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 3kl2_1_B DATA FIRST_RESID 37 DATA SEQUENCE ELDPARTAIV LIEYQNEFTS DGGVLHGAVA DVMQHTGMLA NTVAVVDAAR DATA SEQUENCE QAGVPIMHAP ITFAEGYGEL TRHPYGILKG VVDGKAFVKG TWGAAIVDEL DATA SEQUENCE APVNGDIVIE GKRGLDTFAS TNLDFILRSK GVDTIVLGGF LTNCCVESTM DATA SEQUENCE RTGYERGFRV ITLTDCVAAT SQEEHNNAIS YDFPMFSVPM TSADVIAALE 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 37 E HA 0.000 nan 4.350 nan 0.000 0.291 37 E C 0.000 176.609 176.600 0.015 0.000 1.382 37 E CA 0.000 56.408 56.400 0.013 0.000 0.976 37 E CB 0.000 29.707 29.700 0.011 0.000 0.812 38 L N 2.213 123.444 121.223 0.013 0.000 2.376 38 L HA 0.533 4.873 4.340 -0.000 0.000 0.275 38 L C -0.831 176.046 176.870 0.011 0.000 0.987 38 L CA -1.240 53.609 54.840 0.014 0.000 0.828 38 L CB 2.205 44.272 42.059 0.012 0.000 1.249 38 L HN 0.713 nan 8.230 nan 0.000 0.409 39 D N 5.150 125.557 120.400 0.013 0.000 2.316 39 D HA 0.215 4.855 4.640 -0.000 0.000 0.245 39 D C -1.785 174.522 176.300 0.011 0.000 1.171 39 D CA -1.932 52.075 54.000 0.011 0.000 0.856 39 D CB 2.032 42.839 40.800 0.011 0.000 1.090 39 D HN 0.177 nan 8.370 nan 0.000 0.476 40 P HA -0.045 nan 4.420 nan 0.000 0.218 40 P C 0.795 178.099 177.300 0.006 0.000 1.149 40 P CA 0.836 63.939 63.100 0.005 0.000 0.817 40 P CB 0.203 31.904 31.700 0.002 0.000 0.785 41 A N -0.668 122.156 122.820 0.007 0.000 2.209 41 A HA 0.111 4.431 4.320 -0.000 0.000 0.212 41 A C 1.981 179.573 177.584 0.013 0.000 1.158 41 A CA 1.384 53.425 52.037 0.008 0.000 0.742 41 A CB -0.988 18.015 19.000 0.005 0.000 0.790 41 A HN 0.225 nan 8.150 nan 0.000 0.472 42 R N -0.541 119.970 120.500 0.019 0.000 2.616 42 R HA 0.433 4.773 4.340 -0.000 0.000 0.427 42 R C 0.049 176.375 176.300 0.043 0.000 1.030 42 R CA 0.599 56.718 56.100 0.032 0.000 1.133 42 R CB -0.899 29.418 30.300 0.028 0.000 1.444 42 R HN 0.307 nan 8.270 nan 0.000 0.578 43 T N -0.370 114.201 114.554 0.029 0.000 2.900 43 T HA 0.842 5.192 4.350 -0.000 0.000 0.295 43 T C -0.846 173.857 174.700 0.004 0.000 1.044 43 T CA -0.102 62.011 62.100 0.023 0.000 0.995 43 T CB 1.809 70.685 68.868 0.014 0.000 1.072 43 T HN 0.634 nan 8.240 nan 0.000 0.473 44 A N 2.248 125.061 122.820 -0.012 0.000 2.475 44 A HA 0.785 5.105 4.320 -0.000 0.000 0.301 44 A C -1.191 176.359 177.584 -0.058 0.000 1.059 44 A CA -0.795 51.218 52.037 -0.040 0.000 0.710 44 A CB 0.998 19.968 19.000 -0.050 0.000 1.288 44 A HN 0.682 nan 8.150 nan 0.000 0.408 45 I N 2.069 122.594 120.570 -0.075 0.000 2.342 45 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 45 I C -0.341 175.705 176.117 -0.118 0.000 1.010 45 I CA -0.550 60.696 61.300 -0.090 0.000 1.308 45 I CB 0.784 38.719 38.000 -0.108 0.000 1.400 45 I HN 0.248 nan 8.210 nan 0.000 0.488 46 V N 7.761 127.614 119.914 -0.102 0.000 2.378 46 V HA 0.418 4.538 4.120 -0.000 0.000 0.288 46 V C 0.044 176.110 176.094 -0.047 0.000 1.016 46 V CA -0.578 61.658 62.300 -0.106 0.000 0.840 46 V CB 2.073 33.815 31.823 -0.135 0.000 0.994 46 V HN 0.427 nan 8.190 nan 0.000 0.431 47 L N 6.383 127.587 121.223 -0.032 0.000 2.295 47 L HA 0.573 4.913 4.340 -0.000 0.000 0.281 47 L C -0.451 176.588 176.870 0.282 0.000 1.018 47 L CA -0.337 54.598 54.840 0.158 0.000 0.841 47 L CB 1.436 43.465 42.059 -0.050 0.000 1.218 47 L HN 0.500 nan 8.230 nan 0.000 0.424 48 I N 3.701 124.429 120.570 0.263 0.000 2.301 48 I HA 0.112 4.282 4.170 -0.000 0.000 0.292 48 I C 0.435 176.674 176.117 0.204 0.000 1.046 48 I CA -0.155 61.237 61.300 0.154 0.000 1.282 48 I CB 0.554 38.589 38.000 0.058 0.000 1.409 48 I HN 0.715 nan 8.210 nan 0.000 0.484 49 E N 3.503 123.833 120.200 0.216 0.000 2.513 49 E HA -0.261 4.089 4.350 -0.000 0.000 0.257 49 E C -0.813 175.948 176.600 0.268 0.000 1.098 49 E CA 0.417 56.949 56.400 0.219 0.000 0.752 49 E CB -1.307 28.550 29.700 0.262 0.000 1.324 49 E HN 0.549 nan 8.360 nan 0.000 0.403 50 Y N 0.976 121.468 120.300 0.321 0.000 2.758 50 Y HA 0.077 4.627 4.550 -0.000 0.000 0.351 50 Y C 0.953 176.931 175.900 0.131 0.000 1.214 50 Y CA 0.420 58.706 58.100 0.311 0.000 1.983 50 Y CB 0.036 38.671 38.460 0.291 0.000 2.062 50 Y HN 0.116 nan 8.280 nan 0.000 0.416 51 Q N -0.017 119.868 119.800 0.140 0.000 2.345 51 Q HA 0.251 4.591 4.340 -0.000 0.000 0.268 51 Q C 0.692 176.601 176.000 -0.152 0.000 1.054 51 Q CA -0.948 54.854 55.803 -0.001 0.000 0.835 51 Q CB 1.273 30.045 28.738 0.056 0.000 1.339 51 Q HN 0.364 nan 8.270 nan 0.000 0.447 52 N N 1.224 119.701 118.700 -0.372 0.000 2.132 52 N HA -0.236 4.504 4.740 -0.000 0.000 0.191 52 N C 1.187 176.413 175.510 -0.474 0.000 1.015 52 N CA 1.316 54.000 53.050 -0.611 0.000 0.864 52 N CB 0.179 37.741 38.487 -1.540 0.000 1.006 52 N HN 0.612 nan 8.380 nan 0.000 0.430 53 E N -0.404 119.513 120.200 -0.471 0.000 2.219 53 E HA -0.119 4.231 4.350 -0.000 0.000 0.198 53 E C 1.197 177.551 176.600 -0.409 0.000 0.998 53 E CA 1.094 57.194 56.400 -0.500 0.000 0.818 53 E CB -0.059 29.081 29.700 -0.932 0.000 0.741 53 E HN 0.293 nan 8.360 nan 0.000 0.477 54 F N -1.131 118.642 119.950 -0.294 0.000 2.343 54 F HA 0.069 4.596 4.527 -0.000 0.000 0.286 54 F C 2.553 178.289 175.800 -0.106 0.000 1.057 54 F CA 1.416 59.200 58.000 -0.361 0.000 1.365 54 F CB -0.821 37.531 39.000 -1.079 0.000 1.114 54 F HN 0.090 nan 8.300 nan 0.000 0.545 55 T N -3.024 111.570 114.554 0.066 0.000 3.014 55 T HA 0.097 4.447 4.350 -0.000 0.000 0.263 55 T C 0.755 175.487 174.700 0.055 0.000 1.078 55 T CA 0.492 62.707 62.100 0.192 0.000 1.135 55 T CB -0.383 68.581 68.868 0.160 0.000 0.895 55 T HN -0.010 nan 8.240 nan 0.000 0.480 56 S N 1.681 117.292 115.700 -0.147 0.000 2.503 56 S HA 0.435 4.905 4.470 -0.000 0.000 0.301 56 S C -0.964 173.400 174.600 -0.393 0.000 1.087 56 S CA -0.907 57.144 58.200 -0.247 0.000 1.042 56 S CB 1.440 64.679 63.200 0.065 0.000 1.043 56 S HN 0.271 nan 8.310 nan 0.000 0.489 57 D N 1.456 121.597 120.400 -0.432 0.000 2.586 57 D HA 0.303 4.943 4.640 -0.000 0.000 0.234 57 D C 1.324 177.656 176.300 0.053 0.000 1.132 57 D CA 2.107 56.016 54.000 -0.151 0.000 0.860 57 D CB 0.519 41.283 40.800 -0.060 0.000 1.159 57 D HN 0.928 nan 8.370 nan 0.000 0.490 58 G N 2.069 110.920 108.800 0.085 0.000 