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 3b3q_1_F DATA FIRST_RESID 73 DATA SEQUENCE HSAFAADPGH XXTTYIFSKG GGQITYKWPP NDRPSTRADR LAIGFSTVQK DATA SEQUENCE EAVLVRVDSS SGLGDYLELH IHQGKIGVKF NVGTDDIAIE ESNAIINDGK DATA SEQUENCE YHVVRFTRSG GNATLQVDSW PVIERYPAXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXGR QLTIFNSQAT IIIGGKEQGQ PFQGQLSGLY YNGLKVLNMA DATA SEQUENCE AENDANIAIV GNVRLVGEV 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 73 H HA 0.000 nan 4.556 nan 0.000 0.296 73 H C 0.000 175.364 175.328 0.059 0.000 0.993 73 H CA 0.000 56.078 56.048 0.050 0.000 1.023 73 H CB 0.000 29.785 29.762 0.038 0.000 1.292 74 S N 0.636 116.426 115.700 0.151 0.000 2.652 74 S HA 0.872 5.342 4.470 -0.000 0.000 0.270 74 S C 0.469 175.119 174.600 0.085 0.000 1.243 74 S CA -0.253 58.036 58.200 0.148 0.000 0.999 74 S CB 2.832 66.194 63.200 0.270 0.000 0.973 74 S HN 0.473 nan 8.310 nan 0.000 0.544 75 A N 0.850 123.648 122.820 -0.036 0.000 2.455 75 A HA 0.641 4.961 4.320 -0.000 0.000 0.300 75 A C -0.055 177.322 177.584 -0.345 0.000 1.040 75 A CA -0.791 51.184 52.037 -0.102 0.000 0.697 75 A CB 0.662 19.630 19.000 -0.052 0.000 1.265 75 A HN 0.967 nan 8.150 nan 0.000 0.407 76 F N 2.594 122.237 119.950 -0.510 0.000 2.216 76 F HA -0.037 4.491 4.527 0.000 0.000 0.300 76 F C 2.000 177.599 175.800 -0.335 0.000 1.085 76 F CA 2.469 60.091 58.000 -0.631 0.000 1.326 76 F CB -0.082 38.739 39.000 -0.298 0.000 1.027 76 F HN 0.573 nan 8.300 nan 0.000 0.497 77 A N 0.592 123.187 122.820 -0.376 0.000 2.016 77 A HA 0.392 4.712 4.320 -0.000 0.000 0.217 77 A C 1.596 179.005 177.584 -0.292 0.000 1.162 77 A CA 0.531 52.337 52.037 -0.385 0.000 0.662 77 A CB -1.362 17.529 19.000 -0.181 0.000 0.812 77 A HN 0.400 nan 8.150 nan 0.000 0.450 78 A N 0.510 123.196 122.820 -0.223 0.000 2.425 78 A HA 0.355 4.675 4.320 -0.000 0.000 0.249 78 A C -0.031 177.466 177.584 -0.144 0.000 1.084 78 A CA -0.366 51.585 52.037 -0.142 0.000 0.781 78 A CB -0.011 18.938 19.000 -0.085 0.000 1.019 78 A HN 0.363 nan 8.150 nan 0.000 0.490 79 D N 2.056 122.412 120.400 -0.075 0.000 2.586 79 D HA 0.021 4.661 4.640 -0.000 0.000 0.234 79 D C -1.320 174.995 176.300 0.025 0.000 1.132 79 D CA -0.291 53.698 54.000 -0.018 0.000 0.860 79 D CB 0.854 41.678 40.800 0.040 0.000 1.159 79 D HN 0.322 nan 8.370 nan 0.000 0.490 80 P HA 0.178 nan 4.420 nan 0.000 0.257 80 P C 0.189 177.599 177.300 0.183 0.000 1.325 80 P CA -0.194 62.978 63.100 0.119 0.000 0.850 80 P CB 0.518 32.301 31.700 0.138 0.000 1.324 81 G N -1.529 107.392 108.800 0.202 0.000 3.211 81 G HA2 0.531 4.491 3.960 -0.000 0.000 0.262 81 G HA3 0.531 4.491 3.960 -0.000 0.000 0.262 81 G C -1.056 173.977 174.900 0.221 0.000 1.352 81 G CA -0.432 44.801 45.100 0.222 0.000 1.004 81 G HN 0.314 nan 8.290 nan 0.000 0.559 86 T N 3.215 117.811 114.554 0.070 0.000 2.891 86 T HA 0.435 4.785 4.350 -0.000 0.000 0.315 86 T C -0.847 173.919 174.700 0.110 0.000 1.054 86 T CA -0.223 61.954 62.100 0.128 0.000 0.958 86 T CB -0.298 68.607 68.868 0.061 0.000 1.008 86 T HN 0.397 nan 8.240 nan 0.000 0.521 87 Y N 3.495 123.925 120.300 0.218 0.000 2.350 87 Y HA 0.361 4.911 4.550 0.000 0.000 0.340 87 Y C 0.709 176.844 175.900 0.390 0.000 1.006 87 Y CA -1.468 56.799 58.100 0.278 0.000 1.166 87 Y CB 0.578 39.279 38.460 0.403 0.000 1.168 87 Y HN 0.453 nan 8.280 nan 0.000 0.502 88 I N 4.435 125.195 120.570 0.317 0.000 2.371 88 I HA 0.092 4.262 4.170 -0.000 0.000 0.290 88 I C -0.673 175.584 176.117 0.232 0.000 1.028 88 I CA -0.481 60.979 61.300 0.267 0.000 1.345 88 I CB 0.088 38.145 38.000 0.094 0.000 1.407 88 I HN 0.452 nan 8.210 nan 0.000 0.501 89 F N 4.298 124.255 119.950 0.012 0.000 2.318 89 F HA 0.305 4.832 4.527 -0.000 0.000 0.356 89 F C 0.986 176.695 175.800 -0.152 0.000 1.109 89 F CA -0.177 57.786 58.000 -0.062 0.000 1.234 89 F CB 0.545 39.481 39.000 -0.107 0.000 1.545 89 F HN 0.390 nan 8.300 nan 0.000 0.534 90 S N 1.209 116.905 115.700 -0.006 0.000 2.652 90 S HA 0.308 4.778 4.470 -0.000 0.000 0.267 90 S C 0.006 174.595 174.600 -0.019 0.000 1.201 90 S CA -1.095 57.092 58.200 -0.022 0.000 0.996 90 S CB 0.571 63.758 63.200 -0.021 0.000 1.054 90 S HN 0.547 nan 8.310 nan 0.000 0.561 91 K N -0.086 120.304 120.400 -0.016 0.000 2.518 91 K HA 0.324 4.644 4.320 -0.000 0.000 0.276 91 K C 0.968 177.566 176.600 -0.005 0.000 0.974 91 K CA 0.414 56.697 56.287 -0.007 0.000 0.986 91 K CB -0.462 32.035 32.500 -0.005 0.000 0.901 91 K HN 0.881 nan 8.250 nan 0.000 0.497 92 G N 0.900 109.703 108.800 0.004 0.000 2.217 92 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.246 92 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.246 92 G C 0.617 175.527 174.900 0.015 0.000 0.990 92 G CA -0.036 45.068 45.100 0.005 0.000 0.627 92 G HN 1.744 nan 8.290 nan 0.000 0.522 93 G N -1.395 107.421 108.800 0.027 0.000 2.712 93 G HA2 0.557 4.517 3.960 -0.000 0.000 0.686 93 G HA3 0.557 4.517 3.960 -0.000 0.000 0.686 93 G C 0.446 175.371 174.900 0.042 0.000 1.321 93 G CA 0.703 45.842 45.100 0.065 0.000 0.813 93 G HN 2.368 nan 8.290 nan 0.000 0.599 94 G N -0.874 107.997 108.800 0.117 0.000 2.692 94 G HA2 0.833 4.793 3.960 -0.000 0.000 0.291 94 G HA3 0.833 4.793 3.960 -0.000 0.000 0.291 94 G C -1.061 173.962 174.900 0.206 0.000 1.423 94 G CA 0.331 45.414 45.100 -0.028 0.000 0.843 94 G HN 0.982 nan 8.290 nan 0.000 0.486 95 Q N -0.065 119.798 119.800 0.105 0.000 2.313 95 Q HA 0.438 4.778 4.340 -0.000 0.000 0.255 95 Q C -1.517 174.555 176.000 0.121 0.000 0.944 95 Q CA -0.523 55.410 55.803 0.216 0.000 0.881 95 Q CB 2.077 30.887 28.738 0.120 0.000 1.375 95 Q HN 0.556 nan 8.270 nan 0.000 0.422 96 I N 1.921 122.600 120.570 0.182 0.000 2.404 96 I HA 0.474 4.644 4.170 -0.000 0.000 0.293 96 I C -0.241 175.885 176.117 0.014 0.000 0.992 96 I CA -0.701 60.627 61.300 0.047 0.000 1.149 96 I CB 2.193 40.184 38.000 -0.015 0.000 1.315 96 I HN 0.426 nan 8.210 nan 0.000 0.446 97 T N 5.437 119.976 114.554 -0.025 0.000 2.879 97 T HA 0.380 4.730 4.350 -0.000 0.000 0.290 97 T C -1.379 173.275 174.700 -0.077 0.000 0.993 97 T CA -0.348 61.725 62.100 -0.044 0.000 0.975 97 T CB 0.635 69.480 68.868 -0.039 0.000 0.981 97 T HN 0.398 nan 8.240 nan 0.000 0.439 98 Y N 4.038 124.188 120.300 -0.248 0.000 2.342 98 Y HA 0.671 5.221 4.550 -0.000 0.000 0.334 98 Y C -0.147 175.493 175.900 -0.433 0.000 1.067 98 Y CA -0.626 57.255 58.100 -0.365 0.000 1.128 98 Y CB 1.031 39.190 38.460 -0.502 0.000 1.200 98 Y HN 0.586 nan 8.280 nan 0.000 0.464 99 K N 6.394 126.269 120.400 -0.874 0.000 2.507 99 K HA 0.235 4.555 4.320 -0.000 0.000 0.252 99 K C -1.505 174.765 176.600 -0.550 0.000 0.943 99 K CA -0.583 55.411 56.287 -0.488 0.000 0.808 99 K CB 0.886 33.227 32.500 -0.265 0.000 1.142 99 K HN 0.646 nan 8.250 nan 0.000 0.426 100 W N 4.836 126.087 121.300 -0.082 0.000 2.218 100 W HA 0.173 4.833 4.660 0.001 0.000 0.326 100 W C -1.955 174.532 176.519 -0.053 0.000 1.276 100 W CA -1.896 55.446 57.345 -0.004 0.000 1.210 100 W CB 0.577 30.083 29.460 0.076 0.000 1.143 100 W HN 0.411 nan 8.180 nan 0.000 0.563 101 P HA 0.020 nan 4.420 nan 0.000 0.264 101 P C -1.942 175.416 177.300 0.098 0.000 1.193 101 P CA -0.757 62.395 63.100 0.087 0.000 0.763 101 P CB 0.348 32.089 31.700 0.067 0.000 0.810 102 P HA -0.179 nan 4.420 nan 0.000 0.221 102 P C 0.940 178.261 177.300 0.034 0.000 1.141 102 P CA 1.430 64.559 63.100 0.049 0.000 0.794 102 P CB -0.249 31.470 31.700 0.032 0.000 0.764 103 N N -1.778 116.943 118.700 0.035 0.000 2.280 103 N HA -0.004 4.736 4.740 -0.000 0.000 0.192 103 N C 0.053 175.576 175.510 0.022 0.000 1.109 103 N CA 0.416 53.480 53.050 0.023 0.000 0.855 103 N CB -0.029 38.470 38.487 0.020 0.000 0.974 103 N HN -0.009 nan 8.380 nan 0.000 0.482 104 D N 0.224 120.646 120.400 0.037 0.000 2.996 104 D HA 0.178 4.818 4.640 -0.000 0.000 0.343 104 D C -0.834 175.459 176.300 -0.012 0.000 1.574 104 D CA -0.348 53.668 54.000 0.028 0.000 0.773 104 D CB 0.329 41.172 40.800 0.072 0.000 1.241 104 D HN 0.037 nan 8.370 nan 0.000 0.469 105 R N 1.726 122.189 120.500 -0.063 0.000 2.296 105 R HA 0.320 4.660 4.340 -0.000 0.000 0.323 105 R C -2.186 173.897 176.300 -0.362 0.000 1.067 105 R CA -1.166 54.794 56.100 -0.235 0.000 0.946 105 R CB 0.608 30.832 30.300 -0.125 0.000 0.991 105 R HN 0.160 nan 8.270 nan 0.000 0.448 106 P HA 0.123 nan 4.420 nan 0.000 0.282 106 P C -0.863 176.188 177.300 -0.415 0.000 1.249 106 P CA -0.390 62.432 63.100 -0.463 0.000 0.806 106 P CB 1.477 32.858 31.700 -0.533 0.000 0.984 107 S N 0.853 116.403 115.700 -0.251 0.000 2.537 107 S HA 0.727 5.197 4.470 -0.000 0.000 0.301 107 S C -0.197 174.315 174.600 -0.147 0.000 1.092 107 S CA -0.424 57.671 58.200 -0.175 0.000 1.048 107 S CB 1.297 64.448 63.200 -0.081 0.000 1.053 107 S HN 0.642 nan 8.310 nan 0.000 0.501 108 T N -0.769 113.727 114.554 -0.097 0.000 2.952 108 T HA 0.477 4.827 4.350 -0.000 0.000 0.305 108 T C 0.433 175.119 174.700 -0.024 0.000 1.064 108 T CA -1.182 60.866 62.100 -0.086 0.000 1.008 108 T CB 1.594 70.375 68.868 -0.145 0.000 1.078 108 T HN 0.506 nan 8.240 nan 0.000 0.459 109 R N 1.398 121.870 120.500 -0.046 0.000 2.161 109 R HA 0.604 4.944 4.340 -0.000 0.000 0.213 109 R C 0.818 177.079 176.300 -0.065 0.000 1.055 109 R CA 0.442 56.520 56.100 -0.036 0.000 0.996 109 R CB -0.049 30.228 30.300 -0.039 0.000 0.901 109 R HN 0.757 nan 8.270 nan 0.000 0.456 110 A N 0.715 123.474 122.820 -0.101 0.000 2.435 110 A HA 0.625 4.945 4.320 -0.000 0.000 0.304 110 A C -1.653 175.809 177.584 -0.204 0.000 1.064 110 A CA -0.936 51.007 52.037 -0.156 0.000 0.727 110 A CB 1.404 20.304 19.000 -0.166 0.000 1.284 110 A HN 0.105 nan 8.150 nan 0.000 0.415 111 D N 1.244 121.490 120.400 -0.257 0.000 2.646 111 D HA 0.567 5.207 4.640 -0.000 0.000 0.245 111 D C -0.805 175.238 176.300 -0.429 0.000 1.099 111 D CA -0.403 53.403 54.000 -0.324 0.000 0.849 111 D CB 1.649 42.359 40.800 -0.150 0.000 1.448 111 D HN 0.343 nan 8.370 nan 0.000 0.489 112 R N 1.661 121.850 120.500 -0.517 0.000 2.435 112 R HA 0.428 4.767 4.340 -0.000 0.000 0.308 112 R C -0.966 175.178 176.300 -0.260 0.000 0.975 112 R CA -0.914 54.769 56.100 -0.695 0.000 0.867 112 R CB 1.436 31.023 30.300 -1.189 0.000 1.171 112 R HN 0.334 nan 8.270 nan 0.000 0.470 113 L N 1.793 123.063 121.223 0.079 0.000 2.317 113 L HA 0.817 5.157 4.340 -0.000 0.000 0.281 113 L C -0.888 176.323 176.870 0.568 0.000 1.024 113 L CA -0.449 54.619 54.840 0.380 0.000 0.810 113 L CB 1.853 44.161 42.059 0.415 0.000 1.240 113 L HN 0.751 nan 8.230 nan 0.000 0.427 114 A N 5.612 128.749 122.820 0.528 0.000 2.381 114 A HA 0.766 5.086 4.320 -0.000 0.000 0.299 114 A C -1.494 176.233 177.584 0.240 0.000 1.049 114 A CA -0.400 51.838 52.037 0.335 0.000 0.715 114 A CB 1.133 20.246 19.000 0.187 0.000 1.222 114 A HN 0.821 nan 8.150 nan 0.000 0.428 115 I N 1.602 122.268 120.570 0.159 0.000 2.534 115 I HA 0.724 4.894 4.170 -0.000 0.000 0.288 115 I C 0.092 176.330 176.117 0.202 0.000 1.077 115 I CA -0.026 61.362 61.300 0.147 0.000 1.051 115 I CB 2.081 40.107 38.000 0.043 0.000 1.234 115 I HN 0.721 nan 8.210 nan 0.000 0.425 116 G N 7.114 116.061 108.800 0.245 0.000 2.335 116 G HA2 0.626 4.586 3.960 -0.000 0.000 0.316 116 G HA3 0.626 4.586 3.960 -0.000 0.000 0.316 116 G C -1.090 174.106 174.900 0.494 0.000 1.129 116 G CA -0.452 44.821 45.100 0.288 0.000 0.899 116 G HN 0.743 nan 8.290 nan 0.000 0.448 117 F N 0.464 120.512 119.950 0.163 0.000 2.754 117 F HA 0.853 5.380 4.527 -0.000 0.000 0.320 117 F C -0.477 175.499 175.800 0.293 0.000 1.156 117 F CA -1.228 56.898 58.000 0.211 0.000 0.950 117 F CB 1.872 40.867 39.000 -0.008 0.000 1.388 117 F HN 0.648 nan 8.300 nan 0.000 0.485 118 S N 0.299 116.202 115.700 0.337 0.000 2.562 118 S HA 0.688 5.158 4.470 -0.000 0.000 0.274 118 S C -1.129 173.726 174.600 0.425 0.000 1.160 118 S CA -0.175 58.143 58.200 0.197 0.000 0.933 118 S CB 1.250 64.544 63.200 0.156 0.000 1.100 118 S HN 1.302 nan 8.310 nan 0.000 0.468 119 T N 0.060 114.842 114.554 0.381 0.000 2.749 119 T HA 0.555 4.905 4.350 -0.000 0.000 0.310 119 T C -0.146 174.705 174.700 0.252 0.000 1.496 119 T CA 0.108 62.423 62.100 0.358 0.000 1.006 119 T CB 1.170 70.383 68.868 0.574 0.000 1.457 119 T HN 1.660 nan 8.240 nan 0.000 0.497 120 V N -0.379 119.644 119.914 0.182 0.000 3.477 120 V HA 0.472 4.592 4.120 -0.000 0.000 0.297 120 V C 0.733 176.904 176.094 0.128 0.000 1.433 120 V CA -0.119 62.264 62.300 0.139 0.000 1.052 120 V CB -0.375 31.505 31.823 0.095 0.000 0.895 120 V HN 0.778 nan 8.190 nan 0.000 0.438 121 Q N 0.913 120.802 119.800 0.147 0.000 2.432 121 Q HA 0.151 4.491 4.340 -0.000 0.000 0.264 121 Q C 0.640 176.710 176.000 0.116 0.000 1.035 121 Q CA 0.243 56.120 55.803 0.123 0.000 0.908 121 Q CB 1.016 29.840 28.738 0.142 0.000 1.280 121 Q HN 0.301 nan 8.270 nan 0.000 0.455 122 K N 0.603 121.053 120.400 0.083 0.000 2.211 122 K HA 0.035 4.355 4.320 -0.000 0.000 0.201 122 K C -0.190 176.450 176.600 0.067 0.000 1.052 122 K CA 0.954 57.277 56.287 0.060 0.000 0.973 122 K CB 0.586 33.106 32.500 0.033 0.000 0.766 122 K HN 0.413 nan 8.250 nan 0.000 0.466 123 E N -0.376 119.877 120.200 0.088 0.000 