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 3i2b_1_H DATA FIRST_RESID 9 DATA SEQUENCE RCQAQVSRRI SFSASHRLYS KFLSDEENLK LFGKCNNPNG HGHNYKVVVT DATA SEQUENCE VHGEIDPATG MVMNLADLKK YMEEAIMQPL DHKNLDMDVP YFADVVSTTE DATA SEQUENCE NVAVYIWDNL QKVLPVGVLY KVKVYETDNN IVVYKGE 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.282 176.300 -0.030 0.000 0.893 9 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 9 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 10 C N 2.313 121.597 119.300 -0.027 0.000 2.648 10 C HA 0.148 4.611 4.460 0.006 0.000 0.419 10 C C 0.461 175.427 174.990 -0.041 0.000 1.352 10 C CA -0.208 58.791 59.018 -0.031 0.000 1.816 10 C CB -0.109 27.617 27.740 -0.023 0.000 2.598 10 C HN 0.459 nan 8.230 nan 0.000 0.598 11 Q N 1.356 121.122 119.800 -0.057 0.000 2.221 11 Q HA 0.729 5.073 4.340 0.006 0.000 0.242 11 Q C -0.193 175.770 176.000 -0.063 0.000 0.940 11 Q CA -0.267 55.489 55.803 -0.077 0.000 0.896 11 Q CB 1.877 30.540 28.738 -0.126 0.000 1.226 11 Q HN 0.900 nan 8.270 nan 0.000 0.463 12 A N 1.388 124.174 122.820 -0.056 0.000 2.609 12 A HA 0.477 4.801 4.320 0.006 0.000 0.291 12 A C -1.599 175.972 177.584 -0.021 0.000 1.096 12 A CA -0.736 51.280 52.037 -0.036 0.000 0.684 12 A CB 1.763 20.753 19.000 -0.015 0.000 1.282 12 A HN 0.671 nan 8.150 nan 0.000 0.412 13 Q N 0.235 120.025 119.800 -0.017 0.000 2.322 13 Q HA 0.619 4.962 4.340 0.006 0.000 0.265 13 Q C -1.257 174.765 176.000 0.036 0.000 0.985 13 Q CA -0.670 55.136 55.803 0.005 0.000 0.849 13 Q CB 2.441 31.161 28.738 -0.031 0.000 1.274 13 Q HN 0.483 nan 8.270 nan 0.000 0.449 14 V N 1.722 121.669 119.914 0.055 0.000 2.540 14 V HA 0.543 4.667 4.120 0.006 0.000 0.302 14 V C -0.573 175.563 176.094 0.069 0.000 1.035 14 V CA -0.572 61.761 62.300 0.055 0.000 0.873 14 V CB 2.059 33.911 31.823 0.047 0.000 0.992 14 V HN 0.735 nan 8.190 nan 0.000 0.428 15 S N 2.583 118.325 115.700 0.070 0.000 2.526 15 S HA 0.748 5.221 4.470 0.006 0.000 0.293 15 S C -0.610 174.033 174.600 0.072 0.000 1.092 15 S CA -0.705 57.544 58.200 0.081 0.000 0.980 15 S CB 2.232 65.489 63.200 0.096 0.000 1.048 15 S HN 0.606 nan 8.310 nan 0.000 0.483 16 R N 1.455 122.001 120.500 0.077 0.000 2.621 16 R HA 0.606 4.949 4.340 0.006 0.000 0.292 16 R C -1.205 175.146 176.300 0.084 0.000 0.969 16 R CA -0.861 55.282 56.100 0.071 0.000 0.887 16 R CB 1.650 31.988 30.300 0.062 0.000 1.180 16 R HN 0.828 nan 8.270 nan 0.000 0.450 17 R N 3.576 124.120 120.500 0.074 0.000 2.393 17 R HA 0.669 5.013 4.340 0.006 0.000 0.310 17 R C -0.150 176.195 176.300 0.075 0.000 0.968 17 R CA -0.485 55.663 56.100 0.080 0.000 0.867 17 R CB 0.815 31.145 30.300 0.052 0.000 1.124 17 R HN 0.746 nan 8.270 nan 0.000 0.450 18 I N -0.498 120.132 120.570 0.100 0.000 3.174 18 I HA 0.630 4.804 4.170 0.006 0.000 0.313 18 I C -1.014 175.179 176.117 0.128 0.000 1.155 18 I CA -1.043 60.322 61.300 0.107 0.000 0.977 18 I CB 2.572 40.651 38.000 0.132 0.000 1.248 18 I HN 0.611 nan 8.210 nan 0.000 0.453 19 S N 1.523 117.298 115.700 0.126 0.000 2.599 19 S HA 0.877 5.350 4.470 0.006 0.000 0.294 19 S C -0.840 173.892 174.600 0.220 0.000 1.094 19 S CA -0.662 57.603 58.200 0.110 0.000 0.931 19 S CB 1.885 65.092 63.200 0.012 0.000 1.093 19 S HN 0.813 nan 8.310 nan 0.000 0.488 20 F N -1.506 118.502 119.950 0.096 0.000 2.613 20 F HA 0.855 5.385 4.527 0.004 0.000 0.310 20 F C -0.854 174.986 175.800 0.067 0.000 1.085 20 F CA -0.951 57.091 58.000 0.071 0.000 0.945 20 F CB 1.264 40.298 39.000 0.057 0.000 1.298 20 F HN 0.476 nan 8.300 nan 0.000 0.455 21 S N 1.587 117.333 115.700 0.077 0.000 2.462 21 S HA 0.909 5.382 4.470 0.006 0.000 0.294 21 S C -0.532 174.109 174.600 0.068 0.000 1.144 21 S CA -0.293 57.858 58.200 -0.081 0.000 1.088 21 S CB 1.248 64.214 63.200 -0.390 0.000 1.009 21 S HN 1.073 nan 8.310 nan 0.000 0.484 22 A N 2.134 125.034 122.820 0.134 0.000 2.606 22 A HA 0.822 5.146 4.320 0.006 0.000 0.293 22 A C -0.482 177.146 177.584 0.074 0.000 1.082 22 A CA -0.860 51.271 52.037 0.157 0.000 0.685 22 A CB 1.257 20.429 19.000 0.288 0.000 1.284 22 A HN 0.840 nan 8.150 nan 0.000 0.408 23 S N 0.073 115.787 115.700 0.024 0.000 2.621 23 S HA 0.942 5.415 4.470 0.006 0.000 0.302 23 S C -0.391 174.229 174.600 0.033 0.000 1.093 23 S CA -0.020 58.165 58.200 -0.025 0.000 1.017 23 S CB 1.081 64.256 63.200 -0.041 0.000 1.077 23 S HN 1.780 nan 8.310 nan 0.000 0.517 24 H N -0.830 118.082 119.070 -0.262 0.000 2.902 24 H HA 0.732 5.292 4.556 0.007 0.000 0.297 24 H C -1.155 174.019 175.328 -0.256 0.000 1.406 24 H CA -1.350 54.562 56.048 -0.226 0.000 1.134 24 H CB 1.362 31.010 29.762 -0.189 0.000 1.833 24 H HN 0.832 nan 8.280 nan 0.000 0.527 25 R N 1.625 121.956 120.500 -0.282 0.000 2.584 25 R HA 0.371 4.714 4.340 0.006 0.000 0.276 25 R C -1.689 174.427 