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 1jn6_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LARPGASVKL ScRTSGYSFT TYWMQWVRQR PGQGLEWIAA DATA SEQUENCE IYPGDDDARY TQKFKGKATL TADRSSSIVY LQLNSLTSED SAVYScSRGR DATA SEQUENCE SLYYTMDYWG QGTSVTVXXX TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVSWN TGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVP 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 0.000 176.520 176.600 -0.133 0.000 1.382 1 E CA 0.000 56.343 56.400 -0.096 0.000 0.976 1 E CB 0.000 29.663 29.700 -0.061 0.000 0.812 2 V N 4.019 123.798 119.914 -0.225 0.000 2.432 2 V HA 0.265 4.387 4.120 0.004 0.000 0.271 2 V C 0.076 175.997 176.094 -0.288 0.000 1.046 2 V CA 0.392 62.536 62.300 -0.260 0.000 0.945 2 V CB 1.039 32.527 31.823 -0.558 0.000 0.992 2 V HN 0.164 nan 8.190 nan 0.000 0.471 3 Q N 5.104 124.818 119.800 -0.143 0.000 2.320 3 Q HA 0.709 5.051 4.340 0.004 0.000 0.272 3 Q C -2.118 173.846 176.000 -0.061 0.000 1.023 3 Q CA -0.978 54.764 55.803 -0.102 0.000 0.855 3 Q CB 2.162 30.841 28.738 -0.099 0.000 1.367 3 Q HN 0.520 nan 8.270 nan 0.000 0.406 4 L N 2.128 123.341 121.223 -0.017 0.000 2.319 4 L HA 0.490 4.833 4.340 0.004 0.000 0.281 4 L C -0.610 176.240 176.870 -0.034 0.000 1.005 4 L CA -0.281 54.544 54.840 -0.025 0.000 0.828 4 L CB 2.026 44.082 42.059 -0.005 0.000 1.227 4 L HN 0.692 nan 8.230 nan 0.000 0.415 5 Q N 2.629 122.398 119.800 -0.051 0.000 2.316 5 Q HA 0.497 4.840 4.340 0.004 0.000 0.264 5 Q C -1.171 174.816 176.000 -0.022 0.000 0.987 5 Q CA -0.585 55.199 55.803 -0.031 0.000 0.852 5 Q CB 1.883 30.598 28.738 -0.038 0.000 1.287 5 Q HN 0.551 nan 8.270 nan 0.000 0.448 6 Q N 0.656 120.461 119.800 0.008 0.000 2.241 6 Q HA 0.434 4.777 4.340 0.004 0.000 0.262 6 Q C -0.394 175.644 176.000 0.063 0.000 1.014 6 Q CA -0.753 55.080 55.803 0.050 0.000 0.885 6 Q CB 1.870 30.655 28.738 0.078 0.000 1.311 6 Q HN 0.839 nan 8.270 nan 0.000 0.461 7 S N -0.413 115.345 115.700 0.096 0.000 2.606 7 S HA 0.378 4.851 4.470 0.004 0.000 0.257 7 S C 0.460 175.100 174.600 0.067 0.000 1.327 7 S CA -0.545 57.701 58.200 0.076 0.000 0.984 7 S CB 0.321 63.576 63.200 0.091 0.000 0.941 7 S HN 0.694 nan 8.310 nan 0.000 0.576 8 G N -0.656 108.171 108.800 0.045 0.000 2.562 8 G HA2 0.544 4.507 3.960 0.004 0.000 0.275 8 G HA3 0.544 4.507 3.960 0.004 0.000 0.275 8 G C 0.116 175.038 174.900 0.037 0.000 1.196 8 G CA -0.635 44.484 45.100 0.032 0.000 0.908 8 G HN 1.202 nan 8.290 nan 0.000 0.524 9 A N 0.097 122.933 122.820 0.027 0.000 2.587 9 A HA 0.364 4.687 4.320 0.004 0.000 0.235 9 A C 0.368 177.961 177.584 0.014 0.000 1.044 9 A CA 0.667 52.720 52.037 0.026 0.000 0.754 9 A CB 0.080 19.080 19.000 0.001 0.000 0.968 9 A HN 0.665 nan 8.150 nan 0.000 0.509 10 E N 0.468 120.686 120.200 0.030 0.000 2.244 10 E HA 0.601 4.953 4.350 0.004 0.000 0.266 10 E C -1.197 175.417 176.600 0.023 0.000 0.914 10 E CA -0.652 55.760 56.400 0.020 0.000 0.794 10 E CB 1.626 31.340 29.700 0.024 0.000 1.210 10 E HN 0.541 nan 8.360 nan 0.000 0.414 11 L N 2.790 124.025 121.223 0.019 0.000 2.343 11 L HA 0.780 5.123 4.340 0.004 0.000 0.278 11 L C -1.553 175.347 176.870 0.051 0.000 0.996 11 L CA -0.387 54.477 54.840 0.041 0.000 0.831 11 L CB 0.886 42.966 42.059 0.034 0.000 1.232 11 L HN 0.677 nan 8.230 nan 0.000 0.413 12 A N 6.307 129.167 122.820 0.066 0.000 2.342 12 A HA 0.767 5.089 4.320 0.004 0.000 0.323 12 A C -0.368 177.258 177.584 0.070 0.000 1.125 12 A CA -0.821 51.248 52.037 0.054 0.000 0.785 12 A CB 1.408 20.432 19.000 0.041 0.000 1.221 12 A HN 0.764 nan 8.150 nan 0.000 0.463 13 R N 1.174 121.708 120.500 0.057 0.000 2.615 13 R HA 0.350 4.692 4.340 0.004 0.000 0.270 13 R C -2.580 173.750 176.300 0.050 0.000 1.081 13 R CA -1.553 54.582 56.100 0.058 0.000 1.154 13 R CB -0.081 30.245 30.300 0.043 0.000 1.063 13 R HN 0.435 nan 8.270 nan 0.000 0.519 14 P HA 0.041 nan 4.420 nan 0.000 0.272 14 P C 0.436 177.754 177.300 0.030 0.000 1.223 14 P CA 0.569 63.694 63.100 0.043 0.000 0.784 14 P CB 0.506 32.230 31.700 0.040 0.000 0.923 15 G N 0.022 108.838 108.800 0.027 0.000 2.168 15 G HA2 -0.142 3.820 3.960 0.004 0.000 0.263 15 G HA3 -0.142 3.820 3.960 0.004 0.000 0.263 15 G C 0.425 175.332 174.900 0.012 0.000 0.977 15 G CA 0.219 45.330 45.100 0.017 0.000 0.659 15 G HN 0.832 nan 8.290 nan 0.000 0.533 16 A N -0.983 121.846 122.820 0.015 0.000 2.326 16 A HA 0.935 5.258 4.320 0.004 0.000 0.303 16 A C 0.424 178.007 177.584 -0.002 0.000 1.164 16 A CA 0.557 52.598 52.037 0.006 0.000 0.929 16 A CB 1.458 20.464 19.000 0.011 0.000 1.363 16 A HN 1.198 nan 8.150 nan 0.000 0.498 17 S N -1.607 114.084 115.700 -0.015 0.000 2.542 17 S HA 0.663 5.136 4.470 0.004 0.000 0.293 17 S C -1.041 173.531 174.600 -0.047 0.000 1.089 17 S CA -0.209 57.970 58.200 -0.034 0.000 0.961 17 S CB 1.345 64.522 63.200 -0.039 0.000 1.062 17 S HN 1.591 nan 8.310 nan 0.000 0.483 18 V N 1.780 121.647 119.914 -0.077 0.000 2.656 18 V HA 0.730 4.852 4.120 0.004 0.000 0.307 18 V C -0.829 175.188 176.094 -0.129 0.000 1.051 18 V CA -0.960 61.283 62.300 -0.095 0.000 0.893 18 V CB 1.548 33.305 31.823 -0.110 0.000 0.999 18 V HN 0.831 nan 8.190 nan 0.000 0.426 19 K N 4.533 124.875 120.400 -0.096 0.000 2.473 19 K HA 0.659 4.981 4.320 0.004 0.000 0.246 19 K C -0.931 175.653 176.600 -0.027 0.000 1.011 19 K CA -0.553 55.683 56.287 -0.085 0.000 0.984 19 K CB 0.835 33.284 32.500 -0.085 0.000 1.250 19 K HN 0.861 nan 8.250 nan 0.000 0.454 20 L N 1.915 123.091 121.223 -0.078 0.000 2.439 20 L HA 0.468 4.811 4.340 0.004 0.000 0.259 20 L C 0.341 177.306 176.870 0.159 0.000 1.129 20 L CA -0.694 54.156 54.840 0.017 0.000 0.803 20 L CB 1.449 43.477 42.059 -0.051 0.000 1.161 20 L HN 0.658 nan 8.230 nan 0.000 0.462 21 S N -0.337 115.503 115.700 0.233 0.000 2.570 21 S HA 0.591 5.063 4.470 0.004 0.000 0.286 21 S C -1.033 173.687 174.600 0.201 0.000 1.099 21 S CA -0.822 57.487 58.200 0.181 0.000 0.913 21 S CB 1.938 65.201 63.200 0.104 0.000 1.085 21 S HN 0.752 nan 8.310 nan 0.000 0.480 22 c N 3.880 122.543 118.600 0.104 0.000 2.660 22 c HA 0.678 5.250 4.570 0.004 0.000 0.336 22 c C -0.166 173.882 174.090 -0.070 0.000 1.058 22 c CA -0.534 55.807 56.329 0.019 0.000 1.368 22 c CB -0.696 41.768 42.510 -0.076 0.000 1.884 22 c HN 1.152 nan 8.230 nan 0.000 0.454 23 R N 3.398 123.834 120.500 -0.105 0.000 2.410 23 R HA 0.770 5.113 4.340 0.004 0.000 0.288 23 R C -0.007 176.198 176.300 -0.160 0.000 1.051 23 R CA 0.042 56.040 56.100 -0.171 0.000 1.021 23 R CB 0.957 31.151 30.300 -0.176 0.000 1.032 23 R HN 0.675 nan 8.270 nan 0.000 0.481 24 T N -0.653 113.764 114.554 -0.228 0.000 2.932 24 T HA 0.704 5.057 4.350 0.004 0.000 0.289 24 T C -0.385 174.084 174.700 -0.386 0.000 1.039 24 T CA -0.605 61.328 62.100 -0.278 0.000 1.024 24 T CB 1.706 70.408 68.868 -0.277 0.000 1.090 24 T HN 0.862 nan 8.240 nan 0.000 0.496 25 S N -0.730 114.706 115.700 -0.440 0.000 2.588 25 S HA 0.709 5.181 4.470 0.004 0.000 0.269 25 S C 0.642 175.041 174.600 -0.335 0.000 1.157 25 S CA -0.324 57.660 58.200 -0.360 0.000 0.824 25 S CB 0.938 64.007 63.200 -0.218 0.000 1.126 25 S HN 2.401 nan 8.310 nan 0.000 0.464 26 G N 0.034 108.706 108.800 -0.213 0.000 2.157 26 G HA2 -0.095 3.867 3.960 0.004 0.000 0.248 26 G HA3 -0.095 3.867 3.960 0.004 0.000 0.248 26 G C -0.265 174.662 174.900 0.044 0.000 0.979 26 G CA 1.016 