2.278 123 E HA 0.631 4.981 4.350 -0.000 0.000 0.272 123 E C -1.307 175.363 176.600 0.117 0.000 0.890 123 E CA -0.694 55.770 56.400 0.106 0.000 0.770 123 E CB 2.166 31.923 29.700 0.096 0.000 1.212 123 E HN 0.065 nan 8.360 nan 0.000 0.415 124 A N 1.457 124.354 122.820 0.128 0.000 2.597 124 A HA 0.567 4.887 4.320 -0.000 0.000 0.292 124 A C -1.562 176.084 177.584 0.103 0.000 1.057 124 A CA -0.602 51.517 52.037 0.138 0.000 0.674 124 A CB 1.582 20.726 19.000 0.240 0.000 1.278 124 A HN 0.228 nan 8.150 nan 0.000 0.416 125 V N 2.814 122.776 119.914 0.080 0.000 2.350 125 V HA 0.294 4.414 4.120 -0.000 0.000 0.285 125 V C 0.851 176.919 176.094 -0.043 0.000 1.014 125 V CA -0.276 62.052 62.300 0.047 0.000 0.831 125 V CB 0.885 32.732 31.823 0.040 0.000 1.000 125 V HN 0.824 nan 8.190 nan 0.000 0.433 126 L N 4.745 125.857 121.223 -0.185 0.000 2.071 126 L HA 0.240 4.580 4.340 -0.000 0.000 0.201 126 L C 0.329 177.036 176.870 -0.272 0.000 1.076 126 L CA 1.012 55.614 54.840 -0.397 0.000 0.755 126 L CB -0.268 41.390 42.059 -0.667 0.000 0.915 126 L HN 0.419 nan 8.230 nan 0.000 0.445 127 V N -0.938 118.861 119.914 -0.193 0.000 3.007 127 V HA 0.531 4.651 4.120 -0.000 0.000 0.311 127 V C -0.701 175.361 176.094 -0.054 0.000 1.120 127 V CA -0.808 61.417 62.300 -0.125 0.000 0.980 127 V CB 2.600 34.341 31.823 -0.137 0.000 1.033 127 V HN 0.247 nan 8.190 nan 0.000 0.429 128 R N 1.390 121.879 120.500 -0.018 0.000 2.512 128 R HA 0.663 5.003 4.340 -0.000 0.000 0.291 128 R C -2.137 174.208 176.300 0.074 0.000 1.097 128 R CA -0.346 55.788 56.100 0.055 0.000 0.940 128 R CB 2.131 32.475 30.300 0.072 0.000 1.198 128 R HN 0.603 nan 8.270 nan 0.000 0.429 129 V N 4.015 124.015 119.914 0.143 0.000 2.407 129 V HA 0.358 4.478 4.120 -0.000 0.000 0.278 129 V C -0.142 176.190 176.094 0.396 0.000 1.037 129 V CA -0.454 61.968 62.300 0.203 0.000 0.900 129 V CB 1.422 33.334 31.823 0.149 0.000 0.983 129 V HN 0.691 nan 8.190 nan 0.000 0.459 130 D N 2.285 122.877 120.400 0.321 0.000 2.350 130 D HA 0.446 5.086 4.640 -0.000 0.000 0.245 130 D C 0.050 176.535 176.300 0.309 0.000 1.036 130 D CA -0.100 54.096 54.000 0.327 0.000 0.848 130 D CB 2.364 43.278 40.800 0.190 0.000 1.307 130 D HN 0.656 nan 8.370 nan 0.000 0.469 131 S N 0.617 116.530 115.700 0.354 0.000 2.624 131 S HA 0.337 4.807 4.470 -0.000 0.000 0.263 131 S C 0.718 175.411 174.600 0.156 0.000 1.287 131 S CA -0.683 57.678 58.200 0.268 0.000 0.990 131 S CB 0.900 64.286 63.200 0.309 0.000 0.950 131 S HN 0.311 nan 8.310 nan 0.000 0.561 132 S N 1.097 116.860 115.700 0.104 0.000 2.614 132 S HA 0.152 4.622 4.470 -0.000 0.000 0.251 132 S C 0.584 175.227 174.600 0.073 0.000 1.388 132 S CA -0.409 57.837 58.200 0.077 0.000 0.973 132 S CB -0.106 63.124 63.200 0.051 0.000 0.926 132 S HN 0.767 nan 8.310 nan 0.000 0.580 133 S N 0.545 116.277 115.700 0.053 0.000 2.572 133 S HA 0.438 4.908 4.470 -0.000 0.000 0.279 133 S C 1.414 176.038 174.600 0.040 0.000 1.341 133 S CA 0.176 58.402 58.200 0.042 0.000 1.043 133 S CB 0.474 63.692 63.200 0.031 0.000 0.887 133 S HN 1.249 nan 8.310 nan 0.000 0.516 134 G N 0.932 109.753 108.800 0.035 0.000 2.155 134 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.257 134 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.257 134 G C -0.199 174.725 174.900 0.040 0.000 0.983 134 G CA 0.104 45.223 45.100 0.031 0.000 0.676 134 G HN 0.550 nan 8.290 nan 0.000 0.528 135 L N -0.684 120.573 121.223 0.056 0.000 2.386 135 L HA 0.653 4.993 4.340 -0.000 0.000 0.271 135 L C 1.314 178.239 176.870 0.092 0.000 0.993 135 L CA -0.359 54.525 54.840 0.073 0.000 0.819 135 L CB 2.034 44.146 42.059 0.089 0.000 1.294 135 L HN 0.078 nan 8.230 nan 0.000 0.414 136 G N 0.118 108.972 108.800 0.091 0.000 3.189 136 G HA2 0.027 3.987 3.960 -0.000 0.000 0.225 136 G HA3 0.027 3.987 3.960 -0.000 0.000 0.225 136 G C -0.011 175.000 174.900 0.186 0.000 1.159 136 G CA -0.222 44.951 45.100 0.122 0.000 0.763 136 G HN 0.545 nan 8.290 nan 0.000 0.549 137 D N 0.574 121.052 120.400 0.130 0.000 2.383 137 D HA 0.454 5.094 4.640 -0.000 0.000 0.252 137 D C -0.170 176.179 176.300 0.082 0.000 1.166 137 D CA 0.320 54.309 54.000 -0.018 0.000 0.879 137 D CB 0.607 41.401 40.800 -0.010 0.000 1.164 137 D HN 0.518 nan 8.370 nan 0.000 0.462 138 Y N -0.059 120.059 120.300 -0.305 0.000 2.656 138 Y HA 0.619 5.169 4.550 -0.000 0.000 0.334 138 Y C -2.253 173.562 175.900 -0.142 0.000 1.179 138 Y CA -1.600 56.451 58.100 -0.081 0.000 1.050 138 Y CB 0.962 39.441 38.460 0.031 0.000 1.308 138 Y HN 0.203 nan 8.280 nan 0.000 0.456 139 L N 2.256 123.575 121.223 0.160 0.000 2.438 139 L HA 0.626 4.966 4.340 -0.000 0.000 0.270 139 L C -1.419 175.552 176.870 0.168 0.000 0.972 139 L CA -0.635 54.243 54.840 0.063 0.000 0.831 139 L CB 2.041 44.217 42.059 0.195 0.000 1.273 139 L HN 0.885 nan 8.230 nan 0.000 0.405 140 E N 4.288 124.549 120.200 0.103 0.000 2.216 140 E HA 0.476 4.826 4.350 -0.000 0.000 0.260 140 E C -1.883 174.660 176.600 -0.095 0.000 0.880 140 E CA -0.748 55.723 56.400 0.119 0.000 0.765 140 E CB 1.678 31.568 29.700 0.318 0.000 1.174 140 E HN 0.665 nan 8.360 nan 0.000 0.417 141 L N 6.773 127.909 121.223 -0.144 0.000 2.272 141 L HA 0.495 4.835 4.340 -0.000 0.000 0.289 141 L C -1.059 175.686 176.870 -0.208 0.000 1.032 141 L CA -0.020 54.647 54.840 -0.287 0.000 0.810 141 L CB 0.716 42.626 42.059 -0.248 0.000 1.205 141 L HN 0.644 nan 8.230 nan 0.000 0.422 142 H N 3.639 122.627 119.070 -0.136 0.000 2.990 142 H HA 0.521 5.077 4.556 -0.000 0.000 0.336 142 H C -1.347 173.935 175.328 -0.076 0.000 1.306 142 H CA -1.158 54.824 56.048 -0.109 0.000 1.118 142 H CB 1.199 30.931 29.762 -0.051 0.000 1.856 142 H HN 0.506 nan 8.280 nan 0.000 0.538 143 I N 1.502 122.169 120.570 0.162 0.000 2.377 143 I HA 0.211 4.381 4.170 -0.000 0.000 0.293 143 I C -0.772 175.494 176.117 0.248 0.000 0.987 143 I CA -0.386 61.007 61.300 0.155 0.000 1.185 143 I CB 1.354 39.417 38.000 0.104 0.000 1.341 143 I HN 0.601 nan 8.210 nan 0.000 0.455 144 H N 5.694 124.840 119.070 0.127 0.000 3.108 144 H HA 0.265 4.821 4.556 -0.000 0.000 0.329 144 H C -0.893 174.481 175.328 0.075 0.000 0.978 144 H CA -0.514 55.588 56.048 0.090 0.000 1.413 144 H CB 0.900 30.719 29.762 0.096 0.000 1.670 144 H HN 0.611 nan 8.280 nan 0.000 0.512 145 Q N 3.778 123.391 119.800 -0.312 0.000 2.493 145 Q HA -0.202 4.138 4.340 -0.000 0.000 0.278 145 Q C 1.058 177.015 176.000 -0.072 0.000 1.216 145 Q CA 1.047 56.699 55.803 -0.252 0.000 0.875 145 Q CB -1.631 26.865 28.738 -0.402 0.000 1.262 145 Q HN 1.327 nan 8.270 