176.300 -0.307 0.000 1.046 25 R CA -0.833 55.089 56.100 -0.298 0.000 0.906 25 R CB 1.962 32.193 30.300 -0.115 0.000 1.215 25 R HN 0.678 nan 8.270 nan 0.000 0.449 26 L N 5.023 126.014 121.223 -0.386 0.000 2.278 26 L HA 0.411 4.755 4.340 0.006 0.000 0.287 26 L C -1.095 175.482 176.870 -0.488 0.000 1.072 26 L CA -0.470 53.990 54.840 -0.633 0.000 0.819 26 L CB 0.670 42.114 42.059 -1.025 0.000 1.176 26 L HN 0.618 nan 8.230 nan 0.000 0.435 27 Y N 2.970 123.003 120.300 -0.445 0.000 2.376 27 Y HA 0.253 4.806 4.550 0.005 0.000 0.321 27 Y C -0.960 174.951 175.900 0.018 0.000 1.189 27 Y CA -0.910 57.131 58.100 -0.098 0.000 1.069 27 Y CB 1.839 40.266 38.460 -0.055 0.000 1.292 27 Y HN 0.423 nan 8.280 nan 0.000 0.430 28 S N 4.886 120.299 115.700 -0.478 0.000 2.438 28 S HA 0.532 5.005 4.470 0.006 0.000 0.316 28 S C 0.888 175.036 174.600 -0.754 0.000 1.084 28 S CA 0.140 58.072 58.200 -0.447 0.000 1.107 28 S CB 0.958 64.115 63.200 -0.070 0.000 0.981 28 S HN 1.058 nan 8.310 nan 0.000 0.466 29 K N 3.451 123.472 120.400 -0.632 0.000 2.218 29 K HA -0.046 4.277 4.320 0.006 0.000 0.205 29 K C 1.978 178.478 176.600 -0.168 0.000 1.046 29 K CA 2.459 58.540 56.287 -0.344 0.000 0.933 29 K CB -1.846 30.566 32.500 -0.147 0.000 0.728 29 K HN 1.119 nan 8.250 nan 0.000 0.454 30 F N 0.177 120.042 119.950 -0.143 0.000 2.335 30 F HA 0.387 4.917 4.527 0.006 0.000 0.296 30 F C 1.513 177.282 175.800 -0.052 0.000 1.091 30 F CA 0.441 58.398 58.000 -0.072 0.000 1.399 30 F CB -0.376 38.591 39.000 -0.054 0.000 1.067 30 F HN 0.117 nan 8.300 nan 0.000 0.520 31 L N 1.243 122.428 121.223 -0.063 0.000 2.436 31 L HA 0.418 4.761 4.340 0.006 0.000 0.265 31 L C 1.112 177.992 176.870 0.016 0.000 1.168 31 L CA -0.812 54.016 54.840 -0.021 0.000 0.815 31 L CB 0.625 42.681 42.059 -0.006 0.000 1.109 31 L HN 0.691 nan 8.230 nan 0.000 0.462 32 S N 0.052 115.770 115.700 0.029 0.000 2.587 32 S HA 0.224 4.698 4.470 0.006 0.000 0.260 32 S C 1.262 175.923 174.600 0.102 0.000 1.353 32 S CA 0.037 58.270 58.200 0.056 0.000 0.995 32 S CB 0.017 63.236 63.200 0.031 0.000 0.912 32 S HN 0.868 nan 8.310 nan 0.000 0.568 33 D N 0.051 120.515 120.400 0.106 0.000 2.137 33 D HA -0.033 4.611 4.640 0.006 0.000 0.202 33 D C 1.843 178.197 176.300 0.090 0.000 0.970 33 D CA 1.153 55.229 54.000 0.127 0.000 0.837 33 D CB -0.698 40.156 40.800 0.090 0.000 0.981 33 D HN 0.576 nan 8.370 nan 0.000 0.475 34 E N -0.665 119.568 120.200 0.054 0.000 2.216 34 E HA 0.063 4.417 4.350 0.006 0.000 0.192 34 E C 2.589 179.202 176.600 0.022 0.000 0.988 34 E CA 1.463 57.884 56.400 0.034 0.000 0.834 34 E CB -0.089 29.622 29.700 0.019 0.000 0.772 34 E HN 0.820 nan 8.360 nan 0.000 0.479 35 E N 0.893 121.104 120.200 0.019 0.000 2.106 35 E HA -0.168 4.185 4.350 0.006 0.000 0.192 35 E C 1.877 178.462 176.600 -0.025 0.000 0.984 35 E CA 1.360 57.751 56.400 -0.015 0.000 0.806 35 E CB -0.833 28.855 29.700 -0.020 0.000 0.750 35 E HN 0.338 nan 8.360 nan 0.000 0.458 36 N N -0.072 118.668 118.700 0.067 0.000 2.058 36 N HA -0.123 4.620 4.740 0.006 0.000 0.191 36 N C 2.346 177.956 175.510 0.166 0.000 1.037 36 N CA 2.385 55.545 53.050 0.185 0.000 0.848 36 N CB -0.683 38.023 38.487 0.365 0.000 1.021 36 N HN 0.531 nan 8.380 nan 0.000 0.422 37 L N 1.310 122.604 121.223 0.118 0.000 2.012 37 L HA -0.145 4.199 4.340 0.006 0.000 0.210 37 L C 2.825 179.718 176.870 0.038 0.000 1.073 37 L CA 3.002 57.892 54.840 0.084 0.000 0.748 37 L CB -2.142 39.947 42.059 0.051 0.000 0.891 37 L HN 0.457 nan 8.230 nan 0.000 0.431 38 K N -0.713 119.688 120.400 0.001 0.000 2.057 38 K HA -0.007 4.316 4.320 0.006 0.000 0.207 38 K C 2.471 179.025 176.600 -0.077 0.000 1.049 38 K CA 2.014 58.282 56.287 -0.031 0.000 0.931 38 K CB -1.527 30.950 32.500 -0.038 0.000 0.714 38 K HN 0.814 nan 8.250 nan 0.000 0.440 39 L N -0.937 120.189 121.223 -0.161 0.000 2.095 39 L HA 0.258 4.601 4.340 0.006 0.000 0.204 39 L C 2.299 178.962 176.870 -0.344 0.000 1.080 39 L CA 1.431 56.064 54.840 -0.345 0.000 0.759 39 L CB -0.807 40.872 42.059 -0.633 0.000 0.914 39 L HN 0.608 nan 8.230 nan 0.000 0.439 40 F N -0.040 119.920 119.950 0.017 0.000 2.731 40 F HA 0.586 5.117 4.527 0.006 0.000 0.298 40 F C 1.879 177.675 175.800 -0.008 0.000 1.106 40 F CA 0.208 58.216 58.000 0.013 0.000 1.329 40 F CB -0.738 38.280 39.000 0.029 0.000 1.100 40 F HN 0.338 nan 8.300 nan 0.000 0.592 41 G N 2.055 110.935 108.800 0.132 0.000 2.652 41 G HA2 -0.442 3.521 3.960 0.006 0.000 0.318 41 G HA3 -0.442 3.521 3.960 0.006 0.000 0.318 41 G C 1.562 176.488 174.900 0.042 0.000 1.295 41 G CA 0.853 45.991 45.100 0.063 0.000 0.999 41 G HN 0.375 nan 8.290 nan 0.000 0.548 42 K N -0.115 120.280 120.400 -0.008 0.000 2.209 42 K HA -0.050 4.273 4.320 0.006 0.000 0.204 42 K C 2.331 178.849 176.600 -0.137 0.000 1.048 42 