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 1ub5_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LVKPGGSLKL ScTASGITFS XRXYIMSWVR QIPEKRLEWV DATA SEQUENCE ASISSGGITY YPDSVAGRFT ISRDNVRNIL YLQMSSLRSE DTALYYcARG DATA SEQUENCE QGRPYWGQGT LVTVSSAKTT PPSVYPAAPG CGDTTGSSVT LGcLVKGYFP DATA SEQUENCE EPVTVTWNSG GXXSSVHTFP ALLQSGLYTM SSSVTVPSST WPSXTVTcSV DATA SEQUENCE AHPASSTTVD KKLE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.533 176.600 -0.111 0.000 1.382 1 E CA 0.000 56.360 56.400 -0.067 0.000 0.976 1 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 2 V N 1.170 120.998 119.914 -0.143 0.000 2.482 2 V HA 0.649 4.770 4.120 0.002 0.000 0.295 2 V C -0.852 175.072 176.094 -0.284 0.000 1.026 2 V CA -0.453 61.679 62.300 -0.281 0.000 0.856 2 V CB 1.201 32.767 31.823 -0.428 0.000 1.001 2 V HN 0.785 nan 8.190 nan 0.000 0.424 3 K N 4.874 125.119 120.400 -0.258 0.000 2.587 3 K HA 0.754 5.075 4.320 0.002 0.000 0.276 3 K C -2.137 174.397 176.600 -0.111 0.000 0.956 3 K CA -0.998 55.192 56.287 -0.163 0.000 0.857 3 K CB 2.229 34.682 32.500 -0.078 0.000 1.431 3 K HN 0.426 nan 8.250 nan 0.000 0.420 4 L N 1.948 123.151 121.223 -0.034 0.000 2.334 4 L HA 0.587 4.928 4.340 0.002 0.000 0.276 4 L C -1.178 175.730 176.870 0.064 0.000 1.014 4 L CA -1.399 53.466 54.840 0.042 0.000 0.815 4 L CB 1.685 43.793 42.059 0.082 0.000 1.268 4 L HN 0.586 nan 8.230 nan 0.000 0.428 5 L N 2.525 123.794 121.223 0.075 0.000 2.406 5 L HA 0.467 4.808 4.340 0.002 0.000 0.270 5 L C -0.666 176.263 176.870 0.097 0.000 0.982 5 L CA -0.179 54.707 54.840 0.077 0.000 0.843 5 L CB 1.557 43.648 42.059 0.053 0.000 1.225 5 L HN 0.462 nan 8.230 nan 0.000 0.412 6 E N 2.275 122.543 120.200 0.114 0.000 2.319 6 E HA 0.799 5.151 4.350 0.002 0.000 0.268 6 E C -0.502 176.182 176.600 0.140 0.000 1.050 6 E CA -0.227 56.277 56.400 0.172 0.000 0.878 6 E CB 1.413 31.250 29.700 0.229 0.000 1.066 6 E HN 0.683 nan 8.360 nan 0.000 0.406 7 S N -0.478 115.317 115.700 0.157 0.000 2.615 7 S HA 0.711 5.182 4.470 0.002 0.000 0.269 7 S C 0.508 175.149 174.600 0.068 0.000 1.161 7 S CA -0.447 57.808 58.200 0.092 0.000 0.817 7 S CB 1.479 64.725 63.200 0.077 0.000 1.131 7 S HN 0.994 nan 8.310 nan 0.000 0.467 8 G N -0.445 108.368 108.800 0.023 0.000 2.195 8 G HA2 0.064 4.026 3.960 0.002 0.000 0.224 8 G HA3 0.064 4.026 3.960 0.002 0.000 0.224 8 G C 0.673 175.536 174.900 -0.062 0.000 0.990 8 G CA 0.132 45.222 45.100 -0.018 0.000 0.639 8 G HN 1.570 nan 8.290 nan 0.000 0.514 9 G N -0.362 108.407 108.800 -0.051 0.000 2.634 9 G HA2 0.768 4.729 3.960 0.002 0.000 0.255 9 G HA3 0.768 4.729 3.960 0.002 0.000 0.255 9 G C 0.607 175.473 174.900 -0.055 0.000 1.205 9 G CA 0.914 45.971 45.100 -0.071 0.000 0.884 9 G HN 1.740 nan 8.290 nan 0.000 0.549 10 G N -1.462 107.305 108.800 -0.055 0.000 2.345 10 G HA2 0.400 4.362 3.960 0.002 0.000 0.285 10 G HA3 0.400 4.362 3.960 0.002 0.000 0.285 10 G C -1.677 173.204 174.900 -0.031 0.000 1.297 10 G CA -0.993 44.082 45.100 -0.042 0.000 0.875 10 G HN 0.692 nan 8.290 nan 0.000 0.506 11 L N 0.259 121.473 121.223 -0.015 0.000 2.349 11 L HA 0.685 5.026 4.340 0.002 0.000 0.275 11 L C 0.297 177.175 176.870 0.014 0.000 1.115 11 L CA -0.259 54.591 54.840 0.018 0.000 0.820 11 L CB 1.342 43.432 42.059 0.052 0.000 1.135 11 L HN 0.457 nan 8.230 nan 0.000 0.445 12 V N 3.035 122.964 119.914 0.025 0.000 2.888 12 V HA 0.455 4.577 4.120 0.002 0.000 0.309 12 V C -0.218 175.895 176.094 0.032 0.000 1.114 12 V CA -1.274 61.032 62.300 0.010 0.000 0.940 12 V CB 2.175 33.985 31.823 -0.021 0.000 1.021 12 V HN 0.509 nan 8.190 nan 0.000 0.426 13 K N 3.068 123.481 120.400 0.023 0.000 2.237 13 K HA 0.384 4.706 4.320 0.002 0.000 0.270 13 K C -2.577 174.037 176.600 0.024 0.000 1.015 13 K CA -2.010 54.293 56.287 0.027 0.000 0.949 13 K CB 0.785 33.295 32.500 0.017 0.000 0.976 13 K HN 0.335 nan 8.250 nan 0.000 0.472 14 P HA -0.057 nan 4.420 nan 0.000 0.264 14 P C 0.653 177.962 177.300 0.016 0.000 1.183 14 P CA 1.007 64.123 63.100 0.027 0.000 0.763 14 P CB 0.369 32.084 31.700 0.025 0.000 0.807 15 G N 1.722 110.532 108.800 0.018 0.000 2.199 15 G HA2 -0.176 3.785 3.960 0.002 0.000 0.254 15 G HA3 -0.176 3.785 3.960 0.002 0.000 0.254 15 G C 0.665 175.566 174.900 0.002 0.000 0.982 15 G CA -0.083 45.023 45.100 0.009 0.000 0.632 15 G HN 0.883 nan 8.290 nan 0.000 0.529 16 G N -0.215 108.585 108.800 -0.000 0.000 2.563 16 G HA2 0.717 4.679 3.960 0.002 0.000 0.283 16 G HA3 0.717 4.679 3.960 0.002 0.000 0.283 16 G C 0.349 175.232 174.900 -0.029 0.000 1.309 16 G CA 0.903 45.994 45.100 -0.015 0.000 1.022 16 G HN 1.677 nan 8.290 nan 0.000 0.501 17 S N -1.794 113.874 115.700 -0.052 0.000 2.634 17 S HA 0.800 5.272 4.470 0.002 0.000 0.296 17 S C -1.176 173.352 174.600 -0.120 0.000 1.104 17 S CA -0.747 57.401 58.200 -0.088 0.000 0.920 17 S CB 2.074 65.224 63.200 -0.083 0.000 1.111 17 S HN 1.095 nan 8.310 nan 0.000 0.493 18 L N 0.343 121.456 121.223 -0.184 0.000 2.612 18 L HA 0.641 4.982 4.340 0.002 0.000 0.256 18 L C -1.564 175.143 176.870 -0.270 0.000 0.949 18 L CA -0.351 54.365 54.840 -0.206 0.000 0.867 18 L CB 2.141 44.064 42.059 -0.226 0.000 1.417 18 L HN 0.981 nan 8.230 nan 0.000 0.414 19 K N 4.493 124.762 120.400 -0.218 0.000 2.450 19 K HA 0.670 4.992 4.320 0.002 0.000 0.257 19 K C -1.582 174.910 176.600 -0.180 0.000 0.953 19 K CA -0.570 55.586 56.287 -0.218 0.000 0.844 19 K CB 0.993 33.401 32.500 -0.152 0.000 1.103 19 K HN 0.698 nan 8.250 nan 0.000 0.429 20 L N 2.604 123.658 121.223 -0.282 0.000 2.360 20 L HA 0.470 4.811 4.340 0.002 0.000 0.271 20 L C 0.185 177.085 176.870 0.049 0.000 1.057 20 L CA -0.712 54.000 54.840 -0.213 0.000 0.803 20 L CB 1.697 43.425 42.059 -0.551 0.000 1.207 20 L HN 0.740 nan 8.230 nan 0.000 0.445 21 S N 0.227 116.059 115.700 0.220 0.000 2.599 21 S HA 0.680 5.151 4.470 0.002 0.000 0.287 21 S C -1.034 173.754 174.600 0.313 0.000 1.105 21 S CA -0.824 57.540 58.200 0.273 0.000 0.899 21 S CB 2.072 65.403 63.200 0.218 0.000 1.100 21 S HN 0.726 nan 8.310 nan 0.000 0.482 22 c N 2.637 121.337 118.600 0.167 0.000 2.642 22 c HA 0.858 5.429 4.570 0.002 0.000 0.344 22 c C -0.137 174.075 174.090 0.203 0.000 1.110 22 c CA 0.318 56.725 56.329 0.129 0.000 1.298 22 c CB 0.383 42.840 42.510 -0.089 0.000 1.827 22 c HN 1.249 nan 8.230 nan 0.000 0.467 23 T N 2.670 117.335 114.554 0.185 0.000 2.926 23 T HA 0.966 5.317 4.350 0.002 0.000 0.289 23 T C -0.369 174.377 174.700 0.077 0.000 1.054 23 T CA -0.153 62.026 62.100 0.133 0.000 1.015 23 T CB 1.902 70.791 68.868 0.035 0.000 1.167 23 T HN 1.981 nan 8.240 nan 0.000 0.526 24 A N 0.796 123.531 122.820 -0.142 0.000 2.610 24 A HA 0.809 5.131 4.320 0.002 0.000 0.291 24 A C -0.595 176.851 177.584 -0.230 0.000 1.086 24 A CA -0.732 51.195 52.037 -0.184 0.000 0.677 24 A CB 1.177 20.027 19.000 -0.251 0.000 1.278 24 A HN 1.691 nan 8.150 nan 0.000 0.414 25 S N -0.278 115.307 115.700 -0.191 0.000 2.519 25 S HA 0.662 5.134 4.470 0.002 0.000 0.309 25 S C 0.713 175.195 174.600 -0.197 0.000 1.100 25 S CA 0.315 58.413 58.200 -0.170 0.000 1.059 25 S CB 1.146 64.274 63.200 -0.119 0.000 1.008 25 S HN 2.788 nan 8.310 nan 0.000 0.478 26 G N 2.008 110.702 108.800 -0.177 0.000 2.199 26 G HA2 -0.199 3.762 3.960 0.002 0.000 0.254 26 G HA3 -0.199 3.762 3.960 0.002 0.000 0.254 26 G C -0.140 174.658 174.900 -0.171 0.000 0.982 26 G CA 0.159 45.160 45.100 -0.165 0.000 0.632 26 G HN 0.840 nan 8.290 nan 0.000 0.529 27 I N 1.415 121.859 120.570 -0.210 0.000 2.466 27 I HA 0.383 4.554 4.170 0.002 0.000 0.289 27 I C -0.342 175.686 176.117 -0.148 0.000 1.026 27 I CA -0.700 60.520 61.300 -0.133 0.000 1.078 27 I CB 2.321 40.212 38.000 -0.182 0.000 1.249 27 I HN -0.027 nan 8.210 nan 0.000 0.429 28 T N 6.378 120.991 114.554 0.099 0.000 2.910 28 T HA 0.324 4.675 4.350 0.002 0.000 0.323 28 T C 1.213 176.046 174.700 0.223 0.000 1.091 28 T CA -0.262 61.850 62.100 0.020 0.000 0.960 28 T CB 0.008 68.875 68.868 -0.002 0.000 1.024 28 T HN 0.346 nan 8.240 nan 0.000 0.509 29 F N 1.535 121.569 119.950 0.140 0.000 2.147 29 F HA -0.210 4.319 4.527 0.002 0.000 0.301 29 F C 2.317 178.183 175.800 0.111 0.000 1.084 29 F CA 0.175 58.270 58.000 0.158 0.000 1.268 29 F CB -0.255 38.786 39.000 0.069 0.000 1.009 29 F HN 0.497 nan 8.300 nan 0.000 0.486 35 I N 3.853 124.566 120.570 0.238 0.000 2.308 35 I HA 0.185 4.356 4.170 0.002 0.000 0.293 35 I C -0.591 175.598 176.117 0.120 0.000 1.078 35 I CA 0.028 61.411 61.300 0.139 0.000 1.292 35 I CB 0.174 38.214 38.000 0.067 0.000 1.423 35 I HN 0.268 nan 8.210 nan 0.000 0.493 36 M N 4.753 124.407 119.600 0.090 0.000 2.318 36 M HA 0.444 4.926 4.480 0.002 0.000 0.347 36 M C -0.089 176.215 176.300 0.007 0.000 1.175 36 M CA -0.117 55.170 55.300 -0.022 0.000 1.075 36 M CB 1.506 34.000 32.600 -0.176 0.000 1.614 36 M HN 0.383 nan 8.290 nan 0.000 0.456 37 S N 0.900 116.570 115.700 -0.049 0.000 2.661 37 S HA 0.718 5.189 4.470 0.002 0.000 0.285 37 S C -1.739 172.812 174.600 -0.081 0.000 1.138 37 S CA -0.774 57.480 58.200 0.089 0.000 0.855 37 S CB 1.722 65.064 63.200 0.237 0.000 1.136 37 S HN 0.659 nan 8.310 nan 0.000 0.484 38 W N 0.735 122.145 121.300 0.183 0.000 2.785 38 W HA 0.730 5.392 4.660 0.002 0.000 0.333 38 W C -0.971 175.667 176.519 0.198 0.000 1.062 38 W CA -0.411 57.045 57.345 0.185 0.000 1.233 38 W CB 1.551 31.120 29.460 0.181 0.000 1.413 38 W HN 0.412 nan 8.180 nan 0.000 0.489 39 V N 3.312 123.478 119.914 0.419 0.000 3.078 39 V HA 0.666 4.787 4.120 0.002 0.000 0.311 39 V C -0.530 175.684 176.094 0.199 0.000 1.138 39 V CA -1.421 61.040 62.300 0.270 0.000 1.007 39 V CB 2.375 34.299 31.823 0.168 0.000 1.045 39 V HN 0.563 nan 8.190 nan 0.000 0.432 40 R N 1.932 122.442 120.500 0.017 0.000 2.771 40 R HA 0.763 5.104 4.340 0.002 0.000 0.274 40 R C -1.264 174.995 176.300 -0.068 0.000 0.987 40 R CA -0.891 55.090 56.100 -0.197 0.000 0.908 40 R CB 2.350 32.177 30.300 -0.787 0.000 1.213 40 R HN 0.664 nan 8.270 nan 0.000 0.468 41 Q N 3.667 123.452 119.800 -0.025 0.000 2.357 41 Q HA 0.403 4.744 4.340 0.002 0.000 0.266 41 Q C -0.541 175.455 176.000 -0.007 0.000 1.021 41 Q CA -0.811 55.009 55.803 0.028 0.000 0.784 41 Q CB 1.230 30.064 28.738 0.160 0.000 1.243 41 Q HN 0.716 nan 8.270 nan 0.000 0.465 42 I N 0.696 121.261 120.570 -0.008 0.000 3.210 42 I HA 0.579 4.750 4.170 0.002 0.000 0.316 42 I C -1.853 174.277 176.117 0.022 0.000 1.067 42 I CA -2.741 58.564 61.300 0.008 0.000 1.047 42 I CB 0.694 38.700 38.000 0.011 0.000 1.352 42 I HN 0.418 nan 8.210 nan 0.000 0.565 43 P HA -0.260 nan 4.420 nan 0.000 0.218 43 P C 1.306 178.625 177.300 0.030 0.000 1.154 43 P CA 2.204 65.326 63.100 0.037 0.000 0.872 43 P CB -0.171 31.560 31.700 0.052 0.000 0.790 44 E N -0.014 120.201 120.200 0.026 0.000 2.219 44 E HA -0.279 4.072 4.350 0.002 0.000 0.198 44 E C 0.939 177.547 176.600 0.014 0.000 0.998 44 E CA 1.480 57.892 56.400 0.020 0.000 0.818 44 E CB -0.514 29.195 29.700 0.015 0.000 0.741 44 E HN -0.094 nan 8.360 nan 0.000 0.477 45 K N -0.190 120.218 120.400 0.012 0.000 3.467 45 K HA -0.162 4.159 4.320 0.002 0.000 0.309 45 K C -0.621 175.972 176.600 -0.012 0.000 1.350 45 K CA 1.144 57.435 56.287 0.006 0.000 0.934 45 K CB -1.573 30.933 32.500 0.009 0.000 1.312 45 K HN 0.361 nan 8.250 nan 0.000 0.461 46 R N 1.418 121.910 120.500 -0.012 0.000 2.265 46 R HA 0.259 4.600 4.340 0.002 0.000 0.328 46 R C -0.251 176.032 176.300 -0.028 0.000 0.969 46 R CA -0.819 55.266 56.100 -0.025 0.000 0.832 46 R CB 0.540 30.832 30.300 -0.013 0.000 1.139 46 R HN 0.010 nan 8.270 nan 0.000 0.457 47 L N 3.237 124.426 121.223 -0.057 0.000 2.593 47 L HA -0.033 4.308 4.340 0.002 0.000 0.287 47 L C 0.467 177.336 176.870 -0.003 0.000 1.243 47 L CA 1.383 56.190 54.840 -0.055 0.000 0.890 47 L CB 0.178 42.161 42.059 -0.127 0.000 1.134 47 L HN 0.774 nan 8.230 nan 0.000 0.502 48 E N 3.257 123.473 120.200 0.026 0.000 2.224 48 E HA 0.140 4.492 4.350 0.002 0.000 0.265 48 E C -1.265 175.432 176.600 0.162 0.000 0.878 48 E CA -0.829 55.620 56.400 0.080 0.000 0.759 48 E CB 1.221 30.944 29.700 0.039 0.000 1.164 48 E HN 0.460 nan 8.360 nan 0.000 0.414 49 W N 5.611 126.925 121.300 0.024 0.000 2.216 49 W HA 0.200 4.861 4.660 0.002 0.000 0.326 49 W C -0.453 176.141 176.519 0.124 0.000 1.319 49 W CA -0.100 57.283 57.345 0.065 0.000 1.213 49 W CB 0.982 30.470 29.460 0.045 0.000 1.171 49 W HN 0.387 nan 8.180 nan 0.000 0.557 50 V N 4.657 124.415 119.914 -0.260 0.000 2.908 50 V HA 0.498 4.619 4.120 0.002 0.000 0.240 50 V C 0.671 176.471 176.094 -0.491 0.000 1.117 50 V CA 0.880 63.044 62.300 -0.228 0.000 1.133 50 V CB -0.513 31.446 31.823 0.226 0.000 0.857 50 V HN 0.769 nan 8.190 nan 0.000 0.478 51 A N -1.049 121.467 122.820 -0.506 0.000 2.583 51 A HA 0.742 5.064 4.320 0.002 0.000 0.292 51 A C -0.978 176.742 177.584 0.226 0.000 1.045 51 A CA -0.238 51.634 52.037 -0.275 0.000 0.672 51 A CB 1.404 20.459 19.000 0.090 0.000 1.283 51 A HN 0.058 nan 8.150 nan 0.000 0.419 52 S N -0.190 115.688 115.700 0.296 0.000 2.564 52 S HA 0.808 5.280 4.470 0.002 0.000 0.274 52 S C -1.227 173.546 174.600 0.288 0.000 1.124 52 S CA -0.396 58.036 58.200 0.387 0.000 0.869 52 S CB 1.740 65.223 63.200 0.472 0.000 1.105 52 S HN 1.196 nan 8.310 nan 0.000 0.472 53 I N 2.492 123.207 120.570 0.243 0.000 2.548 53 I HA 0.432 4.603 4.170 0.002 0.000 0.287 53 I C 0.123 176.367 176.117 0.211 0.000 1.103 53 I CA -0.273 61.159 61.300 0.219 0.000 1.049 53 I CB 1.630 39.721 38.000 0.151 0.000 1.232 53 I HN 0.823 nan 8.210 nan 0.000 0.429 54 S N 3.880 119.737 115.700 0.261 0.000 2.626 54 S HA 0.146 4.618 4.470 0.002 0.000 0.257 54 S C 1.336 176.018 174.600 0.138 0.000 1.288 54 S CA 0.125 58.443 58.200 0.198 0.000 0.980 54 S CB 1.356 64.699 63.200 0.239 0.000 0.975 54 S HN 0.787 nan 8.310 nan 0.000 0.577 55 S N -0.051 115.711 115.700 0.103 0.000 2.402 55 S HA 0.028 4.499 4.470 0.002 0.000 0.229 55 S C 1.866 176.506 174.600 0.066 0.000 1.021 55 S CA 0.691 58.931 58.200 0.068 0.000 0.974 55 S CB -1.418 61.795 63.200 0.022 0.000 0.800 