nan 0.000 0.468 146 G N -0.413 108.389 108.800 0.003 0.000 2.189 146 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.267 146 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.267 146 G C 0.031 174.973 174.900 0.071 0.000 0.975 146 G CA 0.806 45.941 45.100 0.057 0.000 0.644 146 G HN 0.277 nan 8.290 nan 0.000 0.537 147 K N 0.039 120.477 120.400 0.062 0.000 2.213 147 K HA 0.585 4.905 4.320 -0.000 0.000 0.270 147 K C -0.158 176.491 176.600 0.082 0.000 1.002 147 K CA -0.980 55.354 56.287 0.079 0.000 0.868 147 K CB 2.037 34.589 32.500 0.086 0.000 1.093 147 K HN 0.158 nan 8.250 nan 0.000 0.454 148 I N 1.829 122.424 120.570 0.041 0.000 2.638 148 I HA 0.271 4.441 4.170 -0.000 0.000 0.286 148 I C 0.279 176.378 176.117 -0.030 0.000 1.088 148 I CA 0.906 62.197 61.300 -0.014 0.000 1.397 148 I CB 0.880 38.851 38.000 -0.049 0.000 1.414 148 I HN 0.746 nan 8.210 nan 0.000 0.566 149 G N 5.189 113.913 108.800 -0.127 0.000 2.649 149 G HA2 0.637 4.597 3.960 -0.000 0.000 0.290 149 G HA3 0.637 4.597 3.960 -0.000 0.000 0.290 149 G C -2.040 172.615 174.900 -0.409 0.000 1.426 149 G CA -0.541 44.458 45.100 -0.169 0.000 0.794 149 G HN 0.543 nan 8.290 nan 0.000 0.483 150 V N 0.021 119.757 119.914 -0.296 0.000 2.962 150 V HA 0.792 4.912 4.120 -0.000 0.000 0.313 150 V C -0.492 175.495 176.094 -0.179 0.000 1.099 150 V CA -0.893 61.183 62.300 -0.374 0.000 0.971 150 V CB 2.249 33.765 31.823 -0.511 0.000 1.028 150 V HN 0.829 nan 8.190 nan 0.000 0.430 151 K N 3.502 123.832 120.400 -0.117 0.000 2.581 151 K HA 0.641 4.961 4.320 -0.000 0.000 0.249 151 K C -1.853 174.702 176.600 -0.074 0.000 0.966 151 K CA -0.405 55.868 56.287 -0.023 0.000 0.811 151 K CB 1.843 34.435 32.500 0.153 0.000 1.223 151 K HN 0.618 nan 8.250 nan 0.000 0.438 152 F N 0.702 120.433 119.950 -0.365 0.000 2.643 152 F HA 0.631 5.158 4.527 -0.000 0.000 0.314 152 F C -1.252 174.135 175.800 -0.689 0.000 1.096 152 F CA -0.995 56.583 58.000 -0.703 0.000 0.953 152 F CB 1.614 40.339 39.000 -0.458 0.000 1.345 152 F HN 0.304 nan 8.300 nan 0.000 0.468 153 N N 0.807 119.077 118.700 -0.717 0.000 2.425 153 N HA 0.386 5.126 4.740 -0.000 0.000 0.289 153 N C -0.672 174.660 175.510 -0.298 0.000 1.074 153 N CA -0.465 52.328 53.050 -0.427 0.000 0.905 153 N CB 2.486 40.792 38.487 -0.302 0.000 1.586 153 N HN 0.837 nan 8.380 nan 0.000 0.490 154 V N 0.843 120.675 119.914 -0.136 0.000 3.380 154 V HA 0.630 4.750 4.120 -0.000 0.000 0.307 154 V C 1.067 177.137 176.094 -0.041 0.000 1.434 154 V CA 0.787 63.023 62.300 -0.107 0.000 1.075 154 V CB 0.244 32.053 31.823 -0.023 0.000 0.954 154 V HN 0.796 nan 8.190 nan 0.000 0.444 155 G N 0.464 109.240 108.800 -0.039 0.000 4.386 155 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.185 155 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.185 155 G C 0.744 175.635 174.900 -0.016 0.000 1.725 155 G CA 0.485 45.578 45.100 -0.012 0.000 0.941 155 G HN 0.257 nan 8.290 nan 0.000 0.315 156 T N 1.887 116.427 114.554 -0.022 0.000 2.472 156 T HA 0.286 4.636 4.350 -0.000 0.000 0.249 156 T C 0.648 175.326 174.700 -0.036 0.000 1.205 156 T CA 2.164 64.249 62.100 -0.025 0.000 1.268 156 T CB -0.542 68.309 68.868 -0.028 0.000 0.872 156 T HN 0.870 nan 8.240 nan 0.000 0.393 157 D N -0.578 119.784 120.400 -0.064 0.000 2.626 157 D HA 0.346 4.985 4.640 -0.000 0.000 0.278 157 D C -1.770 174.448 176.300 -0.137 0.000 1.211 157 D CA -0.880 53.077 54.000 -0.071 0.000 0.903 157 D CB 0.028 40.794 40.800 -0.058 0.000 1.408 157 D HN -0.079 nan 8.370 nan 0.000 0.454 158 D N -0.336 119.995 120.400 -0.115 0.000 2.488 158 D HA 0.260 4.900 4.640 -0.000 0.000 0.238 158 D C -0.140 175.984 176.300 -0.293 0.000 1.138 158 D CA 0.503 54.394 54.000 -0.182 0.000 0.873 158 D CB 0.429 41.196 40.800 -0.055 0.000 1.183 158 D HN 0.286 nan 8.370 nan 0.000 0.458 159 I N 1.230 121.468 120.570 -0.554 0.000 2.509 159 I HA 0.532 4.702 4.170 -0.000 0.000 0.293 159 I C -0.124 175.688 176.117 -0.510 0.000 1.020 159 I CA -0.905 60.029 61.300 -0.611 0.000 1.088 159 I CB 1.933 39.335 38.000 -0.996 0.000 1.267 159 I HN 0.278 nan 8.210 nan 0.000 0.430 160 A N 7.206 129.885 122.820 -0.235 0.000 2.365 160 A HA 0.908 5.228 4.320 -0.000 0.000 0.318 160 A C -1.058 176.523 177.584 -0.005 0.000 1.091 160 A CA -0.570 51.410 52.037 -0.094 0.000 0.763 160 A CB 1.712 20.687 19.000 -0.042 0.000 1.248 160 A HN 0.764 nan 8.150 nan 0.000 0.442 161 I N 0.595 121.196 120.570 0.051 0.000 2.644 161 I HA 0.625 4.795 4.170 -0.000 0.000 0.291 161 I C -1.344 174.814 176.117 0.069 0.000 1.180 161 I CA -0.143 61.213 61.300 0.093 0.000 1.040 161 I CB 1.804 39.917 38.000 0.187 0.000 1.255 161 I HN 0.827 nan 8.210 nan 0.000 0.422 162 E N 4.591 124.834 120.200 0.071 0.000 2.366 162 E HA 0.241 4.591 4.350 -0.000 0.000 0.278 162 E C -1.681 174.967 176.600 0.080 0.000 0.923 162 E CA -0.716 55.723 56.400 0.065 0.000 0.761 162 E CB 2.084 31.834 29.700 0.083 0.000 1.231 162 E HN 0.579 nan 8.360 nan 0.000 0.443 163 E N 1.395 121.642 120.200 0.077 0.000 1.996 163 E HA 0.122 4.472 4.350 -0.000 0.000 0.280 163 E C -0.176 176.501 176.600 0.128 0.000 1.092 163 E CA 0.226 56.692 56.400 0.110 0.000 0.862 163 E CB 0.481 30.238 29.700 0.095 0.000 1.066 163 E HN 0.445 nan 8.360 nan 0.000 0.396 164 S N 3.051 118.824 115.700 0.121 0.000 2.497 164 S HA 0.027 4.497 4.470 -0.000 0.000 0.218 164 S C 1.230 175.891 174.600 0.101 0.000 1.023 164 S CA -0.252 58.011 58.200 0.105 0.000 0.913 164 S CB -0.076 63.175 63.200 0.084 0.000 0.800 164 S HN 0.377 nan 8.310 nan 0.000 0.505 165 N N 2.964 121.732 118.700 0.112 0.000 2.247 165 N HA 0.049 4.789 4.740 -0.000 0.000 0.189 165 N C 0.658 176.199 175.510 0.051 0.000 1.009 165 N CA 1.457 54.551 53.050 0.073 0.000 0.872 165 N CB -0.405 38.127 38.487 0.076 0.000 0.980 165 N HN 0.743 nan 8.380 nan 0.000 0.436 166 A N -1.277 121.632 122.820 0.149 0.000 3.136 166 A HA 0.708 5.028 4.320 -0.000 0.000 0.299 166 A C -1.480 176.241 177.584 0.228 0.000 1.197 166 A CA -0.475 51.650 52.037 0.145 0.000 0.640 166 A CB 0.648 19.639 19.000 -0.014 0.000 1.440 166 A HN -0.055 nan 8.150 nan 0.000 0.614 167 I N -0.755 119.968 120.570 0.255 0.000 2.828 167 I HA 0.546 4.716 4.170 -0.000 0.000 0.302 167 I C -0.078 176.137 176.117 0.163 0.000 1.101 167 I CA -0.288 61.118 61.300 0.175 0.000 1.031 167 I CB 2.275 40.344 38.000 0.115 0.000 1.231 167 I HN 0.651 nan 8.210 nan 0.000 0.427 168 I N 0.787 121.385 120.570 0.048 0.000 4.338 168 I HA 0.331 4.501 4.170 -0.000 0.000 0.329 168 I C 0.458 176.619 176.117 0.074 0.000 1.378 168 I CA 0.011 