K CA 2.069 58.319 56.287 -0.063 0.000 0.940 42 K CB -0.781 31.670 32.500 -0.082 0.000 0.729 42 K HN 0.462 nan 8.250 nan 0.000 0.451 43 C N 2.072 121.294 119.300 -0.129 0.000 2.430 43 C HA -0.009 4.454 4.460 0.006 0.000 0.288 43 C C 2.103 177.057 174.990 -0.061 0.000 1.448 43 C CA 0.539 59.437 59.018 -0.201 0.000 1.784 43 C CB -1.766 25.943 27.740 -0.051 0.000 1.776 43 C HN 0.614 nan 8.230 nan 0.000 0.547 44 N N 1.556 120.267 118.700 0.017 0.000 2.336 44 N HA -0.038 4.706 4.740 0.006 0.000 0.189 44 N C 0.162 175.675 175.510 0.006 0.000 1.113 44 N CA -0.061 53.016 53.050 0.044 0.000 0.858 44 N CB -0.284 38.297 38.487 0.156 0.000 0.970 44 N HN 0.476 nan 8.380 nan 0.000 0.471 45 N N 2.050 120.744 118.700 -0.010 0.000 2.223 45 N HA -0.060 4.683 4.740 0.006 0.000 0.271 45 N C -1.697 173.800 175.510 -0.021 0.000 1.315 45 N CA -0.862 52.180 53.050 -0.013 0.000 0.835 45 N CB 1.020 39.500 38.487 -0.011 0.000 1.066 45 N HN 0.086 nan 8.380 nan 0.000 0.486 46 P HA -0.155 nan 4.420 nan 0.000 0.216 46 P C 0.128 177.395 177.300 -0.056 0.000 1.150 46 P CA 1.335 64.394 63.100 -0.067 0.000 0.843 46 P CB 0.186 31.847 31.700 -0.065 0.000 0.787 47 N N -1.053 117.627 118.700 -0.033 0.000 2.322 47 N HA 0.171 4.914 4.740 0.006 0.000 0.194 47 N C 1.004 176.503 175.510 -0.017 0.000 1.126 47 N CA 0.964 53.999 53.050 -0.026 0.000 0.845 47 N CB 0.232 38.708 38.487 -0.019 0.000 0.976 47 N HN 0.132 nan 8.380 nan 0.000 0.475 48 G N 0.749 109.545 108.800 -0.007 0.000 2.710 48 G HA2 -0.151 3.812 3.960 0.006 0.000 0.668 48 G HA3 -0.151 3.812 3.960 0.006 0.000 0.668 48 G C -0.838 174.103 174.900 0.069 0.000 1.320 48 G CA -0.281 44.818 45.100 -0.002 0.000 0.860 48 G HN 0.504 nan 8.290 nan 0.000 0.538 49 H N -1.412 117.609 119.070 -0.081 0.000 2.984 49 H HA 0.866 5.425 4.556 0.006 0.000 0.277 49 H C 0.222 175.480 175.328 -0.117 0.000 1.502 49 H CA -0.138 55.845 56.048 -0.108 0.000 1.195 49 H CB 1.359 31.042 29.762 -0.133 0.000 1.866 49 H HN 2.114 nan 8.280 nan 0.000 0.594 50 G N -0.808 107.796 108.800 -0.326 0.000 2.687 50 G HA2 0.514 4.478 3.960 0.006 0.000 0.291 50 G HA3 0.514 4.478 3.960 0.006 0.000 0.291 50 G C -1.911 172.504 174.900 -0.808 0.000 1.420 50 G CA -0.652 44.173 45.100 -0.457 0.000 0.796 50 G HN 0.759 nan 8.290 nan 0.000 0.485 51 H N -0.184 118.761 119.070 -0.209 0.000 3.012 51 H HA 0.323 4.883 4.556 0.006 0.000 0.367 51 H C -0.845 174.277 175.328 -0.343 0.000 1.211 51 H CA -0.827 54.991 56.048 -0.383 0.000 1.139 51 H CB 2.070 31.293 29.762 -0.899 0.000 1.838 51 H HN 0.353 nan 8.280 nan 0.000 0.550 52 N N 2.304 120.903 118.700 -0.169 0.000 2.482 52 N HA 0.083 4.826 4.740 0.006 0.000 0.242 52 N C -0.590 174.749 175.510 -0.286 0.000 1.100 52 N CA -0.034 52.906 53.050 -0.183 0.000 0.946 52 N CB 0.055 38.473 38.487 -0.116 0.000 1.227 52 N HN 0.325 nan 8.380 nan 0.000 0.508 53 Y N 1.072 121.077 120.300 -0.493 0.000 2.411 53 Y HA 0.088 4.641 4.550 0.005 0.000 0.333 53 Y C 1.150 176.806 175.900 -0.407 0.000 1.186 53 Y CA 0.274 58.022 58.100 -0.586 0.000 1.381 53 Y CB 0.958 38.684 38.460 -1.224 0.000 1.273 53 Y HN 0.047 nan 8.280 nan 0.000 0.546 54 K N 2.497 122.890 120.400 -0.011 0.000 2.221 54 K HA 0.662 4.985 4.320 0.006 0.000 0.258 54 K C -1.446 175.288 176.600 0.224 0.000 0.944 54 K CA -0.853 55.461 56.287 0.045 0.000 0.823 54 K CB 2.097 34.526 32.500 -0.119 0.000 1.113 54 K HN 0.313 nan 8.250 nan 0.000 0.431 55 V N 2.765 122.817 119.914 0.229 0.000 2.540 55 V HA 0.341 4.464 4.120 0.006 0.000 0.302 55 V C -0.541 175.686 176.094 0.222 0.000 1.035 55 V CA -1.003 61.459 62.300 0.270 0.000 0.873 55 V CB 1.907 33.906 31.823 0.294 0.000 0.992 55 V HN 0.446 nan 8.190 nan 0.000 0.428 56 V N 5.180 125.232 119.914 0.231 0.000 2.384 56 V HA 0.466 4.590 4.120 0.006 0.000 0.287 56 V C -0.194 175.995 176.094 0.158 0.000 1.020 56 V CA -0.586 61.825 62.300 0.187 0.000 0.850 56 V CB 1.808 33.760 31.823 0.214 0.000 0.987 56 V HN 0.614 nan 8.190 nan 0.000 0.436 57 V N 4.243 124.233 119.914 0.128 0.000 2.398 57 V HA 0.494 4.617 4.120 0.006 0.000 0.286 57 V C 0.272 176.422 176.094 0.094 0.000 1.026 57 V CA -0.156 62.205 62.300 0.102 0.000 0.868 57 V CB 2.024 33.890 31.823 0.072 0.000 0.982 57 V HN 0.949 nan 8.190 nan 0.000 0.443 58 T N 4.793 119.408 114.554 0.102 0.000 2.792 58 T HA 0.597 4.950 4.350 0.006 0.000 0.280 58 T C -0.266 174.489 174.700 0.092 0.000 0.990 58 T CA -0.425 61.750 62.100 0.125 0.000 0.960 58 T CB 1.525 70.523 68.868 0.216 0.000 0.939 58 T HN 0.648 nan 8.240 nan 0.000 0.439 59 V N 1.280 121.234 119.914 0.066 0.000 2.881 59 V HA 0.830 4.953 4.120 0.006 0.000 0.316 59 V C -0.526 175.621 176.094 0.088 0.000 1.070 59 V CA -1.023 61.296 62.300 0.032 0.000 0.976 59 V CB 1.559 33.397 31.823 0.024 0.000 1.038 59 V HN 1.113 nan 8.190 nan 