55 S HN 1.085 nan 8.310 nan 0.000 0.484 56 G N 0.549 109.395 108.800 0.076 0.000 2.679 56 G HA2 0.373 4.335 3.960 0.002 0.000 0.212 56 G HA3 0.373 4.335 3.960 0.002 0.000 0.212 56 G C 1.125 176.066 174.900 0.068 0.000 1.137 56 G CA 0.167 45.307 45.100 0.066 0.000 0.787 56 G HN 1.423 nan 8.290 nan 0.000 0.534 57 G N -0.463 108.389 108.800 0.086 0.000 2.175 57 G HA2 -0.244 3.717 3.960 0.002 0.000 0.244 57 G HA3 -0.244 3.717 3.960 0.002 0.000 0.244 57 G C 0.335 175.271 174.900 0.060 0.000 0.982 57 G CA -0.003 45.144 45.100 0.080 0.000 0.641 57 G HN 0.288 nan 8.290 nan 0.000 0.527 58 I N 2.743 123.346 120.570 0.054 0.000 2.556 58 I HA 0.302 4.474 4.170 0.002 0.000 0.284 58 I C 1.323 177.360 176.117 -0.133 0.000 1.114 58 I CA 0.571 61.835 61.300 -0.060 0.000 1.418 58 I CB 0.139 38.097 38.000 -0.070 0.000 1.394 58 I HN 0.353 nan 8.210 nan 0.000 0.552 59 T N 4.171 118.568 114.554 -0.263 0.000 2.902 59 T HA 0.678 5.029 4.350 0.002 0.000 0.283 59 T C -0.803 173.542 174.700 -0.591 0.000 1.009 59 T CA -0.616 61.318 62.100 -0.277 0.000 1.051 59 T CB 1.382 70.183 68.868 -0.112 0.000 0.999 59 T HN 0.297 nan 8.240 nan 0.000 0.474 60 Y N 0.100 120.225 120.300 -0.291 0.000 2.457 60 Y HA 0.641 5.192 4.550 0.002 0.000 0.343 60 Y C -1.038 174.632 175.900 -0.384 0.000 0.994 60 Y CA -1.291 56.774 58.100 -0.059 0.000 1.031 60 Y CB 1.944 40.579 38.460 0.291 0.000 1.246 60 Y HN 0.721 nan 8.280 nan 0.000 0.449 61 Y N 1.987 122.408 120.300 0.202 0.000 2.544 61 Y HA 0.588 5.139 4.550 0.002 0.000 0.342 61 Y C -2.565 173.236 175.900 -0.165 0.000 1.062 61 Y CA -2.393 55.582 58.100 -0.208 0.000 1.023 61 Y CB 1.974 40.366 38.460 -0.113 0.000 1.308 61 Y HN 0.349 nan 8.280 nan 0.000 0.457 62 P HA 0.202 nan 4.420 nan 0.000 0.281 62 P C -0.341 176.965 177.300 0.010 0.000 1.264 62 P CA -0.289 62.832 63.100 0.035 0.000 0.824 62 P CB 1.575 33.271 31.700 -0.007 0.000 1.092 63 D N -0.105 120.318 120.400 0.038 0.000 2.149 63 D HA -0.149 4.492 4.640 0.002 0.000 0.198 63 D C 1.976 178.231 176.300 -0.073 0.000 0.990 63 D CA 1.844 55.840 54.000 -0.007 0.000 0.839 63 D CB -0.639 40.169 40.800 0.013 0.000 0.948 63 D HN 0.445 nan 8.370 nan 0.000 0.460 64 S N 0.082 115.733 115.700 -0.081 0.000 2.407 64 S HA -0.190 4.281 4.470 0.002 0.000 0.235 64 S C 1.934 176.374 174.600 -0.267 0.000 1.036 64 S CA 1.753 59.872 58.200 -0.134 0.000 1.013 64 S CB -0.465 62.672 63.200 -0.104 0.000 0.820 64 S HN 0.290 nan 8.310 nan 0.000 0.476 65 V N -3.131 116.580 119.914 -0.339 0.000 3.451 65 V HA 0.701 4.823 4.120 0.002 0.000 0.288 65 V C 0.673 176.501 176.094 -0.444 0.000 1.502 65 V CA -0.309 61.623 62.300 -0.614 0.000 1.026 65 V CB -0.639 30.603 31.823 -0.968 0.000 0.840 65 V HN 0.574 nan 8.190 nan 0.000 0.437 66 A N 1.226 123.882 122.820 -0.275 0.000 2.566 66 A HA 0.464 4.785 4.320 0.002 0.000 0.245 66 A C 1.751 179.184 177.584 -0.252 0.000 1.056 66 A CA 1.237 53.119 52.037 -0.258 0.000 0.757 66 A CB -0.849 18.092 19.000 -0.098 0.000 0.979 66 A HN 2.129 nan 8.150 nan 0.000 0.508 67 G N 2.366 110.987 108.800 -0.299 0.000 2.268 67 G HA2 -0.293 3.669 3.960 0.002 0.000 0.240 67 G HA3 -0.293 3.669 3.960 0.002 0.000 0.240 67 G C 1.119 175.927 174.900 -0.154 0.000 1.010 67 G CA 0.762 45.747 45.100 -0.192 0.000 0.618 67 G HN 0.807 nan 8.290 nan 0.000 0.516 68 R N -0.786 119.617 120.500 -0.162 0.000 2.221 68 R HA 0.419 4.761 4.340 0.002 0.000 0.195 68 R C 0.605 177.045 176.300 0.234 0.000 0.956 68 R CA 0.067 56.160 56.100 -0.011 0.000 1.064 68 R CB 0.365 30.636 30.300 -0.048 0.000 1.049 68 R HN 0.372 nan 8.270 nan 0.000 0.534 69 F N 0.754 120.551 119.950 -0.255 0.000 2.450 69 F HA 0.373 4.901 4.527 0.002 0.000 0.332 69 F C 0.023 175.651 175.800 -0.288 0.000 1.093 69 F CA -0.942 56.924 58.000 -0.223 0.000 1.003 69 F CB 2.302 41.220 39.000 -0.138 0.000 1.151 69 F HN -0.231 nan 8.300 nan 0.000 0.474 70 T N 4.153 118.740 114.554 0.057 0.000 2.881 70 T HA 0.354 4.705 4.350 0.002 0.000 0.291 70 T C -0.719 174.108 174.700 0.211 0.000 0.990 70 T CA -0.430 61.752 62.100 0.136 0.000 0.976 70 T CB 1.627 70.521 68.868 0.043 0.000 0.970 70 T HN 0.430 nan 8.240 nan 0.000 0.438 71 I N 3.723 124.529 120.570 0.394 0.000 2.385 71 I HA 0.676 4.847 4.170 0.002 0.000 0.294 71 I C -0.100 176.170 176.117 0.254 0.000 0.988 71 I CA 0.009 61.481 61.300 0.287 0.000 1.265 71 I CB 0.742 38.922 38.000 0.301 0.000 1.388 71 I HN 0.791 nan 8.210 nan 0.000 0.480 72 S N 7.132 122.996 115.700 0.272 0.000 2.607 72 S HA 0.662 5.134 4.470 0.002 0.000 0.273 72 S C -0.883 173.897 174.600 0.300 0.000 1.148 72 S CA -0.984 57.370 58.200 0.256 0.000 0.833 72 S CB 2.102 65.436 63.200 0.224 0.000 1.130 72 S HN 0.838 nan 8.310 nan 0.000 0.470 73 R N 0.311 120.962 120.500 0.251 0.000 2.621 73 R HA 0.457 4.798 4.340 0.002 0.000 0.284 73 R C -2.138 174.304 176.300 0.235 0.000 0.998 73 R CA -0.388 55.842 56.100 0.217 0.000 0.895 73 R CB 1.705 32.100 30.300 0.158 0.000 1.195 73 R HN 0.758 nan 8.270 nan 0.000 0.450 74 D N 3.075 123.618 120.400 0.237 0.000 2.467 74 D HA 0.150 4.791 4.640 0.002 0.000 0.220 74 D C -0.025 176.372 176.300 0.162 0.000 1.103 74 D CA -0.353 53.778 54.000 0.218 0.000 0.886 74 D CB 0.923 41.887 40.800 0.273 0.000 1.025 74 D HN 0.504 nan 8.370 nan 0.000 0.514 75 N N 2.430 121.211 118.700 0.135 0.000 2.205 75 N HA -0.121 4.620 4.740 0.002 0.000 0.186 75 N C 1.732 177.285 175.510 0.071 0.000 1.015 75 N CA 0.711 53.825 53.050 0.107 0.000 0.862 75 N CB 0.224 38.762 38.487 0.085 0.000 0.986 75 N HN 0.296 nan 8.380 nan 0.000 0.429 76 V N 1.004 120.959 119.914 0.068 0.000 2.255 76 V HA -0.101 4.020 4.120 0.002 0.000 0.243 76 V C 2.115 178.229 176.094 0.034 0.000 1.038 76 V CA 1.420 63.746 62.300 0.044 0.000 1.008 76 V CB -0.308 31.543 31.823 0.046 0.000 0.645 76 V HN 0.211 nan 8.190 nan 0.000 0.449 77 R N -0.041 120.490 120.500 0.053 0.000 2.299 77 R HA 0.063 4.404 4.340 0.002 0.000 0.197 77 R C 0.549 176.855 176.300 0.010 0.000 0.971 77 R CA 0.389 56.511 56.100 0.037 0.000 1.030 77 R CB -0.276 30.065 30.300 0.068 0.000 0.932 77 R HN 0.589 nan 8.270 nan 0.000 0.477 78 N N 0.777 119.491 118.700 0.024 0.000 2.699 78 N HA -0.169 4.572 4.740 0.002 0.000 0.257 78 N C -1.566 173.976 175.510 0.052 0.000 1.077 78 N CA 0.568 53.603 53.050 -0.025 0.000 0.702 78 N CB -0.863 37.495 38.487 -0.215 0.000 0.886 78 N HN 0.211 nan 8.380 nan 0.000 0.549 79 I N 0.830 121.514 120.570 0.189 0.000 2.582 79 I HA 0.378 4.549 4.170 0.002 0.000 0.292 79 I C -0.219 175.852 176.117 -0.076 0.000 1.066 79 I CA -0.803 60.537 61.300 0.067 0.000 1.053 79 I CB 1.947 39.814 38.000 -0.221 0.000 1.241 79 I HN 0.070 nan 8.210 nan 0.000 0.421 80 L N 6.154 127.282 121.223 -0.159 0.000 2.317 80 L HA 0.576 4.917 4.340 0.002 0.000 0.281 80 L C -1.460 175.347 176.870 -0.104 0.000 1.024 80 L CA -0.466 54.245 54.840 -0.215 0.000 0.810 80 L CB 1.602 43.354 42.059 -0.512 0.000 1.240 80 L HN 0.538 nan 8.230 nan 0.000 0.427 81 Y N 3.963 124.459 120.300 0.326 0.000 2.570 81 Y HA 0.501 