61.222 61.300 -0.148 0.000 1.170 168 I CB -0.112 37.703 38.000 -0.309 0.000 1.206 168 I HN 0.434 nan 8.210 nan 0.000 0.432 169 N N 1.320 120.109 118.700 0.148 0.000 2.484 169 N HA -0.035 4.704 4.740 -0.000 0.000 0.245 169 N C 0.192 175.803 175.510 0.169 0.000 1.184 169 N CA 0.291 53.456 53.050 0.192 0.000 0.884 169 N CB -0.506 38.080 38.487 0.164 0.000 1.182 169 N HN 0.553 nan 8.380 nan 0.000 0.493 170 D N -1.401 119.116 120.400 0.194 0.000 2.328 170 D HA 0.131 4.771 4.640 -0.000 0.000 0.226 170 D C 1.264 177.642 176.300 0.129 0.000 1.066 170 D CA 0.247 54.342 54.000 0.159 0.000 0.861 170 D CB -0.315 40.592 40.800 0.179 0.000 0.912 170 D HN 0.317 nan 8.370 nan 0.000 0.521 171 G N 0.623 109.506 108.800 0.138 0.000 2.199 171 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 171 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 171 G C 0.256 175.186 174.900 0.050 0.000 0.982 171 G CA 0.454 45.614 45.100 0.099 0.000 0.632 171 G HN 0.703 nan 8.290 nan 0.000 0.529 172 K N -0.513 119.886 120.400 -0.002 0.000 2.132 172 K HA 0.635 4.955 4.320 -0.000 0.000 0.241 172 K C -0.078 176.318 176.600 -0.341 0.000 1.000 172 K CA -1.170 55.039 56.287 -0.130 0.000 0.911 172 K CB 1.519 33.932 32.500 -0.143 0.000 1.093 172 K HN 0.142 nan 8.250 nan 0.000 0.460 173 Y N 2.114 122.159 120.300 -0.425 0.000 2.442 173 Y HA 0.062 4.612 4.550 -0.000 0.000 0.330 173 Y C -0.534 174.926 175.900 -0.732 0.000 1.129 173 Y CA 0.396 58.229 58.100 -0.446 0.000 1.365 173 Y CB 0.225 38.544 38.460 -0.234 0.000 1.233 173 Y HN 0.512 nan 8.280 nan 0.000 0.529 174 H N 3.725 122.250 119.070 -0.908 0.000 2.894 174 H HA 0.601 5.156 4.556 -0.000 0.000 0.368 174 H C -1.270 173.506 175.328 -0.919 0.000 1.181 174 H CA -0.895 54.615 56.048 -0.897 0.000 1.146 174 H CB 1.972 31.212 29.762 -0.870 0.000 1.839 174 H HN 0.401 nan 8.280 nan 0.000 0.557 175 V N 2.366 122.019 119.914 -0.435 0.000 2.357 175 V HA 0.094 4.214 4.120 -0.000 0.000 0.281 175 V C -0.079 175.947 176.094 -0.114 0.000 1.015 175 V CA -0.685 61.466 62.300 -0.248 0.000 0.827 175 V CB 1.762 33.424 31.823 -0.269 0.000 1.018 175 V HN 0.431 nan 8.190 nan 0.000 0.432 176 V N 7.206 127.154 119.914 0.057 0.000 2.406 176 V HA 0.531 4.651 4.120 -0.000 0.000 0.272 176 V C 0.232 176.357 176.094 0.052 0.000 1.043 176 V CA -0.198 62.117 62.300 0.026 0.000 0.915 176 V CB 1.132 32.992 31.823 0.061 0.000 0.988 176 V HN 0.866 nan 8.190 nan 0.000 0.466 177 R N 5.690 126.216 120.500 0.043 0.000 2.460 177 R HA 0.506 4.846 4.340 -0.000 0.000 0.303 177 R C -1.255 175.197 176.300 0.253 0.000 0.968 177 R CA -0.407 55.789 56.100 0.159 0.000 0.889 177 R CB 2.033 32.352 30.300 0.032 0.000 1.123 177 R HN 0.729 nan 8.270 nan 0.000 0.455 178 F N 0.850 120.895 119.950 0.158 0.000 2.546 178 F HA 0.518 5.044 4.527 -0.000 0.000 0.320 178 F C -0.955 174.849 175.800 0.006 0.000 1.076 178 F CA -0.280 57.753 58.000 0.054 0.000 0.928 178 F CB 2.394 41.393 39.000 -0.001 0.000 1.189 178 F HN 0.287 nan 8.300 nan 0.000 0.465 179 T N 5.737 119.575 114.554 -1.194 0.000 2.952 179 T HA 0.432 4.782 4.350 -0.000 0.000 0.305 179 T C -1.445 172.519 174.700 -1.227 0.000 1.064 179 T CA -0.704 60.837 62.100 -0.932 0.000 1.008 179 T CB 1.630 70.221 68.868 -0.463 0.000 1.078 179 T HN 0.703 nan 8.240 nan 0.000 0.459 180 R N 1.656 121.657 120.500 -0.832 0.000 2.561 180 R HA 0.634 4.974 4.340 -0.000 0.000 0.297 180 R C -1.325 174.762 176.300 -0.354 0.000 0.969 180 R CA -0.542 55.188 56.100 -0.617 0.000 0.879 180 R CB 1.326 31.280 30.300 -0.577 0.000 1.178 180 R HN 0.617 nan 8.270 nan 0.000 0.445 181 S N 2.350 117.897 115.700 -0.255 0.000 2.542 181 S HA 0.377 4.847 4.470 -0.000 0.000 0.245 181 S C 0.467 175.018 174.600 -0.082 0.000 1.325 181 S CA 0.029 58.140 58.200 -0.149 0.000 1.176 181 S CB 1.432 64.560 63.200 -0.120 0.000 1.045 181 S HN 1.043 nan 8.310 nan 0.000 0.481 182 G N 3.595 112.359 108.800 -0.060 0.000 2.815 182 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.326 182 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.326 182 G C 1.056 175.980 174.900 0.040 0.000 1.191 182 G CA 0.529 45.625 45.100 -0.006 0.000 0.965 182 G HN 1.006 nan 8.290 nan 0.000 0.564 183 G N 0.519 109.352 108.800 0.055 0.000 2.595 183 G HA2 0.248 4.208 3.960 -0.000 0.000 0.213 183 G HA3 0.248 4.208 3.960 -0.000 0.000 0.213 183 G C 0.670 175.628 174.900 0.097 0.000 1.141 183 G CA 0.863 46.025 45.100 0.104 0.000 0.806 183 G HN 0.664 nan 8.290 nan 0.000 0.530 184 N N 1.282 119.989 118.700 0.012 0.000 2.441 184 N HA 0.509 5.249 4.740 -0.000 0.000 0.251 184 N C -0.036 175.379 175.510 -0.158 0.000 1.242 184 N CA 0.495 53.479 53.050 -0.110 0.000 0.898 184 N CB 1.385 39.792 38.487 -0.133 0.000 1.100 184 N HN 0.342 nan 8.380 nan 0.000 0.443 185 A N 0.586 123.271 122.820 -0.225 0.000 2.594 185 A HA 0.806 5.125 4.320 -0.000 0.000 0.291 185 A C -0.749 176.656 177.584 -0.298 0.000 1.105 185 A CA -0.535 51.350 52.037 -0.252 0.000 0.694 185 A CB 1.568 20.653 19.000 0.142 0.000 1.291 185 A HN 0.460 nan 8.150 nan 0.000 0.410 186 T N 0.595 114.924 114.554 -0.374 0.000 2.993 186 T HA 0.582 4.932 4.350 -0.000 0.000 0.312 186 T C -1.940 172.697 174.700 -0.104 0.000 1.115 186 T CA -0.220 61.746 62.100 -0.224 0.000 1.027 186 T CB 1.247 69.979 68.868 -0.227 0.000 1.116 186 T HN 0.908 nan 8.240 nan 0.000 0.464 187 L N 3.380 124.619 121.223 0.027 0.000 2.470 187 L HA 0.656 4.996 4.340 -0.000 0.000 0.268 187 L C -1.043 175.858 176.870 0.053 0.000 0.964 187 L CA -0.196 54.705 54.840 0.101 0.000 0.839 187 L CB 1.976 44.127 42.059 0.152 0.000 1.276 187 L HN 0.704 nan 8.230 nan 0.000 0.403 188 Q N 3.081 122.897 119.800 0.027 0.000 2.359 188 Q HA 0.486 4.826 4.340 -0.000 0.000 0.274 188 Q C -1.025 174.899 176.000 -0.126 0.000 1.074 188 Q CA -0.592 55.198 55.803 -0.021 0.000 0.810 188 Q CB 2.585 31.314 28.738 -0.014 0.000 1.342 188 Q HN 0.568 nan 8.270 nan 0.000 0.427 189 V N 3.011 122.750 119.914 -0.291 0.000 2.992 189 V HA 0.051 4.170 4.120 -0.000 0.000 0.250 189 V C 0.234 175.943 176.094 -0.642 0.000 1.090 189 V CA 1.414 63.361 62.300 -0.589 0.000 1.101 189 V CB 0.302 31.451 31.823 -1.124 0.000 0.743 189 V HN 0.806 nan 8.190 nan 0.000 0.468 190 D N -2.621 117.447 120.400 -0.554 0.000 2.245 190 D HA 0.108 4.748 4.640 -0.000 0.000 0.083 190 D C 1.258 177.508 176.300 -0.084 0.000 1.462 190 D CA 0.515 54.333 54.000 -0.303 0.000 1.234 190 D CB 0.662 41.306 40.800 -0.261 0.000 2.638 190 D HN 0.113 nan 8.370 nan 0.000 0.203 191 S N -0.316 115.457 115.700 0.122 0.000 2.733 191 S HA 