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 1ef3_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRLLLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.616 177.584 0.054 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 S N -1.215 114.519 115.700 0.056 0.000 2.666 2 S HA 0.432 4.902 4.470 0.001 0.000 0.239 2 S C 0.274 174.892 174.600 0.030 0.000 1.031 2 S CA 0.542 58.803 58.200 0.103 0.000 1.015 2 S CB -0.074 63.118 63.200 -0.013 0.000 0.981 2 S HN 0.742 nan 8.310 nan 0.000 0.547 3 R N 0.626 121.122 120.500 -0.007 0.000 2.560 3 R HA 0.451 4.791 4.340 0.001 0.000 0.267 3 R C -2.217 174.048 176.300 -0.058 0.000 1.150 3 R CA -0.477 55.593 56.100 -0.049 0.000 0.997 3 R CB 0.686 30.956 30.300 -0.051 0.000 1.250 3 R HN 0.151 nan 8.270 nan 0.000 0.433 4 L N 3.093 124.263 121.223 -0.088 0.000 2.387 4 L HA 0.541 4.881 4.340 0.001 0.000 0.266 4 L C -0.698 176.126 176.870 -0.077 0.000 1.059 4 L CA -0.629 54.164 54.840 -0.077 0.000 0.801 4 L CB 1.269 43.280 42.059 -0.080 0.000 1.223 4 L HN 0.554 nan 8.230 nan 0.000 0.456 5 L N 1.997 123.190 121.223 -0.050 0.000 2.287 5 L HA 0.518 4.858 4.340 0.001 0.000 0.287 5 L C -0.837 176.022 176.870 -0.019 0.000 1.022 5 L CA -0.135 54.686 54.840 -0.031 0.000 0.814 5 L CB 0.879 42.926 42.059 -0.020 0.000 1.217 5 L HN 0.288 nan 8.230 nan 0.000 0.420 6 L N 4.193 125.416 121.223 -0.001 0.000 2.456 6 L HA 0.304 4.644 4.340 0.001 0.000 0.257 6 L C 1.362 178.252 176.870 0.034 0.000 1.162 6 L CA 0.202 55.057 54.840 0.025 0.000 0.808 6 L CB 0.688 42.785 42.059 0.064 0.000 1.136 6 L HN 0.784 nan 8.230 nan 0.000 0.466 7 N N 0.708 119.434 118.700 0.044 0.000 2.530 7 N HA -0.082 4.658 4.740 0.001 0.000 0.216 7 N C -0.148 175.401 175.510 0.065 0.000 1.315 7 N CA 0.291 53.370 53.050 0.048 0.000 0.858 7 N CB -0.316 38.202 38.487 0.052 0.000 1.138 7 N HN 0.710 nan 8.380 nan 0.000 0.473 8 N N -1.689 117.047 118.700 0.060 0.000 2.039 8 N HA 0.107 4.847 4.740 0.001 0.000 0.228 8 N C 0.938 176.474 175.510 0.044 0.000 1.369 8 N CA 0.350 53.437 53.050 0.062 0.000 0.806 8 N CB 0.384 38.910 38.487 0.064 0.000 1.190 8 N HN 0.266 nan 8.380 nan 0.000 0.506 9 G N 0.385 109.208 108.800 0.038 0.000 2.308 9 G HA2 -0.143 3.818 3.960 0.001 0.000 0.221 9 G HA3 -0.143 3.818 3.960 0.001 0.000 0.221 9 G C 0.423 175.343 174.900 0.034 0.000 1.032 9 G CA 0.238 45.355 45.100 0.029 0.000 0.623 9 G HN 0.828 nan 8.290 nan 0.000 0.506 10 A N 0.497 123.350 122.820 0.056 0.000 2.492 10 A HA 0.534 4.854 4.320 0.001 0.000 0.236 10 A C 0.431 178.041 177.584 0.044 0.000 1.078 10 A CA 1.097 53.186 52.037 0.087 0.000 0.773 10 A CB 0.174 19.278 19.000 0.173 0.000 1.023 10 A HN 0.528 nan 8.150 nan 0.000 0.504 11 K N 0.980 121.394 120.400 0.023 0.000 2.502 11 K HA 0.388 4.709 4.320 0.001 0.000 0.254 11 K C -0.917 175.565 176.600 -0.197 0.000 0.947 11 K CA -0.089 56.162 56.287 -0.060 0.000 0.834 11 K CB 1.854 34.332 32.500 -0.035 0.000 1.112 11 K HN 0.782 nan 8.250 nan 0.000 0.427 12 M N 4.626 124.007 119.600 -0.365 0.000 2.108 12 M HA 0.298 4.778 4.480 0.001 0.000 0.354 12 M C -2.455 173.533 176.300 -0.521 0.000 1.229 12 M CA -1.714 53.078 55.300 -0.845 0.000 1.081 12 M CB 0.975 33.062 32.600 -0.855 0.000 1.606 12 M HN 0.164 nan 8.290 nan 0.000 0.467 13 P HA -0.058 nan 4.420 nan 0.000 0.260 13 P C 0.485 177.791 177.300 0.010 0.000 1.172 13 P CA 0.514 63.541 63.100 -0.122 0.000 0.760 13 P CB 0.323 32.043 31.700 0.034 0.000 0.773 14 I N 3.307 123.908 120.570 0.052 0.000 2.454 14 I HA -0.147 4.023 4.170 0.001 0.000 0.254 14 I C 0.589 176.785 176.117 0.132 0.000 1.156 14 I CA 1.184 62.530 61.300 0.077 0.000 1.433 14 I CB 0.188 38.234 38.000 0.078 0.000 1.082 14 I HN 0.202 nan 8.210 nan 0.000 0.432 15 L N 0.271 121.608 121.223 0.191 0.000 2.362 15 L HA 0.702 5.042 4.340 0.001 0.000 0.275 15 L C -0.104 176.899 176.870 0.223 0.000 0.998 15 L CA -0.160 54.782 54.840 0.169 0.000 0.820 15 L CB 1.436 43.559 42.059 0.107 0.000 1.270 15 L HN -0.052 nan 8.230 nan 0.000 0.415 16 G N 3.383 112.235 108.800 0.086 0.000 2.816 16 G HA2 0.593 4.554 3.960 0.001 0.000 0.288 16 G HA3 0.593 4.554 3.960 0.001 0.000 0.288 16 G C -2.044 172.933 174.900 0.128 0.000 1.334 16 G CA -0.715 44.277 45.100 -0.180 0.000 0.978 16 G HN 0.642 nan 8.290 nan 0.000 0.493 17 L N 0.813 122.064 121.223 0.047 0.000 2.313 17 L HA 0.758 5.098 4.340 0.001 0.000 0.283 17 L C 0.618 177.505 176.870 0.028 0.000 1.013 17 L CA -0.328 54.525 54.840 0.023 0.000 0.816 17 L CB 1.299 43.266 42.059 -0.154 0.000 1.236 17 L HN 0.691 nan 8.230 nan 0.000 0.419 18 G N 1.581 110.417 108.800 0.061 0.000 2.476 18 G HA2 0.439 4.400 3.960 0.001 0.000 0.269 18 G HA3 0.439 4.400 3.960 0.001 0.000 0.269 18 G C 0.312 175.267 174.900 0.092 0.000 1.195 18 G CA 0.294 45.458 45.100 0.107 0.000 0.843 18 G HN 0.795 nan 8.290 nan 0.000 0.545 19 T N -2.495 112.157 114.554 0.164 0.000 3.275 19 T HA 0.096 4.446 4.350 0.001 0.000 0.298 19 T C -0.197 174.523 174.700 0.034 0.000 0.988 19 T CA -0.538 61.644 62.100 0.136 0.000 0.936 19 T CB -0.143 68.853 68.868 0.213 0.000 1.159 19 T HN 0.450 nan 8.240 nan 0.000 0.519 20 W N 3.111 124.143 121.300 -0.448 0.000 2.287 20 W HA 0.557 5.217 4.660 0.001 0.000 0.313 20 W C 0.618 176.910 176.519 -0.379 0.000 1.267 20 W CA -0.814 56.016 57.345 -0.859 0.000 1.201 20 W CB 0.397 29.252 29.460 -1.007 0.000 1.196 20 W HN 0.419 nan 8.180 nan 0.000 0.536 21 K N 1.784 121.910 120.400 -0.456 0.000 3.615 21 K HA -0.181 4.140 4.320 0.001 0.000 0.264 21 K C 0.373 176.825 176.600 -0.247 0.000 1.090 21 K CA 1.348 57.346 56.287 -0.481 0.000 1.058 21 K CB -1.662 30.368 32.500 -0.784 0.000 1.304 21 K HN 0.390 nan 8.250 nan 0.000 0.513 22 S N 2.848 118.452 115.700 -0.160 0.000 2.466 22 S HA 0.158 4.628 4.470 0.001 0.000 0.286 22 S C -2.237 172.327 174.600 -0.059 0.000 1.221 22 S CA -0.698 57.446 58.200 -0.093 0.000 1.091 22 S CB 0.383 63.553 63.200 -0.049 0.000 0.956 22 S HN 0.030 nan 8.310 nan 0.000 0.501 23 P HA 0.136 nan 4.420 nan 0.000 0.272 23 P C -1.675 175.615 177.300 -0.018 0.000 1.223 23 P CA -1.594 61.483 63.100 -0.038 0.000 0.784 23 P CB 0.049 31.723 31.700 -0.043 0.000 0.923 24 P HA -0.154 nan 4.420 nan 0.000 0.219 24 P C 1.345 178.645 177.300 -0.001 0.000 1.146 24 P CA 1.649 64.753 63.100 0.006 0.000 0.808 24 P CB -0.473 31.235 31.700 0.014 0.000 0.779 25 G N -0.317 108.479 108.800 -0.008 0.000 2.679 25 G HA2 -0.156 3.804 3.960 0.001 0.000 0.212 25 G HA3 -0.156 3.804 3.960 0.001 0.000 0.212 25 G C 1.266 176.157 174.900 -0.015 0.000 1.137 25 G CA 0.337 45.431 45.100 -0.010 0.000 0.787 25 G HN 0.406 nan 8.290 nan 0.000 0.534 26 Q N -1.327 118.461 119.800 -0.019 0.000 2.043 26 Q HA 0.209 4.550 4.340 0.001 0.000 0.219 26 Q C 1.739 177.724 176.000 -0.026 0.000 0.762 26 Q CA -0.170 55.618 55.803 -0.025 0.000 0.943 26 Q CB 0.485 29.203 28.738 -0.034 0.000 1.194 26 Q HN 0.201 nan 8.270 nan 0.000 0.447 27 V N 1.133 121.036 119.914 -0.017 0.000 2.626 27 V HA -0.189 3.931 4.120 0.001 0.000 0.252 27 V C 1.800 177.886 176.094 -0.013 0.000 1.067 27 V CA 2.391 64.684 62.300 -0.012 0.000 1.081 27 V CB -0.061 31.767 31.823 0.009 0.000 0.686 27 V HN 0.395 nan 8.190 nan 0.000 0.468 28 T N -0.552 113.996 114.554 -0.010 0.000 2.777 28 T HA -0.119 4.231 4.350 0.001 0.000 0.266 28 T C 1.851 176.539 174.700 -0.021 0.000 1.040 28 T CA 1.326 63.419 62.100 -0.011 0.000 1.141 28 T CB -0.170 68.694 68.868 -0.007 0.000 0.868 28 T HN 0.428 nan 8.240 nan 0.000 0.444 29 E N 0.970 121.155 120.200 -0.024 0.000 2.107 29 E HA 0.049 4.399 4.350 0.001 0.000 0.191 29 E C 2.560 179.134 176.600 -0.043 0.000 0.982 29 E CA 0.858 57.240 56.400 -0.029 0.000 0.809 29 E CB -0.350 29.334 29.700 -0.026 0.000 0.756 29 E HN 0.446 nan 8.360 nan 0.000 0.459 30 A N 1.027 123.819 122.820 -0.048 0.000 1.859 30 A HA -0.200 4.120 4.320 0.001 0.000 0.217 30 A C 2.593 180.120 177.584 -0.094 0.000 1.198 30 A CA 2.030 54.025 52.037 -0.070 0.000 0.629 30 A CB -0.938 18.024 19.000 -0.063 0.000 0.830 30 A HN 0.143 nan 8.150 nan 0.000 0.446 31 V N -0.136 119.736 119.914 -0.070 0.000 2.261 31 V HA -0.307 3.813 4.120 0.001 0.000 0.246 31 V C 2.472 178.525 176.094 -0.068 0.000 1.047 31 V CA 2.546 64.804 62.300 -0.071 0.000 1.015 31 V CB -0.855 30.950 31.823 -0.030 0.000 0.642 31 V HN 0.560 nan 8.190 nan 0.000 0.446 32 K N -0.128 120.244 120.400 -0.047 0.000 2.034 32 K HA -0.209 4.111 4.320 0.001 0.000 0.214 32 K C 2.011 178.581 176.600 -0.051 0.000 1.051 32 K CA 1.970 58.234 56.287 -0.039 0.000 0.931 32 K CB -0.680 31.802 32.500 -0.029 0.000 0.715 32 K HN 0.318 nan 8.250 nan 0.000 0.446 33 V N 0.839 120.716 119.914 -0.062 0.000 2.332 33 V HA -0.299 3.821 4.120 0.001 0.000 0.248 33 V C 2.247 178.282 176.094 -0.097 0.000 1.055 33 V CA 2.040 64.300 62.300 -0.067 0.000 1.038 33 V CB -0.809 30.976 31.823 -0.063 0.000 0.651 33 V HN 0.452 nan 8.190 nan 0.000 0.450 34 A N 0.105 122.825 122.820 -0.168 0.000 1.883 34 A HA -0.215 4.106 4.320 0.001 0.000 0.217 34 A C 2.183 179.716 177.584 -0.084 0.000 1.186 34 A CA 2.178 54.033 52.037 -0.303 0.000 0.624 34 A CB -0.581 18.107 19.000 -0.521 0.000 0.822 34 A HN 0.506 nan 8.150 nan 0.000 0.444 35 I N -0.153 120.388 120.570 -0.049 0.000 2.127 35 I HA -0.290 3.880 4.170 0.001 0.000 0.241 35 I C 2.083 178.182 176.117 -0.030 0.000 1.075 35 I CA 1.745 63.044 61.300 -0.001 0.000 1.334 35 I CB -0.742 37.258 38.000 -0.001 0.000 1.040 35 I HN 0.290 nan 8.210 nan 0.000 0.405 36 D N 0.766 121.140 120.400 -0.044 0.000 2.133 36 D HA -0.170 4.471 4.640 0.001 0.000 0.192 36 D C 2.334 178.580 176.300 -0.089 0.000 1.001 36 D CA 1.306 55.276 54.000 -0.051 0.000 0.844 36 D CB -0.442 40.333 40.800 -0.042 0.000 0.944 36 D HN 0.148 nan 8.370 nan 0.000 0.447 37 V N -0.426 119.419 119.914 -0.115 0.000 2.332 37 V HA -0.106 4.014 4.120 0.001 0.000 0.248 37 V C 1.982 177.769 176.094 -0.511 0.000 1.055 37 V CA 2.068 64.232 62.300 -0.225 0.000 1.038 37 V CB -0.274 31.466 31.823 -0.137 0.000 0.651 37 V HN 0.536 nan 8.190 nan 0.000 0.450 38 G N -3.313 105.217 108.800 -0.449 0.000 2.559 38 G HA2 -0.127 3.834 3.960 0.001 0.000 0.202 38 G HA3 -0.127 3.834 3.960 0.001 0.000 0.202 38 G C -0.182 174.572 174.900 -0.244 0.000 0.992 38 G CA -0.449 44.366 45.100 -0.475 0.000 0.764 38 G HN 0.322 nan 8.290 nan 0.000 0.525 39 Y N 1.349 121.474 120.300 -0.292 0.000 2.511 39 Y HA 0.543 5.094 4.550 0.000 0.000 0.332 39 Y C 1.441 177.410 175.900 0.115 0.000 1.177 39 Y CA 0.048 58.208 58.100 0.099 0.000 1.422 39 Y CB 0.694 39.209 38.460 0.091 0.000 1.271 39 Y HN -0.046 nan 8.280 nan 0.000 0.550 40 R N 2.553 123.258 120.500 0.342 0.000 2.698 40 R HA 0.133 4.473 4.340 0.001 0.000 0.422 40 R C -1.215 175.313 176.300 0.381 0.000 1.073 40 R CA -0.363 55.901 56.100 0.274 0.000 1.054 40 R CB -0.140 30.277 30.300 0.195 0.000 1.373 40 R HN 0.666 nan 8.270 nan 0.000 0.593 41 H N -0.108 119.131 119.070 0.282 0.000 3.188 41 H HA 0.422 4.978 4.556 0.001 0.000 0.325 