5.053 4.550 0.002 0.000 0.345 81 Y C -0.366 175.577 175.900 0.072 0.000 1.014 81 Y CA -0.903 57.329 58.100 0.219 0.000 1.063 81 Y CB 2.311 40.821 38.460 0.082 0.000 1.272 81 Y HN 0.308 nan 8.280 nan 0.000 0.477 82 L N 3.248 124.364 121.223 -0.179 0.000 2.471 82 L HA 0.359 4.700 4.340 0.002 0.000 0.263 82 L C -1.386 175.194 176.870 -0.484 0.000 0.985 82 L CA -0.631 53.839 54.840 -0.618 0.000 0.868 82 L CB 1.466 42.538 42.059 -1.646 0.000 1.203 82 L HN 0.729 nan 8.230 nan 0.000 0.429 83 Q N 4.794 124.413 119.800 -0.302 0.000 2.314 83 Q HA 0.477 4.818 4.340 0.002 0.000 0.257 83 Q C -1.110 174.647 176.000 -0.404 0.000 0.975 83 Q CA 0.289 55.918 55.803 -0.291 0.000 0.933 83 Q CB 1.164 29.802 28.738 -0.167 0.000 1.195 83 Q HN 0.613 nan 8.270 nan 0.000 0.426 84 M N 2.104 121.390 119.600 -0.523 0.000 2.472 84 M HA 0.586 5.067 4.480 0.002 0.000 0.331 84 M C -0.548 175.619 176.300 -0.221 0.000 1.170 84 M CA -0.575 54.337 55.300 -0.647 0.000 1.009 84 M CB 2.204 34.192 32.600 -1.021 0.000 1.672 84 M HN 0.571 nan 8.290 nan 0.000 0.453 85 S N -0.167 115.536 115.700 0.005 0.000 2.618 85 S HA 0.425 4.896 4.470 0.002 0.000 0.277 85 S C -0.297 174.353 174.600 0.083 0.000 1.138 85 S CA -0.823 57.389 58.200 0.020 0.000 0.844 85 S CB 1.931 65.130 63.200 -0.000 0.000 1.127 85 S HN 0.784 nan 8.310 nan 0.000 0.474 86 S N 0.573 116.292 115.700 0.033 0.000 3.559 86 S HA -0.156 4.315 4.470 0.002 0.000 0.369 86 S C 0.178 174.814 174.600 0.059 0.000 0.987 86 S CA 0.172 58.390 58.200 0.030 0.000 1.187 86 S CB -1.633 61.574 63.200 0.012 0.000 0.914 86 S HN 0.536 nan 8.310 nan 0.000 0.480 87 L N 0.513 121.779 121.223 0.072 0.000 2.514 87 L HA 0.162 4.503 4.340 0.002 0.000 0.280 87 L C 0.968 177.880 176.870 0.070 0.000 1.223 87 L CA 0.661 55.561 54.840 0.101 0.000 0.864 87 L CB 0.290 42.385 42.059 0.060 0.000 1.118 87 L HN 0.297 nan 8.230 nan 0.000 0.494 88 R N 0.091 120.641 120.500 0.082 0.000 2.854 88 R HA 0.218 4.560 4.340 0.002 0.000 0.271 88 R C 1.082 177.426 176.300 0.074 0.000 0.996 88 R CA -0.074 56.060 56.100 0.057 0.000 0.961 88 R CB 1.755 32.073 30.300 0.031 0.000 1.182 88 R HN 0.693 nan 8.270 nan 0.000 0.479 89 S N 0.504 116.241 115.700 0.062 0.000 2.400 89 S HA -0.254 4.217 4.470 0.002 0.000 0.232 89 S C 1.262 175.911 174.600 0.082 0.000 1.025 89 S CA 1.698 59.943 58.200 0.074 0.000 0.993 89 S CB -0.392 62.844 63.200 0.060 0.000 0.808 89 S HN 0.809 nan 8.310 nan 0.000 0.478 90 E N 1.135 121.375 120.200 0.066 0.000 2.409 90 E HA -0.131 4.220 4.350 0.002 0.000 0.198 90 E C 0.644 177.299 176.600 0.091 0.000 1.024 90 E CA 1.049 57.486 56.400 0.062 0.000 0.861 90 E CB -0.340 29.380 29.700 0.032 0.000 0.788 90 E HN 0.490 nan 8.360 nan 0.000 0.521 91 D N 1.227 121.709 120.400 0.137 0.000 2.349 91 D HA -0.006 4.636 4.640 0.002 0.000 0.215 91 D C 0.012 176.486 176.300 0.290 0.000 1.016 91 D CA 0.409 54.557 54.000 0.248 0.000 0.870 91 D CB 0.153 41.149 40.800 0.328 0.000 0.917 91 D HN 0.049 nan 8.370 nan 0.000 0.524 92 T N 1.584 116.254 114.554 0.193 0.000 2.871 92 T HA 0.388 4.740 4.350 0.002 0.000 0.296 92 T C 0.283 175.081 174.700 0.163 0.000 0.998 92 T CA 0.198 62.407 62.100 0.182 0.000 1.162 92 T CB 0.724 69.674 68.868 0.136 0.000 0.947 92 T HN 0.193 nan 8.240 nan 0.000 0.536 93 A N 3.203 126.142 122.820 0.199 0.000 2.415 93 A HA 0.574 4.895 4.320 0.002 0.000 0.294 93 A C -1.988 175.660 177.584 0.106 0.000 1.019 93 A CA -0.907 51.171 52.037 0.068 0.000 0.603 93 A CB 0.494 19.420 19.000 -0.124 0.000 1.382 93 A HN 0.653 nan 8.150 nan 0.000 0.483 94 L N 0.953 122.165 121.223 -0.018 0.000 2.264 94 L HA 0.707 5.048 4.340 0.002 0.000 0.289 94 L C -1.525 175.264 176.870 -0.136 0.000 1.044 94 L CA -0.165 54.648 54.840 -0.046 0.000 0.807 94 L CB 0.293 42.282 42.059 -0.116 0.000 1.192 94 L HN 0.525 nan 8.230 nan 0.000 0.425 95 Y N 4.863 125.108 120.300 -0.092 0.000 2.320 95 Y HA 0.462 5.013 4.550 0.002 0.000 0.334 95 Y C -0.700 175.235 175.900 0.058 0.000 1.055 95 Y CA -0.049 58.101 58.100 0.084 0.000 1.143 95 Y CB 0.932 39.480 38.460 0.146 0.000 1.193 95 Y HN 0.449 nan 8.280 nan 0.000 0.477 96 Y N 1.339 121.850 120.300 0.353 0.000 2.409 96 Y HA 0.473 5.025 4.550 0.002 0.000 0.339 96 Y C -0.037 175.878 175.900 0.024 0.000 1.033 96 Y CA -0.984 57.234 58.100 0.196 0.000 1.094 96 Y CB 1.529 40.026 38.460 0.062 0.000 1.210 96 Y HN 0.629 nan 8.280 nan 0.000 0.456 97 c N 2.983 121.516 118.600 -0.112 0.000 2.341 97 c HA 0.948 5.519 4.570 0.002 0.000 0.338 97 c C -0.311 173.663 174.090 -0.194 0.000 1.257 97 c CA -0.219 55.693 56.329 -0.694 0.000 1.883 97 c CB -1.052 40.996 42.510 -0.769 0.000 2.334 97 c HN 0.882 nan 8.230 nan 0.000 0.524 98 A N 5.728 128.415 122.820 -0.223 0.000 2.547 98 A HA 0.748 5.070 4.320 0.002 0.000 0.297 98 A C -0.839 176.725 177.584 -0.033 0.000 1.056 98 A CA -0.487 51.553 52.037 0.004 0.000 0.688 98 A CB 1.173 20.247 19.000 0.124 0.000 1.282 98 A HN 0.794 nan 8.150 nan 0.000 0.400 99 R N 2.110 122.626 120.500 0.027 0.000 2.471 99 R HA 0.311 4.652 4.340 0.002 0.000 0.292 99 R C 0.956 177.256 176.300 -0.000 0.000 1.192 99 R CA 0.275 56.354 56.100 -0.035 0.000 1.257 99 R CB 0.216 30.452 30.300 -0.107 0.000 1.130 99 R HN 1.007 nan 8.270 nan 0.000 0.558 100 G N 2.141 110.949 108.800 0.015 0.000 2.484 100 G HA2 -0.152 3.809 3.960 0.002 0.000 0.218 100 G HA3 -0.152 3.809 3.960 0.002 0.000 0.218 100 G C 0.373 175.269 174.900 -0.006 0.000 1.130 100 G CA 0.046 45.159 45.100 0.021 0.000 0.784 100 G HN 0.518 nan 8.290 nan 0.000 0.543 101 Q N -0.428 119.367 119.800 -0.008 0.000 2.392 101 Q HA 0.414 4.755 4.340 0.002 0.000 0.262 101 Q C 1.379 177.372 176.000 -0.012 0.000 1.003 101 Q CA 0.340 56.148 55.803 0.007 0.000 0.888 101 Q CB 0.994 29.778 28.738 0.076 0.000 1.260 101 Q HN 0.302 nan 8.270 nan 0.000 0.435 102 G N 1.996 110.792 108.800 -0.007 0.000 2.677 102 G HA2 -0.369 3.592 3.960 0.002 0.000 0.321 102 G HA3 -0.369 3.592 3.960 0.002 0.000 0.321 102 G C -0.057 174.807 174.900 -0.061 0.000 1.181 102 G CA 0.295 45.383 45.100 -0.019 0.000 0.965 102 G HN 0.599 nan 8.290 nan 0.000 0.548 103 R N 2.565 123.005 120.500 -0.101 0.000 2.204 103 R HA 0.460 4.802 4.340 0.002 0.000 0.341 103 R C -2.551 173.574 176.300 -0.292 0.000 1.035 103 R CA -1.730 54.243 56.100 -0.210 0.000 0.887 103 R CB 0.731 30.870 30.300 -0.268 0.000 1.114 103 R HN 0.245 nan 8.270 nan 0.000 0.473 104 P HA 0.050 nan 4.420 nan 0.000 0.268 104 P C -1.348 175.706 177.300 -0.410 0.000 1.204 104 P CA 0.286 63.306 63.100 -0.133 0.000 0.768 104 P CB 0.245 32.017 31.700 0.120 0.000 0.842 105 Y N 2.286 122.484 120.300 -0.169 0.000 2.462 105 Y HA 0.619 5.171 4.550 0.002 0.000 0.346 105 Y C -0.319 175.534 175.900 -0.078 0.000 0.976 105 Y CA 0.130 58.045 58.100 -0.309 0.000 1.044 105 Y CB 1.507 39.835 38.460 -0.220 0.000 1.230 105 Y HN 0.530 nan 8.280 nan 0.000 0.455 106 W N 0.982 122.357 121.300 0.123 0.000 3.075 106 W HA 0.848 5.509 4.660 0.002 0.000 0.334 106 W C -0.544 176.050 176.519 0.124 0.000 1.243 