2.345 58 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 58 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 58 G C 0.787 175.826 174.900 0.233 0.000 1.058 58 G CA 0.090 45.242 45.100 0.087 0.000 0.632 58 G HN 0.845 nan 8.290 nan 0.000 0.508 59 G N 0.508 109.519 108.800 0.351 0.000 2.178 59 G HA2 0.428 4.388 3.960 -0.000 0.000 0.244 59 G HA3 0.428 4.388 3.960 -0.000 0.000 0.244 59 G C 1.333 176.271 174.900 0.063 0.000 1.213 59 G CA 0.524 45.720 45.100 0.160 0.000 0.912 59 G HN 1.024 nan 8.290 nan 0.000 0.474 60 V N 3.191 123.078 119.914 -0.045 0.000 2.370 60 V HA -0.216 3.904 4.120 -0.000 0.000 0.252 60 V C 2.402 178.451 176.094 -0.075 0.000 1.068 60 V CA 1.825 64.077 62.300 -0.080 0.000 1.061 60 V CB -0.359 31.360 31.823 -0.173 0.000 0.656 60 V HN 0.670 nan 8.190 nan 0.000 0.455 61 L N -1.498 119.651 121.223 -0.123 0.000 2.808 61 L HA 0.197 4.537 4.340 -0.000 0.000 0.246 61 L C 1.955 178.873 176.870 0.081 0.000 1.153 61 L CA 0.051 54.862 54.840 -0.049 0.000 0.956 61 L CB -0.223 41.737 42.059 -0.165 0.000 1.270 61 L HN 0.377 nan 8.230 nan 0.000 0.528 62 H N 0.553 119.628 119.070 0.008 0.000 2.389 62 H HA -0.063 4.493 4.556 -0.000 0.000 0.299 62 H C 2.046 177.413 175.328 0.065 0.000 1.081 62 H CA 1.654 57.738 56.048 0.060 0.000 1.345 62 H CB 0.129 29.923 29.762 0.055 0.000 1.393 62 H HN 0.201 nan 8.280 nan 0.000 0.520 63 G N 0.136 108.910 108.800 -0.044 0.000 2.469 63 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.219 63 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.219 63 G C 1.835 176.670 174.900 -0.109 0.000 1.150 63 G CA 1.026 46.072 45.100 -0.090 0.000 0.763 63 G HN 0.620 nan 8.290 nan 0.000 0.561 64 A N -0.018 122.776 122.820 -0.045 0.000 2.066 64 A HA 0.250 4.570 4.320 -0.000 0.000 0.218 64 A C 2.362 179.928 177.584 -0.029 0.000 1.157 64 A CA 1.924 53.952 52.037 -0.014 0.000 0.670 64 A CB -0.216 18.808 19.000 0.041 0.000 0.804 64 A HN 0.995 nan 8.150 nan 0.000 0.453 65 V N -4.633 115.249 119.914 -0.055 0.000 3.528 65 V HA 0.501 4.621 4.120 -0.000 0.000 0.294 65 V C 1.983 177.986 176.094 -0.151 0.000 1.404 65 V CA 0.686 62.956 62.300 -0.050 0.000 1.065 65 V CB -0.573 31.306 31.823 0.093 0.000 0.904 65 V HN 0.361 nan 8.190 nan 0.000 0.435 66 A N 1.258 123.891 122.820 -0.312 0.000 1.892 66 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 66 A C 1.923 179.361 177.584 -0.242 0.000 1.188 66 A CA 2.477 54.313 52.037 -0.335 0.000 0.631 66 A CB -0.767 18.001 19.000 -0.387 0.000 0.822 66 A HN 0.566 nan 8.150 nan 0.000 0.447 67 D N -0.285 119.954 120.400 -0.269 0.000 2.084 67 D HA -0.116 4.524 4.640 -0.000 0.000 0.194 67 D C 2.139 177.993 176.300 -0.744 0.000 0.990 67 D CA 1.800 55.530 54.000 -0.449 0.000 0.826 67 D CB -0.520 40.116 40.800 -0.274 0.000 0.971 67 D HN 0.254 nan 8.370 nan 0.000 0.453 68 V N 1.133 120.780 119.914 -0.445 0.000 2.427 68 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 68 V C 2.588 178.487 176.094 -0.325 0.000 1.051 68 V CA 1.133 63.190 62.300 -0.404 0.000 1.048 68 V CB -0.460 31.143 31.823 -0.366 0.000 0.666 68 V HN 0.173 nan 8.190 nan 0.000 0.456 69 M N -0.451 119.017 119.600 -0.220 0.000 2.082 69 M HA -0.307 4.173 4.480 -0.000 0.000 0.258 69 M C 2.431 178.677 176.300 -0.091 0.000 1.069 69 M CA 2.231 57.468 55.300 -0.105 0.000 1.102 69 M CB -0.486 32.136 32.600 0.036 0.000 1.336 69 M HN 0.384 nan 8.290 nan 0.000 0.404 70 Q N -0.220 119.496 119.800 -0.141 0.000 2.020 70 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 70 Q C 1.728 177.718 176.000 -0.017 0.000 0.982 70 Q CA 1.867 57.622 55.803 -0.079 0.000 0.838 70 Q CB -0.156 28.522 28.738 -0.101 0.000 0.899 70 Q HN 0.664 nan 8.270 nan 0.000 0.423 71 H N -1.188 117.845 119.070 -0.061 0.000 2.421 71 H HA -0.087 4.469 4.556 -0.000 0.000 0.298 71 H C 2.147 177.437 175.328 -0.064 0.000 1.087 71 H CA 1.462 57.471 56.048 -0.065 0.000 1.330 71 H CB 0.131 29.839 29.762 -0.089 0.000 1.388 71 H HN 0.467 nan 8.280 nan 0.000 0.526 72 T N -3.740 110.819 114.554 0.008 0.000 3.040 72 T HA 0.204 4.554 4.350 -0.000 0.000 0.252 72 T C 1.813 176.520 174.700 0.012 0.000 1.064 72 T CA 0.392 62.490 62.100 -0.003 0.000 1.110 72 T CB 0.254 69.085 68.868 -0.062 0.000 0.921 72 T HN 0.507 nan 8.240 nan 0.000 0.480 73 G N 2.301 111.107 108.800 0.010 0.000 2.198 73 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 73 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 73 G C 0.671 175.591 174.900 0.033 0.000 1.042 73 G CA 0.641 45.757 45.100 0.027 0.000 0.791 73 G HN 0.775 nan 8.290 nan 0.000 0.502 74 M N -1.595 118.014 119.600 0.015 0.000 2.159 74 M HA 0.203 4.683 4.480 -0.000 0.000 0.263 74 M C 2.087 178.444 176.300 0.095 0.000 1.063 74 M CA 2.421 57.734 55.300 0.022 0.000 1.110 74 M CB -0.542 32.011 32.600 -0.078 0.000 1.374 74 M HN 0.396 nan 8.290 nan 0.000 0.411 75 L N 0.943 122.240 121.223 0.123 0.000 1.994 75 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 75 L C 2.662 179.598 176.870 0.110 0.000 1.071 75 L CA 2.255 57.204 54.840 0.181 0.000 0.745 75 L CB -1.268 40.906 42.059 0.193 0.000 0.892 75 L HN 0.430 nan 8.230 nan 0.000 0.431 76 A N -0.595 122.272 122.820 0.078 0.000 1.930 76 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 76 A C 2.026 179.632 177.584 0.037 0.000 1.175 76 A CA 1.654 53.722 52.037 0.052 0.000 0.627 76 A CB -0.756 18.271 19.000 0.046 0.000 0.815 76 A HN 0.605 nan 8.150 nan 0.000 0.443 77 N N 0.069 118.793 118.700 0.040 0.000 2.120 77 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 77 N C 1.699 177.220 175.510 0.018 0.000 1.024 77 N CA 1.960 55.028 53.050 0.030 0.000 0.852 77 N CB -0.981 37.527 38.487 0.034 0.000 1.003 77 N HN 0.485 nan 8.380 nan 0.000 0.424 78 T N 1.268 115.838 114.554 0.026 0.000 2.708 78 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 78 T C 2.210 176.869 174.700 -0.069 0.000 1.037 78 T CA 0.878 62.961 62.100 -0.029 0.000 1.146 78 T CB -0.433 68.408 68.868 -0.045 0.000 0.865 78 T HN -0.037 nan 8.240 nan 0.000 0.435 79 V N 1.859 121.749 119.914 -0.040 0.000 2.282 79 V HA -0.260 3.860 4.120 -0.000 0.000 0.249 79 V C 2.877 178.956 176.094 -0.024 0.000 1.057 79 V CA 