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 3oh7_1_Q DATA FIRST_RESID 6 DATA SEQUENCE RMKYRKQQRG RLKGATKGGD YVAFGDYGLV ALEPAWITAQ QIEAARVAMV DATA SEQUENCE RHFRRGGKIF IRIFPDKPYT KKPLEVRMGK GKGNVEGYVA VVKPGRVMFE DATA SEQUENCE VAGVTEEQAM EALRIAGHKL PIKTKIVRRD AYDEAQ 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.283 176.300 -0.029 0.000 0.893 6 R CA 0.000 56.066 56.100 -0.056 0.000 0.921 6 R CB 0.000 30.282 30.300 -0.029 0.000 0.687 7 M N -1.068 118.517 119.600 -0.026 0.000 1.764 7 M HA 0.320 4.800 4.480 -0.000 0.000 0.500 7 M C -0.224 176.080 176.300 0.007 0.000 2.213 7 M CA -0.631 54.664 55.300 -0.008 0.000 1.048 7 M CB -0.228 32.363 32.600 -0.016 0.000 3.769 7 M HN -0.050 nan 8.290 nan 0.000 0.895 8 K N 1.575 121.967 120.400 -0.013 0.000 2.625 8 K HA -0.229 4.091 4.320 -0.000 0.000 0.190 8 K C -0.734 175.900 176.600 0.056 0.000 1.403 8 K CA 1.645 57.912 56.287 -0.033 0.000 0.867 8 K CB -1.131 31.320 32.500 -0.081 0.000 0.664 8 K HN 0.563 nan 8.250 nan 0.000 1.001 9 Y N 0.086 120.394 120.300 0.014 0.000 2.385 9 Y HA 0.679 5.229 4.550 -0.000 0.000 0.341 9 Y C 0.343 176.255 175.900 0.020 0.000 0.965 9 Y CA -1.130 56.979 58.100 0.016 0.000 1.180 9 Y CB 0.987 39.453 38.460 0.010 0.000 1.139 9 Y HN 0.383 nan 8.280 nan 0.000 0.502 10 R N 2.595 123.244 120.500 0.247 0.000 2.810 10 R HA 0.476 4.816 4.340 -0.000 0.000 0.266 10 R C -1.696 174.660 176.300 0.094 0.000 1.061 10 R CA -1.565 54.641 56.100 0.177 0.000 0.943 10 R CB 1.712 32.121 30.300 0.180 0.000 1.237 10 R HN 0.754 nan 8.270 nan 0.000 0.459 11 K N 1.651 122.094 120.400 0.072 0.000 4.685 11 K HA -0.150 4.170 4.320 -0.000 0.000 0.926 11 K C -1.787 174.814 176.600 0.002 0.000 1.632 11 K CA 0.296 56.585 56.287 0.003 0.000 1.408 11 K CB -0.301 32.187 32.500 -0.020 0.000 2.811 11 K HN 0.728 nan 8.250 nan 0.000 0.212 12 Q N 3.133 122.924 119.800 -0.015 0.000 2.501 12 Q HA 0.404 4.744 4.340 -0.000 0.000 0.288 12 Q C -0.326 175.653 176.000 -0.036 0.000 1.051 12 Q CA -1.217 54.584 55.803 -0.003 0.000 0.788 12 Q CB 1.268 30.025 28.738 0.031 0.000 1.469 12 Q HN 0.541 nan 8.270 nan 0.000 0.416 13 Q N 0.093 119.884 119.800 -0.014 0.000 3.001 13 Q HA 0.034 4.374 4.340 -0.000 0.000 0.190 13 Q C 0.765 176.760 176.000 -0.008 0.000 1.201 13 Q CA 0.638 56.437 55.803 -0.006 0.000 1.308 13 Q CB 0.334 29.081 28.738 0.014 0.000 1.467 13 Q HN 0.616 nan 8.270 nan 0.000 0.706 14 R N -1.501 119.027 120.500 0.048 0.000 2.342 14 R HA 0.182 4.522 4.340 -0.000 0.000 0.179 14 R C -0.297 176.126 176.300 0.205 0.000 0.989 14 R CA 0.640 56.822 56.100 0.136 0.000 1.125 14 R CB 0.492 30.926 30.300 0.223 0.000 1.211 14 R HN 0.811 nan 8.270 nan 0.000 0.568 15 G N 2.724 111.619 108.800 0.158 0.000 3.295 15 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.627 15 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.627 15 G C -0.638 174.375 174.900 0.189 0.000 0.847 15 G CA 0.256 45.441 45.100 0.142 0.000 0.907 15 G HN 0.384 nan 8.290 nan 0.000 0.502 16 R N 1.588 122.162 120.500 0.124 0.000 2.734 16 R HA 0.312 4.652 4.340 -0.000 0.000 0.266 16 R C 1.012 177.380 176.300 0.113 0.000 1.044 16 R CA -0.470 55.692 56.100 0.104 0.000 1.128 16 R CB 0.119 30.451 30.300 0.053 0.000 1.010 16 R HN 0.517 nan 8.270 nan 0.000 0.461 17 L N 4.946 126.226 121.223 0.095 0.000 2.401 17 L HA 0.215 4.556 4.340 -0.000 0.000 0.283 17 L C 0.758 177.655 176.870 0.045 0.000 1.151 17 L CA -0.017 54.873 54.840 0.083 0.000 0.942 17 L CB 0.266 42.364 42.059 0.066 0.000 1.283 17 L HN 0.616 nan 8.230 nan 0.000 0.442 18 K N 1.633 122.060 120.400 0.045 0.000 2.868 18 K HA 0.358 4.678 4.320 -0.000 0.000 0.304 18 K C 0.772 177.386 176.600 0.023 0.000 1.007 18 K CA -0.406 55.899 56.287 0.030 0.000 1.123 18 K CB 0.370 32.888 32.500 0.030 0.000 1.408 18 K HN 0.618 nan 8.250 nan 0.000 0.522 19 G N 0.327 109.139 108.800 0.019 0.000 2.093 19 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.257 19 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.257 19 G C 0.440 175.350 174.900 0.017 0.000 1.004 19 G CA 0.623 45.732 45.100 0.016 0.000 0.949 19 G HN 0.579 nan 8.290 nan 0.000 0.400 20 A N 3.141 125.970 122.820 0.014 0.000 2.215 20 A HA 0.157 4.477 4.320 -0.000 0.000 0.208 20 A C 2.138 179.726 177.584 0.008 0.000 1.296 20 A CA 1.036 53.081 52.037 0.013 0.000 0.918 20 A CB -0.517 18.489 19.000 0.011 0.000 0.806 20 A HN 0.715 nan 8.150 nan 0.000 0.490 21 T N 0.213 114.772 114.554 0.009 0.000 3.052 21 T HA -0.126 4.224 4.350 -0.000 0.000 0.270 21 T C 1.140 175.837 174.700 -0.004 0.000 1.181 21 T CA 1.533 63.637 62.100 0.005 0.000 1.079 21 T CB -0.141 68.733 68.868 0.009 0.000 0.817 21 T HN 0.426 nan 8.240 nan 0.000 0.592 22 K N 0.273 120.668 120.400 -0.007 0.000 2.644 22 K HA 0.234 4.554 4.320 -0.000 0.000 0.198 22 