106 W CA -1.819 55.566 57.345 0.066 0.000 1.170 106 W CB 0.402 29.843 29.460 -0.031 0.000 1.452 106 W HN 0.749 nan 8.180 nan 0.000 0.572 107 G N 0.255 109.332 108.800 0.462 0.000 2.510 107 G HA2 0.275 4.236 3.960 0.002 0.000 0.280 107 G HA3 0.275 4.236 3.960 0.002 0.000 0.280 107 G C 0.146 175.350 174.900 0.507 0.000 1.386 107 G CA -0.494 44.815 45.100 0.350 0.000 1.047 107 G HN 0.541 nan 8.290 nan 0.000 0.527 108 Q N -0.369 119.614 119.800 0.306 0.000 2.432 108 Q HA 0.194 4.536 4.340 0.002 0.000 0.205 108 Q C 1.248 177.326 176.000 0.130 0.000 0.945 108 Q CA 0.806 56.776 55.803 0.279 0.000 0.924 108 Q CB 0.134 28.964 28.738 0.152 0.000 1.016 108 Q HN 1.098 nan 8.270 nan 0.000 0.503 109 G N 0.649 109.442 108.800 -0.012 0.000 2.712 109 G HA2 -0.192 3.769 3.960 0.002 0.000 0.686 109 G HA3 -0.192 3.769 3.960 0.002 0.000 0.686 109 G C -0.738 174.081 174.900 -0.136 0.000 1.321 109 G CA -0.076 44.786 45.100 -0.397 0.000 0.813 109 G HN 0.123 nan 8.290 nan 0.000 0.599 110 T N 0.306 114.821 114.554 -0.065 0.000 2.881 110 T HA 0.564 4.915 4.350 0.002 0.000 0.290 110 T C -0.303 174.417 174.700 0.033 0.000 1.000 110 T CA -0.451 61.657 62.100 0.013 0.000 0.978 110 T CB 1.186 70.094 68.868 0.068 0.000 0.997 110 T HN 1.405 nan 8.240 nan 0.000 0.443 111 L N 6.350 127.581 121.223 0.013 0.000 2.319 111 L HA 0.661 5.002 4.340 0.002 0.000 0.280 111 L C -0.902 175.987 176.870 0.031 0.000 1.099 111 L CA 0.070 54.931 54.840 0.034 0.000 0.828 111 L CB 0.896 42.955 42.059 -0.000 0.000 1.150 111 L HN 0.459 nan 8.230 nan 0.000 0.442 112 V N 4.418 124.383 119.914 0.086 0.000 2.407 112 V HA 0.483 4.604 4.120 0.002 0.000 0.291 112 V C -0.170 175.966 176.094 0.069 0.000 1.018 112 V CA -0.487 61.826 62.300 0.022 0.000 0.842 112 V CB 1.684 33.449 31.823 -0.096 0.000 0.996 112 V HN 0.845 nan 8.190 nan 0.000 0.426 113 T N 4.525 119.099 114.554 0.033 0.000 2.791 113 T HA 0.499 4.851 4.350 0.002 0.000 0.288 113 T C -0.338 174.408 174.700 0.077 0.000 0.999 113 T CA -0.386 61.750 62.100 0.059 0.000 0.952 113 T CB 1.516 70.391 68.868 0.013 0.000 0.938 113 T HN 0.303 nan 8.240 nan 0.000 0.444 114 V N 4.408 124.384 119.914 0.102 0.000 2.328 114 V HA 0.759 4.880 4.120 0.002 0.000 0.278 114 V C 0.100 176.265 176.094 0.119 0.000 1.021 114 V CA -0.419 61.937 62.300 0.093 0.000 0.838 114 V CB 0.404 32.279 31.823 0.085 0.000 0.999 114 V HN 1.122 nan 8.190 nan 0.000 0.447 115 S N 2.456 118.229 115.700 0.121 0.000 2.636 115 S HA 0.357 4.828 4.470 0.002 0.000 0.266 115 S C 0.416 175.068 174.600 0.087 0.000 1.147 115 S CA 0.013 58.285 58.200 0.121 0.000 0.815 115 S CB 1.517 64.844 63.200 0.212 0.000 1.119 115 S HN 0.771 nan 8.310 nan 0.000 0.470 116 S N 0.295 116.020 115.700 0.041 0.000 2.492 116 S HA 0.521 4.992 4.470 0.002 0.000 0.218 116 S C 1.138 175.735 174.600 -0.004 0.000 1.016 116 S CA 0.249 58.459 58.200 0.016 0.000 0.916 116 S CB -0.691 62.505 63.200 -0.007 0.000 0.791 116 S HN 1.560 nan 8.310 nan 0.000 0.513 117 A N 2.211 124.997 122.820 -0.056 0.000 2.567 117 A HA 0.278 4.600 4.320 0.002 0.000 0.236 117 A C 0.213 177.783 177.584 -0.024 0.000 1.088 117 A CA 0.162 52.082 52.037 -0.195 0.000 0.776 117 A CB -0.009 18.582 19.000 -0.681 0.000 1.033 117 A HN 0.592 nan 8.150 nan 0.000 0.513 118 K N -0.015 120.356 120.400 -0.048 0.000 2.123 118 K HA 0.432 4.753 4.320 0.002 0.000 0.259 118 K C -0.152 176.614 176.600 0.277 0.000 0.960 118 K CA -0.332 56.014 56.287 0.098 0.000 0.872 118 K CB 1.523 34.049 32.500 0.043 0.000 1.079 118 K HN 0.618 nan 8.250 nan 0.000 0.440 119 T N 1.866 116.586 114.554 0.276 0.000 2.775 119 T HA 0.086 4.437 4.350 0.002 0.000 0.287 119 T C -0.532 174.324 174.700 0.261 0.000 0.909 119 T CA -0.161 62.126 62.100 0.311 0.000 1.081 119 T CB -0.431 68.529 68.868 0.155 0.000 0.891 119 T HN 0.446 nan 8.240 nan 0.000 0.544 120 T N 9.329 124.093 114.554 0.349 0.000 2.829 120 T HA 0.504 4.855 4.350 0.002 0.000 0.282 120 T C -2.435 172.481 174.700 0.360 0.000 0.990 120 T CA -1.187 61.079 62.100 0.277 0.000 1.028 120 T CB 1.624 70.620 68.868 0.213 0.000 0.951 120 T HN 0.504 nan 8.240 nan 0.000 0.460 121 P HA 0.265 nan 4.420 nan 0.000 0.274 121 P C -2.767 174.638 177.300 0.174 0.000 1.231 121 P CA -1.696 61.568 63.100 0.274 0.000 0.790 121 P CB -0.040 31.751 31.700 0.152 0.000 0.951 122 P HA 0.158 nan 4.420 nan 0.000 0.282 122 P C -0.610 176.644 177.300 -0.078 0.000 1.249 122 P CA -0.254 62.827 63.100 -0.031 0.000 0.806 122 P CB 0.739 32.249 31.700 -0.318 0.000 0.984 123 S N 1.123 116.757 115.700 -0.109 0.000 2.429 123 S HA 0.358 4.830 4.470 0.002 0.000 0.302 123 S C -0.013 174.286 174.600 -0.501 0.000 1.115 123 S CA -0.568 57.448 58.200 -0.307 0.000 1.095 123 S CB 0.606 63.626 63.200 -0.300 0.000 0.987 123 S HN 0.201 nan 8.310 nan 0.000 0.474 124 V N 4.891 124.499 119.914 -0.511 0.000 2.370 124 V HA 0.423 4.544 4.120 0.002 0.000 0.283 124 V C -1.297 174.540 176.094 -0.429 0.000 1.023 124 V CA -0.664 61.401 62.300 -0.390 0.000 0.857 124 V CB 0.429 32.122 31.823 -0.217 0.000 0.985 124 V HN 0.760 nan 8.190 nan 0.000 0.443 125 Y N 6.151 126.472 120.300 0.035 0.000 2.364 125 Y HA 0.538 5.088 4.550 0.001 0.000 0.340 125 Y C -2.083 173.856 175.900 0.064 0.000 0.975 125 Y CA -3.234 54.894 58.100 0.047 0.000 1.089 125 Y CB 1.782 40.274 38.460 0.054 0.000 1.192 125 Y HN 0.431 nan 8.280 nan 0.000 0.454 126 P HA 0.320 nan 4.420 nan 0.000 0.275 126 P C -1.016 176.404 177.300 0.199 0.000 1.228 126 P CA -0.290 62.922 63.100 0.187 0.000 0.786 126 P CB 1.454 33.247 31.700 0.155 0.000 0.927 127 A N 1.953 124.902 122.820 0.216 0.000 2.586 127 A HA 0.664 4.985 4.320 0.002 0.000 0.320 127 A C -0.259 177.439 177.584 0.191 0.000 1.281 127 A CA -0.533 51.615 52.037 0.186 0.000 0.775 127 A CB 0.155 19.265 19.000 0.185 0.000 1.122 127 A HN 0.645 nan 8.150 nan 0.000 0.470 128 A N 2.877 125.806 122.820 0.181 0.000 2.435 128 A HA 0.994 5.315 4.320 0.002 0.000 0.296 128 A C -2.739 174.936 177.584 0.151 0.000 1.147 128 A CA -1.586 50.577 52.037 0.211 0.000 0.775 128 A CB 0.674 19.868 19.000 0.324 0.000 1.340 128 A HN 0.587 nan 8.150 nan 0.000 0.427 129 P HA 0.391 nan 4.420 nan 0.000 0.276 129 P C 0.214 177.590 177.300 0.126 0.000 1.230 129 P CA 0.317 63.457 63.100 0.066 0.000 0.776 129 P CB 1.477 33.145 31.700 -0.053 0.000 0.888 130 G N 1.185 110.034 108.800 0.083 0.000 3.110 130 G HA2 0.155 4.116 3.960 0.002 0.000 0.207 130 G HA3 0.155 4.116 3.960 0.002 0.000 0.207 130 G C -0.694 174.244 174.900 0.065 0.000 1.841 130 G CA -0.184 44.967 45.100 0.084 0.000 0.751 130 G HN 0.594 nan 8.290 nan 0.000 0.771 131 C N 1.692 121.019 119.300 0.045 0.000 2.566 131 C HA 0.568 5.029 4.460 0.002 0.000 0.393 131 C C 1.203 176.208 174.990 0.026 0.000 1.309 131 C CA 0.399 59.438 59.018 0.035 0.000 1.801 131 C CB -0.651 27.105 27.740 0.027 0.000 2.493 131 C HN 1.369 nan 8.230 nan 0.000 0.575 132 G N 4.697 113.512 108.800 0.025 0.000 2.392 132 G HA2 -0.129 3.832 3.960 0.002 0.000 0.256 132 G HA3 -0.129 3.832 