1.921 64.201 62.300 -0.032 0.000 1.032 79 V CB -1.265 30.558 31.823 -0.000 0.000 0.645 79 V HN 0.561 nan 8.190 nan 0.000 0.447 80 A N -0.409 122.405 122.820 -0.010 0.000 1.877 80 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 80 A C 2.399 179.974 177.584 -0.015 0.000 1.186 80 A CA 2.150 54.183 52.037 -0.007 0.000 0.620 80 A CB -0.769 18.233 19.000 0.003 0.000 0.822 80 A HN 0.330 nan 8.150 nan 0.000 0.443 81 V N -0.325 119.577 119.914 -0.021 0.000 2.255 81 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 81 V C 2.585 178.653 176.094 -0.044 0.000 1.051 81 V CA 2.150 64.434 62.300 -0.028 0.000 1.018 81 V CB -0.926 30.880 31.823 -0.028 0.000 0.641 81 V HN 0.370 nan 8.190 nan 0.000 0.445 82 V N 0.253 120.127 119.914 -0.067 0.000 2.332 82 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 82 V C 2.288 178.354 176.094 -0.047 0.000 1.055 82 V CA 2.317 64.571 62.300 -0.078 0.000 1.038 82 V CB -0.774 30.987 31.823 -0.103 0.000 0.651 82 V HN 0.574 nan 8.190 nan 0.000 0.450 83 D N 0.333 120.714 120.400 -0.032 0.000 2.123 83 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 83 D C 2.197 178.488 176.300 -0.015 0.000 0.992 83 D CA 1.680 55.669 54.000 -0.018 0.000 0.833 83 D CB -0.372 40.422 40.800 -0.010 0.000 0.954 83 D HN 0.461 nan 8.370 nan 0.000 0.455 84 A N 0.868 123.679 122.820 -0.016 0.000 1.898 84 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 84 A C 2.305 179.881 177.584 -0.015 0.000 1.181 84 A CA 2.045 54.075 52.037 -0.012 0.000 0.620 84 A CB -0.743 18.251 19.000 -0.009 0.000 0.819 84 A HN 0.223 nan 8.150 nan 0.000 0.442 85 A N -0.119 122.687 122.820 -0.023 0.000 1.908 85 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 85 A C 2.275 179.845 177.584 -0.022 0.000 1.181 85 A CA 1.551 53.572 52.037 -0.026 0.000 0.627 85 A CB -0.507 18.468 19.000 -0.042 0.000 0.818 85 A HN 0.513 nan 8.150 nan 0.000 0.445 86 R N -1.277 119.209 120.500 -0.022 0.000 2.073 86 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 86 R C 2.845 179.140 176.300 -0.009 0.000 1.134 86 R CA 1.891 57.982 56.100 -0.015 0.000 0.952 86 R CB -0.855 29.438 30.300 -0.012 0.000 0.850 86 R HN 0.734 nan 8.270 nan 0.000 0.433 87 Q N 0.664 120.460 119.800 -0.008 0.000 2.112 87 Q HA -0.108 4.232 4.340 -0.000 0.000 0.206 87 Q C 2.062 178.059 176.000 -0.004 0.000 0.987 87 Q CA 1.965 57.765 55.803 -0.004 0.000 0.858 87 Q CB -0.727 28.009 28.738 -0.003 0.000 0.905 87 Q HN 0.564 nan 8.270 nan 0.000 0.420 88 A N -1.324 121.493 122.820 -0.006 0.000 2.119 88 A HA 0.442 4.762 4.320 -0.000 0.000 0.216 88 A C 2.138 179.719 177.584 -0.004 0.000 1.152 88 A CA 1.410 53.444 52.037 -0.004 0.000 0.708 88 A CB -0.243 18.754 19.000 -0.005 0.000 0.805 88 A HN 1.845 nan 8.150 nan 0.000 0.460 89 G N -1.871 106.925 108.800 -0.006 0.000 2.134 89 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.209 89 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.209 89 G C 0.020 174.916 174.900 -0.007 0.000 0.993 89 G CA -0.004 45.093 45.100 -0.005 0.000 0.669 89 G HN 0.766 nan 8.290 nan 0.000 0.519 90 V N 3.035 122.943 119.914 -0.011 0.000 2.406 90 V HA 0.437 4.557 4.120 -0.000 0.000 0.272 90 V C -1.135 174.944 176.094 -0.024 0.000 1.043 90 V CA -1.426 60.864 62.300 -0.015 0.000 0.915 90 V CB 1.361 33.173 31.823 -0.017 0.000 0.988 90 V HN 0.254 nan 8.190 nan 0.000 0.466 91 P HA 0.193 nan 4.420 nan 0.000 0.268 91 P C -0.891 176.377 177.300 -0.053 0.000 1.205 91 P CA -0.067 63.016 63.100 -0.028 0.000 0.771 91 P CB 0.851 32.540 31.700 -0.018 0.000 0.858 92 I N 4.054 124.584 120.570 -0.066 0.000 2.354 92 I HA 0.387 4.557 4.170 -0.000 0.000 0.292 92 I C 0.615 176.652 176.117 -0.133 0.000 0.989 92 I CA -0.626 60.596 61.300 -0.130 0.000 1.188 92 I CB 0.820 38.732 38.000 -0.147 0.000 1.342 92 I HN 0.305 nan 8.210 nan 0.000 0.457 93 M N 5.778 125.268 119.600 -0.183 0.000 2.093 93 M HA 0.373 4.853 4.480 -0.000 0.000 0.297 93 M C -0.662 175.540 176.300 -0.164 0.000 0.938 93 M CA -0.428 54.802 55.300 -0.116 0.000 0.920 93 M CB 1.733 34.279 32.600 -0.090 0.000 1.517 93 M HN 0.408 nan 8.290 nan 0.000 0.427 94 H N 1.658 120.712 119.070 -0.027 0.000 2.487 94 H HA 0.579 5.135 4.556 -0.000 0.000 0.333 94 H C -0.491 174.829 175.328 -0.013 0.000 1.114 94 H CA -0.396 55.653 56.048 0.002 0.000 1.310 94 H CB 1.677 31.445 29.762 0.008 0.000 1.462 94 H HN 0.774 nan 8.280 nan 0.000 0.516 95 A N 5.487 128.381 122.820 0.122 0.000 2.664 95 A HA 0.308 4.628 4.320 -0.000 0.000 0.338 95 A C -2.577 175.021 177.584 0.023 0.000 1.280 95 A CA -1.481 50.571 52.037 0.025 0.000 0.809 95 A CB 0.331 19.305 19.000 -0.042 0.000 1.114 95 A HN 0.365 nan 8.150 nan 0.000 0.479 96 P HA 0.376 nan 4.420 nan 0.000 0.281 96 P C -0.427 176.781 177.300 -0.153 0.000 1.249 96 P CA -0.258 62.816 63.100 -0.044 0.000 0.810 96 P CB 1.577 33.254 31.700 -0.038 0.000 1.008 97 I N 2.053 122.461 120.570 -0.270 0.000 2.377 97 I HA 0.423 4.593 4.170 -0.000 0.000 0.293 97 I C -0.174 175.697 176.117 -0.410 0.000 0.987 97 I CA -0.063 60.980 61.300 -0.429 0.000 1.185 97 I CB 1.442 39.097 38.000 -0.576 0.000 1.341 97 I HN 0.472 nan 8.210 nan 0.000 0.455 98 T N 2.915 117.163 114.554 -0.509 0.000 2.864 98 T HA 0.661 5.011 4.350 -0.000 0.000 0.299 98 T C -0.982 173.294 174.700 -0.706 0.000 1.166 98 T CA -0.640 61.261 62.100 -0.331 0.000 1.007 98 T CB 1.611 70.379 68.868 -0.167 0.000 1.219 98 T HN 0.308 nan 8.240 nan 0.000 0.506 99 F N 0.240 120.210 119.950 0.034 0.000 2.581 99 F HA 0.707 5.234 4.527 -0.000 0.000 0.311 99 F C 0.486 176.217 175.800 -0.115 0.000 1.113 99 F CA -1.220 56.780 58.000 -0.000 0.000 0.935 99 F CB 1.891 40.966 39.000 0.126 0.000 1.232 99 F HN 1.014 nan 8.300 nan 0.000 0.445 100 A N 1.803 124.651 122.820 0.046 0.000 2.498 100 A HA 0.167 4.487 4.320 -0.000 0.000 0.239 100 A C 0.317 177.815 177.584 -0.143 0.000 1.068 100 A CA -0.252 51.762 52.037 -0.037 0.000 0.766 100 A CB 0.105 19.094 19.000 -0.018 0.000 1.003 100 A HN 0.838 nan 8.150 nan 0.000 0.497 101 E N 1.007 121.116 120.200 -0.152 0.000 2.465 101 E HA 0.297 4.647 4.350 -0.000 0.000 0.260 101 E C 1.190 177.660 176.600 -0.217 0.000 0.980 101 E CA 1.004 57.269 56.400 -0.226 