K C 0.639 177.222 176.600 -0.029 0.000 1.113 22 K CA -0.121 56.152 56.287 -0.024 0.000 1.073 22 K CB 1.233 33.720 32.500 -0.022 0.000 0.811 22 K HN 0.217 nan 8.250 nan 0.000 0.508 23 G N 0.313 109.102 108.800 -0.017 0.000 3.714 23 G HA2 0.425 4.385 3.960 -0.000 0.000 0.276 23 G HA3 0.425 4.385 3.960 -0.000 0.000 0.276 23 G C 0.448 175.334 174.900 -0.023 0.000 1.058 23 G CA -0.226 44.863 45.100 -0.018 0.000 1.700 23 G HN 0.184 nan 8.290 nan 0.000 0.605 24 G N 0.803 109.574 108.800 -0.047 0.000 5.540 24 G HA2 0.145 4.105 3.960 -0.000 0.000 0.197 24 G HA3 0.145 4.105 3.960 -0.000 0.000 0.197 24 G C -0.175 174.668 174.900 -0.094 0.000 0.747 24 G CA -0.507 44.566 45.100 -0.045 0.000 0.706 24 G HN 0.319 nan 8.290 nan 0.000 0.292 25 D N 0.705 121.002 120.400 -0.171 0.000 2.002 25 D HA 0.397 5.037 4.640 -0.000 0.000 0.260 25 D C 0.387 176.543 176.300 -0.241 0.000 1.159 25 D CA 0.873 54.644 54.000 -0.381 0.000 0.961 25 D CB 0.101 40.623 40.800 -0.464 0.000 1.222 25 D HN 0.466 nan 8.370 nan 0.000 0.500 26 Y N -3.816 116.417 120.300 -0.112 0.000 2.662 26 Y HA 0.387 4.937 4.550 -0.000 0.000 0.334 26 Y C -0.899 174.993 175.900 -0.014 0.000 1.185 26 Y CA -1.570 56.483 58.100 -0.079 0.000 1.074 26 Y CB 0.145 38.491 38.460 -0.191 0.000 1.330 26 Y HN -0.007 nan 8.280 nan 0.000 0.458 27 V N 1.335 121.416 119.914 0.278 0.000 2.644 27 V HA 0.369 4.489 4.120 -0.000 0.000 0.305 27 V C 0.744 177.032 176.094 0.323 0.000 1.053 27 V CA 1.049 63.474 62.300 0.208 0.000 1.186 27 V CB 0.177 32.072 31.823 0.119 0.000 0.895 27 V HN 1.215 nan 8.190 nan 0.000 0.490 28 A N 2.671 125.649 122.820 0.263 0.000 2.377 28 A HA 0.588 4.908 4.320 -0.000 0.000 0.209 28 A C 0.458 178.051 177.584 0.016 0.000 1.359 28 A CA 0.076 52.281 52.037 0.279 0.000 1.026 28 A CB 0.261 19.525 19.000 0.440 0.000 1.224 28 A HN 0.598 nan 8.150 nan 0.000 0.528 29 F N -0.807 118.974 119.950 -0.281 0.000 3.248 29 F HA 0.628 5.155 4.527 -0.000 0.000 0.244 29 F C 1.708 177.196 175.800 -0.521 0.000 1.581 29 F CA -0.639 57.007 58.000 -0.590 0.000 0.959 29 F CB -0.735 37.480 39.000 -1.309 0.000 1.844 29 F HN 0.164 nan 8.300 nan 0.000 0.343 30 G N 0.620 109.100 108.800 -0.533 0.000 3.124 30 G HA2 -0.177 3.783 3.960 -0.000 0.000 1.009 30 G HA3 -0.177 3.783 3.960 -0.000 0.000 1.009 30 G C 0.280 175.151 174.900 -0.048 0.000 1.197 30 G CA 0.784 45.832 45.100 -0.087 0.000 1.561 30 G HN 0.595 nan 8.290 nan 0.000 0.898 31 D N -1.785 118.600 120.400 -0.025 0.000 2.338 31 D HA 0.081 4.721 4.640 -0.000 0.000 0.224 31 D C 0.237 176.288 176.300 -0.416 0.000 0.967 31 D CA 0.987 54.838 54.000 -0.248 0.000 0.896 31 D CB 0.363 40.971 40.800 -0.320 0.000 1.028 31 D HN 0.382 nan 8.370 nan 0.000 0.493 32 Y N 0.312 120.679 120.300 0.112 0.000 2.468 32 Y HA 0.562 5.112 4.550 0.000 0.000 0.342 32 Y C 0.787 176.770 175.900 0.137 0.000 1.021 32 Y CA -0.892 57.277 58.100 0.115 0.000 1.079 32 Y CB 2.484 41.013 38.460 0.115 0.000 1.226 32 Y HN -0.218 nan 8.280 nan 0.000 0.460 33 G N 1.551 110.523 108.800 0.285 0.000 2.519 33 G HA2 0.548 4.508 3.960 -0.000 0.000 0.307 33 G HA3 0.548 4.508 3.960 -0.000 0.000 0.307 33 G C -2.346 172.674 174.900 0.200 0.000 1.266 33 G CA -0.730 44.502 45.100 0.220 0.000 0.970 33 G HN 0.418 nan 8.290 nan 0.000 0.481 34 L N 2.196 123.549 121.223 0.217 0.000 2.276 34 L HA 0.666 5.006 4.340 -0.000 0.000 0.286 34 L C -0.268 176.702 176.870 0.166 0.000 1.024 34 L CA -1.041 53.919 54.840 0.201 0.000 0.826 34 L CB 1.140 43.369 42.059 0.283 0.000 1.211 34 L HN 0.331 nan 8.230 nan 0.000 0.422 35 V N 5.900 125.879 119.914 0.109 0.000 2.483 35 V HA 0.845 4.965 4.120 -0.000 0.000 0.295 35 V C 0.434 176.564 176.094 0.059 0.000 1.035 35 V CA -0.320 62.023 62.300 0.073 0.000 0.896 35 V CB 1.603 33.459 31.823 0.055 0.000 0.986 35 V HN 1.031 nan 8.190 nan 0.000 0.447 36 A N 5.529 128.377 122.820 0.046 0.000 2.425 36 A HA 0.517 4.837 4.320 -0.000 0.000 0.242 36 A C 0.470 178.068 177.584 0.023 0.000 1.077 36 A CA 0.085 52.144 52.037 0.037 0.000 0.781 36 A CB 0.440 19.458 19.000 0.031 0.000 1.020 36 A HN 1.037 nan 8.150 nan 0.000 0.494 37 L N -0.253 120.980 121.223 0.016 0.000 2.803 37 L HA 0.241 4.581 4.340 -0.000 0.000 0.246 37 L C 0.148 177.020 176.870 0.004 0.000 1.100 37 L CA 0.395 55.240 54.840 0.008 0.000 0.919 37 L CB 0.289 42.349 42.059 0.003 0.000 1.285 37 L HN 0.837 nan 8.230 nan 0.000 0.522 38 E N -0.053 120.148 120.200 0.002 0.000 2.369 38 E HA 0.363 4.713 4.350 -0.000 0.000 0.270 38 E C -2.613 173.988 176.600 0.002 0.000 0.909 38 E CA -2.105 54.293 56.400 -0.003 0.000 0.775 38 E CB 1.497 31.190 29.700 -0.013 0.000 1.270 38 E HN -0.215 nan 8.360 nan 0.000 0.445 39 P HA 0.383 nan 4.420 nan 0.000 0.275 39 P C -1.218 176.079 177.300 -0.006 0.000 1.228 39 P CA -0.186 62.919 63.100 0.008 