0.161 4.631 4.470 -0.000 0.000 0.247 191 S C -0.162 174.621 174.600 0.305 0.000 1.043 191 S CA -0.549 57.756 58.200 0.174 0.000 1.066 191 S CB 0.941 64.235 63.200 0.157 0.000 1.045 191 S HN 0.170 nan 8.310 nan 0.000 0.586 192 W N 3.920 125.217 121.300 -0.005 0.000 2.055 192 W HA 0.193 4.853 4.660 -0.000 0.000 0.356 192 W C -2.400 174.121 176.519 0.003 0.000 1.331 192 W CA -1.963 55.382 57.345 0.000 0.000 1.364 192 W CB -1.065 28.395 29.460 -0.001 0.000 1.274 192 W HN 0.004 nan 8.180 nan 0.000 0.645 193 P HA 0.048 nan 4.420 nan 0.000 0.271 193 P C -0.332 177.050 177.300 0.136 0.000 1.233 193 P CA 0.003 63.190 63.100 0.145 0.000 0.764 193 P CB 0.360 32.124 31.700 0.106 0.000 0.825 194 V N 5.811 125.783 119.914 0.096 0.000 2.509 194 V HA -0.093 4.027 4.120 -0.000 0.000 0.297 194 V C 1.224 177.361 176.094 0.071 0.000 1.014 194 V CA 0.398 62.740 62.300 0.071 0.000 1.127 194 V CB -0.491 31.360 31.823 0.048 0.000 0.925 194 V HN 0.401 nan 8.190 nan 0.000 0.480 195 I N 5.225 125.836 120.570 0.068 0.000 2.496 195 I HA 0.311 4.481 4.170 -0.000 0.000 0.285 195 I C 0.525 176.658 176.117 0.026 0.000 1.080 195 I CA 0.193 61.531 61.300 0.064 0.000 1.404 195 I CB 0.541 38.586 38.000 0.076 0.000 1.403 195 I HN 0.698 nan 8.210 nan 0.000 0.539 196 E N 5.051 125.266 120.200 0.025 0.000 2.187 196 E HA 0.470 4.820 4.350 -0.000 0.000 0.268 196 E C -0.558 176.008 176.600 -0.056 0.000 0.896 196 E CA -0.913 55.451 56.400 -0.059 0.000 0.766 196 E CB 2.382 32.104 29.700 0.038 0.000 1.142 196 E HN 0.261 nan 8.360 nan 0.000 0.408 197 R N 3.134 123.527 120.500 -0.178 0.000 2.443 197 R HA 0.233 4.573 4.340 -0.000 0.000 0.287 197 R C -1.907 174.300 176.300 -0.155 0.000 1.425 197 R CA -0.336 55.721 56.100 -0.073 0.000 1.300 197 R CB -0.099 30.211 30.300 0.016 0.000 1.129 197 R HN 0.427 nan 8.270 nan 0.000 0.577 198 Y N 3.361 123.683 120.300 0.037 0.000 2.335 198 Y HA 0.492 5.042 4.550 -0.000 0.000 0.323 198 Y C -1.414 174.500 175.900 0.024 0.000 1.224 198 Y CA -1.710 56.406 58.100 0.028 0.000 1.241 198 Y CB 1.088 39.558 38.460 0.016 0.000 1.235 198 Y HN 0.474 nan 8.280 nan 0.000 0.492 199 P HA 0.505 nan 4.420 nan 0.000 0.293 199 P C -1.188 176.167 177.300 0.091 0.000 1.291 199 P CA -0.474 62.690 63.100 0.106 0.000 0.867 199 P CB 1.943 33.691 31.700 0.080 0.000 1.074 232 R N 0.698 121.211 120.500 0.022 0.000 2.623 232 R HA 0.409 4.749 4.340 -0.000 0.000 0.271 232 R C -0.740 175.573 176.300 0.021 0.000 1.043 232 R CA 0.114 56.229 56.100 0.024 0.000 1.083 232 R CB 0.638 30.948 30.300 0.017 0.000 0.974 232 R HN 0.406 nan 8.270 nan 0.000 0.436 233 Q N 2.636 122.452 119.800 0.026 0.000 2.495 233 Q HA 0.367 4.707 4.340 -0.000 0.000 0.283 233 Q C 0.003 176.017 176.000 0.022 0.000 1.097 233 Q CA -1.129 54.688 55.803 0.023 0.000 0.836 233 Q CB 1.496 30.253 28.738 0.031 0.000 1.426 233 Q HN 0.590 nan 8.270 nan 0.000 0.459 234 L N 0.986 122.220 121.223 0.019 0.000 2.483 234 L HA 0.063 4.403 4.340 -0.000 0.000 0.275 234 L C 1.420 178.306 176.870 0.027 0.000 1.220 234 L CA 0.542 55.394 54.840 0.019 0.000 0.833 234 L CB 0.214 42.282 42.059 0.014 0.000 1.102 234 L HN 0.886 nan 8.230 nan 0.000 0.490 235 T N -1.634 112.932 114.554 0.021 0.000 3.003 235 T HA 0.362 4.712 4.350 -0.000 0.000 0.261 235 T C 0.357 175.070 174.700 0.021 0.000 1.003 235 T CA -0.164 61.947 62.100 0.017 0.000 0.917 235 T CB 0.170 69.042 68.868 0.006 0.000 1.084 235 T HN 0.268 nan 8.240 nan 0.000 0.522 236 I N 1.983 122.574 120.570 0.035 0.000 2.433 236 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 236 I C -1.057 175.134 176.117 0.123 0.000 1.001 236 I CA -1.234 60.102 61.300 0.061 0.000 1.119 236 I CB 1.910 39.934 38.000 0.040 0.000 1.289 236 I HN 0.077 nan 8.210 nan 0.000 0.438 237 F N 6.385 126.315 119.950 -0.033 0.000 2.404 237 F HA 0.325 4.851 4.527 -0.001 0.000 0.359 237 F C 0.145 175.920 175.800 -0.041 0.000 1.134 237 F CA -1.166 56.819 58.000 -0.024 0.000 1.160 237 F CB -0.173 38.809 39.000 -0.030 0.000 1.186 237 F HN 0.404 nan 8.300 nan 0.000 0.526 238 N N 3.263 122.201 118.700 0.396 0.000 2.488 238 N HA 0.195 4.935 4.740 -0.000 0.000 0.274 238 N C -0.262 175.295 175.510 0.079 0.000 1.111 238 N CA 0.167 53.312 53.050 0.158 0.000 0.974 238 N CB 0.683 39.237 38.487 0.111 0.000 1.089 238 N HN 0.623 nan 8.380 nan 0.000 0.465 239 S N 1.408 117.070 115.700 -0.063 0.000 3.964 239 S HA -0.294 4.176 4.470 -0.000 0.000 0.265 239 S C -0.314 174.162 174.600 -0.207 0.000 0.774 239 S CA 0.233 58.345 58.200 -0.146 0.000 1.337 239 S CB -0.959 62.202 63.200 -0.066 0.000 1.768 239 S HN 0.604 nan 8.310 nan 0.000 0.414 240 Q N 2.731 122.232 119.800 -0.499 0.000 2.297 240 Q HA 0.573 4.913 4.340 -0.000 0.000 0.267 240 Q C 1.233 177.048 176.000 -0.309 0.000 1.006 240 Q CA 0.339 55.773 55.803 -0.615 0.000 0.896 240 Q CB 1.121 29.146 28.738 -1.187 0.000 1.186 240 Q HN 0.869 nan 8.270 nan 0.000 0.392 241 A N 2.778 125.661 122.820 0.105 0.000 1.881 241 A HA 0.125 4.445 4.320 -0.000 0.000 0.210 241 A C 0.609 178.514 177.584 0.535 0.000 1.239 241 A CA 1.132 53.342 52.037 0.288 0.000 0.629 241 A CB 0.355 19.455 19.000 0.168 0.000 0.906 241 A HN 0.704 nan 8.150 nan 0.000 0.460 242 T N -2.041 112.770 114.554 0.428 0.000 2.909 242 T HA 0.685 5.035 4.350 -0.000 0.000 0.299 242 T C -0.807 173.988 174.700 0.158 0.000 1.073 242 T CA -0.482 61.745 62.100 0.211 0.000 0.999 242 T CB 1.376 70.298 68.868 0.090 0.000 1.098 242 T HN 0.213 nan 8.240 nan 0.000 0.477 243 I N 2.321 122.844 120.570 -0.077 0.000 2.339 243 I HA 0.428 4.597 4.170 -0.000 0.000 0.290 243 I C -0.320 175.752 176.117 -0.074 0.000 0.994 243 I CA -0.970 60.254 61.300 -0.126 0.000 1.191 243 I CB 1.324 39.144 38.000 -0.299 0.000 1.343 243 I HN 0.556 nan 8.210 nan 0.000 0.458 244 I N 7.531 128.077 120.570 -0.039 0.000 2.442 244 I HA 0.322 4.492 4.170 -0.000 0.000 0.279 244 I C -0.056 176.050 176.117 -0.019 0.000 1.081 244 I CA -0.364 60.928 61.300 -0.013 0.000 1.197 244 I CB 0.562 38.569 38.000 0.012 0.000 1.394 244 I HN 0.450 nan 8.210 nan 0.000 0.488 245 I N 5.151 125.708 120.570 -0.021 0.000 2.436 245 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 245 I C 1.204 177.359 176.117 0.063 0.000 1.083 245 I CA 0.529 61.804 61.300 -0.042 0.000 1.372 245 I CB 0.738 38.709 38.000 -0.048 0.000 1.408 245 I HN 0.814 nan 8.210 nan 0.000 0.516 246 G N 3.749 112.550 108.800 0.000 0.000 3.709 246 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.196 246 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.196 246 G C 0.885 175.874 174.900 