41 H C -1.439 174.056 175.328 0.279 0.000 1.033 41 H CA -0.604 55.627 56.048 0.304 0.000 1.443 41 H CB 0.394 30.306 29.762 0.251 0.000 1.968 41 H HN 0.066 nan 8.280 nan 0.000 0.449 42 I N 3.750 124.560 120.570 0.400 0.000 2.465 42 I HA 0.223 4.394 4.170 0.001 0.000 0.291 42 I C -0.392 175.848 176.117 0.206 0.000 1.014 42 I CA -0.784 60.623 61.300 0.179 0.000 1.093 42 I CB 2.004 40.087 38.000 0.139 0.000 1.267 42 I HN 0.543 nan 8.210 nan 0.000 0.431 43 D N 5.274 125.748 120.400 0.122 0.000 2.329 43 D HA 0.522 5.162 4.640 0.001 0.000 0.232 43 D C -1.125 175.293 176.300 0.198 0.000 1.088 43 D CA -0.015 54.092 54.000 0.178 0.000 0.835 43 D CB 0.836 41.732 40.800 0.160 0.000 1.078 43 D HN 0.482 nan 8.370 nan 0.000 0.495 44 C N 2.930 122.304 119.300 0.122 0.000 2.848 44 C HA 1.036 5.496 4.460 0.001 0.000 0.317 44 C C -0.166 174.675 174.990 -0.249 0.000 1.260 44 C CA -0.635 58.404 59.018 0.036 0.000 1.656 44 C CB 0.873 28.645 27.740 0.055 0.000 2.174 44 C HN 0.781 nan 8.230 nan 0.000 0.479 45 A N -0.571 121.924 122.820 -0.542 0.000 2.606 45 A HA 0.650 4.971 4.320 0.001 0.000 0.293 45 A C -0.072 177.360 177.584 -0.253 0.000 1.082 45 A CA -0.210 51.459 52.037 -0.613 0.000 0.685 45 A CB 0.489 18.671 19.000 -1.363 0.000 1.284 45 A HN 1.047 nan 8.150 nan 0.000 0.408 46 H N 0.612 119.638 119.070 -0.073 0.000 2.363 46 H HA -0.023 4.534 4.556 0.001 0.000 0.301 46 H C 1.531 176.852 175.328 -0.011 0.000 1.074 46 H CA 2.741 58.827 56.048 0.062 0.000 1.354 46 H CB 0.277 30.173 29.762 0.224 0.000 1.397 46 H HN 0.373 nan 8.280 nan 0.000 0.516 47 V N 0.430 120.167 119.914 -0.296 0.000 3.078 47 V HA -0.178 3.942 4.120 0.001 0.000 0.265 47 V C 1.306 177.182 176.094 -0.364 0.000 1.122 47 V CA 1.142 62.961 62.300 -0.803 0.000 1.141 47 V CB -0.851 30.220 31.823 -1.254 0.000 0.735 47 V HN 0.487 nan 8.190 nan 0.000 0.498 48 Y N 0.329 120.499 120.300 -0.217 0.000 2.373 48 Y HA 0.000 4.551 4.550 0.001 0.000 0.293 48 Y C 1.911 177.754 175.900 -0.096 0.000 1.129 48 Y CA 0.233 58.309 58.100 -0.041 0.000 1.226 48 Y CB -0.893 37.618 38.460 0.086 0.000 1.000 48 Y HN 0.453 nan 8.280 nan 0.000 0.549 49 Q N 0.128 119.915 119.800 -0.022 0.000 2.494 49 Q HA -0.254 4.086 4.340 0.001 0.000 0.272 49 Q C -0.070 175.952 176.000 0.036 0.000 1.145 49 Q CA 0.721 56.495 55.803 -0.049 0.000 0.943 49 Q CB -1.720 26.962 28.738 -0.094 0.000 1.338 49 Q HN 0.683 nan 8.270 nan 0.000 0.492 50 N N -1.907 116.843 118.700 0.083 0.000 2.143 50 N HA 0.062 4.802 4.740 0.001 0.000 0.229 50 N C 0.693 176.251 175.510 0.080 0.000 1.294 50 N CA 0.241 53.336 53.050 0.076 0.000 0.883 50 N CB 0.178 38.712 38.487 0.078 0.000 1.148 50 N HN 0.269 nan 8.380 nan 0.000 0.511 51 E N 0.633 120.886 120.200 0.088 0.000 2.273 51 E HA -0.198 4.152 4.350 0.001 0.000 0.198 51 E C 1.280 177.917 176.600 0.062 0.000 1.002 51 E CA 0.999 57.448 56.400 0.082 0.000 0.828 51 E CB 0.006 29.767 29.700 0.100 0.000 0.747 51 E HN 0.361 nan 8.360 nan 0.000 0.491 52 N N 0.142 118.877 118.700 0.058 0.000 2.290 52 N HA -0.117 4.623 4.740 0.001 0.000 0.179 52 N C 1.179 176.707 175.510 0.031 0.000 1.016 52 N CA 0.922 53.998 53.050 0.043 0.000 0.871 52 N CB 0.206 38.721 38.487 0.047 0.000 0.987 52 N HN 0.111 nan 8.380 nan 0.000 0.431 53 E N -0.140 120.079 120.200 0.032 0.000 2.358 53 E HA -0.002 4.349 4.350 0.001 0.000 0.195 53 E C 1.927 178.539 176.600 0.019 0.000 1.010 53 E CA 0.195 56.608 56.400 0.022 0.000 0.856 53 E CB 0.205 29.918 29.700 0.021 0.000 0.795 53 E HN 0.134 nan 8.360 nan 0.000 0.504 54 V N -0.101 119.830 119.914 0.029 0.000 2.346 54 V HA -0.071 4.050 4.120 0.001 0.000 0.244 54 V C 2.297 178.399 176.094 0.014 0.000 1.037 54 V CA 1.731 64.047 62.300 0.026 0.000 1.029 54 V CB -1.046 30.804 31.823 0.046 0.000 0.663 54 V HN 0.394 nan 8.190 nan 0.000 0.454 55 G N 0.410 109.218 108.800 0.013 0.000 2.505 55 G HA2 -0.258 3.703 3.960 0.001 0.000 0.220 55 G HA3 -0.258 3.703 3.960 0.001 0.000 0.220 55 G C 1.667 176.564 174.900 -0.005 0.000 1.145 55 G CA 1.529 46.628 45.100 -0.002 0.000 0.761 55 G HN 0.365 nan 8.290 nan 0.000 0.571 56 V N 1.516 121.430 119.914 0.000 0.000 2.287 56 V HA -0.173 3.947 4.120 0.001 0.000 0.248 56 V C 3.345 179.436 176.094 -0.005 0.000 1.053 56 V CA 2.175 64.473 62.300 -0.002 0.000 1.027 56 V CB -1.017 30.806 31.823 0.001 0.000 0.646 56 V HN 0.515 nan 8.190 nan 0.000 0.447 57 A N -0.078 122.740 122.820 -0.005 0.000 1.908 57 A HA -0.197 4.124 4.320 0.001 0.000 0.218 57 A C 2.178 179.757 177.584 -0.008 0.000 1.181 57 A CA 2.108 54.140 52.037 -0.008 0.000 0.627 57 A CB -0.557 18.437 19.000 -0.010 0.000 0.818 57 A HN 0.517 nan 8.150 nan 0.000 0.445 58 I N -0.646 119.919 120.570 -0.008 0.000 2.113 58 I HA -0.340 3.830 4.170 0.001 0.000 0.238 58 I C 2.859 178.967 176.117 -0.015 0.000 1.070 58 I CA 2.008 63.302 61.300 -0.011 0.000 1.332 58 I CB -0.673 37.316 38.000 -0.019 0.000 1.044 58 I HN 0.588 nan 8.210 nan 0.000 0.402 59 Q N 1.244 121.033 119.800 -0.018 0.000 2.133 59 Q HA -0.310 4.030 4.340 0.001 0.000 0.208 59 Q C 2.127 178.120 176.000 -0.012 0.000 0.991 59 Q CA 2.255 58.048 55.803 -0.017 0.000 0.867 59 Q CB -0.162 28.567 28.738 -0.016 0.000 0.911 59 Q HN 0.504 nan 8.270 nan 0.000 0.417 60 E N -0.448 119.746 120.200 -0.010 0.000 2.031 60 E HA -0.183 4.167 4.350 0.001 0.000 0.193 60 E C 1.802 178.397 176.600 -0.008 0.000 0.994 60 E CA 1.193 57.589 56.400 -0.008 0.000 0.800 60 E CB 0.188 29.883 29.700 -0.008 0.000 0.752 60 E HN 0.237 nan 8.360 nan 0.000 0.447 61 K N 0.249 120.644 120.400 -0.008 0.000 2.288 61 K HA -0.094 4.226 4.320 0.001 0.000 0.201 61 K C 2.028 178.626 176.600 -0.004 0.000 1.048 61 K CA 0.351 56.635 56.287 -0.006 0.000 0.956 61 K CB -0.182 32.315 32.500 -0.005 0.000 0.746 61 K HN 0.150 nan 8.250 nan 0.000 0.461 62 L N 1.653 122.872 121.223 -0.006 0.000 2.072 62 L HA -0.095 4.245 4.340 0.001 0.000 0.205 62 L C 2.463 179.330 176.870 -0.004 0.000 1.079 62 L CA 1.579 56.416 54.840 -0.005 0.000 0.752 62 L CB -0.501 41.551 42.059 -0.012 0.000 0.906 62 L HN 0.210 nan 8.230 nan 0.000 0.436 63 R N -0.599 119.898 120.500 -0.006 0.000 2.148 63 R HA -0.089 4.252 4.340 0.001 0.000 0.227 63 R C 1.419 177.717 176.300 -0.003 0.000 1.103 63 R CA 1.248 57.346 56.100 -0.004 0.000 0.983 63 R CB -0.655 29.642 30.300 -0.005 0.000 0.874 63 R HN 0.362 nan 8.270 nan 0.000 0.451 64 E N 1.059 121.257 120.200 -0.003 0.000 2.511 64 E HA -0.070 4.280 4.350 0.001 0.000 0.196 64 E C -0.262 176.337 176.600 -0.001 0.000 1.066 64 E CA -0.108 56.290 56.400 -0.003 0.000 0.871 64 E CB 0.115 29.813 29.700 -0.004 0.000 0.863 64 E HN 0.238 nan 8.360 nan 0.000 0.520 65 Q N -0.628 119.172 119.800 0.000 0.000 2.434 65 Q HA -0.208 4.133 4.340 0.001 0.000 0.299 65 Q C 0.562 176.564 176.000 0.003 0.000 1.286 65 Q CA 0.235 56.039 55.803 0.002 0.000 0.872 65 Q CB -1.525 27.215 28.738 0.003 0.000 1.193 65 Q HN 0.200 nan 8.270 nan 0.000 0.466 66 V N -1.787 118.128 119.914 0.002 0.000 2.878 66 V HA 0.187 4.308 4.120 0.001 0.000 0.250 66 V C 0.642 176.740 176.094 0.006 0.000 1.075 66 V CA 1.235 63.536 62.300 0.001 0.000 1.096 66 V CB 1.162 32.983 31.823 -0.002 0.000 0.724 66 V HN 0.316 nan 8.190 nan 0.000 0.467 67 V N -0.622 119.298 119.914 0.010 0.000 3.216 67 V HA 0.469 4.590 4.120 0.001 0.000 0.302 67 V C -1.514 174.591 176.094 0.018 0.000 1.286 67 V CA -0.942 61.368 62.300 0.018 0.000 1.048 67 V CB 2.706 34.544 31.823 0.025 0.000 1.081 67 V HN 0.272 nan 8.190 nan 0.000 0.442 68 K N 1.724 122.139 120.400 0.026 0.000 2.208 68 K HA 0.539 4.860 4.320 0.001 0.000 0.247 68 K C 0.426 177.044 176.600 0.031 0.000 0.953 68 K CA -0.865 55.437 56.287 0.026 0.000 0.837 68 K CB 1.746 34.266 32.500 0.032 0.000 1.131 68 K HN 0.562 nan 8.250 nan 0.000 0.431 69 R N 1.480 121.993 120.500 0.022 0.000 2.127 69 R HA -0.156 4.184 4.340 0.001 0.000 0.238 69 R C 1.048 177.386 176.300 0.064 0.000 1.134 69 R CA 1.780 57.884 56.100 0.008 0.000 0.975 69 R CB -0.212 30.077 30.300 -0.018 0.000 0.865 69 R HN 0.600 nan 8.270 nan 0.000 0.447 70 E N 0.568 120.818 120.200 0.083 0.000 2.130 70 E HA -0.203 4.147 4.350 0.001 0.000 0.196 70 E C 1.629 178.290 176.600 0.101 0.000 0.998 70 E CA 1.938 58.399 56.400 0.101 0.000 0.806 70 E CB -0.126 29.616 29.700 0.070 0.000 0.738 70 E HN 0.596 nan 8.360 nan 0.000 0.459 71 E N -0.390 119.860 120.200 0.084 0.000 2.250 71 E HA 0.076 4.426 4.350 0.001 0.000 0.192 71 E C 0.402 177.076 176.600 0.124 0.000 0.986 71 E CA -0.118 56.337 56.400 0.092 0.000 0.849 71 E CB 0.208 29.949 29.700 0.069 0.000 0.797 71 E HN 0.170 nan 8.360 nan 0.000 0.482 72 L N 0.523 121.815 121.223 0.116 0.000 2.466 72 L HA 0.228 4.569 4.340 0.001 0.000 0.257 72 L C -0.346 176.650 176.870 0.210 0.000 1.189 72 L CA -0.338 54.589 54.840 0.146 0.000 0.813 72 L CB 0.504 42.611 42.059 0.080 0.000 1.118 72 L HN 0.007 nan 8.230 nan 0.000 0.471 73 F N 2.881 122.876 119.950 0.075 0.000 2.824 73 F HA 0.414 4.942 4.527 0.000 0.000 0.375 73 F C -0.519 175.334 175.800 0.089 0.000 1.190 73 F CA -0.751 57.271 58.000 0.038 0.000 1.180 73 F CB 0.434 39.400 39.000 -0.057 0.000 1.477 73 F HN 0.045 nan 8.300 nan 0.000 0.542 74 I N 5.122 125.655 120.570 -0.063 0.000 2.428 74 I HA 0.386 4.556 4.170 0.001 0.000 0.289 74 I C -0.110 175.959 176.117 -0.079 0.000 1.019 74 I CA -0.821 60.477 61.300 -0.005 0.000 1.351 74 I CB 1.052 39.012 38.000 -0.066 0.000 1.412 74 I HN 0.116 nan 8.210 nan 0.000 0.513 75 V N 4.752 124.716 119.914 0.083 0.000 2.709 75 V HA 0.665 4.786 4.120 0.001 0.000 0.308 75 V C -0.064 176.085 176.094 0.091 0.000 1.062 75 V CA -0.467 61.886 62.300 0.090 0.000 0.901 75 V CB 2.038 34.007 31.823 0.243 0.000 1.003 75 V HN 0.889 nan 8.190 nan 0.000 0.425 76 S N 3.123 118.888 115.700 0.109 0.000 2.685 76 S HA 0.815 5.286 4.470 0.001 0.000 0.282 76 S C -1.378 173.209 174.600 -0.021 0.000 1.159 76 S CA -0.750 57.513 58.200 0.104 0.000 0.833 76 S CB 2.189 65.522 63.200 0.222 0.000 1.151 76 S HN 0.728 nan 8.310 nan 0.000 0.485 77 K N 0.791 121.105 120.400 -0.142 0.000 2.477 77 K HA 0.506 4.827 4.320 0.001 0.000 0.255 77 K C -1.697 174.765 176.600 -0.230 0.000 0.952 77 K CA -0.757 55.312 56.287 -0.364 0.000 0.826 77 K CB 1.924 34.202 32.500 -0.370 0.000 1.331 77 K HN 0.426 nan 8.250 nan 0.000 0.437 78 L N 2.991 124.006 121.223 -0.347 0.000 2.315 78 L HA 0.248 4.589 4.340 0.001 0.000 0.283 78 L C -0.516 176.568 176.870 0.357 0.000 1.089 78 L CA -0.012 54.825 54.840 -0.005 0.000 0.833 78 L CB 0.267 42.258 42.059 -0.113 0.000 1.170 78 L HN 0.608 nan 8.230 nan 0.000 0.442 79 W N 5.920 127.433 121.300 0.355 0.000 2.158 79 W HA 0.047 4.707 4.660 0.001 0.000 0.339 79 W C 0.994 177.638 176.519 0.209 0.000 1.294 79 W CA -0.877 56.677 57.345 0.350 0.000 1.231 79 W CB 1.213 30.984 29.460 0.519 0.000 1.143 79 W HN 0.707 nan 8.180 nan 0.000 0.571 80 C N 1.939 120.355 119.300 -1.472 0.000 2.398 80 C HA -0.264 4.196 4.460 0.001 0.000 0.279 80 C C 2.599 176.961 174.990 -1.046 0.000 1.250 80 C CA 2.076 60.108 59.018 -1.645 0.000 1.786 80 C CB -1.843 24.113 27.740 -2.974 0.000 2.018 80 C HN 0.798 nan 8.230 nan 0.000 0.494 81 T N -2.721 111.384 114.554 -0.748 0.000 3.035 81 T HA -0.097 4.254 4.350 0.001 0.000 0.268 81 T C 0.808 175.242 174.700 -0.443 0.000 1.109 81 T CA 1.022 62.845 62.100 -0.461 0.000 1.119 81 T CB -0.477 68.179 68.868 -0.352 0.000 0.900 81 T HN 0.618 nan 8.240 nan 0.000 0.503 82 Y N 0.136 120.467 120.300 0.052 0.000 2.683 82 Y HA 0.397 4.948 4.550 0.000 0.000 0.297 82 Y C 1.633 177.603 175.900 0.117 0.000 1.147 82 Y CA -1.063 57.089 58.100 0.086 0.000 1.274 82 Y CB -0.457 38.059 38.460 0.094 0.000 1.143 82 Y HN 0.246 nan 8.280 nan 0.000 0.527 83 H N 0.064 119.140 119.070 0.010 0.000 2.457 83 H HA -0.023 4.534 4.556 0.001 0.000 0.294 83 H C 0.517 175.870 175.328 0.042 0.000 1.064 83 H CA 0.583 56.639 56.048 0.013 0.000 1.330 83 H CB 0.151 29.878 29.762 -0.058 0.000 1.395 83 H HN 0.279 nan 8.280 nan 0.000 0.541 84 E N 1.461 121.746 120.200 0.141 0.000 2.480 84 E HA -0.096 4.255 4.350 0.001 0.000 0.258 84 E C 1.072 177.723 176.600 0.086 0.000 0.984 84 E CA 0.014 56.470 56.400 0.094 0.000 0.930 84 E CB 0.943 30.683 29.700 0.067 0.000 0.936 84 E HN 0.390 nan 8.360 nan 0.000 0.466 85 K N 2.748 123.188 120.400 0.066 0.000 2.173 85 K HA -0.212 4.108 4.320 0.001 0.000 0.207 85 K C 1.825 178.453 176.600 0.047 0.000 1.046 85 K CA 1.640 57.957 56.287 0.050 0.000 0.929 85 K CB -0.225 32.300 32.500 0.042 0.000 0.720 85 K HN 0.651 nan 8.250 nan 0.000 0.453 86 G N 0.508 109.339 108.800 0.052 0.000 2.403 86 G HA2 -0.151 3.809 3.960 0.001 0.000 0.216 86 G HA3 -0.151 3.809 3.960 0.001 0.000 0.216 86 G C 1.383 176.323 174.900 0.065 0.000 1.154 86 G CA 0.290 45.418 45.100 0.047 0.000 0.784 86 G HN 0.188 nan 8.290 nan 0.000 0.538 87 L N 0.551 121.838 121.223 0.106 0.000 2.240 87 L HA -0.009 4.331 4.340 0.001 0.000 0.211 87 L C 2.872 179.831 176.870 0.148 0.000 1.106 87 L CA -0.011 54.934 54.840 0.175 0.000 0.793 87 L CB -0.482 41.755 42.059 0.296 0.000 0.927 87 L HN 0.043 nan 8.230 nan 0.000 0.446 88 V N 0.102 120.087 119.914 0.118 0.000 2.222 88 V HA -0.392 3.728 4.120 0.001 0.000 0.252 88 V C 2.702 178.802 176.094 0.009 0.000 1.060 88 V CA 1.976 64.323 62.300 0.078 0.000 1.027 88 V CB -0.735 31.119 31.823 0.052 0.000 0.644 88 V HN 0.434 nan 8.190 nan 0.000 0.448 89 K N 0.539 120.932 120.400 -0.012 0.000 2.077 89 K HA -0.241 4.079 4.320 0.001 0.000 0.213 89 K C 2.162 178.711 176.600 -0.086 0.000 1.051 89 K CA 2.270 58.525 56.287 -0.054 0.000 0.929 89 K CB -1.091 31.386 32.500 -0.038 0.000 0.715 89 K HN 0.592 nan 8.250 nan 0.000 0.451 90 G N -0.121 108.638 108.800 -0.069 0.000 2.403 90 G HA2 -0.132 3.829 3.960 0.001 0.000 0.216 90 G HA3 -0.132 3.829 3.960 0.001 0.000 0.216 90 G C 1.647 176.432 174.900 -0.191 0.000 1.154 90 G CA 0.957 46.000 45.100 -0.095 0.000 0.784 90 G HN 0.438 nan 8.290 nan 0.000 0.538 91 A N 0.102 122.748 122.820 -0.290 0.000 1.902 91 A HA -0.126 4.194 4.320 0.001 0.000 0.217 91 A C 2.579 179.963 177.584 -0.334 0.000 1.181 91 A CA 1.826 53.504 52.037 -0.599 0.000 0.623 91 A CB -1.193 17.279 19.000 -0.881 0.000 0.818 91 A HN 0.540 nan 8.150 nan 0.000 0.443 92 C N -0.960 118.211 119.300 -0.216 0.000 2.432 92 C HA -0.125 4.335 4.460 0.001 0.000 0.277 92 C C 2.699 177.506 174.990 -0.306 0.000 1.249 92 C CA 1.740 60.544 59.018 -0.357 0.000 1.725 92 C CB -1.359 26.093 27.740 -0.479 0.000 2.028 92 C HN 0.690 nan 8.230 nan 0.000 0.477 93 Q N 0.399 120.064 119.800 -0.224 0.000 2.135 93 Q HA -0.225 4.116 4.340 0.001 0.000 0.204 93 Q C 2.230 178.147 176.000 -0.138 0.000 0.981 93 Q CA 2.144 57.848 55.803 -0.165 0.000 0.856 93 Q CB -0.115 28.550 28.738 -0.121 0.000 0.902 93 Q HN 0.627 nan 8.270 nan 0.000 0.425 94 K N -0.569 119.738 120.400 -0.155 0.000 2.103 94 K HA -0.111 4.210 4.320 0.001 0.000 0.207 94 K C 1.881 178.434 176.600 -0.079 0.000 1.048 94 K CA 1.865 58.080 56.287 -0.119 0.000 0.930 94 K CB -0.560 31.824 32.500 -0.194 0.000 0.716 94 K HN 0.113 nan 8.250 nan 0.000 0.444 95 T N 0.893 115.383 114.554 -0.106 0.000 2.746 95 T HA -0.055 4.296 4.350 0.001 0.000 0.267 95 T C 1.586 176.249 174.700 -0.062 0.000 1.039 95 T CA 1.485 63.560 62.100 -0.041 0.000 1.142 95 T CB -0.151 68.700 68.868 -0.028 0.000 0.866 95 T HN 0.141 nan 8.240 nan 0.000 0.444 96 L N 1.355 122.509 121.223 -0.115 0.000 2.141 96 L HA -0.073 4.267 4.340 0.001 0.000 0.209 96 L C 2.850 179.676 176.870 -0.073 0.000 1.094 96 L CA 1.263 56.036 54.840 -0.110 0.000 0.763 96 L CB -0.596 41.382 42.059 -0.134 0.000 0.908 96 L HN 0.367 nan 8.230 nan 0.000 0.437 97 S N -1.058 114.608 115.700 -0.056 0.000 2.362 97 S HA -0.140 4.331 4.470 0.001 0.000 0.221 97 S C 1.590 176.181 174.600 -0.015 0.000 1.032 97 S CA 0.859 59.039 58.200 -0.034 0.000 0.973 97 S CB -0.319 62.865 63.200 -0.027 0.000 0.849 97 S HN 0.300 nan 8.310 nan 0.000 0.465 98 D N 2.246 122.647 120.400 0.002 0.000 2.087 98 D HA -0.038 4.602 4.640 0.001 0.000 0.192 98 D C 1.883 178.189 176.300 0.009 0.000 0.993 98 D CA 1.230 55.244 54.000 0.024 0.000 0.828 98 D CB -0.622 40.215 40.800 0.062 0.000 0.968 98 D HN 0.364 nan 8.370 nan 0.000 0.448 99 L N -0.016 121.205 121.223 -0.003 0.000 2.549 99 L HA -0.046 4.295 4.340 0.001 0.000 0.229 99 L C 0.307 177.154 176.870 -0.038 0.000 1.158 99 L CA 0.399 55.228 54.840 -0.018 0.000 0.842 99 L CB -0.392 41.648 42.059 -0.031 0.000 0.952 99 L HN 0.064 nan 8.230 nan 0.000 0.452 100 K N 0.483 120.859 120.400 -0.039 0.000 3.257 100 K HA -0.183 4.138 4.320 0.001 0.000 0.270 100 K C -0.784 175.772 176.600 -0.073 0.000 0.984 100 K CA 0.420 56.680 56.287 -0.046 0.000 0.739 100 K CB -1.770 30.711 32.500 -0.031 0.000 1.351 100 K HN 0.257 nan 8.250 nan 0.000 0.463 101 L N 0.079 121.242 121.223 -0.101 0.000 2.370 101 L HA 0.284 4.625 4.340 0.001 0.000 0.266 101 L C 0.973 177.754 176.870 -0.148 0.000 1.002 101 L CA -0.931 53.811 54.840 -0.162 0.000 0.818 101 L CB 1.669 43.593 42.059 -0.224 0.000 1.325 101 L HN 0.129 nan 8.230 nan 0.000 0.418 102 D N -0.274 120.033 120.400 -0.154 0.000 2.348 102 D HA 0.022 4.663 4.640 0.001 0.000 0.211 102 D C -0.344 175.990 176.300 0.056 0.000 0.998 102 D CA 0.640 54.619 54.000 -0.036 0.000 0.873 102 D CB -0.009 40.816 40.800 0.042 0.000 0.925 102 D HN 0.416 nan 8.370 nan 0.000 0.524 103 Y N -2.576 117.658 120.300 -0.110 0.000 2.662 103 Y HA 0.505 5.055 4.550 0.001 0.000 0.334 103 Y C -2.058 173.748 175.900 -0.156 0.000 1.185 103 Y CA -1.581 56.434 58.100 -0.142 0.000 1.074 103 Y CB 0.716 39.099 38.460 -0.127 0.000 1.330 103 Y HN -0.236 nan 8.280 nan 0.000 0.458 104 L N 2.608 123.835 121.223 0.006 0.000 2.334 104 L HA 0.421 4.761 4.340 0.001 0.000 0.273 104 L C 0.169 177.020 176.870 -0.032 0.000 1.013 104 L CA -0.754 54.023 54.840 -0.106 0.000 0.816 104 L CB 1.745 43.720 42.059 -0.139 0.000 1.278 104 L HN 0.854 nan 8.230 nan 0.000 0.431 105 D N 1.262 121.522 120.400 -0.234 0.000 2.194 105 D HA 0.044 4.684 4.640 0.001 0.000 0.204 105 D C -0.167 175.868 176.300 -0.443 0.000 0.964 105 D CA 1.264 55.007 54.000 -0.429 0.000 0.846 105 D CB 0.807 41.021 40.800 -0.977 0.000 0.962 105 D HN 0.037 nan 8.370 nan 0.000 0.490 106 L N 0.475 121.494 121.223 -0.339 0.000 2.580 106 L HA 0.259 4.600 4.340 0.001 0.000 0.266 106 L C -2.008 174.895 176.870 0.054 0.000 0.955 106 L CA -0.847 53.939 54.840 -0.091 0.000 0.886 106 L CB 1.700 43.775 42.059 0.027 0.000 1.263 106 L HN -0.218 nan 8.230 nan 0.000 0.406 107 Y N 5.390 125.636 120.300 -0.090 0.000 2.328 107 Y HA 0.737 5.287 4.550 0.000 0.000 0.337 107 Y C -1.144 174.726 175.900 -0.051 0.000 0.966 107 Y CA -0.947 57.105 58.100 -0.079 0.000 1.136 107 Y CB 1.240 39.636 38.460 -0.106 0.000 1.170 107 Y HN 0.553 nan 8.280 nan 0.000 0.470 108 L N 6.477 127.521 121.223 -0.298 0.000 2.330 108 L HA 0.536 4.877 4.340 0.001 0.000 0.271 108 L C -0.423 176.259 176.870 -0.313 0.000 1.013 108 L CA -1.133 53.566 54.840 -0.235 0.000 0.816 108 L CB 2.082 44.039 42.059 -0.170 0.000 1.287 108 L HN 0.501 nan 8.230 nan 0.000 0.435 109 I N 1.424 121.901 120.570 -0.155 0.000 2.347 109 I HA 0.015 4.185 4.170 0.001 0.000 0.294 109 I C 1.354 177.529 176.117 0.096 0.000 1.090 109 I CA 0.014 61.292 61.300 -0.037 0.000 1.314 109 I CB 0.446 38.501 38.000 0.090 0.000 1.423 109 I HN 0.704 nan 8.210 nan 0.000 0.503 110 H N 5.711 124.799 119.070 0.031 0.000 2.272 110 H HA -0.189 4.367 4.556 0.000 0.000 0.289 110 H C -0.303 174.998 175.328 -0.045 0.000 1.100 110 H CA 2.112 58.185 56.048 0.043 0.000 1.209 110 H CB 0.308 30.225 29.762 0.258 0.000 1.348 110 H HN 0.521 nan 8.280 nan 0.000 0.481 111 W N -1.720 119.730 121.300 0.249 0.000 3.032 111 W HA 0.260 4.920 4.660 0.000 0.000 0.335 111 W C -1.761 174.796 176.519 0.063 0.000 1.154 111 W CA -2.009 55.392 57.345 0.094 0.000 1.204 111 W CB 1.453 30.780 29.460 -0.221 0.000 1.416 111 W HN -0.095 nan 8.180 nan 0.000 0.521 112 P HA -0.046 nan 4.420 nan 0.000 0.242 112 P C 0.361 177.498 177.300 -0.273 0.000 1.197 112 P CA 0.979 63.787 63.100 -0.486 0.000 0.765 112 P CB 0.088 31.144 31.700 -1.073 0.000 0.936 113 T N -2.134 112.208 114.554 -0.354 0.000 2.947 113 T HA 0.594 4.945 4.350 0.001 0.000 0.337 113 T C 0.595 174.726 174.700 -0.948 0.000 1.139 113 T CA -0.810 60.847 62.100 -0.739 0.000 0.992 113 T CB 0.867 69.195 68.868 -0.900 0.000 1.043 113 T HN -0.026 nan 8.240 nan 0.000 0.498 114 G N 2.383 110.658 108.800 -0.873 0.000 2.503 114 G HA2 0.576 4.536 3.960 0.001 0.000 0.257 114 G HA3 0.576 4.536 3.960 0.001 0.000 0.257 114 G C -0.647 174.076 174.900 -0.296 0.000 1.214 114 G CA -0.832 43.606 45.100 -1.103 0.000 0.839 114 G HN 0.700 nan 8.290 nan 0.000 0.559 115 F N -0.546 119.173 119.950 -0.384 0.000 2.585 115 F HA 0.441 4.969 4.527 0.001 0.000 0.350 115 F C 0.810 176.515 175.800 -0.159 0.000 1.074 115 F CA -1.402 56.472 58.000 -0.209 0.000 1.032 115 F CB 1.754 40.608 39.000 -0.244 0.000 1.330 115 F HN 0.376 nan 8.300 nan 0.000 0.495 116 K N 0.841 121.312 120.400 0.119 0.000 2.298 116 K HA 0.347 4.667 4.320 0.001 0.000 0.280 116 K C -2.947 173.643 176.600 -0.018 0.000 1.032 116 K CA -1.583 54.719 56.287 0.025 0.000 0.958 116 K CB 0.165 32.671 32.500 0.010 0.000 0.978 116 K HN 0.070 nan 8.250 nan 0.000 0.472 117 P HA 0.097 nan 4.420 nan 0.000 0.265 117 P C -0.335 176.918 177.300 -0.079 0.000 1.193 117 P CA 0.162 63.197 63.100 -0.107 0.000 0.765 117 P CB 0.973 32.629 31.700 -0.074 0.000 0.823 118 G N 1.730 110.461 108.800 -0.115 0.000 2.328 118 G HA2 0.259 4.219 3.960 0.001 0.000 0.295 118 G HA3 0.259 4.219 3.960 0.001 0.000 0.295 118 G C -0.243 174.592 174.900 -0.109 0.000 1.413 118 G CA -0.599 44.457 45.100 -0.074 0.000 0.817 118 G HN 0.266 nan 8.290 nan 0.000 0.546 119 K N -0.096 120.259 120.400 -0.074 0.000 2.504 119 K HA 0.135 4.456 4.320 0.001 0.000 0.195 119 K C 0.535 177.036 176.600 -0.164 0.000 1.036 119 K CA 0.855 57.083 56.287 -0.097 0.000 