0.000 0.786 39 P CB 1.151 32.853 31.700 0.003 0.000 0.927 40 A N 1.800 124.639 122.820 0.032 0.000 2.586 40 A HA 0.498 4.818 4.320 -0.000 0.000 0.291 40 A C -1.851 175.846 177.584 0.189 0.000 1.062 40 A CA -0.727 51.319 52.037 0.016 0.000 0.666 40 A CB 0.571 19.578 19.000 0.013 0.000 1.281 40 A HN 0.334 nan 8.150 nan 0.000 0.421 41 W N 1.270 122.570 121.300 0.001 0.000 2.387 41 W HA 0.552 5.212 4.660 -0.000 0.000 0.310 41 W C -0.570 175.930 176.519 -0.031 0.000 1.181 41 W CA -0.963 56.379 57.345 -0.006 0.000 1.333 41 W CB 0.266 29.732 29.460 0.009 0.000 1.286 41 W HN 0.360 nan 8.180 nan 0.000 0.455 42 I N 3.251 123.930 120.570 0.181 0.000 2.428 42 I HA 0.151 4.321 4.170 -0.000 0.000 0.289 42 I C 1.185 177.334 176.117 0.053 0.000 1.019 42 I CA -0.124 61.233 61.300 0.094 0.000 1.351 42 I CB 0.878 38.926 38.000 0.080 0.000 1.412 42 I HN 0.274 nan 8.210 nan 0.000 0.513 43 T N 2.440 117.005 114.554 0.018 0.000 2.918 43 T HA 0.550 4.900 4.350 -0.000 0.000 0.283 43 T C 1.259 175.947 174.700 -0.021 0.000 1.001 43 T CA -0.265 61.821 62.100 -0.024 0.000 1.041 43 T CB 1.427 70.257 68.868 -0.064 0.000 1.028 43 T HN 0.618 nan 8.240 nan 0.000 0.511 44 A N 1.611 124.408 122.820 -0.038 0.000 1.917 44 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 44 A C 2.465 180.044 177.584 -0.009 0.000 1.182 44 A CA 1.809 53.821 52.037 -0.042 0.000 0.633 44 A CB -0.943 18.034 19.000 -0.039 0.000 0.819 44 A HN 0.919 nan 8.150 nan 0.000 0.448 45 Q N -0.218 119.576 119.800 -0.009 0.000 2.124 45 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 45 Q C 1.945 177.947 176.000 0.003 0.000 0.977 45 Q CA 1.846 57.646 55.803 -0.005 0.000 0.850 45 Q CB -0.648 28.081 28.738 -0.016 0.000 0.901 45 Q HN 0.863 nan 8.270 nan 0.000 0.429 46 Q N 0.396 120.200 119.800 0.008 0.000 2.083 46 Q HA 0.009 4.349 4.340 -0.000 0.000 0.198 46 Q C 2.337 178.372 176.000 0.059 0.000 0.969 46 Q CA 0.784 56.601 55.803 0.023 0.000 0.838 46 Q CB -0.072 28.684 28.738 0.030 0.000 0.900 46 Q HN 0.325 nan 8.270 nan 0.000 0.436 47 I N 0.914 121.537 120.570 0.089 0.000 2.099 47 I HA -0.325 3.845 4.170 -0.000 0.000 0.239 47 I C 2.509 178.703 176.117 0.128 0.000 1.066 47 I CA 1.537 62.943 61.300 0.176 0.000 1.324 47 I CB -0.215 37.861 38.000 0.127 0.000 1.037 47 I HN 0.222 nan 8.210 nan 0.000 0.401 48 E N 1.405 121.644 120.200 0.066 0.000 2.097 48 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 48 E C 1.966 178.572 176.600 0.010 0.000 1.000 48 E CA 1.857 58.281 56.400 0.040 0.000 0.804 48 E CB -0.246 29.467 29.700 0.021 0.000 0.740 48 E HN 0.449 nan 8.360 nan 0.000 0.454 49 A N 1.253 124.072 122.820 -0.002 0.000 1.842 49 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 49 A C 2.593 180.132 177.584 -0.075 0.000 1.206 49 A CA 2.977 54.995 52.037 -0.031 0.000 0.630 49 A CB -1.637 17.347 19.000 -0.026 0.000 0.839 49 A HN 0.507 nan 8.150 nan 0.000 0.447 50 A N -0.607 122.143 122.820 -0.116 0.000 1.896 50 A HA -0.300 4.020 4.320 -0.000 0.000 0.220 50 A C 2.226 179.652 177.584 -0.264 0.000 1.206 50 A CA 2.469 54.331 52.037 -0.291 0.000 0.647 50 A CB -0.761 17.879 19.000 -0.599 0.000 0.828 50 A HN 0.617 nan 8.150 nan 0.000 0.455 51 R N -0.691 119.740 120.500 -0.115 0.000 2.196 51 R HA -0.213 4.127 4.340 -0.000 0.000 0.227 51 R C 2.257 178.508 176.300 -0.082 0.000 1.108 51 R CA 3.032 59.115 56.100 -0.029 0.000 0.884 51 R CB -0.890 29.444 30.300 0.056 0.000 0.839 51 R HN 0.643 nan 8.270 nan 0.000 0.431 52 V N 0.122 119.999 119.914 -0.063 0.000 2.392 52 V HA -0.180 3.940 4.120 -0.000 0.000 0.249 52 V C 2.209 178.234 176.094 -0.115 0.000 1.059 52 V CA 2.220 64.476 62.300 -0.074 0.000 1.051 52 V CB -0.938 30.856 31.823 -0.048 0.000 0.658 52 V HN 0.570 nan 8.190 nan 0.000 0.455 53 A N -0.068 122.680 122.820 -0.121 0.000 1.915 53 A HA -0.326 3.994 4.320 -0.000 0.000 0.220 53 A C 2.244 179.718 177.584 -0.183 0.000 1.198 53 A CA 3.002 54.959 52.037 -0.133 0.000 0.647 53 A CB -0.726 18.191 19.000 -0.139 0.000 0.825 53 A HN 0.659 nan 8.150 nan 0.000 0.456 54 M N -1.048 118.406 119.600 -0.244 0.000 2.200 54 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 54 M C 2.215 178.133 176.300 -0.637 0.000 1.074 54 M CA 2.223 57.285 55.300 -0.397 0.000 1.098 54 M CB -0.478 31.949 32.600 -0.288 0.000 1.268 54 M HN 0.417 nan 8.290 nan 0.000 0.432 55 V N -0.217 119.445 119.914 -0.420 0.000 2.527 55 V HA -0.330 3.790 4.120 -0.000 0.000 0.255 55 V C 2.243 178.185 176.094 -0.253 0.000 1.081 55 V CA 2.200 64.314 62.300 -0.311 0.000 1.092 55 V CB -0.556 31.218 31.823 -0.081 0.000 0.673 55 V HN 0.522 nan 8.190 nan 0.000 0.470 56 R N -0.096 120.279 120.500 -0.208 0.000 2.062 56 R HA -0.094 4.246 4.340 -0.000 0.000 0.229 56 R C 2.490 178.715 176.300 -0.124 0.000 1.128 56 R CA 2.130 58.159 56.100 -0.119 