3.960 0.002 0.000 0.256 132 G C -0.920 173.984 174.900 0.006 0.000 0.920 132 G CA -0.073 45.036 45.100 0.015 0.000 1.316 132 G HN 0.799 nan 8.290 nan 0.000 0.416 133 D N -0.349 120.052 120.400 0.002 0.000 2.585 133 D HA 0.648 5.290 4.640 0.002 0.000 0.254 133 D C 0.784 177.064 176.300 -0.034 0.000 1.067 133 D CA -0.360 53.629 54.000 -0.019 0.000 1.090 133 D CB 0.731 41.514 40.800 -0.029 0.000 1.408 133 D HN 0.002 nan 8.370 nan 0.000 0.554 134 T N 0.333 114.852 114.554 -0.057 0.000 3.820 134 T HA 0.109 4.460 4.350 0.002 0.000 0.224 134 T C -0.045 174.600 174.700 -0.093 0.000 0.869 134 T CA -0.026 62.036 62.100 -0.064 0.000 0.932 134 T CB -0.927 67.901 68.868 -0.067 0.000 1.259 134 T HN 0.196 nan 8.240 nan 0.000 0.676 135 T N 2.983 117.491 114.554 -0.076 0.000 2.972 135 T HA 0.402 4.754 4.350 0.002 0.000 0.245 135 T C 0.940 175.605 174.700 -0.057 0.000 0.977 135 T CA -0.065 61.984 62.100 -0.085 0.000 1.266 135 T CB -0.270 68.596 68.868 -0.002 0.000 0.985 135 T HN 0.660 nan 8.240 nan 0.000 0.605 136 G N 1.070 109.815 108.800 -0.092 0.000 2.561 136 G HA2 0.479 4.441 3.960 0.002 0.000 0.310 136 G HA3 0.479 4.441 3.960 0.002 0.000 0.310 136 G C -0.590 174.268 174.900 -0.069 0.000 1.292 136 G CA -0.796 44.272 45.100 -0.054 0.000 0.811 136 G HN 0.343 nan 8.290 nan 0.000 0.482 137 S N -0.084 115.591 115.700 -0.042 0.000 2.702 137 S HA 0.351 4.822 4.470 0.002 0.000 0.314 137 S C 0.676 175.236 174.600 -0.065 0.000 1.244 137 S CA 1.308 59.483 58.200 -0.040 0.000 1.058 137 S CB -0.745 62.440 63.200 -0.025 0.000 0.783 137 S HN 1.976 nan 8.310 nan 0.000 0.503 138 S N 1.436 117.092 115.700 -0.073 0.000 3.232 138 S HA -0.128 4.344 4.470 0.002 0.000 0.706 138 S C -0.612 173.903 174.600 -0.143 0.000 0.765 138 S CA 0.348 58.493 58.200 -0.092 0.000 1.402 138 S CB -1.242 61.919 63.200 -0.065 0.000 1.062 138 S HN 1.283 nan 8.310 nan 0.000 0.744 139 V N 4.841 124.632 119.914 -0.205 0.000 2.680 139 V HA 0.764 4.886 4.120 0.002 0.000 0.309 139 V C 0.219 176.171 176.094 -0.237 0.000 1.052 139 V CA -0.256 61.866 62.300 -0.297 0.000 0.908 139 V CB 2.351 33.822 31.823 -0.588 0.000 1.001 139 V HN 0.837 nan 8.190 nan 0.000 0.431 140 T N 8.416 122.859 114.554 -0.186 0.000 2.738 140 T HA 0.547 4.898 4.350 0.002 0.000 0.298 140 T C -0.196 174.447 174.700 -0.095 0.000 0.962 140 T CA -0.006 62.023 62.100 -0.118 0.000 0.972 140 T CB 0.248 69.083 68.868 -0.056 0.000 0.928 140 T HN 0.506 nan 8.240 nan 0.000 0.474 141 L N 2.200 123.367 121.223 -0.092 0.000 2.331 141 L HA 0.954 5.296 4.340 0.002 0.000 0.268 141 L C 0.759 177.665 176.870 0.060 0.000 1.015 141 L CA -0.862 53.991 54.840 0.023 0.000 0.807 141 L CB 1.867 43.981 42.059 0.091 0.000 1.293 141 L HN 0.782 nan 8.230 nan 0.000 0.451 142 G N -0.623 108.345 108.800 0.279 0.000 2.523 142 G HA2 0.492 4.453 3.960 0.002 0.000 0.291 142 G HA3 0.492 4.453 3.960 0.002 0.000 0.291 142 G C -2.272 172.912 174.900 0.472 0.000 1.450 142 G CA -0.359 44.994 45.100 0.421 0.000 0.790 142 G HN 0.578 nan 8.290 nan 0.000 0.496 143 c N 0.139 119.006 118.600 0.444 0.000 2.431 143 c HA 0.660 5.231 4.570 0.002 0.000 0.321 143 c C -0.269 173.947 174.090 0.209 0.000 1.202 143 c CA -0.633 55.843 56.329 0.244 0.000 1.398 143 c CB 0.529 43.076 42.510 0.062 0.000 2.047 143 c HN 0.829 nan 8.230 nan 0.000 0.465 144 L N 5.158 126.497 121.223 0.194 0.000 2.264 144 L HA 0.762 5.103 4.340 0.002 0.000 0.289 144 L C -0.618 176.333 176.870 0.136 0.000 1.044 144 L CA 0.310 55.271 54.840 0.202 0.000 0.807 144 L CB 0.982 43.196 42.059 0.258 0.000 1.192 144 L HN 0.513 nan 8.230 nan 0.000 0.425 145 V N 6.197 126.184 119.914 0.122 0.000 2.409 145 V HA 0.613 4.734 4.120 0.002 0.000 0.291 145 V C -0.190 176.034 176.094 0.216 0.000 1.020 145 V CA -0.632 61.701 62.300 0.055 0.000 0.848 145 V CB 1.198 32.980 31.823 -0.068 0.000 0.990 145 V HN 0.902 nan 8.190 nan 0.000 0.430 146 K N 2.374 122.896 120.400 0.205 0.000 2.495 146 K HA 0.792 5.113 4.320 0.002 0.000 0.268 146 K C 0.465 177.218 176.600 0.254 0.000 1.008 146 K CA -0.327 56.126 56.287 0.277 0.000 0.882 146 K CB 2.046 34.683 32.500 0.228 0.000 1.443 146 K HN 1.058 nan 8.250 nan 0.000 0.447 147 G N 0.422 109.330 108.800 0.179 0.000 2.160 147 G HA2 -0.283 3.678 3.960 0.002 0.000 0.251 147 G HA3 -0.283 3.678 3.960 0.002 0.000 0.251 147 G C -0.505 174.504 174.900 0.181 0.000 1.008 147 G CA 1.105 46.282 45.100 0.128 0.000 0.724 147 G HN 0.766 nan 8.290 nan 0.000 0.514 148 Y N -2.075 118.271 120.300 0.077 0.000 2.568 148 Y HA 0.884 5.436 4.550 0.002 0.000 0.327 148 Y C -0.411 175.670 175.900 0.302 0.000 1.163 148 Y CA -3.271 54.877 58.100 0.080 0.000 1.219 148 Y CB 1.338 39.663 38.460 -0.226 0.000 1.308 148 Y HN 0.559 nan 8.280 nan 0.000 0.503 149 F N 1.118 121.238 119.950 0.283 0.000 2.660 149 F HA 0.516 5.044 4.527 0.002 0.000 0.320 149 F C -3.125 172.923 175.800 0.413 0.000 1.099 149 F CA -2.005 56.172 58.000 0.294 0.000 1.061 149 F CB 1.562 40.634 39.000 0.121 0.000 1.300 149 F HN 0.378 nan 8.300 nan 0.000 0.479 150 P HA 0.131 nan 4.420 nan 0.000 0.282 150 P C 0.304 177.618 177.300 0.023 0.000 1.286 150 P CA 0.084 62.813 63.100 -0.619 0.000 0.777 150 P CB 0.547 31.974 31.700 -0.455 0.000 1.184 151 E N 0.723 120.802 120.200 -0.201 0.000 2.106 151 E HA -0.055 4.297 4.350 0.002 0.000 0.192 151 E C -1.085 175.544 176.600 0.050 0.000 0.984 151 E CA 0.387 56.563 56.400 -0.374 0.000 0.806 151 E CB -1.526 27.590 29.700 -0.972 0.000 0.750 151 E HN 0.378 nan 8.360 nan 0.000 0.458 152 P HA -0.086 nan 4.420 nan 0.000 0.253 152 P C -0.852 176.534 177.300 0.143 0.000 1.170 152 P CA 0.671 63.811 63.100 0.067 0.000 0.806 152 P CB 0.799 32.520 31.700 0.036 0.000 0.775 153 V N 4.098 124.031 119.914 0.031 0.000 2.932 153 V HA 0.466 4.587 4.120 0.002 0.000 0.307 153 V C -0.950 175.100 176.094 -0.073 0.000 1.147 153 V CA -0.250 61.999 62.300 -0.085 0.000 0.951 153 V CB 2.919 34.467 31.823 -0.458 0.000 1.031 153 V HN 0.461 nan 8.190 nan 0.000 0.426 154 T N 5.413 119.924 114.554 -0.072 0.000 2.812 154 T HA 0.601 4.953 4.350 0.002 0.000 0.282 154 T C -0.815 173.838 174.700 -0.079 0.000 0.990 154 T CA -0.371 61.698 62.100 -0.051 0.000 0.960 154 T CB 1.548 70.400 68.868 -0.026 0.000 0.948 154 T HN 0.551 nan 8.240 nan 0.000 0.438 155 V N 4.366 124.244 119.914 -0.059 0.000 2.370 155 V HA 0.646 4.767 4.120 0.002 0.000 0.283 155 V C 0.388 176.441 176.094 -0.069 0.000 1.023 155 V CA -0.745 61.493 62.300 -0.102 0.000 0.857 155 V CB 1.314 33.108 31.823 -0.049 0.000 0.985 155 V HN 1.097 nan 8.190 nan 0.000 0.443 156 T N 0.650 115.106 114.554 -0.164 0.000 2.861 156 T HA 0.595 4.946 4.350 0.002 0.000 0.287 156 T C -1.268 173.324 174.700 -0.179 0.000 1.003 156 T CA -0.597 61.463 62.100 -0.066 0.000 0.977 156 T CB 1.205 70.051 68.868 -0.036 0.000 0.996 156 T HN 0.460 nan 8.240 nan 0.000 0.448 157 W N 2.669 123.965 121.300 -0.007 0.000 2.282 157 W HA 0.457 5.119 4.660 0.003 0.000 0.322 157 W C 0.567 177.087 176.519 0.002 0.000 1.011 157 W CA -0.738 