46.065 45.100 -0.086 0.000 0.650 26 G HN 2.180 nan 8.290 nan 0.000 0.529 27 Y N -2.673 117.597 120.300 -0.051 0.000 2.741 27 Y HA 0.668 5.220 4.550 0.003 0.000 0.339 27 Y C -0.066 175.867 175.900 0.055 0.000 1.226 27 Y CA -0.854 57.238 58.100 -0.014 0.000 1.072 27 Y CB 0.232 38.629 38.460 -0.105 0.000 1.331 27 Y HN 0.256 nan 8.280 nan 0.000 0.453 28 S N 2.549 118.501 115.700 0.421 0.000 2.429 28 S HA 0.066 4.538 4.470 0.004 0.000 0.292 28 S C 0.414 175.275 174.600 0.434 0.000 1.183 28 S CA -0.459 57.928 58.200 0.313 0.000 1.088 28 S CB -0.110 63.238 63.200 0.246 0.000 1.018 28 S HN 0.627 nan 8.310 nan 0.000 0.511 29 F N 4.481 124.466 119.950 0.059 0.000 2.095 29 F HA -0.176 4.352 4.527 0.002 0.000 0.298 29 F C 2.440 178.235 175.800 -0.008 0.000 1.104 29 F CA 1.992 59.998 58.000 0.010 0.000 1.232 29 F CB -0.777 38.153 39.000 -0.116 0.000 0.987 29 F HN 0.586 nan 8.300 nan 0.000 0.475 30 T N -3.187 111.303 114.554 -0.107 0.000 3.317 30 T HA 0.074 4.427 4.350 0.004 0.000 0.250 30 T C 1.136 175.582 174.700 -0.423 0.000 1.106 30 T CA 0.663 62.531 62.100 -0.385 0.000 0.986 30 T CB -1.042 67.708 68.868 -0.196 0.000 1.010 30 T HN 0.439 nan 8.240 nan 0.000 0.560 31 T N -3.101 111.314 114.554 -0.233 0.000 3.004 31 T HA 0.344 4.697 4.350 0.004 0.000 0.266 31 T C -0.191 174.343 174.700 -0.278 0.000 0.986 31 T CA -0.493 61.497 62.100 -0.183 0.000 0.902 31 T CB -0.179 68.645 68.868 -0.073 0.000 1.118 31 T HN 0.391 nan 8.240 nan 0.000 0.522 32 Y N -0.165 120.017 120.300 -0.198 0.000 2.468 32 Y HA 0.610 5.162 4.550 0.003 0.000 0.342 32 Y C -0.395 175.406 175.900 -0.165 0.000 1.021 32 Y CA -1.951 56.104 58.100 -0.074 0.000 1.079 32 Y CB 1.140 39.525 38.460 -0.126 0.000 1.226 32 Y HN 0.126 nan 8.280 nan 0.000 0.460 33 W N 2.961 124.342 121.300 0.135 0.000 2.161 33 W HA 0.443 5.103 4.660 -0.000 0.000 0.344 33 W C -0.263 176.253 176.519 -0.005 0.000 1.262 33 W CA -0.412 56.990 57.345 0.094 0.000 1.270 33 W CB 0.663 30.212 29.460 0.149 0.000 1.126 33 W HN 0.229 nan 8.180 nan 0.000 0.598 34 M N 2.601 122.334 119.600 0.223 0.000 2.085 34 M HA 0.278 4.761 4.480 0.004 0.000 0.309 34 M C -1.113 175.209 176.300 0.037 0.000 0.947 34 M CA -0.395 54.935 55.300 0.051 0.000 0.918 34 M CB 0.965 33.575 32.600 0.018 0.000 1.504 34 M HN 0.440 nan 8.290 nan 0.000 0.420 35 Q N 2.997 122.713 119.800 -0.141 0.000 2.266 35 Q HA 0.629 4.971 4.340 0.004 0.000 0.261 35 Q C -1.607 174.146 176.000 -0.412 0.000 0.985 35 Q CA -0.407 55.237 55.803 -0.264 0.000 0.873 35 Q CB 1.965 30.564 28.738 -0.233 0.000 1.306 35 Q HN 0.705 nan 8.270 nan 0.000 0.447 36 W N 0.988 121.995 121.300 -0.488 0.000 2.736 36 W HA 0.664 5.330 4.660 0.010 0.000 0.335 36 W C -1.066 175.223 176.519 -0.385 0.000 1.059 36 W CA -0.429 56.715 57.345 -0.335 0.000 1.226 36 W CB 1.669 30.981 29.460 -0.245 0.000 1.416 36 W HN 0.321 nan 8.180 nan 0.000 0.505 37 V N 2.574 122.540 119.914 0.087 0.000 3.078 37 V HA 0.698 4.820 4.120 0.004 0.000 0.311 37 V C -0.568 175.623 176.094 0.162 0.000 1.138 37 V CA -1.438 60.919 62.300 0.097 0.000 1.007 37 V CB 2.251 34.184 31.823 0.184 0.000 1.045 37 V HN 0.572 nan 8.190 nan 0.000 0.432 38 R N 1.685 122.227 120.500 0.070 0.000 2.774 38 R HA 0.767 5.109 4.340 0.004 0.000 0.272 38 R C -1.387 174.876 176.300 -0.062 0.000 1.000 38 R CA -0.856 55.164 56.100 -0.133 0.000 0.906 38 R CB 2.224 32.244 30.300 -0.468 0.000 1.227 38 R HN 0.681 nan 8.270 nan 0.000 0.468 39 Q N 2.634 122.363 119.800 -0.119 0.000 2.695 39 Q HA 0.327 4.669 4.340 0.004 0.000 0.246 39 Q C -1.135 174.835 176.000 -0.050 0.000 0.961 39 Q CA -0.685 55.097 55.803 -0.035 0.000 0.708 39 Q CB 1.289 30.027 28.738 0.000 0.000 1.282 39 Q HN 0.609 nan 8.270 nan 0.000 0.482 40 R N 3.527 124.013 120.500 -0.025 0.000 2.679 40 R HA 0.064 4.406 4.340 0.004 0.000 0.268 40 R C -1.666 174.644 176.300 0.017 0.000 1.044 40 R CA -0.859 55.241 56.100 -0.001 0.000 1.105 40 R CB 0.055 30.374 30.300 0.033 0.000 0.989 40 R HN 0.501 nan 8.270 nan 0.000 0.447 41 P HA -0.289 nan 4.420 nan 0.000 0.225 41 P C 0.405 177.724 177.300 0.032 0.000 0.810 41 P CA 1.973 65.095 63.100 0.036 0.000 1.060 41 P CB 0.025 31.754 31.700 0.049 0.000 0.728 42 G N -1.838 106.982 108.800 0.033 0.000 4.637 42 G HA2 0.126 4.088 3.960 0.004 0.000 0.308 42 G HA3 0.126 4.088 3.960 0.004 0.000 0.308 42 G C 0.574 175.491 174.900 0.029 0.000 1.377 42 G CA -0.142 44.975 45.100 0.029 0.000 1.176 42 G HN 0.169 nan 8.290 nan 0.000 0.601 43 Q N 0.093 119.911 119.800 0.031 0.000 2.288 43 Q HA 0.248 4.590 4.340 0.004 0.000 0.256 43 Q C 0.998 177.022 176.000 0.040 0.000 0.835 43 Q CA 0.673 56.498 55.803 0.037 0.000 0.958 43 Q CB 1.994 30.759 28.738 0.044 0.000 1.125 43 Q HN 0.775 nan 8.270 nan 0.000 0.513 44 G N 1.428 110.250 108.800 0.037 0.000 2.705 44 G HA2 -0.206 3.756 3.960 0.004 0.000 0.686 44 G HA3 -0.206 3.756 3.960 0.004 0.000 0.686 44 G C -0.669 174.270 174.900 0.065 0.000 1.285 44 G CA -0.652 44.474 45.100 0.043 0.000 0.800 44 G HN 0.130 nan 8.290 nan 0.000 0.611 45 L N 0.859 122.130 121.223 0.080 0.000 2.485 45 L HA 0.340 4.682 4.340 0.004 0.000 0.275 45 L C 1.018 177.985 176.870 0.162 0.000 1.207 45 L CA 0.448 55.362 54.840 0.123 0.000 0.855 45 L CB 0.374 42.531 42.059 0.163 0.000 1.114 45 L HN 0.630 nan 8.230 nan 0.000 0.485 46 E N 1.512 121.826 120.200 0.190 0.000 2.222 46 E HA 0.183 4.535 4.350 0.004 0.000 0.267 46 E C -1.490 175.300 176.600 0.316 0.000 0.884 46 E CA -0.749 55.806 56.400 0.258 0.000 0.764 46 E CB 1.889 31.760 29.700 0.286 0.000 1.169 46 E HN 0.388 nan 8.360 nan 0.000 0.413 47 W N 4.064 125.453 121.300 0.149 0.000 2.287 47 W HA 0.261 4.923 4.660 0.003 0.000 0.313 47 W C 0.120 176.708 176.519 0.115 0.000 1.267 47 W CA -0.064 57.351 57.345 0.116 0.000 1.201 47 W CB 0.452 29.968 29.460 0.094 0.000 1.196 47 W HN 0.614 nan 8.180 nan 0.000 0.536 48 I N 3.425 123.888 120.570 -0.178 0.000 3.025 48 I HA 0.339 4.512 4.170 0.004 0.000 0.236 48 I C 1.047 176.996 176.117 -0.281 0.000 1.063 48 I CA 0.397 61.450 61.300 -0.412 0.000 1.476 48 I CB -0.468 37.183 38.000 -0.582 0.000 1.331 48 I HN 0.452 nan 8.210 nan 0.000 0.457 49 A N -0.043 122.437 122.820 -0.567 0.000 2.524 49 A HA 0.888 5.210 4.320 0.004 0.000 0.303 49 A C -1.761 175.389 177.584 -0.723 0.000 1.195 49 A CA -0.008 51.694 52.037 -0.558 0.000 0.651 49 A CB 1.233 20.037 19.000 -0.328 0.000 1.323 49 A HN 0.317 nan 8.150 nan 0.000 0.479 50 A N -0.563 122.007 122.820 -0.416 0.000 2.589 50 A HA 0.739 5.062 4.320 0.004 0.000 0.296 50 A C -1.475 176.181 177.584 0.119 0.000 1.062 50 A CA -0.014 51.961 52.037 -0.103 0.000 0.686 50 A CB 0.953 19.941 19.000 -0.021 0.000 1.282 50 A HN 1.936 nan 8.150 nan 0.000 0.404 51 I N 0.654 121.391 120.570 0.278 0.000 2.656 51 I HA 0.536 4.708 4.170 0.004 0.000 0.292 51 I C -1.903 174.240 176.117 0.044 0.000 1.144 51 I CA -0.783 60.639 61.300 0.202 0.000 1.038 51 I CB 1.899 39.932 38.000 0.056 0.000 1.244 51 I HN 0.776 nan 8.210 nan 0.000 0.420 52 Y N 9.650 129.625 120.300 -0.541 0.000 2.518 52 Y HA 0.461 5.012 4.550 0.001 0.000 0.344 52 Y C -2.062 173.502 175.900 -0.560 0.000 0.982 52 Y CA -2.185 55.286 58.100 -1.048 0.000 1.234 52 Y CB 0.977 38.410 38.460 -1.711 0.000 1.114 52 Y HN 0.433 nan 8.280 nan 0.000 0.515 53 P HA -0.174 nan 4.420 nan 0.000 0.217 53 P C 1.481 178.479 177.300 -0.503 0.000 1.148 53 P CA 