0.000 0.960 56 R CB -1.172 29.080 30.300 -0.080 0.000 0.855 56 R HN 0.838 nan 8.270 nan 0.000 0.432 57 H N -0.492 118.410 119.070 -0.280 0.000 2.491 57 H HA -0.100 4.456 4.556 -0.000 0.000 0.290 57 H C -0.542 174.734 175.328 -0.088 0.000 1.050 57 H CA 1.151 57.080 56.048 -0.198 0.000 1.309 57 H CB 0.149 29.787 29.762 -0.207 0.000 1.392 57 H HN 0.158 nan 8.280 nan 0.000 0.554 58 F N 1.173 121.034 119.950 -0.149 0.000 2.531 58 F HA 0.355 4.882 4.527 -0.000 0.000 0.333 58 F C -0.133 175.616 175.800 -0.086 0.000 1.292 58 F CA -1.676 56.212 58.000 -0.187 0.000 1.184 58 F CB -0.562 38.357 39.000 -0.136 0.000 1.426 58 F HN -0.148 nan 8.300 nan 0.000 0.559 59 R N 1.200 121.745 120.500 0.075 0.000 2.505 59 R HA -0.047 4.293 4.340 -0.000 0.000 0.274 59 R C 0.555 176.915 176.300 0.100 0.000 0.955 59 R CA 0.102 56.239 56.100 0.061 0.000 1.109 59 R CB 0.209 30.519 30.300 0.017 0.000 0.890 59 R HN 0.839 nan 8.270 nan 0.000 0.415 60 R N 1.674 122.228 120.500 0.090 0.000 2.557 60 R HA -0.211 4.129 4.340 -0.000 0.000 0.289 60 R C -0.937 175.406 176.300 0.072 0.000 1.001 60 R CA 1.080 57.222 56.100 0.070 0.000 0.869 60 R CB -1.442 28.879 30.300 0.036 0.000 2.320 60 R HN 1.103 nan 8.270 nan 0.000 0.517 61 G N 1.128 109.983 108.800 0.091 0.000 2.430 61 G HA2 0.504 4.464 3.960 -0.000 0.000 0.300 61 G HA3 0.504 4.464 3.960 -0.000 0.000 0.300 61 G C 0.441 175.300 174.900 -0.069 0.000 1.330 61 G CA -0.140 44.947 45.100 -0.022 0.000 0.813 61 G HN 0.909 nan 8.290 nan 0.000 0.487 62 G N -0.220 108.426 108.800 -0.257 0.000 2.475 62 G HA2 0.126 4.086 3.960 -0.000 0.000 1.007 62 G HA3 0.126 4.086 3.960 -0.000 0.000 1.007 62 G C 0.368 175.255 174.900 -0.021 0.000 1.361 62 G CA 1.566 46.545 45.100 -0.202 0.000 0.856 62 G HN 1.540 nan 8.290 nan 0.000 0.569 63 K N -1.435 118.982 120.400 0.028 0.000 2.543 63 K HA 0.585 4.905 4.320 -0.000 0.000 0.255 63 K C -1.209 175.380 176.600 -0.018 0.000 0.934 63 K CA -0.807 55.462 56.287 -0.030 0.000 0.810 63 K CB 1.256 33.670 32.500 -0.143 0.000 1.315 63 K HN 0.451 nan 8.250 nan 0.000 0.433 64 I N 4.424 124.938 120.570 -0.093 0.000 2.362 64 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 64 I C -0.974 175.021 176.117 -0.204 0.000 0.994 64 I CA -0.700 60.603 61.300 0.005 0.000 1.158 64 I CB 1.028 39.103 38.000 0.126 0.000 1.315 64 I HN 0.451 nan 8.210 nan 0.000 0.451 65 F N 6.963 126.974 119.950 0.102 0.000 2.385 65 F HA 0.443 4.970 4.527 0.000 0.000 0.360 65 F C 0.500 176.280 175.800 -0.034 0.000 1.122 65 F CA -0.845 57.136 58.000 -0.031 0.000 1.090 65 F CB 0.909 39.831 39.000 -0.130 0.000 1.150 65 F HN 0.322 nan 8.300 nan 0.000 0.472 66 I N 1.348 121.947 120.570 0.050 0.000 2.361 66 I HA 0.479 4.649 4.170 -0.000 0.000 0.282 66 I C 0.601 176.615 176.117 -0.171 0.000 1.075 66 I CA -0.505 60.747 61.300 -0.079 0.000 1.205 66 I CB 1.070 39.087 38.000 0.028 0.000 1.406 66 I HN 0.629 nan 8.210 nan 0.000 0.481 67 R N 4.739 125.089 120.500 -0.250 0.000 2.276 67 R HA 0.223 4.563 4.340 -0.000 0.000 0.203 67 R C 0.688 176.886 176.300 -0.170 0.000 1.017 67 R CA 0.629 56.601 56.100 -0.214 0.000 1.010 67 R CB -0.066 30.105 30.300 -0.214 0.000 0.900 67 R HN 0.752 nan 8.270 nan 0.000 0.469 68 I N -2.980 117.466 120.570 -0.207 0.000 2.577 68 I HA 0.534 4.704 4.170 -0.000 0.000 0.305 68 I C -0.829 175.307 176.117 0.033 0.000 0.986 68 I CA -0.932 60.306 61.300 -0.104 0.000 1.189 68 I CB 1.470 39.375 38.000 -0.157 0.000 1.355 68 I HN -0.255 nan 8.210 nan 0.000 0.476 69 F N 5.443 125.331 119.950 -0.104 0.000 2.605 69 F HA 0.528 5.055 4.527 -0.000 0.000 0.320 69 F C -2.739 173.028 175.800 -0.055 0.000 1.159 69 F CA -1.711 56.242 58.000 -0.077 0.000 0.999 69 F CB 2.470 41.421 39.000 -0.082 0.000 1.258 69 F HN 0.311 nan 8.300 nan 0.000 0.464 70 P HA 0.188 nan 4.420 nan 0.000 0.256 70 P C -0.490 176.550 177.300 -0.434 0.000 1.689 70 P CA -0.054 62.778 63.100 -0.447 0.000 1.124 70 P CB 0.406 31.886 31.700 -0.367 0.000 1.766 71 D N 1.294 121.613 120.400 -0.134 0.000 2.350 71 D HA -0.026 4.614 4.640 -0.000 0.000 0.213 71 D C 0.365 176.689 176.300 0.039 0.000 1.031 71 D CA 0.155 54.156 54.000 0.001 0.000 0.861 71 D CB 0.253 41.140 40.800 0.145 0.000 0.926 71 D HN 0.265 nan 8.370 nan 0.000 0.520 72 K N 1.682 122.082 120.400 -0.000 0.000 2.276 72 K HA 0.274 4.594 4.320 -0.000 0.000 0.285 72 K C -2.700 173.932 176.600 0.052 0.000 1.062 72 K CA -1.901 54.362 56.287 -0.041 0.000 0.918 72 K CB 1.177 33.523 32.500 -0.257 0.000 1.055 72 K HN -0.150 nan 8.250 nan 0.000 0.477 73 P HA 0.012 nan 4.420 nan 0.000 0.282 73 P C -1.569 175.607 177.300 -0.206 0.000 1.262 73 P CA -0.161 62.846 63.100 -0.155 0.000 0.773 73 P CB 0.265 31.941 31.700 -0.041 0.000 0.879 74 Y N 3.880 123.955 120.300 -0.374 0.000 2.367 74 Y HA 0.341 4.891 4.550 -0.000 