0.000 0.927 101 E CB 0.014 29.639 29.700 -0.125 0.000 0.934 101 E HN 1.478 nan 8.360 nan 0.000 0.459 102 G N 3.989 112.604 108.800 -0.309 0.000 2.176 102 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.232 102 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.232 102 G C 0.198 175.083 174.900 -0.026 0.000 0.986 102 G CA 0.016 45.044 45.100 -0.120 0.000 0.643 102 G HN 0.712 nan 8.290 nan 0.000 0.522 103 Y N -1.577 118.728 120.300 0.008 0.000 4.079 103 Y HA -0.271 4.279 4.550 -0.000 0.000 0.223 103 Y C 2.145 178.049 175.900 0.007 0.000 1.155 103 Y CA 1.318 59.414 58.100 -0.006 0.000 1.805 103 Y CB -1.814 36.588 38.460 -0.096 0.000 1.571 103 Y HN 0.848 nan 8.280 nan 0.000 0.654 104 G N -0.113 108.741 108.800 0.089 0.000 2.471 104 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.219 104 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.219 104 G C 1.257 176.204 174.900 0.078 0.000 1.125 104 G CA 0.800 45.939 45.100 0.064 0.000 0.775 104 G HN 0.623 nan 8.290 nan 0.000 0.548 105 E N -0.609 119.658 120.200 0.112 0.000 2.409 105 E HA 0.084 4.434 4.350 -0.000 0.000 0.198 105 E C 0.601 177.281 176.600 0.134 0.000 1.024 105 E CA 0.065 56.538 56.400 0.121 0.000 0.861 105 E CB 0.039 29.830 29.700 0.152 0.000 0.788 105 E HN 0.382 nan 8.360 nan 0.000 0.521 106 L N -0.689 120.615 121.223 0.135 0.000 2.286 106 L HA 0.271 4.611 4.340 -0.000 0.000 0.265 106 L C 0.504 177.410 176.870 0.059 0.000 1.012 106 L CA -0.998 53.902 54.840 0.099 0.000 0.818 106 L CB 1.575 43.681 42.059 0.078 0.000 1.337 106 L HN -0.189 nan 8.230 nan 0.000 0.438 107 T N 0.055 114.639 114.554 0.049 0.000 2.946 107 T HA 0.049 4.399 4.350 -0.000 0.000 0.311 107 T C 1.130 175.828 174.700 -0.003 0.000 1.063 107 T CA 0.617 62.744 62.100 0.045 0.000 1.139 107 T CB 0.827 69.745 68.868 0.083 0.000 0.994 107 T HN 0.765 nan 8.240 nan 0.000 0.547 108 R N 2.810 123.276 120.500 -0.057 0.000 2.339 108 R HA 0.022 4.362 4.340 -0.000 0.000 0.199 108 R C 1.009 177.085 176.300 -0.374 0.000 1.018 108 R CA 1.305 57.278 56.100 -0.211 0.000 1.036 108 R CB -0.754 29.376 30.300 -0.283 0.000 0.899 108 R HN 0.885 nan 8.270 nan 0.000 0.473 109 H N 0.274 119.361 119.070 0.029 0.000 2.511 109 H HA 0.255 4.810 4.556 -0.000 0.000 0.228 109 H C -2.540 172.826 175.328 0.064 0.000 1.424 109 H CA -2.211 53.859 56.048 0.036 0.000 1.321 109 H CB 0.922 30.709 29.762 0.041 0.000 1.720 109 H HN 0.354 nan 8.280 nan 0.000 0.512 110 P HA 0.078 nan 4.420 nan 0.000 0.272 110 P C -0.319 177.071 177.300 0.150 0.000 1.230 110 P CA -0.059 63.088 63.100 0.078 0.000 0.788 110 P CB 1.223 32.889 31.700 -0.057 0.000 0.949 111 Y N -1.567 118.740 120.300 0.012 0.000 2.665 111 Y HA 0.664 5.214 4.550 -0.000 0.000 0.336 111 Y C 0.675 176.578 175.900 0.005 0.000 1.085 111 Y CA -0.342 57.763 58.100 0.009 0.000 1.096 111 Y CB 0.489 38.958 38.460 0.014 0.000 1.301 111 Y HN 0.882 nan 8.280 nan 0.000 0.493 112 G N 1.335 110.138 108.800 0.004 0.000 2.575 112 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.267 112 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.267 112 G C 0.340 175.186 174.900 -0.090 0.000 1.264 112 G CA 0.664 45.717 45.100 -0.079 0.000 0.935 112 G HN 1.324 nan 8.290 nan 0.000 0.568 113 I N 0.643 121.161 120.570 -0.086 0.000 2.394 113 I HA 0.053 4.222 4.170 -0.000 0.000 0.251 113 I C 2.596 178.678 176.117 -0.059 0.000 1.136 113 I CA 1.571 62.849 61.300 -0.036 0.000 1.425 113 I CB -0.403 37.598 38.000 0.002 0.000 1.079 113 I HN 0.458 nan 8.210 nan 0.000 0.425 114 L N 0.078 121.234 121.223 -0.112 0.000 2.275 114 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 114 L C 2.441 179.195 176.870 -0.194 0.000 1.119 114 L CA 1.044 55.797 54.840 -0.145 0.000 0.790 114 L CB -0.667 41.301 42.059 -0.152 0.000 0.919 114 L HN 0.225 nan 8.230 nan 0.000 0.443 115 K N 0.436 120.748 120.400 -0.146 0.000 2.147 115 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 115 K C 2.002 178.519 176.600 -0.138 0.000 1.049 115 K CA 1.375 57.585 56.287 -0.128 0.000 0.936 115 K CB -0.192 32.279 32.500 -0.048 0.000 0.722 115 K HN 0.348 nan 8.250 nan 0.000 0.446 116 G N 0.204 108.943 108.800 -0.101 0.000 2.421 116 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.217 116 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.217 116 G C 1.428 176.254 174.900 -0.124 0.000 1.143 116 G CA 0.517 45.568 45.100 -0.082 0.000 0.784 116 G HN 0.173 nan 8.290 nan 0.000 0.541 117 V N 0.670 120.491 119.914 -0.154 0.000 2.343 117 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 117 V C 2.983 178.803 176.094 -0.457 0.000 1.051 117 V CA 1.518 63.697 62.300 -0.200 0.000 1.036 117 V CB -0.276 31.448 31.823 -0.165 0.000 0.654 117 V HN 0.252 nan 8.190 nan 0.000 0.451 118 V N -0.004 119.525 119.914 -0.642 0.000 2.323 118 V HA -0.179 3.941 4.120 -0.000 0.000 0.244 118 V C 2.202 178.016 176.094 -0.466 0.000 1.041 118 V CA 1.965 63.685 62.300 -0.966 0.000 1.025 118 V CB -0.655 30.697 31.823 -0.786 0.000 0.656 118 V HN 0.513 nan 8.190 nan 0.000 0.451 119 D N 0.909 121.149 120.400 -0.266 0.000 2.219 119 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 119 D C 2.131 178.370 176.300 -0.102 0.000 0.970 119 D CA 1.493 55.410 54.000 -0.138 0.000 0.851 119 D CB -0.356 40.390 40.800 -0.091 0.000 0.943 119 D HN 0.492 nan 8.370 nan 0.000 0.488 120 G N -0.220 108.507 108.800 -0.122 0.000 2.712 120 G HA2 0.030 3.990 3.960 -0.000 0.000 0.212 120 G HA3 0.030 3.990 3.960 -0.000 0.000 0.212 120 G C 0.968 175.829 174.900 -0.064 0.000 1.142 120 G CA 0.801 45.848 45.100 -0.089 0.000 0.789 120 G HN 0.440 nan 8.290 nan 0.000 0.535 121 K N -1.617 118.763 120.400 -0.033 0.000 3.125 121 K HA 0.074 4.394 4.320 -0.000 0.000 0.268 121 K C 0.401 177.052 176.600 0.085 0.000 1.078 121 K CA 1.410 57.772 56.287 0.125 0.000 0.775 121 K CB -2.553 30.002 32.500 0.091 0.000 1.253 121 K HN 1.805 nan 8.250 nan 0.000 0.486 122 A N -1.079 121.751 122.820 0.015 0.000 2.306 122 A HA 0.886 5.206 4.320 -0.000 0.000 0.330 122 A C 0.886 178.497 177.584 0.044 0.000 1.146 122 A CA 0.121 52.030 52.037 -0.213 0.000 0.827 122 A CB 0.059 18.743 19.000 -0.526 0.000 1.178 122 A HN 