0.000 0.446 60 H N 0.175 119.250 119.070 0.009 0.000 2.985 60 H HA 0.975 5.532 4.556 0.001 0.000 0.360 60 H C -0.260 175.043 175.328 -0.042 0.000 1.221 60 H CA -0.664 55.350 56.048 -0.057 0.000 1.121 60 H CB 2.347 32.002 29.762 -0.179 0.000 1.854 60 H HN 1.350 nan 8.280 nan 0.000 0.551 61 G N 0.625 109.428 108.800 0.006 0.000 2.327 61 G HA2 0.111 4.075 3.960 0.006 0.000 0.291 61 G HA3 0.111 4.075 3.960 0.006 0.000 0.291 61 G C -1.622 173.238 174.900 -0.066 0.000 1.290 61 G CA -1.102 43.959 45.100 -0.065 0.000 0.857 61 G HN 0.705 nan 8.290 nan 0.000 0.520 62 E N -0.316 119.852 120.200 -0.054 0.000 2.373 62 E HA 0.312 4.666 4.350 0.006 0.000 0.267 62 E C 0.040 176.627 176.600 -0.022 0.000 1.032 62 E CA -0.142 56.233 56.400 -0.042 0.000 0.889 62 E CB 1.555 31.234 29.700 -0.036 0.000 0.984 62 E HN 0.330 nan 8.360 nan 0.000 0.425 63 I N 3.185 123.743 120.570 -0.020 0.000 2.483 63 I HA -0.064 4.109 4.170 0.006 0.000 0.291 63 I C 0.701 176.813 176.117 -0.008 0.000 1.112 63 I CA -0.080 61.214 61.300 -0.010 0.000 1.350 63 I CB -0.051 37.943 38.000 -0.010 0.000 1.419 63 I HN 0.442 nan 8.210 nan 0.000 0.523 64 D N 10.426 130.823 120.400 -0.004 0.000 2.520 64 D HA -0.041 4.603 4.640 0.006 0.000 0.243 64 D C -1.335 174.963 176.300 -0.003 0.000 1.160 64 D CA -0.945 53.053 54.000 -0.003 0.000 0.877 64 D CB 1.287 42.088 40.800 0.001 0.000 1.150 64 D HN 0.335 nan 8.370 nan 0.000 0.494 65 P HA -0.039 nan 4.420 nan 0.000 0.237 65 P C 0.633 177.931 177.300 -0.003 0.000 1.178 65 P CA 0.409 63.507 63.100 -0.004 0.000 0.766 65 P CB 0.355 32.052 31.700 -0.005 0.000 0.876 66 A N 0.683 123.502 122.820 -0.002 0.000 1.871 66 A HA -0.029 4.294 4.320 0.006 0.000 0.211 66 A C 2.233 179.816 177.584 -0.000 0.000 1.207 66 A CA 1.985 54.021 52.037 -0.001 0.000 0.620 66 A CB -1.421 17.578 19.000 -0.001 0.000 0.860 66 A HN 0.316 nan 8.150 nan 0.000 0.450 67 T N -4.593 109.962 114.554 0.000 0.000 3.051 67 T HA 0.378 4.731 4.350 0.006 0.000 0.255 67 T C 1.442 176.143 174.700 0.002 0.000 1.085 67 T CA 1.232 63.333 62.100 0.001 0.000 1.109 67 T CB 0.035 68.904 68.868 0.003 0.000 0.921 67 T HN 1.736 nan 8.240 nan 0.000 0.488 68 G N 1.555 110.356 108.800 0.001 0.000 2.153 68 G HA2 -0.220 3.743 3.960 0.006 0.000 0.252 68 G HA3 -0.220 3.743 3.960 0.006 0.000 0.252 68 G C -0.076 174.827 174.900 0.004 0.000 0.994 68 G CA 0.517 45.618 45.100 0.002 0.000 0.698 68 G HN 0.611 nan 8.290 nan 0.000 0.521 69 M N -0.846 118.757 119.600 0.005 0.000 2.530 69 M HA 0.445 4.928 4.480 0.006 0.000 0.307 69 M C 1.327 177.634 176.300 0.011 0.000 1.161 69 M CA -0.915 54.391 55.300 0.010 0.000 0.903 69 M CB 2.201 34.808 32.600 0.012 0.000 1.711 69 M HN -0.141 nan 8.290 nan 0.000 0.451 70 V N 1.168 121.092 119.914 0.017 0.000 2.591 70 V HA 0.084 4.208 4.120 0.006 0.000 0.249 70 V C 0.363 176.476 176.094 0.031 0.000 1.053 70 V CA 1.150 63.462 62.300 0.021 0.000 1.068 70 V CB 0.005 31.844 31.823 0.026 0.000 0.689 70 V HN 0.878 nan 8.190 nan 0.000 0.462 71 M N -0.167 119.454 119.600 0.036 0.000 2.373 71 M HA 0.382 4.866 4.480 0.006 0.000 0.290 71 M C -1.176 175.148 176.300 0.040 0.000 1.143 71 M CA -0.462 54.867 55.300 0.049 0.000 0.949 71 M CB 1.521 34.161 32.600 0.068 0.000 1.756 71 M HN -0.007 nan 8.290 nan 0.000 0.494 72 N N 3.674 122.395 118.700 0.036 0.000 2.417 72 N HA 0.120 4.863 4.740 0.006 0.000 0.272 72 N C 1.005 176.519 175.510 0.006 0.000 1.304 72 N CA 0.766 53.825 53.050 0.014 0.000 0.906 72 N CB 1.118 39.605 38.487 0.000 0.000 1.135 72 N HN 0.794 nan 8.380 nan 0.000 0.483 73 L N 4.113 125.338 121.223 0.004 0.000 2.042 73 L HA -0.129 4.215 4.340 0.006 0.000 0.210 73 L C 2.475 179.332 176.870 -0.022 0.000 1.076 73 L CA 2.565 57.407 54.840 0.003 0.000 0.749 73 L CB -2.012 40.051 42.059 0.006 0.000 0.893 73 L HN 0.788 nan 8.230 nan 0.000 0.432 74 A N -1.085 121.713 122.820 -0.037 0.000 2.125 74 A HA -0.181 4.142 4.320 0.006 0.000 0.219 74 A C 2.053 179.566 177.584 -0.119 0.000 1.156 74 A CA 1.446 53.447 52.037 -0.061 0.000 0.671 74 A CB -0.608 18.360 19.000 -0.053 0.000 0.794 74 A HN 0.738 nan 8.150 nan 0.000 0.459 75 D N -0.867 119.444 120.400 -0.149 0.000 2.240 75 D HA -0.018 4.626 4.640 0.006 0.000 0.206 75 D C 1.732 177.797 176.300 -0.392 0.000 0.963 75 D CA 0.488 54.285 54.000 -0.338 0.000 0.863 75 D CB -0.177 40.452 40.800 -0.286 0.000 0.973 75 D HN 0.358 nan 8.370 nan 0.000 0.501 76 L N 1.698 122.874 121.223 -0.078 0.000 2.141 76 L HA -0.070 4.274 4.340 0.006 0.000 0.209 76 L C 2.066 178.952 176.870 0.027 0.000 1.094 76 L CA 1.615 56.506 54.840 0.085 0.000 0.763 76 L CB -0.423 41.694 42.059 0.096 0.000 0.908 76 L HN -0.163 nan 8.230 nan 0.000 0.437 77 K N -0.711 119.671 120.400 -0.030 0.000 2.026 77 K HA -0.232 4.092 4.320 0.006 0.000 0.208 77 K C 2.436 