2.165 64.860 63.100 -0.675 0.000 0.828 53 P CB 0.286 31.201 31.700 -1.308 0.000 0.783 54 G N -0.624 107.743 108.800 -0.721 0.000 2.404 54 G HA2 -0.248 3.714 3.960 0.004 0.000 0.215 54 G HA3 -0.248 3.714 3.960 0.004 0.000 0.215 54 G C 1.373 176.233 174.900 -0.066 0.000 1.174 54 G CA 1.029 45.931 45.100 -0.330 0.000 0.780 54 G HN 0.234 nan 8.290 nan 0.000 0.537 55 D N -0.857 119.595 120.400 0.087 0.000 2.305 55 D HA 0.059 4.702 4.640 0.004 0.000 0.206 55 D C 0.445 176.763 176.300 0.030 0.000 0.974 55 D CA 0.351 54.405 54.000 0.090 0.000 0.871 55 D CB 0.147 41.014 40.800 0.111 0.000 0.947 55 D HN 0.054 nan 8.370 nan 0.000 0.516 56 D N 0.288 120.680 120.400 -0.013 0.000 2.988 56 D HA -0.167 4.475 4.640 0.004 0.000 0.221 56 D C -1.017 175.300 176.300 0.029 0.000 1.122 56 D CA 0.430 54.428 54.000 -0.003 0.000 0.821 56 D CB -1.232 39.583 40.800 0.026 0.000 1.098 56 D HN 0.289 nan 8.370 nan 0.000 0.433 57 D N 0.480 120.890 120.400 0.017 0.000 2.359 57 D HA 0.440 5.082 4.640 0.004 0.000 0.250 57 D C -0.292 176.104 176.300 0.160 0.000 1.264 57 D CA 0.113 54.164 54.000 0.085 0.000 0.911 57 D CB 0.148 40.983 40.800 0.058 0.000 1.056 57 D HN 0.249 nan 8.370 nan 0.000 0.499 58 A N 4.815 127.710 122.820 0.126 0.000 2.260 58 A HA 0.634 4.957 4.320 0.004 0.000 0.314 58 A C -0.041 177.521 177.584 -0.036 0.000 1.257 58 A CA -0.716 51.329 52.037 0.013 0.000 0.871 58 A CB 0.624 19.605 19.000 -0.032 0.000 1.166 58 A HN 0.533 nan 8.150 nan 0.000 0.522 59 R N 1.799 122.238 120.500 -0.102 0.000 2.439 59 R HA 0.556 4.898 4.340 0.004 0.000 0.310 59 R C -1.408 174.806 176.300 -0.143 0.000 0.955 59 R CA -0.199 55.891 56.100 -0.016 0.000 0.853 59 R CB 1.295 31.668 30.300 0.121 0.000 1.171 59 R HN 0.770 nan 8.270 nan 0.000 0.449 60 Y N -0.249 120.172 120.300 0.202 0.000 2.654 60 Y HA 0.527 5.081 4.550 0.008 0.000 0.328 60 Y C 1.120 177.199 175.900 0.299 0.000 1.174 60 Y CA -0.784 57.449 58.100 0.221 0.000 1.293 60 Y CB 1.156 39.720 38.460 0.173 0.000 1.464 60 Y HN 0.470 nan 8.280 nan 0.000 0.559 61 T N -2.412 112.462 114.554 0.533 0.000 2.940 61 T HA 0.200 4.553 4.350 0.004 0.000 0.288 61 T C 0.533 175.415 174.700 0.304 0.000 1.033 61 T CA -0.890 61.458 62.100 0.413 0.000 1.033 61 T CB 1.589 70.755 68.868 0.498 0.000 1.079 61 T HN 0.462 nan 8.240 nan 0.000 0.496 62 Q N 0.586 120.499 119.800 0.188 0.000 2.135 62 Q HA -0.140 4.202 4.340 0.004 0.000 0.204 62 Q C 2.071 178.108 176.000 0.062 0.000 0.981 62 Q CA 1.662 57.530 55.803 0.108 0.000 0.856 62 Q CB -0.374 28.403 28.738 0.064 0.000 0.902 62 Q HN 0.827 nan 8.270 nan 0.000 0.425 63 K N -0.243 120.182 120.400 0.041 0.000 2.032 63 K HA -0.123 4.200 4.320 0.004 0.000 0.209 63 K C 1.499 177.954 176.600 -0.242 0.000 1.048 63 K CA 1.324 57.525 56.287 -0.144 0.000 0.927 63 K CB -0.062 32.279 32.500 -0.265 0.000 0.712 63 K HN 0.076 nan 8.250 nan 0.000 0.441 64 F N 0.923 120.929 119.950 0.093 0.000 2.765 64 F HA 0.177 4.704 4.527 -0.001 0.000 0.302 64 F C 1.800 177.571 175.800 -0.048 0.000 1.111 64 F CA 0.039 58.074 58.000 0.057 0.000 1.359 64 F CB 0.079 39.153 39.000 0.124 0.000 1.097 64 F HN -0.014 nan 8.300 nan 0.000 0.577 65 K N 0.757 121.205 120.400 0.081 0.000 2.066 65 K HA -0.253 4.069 4.320 0.004 0.000 0.221 65 K C 2.192 178.640 176.600 -0.252 0.000 1.056 65 K CA 1.953 58.167 56.287 -0.122 0.000 0.950 65 K CB -0.730 31.753 32.500 -0.029 0.000 0.726 65 K HN 0.436 nan 8.250 nan 0.000 0.456 66 G N 0.302 109.030 108.800 -0.121 0.000 2.838 66 G HA2 -0.113 3.850 3.960 0.004 0.000 0.210 66 G HA3 -0.113 3.850 3.960 0.004 0.000 0.210 66 G C 1.229 176.077 174.900 -0.086 0.000 1.153 66 G CA 0.483 45.514 45.100 -0.115 0.000 0.778 66 G HN 0.476 nan 8.290 nan 0.000 0.539 67 K N -0.462 119.918 120.400 -0.034 0.000 2.348 67 K HA 0.559 4.881 4.320 0.004 0.000 0.194 67 K C 0.899 177.507 176.600 0.014 0.000 1.052 67 K CA 0.370 56.664 56.287 0.012 0.000 1.004 67 K CB 0.458 32.999 32.500 0.069 0.000 0.873 67 K HN 0.083 nan 8.250 nan 0.000 0.523 68 A N 1.831 124.662 122.820 0.019 0.000 2.305 68 A HA 0.453 4.775 4.320 0.004 0.000 0.322 68 A C -0.519 177.054 177.584 -0.019 0.000 1.187 68 A CA -0.437 51.606 52.037 0.010 0.000 0.825 68 A CB 1.011 20.065 19.000 0.089 0.000 1.164 68 A HN 0.343 nan 8.150 nan 0.000 0.498 69 T N 1.430 116.002 114.554 0.030 0.000 3.066 69 T HA 0.547 4.899 4.350 0.004 0.000 0.318 69 T C -0.877 173.886 174.700 0.105 0.000 0.979 69 T CA -0.472 61.699 62.100 0.120 0.000 1.025 69 T CB -0.131 68.751 68.868 0.023 0.000 1.002 69 T HN 0.320 nan 8.240 nan 0.000 0.453 70 L N 4.077 125.408 121.223 0.180 0.000 2.350 70 L HA 0.760 5.102 4.340 0.004 0.000 0.275 70 L C 0.998 177.938 176.870 0.117 0.000 1.099 70 L CA 0.113 54.990 54.840 0.062 0.000 0.808 70 L CB 1.608 43.671 42.059 0.007 0.000 1.149 70 L HN 0.993 nan 8.230 nan 0.000 0.442 71 T N -0.178 114.466 114.554 0.150 0.000 2.903 71 T HA 0.917 5.269 4.350 0.004 0.000 0.299 71 T C -0.839 174.006 174.700 0.243 0.000 1.093 71 T CA -0.801 61.408 62.100 0.182 0.000 1.002 71 T CB 1.909 70.884 68.868 0.179 0.000 1.127 71 T HN 0.738 nan 8.240 nan 0.000 0.488 72 A N 1.303 124.251 122.820 0.214 0.000 2.371 72 A HA 0.703 5.025 4.320 0.004 0.000 0.311 72 A C -1.031 176.709 177.584 0.260 0.000 1.068 72 A CA -0.700 51.492 52.037 0.258 0.000 0.744 72 A CB 1.504 20.620 19.000 0.193 0.000 1.239 72 A HN 0.823 nan 8.150 nan 0.000 0.435 73 D N 1.545 122.081 120.400 0.226 0.000 2.473 73 D HA 0.294 4.936 4.640 0.004 0.000 0.226 73 D C 1.152 177.479 176.300 0.045 0.000 1.089 73 D CA -0.258 53.824 54.000 0.136 0.000 0.883 73 D CB 0.718 41.598 40.800 0.134 0.000 1.029 73 D HN 0.576 nan 8.370 nan 0.000 0.517 74 R N 0.713 121.310 120.500 0.162 0.000 2.159 74 R HA -0.145 4.197 4.340 0.004 0.000 0.237 74 R C 2.063 178.351 176.300 -0.019 0.000 1.131 74 R CA 1.647 57.856 56.100 0.182 0.000 0.982 74 R CB 0.188 30.581 30.300 0.154 0.000 0.868 74 R HN 0.369 nan 8.270 nan 0.000 0.453 75 S N -0.633 115.039 115.700 -0.047 0.000 2.395 75 S HA -0.058 4.415 4.470 0.004 0.000 0.225 75 S C 1.790 176.303 174.600 -0.145 0.000 1.027 75 S CA 0.985 59.141 58.200 -0.073 0.000 0.965 75 S CB 0.157 63.336 63.200 -0.035 0.000 0.812 75 S HN 0.280 nan 8.310 nan 0.000 0.482 76 S N 0.278 115.862 115.700 -0.194 0.000 2.535 76 S HA 0.352 4.825 4.470 0.004 0.000 0.214 76 S C 0.625 174.966 174.600 -0.433 0.000 0.980 76 S CA 0.203 58.260 58.200 -0.237 0.000 0.907 76 S CB -0.121 62.996 63.200 -0.140 0.000 0.790 76 S HN 0.439 nan 8.310 nan 0.000 0.510 77 S N 0.552 115.785 115.700 -0.778 0.000 3.672 77 S HA -0.122 4.350 4.470 0.004 0.000 0.319 77 S C -0.144 173.785 174.600 -1.119 0.000 1.151 77 S CA 0.652 57.984 58.200 -1.446 0.000 0.911 77 S CB -1.999 60.713 63.200 -0.813 0.000 0.939 77 S HN 0.712 nan 8.310 nan 0.000 0.524 78 I N 0.649 120.760 120.570 -0.764 0.000 2.474 78 I HA 0.578 4.751 4.170 0.004 0.000 0.294 78 I C 0.101 176.025 176.117 -0.321 0.000 1.005 78 I CA -1.018 59.989 61.300 -0.489 0.000 1.113 78 I CB 1.911 39.560 38.000 -0.584 0.000 1.289 78 I HN -0.054 nan 8.210 nan 0.000 0.436 79 V N 5.914 125.737 119.914 -0.151 0.000 2.459 79 V HA 0.413 4.535 4.120 0.004 0.000 0.295 79 V C -0.952 175.103 176.094 -0.065 0.000 1.029 79 V CA -0.681 61.652 62.300 0.055 0.000 0.874 79 V CB 1.433 33.430 31.823 0.289 0.000 0.985 79 V HN 0.433 nan 8.190 nan 0.000 0.438 