56.608 57.345 0.002 0.000 1.392 157 W CB 0.174 29.636 29.460 0.005 0.000 1.215 157 W HN 0.792 nan 8.180 nan 0.000 0.394 158 N N 1.761 120.547 118.700 0.143 0.000 2.650 158 N HA -0.341 4.400 4.740 0.002 0.000 0.249 158 N C 0.966 176.524 175.510 0.080 0.000 1.155 158 N CA 1.848 54.957 53.050 0.098 0.000 0.747 158 N CB -1.230 37.331 38.487 0.123 0.000 1.132 158 N HN 0.563 nan 8.380 nan 0.000 0.564 159 S N -3.211 112.539 115.700 0.082 0.000 1.906 159 S HA -0.224 4.248 4.470 0.002 0.000 0.229 159 S C 1.017 175.657 174.600 0.067 0.000 1.003 159 S CA 1.787 60.023 58.200 0.061 0.000 1.559 159 S CB -1.377 61.844 63.200 0.035 0.000 2.023 159 S HN 0.857 nan 8.310 nan 0.000 0.555 160 G N 2.041 110.884 108.800 0.071 0.000 3.636 160 G HA2 0.534 4.495 3.960 0.002 0.000 0.260 160 G HA3 0.534 4.495 3.960 0.002 0.000 0.260 160 G C 0.151 175.085 174.900 0.056 0.000 1.014 160 G CA 0.408 45.540 45.100 0.053 0.000 1.797 160 G HN 0.773 nan 8.290 nan 0.000 0.637 165 S N 2.285 117.863 115.700 -0.204 0.000 2.537 165 S HA 0.475 4.946 4.470 0.002 0.000 0.246 165 S C 0.223 174.556 174.600 -0.446 0.000 1.036 165 S CA 0.176 58.203 58.200 -0.287 0.000 1.041 165 S CB -0.273 62.805 63.200 -0.204 0.000 0.799 165 S HN 0.743 nan 8.310 nan 0.000 0.456 166 V N 0.667 120.323 119.914 -0.430 0.000 2.686 166 V HA 0.631 4.753 4.120 0.002 0.000 0.295 166 V C -0.667 175.108 176.094 -0.531 0.000 1.057 166 V CA -0.399 61.643 62.300 -0.430 0.000 1.012 166 V CB 1.039 32.732 31.823 -0.217 0.000 1.006 166 V HN 0.430 nan 8.190 nan 0.000 0.477 167 H N 2.263 121.204 119.070 -0.215 0.000 3.036 167 H HA 0.416 4.973 4.556 0.002 0.000 0.295 167 H C -0.584 174.401 175.328 -0.572 0.000 1.124 167 H CA -0.354 55.451 56.048 -0.405 0.000 1.507 167 H CB 1.494 30.996 29.762 -0.433 0.000 1.591 167 H HN 0.817 nan 8.280 nan 0.000 0.510 168 T N 4.745 119.124 114.554 -0.292 0.000 2.733 168 T HA 0.275 4.626 4.350 0.002 0.000 0.294 168 T C 0.403 174.933 174.700 -0.284 0.000 0.956 168 T CA -0.394 61.602 62.100 -0.173 0.000 0.987 168 T CB -0.096 68.773 68.868 0.001 0.000 0.920 168 T HN 0.141 nan 8.240 nan 0.000 0.470 169 F N 3.709 123.731 119.950 0.119 0.000 2.389 169 F HA 0.380 4.909 4.527 0.002 0.000 0.337 169 F C -1.672 174.181 175.800 0.088 0.000 1.112 169 F CA -2.682 55.374 58.000 0.092 0.000 1.192 169 F CB -0.227 38.823 39.000 0.082 0.000 1.185 169 F HN 0.329 nan 8.300 nan 0.000 0.552 170 P HA 0.072 nan 4.420 nan 0.000 0.264 170 P C -0.762 176.645 177.300 0.178 0.000 1.183 170 P CA -0.041 63.155 63.100 0.159 0.000 0.763 170 P CB 0.352 32.132 31.700 0.134 0.000 0.807 171 A N 4.016 126.924 122.820 0.147 0.000 2.445 171 A HA 0.389 4.710 4.320 0.002 0.000 0.242 171 A C -0.266 177.435 177.584 0.195 0.000 1.075 171 A CA -0.030 52.116 52.037 0.183 0.000 0.777 171 A CB -0.211 18.874 19.000 0.142 0.000 1.013 171 A HN 0.534 nan 8.150 nan 0.000 0.493 172 L N 1.920 123.281 121.223 0.230 0.000 2.365 172 L HA 0.369 4.710 4.340 0.002 0.000 0.273 172 L C -0.637 176.358 176.870 0.208 0.000 1.000 172 L CA -0.988 53.974 54.840 0.205 0.000 0.819 172 L CB 1.738 43.871 42.059 0.123 0.000 1.284 172 L HN 0.654 nan 8.230 nan 0.000 0.418 173 L N 3.262 124.575 121.223 0.150 0.000 2.367 173 L HA 0.268 4.610 4.340 0.002 0.000 0.275 173 L C -0.249 176.556 176.870 -0.109 0.000 1.129 173 L CA 0.664 55.413 54.840 -0.150 0.000 0.839 173 L CB 0.835 42.769 42.059 -0.209 0.000 1.133 173 L HN 0.664 nan 8.230 nan 0.000 0.453 174 Q N 3.095 122.799 119.800 -0.159 0.000 2.337 174 Q HA 0.321 4.663 4.340 0.002 0.000 0.260 174 Q C -0.154 175.776 176.000 -0.117 0.000 0.982 174 Q CA -0.185 55.562 55.803 -0.094 0.000 0.734 174 Q CB 1.041 29.754 28.738 -0.041 0.000 1.272 174 Q HN 0.824 nan 8.270 nan 0.000 0.461 175 S N 2.678 118.314 115.700 -0.106 0.000 3.521 175 S HA -0.253 4.218 4.470 0.002 0.000 0.328 175 S C 0.799 175.305 174.600 -0.157 0.000 1.165 175 S CA 1.263 59.399 58.200 -0.106 0.000 0.941 175 S CB -1.529 61.626 63.200 -0.075 0.000 0.951 175 S HN 1.358 nan 8.310 nan 0.000 0.539 176 G N -1.063 107.604 108.800 -0.221 0.000 2.195 176 G HA2 -0.230 3.732 3.960 0.002 0.000 0.224 176 G HA3 -0.230 3.732 3.960 0.002 0.000 0.224 176 G C -0.179 174.482 174.900 -0.398 0.000 0.990 176 G CA 0.081 44.990 45.100 -0.318 0.000 0.639 176 G HN 0.709 nan 8.290 nan 0.000 0.514 177 L N -0.133 120.897 121.223 -0.321 0.000 2.354 177 L HA 0.692 5.034 4.340 0.002 0.000 0.269 177 L C -0.082 176.557 176.870 -0.385 0.000 1.005 177 L CA -1.545 53.127 54.840 -0.280 0.000 0.819 177 L CB 1.451 43.436 42.059 -0.123 0.000 1.311 177 L HN 0.024 nan 8.230 nan 0.000 0.423 178 Y N 0.255 120.347 120.300 -0.347 0.000 2.307 178 Y HA 0.504 5.055 4.550 0.002 0.000 0.324 178 Y C 0.394 176.033 175.900 -0.435 0.000 1.238 178 Y CA -0.263 57.530 58.100 -0.512 0.000 1.280 178 Y CB 1.791 39.724 38.460 -0.879 0.000 1.248 178 Y HN 0.403 nan 8.280 nan 0.000 0.508 179 T N 4.404 119.018 114.554 0.100 0.000 2.952 179 T HA 0.686 5.037 4.350 0.002 0.000 0.305 179 T C -0.905 173.967 174.700 0.286 0.000 1.064 179 T CA -0.877 61.368 62.100 0.243 0.000 1.008 179 T CB 1.130 70.091 68.868 0.156 0.000 1.078 179 T HN 0.604 nan 8.240 nan 0.000 0.459 180 M N 0.370 120.164 119.600 0.324 0.000 2.603 180 M HA 0.826 5.308 4.480 0.002 0.000 0.275 180 M C -1.073 175.376 176.300 0.247 0.000 1.226 180 M CA -0.803 54.662 55.300 0.274 0.000 0.870 180 M CB 2.199 34.969 32.600 0.282 0.000 1.716 180 M HN 0.510 nan 8.290 nan 0.000 0.482 181 S N 0.390 116.264 115.700 0.290 0.000 2.634 181 S HA 0.906 5.377 4.470 0.002 0.000 0.296 181 S C -0.902 173.957 174.600 0.432 0.000 1.104 181 S CA -0.690 57.697 58.200 0.311 0.000 0.920 181 S CB 1.956 65.311 63.200 0.258 0.000 1.111 181 S HN 1.000 nan 8.310 nan 0.000 0.493 182 S N 0.841 116.787 115.700 0.410 0.000 2.619 182 S HA 0.705 5.176 4.470 0.002 0.000 0.280 182 S C -0.774 174.094 174.600 0.446 0.000 1.150 182 S CA -0.500 57.950 58.200 0.418 0.000 0.978 182 S CB 1.012 64.475 63.200 0.438 0.000 1.041 182 S HN 1.282 nan 8.310 nan 0.000 0.485 183 S N 3.088 118.971 115.700 0.304 0.000 2.578 183 S HA 0.883 5.355 4.470 0.002 0.000 0.301 183 S C -0.645 173.822 174.600 -0.221 0.000 1.091 183 S CA -0.702 57.576 58.200 0.130 0.000 1.032 183 S CB 1.616 64.971 63.200 0.259 0.000 1.064 183 S HN 0.993 nan 8.310 nan 0.000 0.508 184 V N 1.148 120.783 119.914 -0.466 0.000 3.007 184 V HA 0.799 4.920 4.120 0.002 0.000 0.311 184 V C -1.128 174.745 176.094 -0.367 0.000 1.120 184 V CA -0.201 61.701 62.300 -0.663 0.000 0.980 184 V CB 2.442 33.438 31.823 -1.378 0.000 1.033 184 V HN 1.157 nan 8.190 nan 0.000 0.429 185 T N 4.610 118.993 114.554 -0.285 0.000 2.848 185 T HA 0.758 5.109 4.350 0.002 0.000 0.285 185 T C -0.928 173.685 174.700 -0.145 0.000 0.995 185 T CA -0.334 61.660 62.100 -0.177 0.000 0.970 185 T CB 1.418 70.218 68.868 -0.113 0.000 0.976 185 T HN 1.287 nan 8.240 nan 0.000 0.441 186 V N 0.743 120.588 119.914 -0.115 0.000 3.120 186 V HA 0.804 4.925 4.120 0.002 0.000 0.303 186 V C -3.032 