179.012 176.600 -0.041 0.000 1.048 77 K CA 1.744 58.021 56.287 -0.018 0.000 0.929 77 K CB -0.081 32.405 32.500 -0.024 0.000 0.713 77 K HN 0.177 nan 8.250 nan 0.000 0.439 78 K N -0.161 120.160 120.400 -0.130 0.000 2.057 78 K HA -0.161 4.163 4.320 0.006 0.000 0.207 78 K C 2.167 178.713 176.600 -0.091 0.000 1.049 78 K CA 1.678 57.870 56.287 -0.158 0.000 0.931 78 K CB -0.760 31.571 32.500 -0.282 0.000 0.714 78 K HN 0.403 nan 8.250 nan 0.000 0.440 79 Y N 0.505 120.788 120.300 -0.028 0.000 2.181 79 Y HA 0.040 4.591 4.550 0.001 0.000 0.288 79 Y C 2.482 178.354 175.900 -0.046 0.000 1.146 79 Y CA 1.784 59.858 58.100 -0.045 0.000 1.164 79 Y CB -0.533 37.895 38.460 -0.055 0.000 0.982 79 Y HN 0.130 nan 8.280 nan 0.000 0.515 80 M N -0.766 118.907 119.600 0.122 0.000 2.254 80 M HA -0.151 4.332 4.480 0.006 0.000 0.265 80 M C 2.103 178.426 176.300 0.038 0.000 1.066 80 M CA 1.578 56.919 55.300 0.067 0.000 1.123 80 M CB -0.198 32.444 32.600 0.070 0.000 1.388 80 M HN 0.107 nan 8.290 nan 0.000 0.425 81 E N 0.815 121.032 120.200 0.029 0.000 2.077 81 E HA -0.192 4.161 4.350 0.006 0.000 0.193 81 E C 1.947 178.551 176.600 0.007 0.000 0.989 81 E CA 1.917 58.326 56.400 0.016 0.000 0.800 81 E CB -0.030 29.672 29.700 0.003 0.000 0.746 81 E HN 0.316 nan 8.360 nan 0.000 0.452 82 E N -1.156 119.053 120.200 0.014 0.000 2.112 82 E HA 0.044 4.397 4.350 0.006 0.000 0.190 82 E C 1.872 178.463 176.600 -0.014 0.000 0.979 82 E CA 1.016 57.421 56.400 0.008 0.000 0.814 82 E CB -0.301 29.416 29.700 0.027 0.000 0.762 82 E HN 0.496 nan 8.360 nan 0.000 0.460 83 A N -0.867 121.940 122.820 -0.021 0.000 2.081 83 A HA 0.293 4.616 4.320 0.006 0.000 0.214 83 A C 1.974 179.507 177.584 -0.086 0.000 1.158 83 A CA 0.983 52.973 52.037 -0.077 0.000 0.724 83 A CB -0.071 18.875 19.000 -0.091 0.000 0.826 83 A HN 0.494 nan 8.150 nan 0.000 0.463 84 I N -2.477 118.055 120.570 -0.063 0.000 3.746 84 I HA 0.045 4.218 4.170 0.006 0.000 0.262 84 I C 2.136 178.146 176.117 -0.178 0.000 1.153 84 I CA 0.084 61.311 61.300 -0.122 0.000 1.395 84 I CB -0.224 37.739 38.000 -0.060 0.000 1.589 84 I HN 0.036 nan 8.210 nan 0.000 0.441 85 M N 0.876 120.432 119.600 -0.074 0.000 2.067 85 M HA -0.166 4.317 4.480 0.006 0.000 0.260 85 M C 2.294 178.574 176.300 -0.035 0.000 1.069 85 M CA 1.955 57.233 55.300 -0.037 0.000 1.117 85 M CB -1.301 31.318 32.600 0.033 0.000 1.334 85 M HN 0.245 nan 8.290 nan 0.000 0.407 86 Q N -0.148 119.642 119.800 -0.018 0.000 2.045 86 Q HA -0.165 4.179 4.340 0.006 0.000 0.206 86 Q C -0.454 175.541 176.000 -0.008 0.000 0.991 86 Q CA 1.891 57.691 55.803 -0.004 0.000 0.851 86 Q CB -1.219 27.520 28.738 0.001 0.000 0.911 86 Q HN 0.428 nan 8.270 nan 0.000 0.418 87 P HA -0.074 nan 4.420 nan 0.000 0.227 87 P C 0.913 178.184 177.300 -0.049 0.000 1.161 87 P CA 1.183 64.287 63.100 0.008 0.000 0.788 87 P CB 0.187 31.938 31.700 0.085 0.000 0.822 88 L N -1.357 119.765 121.223 -0.168 0.000 2.537 88 L HA 0.246 4.589 4.340 0.006 0.000 0.224 88 L C 0.858 177.625 176.870 -0.172 0.000 1.065 88 L CA -0.122 54.526 54.840 -0.321 0.000 0.860 88 L CB -0.324 41.211 42.059 -0.875 0.000 1.086 88 L HN -0.107 nan 8.230 nan 0.000 0.482 89 D N -0.253 120.107 120.400 -0.066 0.000 2.351 89 D HA 0.078 4.721 4.640 0.006 0.000 0.251 89 D C 0.030 176.470 176.300 0.233 0.000 1.137 89 D CA 0.076 54.170 54.000 0.156 0.000 0.879 89 D CB 0.279 41.211 40.800 0.219 0.000 1.181 89 D HN 0.142 nan 8.370 nan 0.000 0.448 90 H N 1.146 120.297 119.070 0.135 0.000 2.770 90 H HA -0.150 4.409 4.556 0.005 0.000 0.309 90 H C -0.581 174.785 175.328 0.062 0.000 1.206 90 H CA 0.963 57.065 56.048 0.089 0.000 1.147 90 H CB -0.663 29.138 29.762 0.064 0.000 1.422 90 H HN 0.222 nan 8.280 nan 0.000 0.420 91 K N 0.557 121.022 120.400 0.109 0.000 2.395 91 K HA 0.390 4.714 4.320 0.006 0.000 0.247 91 K C 0.120 176.746 176.600 0.044 0.000 0.973 91 K CA -1.073 55.255 56.287 0.068 0.000 0.828 91 K CB 1.537 34.060 32.500 0.038 0.000 1.272 91 K HN 0.132 nan 8.250 nan 0.000 0.439 92 N N 2.526 121.245 118.700 0.032 0.000 2.439 92 N HA 0.140 4.884 4.740 0.006 0.000 0.249 92 N C 0.938 176.450 175.510 0.004 0.000 1.003 92 N CA -0.043 53.017 53.050 0.016 0.000 0.942 92 N CB 0.584 39.082 38.487 0.018 0.000 1.115 92 N HN 0.507 nan 8.380 nan 0.000 0.505 93 L N 2.108 123.309 121.223 -0.035 0.000 2.017 93 L HA -0.156 4.187 4.340 0.006 0.000 0.208 93 L C 1.286 178.154 176.870 -0.004 0.000 1.073 93 L CA 1.185 55.960 54.840 -0.108 0.000 0.745 93 L CB -0.147 41.690 42.059 -0.370 0.000 0.894 93 L HN 0.524 nan 8.230 nan 0.000 0.432 94 D N -0.485 119.918 120.400 0.006 0.000 2.277 94 D HA -0.096 4.547 4.640 0.006 0.000 0.208 94 D C 2.126 178.471 176.300 0.075 0.000 0.962 94 D CA 1.193 55.233 54.000 0.067 0.000 0.865 94 D CB 0.194 41.023 40.800 0.048 0.000 