80 Y N 3.807 124.200 120.300 0.156 0.000 2.409 80 Y HA 0.614 5.166 4.550 0.004 0.000 0.339 80 Y C -0.058 175.749 175.900 -0.156 0.000 1.033 80 Y CA -0.764 57.354 58.100 0.029 0.000 1.094 80 Y CB 1.900 40.358 38.460 -0.004 0.000 1.210 80 Y HN 0.392 nan 8.280 nan 0.000 0.456 81 L N 4.147 125.222 121.223 -0.247 0.000 2.318 81 L HA 0.374 4.717 4.340 0.004 0.000 0.277 81 L C -0.910 175.752 176.870 -0.347 0.000 1.008 81 L CA -0.607 53.896 54.840 -0.562 0.000 0.846 81 L CB 0.982 42.229 42.059 -1.354 0.000 1.220 81 L HN 0.645 nan 8.230 nan 0.000 0.423 82 Q N 4.700 124.376 119.800 -0.207 0.000 2.267 82 Q HA 0.467 4.809 4.340 0.004 0.000 0.255 82 Q C -1.198 174.702 176.000 -0.167 0.000 0.923 82 Q CA -0.261 55.450 55.803 -0.154 0.000 0.925 82 Q CB 2.438 31.121 28.738 -0.091 0.000 1.195 82 Q HN 0.612 nan 8.270 nan 0.000 0.417 83 L N 3.724 124.852 121.223 -0.158 0.000 2.406 83 L HA 0.349 4.691 4.340 0.004 0.000 0.272 83 L C -0.758 176.074 176.870 -0.065 0.000 0.980 83 L CA -0.641 54.127 54.840 -0.119 0.000 0.831 83 L CB 1.719 43.664 42.059 -0.191 0.000 1.253 83 L HN 0.695 nan 8.230 nan 0.000 0.406 84 N N -0.139 118.544 118.700 -0.028 0.000 2.531 84 N HA 0.528 5.270 4.740 0.004 0.000 0.290 84 N C -0.365 175.148 175.510 0.005 0.000 1.257 84 N CA -0.839 52.200 53.050 -0.018 0.000 0.863 84 N CB 1.375 39.848 38.487 -0.024 0.000 1.320 84 N HN 0.326 nan 8.380 nan 0.000 0.538 85 S N -1.027 114.676 115.700 0.004 0.000 3.706 85 S HA -0.132 4.340 4.470 0.004 0.000 0.363 85 S C -0.472 174.145 174.600 0.029 0.000 0.999 85 S CA -0.137 58.070 58.200 0.013 0.000 1.143 85 S CB -1.345 61.861 63.200 0.009 0.000 0.902 85 S HN 0.501 nan 8.310 nan 0.000 0.476 86 L N 1.786 123.028 121.223 0.031 0.000 2.499 86 L HA 0.323 4.666 4.340 0.004 0.000 0.273 86 L C 1.106 178.010 176.870 0.057 0.000 1.195 86 L CA 1.289 56.160 54.840 0.051 0.000 0.882 86 L CB 0.248 42.335 42.059 0.046 0.000 1.133 86 L HN 0.414 nan 8.230 nan 0.000 0.483 87 T N 1.733 116.332 114.554 0.074 0.000 2.940 87 T HA 0.288 4.640 4.350 0.004 0.000 0.288 87 T C 1.233 175.983 174.700 0.083 0.000 1.045 87 T CA -0.420 61.721 62.100 0.067 0.000 1.018 87 T CB 1.712 70.616 68.868 0.060 0.000 1.151 87 T HN 0.639 nan 8.240 nan 0.000 0.529 88 S N 0.910 116.654 115.700 0.073 0.000 2.368 88 S HA -0.106 4.366 4.470 0.004 0.000 0.225 88 S C 1.624 176.280 174.600 0.092 0.000 1.030 88 S CA 1.232 59.482 58.200 0.083 0.000 0.999 88 S CB -0.235 63.004 63.200 0.066 0.000 0.844 88 S HN 0.653 nan 8.310 nan 0.000 0.459 89 E N 1.097 121.346 120.200 0.082 0.000 2.515 89 E HA -0.027 4.326 4.350 0.004 0.000 0.201 89 E C 0.854 177.525 176.600 0.118 0.000 1.071 89 E CA 0.374 56.825 56.400 0.086 0.000 0.880 89 E CB -0.142 29.598 29.700 0.066 0.000 0.828 89 E HN 0.340 nan 8.360 nan 0.000 0.540 90 D N -0.521 119.967 120.400 0.148 0.000 2.333 90 D HA 0.022 4.664 4.640 0.004 0.000 0.208 90 D C -0.041 176.399 176.300 0.234 0.000 0.984 90 D CA 0.293 54.429 54.000 0.226 0.000 0.873 90 D CB 0.052 40.994 40.800 0.236 0.000 0.935 90 D HN -0.084 nan 8.370 nan 0.000 0.521 91 S N 0.792 116.593 115.700 0.170 0.000 2.571 91 S HA 0.382 4.855 4.470 0.004 0.000 0.297 91 S C 0.280 174.936 174.600 0.093 0.000 1.234 91 S CA -0.047 58.245 58.200 0.154 0.000 1.120 91 S CB 0.336 63.614 63.200 0.131 0.000 0.923 91 S HN 0.339 nan 8.310 nan 0.000 0.504 92 A N 3.404 126.262 122.820 0.062 0.000 2.483 92 A HA 0.616 4.938 4.320 0.004 0.000 0.294 92 A C -1.349 176.171 177.584 -0.107 0.000 1.077 92 A CA -0.752 51.232 52.037 -0.087 0.000 0.633 92 A CB 0.741 19.587 19.000 -0.257 0.000 1.318 92 A HN 0.485 nan 8.150 nan 0.000 0.455 93 V N 1.295 121.133 119.914 -0.127 0.000 2.350 93 V HA 0.408 4.530 4.120 0.004 0.000 0.276 93 V C -1.165 174.883 176.094 -0.076 0.000 1.028 93 V CA -0.093 62.200 62.300 -0.012 0.000 0.860 93 V CB 0.252 32.094 31.823 0.031 0.000 0.990 93 V HN 0.625 nan 8.190 nan 0.000 0.453 94 Y N 2.586 122.987 120.300 0.168 0.000 2.313 94 Y HA 0.544 5.098 4.550 0.006 0.000 0.332 94 Y C 0.880 176.948 175.900 0.280 0.000 1.071 94 Y CA 0.016 58.266 58.100 0.250 0.000 1.169 94 Y CB 1.573 40.198 38.460 0.275 0.000 1.192 94 Y HN 0.617 nan 8.280 nan 0.000 0.487 95 S N 1.980 117.891 115.700 0.352 0.000 2.599 95 S HA 0.726 5.199 4.470 0.004 0.000 0.294 95 S C -0.990 173.466 174.600 -0.240 0.000 1.094 95 S CA -0.920 57.366 58.200 0.143 0.000 0.931 95 S CB 1.184 64.566 63.200 0.303 0.000 1.093 95 S HN 0.772 nan 8.310 nan 0.000 0.488 96 c N 0.396 118.650 118.600 -0.577 0.000 2.507 96 c HA 0.971 5.543 4.570 0.004 0.000 0.319 96 c C -0.143 173.540 174.090 -0.679 0.000 1.208 96 c CA -0.721 54.998 56.329 -1.016 0.000 1.619 96 c CB 0.555 42.207 42.510 -1.431 0.000 2.230 96 c HN 0.707 nan 8.230 nan 0.000 0.492 97 S N 0.757 116.006 115.700 -0.751 0.000 2.569 97 S HA 0.784 5.256 4.470 0.004 0.000 0.280 97 S C -0.631 173.708 174.600 -0.435 0.000 1.111 97 S CA -0.937 56.803 58.200 -0.767 0.000 0.887 97 S CB 1.542 63.876 63.200 -1.443 0.000 1.095 97 S HN 1.023 nan 8.310 nan 0.000 0.476 98 R N -0.059 120.277 120.500 -0.274 0.000 2.674 98 R HA 0.904 5.247 4.340 0.004 0.000 0.266 98 R C 0.056 176.336 176.300 -0.033 0.000 1.016 98 R CA -0.871 55.161 56.100 -0.113 0.000 1.062 98 R CB 0.810 31.002 30.300 -0.181 0.000 1.142 98 R HN 0.744 nan 8.270 nan 0.000 0.517 99 G N -0.248 108.658 108.800 0.177 0.000 2.646 99 G HA2 0.325 4.288 3.960 0.004 0.000 0.291 99 G HA3 0.325 4.288 3.960 0.004 0.000 0.291 99 G C -0.913 174.241 174.900 0.423 0.000 1.445 99 G CA -0.821 44.429 45.100 0.250 0.000 0.814 99 G HN 0.582 nan 8.290 nan 0.000 0.495 100 R N -1.024 119.676 120.500 0.332 0.000 2.215 100 R HA 0.439 4.781 4.340 0.004 0.000 0.190 100 R C 1.023 177.467 176.300 0.239 0.000 0.968 100 R CA 1.064 57.311 56.100 0.246 0.000 1.122 100 R CB 0.534 30.912 30.300 0.130 0.000 1.151 100 R HN 0.766 nan 8.270 nan 0.000 0.582 101 S N -2.085 113.724 115.700 0.181 0.000 2.661 101 S HA 0.186 4.658 4.470 0.004 0.000 0.268 101 S C 0.396 174.949 174.600 -0.079 0.000 1.162 101 S CA -0.819 57.413 58.200 0.055 0.000 0.817 101 S CB 0.485 63.798 63.200 0.188 0.000 1.141 101 S HN 0.057 nan 8.310 nan 0.000 0.477 102 L N 0.202 121.251 121.223 -0.291 0.000 2.456 102 L HA 0.064 4.406 4.340 0.004 0.000 0.224 102 L C 1.356 177.940 176.870 -0.477 0.000 1.148 102 L CA 1.042 55.632 54.840 -0.417 0.000 0.825 102 L CB -0.652 41.077 42.059 -0.550 0.000 0.937 102 L HN 0.697 nan 8.230 nan 0.000 0.450 103 Y N -2.350 117.819 120.300 -0.220 0.000 2.509 103 Y HA 0.079 4.631 4.550 0.005 0.000 0.270 103 Y C -0.054 175.366 175.900 -0.800 0.000 1.103 103 Y CA -0.233 57.555 58.100 -0.521 0.000 1.278 103 Y CB 0.373 38.445 38.460 -0.645 0.000 1.087 103 Y HN -0.024 nan 8.280 nan 0.000 0.542 104 Y N 0.194 120.575 120.300 0.135 0.000 2.317 104 Y HA 0.457 5.009 4.550 0.003 0.000 0.329 104 Y C -0.440 175.507 175.900 0.079 0.000 1.101 104 Y CA -1.122 57.040 58.100 0.103 0.000 1.228 104 Y CB 1.262 39.796 38.460 0.124 0.000 1.123 104 Y HN -0.181 nan 8.280 nan 0.000 0.457 105 T N -1.314 113.333 114.554 0.154 0.000 2.802 105 T HA 0.452 4.804 4.350 0.004 0.000 0.311 105 T C -0.133 174.604 174.700 0.062 0.000 1.405 105 T CA -1.296 60.862 62.100 0.098 0.000 1.016 105 T CB 1.525 70.420 68.868 0.045 0.000 1.352 105 T HN 0.567 nan 8.240 nan 0.000 0.498 106 M N 1.388 120.974 119.600 -0.024 0.000 