0.984 119 K CB -0.121 32.360 32.500 -0.031 0.000 0.788 119 K HN 0.519 nan 8.250 nan 0.000 0.488 120 E N -0.599 119.542 120.200 -0.099 0.000 2.175 120 E HA 0.183 4.533 4.350 0.001 0.000 0.278 120 E C -0.063 176.548 176.600 0.018 0.000 0.969 120 E CA -0.448 55.941 56.400 -0.018 0.000 0.796 120 E CB 0.735 30.489 29.700 0.090 0.000 1.104 120 E HN 0.015 nan 8.360 nan 0.000 0.395 121 F N 1.115 121.183 119.950 0.197 0.000 2.234 121 F HA -0.008 4.519 4.527 0.000 0.000 0.299 121 F C 0.659 176.608 175.800 0.248 0.000 1.087 121 F CA 0.768 58.915 58.000 0.244 0.000 1.340 121 F CB 0.123 39.007 39.000 -0.193 0.000 1.031 121 F HN 0.388 nan 8.300 nan 0.000 0.500 122 F N 0.378 120.638 119.950 0.517 0.000 2.564 122 F HA 0.369 4.896 4.527 0.001 0.000 0.361 122 F C -2.547 173.269 175.800 0.028 0.000 1.161 122 F CA -2.690 55.450 58.000 0.233 0.000 1.198 122 F CB 0.417 39.514 39.000 0.161 0.000 1.424 122 F HN -0.346 nan 8.300 nan 0.000 0.517 123 P HA 0.106 nan 4.420 nan 0.000 0.266 123 P C -0.519 176.749 177.300 -0.053 0.000 1.419 123 P CA 0.241 63.348 63.100 0.011 0.000 1.112 123 P CB 0.140 31.838 31.700 -0.002 0.000 1.438 124 L N 3.514 124.732 121.223 -0.009 0.000 2.367 124 L HA 0.213 4.554 4.340 0.001 0.000 0.275 124 L C 1.400 178.247 176.870 -0.039 0.000 1.129 124 L CA -0.569 54.248 54.840 -0.039 0.000 0.839 124 L CB 0.230 42.280 42.059 -0.016 0.000 1.133 124 L HN 0.330 nan 8.230 nan 0.000 0.453 125 D N 2.586 122.952 120.400 -0.057 0.000 2.376 125 D HA -0.002 4.639 4.640 0.001 0.000 0.268 125 D C 0.817 177.096 176.300 -0.036 0.000 1.252 125 D CA -0.368 53.605 54.000 -0.046 0.000 1.041 125 D CB 0.554 41.320 40.800 -0.057 0.000 1.109 125 D HN 0.443 nan 8.370 nan 0.000 0.552 126 E N 0.236 120.417 120.200 -0.032 0.000 2.021 126 E HA -0.217 4.134 4.350 0.001 0.000 0.200 126 E C 1.933 178.515 176.600 -0.030 0.000 1.015 126 E CA 1.992 58.377 56.400 -0.026 0.000 0.824 126 E CB -1.208 28.478 29.700 -0.024 0.000 0.762 126 E HN 0.641 nan 8.360 nan 0.000 0.454 127 S N 0.084 115.762 115.700 -0.036 0.000 2.693 127 S HA 0.056 4.526 4.470 0.001 0.000 0.243 127 S C 1.580 176.152 174.600 -0.047 0.000 0.973 127 S CA 1.005 59.181 58.200 -0.040 0.000 0.969 127 S CB -0.654 62.519 63.200 -0.045 0.000 0.771 127 S HN 0.552 nan 8.310 nan 0.000 0.542 128 G N 0.022 108.794 108.800 -0.046 0.000 2.245 128 G HA2 -0.329 3.631 3.960 0.001 0.000 0.264 128 G HA3 -0.329 3.631 3.960 0.001 0.000 0.264 128 G C 0.235 175.090 174.900 -0.075 0.000 0.985 128 G CA 0.373 45.441 45.100 -0.053 0.000 0.625 128 G HN 1.207 nan 8.290 nan 0.000 0.536 129 N N -0.607 118.044 118.700 -0.081 0.000 2.444 129 N HA 0.642 5.383 4.740 0.001 0.000 0.255 129 N C 0.451 175.887 175.510 -0.123 0.000 1.255 129 N CA 0.581 53.569 53.050 -0.103 0.000 0.933 129 N CB 1.393 nan 38.487 nan 0.000 1.143 129 N HN 1.274 nan 8.380 nan 0.000 0.453 130 V N 1.022 120.828 119.914 -0.180 0.000 2.644 130 V HA 0.497 4.618 4.120 0.001 0.000 0.295 130 V C 0.177 176.128 176.094 -0.237 0.000 1.053 130 V CA -0.474 61.657 62.300 -0.283 0.000 0.987 130 V CB 1.460 32.909 31.823 -0.622 0.000 1.006 130 V HN 0.659 nan 8.190 nan 0.000 0.472 131 V N 9.185 128.976 119.914 -0.205 0.000 2.455 131 V HA 0.355 4.476 4.120 0.001 0.000 0.273 131 V C -1.882 174.177 176.094 -0.057 0.000 1.045 131 V CA -0.963 61.267 62.300 -0.116 0.000 0.976 131 V CB 1.130 32.911 31.823 -0.070 0.000 0.993 131 V HN 0.876 nan 8.190 nan 0.000 0.475 132 P HA 0.378 nan 4.420 nan 0.000 0.284 132 P C -0.914 176.396 177.300 0.016 0.000 1.287 132 P CA -0.575 62.546 63.100 0.036 0.000 0.824 132 P CB 1.653 33.110 31.700 -0.405 0.000 1.180 133 S N -1.534 114.199 115.700 0.055 0.000 2.501 133 S HA 0.304 4.774 4.470 0.001 0.000 0.301 133 S C -0.345 174.265 174.600 0.017 0.000 1.096 133 S CA -0.633 57.582 58.200 0.025 0.000 1.063 133 S CB 0.771 63.990 63.200 0.031 0.000 1.042 133 S HN 0.363 nan 8.310 nan 0.000 0.494 134 D N 2.444 122.846 120.400 0.004 0.000 2.608 134 D HA 0.287 4.927 4.640 0.001 0.000 0.224 134 D C 0.236 176.553 176.300 0.028 0.000 1.123 134 D CA -0.003 54.000 54.000 0.006 0.000 1.030 134 D CB -0.342 40.455 40.800 -0.005 0.000 1.093 134 D HN 0.664 nan 8.370 nan 0.000 0.497 135 T N -0.029 114.556 114.554 0.052 0.000 2.950 135 T HA 0.424 4.775 4.350 0.001 0.000 0.288 135 T C -0.075 174.671 174.700 0.077 0.000 1.035 135 T CA -1.215 60.928 62.100 0.072 0.000 1.028 135 T CB 1.482 70.415 68.868 0.107 0.000 1.109 135 T HN 0.077 nan 8.240 nan 0.000 0.514 136 N N 0.720 119.466 118.700 0.077 0.000 2.476 136 N HA 0.210 4.951 4.740 0.001 0.000 0.257 136 N C 0.806 176.373 175.510 0.096 0.000 0.970 136 N CA -0.858 52.236 53.050 0.074 0.000 0.938 136 N CB 1.048 39.570 38.487 0.058 0.000 1.144 136 N HN 0.676 nan 8.380 nan 0.000 0.500 137 I N 4.481 125.112 120.570 0.101 0.000 2.147 137 I HA -0.333 3.837 4.170 0.001 0.000 0.245 137 I C 1.501 177.720 176.117 0.170 0.000 1.059 137 I CA 1.629 63.006 61.300 0.128 0.000 1.320 137 I CB 0.098 38.151 38.000 0.088 0.000 1.021 137 I HN 0.569 nan 8.210 nan 0.000 0.415 138 L N -0.178 121.131 121.223 0.143 0.000 2.093 138 L HA -0.201 4.139 4.340 0.001 0.000 0.208 138 L C 2.283 179.283 176.870 0.217 0.000 1.085 138 L CA 1.721 56.679 54.840 0.196 0.000 0.755 138 L CB -2.073 40.064 42.059 0.131 0.000 0.904 138 L HN 0.331 nan 8.230 nan 0.000 0.435 139 D N -0.297 120.187 120.400 0.140 0.000 2.144 139 D HA -0.141 4.500 4.640 0.001 0.000 0.199 139 D C 1.965 178.325 176.300 0.100 0.000 0.984 139 D CA 1.633 55.697 54.000 0.106 0.000 0.834 139 D CB 0.283 41.130 40.800 0.077 0.000 0.955 139 D HN 0.338 nan 8.370 nan 0.000 0.465 140 T N 0.035 114.656 114.554 0.112 0.000 2.812 140 T HA -0.138 4.212 4.350 0.001 0.000 0.264 140 T C 1.650 176.410 174.700 0.100 0.000 1.042 140 T CA 0.412 62.550 62.100 0.063 0.000 1.140 140 T CB -0.291 68.566 68.868 -0.018 0.000 0.870 140 T HN 0.374 nan 8.240 nan 0.000 0.445 141 W N 2.022 123.327 121.300 0.009 0.000 2.342 141 W HA -0.187 4.473 4.660 -0.000 0.000 0.297 141 W C 2.465 179.009 176.519 0.042 0.000 1.213 141 W CA 1.116 58.476 57.345 0.025 0.000 1.251 141 W CB -0.288 29.198 29.460 0.044 0.000 1.136 141 W HN 0.305 nan 8.180 nan 0.000 0.526 142 A N 0.899 123.753 122.820 0.058 0.000 1.883 142 A HA -0.145 4.175 4.320 0.001 0.000 0.217 142 A C 2.128 179.664 177.584 -0.079 0.000 1.186 142 A CA 2.751 54.782 52.037 -0.011 0.000 0.624 142 A CB -1.373 17.656 19.000 0.048 0.000 0.822 142 A HN 0.299 nan 8.150 nan 0.000 0.444 143 A N -0.933 121.853 122.820 -0.056 0.000 1.902 143 A HA -0.123 4.197 4.320 0.001 0.000 0.217 143 A C 2.206 179.717 177.584 -0.121 0.000 1.181 143 A CA 1.961 53.962 52.037 -0.061 0.000 0.623 143 A CB -0.499 18.489 19.000 -0.020 0.000 0.818 143 A HN 0.450 nan 8.150 nan 0.000 0.443 144 M N -0.348 119.126 119.600 -0.210 0.000 2.080 144 M HA -0.171 4.309 4.480 0.001 0.000 0.260 144 M C 1.931 178.014 176.300 -0.362 0.000 1.068 144 M CA 1.653 56.771 55.300 -0.303 0.000 1.109 144 M CB -1.572 30.706 32.600 -0.538 0.000 1.342 144 M HN 0.530 nan 8.290 nan 0.000 0.405 145 E N 0.070 120.016 120.200 -0.423 0.000 2.160 145 E HA -0.209 4.141 4.350 0.001 0.000 0.195 145 E C 1.865 178.444 176.600 -0.034 0.000 0.991 145 E CA 1.074 57.388 56.400 -0.143 0.000 0.810 145 E CB -0.133 29.563 29.700 -0.008 0.000 0.742 145 E HN 0.597 nan 8.360 nan 0.000 0.466 146 E N 0.381 120.539 120.200 -0.071 0.000 2.208 146 E HA -0.113 4.237 4.350 0.001 0.000 0.193 146 E C 2.115 178.659 176.600 -0.093 0.000 0.988 146 E CA 0.368 56.741 56.400 -0.045 0.000 0.828 146 E CB 0.058 29.733 29.700 -0.042 0.000 0.763 146 E HN 0.299 nan 8.360 nan 0.000 0.478 147 L N 0.483 121.620 121.223 -0.143 0.000 2.141 147 L HA -0.139 4.201 4.340 0.001 0.000 0.209 147 L C 2.358 179.108 176.870 -0.201 0.000 1.094 147 L CA 0.717 55.458 54.840 -0.166 0.000 0.763 147 L CB -0.371 41.579 42.059 -0.182 0.000 0.908 147 L HN 0.073 nan 8.230 nan 0.000 0.437 148 V N -0.517 119.226 119.914 -0.286 0.000 2.323 148 V HA -0.223 3.897 4.120 0.001 0.000 0.244 148 V C 2.073 178.026 176.094 -0.236 0.000 1.041 148 V CA 1.644 63.702 62.300 -0.403 0.000 1.025 148 V CB -0.468 30.794 31.823 -0.934 0.000 0.656 148 V HN 0.351 nan 8.190 nan 0.000 0.451 149 D N 0.171 120.515 120.400 -0.093 0.000 2.084 149 D HA -0.187 4.454 4.640 0.001 0.000 0.194 149 D C 2.173 178.445 176.300 -0.047 0.000 0.990 149 D CA 1.393 55.397 54.000 0.007 0.000 0.826 149 D CB -0.295 40.541 40.800 0.059 0.000 0.971 149 D HN 0.406 nan 8.370 nan 0.000 0.453 150 E N -0.505 119.657 120.200 -0.064 0.000 2.273 150 E HA -0.103 4.248 4.350 0.001 0.000 0.198 150 E C 1.334 177.883 176.600 -0.084 0.000 1.002 150 E CA 1.374 57.732 56.400 -0.069 0.000 0.828 150 E CB -0.345 29.307 29.700 -0.079 0.000 0.747 150 E HN 0.399 nan 8.360 nan 0.000 0.491 151 G N -1.174 107.559 108.800 -0.113 0.000 2.175 151 G HA2 -0.303 3.658 3.960 0.001 0.000 0.244 151 G HA3 -0.303 3.658 3.960 0.001 0.000 0.244 151 G C 0.860 175.686 174.900 -0.122 0.000 0.982 151 G CA 0.434 45.457 45.100 -0.129 0.000 0.641 151 G HN 0.289 nan 8.290 nan 0.000 0.527 152 L N -0.207 120.944 121.223 -0.120 0.000 2.056 152 L HA 0.196 4.536 4.340 0.001 0.000 0.207 152 L C 1.631 178.440 176.870 -0.100 0.000 1.078 152 L CA 1.845 56.618 54.840 -0.111 0.000 0.749 152 L CB -0.306 41.657 42.059 -0.161 0.000 0.901 152 L HN 0.604 nan 8.230 nan 0.000 0.433 153 V N -4.130 115.694 119.914 -0.149 0.000 2.709 153 V HA 0.341 4.461 4.120 0.001 0.000 0.308 153 V C 0.561 176.559 176.094 -0.160 0.000 1.062 153 V CA -0.956 61.267 62.300 -0.127 0.000 0.901 153 V CB 1.999 33.728 31.823 -0.157 0.000 1.003 153 V HN 0.026 nan 8.190 nan 0.000 0.425 154 K N 2.912 123.237 120.400 -0.125 0.000 2.288 154 K HA 0.406 4.726 4.320 0.001 0.000 0.201 154 K C 0.651 177.163 176.600 -0.147 0.000 1.048 154 K CA 1.445 57.636 56.287 -0.161 0.000 0.956 154 K CB 0.102 32.523 32.500 -0.131 0.000 0.746 154 K HN 1.156 nan 8.250 nan 0.000 0.461 155 A N 1.003 123.750 122.820 -0.122 0.000 2.606 155 A HA 0.700 5.020 4.320 0.001 0.000 0.293 155 A C -1.016 176.531 177.584 -0.061 0.000 1.082 155 A CA -0.955 51.034 52.037 -0.080 0.000 0.685 155 A CB 1.245 20.254 19.000 0.015 0.000 1.284 155 A HN 0.185 nan 8.150 nan 0.000 0.408 156 I N -1.761 118.791 120.570 -0.030 0.000 2.934 156 I HA 1.003 5.173 4.170 0.001 0.000 0.306 156 I C 0.054 176.267 176.117 0.160 0.000 1.110 156 I CA -0.754 60.540 61.300 -0.011 0.000 1.019 156 I CB 2.306 40.160 38.000 -0.243 0.000 1.227 156 I HN 1.096 nan 8.210 nan 0.000 0.434 157 G N 3.454 112.357 108.800 0.171 0.000 2.634 157 G HA2 0.684 4.644 3.960 0.001 0.000 0.309 157 G HA3 0.684 4.644 3.960 0.001 0.000 0.309 157 G C -1.402 173.509 174.900 0.017 0.000 1.299 157 G CA -0.827 44.370 45.100 0.161 0.000 0.798 157 G HN 0.986 nan 8.290 nan 0.000 0.490 158 I N -2.494 117.950 120.570 -0.210 0.000 3.002 158 I HA 0.888 5.058 4.170 0.001 0.000 0.310 158 I C -0.730 175.189 176.117 -0.330 0.000 1.087 158 I CA -1.101 59.864 61.300 -0.558 0.000 1.017 158 I CB 2.310 39.504 38.000 -1.343 0.000 1.226 158 I HN 0.596 nan 8.210 nan 0.000 0.443 159 S N 2.548 118.110 115.700 -0.231 0.000 2.548 159 S HA 0.428 4.898 4.470 0.001 0.000 0.276 159 S C -0.456 174.210 174.600 0.112 0.000 1.129 159 S CA -0.507 57.667 58.200 -0.044 0.000 0.931 159 S CB 0.748 63.882 63.200 -0.109 0.000 1.068 159 S HN 0.904 nan 8.310 nan 0.000 0.480 160 N N 1.629 120.383 118.700 0.091 0.000 2.758 160 N HA -0.151 4.590 4.740 0.001 0.000 0.248 160 N C -1.433 174.250 175.510 0.287 0.000 1.076 160 N CA 0.837 53.946 53.050 0.098 0.000 0.696 160 N CB -1.537 36.680 38.487 -0.449 0.000 0.979 160 N HN 0.435 nan 8.380 nan 0.000 0.550 161 F N 1.335 121.282 119.950 -0.005 0.000 2.444 161 F HA 0.326 4.853 4.527 0.000 0.000 0.342 161 F C 1.162 176.967 175.800 0.008 0.000 1.121 161 F CA -1.313 56.674 58.000 -0.022 0.000 0.997 161 F CB 1.044 40.022 39.000 -0.035 0.000 1.130 161 F HN 0.066 nan 8.300 nan 0.000 0.454 162 N N 1.642 120.397 118.700 0.092 0.000 2.379 162 N HA 0.022 4.762 4.740 0.001 0.000 0.260 162 N C 1.269 176.768 175.510 -0.019 0.000 1.254 162 N CA -0.150 52.942 53.050 0.070 0.000 0.958 162 N CB -0.013 38.476 38.487 0.003 0.000 1.208 162 N HN 0.665 nan 8.380 nan 0.000 0.532 163 H N -0.559 118.370 119.070 -0.235 0.000 2.456 163 H HA -0.043 4.513 4.556 0.000 0.000 0.296 163 H C 1.172 176.240 175.328 -0.433 0.000 1.079 163 H CA 1.239 56.941 56.048 -0.577 0.000 1.322 163 H CB -0.255 28.962 29.762 -0.907 0.000 1.388 163 H HN 0.511 nan 8.280 nan 0.000 0.538 164 L N 0.373 121.097 121.223 -0.831 0.000 2.179 164 L HA -0.092 4.249 4.340 0.001 0.000 0.208 164 L C 2.776 179.475 176.870 -0.286 0.000 1.096 164 L CA 0.877 55.351 54.840 -0.610 0.000 0.779 164 L CB -0.266 41.451 42.059 -0.570 0.000 0.922 164 L HN 0.255 nan 8.230 nan 0.000 0.443 165 Q N -0.634 119.041 119.800 -0.209 0.000 2.172 165 Q HA -0.106 4.234 4.340 0.001 0.000 0.200 165 Q C 2.327 178.363 176.000 0.060 0.000 0.964 165 Q CA 1.000 56.741 55.803 -0.103 0.000 0.855 165 Q CB 0.026 28.636 28.738 -0.212 0.000 0.918 165 Q HN 0.343 nan 8.270 nan 0.000 0.444 166 V N 0.964 120.923 119.914 0.073 0.000 2.283 166 V HA -0.217 3.904 4.120 0.001 0.000 0.243 166 V C 2.117 178.230 176.094 0.032 0.000 1.039 166 V CA 1.941 64.296 62.300 0.092 0.000 1.016 166 V CB -0.438 31.490 31.823 0.176 0.000 0.650 166 V HN 0.278 nan 8.190 nan 0.000 0.449 167 E N 0.747 120.967 120.200 0.033 0.000 2.160 167 E HA -0.264 4.086 4.350 0.001 0.000 0.195 167 E C 2.119 178.714 176.600 -0.008 0.000 0.991 167 E CA 1.906 58.341 56.400 0.058 0.000 0.810 167 E CB -0.408 29.312 29.700 0.033 0.000 0.742 167 E HN 0.702 nan 8.360 nan 0.000 0.466 168 M N -1.295 118.278 119.600 -0.045 0.000 2.476 168 M HA 0.018 4.498 4.480 0.001 0.000 0.262 168 M C 1.350 177.614 176.300 -0.061 0.000 1.079 168 M CA 1.327 56.599 55.300 -0.047 0.000 1.104 168 M CB -0.006 32.562 32.600 -0.054 0.000 1.409 168 M HN 0.077 nan 8.290 nan 0.000 0.467 169 I N 0.231 120.733 120.570 -0.113 0.000 3.035 169 I HA -0.046 4.124 4.170 0.001 0.000 0.271 169 I C 1.978 177.977 176.117 -0.197 0.000 1.190 169 I CA 0.347 61.498 61.300 -0.248 0.000 1.472 169 I CB -0.012 37.670 38.000 -0.530 0.000 1.116 169 I HN 0.291 nan 8.210 nan 0.000 0.443 170 L N 0.839 121.997 121.223 -0.108 0.000 2.291 170 L HA -0.073 4.268 4.340 0.001 0.000 0.214 170 L C 1.488 178.350 176.870 -0.014 0.000 1.120 170 L CA 0.871 55.683 54.840 -0.047 0.000 0.799 170 L CB -0.330 41.734 42.059 0.008 0.000 0.925 170 L HN 0.330 nan 8.230 nan 0.000 0.446 171 N N -0.461 118.232 118.700 -0.013 0.000 2.254 171 N HA -0.011 4.729 4.740 0.001 0.000 0.190 171 N C 0.461 175.974 175.510 0.005 0.000 1.107 171 N CA 0.105 53.156 53.050 0.002 0.000 0.869 171 N CB 0.183 38.673 38.487 0.005 0.000 0.983 171 N HN 0.178 nan 8.380 nan 0.000 0.487 172 K N 2.765 123.165 120.400 0.001 0.000 2.504 172 K HA -0.010 4.311 4.320 0.001 0.000 0.278 172 K C -2.377 174.245 176.600 0.036 0.000 1.025 172 K CA -0.853 55.449 56.287 0.026 0.000 1.093 172 K CB 0.330 32.860 32.500 0.050 0.000 0.873 172 K HN -0.092 nan 8.250 nan 0.000 0.483 173 P HA 0.007 nan 4.420 nan 0.000 0.262 173 P C -0.287 177.032 177.300 0.031 0.000 1.199 173 P CA 0.555 63.671 63.100 0.027 0.000 0.763 173 P CB 0.641 32.356 31.700 0.024 0.000 0.790 174 G N 2.824 111.636 108.800 0.020 0.000 2.351 174 G HA2 -0.252 3.709 3.960 0.001 0.000 0.297 174 G HA3 -0.252 3.709 3.960 0.001 0.000 0.297 174 G C -0.317 174.597 174.900 0.023 0.000 1.054 174 G CA -0.554 44.553 45.100 0.012 0.000 1.123 174 G HN 0.571 nan 8.290 nan 0.000 0.512 175 L N -0.144 121.100 121.223 0.035 0.000 2.325 175 L HA 0.496 4.836 4.340 0.001 0.000 0.284 175 L C 1.513 178.384 176.870 0.001 0.000 1.089 175 L CA 0.061 54.947 54.840 0.076 0.000 0.836 175 L CB 0.341 42.458 42.059 0.097 0.000 1.184 175 L HN 0.319 nan 8.230 nan 0.000 0.444 176 K N 4.019 124.376 120.400 -0.072 0.000 1.991 176 K HA -0.014 4.307 4.320 0.001 0.000 0.207 176 K C -0.435 175.850 176.600 -0.524 0.000 1.045 176 K CA 1.345 57.407 56.287 -0.376 0.000 0.937 176 K CB -0.075 32.072 32.500 -0.589 0.000 0.720 176 K HN 0.377 nan 8.250 nan 0.000 0.438 177 Y N 0.833 121.215 120.300 0.136 0.000 2.409 177 Y HA 0.280 4.831 4.550 0.002 0.000 0.339 177 Y C -0.139 175.985 175.900 0.373 0.000 1.033 177 Y CA -1.232 56.968 58.100 0.167 0.000 1.094 177 Y CB 1.355 39.842 38.460 0.045 0.000 1.210 177 Y HN -0.117 nan 8.280 nan 0.000 0.456 178 K N 3.532 124.185 120.400 0.422 0.000 2.164 178 K HA 0.574 4.894 4.320 0.001 0.000 0.258 178 K C -3.012 173.780 176.600 0.320 0.000 0.951 178 K CA -2.079 54.401 56.287 0.321 0.000 0.844 178 K CB 1.453 34.042 32.500 0.148 0.000 1.099 178 K HN 0.248 nan 8.250 nan 0.000 0.435 179 P HA -0.151 nan 4.420 nan 0.000 0.252 179 P C -0.501 176.863 177.300 0.106 0.000 1.147 179 P CA 0.456 63.614 63.100 0.095 0.000 0.779 179 P CB 0.674 32.286 31.700 -0.146 0.000 0.733 180 A N 3.618 126.524 122.820 0.143 0.000 1.930 180 A HA 0.102 4.422 4.320 0.001 0.000 0.215 180 A C 0.850 178.475 177.584 0.068 0.000 1.176 180 A CA 1.379 53.479 52.037 0.105 0.000 0.632 180 A CB 0.150 19.222 19.000 0.120 0.000 0.819 180 A HN 0.432 nan 8.150 nan 0.000 0.445 181 V N -0.428 119.522 119.914 0.060 0.000 3.114 181 V HA 0.357 4.477 4.120 0.001 0.000 0.308 181 V C -1.318 174.779 176.094 0.005 0.000 1.168 181 V CA -0.937 61.387 62.300 0.041 0.000 1.015 181 V CB 2.154 34.020 31.823 0.073 0.000 1.050 181 V HN 0.528 nan 8.190 nan 0.000 0.433 182 N N 2.448 121.152 118.700 0.007 0.000 2.504 182 N HA 0.328 5.069 4.740 0.001 0.000 0.280 182 N C -1.133 174.393 175.510 0.026 0.000 1.052 182 N CA -0.393 52.651 53.050 -0.011 0.000 0.887 182 N CB 1.689 40.187 38.487 0.017 0.000 1.323 182 N HN 0.761 nan 8.380 nan 0.000 0.509 183 Q N 4.546 124.368 119.800 0.036 0.000 2.349 183 Q HA 0.360 4.700 4.340 0.001 0.000 0.254 183 Q C -0.867 175.209 176.000 0.127 0.000 0.980 183 Q CA -0.467 55.398 55.803 0.103 0.000 0.924 183 Q CB 0.425 29.241 28.738 0.129 0.000 1.209 183 Q HN 0.627 nan 8.270 nan 0.000 0.445 184 I N -0.352 120.234 120.570 0.027 0.000 3.042 184 I HA 0.508 4.679 4.170 0.001 0.000 0.310 184 I C -0.594 175.109 176.117 -0.690 0.000 1.117 184 I CA -1.170 60.023 61.300 -0.178 0.000 1.003 184 I CB 1.689 39.639 38.000 -0.084 0.000 1.228 184 I HN 0.473 nan 8.210 nan 0.000 0.443 185 E N 1.526 121.081 120.200 -1.076 0.000 2.316 185 E HA 0.444 4.795 4.350 0.001 0.000 0.275 185 E C -1.615 174.629 176.600 -0.593 0.000 1.029 185 E CA -0.265 55.425 56.400 -1.184 0.000 0.871 185 E CB 0.933 30.088 29.700 -0.908 0.000 1.022 185 E HN 0.763 nan 8.360 nan 0.000 0.418 186 C N 6.411 125.440 119.300 -0.451 0.000 2.871 186 C HA 0.515 4.976 4.460 0.001 0.000 0.378 186 C C -1.460 173.489 174.990 -0.070 0.000 1.052 186 C CA -0.323 58.534 59.018 -0.268 0.000 1.250 186 C CB 0.375 28.038 27.740 -0.128 0.000 1.689 186 C HN 0.989 nan 8.230 nan 0.000 0.506 187 H N 2.202 121.381 119.070 0.181 0.000 2.917 187 H HA 0.314 4.870 4.556 0.001 0.000 0.299 187 H C -2.785 172.682 175.328 0.233 0.000 1.418 187 H CA -1.269 54.908 56.048 0.216 0.000 1.138 187 H CB 0.647 30.485 29.762 0.127 0.000 1.830 187 H HN 0.073 nan 8.280 nan 0.000 0.514 188 P HA -0.166 nan 4.420 nan 0.000 0.217 188 P C 0.941 178.520 177.300 0.465 0.000 1.151 188 P CA 1.804 64.974 63.100 0.116 0.000 0.849 188 P CB -0.133 31.492 31.700 -0.126 0.000 0.787 189 Y N -2.377 118.160 120.300 0.395 0.000 2.561 189 Y HA 0.092 4.642 4.550 0.000 0.000 0.291 189 Y C 1.011 177.199 175.900 0.481 0.000 1.141 189 Y CA -0.537 57.809 58.100 0.409 0.000 1.303 189 Y CB 0.290 38.976 38.460 0.378 0.000 1.015 189 Y HN -0.096 nan 8.280 nan 0.000 0.547 190 L N 0.382 121.992 121.223 0.644 0.000 2.514 190 L HA 0.200 4.540 4.340 0.001 0.000 0.257 190 L C 0.894 177.858 176.870 0.156 0.000 1.101 190 L CA -0.104 54.890 54.840 0.256 0.000 0.911 190 L CB 0.678 42.738 42.059 0.002 0.000 1.162 190 L HN -0.023 nan 8.230 nan 0.000 0.477 191 T N -1.467 113.206 114.554 0.198 0.000 3.055 191 T HA -0.020 4.330 4.350 0.001 0.000 0.265 191 T C 0.669 175.408 174.700 0.065 0.000 1.111 191 T CA 0.413 62.624 62.100 0.186 0.000 1.118 191 T CB -0.200 68.801 68.868 0.222 0.000 0.909 191 T HN 0.591 nan 8.240 nan 0.000 0.501 192 Q N 0.390 120.204 119.800 0.023 0.000 2.453 192 Q HA -0.236 4.104 4.340 0.001 0.000 0.294 192 Q C 0.610 176.581 176.000 -0.049 0.000 1.295 192 Q CA 0.949 56.739 55.803 -0.021 0.000 0.853 192 Q CB -1.889 26.818 28.738 -0.052 0.000 1.193 192 Q HN 0.765 nan 8.270 nan 0.000 0.461 193 E N 0.577 120.746 120.200 -0.052 0.000 2.051 193 E HA -0.157 4.194 4.350 0.001 0.000 0.192 193 E C 1.701 178.192 176.600 -0.181 0.000 0.991 193 E CA 1.355 57.699 56.400 -0.093 0.000 0.799 193 E CB 0.058 29.720 29.700 -0.064 0.000 0.748 193 E HN 0.383 nan 8.360 nan 0.000 0.449 194 K N 0.332 120.554 120.400 -0.296 0.000 2.025 194 K HA -0.139 4.182 4.320 0.001 0.000 0.207 194 K C 2.173 178.390 176.600 -0.638 0.000 1.049 194 K CA 0.742 56.641 56.287 -0.647 0.000 0.933 194 K CB -0.171 31.638 32.500 -1.151 0.000 0.714 194 K HN -0.001 nan 8.250 nan 0.000 0.438 195 L N 1.714 122.733 121.223 -0.340 0.000 2.017 195 L HA -0.132 4.208 4.340 0.001 0.000 0.208 195 L C 1.970 178.891 176.870 0.085 0.000 1.073 195 L CA 1.491 56.365 54.840 0.057 0.000 0.745 195 L CB -0.378 41.794 42.059 0.188 0.000 0.894 195 L HN 0.176 nan 8.230 nan 0.000 0.432 196 I N -0.461 120.105 120.570 -0.006 0.000 2.151 196 I HA -0.401 3.769 4.170 0.001 0.000 0.243 196 I C 2.597 178.695 176.117 -0.032 0.000 1.080 196 I CA 1.968 63.258 61.300 -0.018 0.000 1.339 196 I CB -0.327 37.637 38.000 -0.060 0.000 1.039 196 I HN 0.534 nan 8.210 nan 0.000 0.409 197 Q N 0.121 119.881 119.800 -0.068 0.000 2.172 197 Q HA -0.257 4.084 4.340 0.001 0.000 0.200 197 Q C 2.250 178.212 176.000 -0.064 0.000 0.964 197 Q CA 1.450 57.206 55.803 -0.079 0.000 0.855 197 Q CB -0.829 27.849 28.738 -0.101 0.000 0.918 197 Q HN 0.587 nan 8.270 nan 0.000 0.444 198 Y N 1.098 121.345 120.300 -0.088 0.000 2.097 198 Y HA -0.306 4.245 4.550 0.000 0.000 0.282 198 Y C 2.135 178.051 175.900 0.027 0.000 1.152 198 Y CA 1.662 59.764 58.100 0.003 0.000 1.136 198 Y CB -0.809 37.722 38.460 0.118 0.000 0.975 198 Y HN 0.305 nan 8.280 nan 0.000 0.498 199 C N 0.882 120.150 119.300 -0.055 0.000 2.413 199 C HA -0.254 4.206 4.460 0.001 0.000 0.278 199 C C 2.641 177.539 174.990 -0.153 0.000 1.224 199 C CA 1.755 60.721 59.018 -0.087 0.000 1.732 199 C CB -1.313 26.479 27.740 0.086 0.000 2.050 199 C HN 0.667 nan 8.230 nan 0.000 0.463 200 Q N 0.319 120.057 119.800 -0.103 0.000 2.234 200 Q HA -0.162 4.178 4.340 0.001 0.000 0.206 200 Q C 2.276 178.203 176.000 -0.122 0.000 0.980 200 Q CA 1.636 57.381 55.803 -0.096 0.000 0.869 200 Q CB -0.220 28.470 28.738 -0.080 0.000 0.912 200 Q HN 0.632 nan 8.270 nan 0.000 0.436 201 S N 0.351 115.946 115.700 -0.175 0.000 2.402 201 S HA -0.056 4.414 4.470 0.001 0.000 0.229 201 S C 1.410 175.899 174.600 -0.184 0.000 1.021 201 S CA 0.851 58.947 58.200 -0.174 0.000 0.974 201 S CB 0.115 63.190 63.200 -0.208 0.000 0.800 201 S HN 0.215 nan 8.310 nan 0.000 0.484 202 K N 0.620 120.870 120.400 -0.250 0.000 2.487 202 K HA 0.208 4.529 4.320 0.001 0.000 0.192 202 K C 1.226 177.764 176.600 -0.103 0.000 1.027 202 K CA 0.525 56.697 56.287 -0.191 0.000 1.054 202 K CB -0.518 31.834 32.500 -0.246 0.000 0.824 202 K HN 0.418 nan 8.250 nan 0.000 0.510 203 G N 1.851 110.597 108.800 -0.091 0.000 2.176 203 G HA2 -0.258 3.702 3.960 0.001 0.000 0.252 203 G HA3 -0.258 3.702 3.960 0.001 0.000 0.252 203 G C -0.019 174.860 174.900 -0.036 0.000 1.024 203 G CA -0.067 45.002 45.100 -0.052 0.000 0.755 203 G HN 0.318 nan 8.290 nan 0.000 0.507 204 I N 1.079 121.621 120.570 -0.047 0.000 2.328 204 I HA 0.291 4.462 4.170 0.001 0.000 0.287 204 I C 1.010 177.118 176.117 -0.015 0.000 1.012 204 I CA -1.025 60.263 61.300 -0.020 0.000 1.195 204 I CB 1.495 39.486 38.000 -0.014 0.000 1.350 204 I HN -0.089 nan 8.210 nan 0.000 0.464 205 V N 7.516 127.427 119.914 -0.005 0.000 2.872 205 V HA 0.043 4.163 4.120 0.001 0.000 0.307 205 V C 0.339 176.436 176.094 0.004 0.000 1.072 205 V CA -0.033 62.261 62.300 -0.009 0.000 1.148 205 V CB 1.381 33.199 31.823 -0.008 0.000 0.954 205 V HN 0.371 nan 8.190 nan 0.000 0.490 206 V N 3.538 123.451 119.914 -0.002 0.000 2.581 206 V HA 0.487 4.608 4.120 0.001 0.000 0.303 206 V C 0.078 176.185 176.094 0.021 0.000 1.041 206 V CA -0.429 61.876 62.300 0.008 0.000 0.907 206 V CB 2.213 34.030 31.823 -0.010 0.000 0.994 206 V HN 0.955 nan 8.190 nan 0.000 0.442 207 T N 3.763 118.346 114.554 0.049 0.000 2.833 207 T HA 0.615 4.965 4.350 0.001 0.000 0.297 207 T C -0.009 174.745 174.700 0.090 0.000 1.015 207 T CA -0.224 61.930 62.100 0.090 0.000 0.963 207 T CB 1.326 70.284 68.868 0.150 0.000 0.955 207 T HN 0.929 nan 8.240 nan 0.000 0.449 208 A N 3.743 126.604 122.820 0.068 0.000 2.363 208 A HA 0.682 5.003 4.320 0.001 0.000 0.270 208 A C -0.540 177.142 177.584 0.164 0.000 1.121 208 A CA -0.423 51.638 52.037 0.040 0.000 0.800 208 A CB -0.063 18.953 19.000 0.027 0.000 1.052 208 A HN 0.840 nan 8.150 nan 0.000 0.493 209 Y N -0.461 119.887 120.300 0.081 0.000 2.598 209 Y HA 0.613 5.163 4.550 0.000 0.000 0.340 209 Y C 0.414 176.415 175.900 0.169 0.000 1.038 209 Y CA -1.426 56.751 58.100 0.128 0.000 1.100 209 Y CB 0.753 39.292 38.460 0.132 0.000 1.281 209 Y HN 0.845 nan 8.280 nan 0.000 0.488 210 S N 1.206 117.241 115.700 0.557 0.000 3.682 210 S HA -0.135 4.336 4.470 0.001 0.000 0.354 210 S C -1.633 173.204 174.600 0.395 0.000 1.034 210 S CA 0.670 59.156 58.200 0.477 0.000 1.084 210 S CB -1.334 62.227 63.200 0.603 0.000 0.903 210 S HN 0.875 nan 8.310 nan 0.000 0.470 211 P HA -0.062 nan 4.420 nan 0.000 0.221 211 P C 0.840 178.259 177.300 0.199 0.000 1.145 211 P CA 0.942 64.192 63.100 0.250 0.000 0.795 211 P CB -0.013 31.803 31.700 0.194 0.000 0.775 212 L N -1.997 119.320 121.223 0.156 0.000 2.769 212 L HA 0.389 4.730 4.340 0.001 0.000 0.240 212 L C 1.577 178.464 176.870 0.029 0.000 1.163 212 L CA 0.438 55.316 54.840 0.063 0.000 0.962 212 L CB -0.453 41.636 42.059 0.051 0.000 1.258 212 L HN 0.067 nan 8.230 nan 0.000 0.513 213 G N -0.503 108.360 108.800 0.105 0.000 2.199 213 G HA2 -0.348 3.613 3.960 0.001 0.000 0.254 213 G HA3 -0.348 3.613 3.960 0.001 0.000 0.254 213 G C 0.576 175.617 174.900 0.235 0.000 0.982 213 G CA 0.239 45.410 45.100 0.119 0.000 0.632 213 G HN 0.302 nan 8.290 nan 0.000 0.529 214 S N -0.118 115.680 115.700 0.163 0.000 3.884 214 S HA -0.136 4.335 4.470 0.001 0.000 0.374 214 S C -0.078 174.508 174.600 -0.024 0.000 0.971 214 S CA 1.252 59.500 58.200 0.080 0.000 1.152 214 S CB -0.645 62.659 63.200 0.175 0.000 0.877 214 S HN 0.745 nan 8.310 nan 0.000 0.491 215 P HA -0.139 nan 4.420 nan 0.000 0.220 215 P C 0.873 178.091 177.300 -0.137 0.000 1.144 215 P CA 1.677 64.740 63.100 -0.061 0.000 0.800 215 P CB -0.200 31.467 31.700 -0.055 0.000 0.772 216 D N -0.366 119.904 120.400 -0.216 0.000 2.339 216 D HA -0.064 4.577 4.640 0.001 0.000 0.217 216 D C 0.887 176.916 176.300 -0.451 0.000 1.050 216 D CA -0.168 53.652 54.000 -0.299 0.000 0.856 216 D CB -0.788 39.827 40.800 -0.309 0.000 0.922 216 D HN 0.279 nan 8.370 nan 0.000 0.518 217 R N 1.067 121.249 120.500 -0.530 0.000 2.537 217 R HA 0.065 4.405 4.340 0.001 0.000 0.281 217 R C -1.755 174.127 176.300 -0.697 0.000 0.988 217 R CA -0.714 54.882 56.100 -0.840 0.000 1.077 217 R CB -0.161 29.582 30.300 -0.928 0.000 0.932 217 R HN -0.150 nan 8.270 nan 0.000 0.409 218 P HA -0.161 nan 4.420 nan 0.000 0.216 218 P C 0.191 177.453 177.300 -0.064 0.000 1.150 218 P CA 1.358 64.309 63.100 -0.248 0.000 0.843 218 P CB -0.113 31.563 31.700 -0.039 0.000 0.787 219 W N -1.060 120.287 121.300 0.077 0.000 3.433 219 W HA 0.648 5.308 4.660 0.000 0.000 0.376 219 W C -0.208 176.376 176.519 0.108 0.000 1.160 219 W CA -1.061 56.336 57.345 0.086 0.000 1.832 219 W CB -1.269 28.249 29.460 0.098 0.000 1.011 219 W HN -0.136 nan 8.180 nan 0.000 0.766 220 A N 2.402 125.259 122.820 0.061 0.000 2.401 220 A HA 0.546 4.866 4.320 0.001 0.000 0.259 220 A C 0.176 177.837 177.584 0.129 0.000 1.103 220 A CA -0.466 51.638 52.037 0.111 0.000 0.789 220 A CB 0.467 19.474 19.000 0.011 0.000 1.035 220 A HN 0.174 nan 8.150 nan 0.000 0.491 221 K N 3.320 123.815 120.400 0.158 0.000 2.267 221 K HA 0.409 4.729 4.320 0.001 0.000 0.246 221 K C -2.220 174.428 176.600 0.079 0.000 0.954 221 K CA -2.312 54.044 56.287 0.115 0.000 0.824 221 K CB 1.212 33.791 32.500 0.131 0.000 1.167 221 K HN 0.365 nan 8.250 nan 0.000 0.431 222 P HA -0.220 nan 4.420 nan 0.000 0.218 222 P C 0.833 178.141 177.300 0.013 0.000 1.148 222 P CA 1.400 64.513 63.100 0.022 0.000 0.822 222 P CB 0.393 32.101 31.700 0.014 0.000 0.784 223 E N 0.125 120.341 120.200 0.027 0.000 2.274 223 E HA -0.086 4.264 4.350 0.001 0.000 0.194 223 E C 0.090 176.684 176.600 -0.010 0.000 0.996 223 E CA 0.468 56.873 56.400 0.009 0.000 0.840 223 E CB -0.839 28.875 29.700 0.023 0.000 0.772 223 E HN 0.182 nan 8.360 nan 0.000 0.491 224 D N 3.548 123.965 120.400 0.028 0.000 2.390 224 D HA 0.100 4.740 4.640 0.001 0.000 0.236 224 D C -1.834 174.368 176.300 -0.164 0.000 1.189 224 D CA -0.848 53.147 54.000 -0.008 0.000 0.887 224 D CB 0.206 41.105 40.800 0.165 0.000 1.198 224 D HN 0.163 nan 8.370 nan 0.000 0.444 225 P HA 0.117 nan 4.420 nan 0.000 0.276 225 P C -0.796 176.358 177.300 -0.244 0.000 1.252 225 P CA -0.474 62.417 63.100 -0.347 0.000 0.802 225 P CB 0.825 32.224 31.700 -0.502 0.000 1.035 226 S N 0.992 116.611 115.700 -0.136 0.000 2.664 226 S HA 0.247 4.717 4.470 0.001 0.000 0.262 226 S C 1.212 175.710 174.600 -0.170 0.000 1.229 226 S CA -0.697 57.423 58.200 -0.133 0.000 1.151 226 S CB -0.444 62.700 63.200 -0.094 0.000 1.054 226 S HN 0.326 nan 8.310 nan 0.000 0.483 227 L N 4.118 125.164 121.223 -0.294 0.000 2.013 227 L HA -0.165 4.176 4.340 0.001 0.000 0.212 227 L C 1.990 178.727 176.870 -0.222 0.000 1.073 227 L CA 1.638 56.238 54.840 -0.401 0.000 0.753 227 L CB -0.322 41.448 42.059 -0.481 0.000 0.890 227 L HN 0.674 nan 8.230 nan 0.000 0.432 228 L N -0.957 120.178 121.223 -0.148 0.000 2.141 228 L HA -0.196 4.144 4.340 0.001 0.000 0.209 228 L C 2.231 179.051 176.870 -0.082 0.000 1.094 228 L CA 0.946 55.730 54.840 -0.093 0.000 0.763 228 L CB -0.297 41.724 42.059 -0.064 0.000 0.908 228 L HN 0.207 nan 8.230 nan 0.000 0.437 229 E N -0.698 119.448 120.200 -0.089 0.000 2.318 229 E HA -0.078 4.272 4.350 0.001 0.000 0.193 229 E C 0.477 177.027 176.600 -0.082 0.000 0.998 229 E CA -0.059 56.296 56.400 -0.074 0.000 0.859 229 E CB 0.076 29.735 29.700 -0.068 0.000 0.812 229 E HN 0.160 nan 8.360 nan 0.000 0.492 230 D N 0.816 121.152 120.400 -0.107 0.000 2.660 230 D HA -0.090 4.551 4.640 0.001 0.000 0.253 230 D C -1.757 174.480 176.300 -0.106 0.000 1.256 230 D CA -0.850 53.075 54.000 -0.125 0.000 0.914 230 D CB 0.882 41.573 40.800 -0.182 0.000 1.137 230 D HN -0.005 nan 8.370 nan 0.000 0.542 231 P HA -0.119 nan 4.420 nan 0.000 0.219 231 P C 1.146 178.419 177.300 -0.046 0.000 1.146 231 P CA 1.084 64.149 63.100 -0.059 0.000 0.808 231 P CB 0.273 31.942 31.700 -0.053 0.000 0.779 232 R N -0.659 119.798 120.500 -0.071 0.000 2.057 232 R HA 0.015 4.355 4.340 0.001 0.000 0.229 232 R C 2.314 178.636 176.300 0.036 0.000 1.136 232 R CA 1.199 57.292 56.100 -0.012 0.000 0.952 232 R CB -0.993 29.264 30.300 -0.071 0.000 0.848 232 R HN 0.221 nan 8.270 nan 0.000 0.430 233 I N 1.267 121.822 120.570 -0.024 0.000 2.315 233 I HA -0.236 3.934 4.170 0.001 0.000 0.248 233 I C 2.098 178.225 176.117 0.018 0.000 1.117 233 I CA 1.302 62.618 61.300 0.027 0.000 1.404 233 I CB -0.224 37.749 38.000 -0.046 0.000 1.071 233 I HN 0.118 nan 8.210 nan 0.000 0.419 234 K N 0.941 121.332 120.400 -0.014 0.000 2.209 234 K HA -0.135 4.185 4.320 0.001 0.000 0.204 234 K C 2.226 178.826 176.600 0.000 0.000 1.048 234 K CA 1.371 57.651 56.287 -0.011 0.000 0.940 234 K CB -0.174 32.310 32.500 -0.027 0.000 0.729 234 K HN 0.343 nan 8.250 nan 0.000 0.451 235 A N 1.278 124.102 122.820 0.007 0.000 1.929 235 A HA -0.082 4.238 4.320 0.001 0.000 0.216 235 A C 2.038 179.621 177.584 -0.002 0.000 1.176 235 A CA 0.949 52.987 52.037 0.001 0.000 0.628 235 A CB -0.383 18.623 19.000 0.009 0.000 0.816 235 A HN 0.137 nan 8.150 nan 0.000 0.444 236 I N -0.145 120.449 120.570 0.040 0.000 2.179 236 I HA -0.279 3.892 4.170 0.001 0.000 0.242 236 I C 3.005 179.172 176.117 0.083 0.000 1.088 236 I CA 1.004 62.341 61.300 0.062 0.000 1.357 236 I CB -0.470 37.622 38.000 0.155 0.000 1.051 236 I HN 0.361 nan 8.210 nan 0.000 0.409 237 A N 1.121 124.005 122.820 0.106 0.000 1.859 237 A HA -0.265 4.056 4.320 0.001 0.000 0.217 237 A C 2.609 180.205 177.584 0.020 0.000 1.198 237 A CA 2.328 54.423 52.037 0.097 0.000 0.629 237 A CB -1.151 17.876 19.000 0.044 0.000 0.830 237 A HN 0.436 nan 8.150 nan 0.000 0.446 