0.000 0.342 74 Y C 0.494 176.288 175.900 -0.176 0.000 0.979 74 Y CA -0.145 57.816 58.100 -0.232 0.000 1.161 74 Y CB 0.507 38.880 38.460 -0.145 0.000 1.155 74 Y HN 0.334 nan 8.280 nan 0.000 0.503 75 T N 3.100 117.375 114.554 -0.465 0.000 2.899 75 T HA 0.510 4.860 4.350 -0.000 0.000 0.284 75 T C -0.806 173.670 174.700 -0.373 0.000 1.004 75 T CA -0.863 61.039 62.100 -0.330 0.000 1.043 75 T CB 1.624 70.355 68.868 -0.228 0.000 1.013 75 T HN 0.732 nan 8.240 nan 0.000 0.518 76 K N 1.109 121.403 120.400 -0.177 0.000 2.575 76 K HA 0.250 4.570 4.320 -0.000 0.000 0.255 76 K C -0.848 175.719 176.600 -0.054 0.000 0.953 76 K CA -0.735 55.487 56.287 -0.107 0.000 0.840 76 K CB 1.537 34.021 32.500 -0.027 0.000 1.303 76 K HN 0.615 nan 8.250 nan 0.000 0.438 77 K N 3.152 123.524 120.400 -0.045 0.000 2.380 77 K HA 0.098 4.418 4.320 -0.000 0.000 0.267 77 K C -2.093 174.499 176.600 -0.014 0.000 0.990 77 K CA -1.269 55.001 56.287 -0.028 0.000 0.946 77 K CB 0.512 32.997 32.500 -0.024 0.000 0.937 77 K HN 0.372 nan 8.250 nan 0.000 0.491 78 P HA 0.239 nan 4.420 nan 0.000 0.211 78 P C -0.631 176.668 177.300 -0.002 0.000 1.833 78 P CA -0.111 62.987 63.100 -0.004 0.000 0.938 78 P CB -0.006 31.691 31.700 -0.005 0.000 1.808 79 L N -2.501 118.721 121.223 -0.001 0.000 4.639 79 L HA -0.215 4.125 4.340 -0.000 0.000 0.402 79 L C 0.587 177.456 176.870 -0.002 0.000 1.069 79 L CA 0.768 55.609 54.840 0.000 0.000 1.105 79 L CB -1.599 40.461 42.059 0.002 0.000 2.122 79 L HN 0.189 nan 8.230 nan 0.000 0.662 80 E N -0.580 119.618 120.200 -0.004 0.000 3.508 80 E HA 0.640 4.990 4.350 -0.000 0.000 0.199 80 E C 1.089 177.686 176.600 -0.006 0.000 0.811 80 E CA 0.078 56.475 56.400 -0.005 0.000 1.314 80 E CB 0.308 30.004 29.700 -0.006 0.000 1.856 80 E HN -0.084 nan 8.360 nan 0.000 0.373 81 V N -0.385 119.525 119.914 -0.007 0.000 3.204 81 V HA 0.352 4.472 4.120 -0.000 0.000 0.218 81 V C 0.175 176.263 176.094 -0.010 0.000 1.159 81 V CA 0.331 62.626 62.300 -0.008 0.000 1.282 81 V CB 0.172 31.991 31.823 -0.007 0.000 1.225 81 V HN 0.362 nan 8.190 nan 0.000 0.509 82 R N -0.531 119.963 120.500 -0.011 0.000 2.725 82 R HA 0.582 4.922 4.340 -0.000 0.000 0.254 82 R C -1.371 174.922 176.300 -0.013 0.000 1.076 82 R CA -0.437 55.655 56.100 -0.013 0.000 0.940 82 R CB 1.403 31.696 30.300 -0.011 0.000 1.260 82 R HN 0.336 nan 8.270 nan 0.000 0.466 83 M N 0.610 120.201 119.600 -0.015 0.000 6.012 83 M HA 0.175 4.655 4.480 -0.000 0.000 0.705 83 M C -0.961 175.328 176.300 -0.018 0.000 2.508 83 M CA 1.196 56.487 55.300 -0.015 0.000 0.140 83 M CB 0.420 33.012 32.600 -0.013 0.000 2.683 83 M HN 1.179 nan 8.290 nan 0.000 0.750 84 G N 1.371 110.160 108.800 -0.020 0.000 2.619 84 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.686 84 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.686 84 G C -1.030 173.853 174.900 -0.029 0.000 1.256 84 G CA -0.478 44.607 45.100 -0.024 0.000 0.826 84 G HN 0.628 nan 8.290 nan 0.000 0.619 85 K N 0.304 120.683 120.400 -0.034 0.000 2.295 85 K HA 0.550 4.870 4.320 -0.000 0.000 0.270 85 K C 1.356 177.927 176.600 -0.048 0.000 1.011 85 K CA 0.430 56.691 56.287 -0.043 0.000 0.953 85 K CB 0.265 32.737 32.500 -0.047 0.000 0.956 85 K HN 1.573 nan 8.250 nan 0.000 0.477 86 G N 2.539 111.303 108.800 -0.060 0.000 2.583 86 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.230 86 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.230 86 G C 0.415 175.278 174.900 -0.061 0.000 1.249 86 G CA -0.209 44.852 45.100 -0.065 0.000 0.857 86 G HN 0.785 nan 8.290 nan 0.000 0.569 87 K N 1.086 121.456 120.400 -0.049 0.000 2.218 87 K HA 0.015 4.335 4.320 -0.000 0.000 0.205 87 K C 1.778 178.344 176.600 -0.056 0.000 1.046 87 K CA 1.432 57.695 56.287 -0.041 0.000 0.933 87 K CB -0.865 31.617 32.500 -0.029 0.000 0.728 87 K HN 1.601 nan 8.250 nan 0.000 0.454 88 G N -0.604 108.149 108.800 -0.079 0.000 2.894 88 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.247 88 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.247 88 G C 0.156 174.991 174.900 -0.108 0.000 1.442 88 G CA 0.235 45.265 45.100 -0.116 0.000 0.897 88 G HN 0.537 nan 8.290 nan 0.000 0.550 89 N N -2.693 115.906 118.700 -0.168 0.000 3.267 89 N HA -0.381 4.359 4.740 -0.000 0.000 0.194 89 N C 1.679 177.129 175.510 -0.100 0.000 0.368 89 N CA 3.235 56.148 53.050 -0.228 0.000 2.017 89 N CB -1.256 37.128 38.487 -0.172 0.000 1.401 89 N HN 2.011 nan 8.380 nan 0.000 0.383 90 V N 0.386 120.269 119.914 -0.051 0.000 0.653 90 V HA -0.451 3.669 4.120 -0.000 0.000 0.092 90 V C 1.901 177.996 176.094 0.002 0.000 1.285 90 V CA 3.393 65.689 62.300 -0.007 0.000 3.217 90 V CB -1.436 30.397 31.823 0.016 0.000 0.450 90 V HN 0.885 nan 8.190 nan 0.000 0.444 91 E N 1.559 121.773 120.200 0.024 0.000 2.474 91 E HA 0.424 4.774 4.350 -0.000 0.000 0.194 91 E C 1.143 177.726 176.600 -0.028 0.000 1.041 91 E CA 1.402 57.808 56.400 0.010 0.000 0.874 91 E CB 0.918 30.626 29.700 0.014 0.000 0.914 91 E HN 1.586 nan 8.360 nan 0.000 0.498 92 G N -0.055 108.681 108.800 -0.107 0.000 3.035 92 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.242 92 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.242 92 G C -0.791 173.755 174.900 -0.591 0.000 1.524 92 G CA -0.210 44.693 45.100 -0.328 0.000 1.038 92 G HN 0.181 nan 8.290 nan 0.000 0.561 93 Y N 0.022 120.300 120.300 -0.038 0.000 2.545 93 Y HA 0.681 5.231 4.550 -0.000 0.000 0.348 93 Y C 0.520 176.342 175.900 -0.130 0.000 1.002 93 Y CA -0.360 57.688 58.100 -0.087 0.000 1.039 93 Y CB 2.365 40.742 38.460 -0.138 0.000 1.271 93 Y HN 1.052 nan 8.280 nan 0.000 0.467 94 V N -0.939 118.976 119.914 0.002 0.000 3.102 94 V HA 1.028 5.148 4.120 -0.000 0.000 0.312 94 V C -1.044 174.988 176.094 -0.102 0.000 1.135 94 V CA -1.256 61.005 62.300 -0.065 0.000 1.022 94 V CB 1.689 33.466 31.823 -0.076 0.000 1.056 94 V HN 0.998 nan 8.190 nan 0.000 0.436 95 A N 2.371 125.155 122.820 -0.060 0.000 2.291 95 A HA 0.758 5.078 4.320 -0.000 0.000 0.311 95 A C -0.375 177.229 177.584 0.033 0.000 1.224 95 A CA -0.661 51.350 52.037 -0.044 0.000 0.821 95 A CB 1.122 20.093 19.000 -0.049 0.000 1.172 95 A HN 1.380 nan 8.150 nan 0.000 0.494 96 V N 3.097 123.028 119.914 0.028 0.000 2.493 96 V HA 0.110 4.230 4.120 -0.000 0.000 0.292 96 V C 0.066 176.227 176.094 0.112 0.000 1.016 96 V CA 0.459 62.854 62.300 0.157 0.000 1.097 96 V CB 0.706 32.603 31.823 0.123 0.000 0.947 96 V HN 0.553 nan 8.190 nan 0.000 0.479 97 V N 6.695 126.688 119.914 0.132 0.000 2.376 97 V HA 0.349 4.469 4.120 -0.000 0.000 0.287 97 V C 0.166 176.298 176.094 0.064 0.000 1.015 97 V CA -1.018 61.323 62.300 0.069 0.000 0.834 97 V CB 1.414 33.269 31.823 0.054 0.000 1.001 97 V HN 0.821 nan 8.190 nan 0.000 0.428 98 K N 5.845 126.271 120.400 0.044 0.000 2.144 98 K HA 0.417 4.737 4.320 -0.000 0.000 0.270 98 K C -2.521 174.089 176.600 0.017 0.000 1.005 98 K CA -1.716 54.590 56.287 0.032 0.000 0.932 98 K CB 0.999 33.516 32.500 0.028 0.000 1.021 98 K HN 0.346 nan 8.250 nan 0.000 0.462 99 P HA -0.074 nan 4.420 nan 0.000 0.264 99 P C 0.442 177.746 177.300 0.006 0.000 1.193 99 P CA 0.682 63.788 63.100 0.010 0.000 0.763 99 P CB 0.514 32.219 31.700 0.008 0.000 0.810 100 G N 2.137 110.941 108.800 0.007 0.000 2.184 100 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.206 100 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.206 100 G C 0.153 175.048 174.900 -0.009 0.000 0.995 100 G CA -0.191 44.911 45.100 0.004 0.000 0.651 100 G HN 0.778 nan 8.290 nan 0.000 0.511 101 R N 0.619 121.109 120.500 -0.016 0.000 2.410 101 R HA 0.589 4.929 4.340 -0.000 0.000 0.288 101 R C 0.261 176.539 176.300 -0.037 0.000 1.051 101 R CA -0.363 55.710 56.100 -0.044 0.000 1.021 101 R CB 1.068 31.338 30.300 -0.051 0.000 1.032 101 R HN 0.170 nan 8.270 nan 0.000 0.481 102 V N 7.163 127.038 119.914 -0.065 0.000 2.387 102 V HA 0.058 4.178 4.120 -0.000 0.000 0.260 102 V C 1.106 177.144 176.094 -0.094 0.000 1.054 102 V CA -0.032 62.244 62.300 -0.039 0.000 0.967 102 V CB 0.404 32.203 31.823 -0.040 0.000 1.036 102 V HN 0.928 nan 8.190 nan 0.000 0.481 103 M N 3.234 122.781 119.600 -0.089 0.000 2.486 103 M HA 0.366 4.846 4.480 -0.000 0.000 0.264 103 M C -0.348 175.515 176.300 -0.728 0.000 1.125 103 M CA 1.332 56.401 55.300 -0.384 0.000 1.144 103 M CB 0.233 32.639 32.600 -0.324 0.000 1.353 103 M HN 0.441 nan 8.290 nan 0.000 0.466 104 F N 0.439 120.422 119.950 0.053 0.000 2.574 104 F HA 0.486 5.013 4.527 0.000 0.000 0.313 104 F C -0.555 175.325 175.800 0.133 0.000 1.130 104 F CA -1.031 57.024 58.000 0.091 0.000 0.936 104 F CB 1.636 40.687 39.000 0.085 0.000 1.219 104 F HN -0.120 nan 8.300 nan 0.000 0.445 105 E N 2.029 122.444 120.200 0.358 0.000 2.238 105 E HA 0.720 5.070 4.350 -0.000 0.000 0.267 105 E C -1.342 175.568 176.600 0.517 0.000 0.887 105 E CA -1.101 55.509 56.400 0.350 0.000 0.769 105 E CB 3.019 32.827 29.700 0.181 0.000 1.187 105 E HN 0.427 nan 8.360 nan 0.000 0.416 106 V N -0.673 119.506 119.914 0.443 0.000 2.715 106 V HA 0.992 5.112 4.120 -0.000 0.000 0.310 106 V C -0.424 175.911 176.094 0.401 0.000 1.054 106 V CA -0.783 61.788 62.300 0.451 0.000 0.928 106 V CB 1.440 33.515 31.823 0.420 0.000 1.007 106 V HN 0.745 nan 8.190 nan 0.000 0.437 107 A N 1.763 124.805 122.820 0.370 0.000 2.587 107 A HA 0.903 5.223 4.320 -0.000 0.000 0.293 107 A C 0.536 178.200 177.584 0.132 0.000 1.087 107 A CA -0.289 51.911 52.037 0.272 0.000 0.692 107 A CB 1.323 20.561 19.000 0.397 0.000 1.291 107 A HN 2.694 nan 8.150 nan 0.000 0.407 108 G N -0.793 108.058 108.800 0.084 0.000 2.256 108 G HA2 0.182 4.142 3.960 -0.000 0.000 0.272 