0.147 0.000 1.177 246 G CA -0.035 45.173 45.100 0.180 0.000 0.906 246 G HN 1.194 nan 8.290 nan 0.000 0.416 247 G N 0.602 109.453 108.800 0.085 0.000 2.176 247 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.252 247 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.252 247 G C 0.815 175.762 174.900 0.079 0.000 1.024 247 G CA 1.694 46.834 45.100 0.066 0.000 0.755 247 G HN 0.915 nan 8.290 nan 0.000 0.507 248 K N -0.192 120.263 120.400 0.091 0.000 2.021 248 K HA 0.038 4.358 4.320 -0.000 0.000 0.205 248 K C 2.215 178.840 176.600 0.043 0.000 1.047 248 K CA 1.283 57.616 56.287 0.076 0.000 0.943 248 K CB -0.119 32.433 32.500 0.085 0.000 0.725 248 K HN 0.519 nan 8.250 nan 0.000 0.439 249 E N 0.182 120.402 120.200 0.033 0.000 2.401 249 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 249 E C 1.426 178.027 176.600 0.001 0.000 1.023 249 E CA 0.763 57.172 56.400 0.014 0.000 0.859 249 E CB 0.117 29.823 29.700 0.010 0.000 0.780 249 E HN 0.276 nan 8.360 nan 0.000 0.523 250 Q N -0.749 119.053 119.800 0.004 0.000 2.319 250 Q HA 0.140 4.480 4.340 -0.000 0.000 0.202 250 Q C 0.877 176.871 176.000 -0.010 0.000 0.896 250 Q CA 0.522 56.316 55.803 -0.015 0.000 0.942 250 Q CB 1.041 29.767 28.738 -0.020 0.000 1.083 250 Q HN 0.333 nan 8.270 nan 0.000 0.510 251 G N 0.972 109.776 108.800 0.007 0.000 2.221 251 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.265 251 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.265 251 G C -0.020 174.891 174.900 0.018 0.000 1.041 251 G CA 0.329 45.436 45.100 0.011 0.000 0.807 251 G HN 0.381 nan 8.290 nan 0.000 0.502 252 Q N -0.856 118.963 119.800 0.032 0.000 2.706 252 Q HA 0.216 4.556 4.340 -0.000 0.000 0.335 252 Q C -2.715 173.336 176.000 0.085 0.000 0.796 252 Q CA -1.509 54.323 55.803 0.048 0.000 1.046 252 Q CB 1.841 30.598 28.738 0.032 0.000 1.448 252 Q HN 0.315 nan 8.270 nan 0.000 0.385 253 P HA -0.115 nan 4.420 nan 0.000 0.265 253 P C -0.717 176.691 177.300 0.179 0.000 1.187 253 P CA 0.114 63.300 63.100 0.143 0.000 0.766 253 P CB 0.304 32.076 31.700 0.121 0.000 0.820 254 F N 3.208 123.202 119.950 0.072 0.000 2.399 254 F HA 0.292 4.819 4.527 0.000 0.000 0.342 254 F C -0.110 175.772 175.800 0.136 0.000 1.106 254 F CA 0.005 58.030 58.000 0.042 0.000 1.196 254 F CB 0.801 39.742 39.000 -0.098 0.000 1.163 254 F HN 0.260 nan 8.300 nan 0.000 0.547 255 Q N 4.844 124.203 119.800 -0.734 0.000 2.303 255 Q HA 0.608 4.948 4.340 -0.000 0.000 0.267 255 Q C -0.254 175.255 176.000 -0.819 0.000 1.011 255 Q CA -0.529 54.886 55.803 -0.646 0.000 0.740 255 Q CB 1.817 30.435 28.738 -0.199 0.000 1.250 255 Q HN 1.131 nan 8.270 nan 0.000 0.458 256 G N 1.808 110.143 108.800 -0.776 0.000 2.491 256 G HA2 0.036 3.996 3.960 -0.000 0.000 0.183 256 G HA3 0.036 3.996 3.960 -0.000 0.000 0.183 256 G C -1.667 173.308 174.900 0.125 0.000 1.221 256 G CA -0.674 44.294 45.100 -0.220 0.000 0.996 256 G HN 0.384 nan 8.290 nan 0.000 0.474 257 Q N -0.468 119.603 119.800 0.452 0.000 2.394 257 Q HA 0.716 5.056 4.340 -0.000 0.000 0.273 257 Q C -1.287 175.040 176.000 0.545 0.000 1.089 257 Q CA -0.707 55.377 55.803 0.469 0.000 0.812 257 Q CB 2.878 31.787 28.738 0.285 0.000 1.353 257 Q HN 0.467 nan 8.270 nan 0.000 0.438 258 L N 0.878 122.380 121.223 0.465 0.000 2.404 258 L HA 0.389 4.729 4.340 -0.000 0.000 0.272 258 L C 0.319 177.391 176.870 0.338 0.000 0.980 258 L CA -0.372 54.686 54.840 0.363 0.000 0.836 258 L CB 1.895 44.083 42.059 0.215 0.000 1.238 258 L HN 0.633 nan 8.230 nan 0.000 0.408 259 S N 1.293 117.177 115.700 0.305 0.000 2.478 259 S HA 0.295 4.765 4.470 -0.000 0.000 0.222 259 S C 0.701 175.445 174.600 0.240 0.000 1.008 259 S CA 0.508 58.847 58.200 0.232 0.000 0.928 259 S CB 0.532 63.797 63.200 0.109 0.000 0.781 259 S HN 0.851 nan 8.310 nan 0.000 0.518 260 G N 0.325 109.276 108.800 0.251 0.000 2.616 260 G HA2 0.560 4.520 3.960 -0.000 0.000 0.294 260 G HA3 0.560 4.520 3.960 -0.000 0.000 0.294 260 G C -2.147 172.867 174.900 0.189 0.000 1.489 260 G CA -0.677 44.551 45.100 0.213 0.000 0.836 260 G HN 0.179 nan 8.290 nan 0.000 0.527 261 L N 1.806 123.127 121.223 0.164 0.000 2.518 261 L HA 0.527 4.866 4.340 -0.000 0.000 0.262 261 L C -1.480 175.509 176.870 0.199 0.000 0.982 261 L CA -0.967 53.962 54.840 0.150 0.000 0.873 261 L CB 1.374 43.467 42.059 0.056 0.000 1.198 261 L HN 0.703 nan 8.230 nan 0.000 0.427 262 Y N 4.547 124.932 120.300 0.141 0.000 2.320 262 Y HA 0.415 4.965 4.550 -0.000 0.000 0.334 262 Y C -1.559 174.476 175.900 0.225 0.000 1.055 262 Y CA -0.268 57.929 58.100 0.161 0.000 1.143 262 Y CB 1.121 39.685 38.460 0.174 0.000 1.193 262 Y HN 0.536 nan 8.280 nan 0.000 0.477 263 Y N 7.092 127.147 120.300 -0.409 0.000 2.344 263 Y HA 0.273 4.823 4.550 -0.000 0.000 0.328 263 Y C -0.407 175.223 175.900 -0.450 0.000 1.067 263 Y CA -1.269 56.670 58.100 -0.269 0.000 1.247 263 Y CB 0.371 38.763 38.460 -0.115 0.000 1.113 263 Y HN 0.881 nan 8.280 nan 0.000 0.465 264 N N 4.274 122.522 118.700 -0.755 0.000 2.727 264 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 264 N C 0.967 176.220 175.510 -0.427 0.000 1.048 264 N CA 1.846 54.571 53.050 -0.543 0.000 0.714 264 N CB -1.131 37.020 38.487 -0.560 0.000 0.959 264 N HN 1.373 nan 8.380 nan 0.000 0.544 265 G N -2.190 106.146 108.800 -0.773 0.000 2.254 265 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.225 265 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.225 265 G C -0.091 174.557 174.900 -0.420 0.000 1.003 265 G CA 0.158 45.026 45.100 -0.388 0.000 0.622 265 G HN 0.320 nan 8.290 nan 0.000 0.507 266 L N 1.686 122.620 121.223 -0.481 0.000 2.331 266 L HA 0.499 4.839 4.340 -0.000 0.000 0.278 266 L C 0.322 177.052 176.870 -0.234 0.000 1.106 266 L CA -0.163 54.508 54.840 -0.280 0.000 0.824 266 L CB 1.118 43.032 42.059 -0.242 0.000 1.142 266 L HN -0.029 nan 8.230 nan 0.000 0.443 267 K N 4.543 124.899 120.400 -0.073 0.000 2.265 267 K HA 0.167 4.487 4.320 -0.000 0.000 0.242 267 K C 1.103 177.696 176.600 -0.012 0.000 1.137 267 K CA -0.160 56.151 56.287 0.039 0.000 1.082 267 K CB 0.526 33.090 32.500 0.105 0.000 1.731 267 K HN 0.426 nan 8.250 nan 0.000 0.392 268 V N 1.462 121.342 119.914 -0.058 0.000 2.252 268 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 268 V C 2.210 178.278 176.094 -0.044 0.000 1.056 268 V CA 1.764 63.995 62.300 -0.114 0.000 1.022 268 V CB -0.484 31.253 31.823 -0.142 0.000 0.641 268 V HN 0.561 nan 8.190 nan 0.000 0.445 269 L N 0.141 121.365 121.223 0.001 0.000 2.093 269 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 269 L