2.302 106 M HA -0.199 4.283 4.480 0.004 0.000 0.200 106 M C 0.359 176.753 176.300 0.156 0.000 0.366 106 M CA 1.073 56.338 55.300 -0.059 0.000 0.440 106 M CB -1.435 31.254 32.600 0.149 0.000 1.475 106 M HN 0.949 nan 8.290 nan 0.000 0.905 107 D N -0.218 120.180 120.400 -0.004 0.000 2.269 107 D HA -0.026 4.616 4.640 0.004 0.000 0.220 107 D C 0.208 176.380 176.300 -0.212 0.000 0.962 107 D CA 1.341 55.272 54.000 -0.115 0.000 0.884 107 D CB 0.018 40.667 40.800 -0.252 0.000 1.023 107 D HN 0.487 nan 8.370 nan 0.000 0.484 108 Y N -0.396 119.948 120.300 0.074 0.000 2.331 108 Y HA 0.412 4.964 4.550 0.003 0.000 0.338 108 Y C -0.533 175.398 175.900 0.051 0.000 0.992 108 Y CA -1.198 56.963 58.100 0.100 0.000 1.121 108 Y CB 1.041 39.497 38.460 -0.007 0.000 1.184 108 Y HN -0.105 nan 8.280 nan 0.000 0.469 109 W N 1.261 122.632 121.300 0.118 0.000 2.706 109 W HA 0.691 5.355 4.660 0.006 0.000 0.346 109 W C 0.551 177.074 176.519 0.008 0.000 1.071 109 W CA -1.048 56.311 57.345 0.023 0.000 1.206 109 W CB 1.255 30.717 29.460 0.003 0.000 1.413 109 W HN 0.681 nan 8.180 nan 0.000 0.542 110 G N 0.820 109.723 108.800 0.172 0.000 2.553 110 G HA2 0.207 4.169 3.960 0.004 0.000 0.278 110 G HA3 0.207 4.169 3.960 0.004 0.000 0.278 110 G C 0.588 175.566 174.900 0.129 0.000 1.349 110 G CA -0.232 44.915 45.100 0.078 0.000 1.037 110 G HN 0.508 nan 8.290 nan 0.000 0.508 111 Q N -0.951 118.897 119.800 0.080 0.000 2.376 111 Q HA 0.283 4.625 4.340 0.004 0.000 0.206 111 Q C 0.842 176.893 176.000 0.085 0.000 0.921 111 Q CA 0.979 56.826 55.803 0.074 0.000 0.911 111 Q CB 0.177 28.944 28.738 0.048 0.000 1.032 111 Q HN 1.829 nan 8.270 nan 0.000 0.510 112 G N 1.443 110.304 108.800 0.102 0.000 3.055 112 G HA2 -0.130 3.832 3.960 0.004 0.000 0.686 112 G HA3 -0.130 3.832 3.960 0.004 0.000 0.686 112 G C -0.668 174.314 174.900 0.136 0.000 1.087 112 G CA -0.167 45.014 45.100 0.135 0.000 0.779 112 G HN 0.464 nan 8.290 nan 0.000 0.599 113 T N -0.058 114.615 114.554 0.198 0.000 2.791 113 T HA 0.680 5.032 4.350 0.004 0.000 0.288 113 T C 0.502 175.329 174.700 0.211 0.000 0.999 113 T CA 0.496 62.704 62.100 0.179 0.000 0.952 113 T CB 1.464 70.448 68.868 0.192 0.000 0.938 113 T HN 1.668 nan 8.240 nan 0.000 0.444 114 S N 3.567 119.353 115.700 0.143 0.000 2.528 114 S HA 0.524 4.997 4.470 0.004 0.000 0.277 114 S C -0.228 174.463 174.600 0.152 0.000 1.297 114 S CA -0.535 57.749 58.200 0.139 0.000 1.052 114 S CB 0.050 63.293 63.200 0.072 0.000 0.917 114 S HN 0.689 nan 8.310 nan 0.000 0.492 115 V N 4.985 125.028 119.914 0.215 0.000 2.495 115 V HA 0.507 4.630 4.120 0.004 0.000 0.298 115 V C 0.009 176.198 176.094 0.160 0.000 1.031 115 V CA -0.627 61.788 62.300 0.191 0.000 0.871 115 V CB 2.102 34.083 31.823 0.262 0.000 0.988 115 V HN 0.909 nan 8.190 nan 0.000 0.432 116 T N 4.226 118.849 114.554 0.114 0.000 2.847 116 T HA 0.584 4.937 4.350 0.004 0.000 0.291 116 T C -0.198 174.582 174.700 0.134 0.000 0.998 116 T CA -0.252 61.919 62.100 0.118 0.000 0.967 116 T CB 1.433 70.340 68.868 0.065 0.000 0.954 116 T HN 0.374 nan 8.240 nan 0.000 0.441 122 T N 4.179 118.925 114.554 0.319 0.000 2.791 122 T HA 0.615 4.967 4.350 0.004 0.000 0.288 122 T C -2.663 172.158 174.700 0.201 0.000 0.999 122 T CA -2.211 60.020 62.100 0.219 0.000 0.952 122 T CB 0.934 69.893 68.868 0.152 0.000 0.938 122 T HN 0.206 nan 8.240 nan 0.000 0.444 123 P HA 0.298 nan 4.420 nan 0.000 0.272 123 P C -2.601 174.642 177.300 -0.096 0.000 1.240 123 P CA -1.388 61.693 63.100 -0.031 0.000 0.791 123 P CB -0.055 31.686 31.700 0.069 0.000 0.978 124 P HA 0.124 nan 4.420 nan 0.000 0.276 124 P C -0.685 176.546 177.300 -0.115 0.000 1.261 124 P CA -0.187 62.847 63.100 -0.110 0.000 0.800 124 P CB 0.555 32.084 31.700 -0.284 0.000 1.066 125 S N 0.055 115.684 115.700 -0.118 0.000 2.640 125 S HA 0.345 4.818 4.470 0.004 0.000 0.320 125 S C -0.147 174.200 174.600 -0.423 0.000 1.097 125 S CA -0.632 57.403 58.200 -0.276 0.000 1.092 125 S CB 0.721 63.777 63.200 -0.240 0.000 0.988 125 S HN 0.185 nan 8.310 nan 0.000 0.470 126 V N 4.237 123.895 119.914 -0.427 0.000 2.465 126 V HA 0.441 4.563 4.120 0.004 0.000 0.279 126 V C -1.094 174.726 176.094 -0.456 0.000 1.045 126 V CA -0.473 61.623 62.300 -0.341 0.000 0.938 126 V CB 0.211 31.900 31.823 -0.223 0.000 0.986 126 V HN 0.767 nan 8.190 nan 0.000 0.467 127 Y N 5.386 125.685 120.300 -0.003 0.000 2.376 127 Y HA 0.514 5.067 4.550 0.004 0.000 0.340 127 Y C -2.241 173.670 175.900 0.018 0.000 0.965 127 Y CA -2.881 55.227 58.100 0.012 0.000 1.078 127 Y CB 2.290 40.764 38.460 0.022 0.000 1.193 127 Y HN 0.438 nan 8.280 nan 0.000 0.452 128 P HA 0.253 nan 4.420 nan 0.000 0.280 128 P C -0.974 176.407 177.300 0.135 0.000 1.244 128 P CA -0.152 63.027 63.100 0.131 0.000 0.784 128 P CB 1.494 33.267 31.700 0.121 0.000 0.913 129 L N 2.723 124.017 121.223 0.118 0.000 2.301 129 L HA 0.530 4.873 4.340 0.004 0.000 0.278 129 L C 0.647 177.544 176.870 0.045 0.000 1.022 129 L CA -0.821 54.070 54.840 0.084 0.000 0.854 129 L CB 1.291 43.397 42.059 0.078 0.000 1.226 129 L HN 0.368 nan 8.230 nan 0.000 0.429 130 A N 4.258 127.117 122.820 0.065 0.000 2.309 130 A HA 0.571 4.894 4.320 0.004 0.000 0.298 130 A C -1.287 176.330 177.584 0.055 0.000 1.165 130 A CA -1.290 50.788 52.037 0.070 0.000 0.821 130 A CB 0.522 19.644 19.000 0.204 0.000 1.102 130 A HN 0.628 nan 8.150 nan 0.000 0.500 131 P HA -0.356 nan 4.420 nan 0.000 0.233 131 P C 1.351 178.681 177.300 0.050 0.000 1.146 131 P CA 3.121 66.245 63.100 0.039 0.000 0.931 131 P CB 0.097 31.866 31.700 0.115 0.000 0.777 132 G N -2.648 106.195 108.800 0.072 0.000 5.452 132 G HA2 -0.320 3.642 3.960 0.004 0.000 0.310 132 G HA3 -0.320 3.642 3.960 0.004 0.000 0.310 132 G C 0.408 175.339 174.900 0.051 0.000 1.392 132 G CA 0.384 45.515 45.100 0.053 0.000 0.942 132 G HN 0.398 nan 8.290 nan 0.000 0.776 133 S N 2.519 118.244 115.700 0.041 0.000 3.024 133 S HA 0.507 4.980 4.470 0.004 0.000 0.316 133 S C 1.480 176.112 174.600 0.053 0.000 1.197 133 S CA 0.885 59.107 58.200 0.037 0.000 1.097 133 S CB 0.892 64.108 63.200 0.026 0.000 1.471 133 S HN 1.499 nan 8.310 nan 0.000 0.543 134 A N 2.675 125.531 122.820 0.060 0.000 2.186 134 A HA 0.106 4.428 4.320 0.004 0.000 0.219 134 A C 1.396 179.016 177.584 0.059 0.000 1.159 134 A CA 0.911 52.991 52.037 0.072 0.000 0.680 134 A CB -0.282 18.754 19.000 0.061 0.000 0.787 134 A HN 0.814 nan 8.150 nan 0.000 0.467 135 A N 1.925 124.771 122.820 0.044 0.000 2.805 135 A HA 0.403 4.725 4.320 0.004 0.000 0.301 135 A C 0.682 178.289 177.584 0.038 0.000 1.557 135 A CA -0.448 51.609 52.037 0.035 0.000 1.254 135 A CB -0.598 18.417 19.000 0.025 0.000 1.114 135 A HN 0.660 nan 8.150 nan 0.000 0.553 136 Q N 2.191 122.019 119.800 0.046 0.000 2.859 136 Q HA -0.132 4.211 4.340 0.004 0.000 0.364 136 Q C 0.656 176.675 176.000 0.032 0.000 1.067 136 Q CA 1.151 56.982 55.803 0.047 0.000 1.162 136 Q CB -0.597 28.171 28.738 0.051 0.000 1.023 136 Q HN 0.735 nan 8.270 nan 0.000 0.415 137 T N 0.354 114.925 114.554 0.028 0.000 2.881 137 T HA -0.103 4.249 4.350 0.004 0.000 0.270 137 T C 0.602 175.312 174.700 0.017 0.000 1.068 137 T CA 1.410 63.522 62.100 0.019 0.000 1.131 137 T CB -0.041 68.836 68.868 0.014 0.000 0.871 137 T HN 0.798 nan 8.240 nan 0.000 0.479 138 N N -0.778 117.934 118.700 0.020 0.000 3.362 138 N HA 0.092 4.834 4.740 0.004 0.000 0.374 