108 G HA3 0.182 4.142 3.960 -0.000 0.000 0.272 108 G C -0.194 174.673 174.900 -0.055 0.000 1.076 108 G CA 0.366 45.477 45.100 0.018 0.000 0.882 108 G HN 1.773 nan 8.290 nan 0.000 0.497 109 V N -0.989 118.914 119.914 -0.018 0.000 3.204 109 V HA 0.618 4.738 4.120 -0.000 0.000 0.298 109 V C 0.644 176.767 176.094 0.049 0.000 1.328 109 V CA -0.426 61.831 62.300 -0.072 0.000 1.035 109 V CB 1.932 33.610 31.823 -0.242 0.000 1.095 109 V HN 0.598 nan 8.190 nan 0.000 0.442 110 T N 0.265 114.831 114.554 0.019 0.000 2.928 110 T HA 0.085 4.435 4.350 -0.000 0.000 0.305 110 T C 1.090 175.824 174.700 0.058 0.000 1.035 110 T CA 0.468 62.601 62.100 0.054 0.000 1.145 110 T CB 1.013 69.897 68.868 0.026 0.000 0.963 110 T HN 0.934 nan 8.240 nan 0.000 0.545 111 E N 2.244 122.484 120.200 0.067 0.000 2.035 111 E HA -0.311 4.039 4.350 -0.000 0.000 0.204 111 E C 2.114 178.627 176.600 -0.145 0.000 1.025 111 E CA 2.082 58.401 56.400 -0.136 0.000 0.835 111 E CB -0.157 29.525 29.700 -0.031 0.000 0.764 111 E HN 0.903 nan 8.360 nan 0.000 0.457 112 E N 0.186 120.361 120.200 -0.042 0.000 2.169 112 E HA -0.346 4.004 4.350 -0.000 0.000 0.202 112 E C 2.204 178.826 176.600 0.037 0.000 1.016 112 E CA 1.676 58.071 56.400 -0.009 0.000 0.817 112 E CB -0.403 29.308 29.700 0.019 0.000 0.736 112 E HN 0.470 nan 8.360 nan 0.000 0.462 113 Q N 0.621 120.462 119.800 0.069 0.000 1.994 113 Q HA -0.063 4.277 4.340 -0.000 0.000 0.198 113 Q C 2.488 178.627 176.000 0.232 0.000 0.976 113 Q CA 1.326 57.248 55.803 0.199 0.000 0.828 113 Q CB -0.251 28.572 28.738 0.142 0.000 0.894 113 Q HN 0.439 nan 8.270 nan 0.000 0.432 114 A N 0.673 123.561 122.820 0.114 0.000 1.940 114 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 114 A C 1.999 179.580 177.584 -0.006 0.000 1.176 114 A CA 1.557 53.666 52.037 0.120 0.000 0.631 114 A CB -0.524 18.524 19.000 0.080 0.000 0.814 114 A HN 0.285 nan 8.150 nan 0.000 0.446 115 M N -0.560 118.953 119.600 -0.144 0.000 2.539 115 M HA -0.235 4.245 4.480 -0.000 0.000 0.265 115 M C 1.957 178.219 176.300 -0.063 0.000 1.064 115 M CA 2.485 57.715 55.300 -0.117 0.000 1.077 115 M CB -0.857 31.676 32.600 -0.112 0.000 1.246 115 M HN 0.521 nan 8.290 nan 0.000 0.470 116 E N -0.619 119.545 120.200 -0.060 0.000 2.023 116 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 116 E C 1.828 178.228 176.600 -0.332 0.000 1.003 116 E CA 2.040 58.311 56.400 -0.215 0.000 0.809 116 E CB -0.588 28.924 29.700 -0.314 0.000 0.755 116 E HN 0.486 nan 8.360 nan 0.000 0.449 117 A N 0.766 123.466 122.820 -0.200 0.000 1.870 117 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 117 A C 2.400 179.929 177.584 -0.092 0.000 1.224 117 A CA 2.148 54.139 52.037 -0.076 0.000 0.650 117 A CB -1.270 17.892 19.000 0.271 0.000 0.836 117 A HN 0.374 nan 8.150 nan 0.000 0.454 118 L N -1.181 120.039 121.223 -0.005 0.000 2.089 118 L HA -0.273 4.067 4.340 -0.000 0.000 0.213 118 L C 2.874 179.706 176.870 -0.064 0.000 1.079 118 L CA 2.075 56.904 54.840 -0.019 0.000 0.758 118 L CB -0.537 41.551 42.059 0.048 0.000 0.891 118 L HN 0.562 nan 8.230 nan 0.000 0.433 119 R N 0.581 121.043 120.500 -0.064 0.000 2.061 119 R HA -0.172 4.168 4.340 -0.000 0.000 0.230 119 R C 2.330 178.645 176.300 0.024 0.000 1.140 119 R CA 1.523 57.605 56.100 -0.029 0.000 0.940 119 R CB -0.105 30.188 30.300 -0.012 0.000 0.839 119 R HN 0.183 nan 8.270 nan 0.000 0.429 120 I N 1.556 122.097 120.570 -0.049 0.000 2.236 120 I HA -0.274 3.896 4.170 -0.000 0.000 0.249 120 I C 2.566 178.658 176.117 -0.042 0.000 1.102 120 I CA 1.591 62.863 61.300 -0.046 0.000 1.365 120 I CB -1.727 36.175 38.000 -0.164 0.000 1.051 120 I HN 0.332 nan 8.210 nan 0.000 0.420 121 A N 1.502 124.246 122.820 -0.125 0.000 1.841 121 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 121 A C 2.567 180.061 177.584 -0.149 0.000 1.199 121 A CA 2.093 54.005 52.037 -0.208 0.000 0.621 121 A CB -1.542 17.243 19.000 -0.358 0.000 0.835 121 A HN 0.414 nan 8.150 nan 0.000 0.445 122 G N -1.692 107.031 108.800 -0.130 0.000 2.499 122 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.221 122 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.221 122 G C 1.427 176.233 174.900 -0.156 0.000 1.109 122 G CA 1.192 46.214 45.100 -0.130 0.000 0.749 122 G HN 0.723 nan 8.290 nan 0.000 0.568 123 H N 0.360 119.383 119.070 -0.078 0.000 2.428 123 H HA 0.030 4.586 4.556 0.000 0.000 0.296 123 H C 2.178 177.471 175.328 -0.059 0.000 1.062 123 H CA 1.194 57.204 56.048 -0.063 0.000 1.350 123 H CB 0.316 30.038 29.762 -0.067 0.000 1.403 123 H HN 0.238 nan 8.280 nan 0.000 0.533 124 K N 0.767 121.182 120.400 0.025 0.000 2.296 124 K HA 0.082 4.402 4.320 -0.000 0.000 0.200 124 K C 1.022 177.614 176.600 -0.014 0.000 1.048 124 K CA 0.156 56.438 56.287 -0.009 0.000 0.966 124 K CB -0.010 32.461 