1.587 nan 8.150 nan 0.000 0.490 123 F N -0.437 119.546 119.950 0.054 0.000 3.057 123 F HA -0.187 4.340 4.527 -0.000 0.000 0.287 123 F C 0.501 176.403 175.800 0.170 0.000 0.834 123 F CA 0.168 58.226 58.000 0.096 0.000 1.147 123 F CB -2.162 36.961 39.000 0.206 0.000 1.245 123 F HN 0.289 nan 8.300 nan 0.000 0.509 124 V N 1.143 121.179 119.914 0.202 0.000 2.599 124 V HA -0.059 4.060 4.120 -0.000 0.000 0.300 124 V C 0.978 177.105 176.094 0.055 0.000 1.034 124 V CA -0.238 62.109 62.300 0.079 0.000 1.115 124 V CB 1.169 32.980 31.823 -0.020 0.000 0.934 124 V HN 0.220 nan 8.190 nan 0.000 0.485 125 K N 3.566 123.980 120.400 0.023 0.000 2.451 125 K HA 0.323 4.643 4.320 -0.000 0.000 0.280 125 K C 1.231 177.828 176.600 -0.006 0.000 1.020 125 K CA 0.907 57.194 56.287 -0.001 0.000 1.008 125 K CB 0.097 32.582 32.500 -0.025 0.000 0.917 125 K HN 1.052 nan 8.250 nan 0.000 0.478 126 G N 2.346 111.143 108.800 -0.004 0.000 2.205 126 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.261 126 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.261 126 G C 0.224 175.137 174.900 0.022 0.000 0.980 126 G CA 0.672 45.773 45.100 0.002 0.000 0.632 126 G HN 0.835 nan 8.290 nan 0.000 0.533 127 T N -3.306 111.266 114.554 0.031 0.000 2.849 127 T HA 0.380 4.729 4.350 -0.000 0.000 0.284 127 T C 1.048 175.807 174.700 0.098 0.000 1.004 127 T CA 0.445 62.588 62.100 0.072 0.000 1.021 127 T CB 1.513 70.423 68.868 0.069 0.000 1.013 127 T HN 0.780 nan 8.240 nan 0.000 0.527 128 W N 2.024 123.305 121.300 -0.031 0.000 2.325 128 W HA -0.015 4.645 4.660 -0.000 0.000 0.299 128 W C 2.151 178.647 176.519 -0.039 0.000 1.215 128 W CA 1.870 59.196 57.345 -0.033 0.000 1.244 128 W CB -0.850 28.588 29.460 -0.038 0.000 1.140 128 W HN 0.910 nan 8.180 nan 0.000 0.523 129 G N 0.082 108.838 108.800 -0.074 0.000 2.418 129 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 129 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 129 G C 1.571 176.288 174.900 -0.305 0.000 1.158 129 G CA 1.190 46.090 45.100 -0.334 0.000 0.771 129 G HN 0.464 nan 8.290 nan 0.000 0.545 130 A N 0.274 123.022 122.820 -0.121 0.000 2.172 130 A HA 0.584 4.904 4.320 -0.000 0.000 0.216 130 A C 1.608 179.143 177.584 -0.082 0.000 1.154 130 A CA 1.146 53.179 52.037 -0.007 0.000 0.701 130 A CB -0.358 18.666 19.000 0.040 0.000 0.789 130 A HN 0.768 nan 8.150 nan 0.000 0.465 131 A N -0.219 122.483 122.820 -0.197 0.000 2.340 131 A HA 0.573 4.893 4.320 -0.000 0.000 0.268 131 A C 0.150 177.612 177.584 -0.203 0.000 1.100 131 A CA -0.553 51.370 52.037 -0.190 0.000 0.803 131 A CB 0.001 18.879 19.000 -0.203 0.000 1.043 131 A HN 0.354 nan 8.150 nan 0.000 0.488 132 I N 1.651 122.138 120.570 -0.137 0.000 2.648 132 I HA 0.022 4.192 4.170 -0.000 0.000 0.284 132 I C 0.722 176.778 176.117 -0.102 0.000 1.153 132 I CA 0.187 61.426 61.300 -0.100 0.000 1.426 132 I CB 0.912 38.807 38.000 -0.176 0.000 1.381 132 I HN 0.453 nan 8.210 nan 0.000 0.571 133 V N 6.715 126.609 119.914 -0.033 0.000 2.740 133 V HA -0.068 4.052 4.120 -0.000 0.000 0.303 133 V C 1.057 177.154 176.094 0.005 0.000 1.054 133 V CA 0.180 62.469 62.300 -0.019 0.000 1.106 133 V CB 1.003 32.867 31.823 0.068 0.000 0.957 133 V HN 0.781 nan 8.190 nan 0.000 0.486 134 D N 3.935 124.345 120.400 0.017 0.000 2.133 134 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 134 D C 2.183 178.499 176.300 0.027 0.000 0.997 134 D CA 1.887 55.902 54.000 0.025 0.000 0.840 134 D CB -0.172 40.658 40.800 0.051 0.000 0.947 134 D HN 0.929 nan 8.370 nan 0.000 0.452 135 E N 0.269 120.494 120.200 0.042 0.000 2.160 135 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 135 E C 1.928 178.547 176.600 0.031 0.000 0.991 135 E CA 0.880 57.304 56.400 0.041 0.000 0.810 135 E CB -0.657 29.077 29.700 0.056 0.000 0.742 135 E HN 0.340 nan 8.360 nan 0.000 0.466 136 L N -0.137 121.108 121.223 0.035 0.000 3.110 136 L HA 0.501 4.841 4.340 -0.000 0.000 0.266 136 L C 0.878 177.754 176.870 0.010 0.000 1.257 136 L CA -0.451 54.419 54.840 0.050 0.000 1.038 136 L CB 0.742 42.831 42.059 0.050 0.000 1.395 136 L HN 0.332 nan 8.230 nan 0.000 0.566 137 A N 1.205 124.007 122.820 -0.031 0.000 2.546 137 A HA 0.351 4.671 4.320 -0.000 0.000 0.243 137 A C -2.121 175.416 177.584 -0.078 0.000 1.063 137 A CA -0.748 51.235 52.037 -0.090 0.000 0.757 137 A CB -0.550 18.423 19.000 -0.045 0.000 0.991 137 A HN 0.034 nan 8.150 nan 0.000 0.503 138 P HA 0.289 nan 4.420 nan 0.000 0.268 138 P C -0.417 176.882 177.300 -0.002 0.000 1.204 138 P CA 0.103 63.174 63.100 -0.049 0.000 0.768 138 P CB 0.720 32.361 31.700 -0.098 0.000 0.842 139 V N -1.631 118.303 119.914 0.033 0.000 2.925 139 V HA 0.701 4.821 4.120 -0.000 0.000 0.311 139 V C 0.108 176.214 176.094 0.021 0.000 1.104 139 V CA -0.783 61.529 62.300 0.019 0.000 0.954 139 V CB 0.846 32.681 31.823 0.019 0.000 1.022 139 V HN 0.699 nan 8.190 nan 0.000 0.427 140 N N 1.630 120.337 118.700 0.012 0.000 1.660 140 N HA 0.336 5.076 4.740 -0.000 0.000 0.338 140 N C 1.604 177.122 175.510 0.014 0.000 1.283 140 N CA 1.684 54.741 53.050 0.011 0.000 0.804 140 N CB -0.782 37.709 38.487 0.008 0.000 1.049 140 N HN 2.751 nan 8.380 nan 0.000 0.511 141 G N 0.722 109.531 108.800 0.015 0.000 2.345 141 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 141 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 141 G C 0.056 174.968 174.900 0.021 0.000 1.058 141 G CA 0.292 45.401 45.100 0.015 0.000 0.632 141 G HN 0.942 nan 8.290 nan 0.000 0.508 142 D N 1.019 121.439 120.400 0.033 0.000 2.449 142 D HA 0.442 5.082 4.640 -0.000 0.000 0.236 142 D C 0.795 177.130 176.300 0.058 0.000 1.149 142 D CA 0.405 54.437 54.000 0.054 0.000 0.878 142 D CB 0.773 41.642 40.800 0.115 0.000 1.198 142 D HN 0.431 nan 8.370 nan 0.000 0.446 143 I N 1.232 121.835 120.570 0.055 0.000 2.392 143 I HA 0.165 4.335 4.170 -0.000 0.000 0.295 143 I C -0.263 175.900 176.117 0.076 0.000 0.985 143 I CA -0.862 60.465 61.300 0.045 0.000 1.221 143 I CB 1.686 39.699 38.000 0.022 0.000 1.366 143 I HN -0.051 nan 8.210 nan 0.000 0.467 144 V N 7.257 127.202 119.914 0.052 0.000 2.293 144 V HA 0.250 4.370 4.120 -0.000 0.000 0.275 144 V C 0.362 176.461 176.094 0.009 