138 N C 0.595 176.117 175.510 0.021 0.000 1.345 138 N CA 0.352 53.412 53.050 0.017 0.000 0.853 138 N CB -0.163 38.332 38.487 0.013 0.000 2.257 138 N HN -0.004 nan 8.380 nan 0.000 0.422 139 S N -0.389 115.322 115.700 0.017 0.000 2.555 139 S HA 0.211 4.684 4.470 0.004 0.000 0.230 139 S C 0.413 175.026 174.600 0.022 0.000 0.978 139 S CA 0.585 58.797 58.200 0.019 0.000 0.934 139 S CB -0.255 62.954 63.200 0.014 0.000 0.766 139 S HN 0.342 nan 8.310 nan 0.000 0.533 140 M N 1.667 121.277 119.600 0.018 0.000 2.393 140 M HA 0.573 5.056 4.480 0.004 0.000 0.316 140 M C -0.849 175.460 176.300 0.015 0.000 1.087 140 M CA -0.740 54.567 55.300 0.011 0.000 0.937 140 M CB 1.848 34.447 32.600 -0.002 0.000 1.668 140 M HN 0.047 nan 8.290 nan 0.000 0.438 141 V N 1.883 121.804 119.914 0.012 0.000 2.769 141 V HA 0.773 4.895 4.120 0.004 0.000 0.312 141 V C -0.835 175.214 176.094 -0.074 0.000 1.061 141 V CA -0.214 62.090 62.300 0.007 0.000 0.931 141 V CB 2.342 34.220 31.823 0.091 0.000 1.010 141 V HN 0.971 nan 8.190 nan 0.000 0.433 142 T N 6.688 121.180 114.554 -0.104 0.000 2.848 142 T HA 0.645 4.998 4.350 0.004 0.000 0.285 142 T C -1.315 173.245 174.700 -0.232 0.000 0.995 142 T CA -0.620 61.379 62.100 -0.169 0.000 0.970 142 T CB 0.824 69.635 68.868 -0.095 0.000 0.976 142 T HN 0.474 nan 8.240 nan 0.000 0.441 143 L N 3.689 124.704 121.223 -0.347 0.000 2.334 143 L HA 0.899 5.241 4.340 0.004 0.000 0.272 143 L C 0.918 177.697 176.870 -0.153 0.000 1.020 143 L CA -0.576 54.070 54.840 -0.323 0.000 0.812 143 L CB 1.151 42.916 42.059 -0.491 0.000 1.264 143 L HN 0.914 nan 8.230 nan 0.000 0.439 144 G N -0.443 108.403 108.800 0.076 0.000 2.680 144 G HA2 0.569 4.532 3.960 0.004 0.000 0.290 144 G HA3 0.569 4.532 3.960 0.004 0.000 0.290 144 G C -1.870 173.255 174.900 0.374 0.000 1.355 144 G CA -0.333 44.927 45.100 0.265 0.000 0.903 144 G HN 0.610 nan 8.290 nan 0.000 0.474 145 c N 0.586 119.394 118.600 0.346 0.000 2.446 145 c HA 0.623 5.195 4.570 0.004 0.000 0.329 145 c C -0.670 173.493 174.090 0.122 0.000 1.166 145 c CA -0.719 55.698 56.329 0.146 0.000 1.341 145 c CB 0.275 42.730 42.510 -0.092 0.000 1.970 145 c HN 0.765 nan 8.230 nan 0.000 0.452 146 L N 6.690 127.986 121.223 0.121 0.000 2.257 146 L HA 0.610 4.953 4.340 0.004 0.000 0.290 146 L C -0.414 176.520 176.870 0.107 0.000 1.044 146 L CA 0.272 55.198 54.840 0.144 0.000 0.810 146 L CB 1.189 43.372 42.059 0.207 0.000 1.193 146 L HN 0.505 nan 8.230 nan 0.000 0.425 147 V N 6.081 126.048 119.914 0.088 0.000 2.247 147 V HA 0.293 4.416 4.120 0.004 0.000 0.262 147 V C 0.299 176.499 176.094 0.177 0.000 1.096 147 V CA -0.607 61.711 62.300 0.031 0.000 0.895 147 V CB 0.299 32.082 31.823 -0.067 0.000 1.141 147 V HN 0.729 nan 8.190 nan 0.000 0.478 148 K N 3.298 123.799 120.400 0.169 0.000 2.143 148 K HA 0.572 4.895 4.320 0.004 0.000 0.272 148 K C 0.824 177.561 176.600 0.228 0.000 1.001 148 K CA 0.256 56.684 56.287 0.234 0.000 0.915 148 K CB 1.203 33.878 32.500 0.292 0.000 1.047 148 K HN 0.830 nan 8.250 nan 0.000 0.458 149 G N 3.964 112.881 108.800 0.196 0.000 2.325 149 G HA2 -0.270 3.692 3.960 0.004 0.000 0.274 149 G HA3 -0.270 3.692 3.960 0.004 0.000 0.274 149 G C -0.804 174.198 174.900 0.171 0.000 0.921 149 G CA 1.047 46.222 45.100 0.126 0.000 1.340 149 G HN 0.684 nan 8.290 nan 0.000 0.447 150 Y N -1.075 119.280 120.300 0.092 0.000 2.602 150 Y HA 0.882 5.434 4.550 0.003 0.000 0.342 150 Y C -0.560 175.515 175.900 0.292 0.000 1.029 150 Y CA -2.945 55.183 58.100 0.047 0.000 1.080 150 Y CB 1.637 39.980 38.460 -0.195 0.000 1.284 150 Y HN 0.499 nan 8.280 nan 0.000 0.485 151 F N 3.023 123.140 119.950 0.278 0.000 2.639 151 F HA 0.583 5.112 4.527 0.003 0.000 0.320 151 F C -3.048 173.038 175.800 0.477 0.000 1.128 151 F CA -1.740 56.466 58.000 0.343 0.000 1.037 151 F CB 2.312 41.413 39.000 0.168 0.000 1.288 151 F HN 0.454 nan 8.300 nan 0.000 0.463 152 P HA 0.255 nan 4.420 nan 0.000 0.325 152 P C -1.052 176.237 177.300 -0.018 0.000 1.298 152 P CA -0.303 62.408 63.100 -0.649 0.000 0.771 152 P CB 1.236 32.459 31.700 -0.795 0.000 1.389 153 E N 0.296 120.364 120.200 -0.220 0.000 2.383 153 E HA 0.252 4.604 4.350 0.004 0.000 0.264 153 E C -1.740 174.820 176.600 -0.066 0.000 1.050 153 E CA -0.789 55.524 56.400 -0.145 0.000 0.896 153 E CB 0.148 29.641 29.700 -0.345 0.000 0.982 153 E HN 0.431 nan 8.360 nan 0.000 0.424 154 P HA 0.414 nan 4.420 nan 0.000 0.332 154 P C -0.991 176.334 177.300 0.042 0.000 1.233 154 P CA -0.503 62.610 63.100 0.022 0.000 0.836 154 P CB 1.226 32.907 31.700 -0.031 0.000 1.369 155 V N -5.044 114.830 119.914 -0.067 0.000 3.141 155 V HA 0.861 4.984 4.120 0.004 0.000 0.312 155 V C -0.872 175.160 176.094 -0.104 0.000 1.157 155 V CA -0.617 61.595 62.300 -0.145 0.000 1.041 155 V CB 1.409 32.976 31.823 -0.427 0.000 1.071 155 V HN 0.506 nan 8.190 nan 0.000 0.441 156 T N 1.564 116.055 114.554 -0.105 0.000 3.008 156 T HA 0.529 4.881 4.350 0.004 0.000 0.328 156 T C -0.532 174.104 174.700 -0.107 0.000 1.020 156 T CA -0.237 61.815 62.100 -0.080 0.000 1.043 156 T CB 0.976 69.808 68.868 -0.061 0.000 1.010 156 T HN 0.725 nan 8.240 nan 0.000 0.466 157 V N 2.705 122.556 119.914 -0.104 0.000 2.607 157 V HA 0.862 4.984 4.120 0.004 0.000 0.289 157 V C 0.615 176.623 176.094 -0.143 0.000 1.053 157 V CA -0.223 61.980 62.300 -0.163 0.000 0.996 157 V CB 1.098 32.841 31.823 -0.133 0.000 0.995 157 V HN 1.109 nan 8.190 nan 0.000 0.476 158 S N 2.625 118.172 115.700 -0.255 0.000 2.556 158 S HA 0.748 5.220 4.470 0.004 0.000 0.271 158 S C -1.437 172.987 174.600 -0.293 0.000 1.135 158 S CA -0.690 57.426 58.200 -0.141 0.000 0.858 158 S CB 1.119 64.273 63.200 -0.077 0.000 1.114 158 S HN 0.563 nan 8.310 nan 0.000 0.468 159 W N 1.787 123.071 121.300 -0.028 0.000 2.532 159 W HA 0.554 5.216 4.660 0.004 0.000 0.321 159 W C 0.336 176.844 176.519 -0.019 0.000 1.037 159 W CA -0.093 57.236 57.345 -0.026 0.000 1.220 159 W CB 1.122 30.561 29.460 -0.036 0.000 1.361 159 W HN 0.781 nan 8.180 nan 0.000 0.468 160 N N 2.297 121.108 118.700 0.185 0.000 2.721 160 N HA -0.260 4.482 4.740 0.004 0.000 0.249 160 N C 0.738 176.288 175.510 0.067 0.000 1.072 160 N CA 2.411 55.532 53.050 0.119 0.000 0.710 160 N CB -1.606 36.962 38.487 0.136 0.000 0.993 160 N HN 0.938 nan 8.380 nan 0.000 0.547 161 T N -3.161 111.411 114.554 0.031 0.000 4.210 161 T HA 0.039 4.391 4.350 0.004 0.000 0.329 161 T C 1.942 176.656 174.700 0.023 0.000 0.793 161 T CA 2.372 64.477 62.100 0.009 0.000 1.935 161 T CB -1.760 67.111 68.868 0.005 0.000 1.918 161 T HN 1.887 nan 8.240 nan 0.000 0.875 162 G N -1.650 107.180 108.800 0.050 0.000 2.232 162 G HA2 -0.058 3.905 3.960 0.004 0.000 0.226 162 G HA3 -0.058 3.905 3.960 0.004 0.000 0.226 162 G C 1.496 176.425 174.900 0.048 0.000 0.996 162 G CA 1.060 46.188 45.100 0.047 0.000 0.626 162 G HN 1.595 nan 8.290 nan 0.000 0.509 163 S N -0.380 115.350 115.700 0.051 0.000 2.359 163 S HA 0.022 4.495 4.470 0.004 0.000 0.224 163 S C 1.010 175.636 174.600 0.044 0.000 1.035 163 S CA 1.331 59.557 58.200 0.043 0.000 1.018 163 S CB -0.025 63.204 63.200 0.047 0.000 0.876 163 S HN 0.800 nan 8.310 nan 0.000 0.448 164 L N 2.610 123.876 121.223 0.072 0.000 2.282 164 L HA 0.356 4.698 4.340 0.004 0.000 0.287 164 L C 0.673 177.570 176.870 0.045 0.000 1.075 164 L CA -0.076 54.794 54.840 0.050 0.000 0.839 164 L CB 0.396 42.501 