0.939 94 D HN 0.469 nan 8.370 nan 0.000 0.510 95 M N -0.155 119.476 119.600 0.051 0.000 2.571 95 M HA 0.049 4.532 4.480 0.006 0.000 0.259 95 M C 0.785 177.114 176.300 0.048 0.000 1.205 95 M CA 0.456 55.783 55.300 0.046 0.000 1.138 95 M CB 0.665 33.283 32.600 0.030 0.000 1.329 95 M HN -0.249 nan 8.290 nan 0.000 0.503 96 D N 0.236 120.666 120.400 0.050 0.000 2.392 96 D HA 0.135 4.778 4.640 0.006 0.000 0.206 96 D C 0.174 176.509 176.300 0.058 0.000 1.046 96 D CA 0.621 54.649 54.000 0.047 0.000 0.865 96 D CB 1.182 42.005 40.800 0.039 0.000 0.969 96 D HN 0.085 nan 8.370 nan 0.000 0.509 97 V N 2.805 122.770 119.914 0.085 0.000 2.311 97 V HA 0.157 4.280 4.120 0.006 0.000 0.275 97 V C -1.584 174.581 176.094 0.118 0.000 1.022 97 V CA -1.295 61.066 62.300 0.103 0.000 0.830 97 V CB 1.861 33.766 31.823 0.137 0.000 1.012 97 V HN -0.174 nan 8.190 nan 0.000 0.452 98 P HA -0.209 nan 4.420 nan 0.000 0.216 98 P C 1.530 178.853 177.300 0.039 0.000 1.150 98 P CA 1.320 64.459 63.100 0.064 0.000 0.843 98 P CB 0.101 31.838 31.700 0.063 0.000 0.787 99 Y N -0.613 119.611 120.300 -0.128 0.000 2.181 99 Y HA -0.227 4.327 4.550 0.007 0.000 0.284 99 Y C 1.501 177.160 175.900 -0.401 0.000 1.179 99 Y CA 1.571 59.496 58.100 -0.291 0.000 1.179 99 Y CB -0.752 37.444 38.460 -0.440 0.000 0.973 99 Y HN -0.151 nan 8.280 nan 0.000 0.519 100 F N -0.526 119.407 119.950 -0.028 0.000 2.731 100 F HA 0.239 4.769 4.527 0.005 0.000 0.304 100 F C 2.038 177.792 175.800 -0.077 0.000 1.133 100 F CA 0.292 58.238 58.000 -0.090 0.000 1.380 100 F CB -0.741 38.236 39.000 -0.038 0.000 1.079 100 F HN 0.129 nan 8.300 nan 0.000 0.550 101 A N 0.527 123.366 122.820 0.032 0.000 1.933 101 A HA -0.187 4.137 4.320 0.006 0.000 0.218 101 A C 1.273 178.854 177.584 -0.005 0.000 1.175 101 A CA 2.099 54.151 52.037 0.026 0.000 0.628 101 A CB -0.501 18.502 19.000 0.006 0.000 0.814 101 A HN 0.385 nan 8.150 nan 0.000 0.444 102 D N -2.010 118.342 120.400 -0.081 0.000 2.740 102 D HA 0.381 5.024 4.640 0.006 0.000 0.301 102 D C -0.578 175.639 176.300 -0.138 0.000 1.408 102 D CA -0.280 53.665 54.000 -0.091 0.000 0.808 102 D CB -0.215 40.533 40.800 -0.088 0.000 1.128 102 D HN 0.051 nan 8.370 nan 0.000 0.465 103 V N 0.452 120.289 119.914 -0.129 0.000 2.709 103 V HA 0.347 4.471 4.120 0.006 0.000 0.308 103 V C 0.219 176.392 176.094 0.131 0.000 1.062 103 V CA -1.137 61.110 62.300 -0.088 0.000 0.901 103 V CB 2.336 33.954 31.823 -0.342 0.000 1.003 103 V HN 0.027 nan 8.190 nan 0.000 0.425 104 V N 3.758 123.731 119.914 0.098 0.000 2.529 104 V HA 0.087 4.210 4.120 0.006 0.000 0.292 104 V C 1.194 177.386 176.094 0.163 0.000 1.028 104 V CA 0.334 62.682 62.300 0.081 0.000 1.074 104 V CB 1.390 33.245 31.823 0.054 0.000 0.958 104 V HN 1.084 nan 8.190 nan 0.000 0.481 105 S N 2.183 117.916 115.700 0.055 0.000 3.122 105 S HA 0.086 4.559 4.470 0.006 0.000 0.249 105 S C 0.660 175.295 174.600 0.058 0.000 1.334 105 S CA -0.269 57.861 58.200 -0.116 0.000 1.251 105 S CB -1.016 61.969 63.200 -0.359 0.000 1.034 105 S HN 0.960 nan 8.310 nan 0.000 0.478 106 T N -1.322 113.298 114.554 0.109 0.000 2.802 106 T HA 0.145 4.498 4.350 0.006 0.000 0.305 106 T C 1.399 176.178 174.700 0.131 0.000 1.053 106 T CA -0.055 62.133 62.100 0.147 0.000 1.058 106 T CB 0.301 69.259 68.868 0.150 0.000 0.988 106 T HN 0.280 nan 8.240 nan 0.000 0.539 107 T N 1.248 115.885 114.554 0.139 0.000 2.788 107 T HA -0.100 4.253 4.350 0.006 0.000 0.268 107 T C 1.816 176.578 174.700 0.103 0.000 1.044 107 T CA 1.705 63.883 62.100 0.128 0.000 1.139 107 T CB -0.428 68.506 68.868 0.110 0.000 0.867 107 T HN 0.756 nan 8.240 nan 0.000 0.454 108 E N 1.505 121.756 120.200 0.085 0.000 2.070 108 E HA -0.136 4.218 4.350 0.006 0.000 0.197 108 E C 2.241 178.867 176.600 0.043 0.000 1.004 108 E CA 1.184 57.612 56.400 0.047 0.000 0.805 108 E CB -0.222 29.501 29.700 0.038 0.000 0.744 108 E HN 0.324 nan 8.360 nan 0.000 0.451 109 N N -0.283 118.493 118.700 0.126 0.000 2.331 109 N HA -0.065 4.678 4.740 0.006 0.000 0.180 109 N C 1.652 177.375 175.510 0.355 0.000 1.019 109 N CA 0.522 53.709 53.050 0.228 0.000 0.881 109 N CB 0.023 38.715 38.487 0.341 0.000 0.972 109 N HN 0.025 nan 8.380 nan 0.000 0.435 110 V N 1.327 121.408 119.914 0.278 0.000 2.358 110 V HA -0.146 3.977 4.120 0.006 0.000 0.246 110 V C 2.384 178.618 176.094 0.233 0.000 1.047 110 V CA 1.681 64.143 62.300 0.269 0.000 1.035 110 V CB -0.848 30.997 31.823 0.036 0.000 0.658 110 V HN 0.253 nan 8.190 nan 0.000 0.452 111 A N -0.181 122.727 122.820 0.148 0.000 1.902 111 A HA -0.157 4.167 4.320 0.006 0.000 0.217 111 A C 2.386 180.022 177.584 0.086 0.000 1.181 111 A CA 2.100 54.218 52.037 0.135 0.000 0.623 111 A CB -0.651 18.413 19.000 0.107 0.000 0.818 111 A HN 0.334 nan 8.150 nan 0.000 0.443 112 V N -1.351 