C 2.595 179.540 176.870 0.124 0.000 1.085 269 L CA 1.616 56.468 54.840 0.019 0.000 0.755 269 L CB -0.793 41.322 42.059 0.093 0.000 0.904 269 L HN 0.456 nan 8.230 nan 0.000 0.435 270 N N 0.863 119.635 118.700 0.120 0.000 2.104 270 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 270 N C 1.902 177.471 175.510 0.097 0.000 1.024 270 N CA 1.682 54.803 53.050 0.119 0.000 0.853 270 N CB -0.043 38.503 38.487 0.099 0.000 1.008 270 N HN 0.302 nan 8.380 nan 0.000 0.424 271 M N 0.188 119.828 119.600 0.065 0.000 2.279 271 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 271 M C 2.235 178.581 176.300 0.077 0.000 1.062 271 M CA 1.404 56.742 55.300 0.062 0.000 1.099 271 M CB -0.132 32.494 32.600 0.044 0.000 1.394 271 M HN 0.182 nan 8.290 nan 0.000 0.426 272 A N 0.214 123.080 122.820 0.077 0.000 1.929 272 A HA 0.126 4.446 4.320 -0.000 0.000 0.216 272 A C 2.246 179.940 177.584 0.183 0.000 1.176 272 A CA 1.476 53.565 52.037 0.086 0.000 0.628 272 A CB -0.655 18.322 19.000 -0.039 0.000 0.816 272 A HN 0.468 nan 8.150 nan 0.000 0.444 273 A N -0.525 122.433 122.820 0.230 0.000 2.235 273 A HA 0.094 4.414 4.320 -0.000 0.000 0.208 273 A C 1.160 178.803 177.584 0.098 0.000 1.172 273 A CA 0.769 52.917 52.037 0.185 0.000 0.786 273 A CB -0.109 18.992 19.000 0.169 0.000 0.804 273 A HN 0.367 nan 8.150 nan 0.000 0.479 274 E N 0.343 120.595 120.200 0.086 0.000 2.499 274 E HA 0.052 4.402 4.350 -0.000 0.000 0.199 274 E C -0.378 176.251 176.600 0.048 0.000 1.016 274 E CA -0.410 56.024 56.400 0.058 0.000 0.933 274 E CB -0.230 29.502 29.700 0.053 0.000 1.050 274 E HN 0.473 nan 8.360 nan 0.000 0.462 275 N N 2.448 121.181 118.700 0.055 0.000 2.678 275 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 275 N C -0.134 175.390 175.510 0.024 0.000 1.119 275 N CA 0.940 54.013 53.050 0.038 0.000 0.718 275 N CB -1.004 37.499 38.487 0.027 0.000 1.060 275 N HN 0.390 nan 8.380 nan 0.000 0.552 276 D N -0.026 120.394 120.400 0.033 0.000 2.571 276 D HA 0.035 4.675 4.640 -0.000 0.000 0.231 276 D C 1.270 177.562 176.300 -0.013 0.000 1.133 276 D CA 0.870 54.886 54.000 0.026 0.000 0.862 276 D CB 0.700 41.538 40.800 0.063 0.000 1.179 276 D HN 0.356 nan 8.370 nan 0.000 0.474 277 A N 4.792 127.597 122.820 -0.026 0.000 2.084 277 A HA -0.229 4.091 4.320 -0.000 0.000 0.221 277 A C 1.725 179.236 177.584 -0.121 0.000 1.161 277 A CA 1.237 53.240 52.037 -0.057 0.000 0.653 277 A CB -0.106 18.867 19.000 -0.045 0.000 0.802 277 A HN 0.630 nan 8.150 nan 0.000 0.457 278 N N -0.386 118.199 118.700 -0.192 0.000 2.392 278 N HA 0.099 4.839 4.740 -0.000 0.000 0.177 278 N C 0.217 175.489 175.510 -0.397 0.000 1.066 278 N CA 0.244 53.039 53.050 -0.424 0.000 0.895 278 N CB 0.130 38.090 38.487 -0.878 0.000 0.988 278 N HN 0.337 nan 8.380 nan 0.000 0.457 279 I N 1.450 121.910 120.570 -0.184 0.000 2.474 279 I HA 0.232 4.402 4.170 -0.000 0.000 0.287 279 I C 0.332 176.397 176.117 -0.087 0.000 1.048 279 I CA -0.532 60.709 61.300 -0.098 0.000 1.383 279 I CB 0.594 38.588 38.000 -0.009 0.000 1.412 279 I HN -0.134 nan 8.210 nan 0.000 0.531 280 A N 7.814 130.586 122.820 -0.080 0.000 2.363 280 A HA 0.687 5.007 4.320 -0.000 0.000 0.296 280 A C -0.578 176.985 177.584 -0.035 0.000 1.237 280 A CA -0.500 51.504 52.037 -0.056 0.000 0.773 280 A CB 0.320 19.281 19.000 -0.065 0.000 1.153 280 A HN 0.506 nan 8.150 nan 0.000 0.473 281 I N 1.868 122.427 120.570 -0.019 0.000 2.395 281 I HA 0.495 4.664 4.170 -0.000 0.000 0.289 281 I C -0.126 175.982 176.117 -0.016 0.000 1.023 281 I CA -0.276 61.017 61.300 -0.012 0.000 1.350 281 I CB 1.530 39.548 38.000 0.030 0.000 1.409 281 I HN 0.244 nan 8.210 nan 0.000 0.507 282 V N 5.426 125.325 119.914 -0.025 0.000 2.655 282 V HA 0.870 4.989 4.120 -0.000 0.000 0.301 282 V C 0.285 176.356 176.094 -0.040 0.000 1.082 282 V CA 0.234 62.519 62.300 -0.024 0.000 0.899 282 V CB 1.140 32.956 31.823 -0.012 0.000 1.014 282 V HN 1.163 nan 8.190 nan 0.000 0.429 283 G N 4.732 113.505 108.800 -0.046 0.000 2.416 283 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.203 283 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.203 283 G C -0.133 174.712 174.900 -0.091 0.000 1.227 283 G CA -0.078 44.989 45.100 -0.056 0.000 1.041 283 G HN 0.683 nan 8.290 nan 0.000 0.546 284 N N 0.902 119.538 118.700 -0.107 0.000 3.254 284 N HA 0.353 5.093 4.740 -0.000 0.000 0.308 284 N C -0.307 175.071 175.510 -0.219 0.000 1.281 284 N CA 0.378 53.356 53.050 -0.119 0.000 1.212 284 N CB -0.169 38.273 38.487 -0.075 0.000 1.478 284 N HN 0.565 nan 8.380 nan 0.000 0.548 285 V N 1.816 121.590 119.914 -0.233 0.000 2.443 285 V HA 0.391 4.511 4.120 -0.000 0.000 0.293 285 V C 0.282 176.319 176.094 -0.094 0.000 1.021 285 V CA -0.899 61.218 62.300 -0.306 0.000 0.848 285 V CB 1.943 33.498 31.823 -0.447 0.000 0.998 285 V HN 0.218 nan 8.190 nan 0.000 0.424 286 R N 4.073 124.526 120.500 -0.078 0.000 2.514 286 R HA 0.594 4.934 4.340 -0.000 0.000 0.301 286 R C -0.651 175.496 176.300 -0.256 0.000 0.962 286 R CA -0.903 55.134 56.100 -0.105 0.000 0.882 286 R CB 1.587 31.837 30.300 -0.083 0.000 1.143 286 R HN 0.647 nan 8.270 nan 0.000 0.452 287 L N 3.077 124.063 121.223 -0.396 0.000 2.796 287 L HA 0.292 4.632 4.340 -0.000 0.000 0.235 287 L C -0.180 176.474 176.870 -0.361 0.000 1.344 287 L CA -0.562 53.851 54.840 -0.711 0.000 1.245 287 L CB 0.015 41.693 42.059 -0.635 0.000 1.556 287 L HN 0.144 nan 8.230 nan 0.000 0.423 288 V N 2.043 121.814 119.914 -0.238 0.000 2.611 288 V HA 0.037 4.157 4.120 -0.000 0.000 0.296 288 V C 1.653 177.673 176.094 -0.123 0.000 1.006 288 V CA 1.154 63.376 62.300 -0.130 0.000 1.194 288 V CB -0.448 31.334 31.823 -0.068 0.000 0.871 288 V HN 0.817 nan 8.190 nan 0.000 0.470 289 G N 5.222 113.961 108.800 -0.103 0.000 3.107 289 G HA2 0.341 4.301 3.960 -0.000 0.000 0.155 289 G HA3 0.341 4.301 3.960 -0.000 0.000 0.155 289 G C 0.066 174.922 174.900 -0.073 0.000 1.875 289 G CA 0.204 45.249 45.100 -0.091 0.000 1.004 289 G HN 0.797 nan 8.290 nan 0.000 0.480 290 E N -1.901 118.264 120.200 -0.059 0.000 2.390 290 E HA 0.527 4.877 4.350 -0.000 0.000 0.277 290 E C -0.828 175.755 176.600 -0.028 0.000 0.939 290 E CA -0.913 55.461 56.400 -0.043 0.000 0.769 290 E CB 2.252 31.918 29.700 -0.057 0.000 1.251 290 E HN 0.617 nan 8.360 nan 0.000 0.450 291 V N 0.000 119.904 119.914 -0.016 0.000 2.409 291 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 291 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 291 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 291 V HN 0.000 nan 8.190 nan 0.000 0.556