32.500 -0.048 0.000 0.754 124 K HN 0.222 nan 8.250 nan 0.000 0.466 125 L N 3.337 124.546 121.223 -0.024 0.000 2.371 125 L HA 0.121 4.461 4.340 -0.000 0.000 0.272 125 L C -1.323 175.541 176.870 -0.010 0.000 1.124 125 L CA -1.402 53.438 54.840 0.001 0.000 0.816 125 L CB 0.654 42.731 42.059 0.029 0.000 1.129 125 L HN -0.105 nan 8.230 nan 0.000 0.448 126 P HA 0.094 nan 4.420 nan 0.000 0.255 126 P C -0.257 177.033 177.300 -0.017 0.000 1.301 126 P CA 0.487 63.580 63.100 -0.011 0.000 0.817 126 P CB -0.028 31.666 31.700 -0.010 0.000 1.259 127 I N -4.404 116.158 120.570 -0.014 0.000 3.294 127 I HA 0.555 4.724 4.170 -0.000 0.000 0.311 127 I C -0.503 175.594 176.117 -0.034 0.000 1.111 127 I CA -1.938 59.351 61.300 -0.018 0.000 0.976 127 I CB 1.921 39.921 38.000 0.001 0.000 1.260 127 I HN -0.441 nan 8.210 nan 0.000 0.474 128 K N 1.959 122.341 120.400 -0.030 0.000 2.276 128 K HA 0.416 4.736 4.320 -0.000 0.000 0.285 128 K C -0.429 176.156 176.600 -0.024 0.000 1.062 128 K CA -0.267 55.996 56.287 -0.039 0.000 0.918 128 K CB 1.249 33.731 32.500 -0.030 0.000 1.055 128 K HN 0.833 nan 8.250 nan 0.000 0.477 129 T N -0.094 114.438 114.554 -0.036 0.000 2.926 129 T HA 0.503 4.853 4.350 -0.000 0.000 0.289 129 T C -0.719 173.977 174.700 -0.007 0.000 1.054 129 T CA -1.000 61.095 62.100 -0.008 0.000 1.015 129 T CB 2.038 70.907 68.868 0.001 0.000 1.167 129 T HN 0.442 nan 8.240 nan 0.000 0.526 130 K N 0.654 121.066 120.400 0.019 0.000 2.464 130 K HA 0.637 4.957 4.320 -0.000 0.000 0.253 130 K C -1.242 175.388 176.600 0.049 0.000 0.933 130 K CA -0.960 55.343 56.287 0.027 0.000 0.801 130 K CB 1.932 34.452 32.500 0.032 0.000 1.271 130 K HN 0.700 nan 8.250 nan 0.000 0.430 131 I N 3.054 123.656 120.570 0.052 0.000 2.676 131 I HA 0.477 4.647 4.170 -0.000 0.000 0.309 131 I C -0.407 175.776 176.117 0.110 0.000 0.990 131 I CA -1.185 60.163 61.300 0.081 0.000 1.168 131 I CB 1.868 39.901 38.000 0.056 0.000 1.343 131 I HN 0.357 nan 8.210 nan 0.000 0.482 132 V N 2.124 122.137 119.914 0.166 0.000 3.048 132 V HA 0.490 4.610 4.120 -0.000 0.000 0.303 132 V C -0.035 176.213 176.094 0.257 0.000 1.214 132 V CA -0.893 61.513 62.300 0.176 0.000 0.984 132 V CB 1.948 33.849 31.823 0.130 0.000 1.054 132 V HN 0.726 nan 8.190 nan 0.000 0.430 133 R N 0.431 121.048 120.500 0.195 0.000 1.950 133 R HA 0.635 4.975 4.340 -0.000 0.000 0.197 133 R C 0.836 177.122 176.300 -0.023 0.000 1.471 133 R CA 0.495 56.666 56.100 0.118 0.000 1.156 133 R CB 0.341 30.726 30.300 0.140 0.000 0.905 133 R HN 0.822 nan 8.270 nan 0.000 0.489 134 R N -2.788 117.716 120.500 0.008 0.000 4.513 134 R HA -0.036 4.304 4.340 -0.000 0.000 0.250 134 R C -0.936 175.369 176.300 0.009 0.000 0.900 134 R CA -0.122 55.976 56.100 -0.003 0.000 0.654 134 R CB -0.257 30.005 30.300 -0.064 0.000 2.010 134 R HN 0.335 nan 8.270 nan 0.000 0.380 135 D N -0.972 119.421 120.400 -0.012 0.000 2.738 135 D HA -0.337 4.303 4.640 -0.000 0.000 0.165 135 D C 0.948 177.240 176.300 -0.014 0.000 1.678 135 D CA 2.134 56.122 54.000 -0.019 0.000 1.656 135 D CB -0.760 40.031 40.800 -0.017 0.000 1.299 135 D HN 0.485 nan 8.370 nan 0.000 0.419 136 A N 0.460 123.291 122.820 0.018 0.000 1.904 136 A HA -0.119 4.201 4.320 -0.000 0.000 0.207 136 A C 1.001 178.591 177.584 0.011 0.000 1.231 136 A CA 1.450 53.505 52.037 0.030 0.000 0.655 136 A CB -0.909 18.137 19.000 0.077 0.000 0.875 136 A HN 0.349 nan 8.150 nan 0.000 0.478 137 Y N 1.927 122.198 120.300 -0.050 0.000 2.436 137 Y HA 0.367 4.917 4.550 -0.000 0.000 0.336 137 Y C -0.329 175.440 175.900 -0.219 0.000 1.049 137 Y CA -0.357 57.668 58.100 -0.124 0.000 1.294 137 Y CB 0.259 38.646 38.460 -0.121 0.000 1.179 137 Y HN 0.472 nan 8.280 nan 0.000 0.520 138 D N 3.179 123.223 120.400 -0.594 0.000 2.752 138 D HA 0.073 4.713 4.640 -0.000 0.000 0.313 138 D C -0.667 175.233 176.300 -0.667 0.000 1.225 138 D CA -0.590 53.127 54.000 -0.473 0.000 0.976 138 D CB 1.613 42.267 40.800 -0.243 0.000 1.443 138 D HN 0.613 nan 8.370 nan 0.000 0.515 139 E N -0.117 119.875 120.200 -0.348 0.000 2.558 139 E HA 0.359 4.709 4.350 -0.000 0.000 0.205 139 E C -0.035 176.460 176.600 -0.174 0.000 1.006 139 E CA -0.213 56.035 56.400 -0.254 0.000 0.961 139 E CB 0.564 30.189 29.700 -0.126 0.000 1.044 139 E HN 0.429 nan 8.360 nan 0.000 0.465 140 A N 0.413 123.128 122.820 -0.176 0.000 2.445 140 A HA 0.417 4.737 4.320 -0.000 0.000 0.270 140 A C 0.284 177.804 177.584 -0.107 0.000 1.495 140 A CA -0.160 51.804 52.037 -0.122 0.000 0.840 140 A CB 0.713 19.647 19.000 -0.110 0.000 1.472 140 A HN 0.281 nan 8.150 nan 0.000 0.541 141 Q N 0.000 119.751 119.800 -0.082 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.762 55.803 -0.068 0.000 1.022 141 Q CB 0.000 28.704 28.738 -0.056 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481