118.496 119.914 -0.111 0.000 2.358 112 V HA -0.264 3.860 4.120 0.006 0.000 0.246 112 V C 2.345 178.431 176.094 -0.013 0.000 1.047 112 V CA 2.006 64.131 62.300 -0.293 0.000 1.035 112 V CB -1.063 30.495 31.823 -0.443 0.000 0.658 112 V HN 0.726 nan 8.190 nan 0.000 0.452 113 Y N 0.761 120.995 120.300 -0.111 0.000 2.128 113 Y HA -0.275 4.279 4.550 0.006 0.000 0.284 113 Y C 2.246 178.054 175.900 -0.153 0.000 1.154 113 Y CA 1.964 59.876 58.100 -0.314 0.000 1.149 113 Y CB -0.278 37.964 38.460 -0.365 0.000 0.976 113 Y HN 0.187 nan 8.280 nan 0.000 0.505 114 I N -0.708 119.849 120.570 -0.022 0.000 2.179 114 I HA -0.336 3.838 4.170 0.006 0.000 0.242 114 I C 2.522 178.619 176.117 -0.033 0.000 1.088 114 I CA 1.472 62.733 61.300 -0.065 0.000 1.357 114 I CB -0.717 37.348 38.000 0.109 0.000 1.051 114 I HN 0.532 nan 8.210 nan 0.000 0.409 115 W N 2.602 123.868 121.300 -0.057 0.000 2.318 115 W HA -0.267 4.397 4.660 0.007 0.000 0.313 115 W C 1.993 178.459 176.519 -0.088 0.000 1.221 115 W CA 2.005 59.350 57.345 0.002 0.000 1.266 115 W CB -0.443 29.151 29.460 0.224 0.000 1.150 115 W HN 0.223 nan 8.180 nan 0.000 0.496 116 D N 0.039 120.515 120.400 0.127 0.000 2.117 116 D HA -0.182 4.461 4.640 0.006 0.000 0.198 116 D C 1.716 177.880 176.300 -0.227 0.000 0.982 116 D CA 1.354 55.343 54.000 -0.018 0.000 0.828 116 D CB -0.776 39.978 40.800 -0.075 0.000 0.967 116 D HN 0.126 nan 8.370 nan 0.000 0.464 117 N N 0.272 118.744 118.700 -0.379 0.000 2.120 117 N HA -0.062 4.682 4.740 0.006 0.000 0.188 117 N C 1.973 177.317 175.510 -0.277 0.000 1.024 117 N CA 0.402 53.223 53.050 -0.381 0.000 0.852 117 N CB -0.350 37.826 38.487 -0.518 0.000 1.003 117 N HN 0.198 nan 8.380 nan 0.000 0.424 118 L N 0.782 121.836 121.223 -0.282 0.000 2.046 118 L HA -0.147 4.196 4.340 0.006 0.000 0.208 118 L C 2.185 178.844 176.870 -0.352 0.000 1.077 118 L CA 1.052 55.715 54.840 -0.296 0.000 0.747 118 L CB -0.338 41.531 42.059 -0.317 0.000 0.896 118 L HN 0.217 nan 8.230 nan 0.000 0.432 119 Q N 0.077 119.645 119.800 -0.386 0.000 2.364 119 Q HA -0.201 4.142 4.340 0.006 0.000 0.209 119 Q C 2.008 177.869 176.000 -0.231 0.000 0.977 119 Q CA 1.033 56.631 55.803 -0.342 0.000 0.885 119 Q CB -0.072 28.478 28.738 -0.313 0.000 0.941 119 Q HN 0.520 nan 8.270 nan 0.000 0.464 120 K N 0.222 120.501 120.400 -0.202 0.000 2.283 120 K HA -0.085 4.238 4.320 0.006 0.000 0.202 120 K C 2.037 178.547 176.600 -0.150 0.000 1.048 120 K CA 1.274 57.472 56.287 -0.148 0.000 0.948 120 K CB 0.244 32.667 32.500 -0.129 0.000 0.742 120 K HN 0.165 nan 8.250 nan 0.000 0.458 121 V N -2.558 117.227 119.914 -0.214 0.000 3.359 121 V HA 0.189 4.312 4.120 0.006 0.000 0.245 121 V C 0.740 176.540 176.094 -0.489 0.000 1.247 121 V CA -0.302 61.853 62.300 -0.241 0.000 1.145 121 V CB -0.210 31.530 31.823 -0.139 0.000 0.906 121 V HN -0.026 nan 8.190 nan 0.000 0.464 122 L N 2.743 123.627 121.223 -0.564 0.000 2.456 122 L HA 0.340 4.683 4.340 0.006 0.000 0.272 122 L C -1.879 174.786 176.870 -0.341 0.000 1.189 122 L CA -1.419 53.057 54.840 -0.608 0.000 0.846 122 L CB 0.162 41.931 42.059 -0.483 0.000 1.111 122 L HN 0.175 nan 8.230 nan 0.000 0.475 123 P HA 0.019 nan 4.420 nan 0.000 0.269 123 P C -0.537 176.692 177.300 -0.118 0.000 1.217 123 P CA -0.395 62.626 63.100 -0.131 0.000 0.783 123 P CB 0.378 32.037 31.700 -0.069 0.000 0.898 124 V N 1.608 121.477 119.914 -0.075 0.000 2.655 124 V HA 0.310 4.433 4.120 0.006 0.000 0.300 124 V C 1.607 177.689 176.094 -0.021 0.000 1.044 124 V CA 1.768 64.036 62.300 -0.053 0.000 1.095 124 V CB -0.212 31.594 31.823 -0.028 0.000 0.952 124 V HN 1.044 nan 8.190 nan 0.000 0.485 125 G N 3.487 112.286 108.800 -0.001 0.000 2.157 125 G HA2 -0.204 3.759 3.960 0.006 0.000 0.239 125 G HA3 -0.204 3.759 3.960 0.006 0.000 0.239 125 G C 0.359 175.343 174.900 0.140 0.000 0.982 125 G CA 0.219 45.366 45.100 0.077 0.000 0.650 125 G HN 0.646 nan 8.290 nan 0.000 0.527 126 V N -0.205 119.724 119.914 0.025 0.000 3.048 126 V HA 0.378 4.502 4.120 0.006 0.000 0.241 126 V C 1.392 177.432 176.094 -0.091 0.000 1.129 126 V CA 0.711 63.032 62.300 0.035 0.000 1.128 126 V CB 0.089 31.894 31.823 -0.029 0.000 0.849 126 V HN 0.339 nan 8.190 nan 0.000 0.475 127 L N 0.006 121.088 121.223 -0.235 0.000 2.513 127 L HA 0.030 4.373 4.340 0.006 0.000 0.272 127 L C 0.568 177.265 176.870 -0.287 0.000 1.187 127 L CA 0.859 55.470 54.840 -0.382 0.000 0.895 127 L CB 0.240 41.815 42.059 -0.807 0.000 1.147 127 L HN 0.362 nan 8.230 nan 0.000 0.483 128 Y N 4.808 124.906 120.300 -0.337 0.000 2.609 128 Y HA 0.352 4.909 4.550 0.011 0.000 0.281 128 Y C 0.472 176.432 175.900 0.100 0.000 1.132 128 Y CA 0.234 58.173 58.100 -0.267 0.000 1.264 128 Y CB 0.443 38.646 38.460 -0.428 0.000 1.325 128 Y HN 0.602 nan 8.280 nan 0.000 0.514 129 K N 0.579 121.011 