173.028 176.094 -0.056 0.000 1.238 186 V CA -2.900 59.363 62.300 -0.062 0.000 1.008 186 V CB 2.166 33.984 31.823 -0.008 0.000 1.064 186 V HN 0.617 nan 8.190 nan 0.000 0.434 187 P HA 0.142 nan 4.420 nan 0.000 0.271 187 P C 0.882 178.189 177.300 0.013 0.000 1.216 187 P CA 0.373 63.463 63.100 -0.016 0.000 0.771 187 P CB 1.723 33.423 31.700 -0.001 0.000 0.864 188 S N 2.639 118.334 115.700 -0.008 0.000 2.420 188 S HA -0.130 4.341 4.470 0.002 0.000 0.237 188 S C 1.600 176.271 174.600 0.119 0.000 1.023 188 S CA 1.557 59.784 58.200 0.046 0.000 0.991 188 S CB -0.700 62.504 63.200 0.006 0.000 0.792 188 S HN 0.510 nan 8.310 nan 0.000 0.488 189 S N -0.005 115.739 115.700 0.073 0.000 2.653 189 S HA 0.017 4.488 4.470 0.002 0.000 0.233 189 S C 1.222 175.873 174.600 0.085 0.000 0.970 189 S CA 1.052 59.295 58.200 0.071 0.000 0.947 189 S CB -0.104 63.122 63.200 0.043 0.000 0.771 189 S HN 0.626 nan 8.310 nan 0.000 0.538 190 T N -1.217 113.409 114.554 0.119 0.000 3.253 190 T HA 0.081 4.432 4.350 0.002 0.000 0.299 190 T C 0.609 175.427 174.700 0.196 0.000 0.927 190 T CA -0.448 61.724 62.100 0.120 0.000 0.926 190 T CB -0.246 68.673 68.868 0.084 0.000 1.183 190 T HN 0.475 nan 8.240 nan 0.000 0.557 191 W N 4.146 125.453 121.300 0.012 0.000 2.335 191 W HA 0.159 4.821 4.660 0.003 0.000 0.311 191 W C -1.626 174.909 176.519 0.027 0.000 1.213 191 W CA 0.929 58.286 57.345 0.019 0.000 1.274 191 W CB -0.950 28.520 29.460 0.018 0.000 1.148 191 W HN 0.239 nan 8.180 nan 0.000 0.498 192 P HA 0.136 nan 4.420 nan 0.000 0.225 192 P C -0.673 176.598 177.300 -0.048 0.000 1.768 192 P CA 0.574 63.602 63.100 -0.120 0.000 0.943 192 P CB 0.160 31.817 31.700 -0.071 0.000 1.936 196 V N 3.522 123.504 119.914 0.115 0.000 2.350 196 V HA 0.674 4.796 4.120 0.002 0.000 0.285 196 V C 0.085 176.325 176.094 0.243 0.000 1.014 196 V CA -0.447 61.998 62.300 0.240 0.000 0.831 196 V CB 1.700 33.729 31.823 0.343 0.000 1.000 196 V HN 0.932 nan 8.190 nan 0.000 0.433 197 T N 3.793 118.467 114.554 0.201 0.000 2.841 197 T HA 0.413 4.764 4.350 0.002 0.000 0.283 197 T C -0.213 174.366 174.700 -0.203 0.000 1.000 197 T CA -0.432 61.685 62.100 0.027 0.000 0.977 197 T CB 1.297 70.156 68.868 -0.015 0.000 0.979 197 T HN 0.916 nan 8.240 nan 0.000 0.446 198 c N 1.701 119.965 118.600 -0.560 0.000 2.303 198 c HA 0.855 5.427 4.570 0.002 0.000 0.326 198 c C 0.540 174.297 174.090 -0.555 0.000 1.285 198 c CA -0.903 54.763 56.329 -1.105 0.000 1.675 198 c CB 0.079 41.630 42.510 -1.598 0.000 2.289 198 c HN 0.755 nan 8.230 nan 0.000 0.512 199 S N 3.044 118.469 115.700 -0.459 0.000 2.448 199 S HA 0.597 5.068 4.470 0.002 0.000 0.320 199 S C -0.512 173.942 174.600 -0.243 0.000 1.071 199 S CA -0.347 57.694 58.200 -0.265 0.000 1.113 199 S CB 0.362 63.459 63.200 -0.172 0.000 0.972 199 S HN 0.812 nan 8.310 nan 0.000 0.465 200 V N 4.860 124.648 119.914 -0.209 0.000 2.364 200 V HA 0.705 4.826 4.120 0.002 0.000 0.272 200 V C 0.458 176.474 176.094 -0.130 0.000 1.036 200 V CA -0.619 61.570 62.300 -0.185 0.000 0.880 200 V CB 0.766 32.465 31.823 -0.205 0.000 0.991 200 V HN 0.964 nan 8.190 nan 0.000 0.460 201 A N 3.688 126.446 122.820 -0.103 0.000 2.318 201 A HA 0.659 4.980 4.320 0.002 0.000 0.324 201 A C -0.344 177.242 177.584 0.003 0.000 1.170 201 A CA -0.463 51.544 52.037 -0.049 0.000 0.810 201 A CB 0.492 19.467 19.000 -0.042 0.000 1.198 201 A HN 1.002 nan 8.150 nan 0.000 0.484 202 H N 5.295 124.304 119.070 -0.103 0.000 2.448 202 H HA 0.243 4.800 4.556 0.002 0.000 0.237 202 H C -2.025 173.276 175.328 -0.044 0.000 1.391 202 H CA -1.922 54.073 56.048 -0.089 0.000 1.477 202 H CB 1.456 31.157 29.762 -0.101 0.000 1.520 202 H HN 0.521 nan 8.280 nan 0.000 0.502 203 P HA -0.211 nan 4.420 nan 0.000 0.218 203 P C 1.403 178.564 177.300 -0.233 0.000 1.146 203 P CA 1.452 64.477 63.100 -0.125 0.000 0.820 203 P CB 0.234 31.895 31.700 -0.066 0.000 0.778 204 A N 0.867 123.432 122.820 -0.425 0.000 1.940 204 A HA -0.158 4.163 4.320 0.002 0.000 0.219 204 A C 2.180 179.532 177.584 -0.388 0.000 1.176 204 A CA 2.402 54.178 52.037 -0.435 0.000 0.631 204 A CB -1.218 17.478 19.000 -0.507 0.000 0.814 204 A HN 0.449 nan 8.150 nan 0.000 0.446 205 S N -2.598 112.796 115.700 -0.511 0.000 2.593 205 S HA 0.327 4.799 4.470 0.002 0.000 0.236 205 S C 0.494 175.032 174.600 -0.103 0.000 0.991 205 S CA 0.690 58.775 58.200 -0.192 0.000 0.963 205 S CB -0.134 63.043 63.200 -0.038 0.000 0.865 205 S HN 0.770 nan 8.310 nan 0.000 0.488 206 S N 0.870 116.495 115.700 -0.125 0.000 3.581 206 S HA -0.135 4.337 4.470 0.002 0.000 0.354 206 S C 0.100 174.678 174.600 -0.037 0.000 1.059 206 S CA 1.107 59.267 58.200 -0.066 0.000 1.060 206 S CB -2.291 60.881 63.200 -0.046 0.000 0.908 206 S HN 0.789 nan 8.310 nan 0.000 0.475 207 T N 1.871 116.410 114.554 -0.024 0.000 2.856 207 T HA 0.620 4.971 4.350 0.002 0.000 0.283 207 T C 0.000 174.700 174.700 -0.000 0.000 1.008 207 T CA -0.453 61.649 62.100 0.004 0.000 0.997 207 T CB 1.968 70.861 68.868 0.042 0.000 0.992 207 T HN 0.120 nan 8.240 nan 0.000 0.454 208 T N 2.234 116.776 114.554 -0.020 0.000 2.949 208 T HA 0.508 4.859 4.350 0.002 0.000 0.300 208 T C -0.733 173.934 174.700 -0.054 0.000 0.988 208 T CA -0.510 61.565 62.100 -0.041 0.000 0.993 208 T CB 1.135 69.979 68.868 -0.041 0.000 0.984 208 T HN 0.358 nan 8.240 nan 0.000 0.442 209 V N 3.772 123.639 119.914 -0.079 0.000 2.448 209 V HA 0.470 4.591 4.120 0.002 0.000 0.295 209 V C -0.689 175.337 176.094 -0.114 0.000 1.025 209 V CA -0.899 61.347 62.300 -0.089 0.000 0.859 209 V CB 1.851 33.612 31.823 -0.103 0.000 0.988 209 V HN 0.820 nan 8.190 nan 0.000 0.431 210 D N 3.982 124.324 120.400 -0.098 0.000 2.344 210 D HA 0.439 5.080 4.640 0.002 0.000 0.239 210 D C -0.465 175.778 176.300 -0.096 0.000 1.064 210 D CA -0.595 53.337 54.000 -0.112 0.000 0.829 210 D CB 2.561 43.310 40.800 -0.085 0.000 1.129 210 D HN 0.332 nan 8.370 nan 0.000 0.506 211 K N 1.693 122.021 120.400 -0.120 0.000 2.450 211 K HA 0.201 4.522 4.320 0.002 0.000 0.257 211 K C -0.714 175.855 176.600 -0.052 0.000 0.953 211 K CA -0.690 55.553 56.287 -0.073 0.000 0.844 211 K CB 1.188 33.647 32.500 -0.068 0.000 1.103 211 K HN 0.102 nan 8.250 nan 0.000 0.429 212 K N 5.771 126.161 120.400 -0.016 0.000 2.262 212 K HA 0.242 4.564 4.320 0.002 0.000 0.282 212 K C -0.569 176.057 176.600 0.043 0.000 1.066 212 K CA -0.465 55.828 56.287 0.011 0.000 0.901 212 K CB 0.379 32.877 32.500 -0.004 0.000 1.089 212 K HN 0.624 nan 8.250 nan 0.000 0.476 213 L N 5.672 126.957 121.223 0.103 0.000 2.597 213 L HA -0.007 4.334 4.340 0.002 0.000 0.271 213 L C 0.515 177.411 176.870 0.044 0.000 1.157 213 L CA 0.488 55.416 54.840 0.146 0.000 0.928 213 L CB -0.447 41.790 42.059 0.297 0.000 1.216 213 L HN 0.917 nan 8.230 nan 0.000 0.481 214 E N 0.000 120.217 120.200 0.029 0.000 2.725 214 E HA 0.000 4.351 4.350 0.002 0.000 0.291 214 E CA 0.000 56.370 56.400 -0.051 0.000 0.976 214 E CB 0.000 29.619 29.700 -0.135 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440