42.059 0.077 0.000 1.219 164 L HN 0.147 nan 8.230 nan 0.000 0.434 165 S N 0.096 115.795 115.700 -0.001 0.000 2.559 165 S HA 0.145 4.618 4.470 0.004 0.000 0.226 165 S C 0.523 175.081 174.600 -0.070 0.000 1.030 165 S CA 0.160 58.350 58.200 -0.015 0.000 0.956 165 S CB -0.152 63.045 63.200 -0.005 0.000 0.900 165 S HN 0.615 nan 8.310 nan 0.000 0.510 166 S N 1.625 117.275 115.700 -0.083 0.000 2.481 166 S HA 0.573 5.046 4.470 0.004 0.000 0.276 166 S C 1.083 175.577 174.600 -0.176 0.000 1.247 166 S CA 0.066 58.201 58.200 -0.108 0.000 1.053 166 S CB 0.227 63.381 63.200 -0.077 0.000 0.925 166 S HN 1.508 nan 8.310 nan 0.000 0.491 167 G N 1.835 110.499 108.800 -0.225 0.000 2.225 167 G HA2 -0.199 3.764 3.960 0.004 0.000 0.264 167 G HA3 -0.199 3.764 3.960 0.004 0.000 0.264 167 G C -0.144 174.459 174.900 -0.495 0.000 1.060 167 G CA -0.051 44.841 45.100 -0.347 0.000 0.833 167 G HN 1.090 nan 8.290 nan 0.000 0.498 168 V N 2.343 121.994 119.914 -0.440 0.000 2.383 168 V HA 0.414 4.536 4.120 0.004 0.000 0.275 168 V C 0.104 175.980 176.094 -0.363 0.000 1.036 168 V CA -0.790 61.293 62.300 -0.361 0.000 0.889 168 V CB 1.240 32.985 31.823 -0.131 0.000 0.985 168 V HN 0.389 nan 8.190 nan 0.000 0.459 169 H N 2.754 121.777 119.070 -0.077 0.000 2.638 169 H HA 0.370 4.928 4.556 0.004 0.000 0.303 169 H C -0.173 175.101 175.328 -0.091 0.000 1.034 169 H CA -0.349 55.590 56.048 -0.182 0.000 1.225 169 H CB 1.586 31.203 29.762 -0.241 0.000 1.394 169 H HN 0.487 nan 8.280 nan 0.000 0.477 170 T N 5.273 119.824 114.554 -0.004 0.000 2.743 170 T HA 0.276 4.628 4.350 0.004 0.000 0.292 170 T C 0.349 175.035 174.700 -0.023 0.000 0.972 170 T CA -0.420 61.750 62.100 0.117 0.000 0.967 170 T CB 0.068 69.001 68.868 0.109 0.000 0.926 170 T HN 0.165 nan 8.240 nan 0.000 0.459 171 F N 4.231 124.248 119.950 0.112 0.000 2.368 171 F HA 0.446 4.975 4.527 0.004 0.000 0.315 171 F C -1.394 174.452 175.800 0.077 0.000 1.145 171 F CA -2.224 55.825 58.000 0.083 0.000 1.095 171 F CB 0.068 39.111 39.000 0.071 0.000 1.286 171 F HN 0.321 nan 8.300 nan 0.000 0.530 172 P HA 0.268 nan 4.420 nan 0.000 0.280 172 P C -1.049 176.360 177.300 0.182 0.000 1.244 172 P CA -0.316 62.884 63.100 0.167 0.000 0.784 172 P CB 0.968 32.746 31.700 0.130 0.000 0.913 173 A N 3.286 126.203 122.820 0.162 0.000 2.448 173 A HA 0.424 4.746 4.320 0.004 0.000 0.239 173 A C 0.493 178.193 177.584 0.193 0.000 1.080 173 A CA -0.215 51.939 52.037 0.194 0.000 0.779 173 A CB -0.081 19.029 19.000 0.183 0.000 1.026 173 A HN 0.492 nan 8.150 nan 0.000 0.499 174 V N -0.837 119.195 119.914 0.197 0.000 2.919 174 V HA 0.838 4.961 4.120 0.004 0.000 0.316 174 V C -0.517 175.660 176.094 0.138 0.000 1.077 174 V CA -0.962 61.424 62.300 0.144 0.000 0.977 174 V CB 1.395 33.269 31.823 0.086 0.000 1.039 174 V HN 0.994 nan 8.190 nan 0.000 0.441 175 L N 2.615 123.859 121.223 0.036 0.000 2.386 175 L HA 0.758 5.100 4.340 0.004 0.000 0.271 175 L C -0.651 176.152 176.870 -0.112 0.000 0.993 175 L CA -0.044 54.711 54.840 -0.143 0.000 0.819 175 L CB 1.944 43.880 42.059 -0.205 0.000 1.294 175 L HN 1.045 nan 8.230 nan 0.000 0.414 176 Q N 2.759 122.470 119.800 -0.148 0.000 2.371 176 Q HA 0.465 4.808 4.340 0.004 0.000 0.244 176 Q C -0.809 175.127 176.000 -0.107 0.000 0.882 176 Q CA -0.433 55.314 55.803 -0.093 0.000 0.866 176 Q CB 1.172 29.879 28.738 -0.052 0.000 1.399 176 Q HN 0.608 nan 8.270 nan 0.000 0.432 177 S N 2.266 117.907 115.700 -0.098 0.000 3.783 177 S HA -0.197 4.276 4.470 0.004 0.000 0.360 177 S C -0.183 174.336 174.600 -0.134 0.000 1.006 177 S CA 1.234 59.376 58.200 -0.096 0.000 1.115 177 S CB -1.538 61.619 63.200 -0.072 0.000 0.893 177 S HN 1.097 nan 8.310 nan 0.000 0.475 178 D N -1.436 118.865 120.400 -0.166 0.000 3.046 178 D HA -0.191 4.452 4.640 0.004 0.000 0.210 178 D C -0.193 176.002 176.300 -0.175 0.000 1.124 178 D CA 1.655 55.538 54.000 -0.195 0.000 0.986 178 D CB -0.716 39.925 40.800 -0.265 0.000 1.118 178 D HN 0.670 nan 8.370 nan 0.000 0.416 179 L N 0.394 121.485 121.223 -0.220 0.000 2.365 179 L HA 0.559 4.901 4.340 0.004 0.000 0.273 179 L C -0.091 176.571 176.870 -0.347 0.000 1.000 179 L CA -1.030 53.705 54.840 -0.175 0.000 0.819 179 L CB 1.084 43.097 42.059 -0.075 0.000 1.284 179 L HN -0.109 nan 8.230 nan 0.000 0.418 180 Y N 0.530 120.619 120.300 -0.352 0.000 2.458 180 Y HA 0.630 5.182 4.550 0.003 0.000 0.322 180 Y C 0.606 176.265 175.900 -0.402 0.000 1.259 180 Y CA -0.465 57.342 58.100 -0.488 0.000 1.302 180 Y CB 1.999 39.925 38.460 -0.891 0.000 1.314 180 Y HN 0.464 nan 8.280 nan 0.000 0.509 181 T N 2.415 117.024 114.554 0.090 0.000 3.097 181 T HA 0.609 4.961 4.350 0.004 0.000 0.332 181 T C -1.990 172.882 174.700 0.286 0.000 1.269 181 T CA -0.723 61.523 62.100 0.244 0.000 1.076 181 T CB 0.773 69.732 68.868 0.151 0.000 1.209 181 T HN 0.808 nan 8.240 nan 0.000 0.474 182 L N 2.234 123.648 121.223 0.319 0.000 2.469 182 L HA 0.928 5.270 4.340 0.004 0.000 0.256 182 L C -1.316 175.671 176.870 0.195 0.000 1.006 182 L CA -0.591 54.400 54.840 0.252 0.000 0.832 182 L CB 2.046 44.276 42.059 0.285 0.000 1.421 182 L HN 0.715 nan 8.230 nan 0.000 0.410 183 S N 1.040 116.861 115.700 0.202 0.000 2.568 183 S HA 0.803 5.276 4.470 0.004 0.000 0.302 183 S C -1.067 173.738 174.600 0.341 0.000 1.082 183 S CA -0.325 57.992 58.200 0.196 0.000 1.009 183 S CB 1.851 65.087 63.200 0.060 0.000 1.069 183 S HN 0.802 nan 8.310 nan 0.000 0.500 184 S N 1.130 117.042 115.700 0.354 0.000 2.564 184 S HA 0.836 5.308 4.470 0.004 0.000 0.274 184 S C -1.233 173.705 174.600 0.564 0.000 1.124 184 S CA -0.401 58.092 58.200 0.488 0.000 0.869 184 S CB 1.370 64.823 63.200 0.423 0.000 1.105 184 S HN 1.055 nan 8.310 nan 0.000 0.472 185 S N 1.279 117.264 115.700 0.475 0.000 2.638 185 S HA 0.888 5.360 4.470 0.004 0.000 0.274 185 S C -1.425 172.922 174.600 -0.421 0.000 1.157 185 S CA -0.767 57.506 58.200 0.121 0.000 0.826 185 S CB 1.437 64.751 63.200 0.189 0.000 1.139 185 S HN 1.261 nan 8.310 nan 0.000 0.474 186 V N 0.929 120.400 119.914 -0.738 0.000 2.852 186 V HA 0.599 4.722 4.120 0.004 0.000 0.300 186 V C -1.405 174.383 176.094 -0.510 0.000 1.205 186 V CA -0.242 61.552 62.300 -0.845 0.000 0.940 186 V CB 2.295 33.191 31.823 -1.545 0.000 1.047 186 V HN 1.161 nan 8.190 nan 0.000 0.429 187 T N 5.858 120.218 114.554 -0.324 0.000 2.781 187 T HA 0.495 4.847 4.350 0.004 0.000 0.305 187 T C -0.261 174.335 174.700 -0.174 0.000 1.001 187 T CA -0.238 61.741 62.100 -0.201 0.000 0.950 187 T CB 0.904 69.708 68.868 -0.105 0.000 0.955 187 T HN 1.004 nan 8.240 nan 0.000 0.471 188 V N 2.004 121.821 119.914 -0.162 0.000 2.481 188 V HA 0.668 4.790 4.120 0.004 0.000 0.286 188 V C -2.598 173.485 176.094 -0.019 0.000 1.042 188 V CA -3.063 59.185 62.300 -0.085 0.000 0.928 188 V CB 1.119 32.902 31.823 -0.066 0.000 0.986 188 V HN 0.481 nan 8.190 nan 0.000 0.462 189 P HA 0.127 nan 4.420 nan 0.000 0.271 189 P C 1.117 178.453 177.300 0.059 0.000 1.226 189 P CA 0.635 63.749 63.100 0.022 0.000 0.765 189 P CB 1.355 33.064 31.700 0.015 0.000 0.835 190 S N 3.809 119.549 115.700 0.068 0.000 2.411 190 S HA -0.364 4.108 4.470 0.004 0.000 0.293 190 S C 1.868 176.530 174.600 0.102 0.000 1.146 190 S CA 2.452 60.711 58.200 0.098 0.000 1.337 190 S CB -2.376 60.864 63.200 0.067 0.000 1.258 190 S HN 0.547 nan 8.310 nan 0.000 0.453 191 S N 2.218 117.956 115.700 0.063 