0.000 1.021 144 V CA -0.714 61.614 62.300 0.046 0.000 0.815 144 V CB 0.767 32.595 31.823 0.008 0.000 1.025 144 V HN 0.402 nan 8.190 nan 0.000 0.448 145 I N 4.232 124.803 120.570 0.002 0.000 2.845 145 I HA 0.059 4.229 4.170 -0.000 0.000 0.296 145 I C 0.808 176.897 176.117 -0.047 0.000 1.216 145 I CA 0.612 61.893 61.300 -0.032 0.000 1.438 145 I CB -0.060 37.903 38.000 -0.061 0.000 1.342 145 I HN 0.664 nan 8.210 nan 0.000 0.577 146 E N 2.950 123.116 120.200 -0.056 0.000 2.207 146 E HA 0.589 4.939 4.350 -0.000 0.000 0.270 146 E C 0.635 177.183 176.600 -0.086 0.000 0.927 146 E CA -0.146 56.212 56.400 -0.071 0.000 0.799 146 E CB 1.722 31.384 29.700 -0.063 0.000 1.172 146 E HN 0.800 nan 8.360 nan 0.000 0.404 147 G N 2.349 111.085 108.800 -0.107 0.000 2.201 147 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.212 147 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.212 147 G C 0.230 175.043 174.900 -0.145 0.000 0.994 147 G CA -0.185 44.848 45.100 -0.113 0.000 0.644 147 G HN 0.404 nan 8.290 nan 0.000 0.508 148 K N 0.915 121.215 120.400 -0.168 0.000 2.430 148 K HA 0.271 4.591 4.320 -0.000 0.000 0.280 148 K C 1.302 177.725 176.600 -0.294 0.000 1.063 148 K CA 0.113 56.287 56.287 -0.188 0.000 1.071 148 K CB 0.198 32.588 32.500 -0.184 0.000 0.899 148 K HN 0.180 nan 8.250 nan 0.000 0.473 149 R N 2.459 122.835 120.500 -0.207 0.000 2.435 149 R HA 0.139 4.479 4.340 -0.000 0.000 0.221 149 R C 0.777 177.109 176.300 0.053 0.000 0.885 149 R CA 0.253 56.230 56.100 -0.207 0.000 1.018 149 R CB 1.042 31.313 30.300 -0.048 0.000 1.259 149 R HN 0.729 nan 8.270 nan 0.000 0.597 150 G N 0.014 108.824 108.800 0.017 0.000 2.990 150 G HA2 0.368 4.328 3.960 -0.000 0.000 0.208 150 G HA3 0.368 4.328 3.960 -0.000 0.000 0.208 150 G C 0.517 175.427 174.900 0.017 0.000 1.334 150 G CA -0.495 44.633 45.100 0.047 0.000 1.024 150 G HN -0.123 nan 8.290 nan 0.000 0.574 151 L N -0.321 120.913 121.223 0.018 0.000 2.221 151 L HA 0.188 4.528 4.340 -0.000 0.000 0.202 151 L C 0.821 177.696 176.870 0.008 0.000 1.074 151 L CA 0.693 55.542 54.840 0.016 0.000 0.795 151 L CB -0.994 41.078 42.059 0.022 0.000 0.960 151 L HN 0.372 nan 8.230 nan 0.000 0.458 152 D N 0.352 120.763 120.400 0.018 0.000 2.343 152 D HA 0.023 4.663 4.640 -0.000 0.000 0.255 152 D C 1.025 177.332 176.300 0.012 0.000 1.187 152 D CA 0.239 54.264 54.000 0.040 0.000 0.875 152 D CB 1.555 42.400 40.800 0.076 0.000 1.136 152 D HN 0.030 nan 8.370 nan 0.000 0.469 153 T N 3.464 117.985 114.554 -0.055 0.000 2.881 153 T HA -0.132 4.218 4.350 -0.000 0.000 0.270 153 T C 1.604 176.172 174.700 -0.219 0.000 1.068 153 T CA 0.851 62.843 62.100 -0.180 0.000 1.131 153 T CB -0.236 68.454 68.868 -0.296 0.000 0.871 153 T HN 0.418 nan 8.240 nan 0.000 0.479 154 F N 1.480 121.418 119.950 -0.019 0.000 2.325 154 F HA 0.171 4.698 4.527 -0.000 0.000 0.299 154 F C 2.518 178.325 175.800 0.013 0.000 1.090 154 F CA 0.500 58.503 58.000 0.005 0.000 1.392 154 F CB -0.473 38.540 39.000 0.022 0.000 1.053 154 F HN 0.144 nan 8.300 nan 0.000 0.521 155 A N -0.887 122.026 122.820 0.155 0.000 2.072 155 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 155 A C 1.693 179.310 177.584 0.055 0.000 1.156 155 A CA 1.317 53.415 52.037 0.101 0.000 0.701 155 A CB -0.572 18.473 19.000 0.075 0.000 0.816 155 A HN 0.281 nan 8.150 nan 0.000 0.458 156 S N -1.612 114.101 115.700 0.021 0.000 3.031 156 S HA 0.308 4.778 4.470 -0.000 0.000 0.253 156 S C 0.266 174.846 174.600 -0.033 0.000 0.996 156 S CA 0.396 58.593 58.200 -0.006 0.000 1.098 156 S CB -0.645 62.542 63.200 -0.021 0.000 1.042 156 S HN 0.755 nan 8.310 nan 0.000 0.593 157 T N -0.077 114.460 114.554 -0.029 0.000 2.716 157 T HA 0.510 4.860 4.350 -0.000 0.000 0.286 157 T C -0.131 174.557 174.700 -0.021 0.000 1.052 157 T CA -0.338 61.731 62.100 -0.052 0.000 1.024 157 T CB 1.150 69.960 68.868 -0.096 0.000 1.349 157 T HN 0.051 nan 8.240 nan 0.000 0.525 158 N N 0.321 119.004 118.700 -0.028 0.000 2.268 158 N HA 0.100 4.840 4.740 -0.000 0.000 0.204 158 N C 1.356 176.903 175.510 0.061 0.000 1.124 158 N CA -0.277 52.783 53.050 0.016 0.000 0.838 158 N CB -0.372 38.096 38.487 -0.032 0.000 0.994 158 N HN 0.462 nan 8.380 nan 0.000 0.489 159 L N 0.857 122.063 121.223 -0.027 0.000 1.989 159 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 159 L C 1.746 178.648 176.870 0.052 0.000 1.071 159 L CA 1.983 56.766 54.840 -0.096 0.000 0.749 159 L CB -0.876 40.949 42.059 -0.389 0.000 0.890 159 L HN 0.071 nan 8.230 nan 0.000 0.431 160 D N -1.167 119.356 120.400 0.205 0.000 2.092 160 D HA -0.285 4.355 4.640 -0.000 0.000 0.193 160 D C 2.138 178.614 176.300 0.294 0.000 0.994 160 D CA 1.584 55.820 54.000 0.394 0.000 0.828 160 D CB -0.308 40.752 40.800 0.433 0.000 0.963 160 D HN 0.414 nan 8.370 nan 0.000 0.450 161 F N 0.842 120.864 119.950 0.119 0.000 2.091 161 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 161 F C 2.303 178.145 175.800 0.071 0.000 1.103 161 F CA 1.384 59.433 58.000 0.083 0.000 1.228 161 F CB -0.197 38.834 39.000 0.051 0.000 0.984 161 F HN -0.044 nan 8.300 nan 0.000 0.477 162 I N -0.300 120.454 120.570 0.307 0.000 2.286 162 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 162 I C 2.328 178.485 176.117 0.067 0.000 1.104 162 I CA 0.952 62.360 61.300 0.180 0.000 1.397 162 I CB -0.479 37.614 38.000 0.154 0.000 1.072 162 I HN 0.173 nan 8.210 nan 0.000 0.417 163 L N 0.161 121.438 121.223 0.089 0.000 1.989 163 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 163 L C 2.844 179.792 176.870 0.130 0.000 1.071 163 L CA 1.335 56.242 54.840 0.113 0.000 0.749 163 L CB -0.632 41.516 42.059 0.148 0.000 0.890 163 L HN 0.224 nan 8.230 nan 0.000 0.431 164 R N -0.680 119.887 120.500 0.111 0.000 2.075 164 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 164 R C 2.488 178.732 176.300 -0.093 0.000 1.126 164 R CA 1.454 57.563 56.100 0.015 0.000 0.963 164 R CB -1.144 29.138 30.300 -0.030 0.000 0.858 164 R HN 0.267 nan 8.270 nan 0.000 0.435 165 S N 0.937 116.511 115.700 -0.210 0.000 2.382 165 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 165 S C 1.537 176.085 174.600 -0.087 0.000 1.027 165 S CA 1.286 59.352 