238 A N -0.166 122.645 122.820 -0.015 0.000 1.915 238 A HA -0.324 3.996 4.320 0.001 0.000 0.220 238 A C 2.145 179.686 177.584 -0.070 0.000 1.198 238 A CA 2.711 54.724 52.037 -0.038 0.000 0.647 238 A CB -0.687 18.291 19.000 -0.035 0.000 0.825 238 A HN 0.644 nan 8.150 nan 0.000 0.456 239 K N -1.234 119.085 120.400 -0.134 0.000 2.020 239 K HA -0.226 4.094 4.320 0.001 0.000 0.212 239 K C 1.541 178.005 176.600 -0.225 0.000 1.050 239 K CA 1.803 57.952 56.287 -0.230 0.000 0.929 239 K CB -0.317 31.950 32.500 -0.389 0.000 0.714 239 K HN 0.706 nan 8.250 nan 0.000 0.443 240 H N 0.088 119.160 119.070 0.003 0.000 2.543 240 H HA 0.015 4.571 4.556 0.001 0.000 0.269 240 H C 0.676 175.925 175.328 -0.133 0.000 1.005 240 H CA 0.646 56.672 56.048 -0.036 0.000 1.146 240 H CB -0.379 29.375 29.762 -0.012 0.000 1.353 240 H HN 0.511 nan 8.280 nan 0.000 0.595 241 N N 0.681 119.368 118.700 -0.022 0.000 2.809 241 N HA -0.200 4.540 4.740 0.001 0.000 0.244 241 N C -0.068 175.384 175.510 -0.096 0.000 1.018 241 N CA 0.567 53.586 53.050 -0.052 0.000 0.917 241 N CB -0.178 38.284 38.487 -0.042 0.000 1.130 241 N HN 0.245 nan 8.380 nan 0.000 0.591 242 K N 0.534 120.839 120.400 -0.159 0.000 2.440 242 K HA 0.223 4.543 4.320 0.001 0.000 0.252 242 K C 0.889 177.424 176.600 -0.108 0.000 1.044 242 K CA 0.446 56.586 56.287 -0.245 0.000 0.962 242 K CB 0.268 32.411 32.500 -0.595 0.000 1.269 242 K HN 0.326 nan 8.250 nan 0.000 0.505 243 T N -3.211 111.294 114.554 -0.081 0.000 2.949 243 T HA 0.214 4.564 4.350 0.001 0.000 0.287 243 T C 1.233 175.938 174.700 0.008 0.000 1.034 243 T CA -0.543 61.541 62.100 -0.026 0.000 1.018 243 T CB 1.125 69.984 68.868 -0.016 0.000 1.135 243 T HN 0.397 nan 8.240 nan 0.000 0.532 244 T N 1.663 116.222 114.554 0.009 0.000 2.607 244 T HA -0.123 4.227 4.350 0.001 0.000 0.267 244 T C 2.412 177.130 174.700 0.030 0.000 1.049 244 T CA 1.977 64.086 62.100 0.015 0.000 1.162 244 T CB -1.120 67.740 68.868 -0.014 0.000 0.863 244 T HN 0.868 nan 8.240 nan 0.000 0.424 245 A N 1.482 124.317 122.820 0.025 0.000 1.958 245 A HA -0.271 4.049 4.320 0.001 0.000 0.221 245 A C 2.287 179.916 177.584 0.075 0.000 1.178 245 A CA 2.051 54.115 52.037 0.044 0.000 0.642 245 A CB -0.780 18.245 19.000 0.043 0.000 0.816 245 A HN 0.673 nan 8.150 nan 0.000 0.453 246 Q N -0.780 119.067 119.800 0.077 0.000 2.119 246 Q HA -0.072 4.269 4.340 0.001 0.000 0.201 246 Q C 2.154 178.290 176.000 0.227 0.000 0.972 246 Q CA 1.387 57.263 55.803 0.122 0.000 0.847 246 Q CB -0.369 28.400 28.738 0.050 0.000 0.903 246 Q HN 0.506 nan 8.270 nan 0.000 0.433 247 V N 1.466 121.506 119.914 0.210 0.000 2.261 247 V HA -0.260 3.860 4.120 0.001 0.000 0.246 247 V C 2.200 178.396 176.094 0.170 0.000 1.047 247 V CA 1.613 64.064 62.300 0.253 0.000 1.015 247 V CB -0.499 31.435 31.823 0.185 0.000 0.642 247 V HN 0.352 nan 8.190 nan 0.000 0.446 248 L N -0.818 120.473 121.223 0.112 0.000 2.265 248 L HA -0.164 4.177 4.340 0.001 0.000 0.215 248 L C 2.172 179.135 176.870 0.154 0.000 1.117 248 L CA 1.436 56.338 54.840 0.103 0.000 0.782 248 L CB -0.373 41.712 42.059 0.044 0.000 0.914 248 L HN 0.332 nan 8.230 nan 0.000 0.441 249 I N -1.326 119.314 120.570 0.116 0.000 2.703 249 I HA -0.134 4.036 4.170 0.001 0.000 0.259 249 I C 2.623 178.743 176.117 0.005 0.000 1.151 249 I CA 0.191 61.535 61.300 0.074 0.000 1.470 249 I CB -0.068 37.964 38.000 0.054 0.000 1.112 249 I HN 0.120 nan 8.210 nan 0.000 0.437 250 R N 1.346 121.845 120.500 -0.003 0.000 2.081 250 R HA -0.207 4.133 4.340 0.001 0.000 0.235 250 R C 2.157 178.409 176.300 -0.081 0.000 1.131 250 R CA 1.601 57.604 56.100 -0.162 0.000 0.960 250 R CB -0.974 29.139 30.300 -0.311 0.000 0.856 250 R HN 0.191 nan 8.270 nan 0.000 0.436 251 F N 1.312 121.199 119.950 -0.106 0.000 2.048 251 F HA -0.225 4.302 4.527 0.001 0.000 0.296 251 F C -0.944 174.811 175.800 -0.075 0.000 1.109 251 F CA 2.173 60.131 58.000 -0.070 0.000 1.214 251 F CB -1.316 37.681 39.000 -0.005 0.000 0.963 251 F HN 0.133 nan 8.300 nan 0.000 0.491 252 P HA -0.122 nan 4.420 nan 0.000 0.219 252 P C 1.873 179.043 177.300 -0.215 0.000 1.150 252 P CA 1.868 64.826 63.100 -0.238 0.000 0.814 252 P CB -0.214 31.445 31.700 -0.068 0.000 0.787 253 M N -1.311 118.174 119.600 -0.192 0.000 2.374 253 M HA -0.139 4.342 4.480 0.001 0.000 0.264 253 M C 1.478 177.652 176.300 -0.211 0.000 1.067 253 M CA 1.562 56.740 55.300 -0.203 0.000 1.103 253 M CB -0.596 31.838 32.600 -0.276 0.000 1.402 253 M HN 0.002 nan 8.290 nan 0.000 0.444 254 Q N -0.061 119.596 119.800 -0.238 0.000 2.247 254 Q HA 0.112 4.452 4.340 0.001 0.000 0.205 254 Q C 0.850 176.718 176.000 -0.220 0.000 0.896 254 Q CA 0.109 55.781 55.803 -0.218 0.000 0.950 254 Q CB 0.427 29.036 28.738 -0.215 0.000 1.054 254 Q HN 0.479 nan 8.270 nan 0.000 0.482 255 R N -0.411 119.948 120.500 -0.236 0.000 2.541 255 R HA 0.138 4.479 4.340 0.001 0.000 0.332 255 R C -0.270 175.931 176.300 -0.165 0.000 0.951 255 R CA -0.151 55.813 56.100 -0.226 0.000 1.136 255 R CB 0.768 30.876 30.300 -0.320 0.000 1.449 255 R HN 0.085 nan 8.270 nan 0.000 0.531 256 N N 0.863 119.476 118.700 -0.146 0.000 2.862 256 N HA -0.123 4.617 4.740 0.001 0.000 0.248 256 N C -1.079 174.376 175.510 -0.092 0.000 1.116 256 N CA 0.900 53.885 53.050 -0.108 0.000 0.727 256 N CB -1.484 36.948 38.487 -0.092 0.000 1.083 256 N HN 0.223 nan 8.380 nan 0.000 0.555 257 L N -0.610 120.552 121.223 -0.102 0.000 2.334 257 L HA 0.727 5.068 4.340 0.001 0.000 0.276 257 L C 1.059 177.902 176.870 -0.046 0.000 1.014 257 L CA -1.368 53.431 54.840 -0.069 0.000 0.815 257 L CB 1.747 43.758 42.059 -0.079 0.000 1.268 257 L HN -0.052 nan 8.230 nan 0.000 0.428 258 V N 1.909 121.820 119.914 -0.004 0.000 2.732 258 V HA 0.589 4.709 4.120 0.001 0.000 0.297 258 V C -0.288 175.843 176.094 0.061 0.000 1.060 258 V CA -0.278 62.043 62.300 0.035 0.000 1.038 258 V CB 1.906 33.773 31.823 0.074 0.000 1.003 258 V HN 0.579 nan 8.190 nan 0.000 0.481 259 V N 6.663 126.619 119.914 0.070 0.000 2.735 259 V HA 0.656 4.777 4.120 0.001 0.000 0.310 259 V C -0.266 175.896 176.094 0.113 0.000 1.061 259 V CA -0.631 61.722 62.300 0.088 0.000 0.913 259 V CB 1.836 33.695 31.823 0.059 0.000 1.005 259 V HN 1.095 nan 8.190 nan 0.000 0.428 260 I N 5.060 125.713 120.570 0.138 0.000 2.595 260 I HA 0.602 4.773 4.170 0.001 0.000 0.275 260 I C -2.745 173.465 176.117 0.154 0.000 1.092 260 I CA -1.887 59.486 61.300 0.123 0.000 1.145 260 I CB 1.694 39.745 38.000 0.084 0.000 1.276 260 I HN 0.389 nan 8.210 nan 0.000 0.497 261 P HA 0.162 nan 4.420 nan 0.000 0.279 261 P C -0.928 176.444 177.300 0.120 0.000 1.239 261 P CA -0.226 62.965 63.100 0.150 0.000 0.789 261 P CB 1.749 33.545 31.700 0.162 0.000 0.933 262 K N 1.863 122.313 120.400 0.084 0.000 2.138 262 K HA 0.543 4.863 4.320 0.001 0.000 0.263 262 K C -1.101 175.498 176.600 -0.001 0.000 0.965 262 K CA -0.506 55.800 56.287 0.032 0.000 0.868 262 K CB 1.032 33.536 32.500 0.008 0.000 1.083 262 K HN 0.492 nan 8.250 nan 0.000 0.443 263 S N 2.177 117.860 115.700 -0.029 0.000 2.583 263 S HA 0.208 4.679 4.470 0.001 0.000 0.294 263 S C -0.337 174.227 174.600 -0.059 0.000 1.121 263 S CA -0.494 57.682 58.200 -0.039 0.000 0.910 263 S CB 0.709 63.904 63.200 -0.008 0.000 1.102 263 S HN 0.376 nan 8.310 nan 0.000 0.451 264 V N 1.307 121.184 119.914 -0.062 0.000 3.483 264 V HA 0.402 4.523 4.120 0.001 0.000 0.301 264 V C 0.501 176.565 176.094 -0.051 0.000 1.389 264 V CA 0.020 62.283 62.300 -0.060 0.000 1.101 264 V CB -0.022 31.764 31.823 -0.062 0.000 0.971 264 V HN 0.730 nan 8.190 nan 0.000 0.434 265 T N 4.485 119.013 114.554 -0.043 0.000 2.733 265 T HA 0.332 4.683 4.350 0.001 0.000 0.294 265 T C -1.349 173.337 174.700 -0.024 0.000 0.956 265 T CA -0.859 61.223 62.100 -0.030 0.000 0.987 265 T CB 1.678 70.533 68.868 -0.022 0.000 0.920 265 T HN 0.251 nan 8.240 nan 0.000 0.470 266 P HA -0.093 nan 4.420 nan 0.000 0.225 266 P C 0.646 177.949 177.300 0.004 0.000 1.148 266 P CA 1.016 64.105 63.100 -0.018 0.000 0.779 266 P CB 0.461 32.150 31.700 -0.019 0.000 0.780 267 E N -0.046 120.158 120.200 0.007 0.000 2.170 267 E HA -0.014 4.336 4.350 0.001 0.000 0.191 267 E C 2.241 178.864 176.600 0.039 0.000 0.981 267 E CA 0.788 57.201 56.400 0.021 0.000 0.830 267 E CB -0.368 29.339 29.700 0.012 0.000 0.775 267 E HN 0.258 nan 8.360 nan 0.000 0.470 268 R N 0.120 120.641 120.500 0.035 0.000 2.127 268 R HA 0.169 4.509 4.340 0.001 0.000 0.217 268 R C 2.195 178.554 176.300 0.098 0.000 1.074 268 R CA 0.520 56.653 56.100 0.055 0.000 0.991 268 R CB -0.124 30.195 30.300 0.033 0.000 0.895 268 R HN 0.144 nan 8.270 nan 0.000 0.450 269 I N 0.878 121.491 120.570 0.072 0.000 2.208 269 I HA -0.302 3.868 4.170 0.001 0.000 0.245 269 I C 2.540 178.813 176.117 0.259 0.000 1.097 269 I CA 1.416 62.775 61.300 0.099 0.000 1.363 269 I CB -0.360 37.607 38.000 -0.055 0.000 1.051 269 I HN 0.208 nan 8.210 nan 0.000 0.413 270 A N 0.335 123.260 122.820 0.174 0.000 1.855 270 A HA -0.267 4.053 4.320 0.001 0.000 0.215 270 A C 2.294 180.021 177.584 0.237 0.000 1.191 270 A CA 1.867 54.022 52.037 0.197 0.000 0.613 270 A CB -0.754 18.311 19.000 0.108 0.000 0.829 270 A HN 0.499 nan 8.150 nan 0.000 0.442 271 E N 0.403 120.704 120.200 0.167 0.000 2.048 271 E HA -0.295 4.055 4.350 0.001 0.000 0.202 271 E C 1.661 178.377 176.600 0.192 0.000 1.021 271 E CA 1.841 58.329 56.400 0.146 0.000 0.825 271 E CB -0.442 29.314 29.700 0.094 0.000 0.756 271 E HN 0.758 nan 8.360 nan 0.000 0.454 272 N N -0.962 117.874 118.700 0.227 0.000 2.503 272 N HA -0.165 4.575 4.740 0.001 0.000 0.189 272 N C 1.370 177.053 175.510 0.289 0.000 1.048 272 N CA 0.642 53.840 53.050 0.247 0.000 0.905 272 N CB -0.157 38.497 38.487 0.279 0.000 0.951 272 N HN 0.205 nan 8.380 nan 0.000 0.446 273 F N 1.587 121.640 119.950 0.172 0.000 2.619 273 F HA 0.155 4.682 4.527 0.001 0.000 0.293 273 F C 0.546 176.472 175.800 0.209 0.000 1.119 273 F CA 0.217 58.267 58.000 0.083 0.000 1.445 273 F CB 0.350 39.343 39.000 -0.012 0.000 1.119 273 F HN -0.235 nan 8.300 nan 0.000 0.573 274 K N 1.357 121.918 120.400 0.269 0.000 3.006 274 K HA 0.159 4.479 4.320 0.001 0.000 0.265 274 K C 0.315 177.019 176.600 0.174 0.000 1.279 274 K CA 0.246 56.659 56.287 0.210 0.000 1.229 274 K CB -0.159 32.437 32.500 0.161 0.000 1.555 274 K HN 0.223 nan 8.250 nan 0.000 0.300 275 V N -3.246 116.756 119.914 0.146 0.000 3.166 275 V HA 0.242 4.362 4.120 0.001 0.000 0.332 275 V C 0.370 176.333 176.094 -0.218 0.000 1.434 275 V CA -0.277 62.071 62.300 0.080 0.000 1.121 275 V CB -0.837 30.933 31.823 -0.087 0.000 1.062 275 V HN 0.302 nan 8.190 nan 0.000 0.489 276 F N 1.716 121.654 119.950 -0.020 0.000 2.678 276 F HA 0.336 4.863 4.527 0.000 0.000 0.305 276 F C 1.524 177.323 175.800 -0.001 0.000 1.090 276 F CA 0.119 58.072 58.000 -0.079 0.000 1.272 276 F CB 0.592 39.502 39.000 -0.151 0.000 1.060 276 F HN 0.328 nan 8.300 nan 0.000 0.576 277 D N 0.550 121.106 120.400 0.259 0.000 2.587 277 D HA 0.103 