0.000 2.414 191 S HA -0.261 4.212 4.470 0.004 0.000 0.241 191 S C 2.235 176.871 174.600 0.060 0.000 1.079 191 S CA 2.300 60.528 58.200 0.047 0.000 1.087 191 S CB -1.822 61.398 63.200 0.033 0.000 0.927 191 S HN 0.965 nan 8.310 nan 0.000 0.456 192 T N -2.741 111.866 114.554 0.088 0.000 2.821 192 T HA -0.078 4.274 4.350 0.004 0.000 0.267 192 T C 0.272 175.081 174.700 0.181 0.000 1.046 192 T CA 0.731 62.898 62.100 0.111 0.000 1.139 192 T CB -0.257 68.674 68.868 0.105 0.000 0.871 192 T HN 0.564 nan 8.240 nan 0.000 0.454 193 W N 3.158 124.462 121.300 0.007 0.000 2.666 193 W HA 0.511 5.174 4.660 0.004 0.000 0.334 193 W C -2.353 174.174 176.519 0.014 0.000 1.051 193 W CA -2.489 54.865 57.345 0.014 0.000 1.224 193 W CB 1.874 31.344 29.460 0.016 0.000 1.405 193 W HN -0.185 nan 8.180 nan 0.000 0.513 194 P HA -0.005 nan 4.420 nan 0.000 0.256 194 P C 1.030 178.092 177.300 -0.396 0.000 1.384 194 P CA 0.488 62.922 63.100 -1.109 0.000 0.879 194 P CB 0.745 31.680 31.700 -1.275 0.000 1.403 195 S N -0.181 115.403 115.700 -0.193 0.000 2.383 195 S HA -0.125 4.348 4.470 0.004 0.000 0.229 195 S C 0.913 175.491 174.600 -0.036 0.000 1.030 195 S CA 1.118 59.265 58.200 -0.088 0.000 1.002 195 S CB -0.186 62.991 63.200 -0.038 0.000 0.829 195 S HN 0.242 nan 8.310 nan 0.000 0.467 196 E N 0.208 120.419 120.200 0.018 0.000 2.222 196 E HA 0.419 4.771 4.350 0.004 0.000 0.267 196 E C -0.942 175.744 176.600 0.143 0.000 0.963 196 E CA -0.398 56.050 56.400 0.080 0.000 0.837 196 E CB 1.648 31.418 29.700 0.115 0.000 1.183 196 E HN 0.110 nan 8.360 nan 0.000 0.403 197 T N 0.891 115.531 114.554 0.143 0.000 2.771 197 T HA 0.437 4.789 4.350 0.004 0.000 0.291 197 T C -0.557 174.287 174.700 0.239 0.000 0.954 197 T CA -0.689 61.524 62.100 0.187 0.000 1.045 197 T CB 0.689 69.628 68.868 0.118 0.000 0.917 197 T HN 0.154 nan 8.240 nan 0.000 0.484 198 V N 4.181 124.292 119.914 0.328 0.000 2.409 198 V HA 0.474 4.596 4.120 0.004 0.000 0.291 198 V C 0.193 176.427 176.094 0.233 0.000 1.020 198 V CA -0.682 61.779 62.300 0.267 0.000 0.848 198 V CB 1.599 33.538 31.823 0.193 0.000 0.990 198 V HN 1.039 nan 8.190 nan 0.000 0.430 199 T N 3.241 117.906 114.554 0.185 0.000 2.856 199 T HA 0.393 4.746 4.350 0.004 0.000 0.283 199 T C -0.441 174.229 174.700 -0.049 0.000 1.008 199 T CA -0.423 61.721 62.100 0.073 0.000 0.997 199 T CB 1.541 70.428 68.868 0.031 0.000 0.992 199 T HN 0.857 nan 8.240 nan 0.000 0.454 200 c N 4.123 122.552 118.600 -0.286 0.000 2.271 200 c HA 0.650 5.223 4.570 0.004 0.000 0.323 200 c C -0.579 173.238 174.090 -0.455 0.000 1.245 200 c CA -1.027 54.855 56.329 -0.746 0.000 1.548 200 c CB -1.643 40.230 42.510 -1.061 0.000 2.214 200 c HN 0.878 nan 8.230 nan 0.000 0.477 201 N N 3.635 122.094 118.700 -0.401 0.000 2.426 201 N HA 0.611 5.353 4.740 0.004 0.000 0.275 201 N C -0.993 174.363 175.510 -0.256 0.000 1.019 201 N CA -0.433 52.468 53.050 -0.249 0.000 0.941 201 N CB 1.751 40.140 38.487 -0.164 0.000 1.123 201 N HN 0.542 nan 8.380 nan 0.000 0.486 202 V N 0.887 120.677 119.914 -0.206 0.000 2.483 202 V HA 0.789 4.911 4.120 0.004 0.000 0.297 202 V C -0.447 175.564 176.094 -0.139 0.000 1.027 202 V CA -0.853 61.331 62.300 -0.193 0.000 0.855 202 V CB 1.347 33.038 31.823 -0.218 0.000 0.995 202 V HN 0.828 nan 8.190 nan 0.000 0.424 203 A N 3.010 125.763 122.820 -0.113 0.000 2.342 203 A HA 0.781 5.103 4.320 0.004 0.000 0.323 203 A C -1.011 176.564 177.584 -0.016 0.000 1.125 203 A CA -0.481 51.520 52.037 -0.060 0.000 0.785 203 A CB 0.914 19.881 19.000 -0.055 0.000 1.221 203 A HN 0.972 nan 8.150 nan 0.000 0.463 204 H N 3.457 122.461 119.070 -0.111 0.000 2.736 204 H HA 0.435 4.994 4.556 0.005 0.000 0.271 204 H C -2.355 172.942 175.328 -0.051 0.000 1.184 204 H CA -2.113 53.875 56.048 -0.099 0.000 1.378 204 H CB 1.219 30.932 29.762 -0.081 0.000 1.428 204 H HN 0.330 nan 8.280 nan 0.000 0.500 205 P HA -0.243 nan 4.420 nan 0.000 0.215 205 P C 1.275 178.442 177.300 -0.222 0.000 1.163 205 P CA 2.327 65.335 63.100 -0.154 0.000 0.894 205 P CB 0.163 31.787 31.700 -0.128 0.000 0.791 206 A N -0.560 122.012 122.820 -0.413 0.000 2.131 206 A HA -0.171 4.152 4.320 0.004 0.000 0.220 206 A C 2.076 179.543 177.584 -0.194 0.000 1.158 206 A CA 2.240 54.080 52.037 -0.329 0.000 0.665 206 A CB -1.224 17.548 19.000 -0.381 0.000 0.795 206 A HN 0.399 nan 8.150 nan 0.000 0.460 207 S N -3.654 111.949 115.700 -0.162 0.000 2.578 207 S HA 0.281 4.754 4.470 0.004 0.000 0.228 207 S C 0.616 175.234 174.600 0.029 0.000 1.022 207 S CA 0.849 59.073 58.200 0.041 0.000 0.967 207 S CB 0.018 63.359 63.200 0.235 0.000 0.914 207 S HN 0.890 nan 8.310 nan 0.000 0.515 208 S N 1.186 116.881 115.700 -0.008 0.000 3.593 208 S HA -0.128 4.344 4.470 0.004 0.000 0.301 208 S C 0.288 174.896 174.600 0.013 0.000 1.209 208 S CA 0.907 59.104 58.200 -0.004 0.000 0.878 208 S CB -2.728 60.471 63.200 -0.003 0.000 1.000 208 S HN 1.187 nan 8.310 nan 0.000 0.578 209 T N -1.153 113.423 114.554 0.037 0.000 2.925 209 T HA 0.771 5.123 4.350 0.004 0.000 0.285 209 T C -0.687 174.018 174.700 0.007 0.000 1.021 209 T CA -0.793 61.323 62.100 0.027 0.000 1.042 209 T CB 2.548 71.441 68.868 0.043 0.000 1.037 209 T HN 0.377 nan 8.240 nan 0.000 0.481 210 K N 0.936 121.326 120.400 -0.018 0.000 2.502 210 K HA 0.681 5.003 4.320 0.004 0.000 0.257 210 K C -2.074 174.492 176.600 -0.055 0.000 0.938 210 K CA -0.888 55.374 56.287 -0.041 0.000 0.819 210 K CB 2.301 34.778 32.500 -0.039 0.000 1.333 210 K HN 0.572 nan 8.250 nan 0.000 0.434 211 V N 3.104 122.969 119.914 -0.082 0.000 2.668 211 V HA 0.329 4.451 4.120 0.004 0.000 0.304 211 V C -1.530 174.498 176.094 -0.110 0.000 1.071 211 V CA -0.927 61.318 62.300 -0.092 0.000 0.894 211 V CB 2.007 33.761 31.823 -0.115 0.000 1.008 211 V HN 0.817 nan 8.190 nan 0.000 0.425 212 D N 3.872 124.218 120.400 -0.089 0.000 2.414 212 D HA 0.385 5.027 4.640 0.004 0.000 0.232 212 D C -0.503 175.749 176.300 -0.080 0.000 1.070 212 D CA -0.674 53.269 54.000 -0.095 0.000 0.839 212 D CB 2.583 43.346 40.800 -0.062 0.000 1.079 212 D HN 0.210 nan 8.370 nan 0.000 0.521 213 K N 1.721 122.058 120.400 -0.105 0.000 2.240 213 K HA 0.145 4.468 4.320 0.004 0.000 0.271 213 K C -0.225 176.364 176.600 -0.018 0.000 1.018 213 K CA -0.636 55.614 56.287 -0.062 0.000 0.874 213 K CB 1.122 33.575 32.500 -0.079 0.000 1.098 213 K HN 0.133 nan 8.250 nan 0.000 0.458 214 K N 4.889 125.307 120.400 0.030 0.000 2.349 214 K HA 0.123 4.445 4.320 0.004 0.000 0.288 214 K C -0.328 176.347 176.600 0.126 0.000 1.058 214 K CA -0.529 55.809 56.287 0.085 0.000 0.953 214 K CB 0.271 32.824 32.500 0.087 0.000 0.997 214 K HN 0.639 nan 8.250 nan 0.000 0.477 215 I N 5.592 126.269 120.570 0.178 0.000 2.301 215 I HA 0.156 4.328 4.170 0.004 0.000 0.292 215 I C -0.715 175.642 176.117 0.400 0.000 1.046 215 I CA -0.325 61.104 61.300 0.215 0.000 1.282 215 I CB 0.835 38.928 38.000 0.156 0.000 1.409 215 I HN 0.291 nan 8.210 nan 0.000 0.484 216 V N 5.601 125.733 119.914 0.363 0.000 2.919 216 V HA 0.803 4.925 4.120 0.004 0.000 0.316 216 V C -2.242 174.112 176.094 0.433 0.000 1.077 216 V CA -1.478 61.069 62.300 0.411 0.000 0.977 216 V CB 1.019 32.958 31.823 0.194 0.000 1.039 216 V HN 0.752 nan 8.190 nan 0.000 0.441 217 P HA 0.000 nan 4.420 nan 0.000 0.216 217 P CA 0.000 63.278 63.100 0.296 0.000 0.800 217 P CB 0.000 31.739 31.700 0.066 0.000 0.726