58.200 -0.223 0.000 0.991 165 S CB 0.075 63.068 63.200 -0.345 0.000 0.823 165 S HN 0.290 nan 8.310 nan 0.000 0.469 166 K N -0.126 120.251 120.400 -0.038 0.000 2.459 166 K HA 0.174 4.494 4.320 -0.000 0.000 0.193 166 K C 1.091 177.692 176.600 0.003 0.000 1.030 166 K CA 0.518 56.801 56.287 -0.007 0.000 1.026 166 K CB -0.035 32.472 32.500 0.011 0.000 0.809 166 K HN 0.485 nan 8.250 nan 0.000 0.504 167 G N 1.481 110.285 108.800 0.006 0.000 2.149 167 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.235 167 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.235 167 G C -0.084 174.843 174.900 0.045 0.000 1.018 167 G CA -0.250 44.858 45.100 0.013 0.000 0.728 167 G HN 0.103 nan 8.290 nan 0.000 0.508 168 V N 1.292 121.259 119.914 0.089 0.000 2.461 168 V HA 0.481 4.601 4.120 -0.000 0.000 0.275 168 V C 0.944 177.178 176.094 0.233 0.000 1.047 168 V CA 0.579 62.955 62.300 0.127 0.000 0.955 168 V CB 1.645 33.534 31.823 0.111 0.000 0.988 168 V HN 0.542 nan 8.190 nan 0.000 0.471 169 D N 1.476 121.989 120.400 0.189 0.000 2.500 169 D HA 0.083 4.723 4.640 -0.000 0.000 0.217 169 D C 0.290 176.761 176.300 0.285 0.000 1.159 169 D CA -0.034 54.103 54.000 0.228 0.000 0.828 169 D CB 0.641 41.474 40.800 0.053 0.000 1.039 169 D HN 0.444 nan 8.370 nan 0.000 0.512 170 T N 1.766 116.443 114.554 0.206 0.000 2.840 170 T HA 0.528 4.878 4.350 -0.000 0.000 0.287 170 T C -0.084 174.663 174.700 0.078 0.000 0.991 170 T CA -0.781 61.407 62.100 0.146 0.000 0.964 170 T CB 1.496 70.414 68.868 0.083 0.000 0.954 170 T HN 0.204 nan 8.240 nan 0.000 0.438 171 I N 0.361 120.957 120.570 0.042 0.000 2.404 171 I HA 0.811 4.981 4.170 -0.000 0.000 0.293 171 I C -0.855 175.250 176.117 -0.019 0.000 0.992 171 I CA -1.244 60.031 61.300 -0.042 0.000 1.149 171 I CB 1.553 39.458 38.000 -0.158 0.000 1.315 171 I HN 0.197 nan 8.210 nan 0.000 0.446 172 V N 7.116 127.012 119.914 -0.031 0.000 2.370 172 V HA 0.441 4.561 4.120 -0.000 0.000 0.279 172 V C 0.169 176.243 176.094 -0.034 0.000 1.029 172 V CA -0.426 61.861 62.300 -0.022 0.000 0.870 172 V CB 1.347 33.159 31.823 -0.018 0.000 0.984 172 V HN 0.590 nan 8.190 nan 0.000 0.451 173 L N 4.505 125.711 121.223 -0.028 0.000 2.329 173 L HA 0.934 5.274 4.340 -0.000 0.000 0.279 173 L C 0.521 177.398 176.870 0.012 0.000 1.014 173 L CA -0.182 54.642 54.840 -0.028 0.000 0.814 173 L CB 1.978 43.998 42.059 -0.065 0.000 1.257 173 L HN 0.793 nan 8.230 nan 0.000 0.424 174 G N 0.583 109.418 108.800 0.058 0.000 2.690 174 G HA2 0.762 4.722 3.960 -0.000 0.000 0.291 174 G HA3 0.762 4.722 3.960 -0.000 0.000 0.291 174 G C -0.663 174.329 174.900 0.154 0.000 1.403 174 G CA -0.028 45.141 45.100 0.114 0.000 0.864 174 G HN 0.962 nan 8.290 nan 0.000 0.480 175 G N -1.299 107.470 108.800 -0.053 0.000 2.265 175 G HA2 0.362 4.322 3.960 -0.000 0.000 0.246 175 G HA3 0.362 4.322 3.960 -0.000 0.000 0.246 175 G C -1.175 173.371 174.900 -0.589 0.000 1.299 175 G CA -0.593 44.224 45.100 -0.471 0.000 1.117 175 G HN 0.982 nan 8.290 nan 0.000 0.485 176 F N 0.146 119.878 119.950 -0.363 0.000 2.561 176 F HA 0.787 5.314 4.527 -0.000 0.000 0.321 176 F C 0.599 176.270 175.800 -0.215 0.000 1.065 176 F CA -0.981 56.771 58.000 -0.414 0.000 0.934 176 F CB 1.961 40.401 39.000 -0.933 0.000 1.215 176 F HN 0.363 nan 8.300 nan 0.000 0.471 177 L N 1.176 122.414 121.223 0.025 0.000 2.343 177 L HA 0.371 4.711 4.340 -0.000 0.000 0.275 177 L C 1.112 177.992 176.870 0.016 0.000 1.056 177 L CA -0.472 54.354 54.840 -0.024 0.000 0.804 177 L CB 1.475 43.542 42.059 0.014 0.000 1.203 177 L HN 0.741 nan 8.230 nan 0.000 0.440 178 T N 0.368 114.934 114.554 0.020 0.000 2.624 178 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 178 T C 1.441 176.212 174.700 0.119 0.000 1.041 178 T CA 2.194 64.347 62.100 0.088 0.000 1.159 178 T CB -0.287 68.615 68.868 0.057 0.000 0.863 178 T HN 0.788 nan 8.240 nan 0.000 0.434 179 N N -0.040 118.702 118.700 0.069 0.000 2.398 179 N HA 0.074 4.814 4.740 -0.000 0.000 0.188 179 N C 1.413 176.965 175.510 0.070 0.000 1.122 179 N CA 0.099 53.193 53.050 0.073 0.000 0.866 179 N CB -0.675 37.838 38.487 0.044 0.000 0.970 179 N HN 0.430 nan 8.380 nan 0.000 0.462 180 C N -0.278 119.061 119.300 0.065 0.000 2.952 180 C HA 0.273 4.733 4.460 -0.000 0.000 0.094 180 C C 2.515 177.531 174.990 0.043 0.000 2.415 180 C CA 0.243 59.294 59.018 0.056 0.000 1.224 180 C CB -0.221 27.562 27.740 0.072 0.000 2.097 180 C HN 0.544 nan 8.230 nan 0.000 0.490 181 C N 1.457 120.786 119.300 0.048 0.000 2.422 181 C HA -0.019 4.441 4.460 -0.000 0.000 0.279 181 C C 2.473 177.471 174.990 0.013 0.000 1.305 181 C CA 1.044 60.081 59.018 0.031 0.000 1.757 181 C CB -1.536 26.230 27.740 0.044 0.000 1.962 181 C HN 0.646 nan 8.230 nan 0.000 0.499 182 V N 0.815 120.742 119.914 0.021 0.000 2.379 182 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 182 V C 2.494 178.560 176.094 -0.047 0.000 1.044 182 V CA 2.173 64.471 62.300 -0.003 0.000 1.036 182 V CB -0.713 31.135 31.823 0.041 0.000 0.664 182 V HN 0.577 nan 8.190 nan 0.000 0.453 183 E N 0.241 120.447 120.200 0.009 0.000 2.106 183 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 183 E C 2.322 178.858 176.600 -0.107 0.000 0.984 183 E CA 1.394 57.773 56.400 -0.035 0.000 0.806 183 E CB -0.051 29.692 29.700 0.071 0.000 0.750 183 E HN 0.567 nan 8.360 nan 0.000 0.458 184 S N -0.284 115.384 115.700 -0.053 0.000 2.383 184 S HA -0.119 4.351 4.470 -0.000 0.000 0.227 184 S C 1.977 176.567 174.600 -0.017 0.000 1.026 184 S CA 1.483 59.652 58.200 -0.051 0.000 0.981 184 S CB -0.263 62.933 63.200 -0.007 0.000 0.818 184 S HN 0.345 nan 8.310 nan 0.000 0.472 185 T N 2.497 117.058 114.554 0.013 0.000 2.821 185 T HA 0.000 4.350 4.350 -0.000 0.000 0.267 185 T C 1.800 176.570 174.700 0.115 0.000 1.046 185 T CA 1.226 63.393 62.100 0.111 0.000 1.139 185 T CB -0.268 68.610 68.868 0.017 0.000 0.871 185 T HN 0.403 nan 8.240 nan 0.000 0.454 186 M N 0.988 120.561 119.600 -0.044 0.000 2.099 186 M HA -0.076 4.404 4.480 -0.000 0.000 0.262 186 M C 2.353 178.590 176.300 -0.105 0.000 1.067 186 M CA 1.573 56.821 55.300 -0.087 0.000 1.124 186 M CB -0.145 32.297 32.600 -0.263 0.000 1.353 186 M HN 0.042 nan 