120.400 0.053 0.000 2.557 129 K HA 0.548 4.872 4.320 0.006 0.000 0.261 129 K C -2.319 174.396 176.600 0.192 0.000 0.932 129 K CA -0.674 55.645 56.287 0.054 0.000 0.829 129 K CB 2.218 34.651 32.500 -0.113 0.000 1.358 129 K HN -0.192 nan 8.250 nan 0.000 0.430 130 V N 3.703 123.776 119.914 0.265 0.000 2.444 130 V HA 0.418 4.541 4.120 0.006 0.000 0.294 130 V C -0.695 175.508 176.094 0.180 0.000 1.022 130 V CA -0.748 61.703 62.300 0.251 0.000 0.850 130 V CB 1.637 33.681 31.823 0.369 0.000 0.992 130 V HN 0.667 nan 8.190 nan 0.000 0.426 131 K N 4.061 124.551 120.400 0.150 0.000 2.323 131 K HA 0.775 5.098 4.320 0.006 0.000 0.259 131 K C -1.690 174.990 176.600 0.133 0.000 0.947 131 K CA -0.465 55.877 56.287 0.091 0.000 0.819 131 K CB 2.038 34.574 32.500 0.061 0.000 1.109 131 K HN 0.476 nan 8.250 nan 0.000 0.429 132 V N 5.091 125.056 119.914 0.085 0.000 2.487 132 V HA 0.319 4.443 4.120 0.006 0.000 0.298 132 V C -1.261 174.887 176.094 0.090 0.000 1.028 132 V CA -0.857 61.546 62.300 0.171 0.000 0.860 132 V CB 1.098 33.038 31.823 0.195 0.000 0.991 132 V HN 0.639 nan 8.190 nan 0.000 0.427 133 Y N 2.434 122.770 120.300 0.059 0.000 2.404 133 Y HA 0.284 4.837 4.550 0.004 0.000 0.344 133 Y C 1.306 177.147 175.900 -0.098 0.000 0.970 133 Y CA -0.399 57.693 58.100 -0.014 0.000 1.180 133 Y CB 1.149 39.592 38.460 -0.029 0.000 1.138 133 Y HN 0.758 nan 8.280 nan 0.000 0.510 134 E N 1.683 121.847 120.200 -0.061 0.000 2.107 134 E HA -0.084 4.269 4.350 0.006 0.000 0.191 134 E C 0.366 176.674 176.600 -0.486 0.000 0.982 134 E CA 1.262 57.386 56.400 -0.460 0.000 0.809 134 E CB 0.462 29.900 29.700 -0.438 0.000 0.756 134 E HN 0.745 nan 8.360 nan 0.000 0.459 135 T N -3.221 111.223 114.554 -0.182 0.000 2.778 135 T HA 0.154 4.508 4.350 0.006 0.000 0.293 135 T C 0.202 174.929 174.700 0.044 0.000 1.144 135 T CA -0.594 61.456 62.100 -0.082 0.000 1.010 135 T CB 1.041 69.880 68.868 -0.050 0.000 1.325 135 T HN -0.244 nan 8.240 nan 0.000 0.515 136 D N 0.572 120.993 120.400 0.034 0.000 2.221 136 D HA -0.065 4.578 4.640 0.006 0.000 0.204 136 D C 1.227 177.608 176.300 0.135 0.000 0.982 136 D CA 1.196 55.242 54.000 0.076 0.000 0.857 136 D CB -0.077 40.735 40.800 0.019 0.000 0.934 136 D HN 0.481 nan 8.370 nan 0.000 0.475 137 N N 0.246 118.990 118.700 0.074 0.000 2.205 137 N HA 0.015 4.758 4.740 0.006 0.000 0.201 137 N C -0.559 174.966 175.510 0.025 0.000 1.128 137 N CA 0.018 53.099 53.050 0.051 0.000 0.867 137 N CB 0.520 39.024 38.487 0.028 0.000 0.996 137 N HN 0.054 nan 8.380 nan 0.000 0.503 138 N N 0.940 119.648 118.700 0.013 0.000 2.491 138 N HA 0.427 5.171 4.740 0.006 0.000 0.274 138 N C -0.820 174.653 175.510 -0.061 0.000 1.023 138 N CA -0.164 52.871 53.050 -0.025 0.000 0.902 138 N CB 1.867 40.331 38.487 -0.039 0.000 1.267 138 N HN -0.000 nan 8.380 nan 0.000 0.503 139 I N 0.920 121.425 120.570 -0.109 0.000 2.647 139 I HA 0.508 4.681 4.170 0.006 0.000 0.295 139 I C -0.578 175.461 176.117 -0.130 0.000 1.078 139 I CA -1.144 60.023 61.300 -0.222 0.000 1.048 139 I CB 2.433 40.193 38.000 -0.399 0.000 1.239 139 I HN -0.058 nan 8.210 nan 0.000 0.421 140 V N 5.897 125.749 119.914 -0.104 0.000 2.604 140 V HA 0.489 4.612 4.120 0.006 0.000 0.305 140 V C -0.375 175.703 176.094 -0.027 0.000 1.043 140 V CA -0.706 61.573 62.300 -0.035 0.000 0.888 140 V CB 2.442 34.276 31.823 0.019 0.000 0.995 140 V HN 0.409 nan 8.190 nan 0.000 0.429 141 V N 4.714 124.623 119.914 -0.008 0.000 2.448 141 V HA 0.481 4.604 4.120 0.006 0.000 0.295 141 V C -1.271 174.859 176.094 0.060 0.000 1.025 141 V CA -0.702 61.604 62.300 0.010 0.000 0.859 141 V CB 1.772 33.574 31.823 -0.034 0.000 0.988 141 V HN 0.768 nan 8.190 nan 0.000 0.431 142 Y N 4.052 124.295 120.300 -0.094 0.000 2.376 142 Y HA 0.516 5.070 4.550 0.006 0.000 0.340 142 Y C 0.549 176.258 175.900 -0.318 0.000 0.965 142 Y CA -1.048 56.928 58.100 -0.206 0.000 1.078 142 Y CB 2.090 40.439 38.460 -0.186 0.000 1.193 142 Y HN 0.606 nan 8.280 nan 0.000 0.452 143 K N 3.516 123.297 120.400 -1.030 0.000 2.506 143 K HA 0.299 4.622 4.320 0.006 0.000 0.204 143 K C 0.774 176.488 176.600 -1.478 0.000 1.045 143 K CA 0.363 56.055 56.287 -0.991 0.000 1.074 143 K CB 0.825 32.968 32.500 -0.595 0.000 0.842 143 K HN 1.008 nan 8.250 nan 0.000 0.514 144 G N 1.943 109.183 108.800 -2.601 0.000 2.168 144 G HA2 -0.308 3.656 3.960 0.006 0.000 0.257 144 G HA3 -0.308 3.656 3.960 0.006 0.000 0.257 144 G C -0.171 174.264 174.900 -0.776 0.000 0.997 144 G CA 0.523 44.501 45.100 -1.871 0.000 0.708 144 G HN 0.411 nan 8.290 nan 0.000 0.520 145 E N 0.000 119.797 120.200 -0.671 0.000 2.725 145 E HA 0.000 4.353 4.350 0.006 0.000 0.291 145 E CA 0.000 56.220 56.400 -0.299 0.000 0.976 145 E CB 0.000 29.560 29.700 -0.233 0.000 0.812 145 E HN 0.000 nan 8.360 nan 0.000 0.440