4.743 4.640 0.001 0.000 0.233 277 D C -0.158 176.319 176.300 0.295 0.000 1.213 277 D CA 0.020 54.150 54.000 0.217 0.000 0.827 277 D CB -0.553 40.351 40.800 0.173 0.000 1.006 277 D HN 0.248 nan 8.370 nan 0.000 0.490 278 F N -1.757 118.161 119.950 -0.055 0.000 2.807 278 F HA 0.650 5.178 4.527 0.001 0.000 0.316 278 F C -1.966 173.748 175.800 -0.143 0.000 1.162 278 F CA -1.163 56.783 58.000 -0.090 0.000 0.910 278 F CB 1.085 40.020 39.000 -0.109 0.000 1.314 278 F HN -0.230 nan 8.300 nan 0.000 0.454 279 E N 2.094 122.119 120.200 -0.292 0.000 2.290 279 E HA 0.456 4.807 4.350 0.001 0.000 0.274 279 E C -1.467 174.911 176.600 -0.370 0.000 0.889 279 E CA -0.817 55.332 56.400 -0.419 0.000 0.760 279 E CB 2.872 32.462 29.700 -0.184 0.000 1.206 279 E HN 0.658 nan 8.360 nan 0.000 0.419 280 L N 2.287 123.262 121.223 -0.414 0.000 2.426 280 L HA 0.166 4.507 4.340 0.001 0.000 0.271 280 L C 0.911 177.760 176.870 -0.036 0.000 1.169 280 L CA -0.095 54.641 54.840 -0.173 0.000 0.836 280 L CB 0.643 42.636 42.059 -0.109 0.000 1.112 280 L HN 0.562 nan 8.230 nan 0.000 0.465 281 S N 0.767 116.515 115.700 0.080 0.000 2.645 281 S HA 0.157 4.628 4.470 0.001 0.000 0.266 281 S C 1.121 175.740 174.600 0.030 0.000 1.258 281 S CA -0.497 57.738 58.200 0.058 0.000 0.990 281 S CB 1.485 64.739 63.200 0.090 0.000 0.967 281 S HN 0.614 nan 8.310 nan 0.000 0.556 282 S N 0.592 116.301 115.700 0.014 0.000 2.387 282 S HA -0.213 4.258 4.470 0.001 0.000 0.230 282 S C 1.885 176.492 174.600 0.011 0.000 1.035 282 S CA 1.499 59.701 58.200 0.003 0.000 1.014 282 S CB -0.610 62.589 63.200 -0.002 0.000 0.836 282 S HN 0.800 nan 8.310 nan 0.000 0.466 283 Q N 0.993 120.805 119.800 0.020 0.000 2.049 283 Q HA -0.176 4.165 4.340 0.001 0.000 0.198 283 Q C 1.355 177.369 176.000 0.023 0.000 0.971 283 Q CA 1.402 57.215 55.803 0.016 0.000 0.833 283 Q CB -0.265 28.483 28.738 0.017 0.000 0.896 283 Q HN 0.409 nan 8.270 nan 0.000 0.434 284 D N 0.304 120.738 120.400 0.056 0.000 2.133 284 D HA -0.215 4.426 4.640 0.001 0.000 0.192 284 D C 1.983 178.323 176.300 0.068 0.000 1.001 284 D CA 1.276 55.325 54.000 0.082 0.000 0.844 284 D CB -0.136 40.764 40.800 0.166 0.000 0.944 284 D HN 0.278 nan 8.370 nan 0.000 0.447 285 M N 0.393 120.041 119.600 0.081 0.000 2.065 285 M HA -0.120 4.360 4.480 0.001 0.000 0.259 285 M C 2.338 178.688 176.300 0.084 0.000 1.069 285 M CA 1.283 56.656 55.300 0.121 0.000 1.110 285 M CB -1.457 31.171 32.600 0.047 0.000 1.328 285 M HN -0.040 nan 8.290 nan 0.000 0.405 286 T N 0.544 115.108 114.554 0.017 0.000 2.833 286 T HA -0.109 4.241 4.350 0.001 0.000 0.269 286 T C 1.780 176.426 174.700 -0.089 0.000 1.054 286 T CA 1.813 63.902 62.100 -0.019 0.000 1.135 286 T CB -0.202 68.654 68.868 -0.019 0.000 0.869 286 T HN 0.438 nan 8.240 nan 0.000 0.466 287 T N 2.326 116.804 114.554 -0.126 0.000 2.668 287 T HA 0.037 4.387 4.350 0.001 0.000 0.262 287 T C 1.979 176.275 174.700 -0.673 0.000 1.045 287 T CA 0.962 62.884 62.100 -0.298 0.000 1.152 287 T CB -0.500 68.262 68.868 -0.177 0.000 0.864 287 T HN 0.236 nan 8.240 nan 0.000 0.419 288 L N 0.527 121.482 121.223 -0.447 0.000 2.079 288 L HA -0.032 4.308 4.340 0.001 0.000 0.210 288 L C 2.404 179.089 176.870 -0.308 0.000 1.081 288 L CA 1.014 55.531 54.840 -0.538 0.000 0.752 288 L CB -0.631 41.120 42.059 -0.513 0.000 0.896 288 L HN 0.215 nan 8.230 nan 0.000 0.433 289 L N -0.602 120.618 121.223 -0.005 0.000 2.275 289 L HA -0.131 4.209 4.340 0.001 0.000 0.215 289 L C 2.488 179.378 176.870 0.034 0.000 1.119 289 L CA 1.152 56.075 54.840 0.138 0.000 0.790 289 L CB -0.388 41.752 42.059 0.135 0.000 0.919 289 L HN 0.380 nan 8.230 nan 0.000 0.443 290 S N -2.158 113.473 115.700 -0.115 0.000 2.593 290 S HA -0.033 4.437 4.470 0.001 0.000 0.217 290 S C 1.501 176.146 174.600 0.075 0.000 0.966 290 S CA -0.064 58.109 58.200 -0.045 0.000 0.914 290 S CB -0.277 62.874 63.200 -0.083 0.000 0.776 290 S HN 0.311 nan 8.310 nan 0.000 0.523 291 Y N 2.651 123.006 120.300 0.091 0.000 2.519 291 Y HA 0.282 4.833 4.550 0.001 0.000 0.287 291 Y C 1.289 177.278 175.900 0.148 0.000 1.128 291 Y CA -1.247 56.922 58.100 0.115 0.000 1.282 291 Y CB -0.964 37.596 38.460 0.167 0.000 1.027 291 Y HN 0.416 nan 8.280 nan 0.000 0.551 292 N N 2.453 121.347 118.700 0.324 0.000 2.294 292 N HA -0.129 4.611 4.740 0.001 0.000 0.263 292 N C 0.321 175.943 175.510 0.185 0.000 1.281 292 N CA 0.469 53.689 53.050 0.284 0.000 0.846 292 N CB 0.435 39.059 38.487 0.228 0.000 1.061 292 N HN 0.477 nan 8.380 nan 0.000 0.478 293 R N 1.991 122.601 120.500 0.183 0.000 2.668 293 R HA 0.204 4.545 4.340 0.001 0.000 0.435 293 R C -0.274 176.143 176.300 0.196 0.000 1.059 293 R CA -0.641 55.525 56.100 0.111 0.000 1.073 293 R CB -0.453 29.820 30.300 -0.046 0.000 1.401 293 R HN 0.435 nan 8.270 nan 0.000 0.590 294 N N 0.752 119.584 118.700 0.220 0.000 2.701 294 N HA -0.229 4.511 4.740 0.001 0.000 0.250 294 N C -1.235 174.422 175.510 0.245 0.000 1.046 294 N CA 1.343 54.513 53.050 0.199 0.000 0.733 294 N CB -0.872 37.701 38.487 0.144 0.000 0.973 294 N HN 0.552 nan 8.380 nan 0.000 0.541 295 W N 1.395 122.798 121.300 0.172 0.000 2.338 295 W HA 0.358 5.018 4.660 0.001 0.000 0.307 295 W C 0.392 177.082 176.519 0.284 0.000 1.167 295 W CA -0.501 56.969 57.345 0.208 0.000 1.208 295 W CB 0.550 30.140 29.460 0.216 0.000 1.228 295 W HN -0.044 nan 8.180 nan 0.000 0.499 296 R N 4.281 124.453 120.500 -0.546 0.000 2.589 296 R HA 0.409 4.750 4.340 0.001 0.000 0.293 296 R C 0.282 176.173 176.300 -0.682 0.000 0.963 296 R CA -0.697 55.120 56.100 -0.473 0.000 0.905 296 R CB 2.152 32.273 30.300 -0.298 0.000 1.144 296 R HN 0.497 nan 8.270 nan 0.000 0.459 297 V N 0.947 120.673 119.914 -0.312 0.000 2.685 297 V HA 0.007 4.127 4.120 0.001 0.000 0.244 297 V C 0.027 176.382 176.094 0.435 0.000 1.054 297 V CA 0.934 63.247 62.300 0.022 0.000 1.076 297 V CB 0.725 32.687 31.823 0.232 0.000 0.725 297 V HN 0.755 nan 8.190 nan 0.000 0.467 298 C N 0.904 120.422 119.300 0.363 0.000 2.294 298 C HA 0.735 5.195 4.460 0.001 0.000 0.319 298 C C 1.120 176.323 174.990 0.354 0.000 1.164 298 C CA -0.283 59.016 59.018 0.469 0.000 1.497 298 C CB 0.105 28.226 27.740 0.634 0.000 2.061 298 C HN 0.483 nan 8.230 nan 0.000 0.438 299 A N 2.430 125.389 122.820 0.233 0.000 2.469 299 A HA 0.420 4.741 4.320 0.001 0.000 0.245 299 A C 0.822 178.644 177.584 0.396 0.000 1.221 299 A CA -0.120 52.133 52.037 0.360 0.000 0.946 299 A CB -0.155 18.966 19.000 0.201 0.000 1.049 299 A HN 1.058 nan 8.150 nan 0.000 0.529 300 L N -0.278 121.007 121.223 0.104 0.000 3.879 300 L HA -0.225 4.115 4.340 0.001 0.000 0.481 300 L C 0.800 177.667 176.870 -0.004 0.000 1.232 300 L CA 0.335 55.102 54.840 -0.122 0.000 0.736 300 L CB -1.440 40.279 42.059 -0.566 0.000 1.511 300 L HN 0.499 nan 8.230 nan 0.000 0.830 301 L N -0.173 120.997 121.223 -0.089 0.000 2.187 301 L HA -0.205 4.136 4.340 0.001 0.000 0.213 301 L C 2.234 179.012 176.870 -0.154 0.000 1.100 301 L CA 1.625 56.396 54.840 -0.114 0.000 0.765 301 L CB -0.485 41.489 42.059 -0.142 0.000 0.904 301 L HN 0.860 nan 8.230 nan 0.000 0.437 302 S N -2.274 113.331 115.700 -0.159 0.000 2.595 302 S HA -0.091 4.379 4.470 0.001 0.000 0.235 302 S C 1.254 175.772 174.600 -0.137 0.000 0.974 302 S CA 0.431 58.542 58.200 -0.147 0.000 0.942 302 S CB -0.631 62.478 63.200 -0.151 0.000 0.766 302 S HN 0.465 nan 8.310 nan 0.000 0.536 303 C N 2.211 121.438 119.300 -0.122 0.000 3.115 303 C HA 0.326 4.787 4.460 0.001 0.000 0.277 303 C C 2.328 177.211 174.990 -0.178 0.000 1.460 303 C CA -0.093 58.889 59.018 -0.059 0.000 1.789 303 C CB -1.193 26.554 27.740 0.011 0.000 2.674 303 C HN 0.796 nan 8.230 nan 0.000 0.582 304 T N -1.159 113.113 114.554 -0.470 0.000 2.977 304 T HA -0.138 4.212 4.350 0.001 0.000 0.271 304 T C 1.585 176.114 174.700 -0.285 0.000 1.105 304 T CA 1.907 63.490 62.100 -0.862 0.000 1.116 304 T CB -0.247 68.266 68.868 -0.591 0.000 0.878 304 T HN 0.588 nan 8.240 nan 0.000 0.509 305 S N -0.082 115.544 115.700 -0.123 0.000 2.540 305 S HA 0.100 4.570 4.470 0.001 0.000 0.218 305 S C 0.598 175.211 174.600 0.023 0.000 0.977 305 S CA -0.769 57.413 58.200 -0.030 0.000 0.918 305 S CB -0.620 62.541 63.200 -0.064 0.000 0.806 305 S HN 0.635 nan 8.310 nan 0.000 0.496 306 H N 2.357 121.406 119.070 -0.036 0.000 2.886 306 H HA 0.254 4.810 4.556 0.000 0.000 0.329 306 H C 0.784 176.124 175.328 0.020 0.000 1.044 306 H CA 0.477 56.519 56.048 -0.010 0.000 1.456 306 H CB 1.135 30.898 29.762 0.001 0.000 1.464 306 H HN 0.089 nan 8.280 nan 0.000 0.573 307 K N 2.396 122.832 120.400 0.060 0.000 2.107 307 K HA -0.179 4.141 4.320 0.001 0.000 0.211 307 K C 0.933 177.623 176.600 0.150 0.000 1.049 307 K CA 2.127 58.462 56.287 0.080 0.000 0.927 307 K CB 0.157 32.660 32.500 0.004 0.000 0.714 307 K HN 0.650 nan 8.250 nan 0.000 0.452 308 D N -1.165 119.399 120.400 0.274 0.000 2.368 308 D HA -0.046 4.595 4.640 0.001 0.000 0.218 308 D C -0.368 175.868 176.300 -0.106 0.000 1.112 308 D CA -0.312 53.707 54.000 0.032 0.000 0.834 308 D CB -0.119 40.648 40.800 -0.056 0.000 0.953 308 D HN 0.169 nan 8.370 nan 0.000 0.505 309 Y N 4.313 124.515 120.300 -0.162 0.000 2.804 309 Y HA -0.034 4.516 4.550 0.001 0.000 0.338 309 Y C -1.117 174.503 175.900 -0.467 0.000 1.252 309 Y CA -1.291 56.593 58.100 -0.360 0.000 1.576 309 Y CB 0.872 39.120 38.460 -0.353 0.000 1.223 309 Y HN -0.064 nan 8.280 nan 0.000 0.536 310 P HA -0.155 nan 4.420 nan 0.000 0.226 310 P C 0.180 177.077 177.300 -0.670 0.000 1.153 310 P CA 1.233 63.812 63.100 -0.869 0.000 0.777 310 P CB 0.034 31.223 31.700 -0.852 0.000 0.794 311 F N -0.993 118.577 119.950 -0.634 0.000 2.713 311 F HA 0.220 4.747 4.527 0.000 0.000 0.294 311 F C 1.904 177.748 175.800 0.072 0.000 1.152 311 F CA -0.467 57.400 58.000 -0.222 0.000 1.385 311 F CB -1.109 37.780 39.000 -0.186 0.000 0.981 311 F HN 0.001 nan 8.300 nan 0.000 0.514 312 H N -1.000 118.224 119.070 0.257 0.000 2.439 312 H HA 0.141 4.697 4.556 0.000 0.000 0.299 312 H C 0.918 176.323 175.328 0.129 0.000 1.033 312 H CA 0.389 56.563 56.048 0.210 0.000 1.348 312 H CB 0.178 30.039 29.762 0.166 0.000 1.449 312 H HN 0.028 nan 8.280 nan 0.000 0.544 313 E N 1.838 122.154 120.200 0.193 0.000 2.413 313 E HA -0.069 4.281 4.350 0.001 0.000 0.263 313 E C 1.336 178.014 176.600 0.129 0.000 1.015 313 E CA 0.150 56.607 56.400 0.094 0.000 0.916 313 E CB 1.030 30.723 29.700 -0.011 0.000 0.947 313 E HN 0.414 nan 8.360 nan 0.000 0.440 314 E N 2.196 122.457 120.200 0.102 0.000 2.065 314 E HA -0.193 4.158 4.350 0.001 0.000 0.201 314 E C 0.324 177.089 176.600 0.276 0.000 1.016 314 E CA 1.496 58.004 56.400 0.179 0.000 0.818 314 E CB 0.129 29.948 29.700 0.198 0.000 0.749 314 E HN 0.418 nan 8.360 nan 0.000 0.453 315 F N 0.000 120.021 119.950 0.118 0.000 2.286 315 F HA 0.000 4.527 4.527 0.000 0.000 0.279 315 F CA 0.000 58.066 58.000 0.110 0.000 1.383 315 F CB 0.000 39.002 39.000 0.004 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574