8.290 nan 0.000 0.410 187 R N -0.356 119.956 120.500 -0.313 0.000 2.083 187 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 187 R C 2.074 178.271 176.300 -0.171 0.000 1.137 187 R CA 2.246 58.015 56.100 -0.552 0.000 0.951 187 R CB -0.807 29.065 30.300 -0.713 0.000 0.851 187 R HN 0.462 nan 8.270 nan 0.000 0.434 188 T N -0.372 114.122 114.554 -0.100 0.000 2.857 188 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 188 T C 1.856 176.397 174.700 -0.264 0.000 1.048 188 T CA 1.248 63.269 62.100 -0.131 0.000 1.139 188 T CB -0.369 68.454 68.868 -0.076 0.000 0.874 188 T HN 0.530 nan 8.240 nan 0.000 0.455 189 G N 0.077 108.783 108.800 -0.157 0.000 2.440 189 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 189 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 189 G C 1.358 176.378 174.900 0.201 0.000 1.154 189 G CA 0.791 45.883 45.100 -0.012 0.000 0.767 189 G HN 0.562 nan 8.290 nan 0.000 0.552 190 Y N 1.237 121.575 120.300 0.064 0.000 2.200 190 Y HA -0.039 4.511 4.550 -0.000 0.000 0.290 190 Y C 2.859 178.790 175.900 0.051 0.000 1.137 190 Y CA 1.810 59.973 58.100 0.105 0.000 1.163 190 Y CB 0.099 38.687 38.460 0.213 0.000 0.988 190 Y HN 0.140 nan 8.280 nan 0.000 0.518 191 E N 0.555 120.884 120.200 0.215 0.000 2.171 191 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 191 E C 1.866 178.418 176.600 -0.080 0.000 0.997 191 E CA 1.359 57.797 56.400 0.064 0.000 0.810 191 E CB -0.253 29.474 29.700 0.045 0.000 0.738 191 E HN 0.571 nan 8.360 nan 0.000 0.467 192 R N -0.735 119.695 120.500 -0.117 0.000 2.310 192 R HA 0.099 4.439 4.340 -0.000 0.000 0.202 192 R C 1.103 177.203 176.300 -0.335 0.000 0.933 192 R CA 0.535 56.515 56.100 -0.199 0.000 1.054 192 R CB 0.464 30.646 30.300 -0.196 0.000 0.985 192 R HN 0.235 nan 8.270 nan 0.000 0.489 193 G N 0.666 109.296 108.800 -0.283 0.000 2.175 193 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 193 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 193 G C 0.023 174.722 174.900 -0.335 0.000 0.982 193 G CA -0.454 44.446 45.100 -0.334 0.000 0.641 193 G HN 0.177 nan 8.290 nan 0.000 0.527 194 F N 0.891 120.789 119.950 -0.088 0.000 2.518 194 F HA 0.432 4.959 4.527 -0.000 0.000 0.359 194 F C 1.350 177.143 175.800 -0.011 0.000 1.118 194 F CA -0.248 57.737 58.000 -0.026 0.000 1.287 194 F CB 0.600 39.616 39.000 0.026 0.000 1.132 194 F HN 0.091 nan 8.300 nan 0.000 0.587 195 R N 2.629 123.249 120.500 0.200 0.000 2.291 195 R HA 0.353 4.693 4.340 -0.000 0.000 0.333 195 R C -1.549 174.854 176.300 0.171 0.000 1.082 195 R CA -0.216 55.973 56.100 0.148 0.000 0.948 195 R CB -0.005 30.353 30.300 0.097 0.000 1.009 195 R HN 0.506 nan 8.270 nan 0.000 0.460 196 V N 7.501 127.521 119.914 0.177 0.000 2.364 196 V HA 0.274 4.394 4.120 -0.000 0.000 0.272 196 V C 0.405 176.543 176.094 0.073 0.000 1.036 196 V CA -0.524 61.848 62.300 0.121 0.000 0.880 196 V CB 1.250 33.153 31.823 0.133 0.000 0.991 196 V HN 0.683 nan 8.190 nan 0.000 0.460 197 I N 4.999 125.593 120.570 0.041 0.000 2.312 197 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 197 I C 0.531 176.647 176.117 -0.001 0.000 1.008 197 I CA -0.120 61.196 61.300 0.028 0.000 1.226 197 I CB 1.767 39.786 38.000 0.031 0.000 1.371 197 I HN 0.691 nan 8.210 nan 0.000 0.468 198 T N 4.978 119.526 114.554 -0.010 0.000 2.749 198 T HA 0.512 4.862 4.350 -0.000 0.000 0.287 198 T C -0.177 174.575 174.700 0.088 0.000 0.970 198 T CA -0.768 61.316 62.100 -0.026 0.000 0.980 198 T CB 0.865 69.604 68.868 -0.216 0.000 0.924 198 T HN 0.304 nan 8.240 nan 0.000 0.456 199 L N 4.685 125.957 121.223 0.082 0.000 2.433 199 L HA 0.184 4.524 4.340 -0.000 0.000 0.284 199 L C 2.066 179.013 176.870 0.128 0.000 1.120 199 L CA -0.562 54.331 54.840 0.089 0.000 0.879 199 L CB 0.177 42.273 42.059 0.063 0.000 1.232 199 L HN 0.995 nan 8.230 nan 0.000 0.454 200 T N -2.648 111.978 114.554 0.120 0.000 3.007 200 T HA -0.123 4.227 4.350 -0.000 0.000 0.270 200 T C 0.914 175.654 174.700 0.067 0.000 1.107 200 T CA 1.007 63.159 62.100 0.086 0.000 1.118 200 T CB -0.196 68.693 68.868 0.036 0.000 0.889 200 T HN 0.675 nan 8.240 nan 0.000 0.506 201 D N -0.745 119.696 120.400 0.069 0.000 2.440 201 D HA 0.154 4.794 4.640 -0.000 0.000 0.216 201 D C 0.348 176.680 176.300 0.053 0.000 1.150 201 D CA -0.655 53.383 54.000 0.064 0.000 0.832 201 D CB -0.925 39.904 40.800 0.047 0.000 0.992 201 D HN 0.446 nan 8.370 nan 0.000 0.502 202 C N 1.274 120.610 119.300 0.060 0.000 2.557 202 C HA 0.572 5.032 4.460 -0.000 0.000 0.281 202 C C 0.224 175.218 174.990 0.008 0.000 1.490 202 C CA -0.688 58.364 59.018 0.057 0.000 1.771 202 C CB -1.087 26.703 27.740 0.084 0.000 2.887 202 C HN 0.336 nan 8.230 nan 0.000 0.527 203 V N -1.972 117.922 119.914 -0.033 0.000 3.159 203 V HA 1.061 5.181 4.120 -0.000 0.000 0.308 203 V C -0.636 175.357 176.094 -0.168 0.000 1.190 203 V CA -0.624 61.593 62.300 -0.139 0.000 1.037 203 V CB 1.663 33.508 31.823 0.036 0.000 1.060 203 V HN 0.349 nan 8.190 nan 0.000 0.437 204 A N 1.001 123.606 122.820 -0.358 0.000 2.594 204 A HA 1.092 5.412 4.320 -0.000 0.000 0.295 204 A C -0.413 177.068 177.584 -0.171 0.000 1.071 204 A CA -0.159 51.680 52.037 -0.330 0.000 0.685 204 A CB 1.517 20.221 19.000 -0.494 0.000 1.285 204 A HN 2.645 nan 8.150 nan 0.000 0.405 205 A N -0.445 122.321 122.820 -0.090 0.000 2.504 205 A HA 0.826 5.145 4.320 -0.000 0.000 0.285 205 A C 0.910 178.481 177.584 -0.022 0.000 1.261 205 A CA 0.440 52.468 52.037 -0.015 0.000 0.741 205 A CB 0.208 19.243 19.000 0.059 0.000 1.327 205 A HN 1.882 nan 8.150 nan 0.000 0.441 206 T N -2.419 112.143 114.554 0.013 0.000 3.067 206 T HA 0.246 4.596 4.350 -0.000 0.000 0.257 206 T C 0.759 175.459 174.700 0.000 0.000 1.105 206 T CA 1.067 63.177 62.100 0.016 0.000 1.104 206 T CB -0.213 68.684 68.868 0.049 0.000 0.925 206 T HN 1.341 nan 8.240 nan 0.000 0.498 207 S N 0.024 115.728 115.700 0.007 0.000 2.532 207 S HA 0.423 4.892 4.470 -0.000 0.000 0.299 207 S C 0.606 175.217 174.600 0.018 0.000 1.105 207 S CA -0.666 57.540 58.200 0.011 0.000 1.018 207 S CB 2.133 65.345 63.200 0.020 0.000 1.021 207 S HN 0.140 nan 8.310 nan 0.000 0.483 208 Q N 3.389 123.200 119.800 0.018 0.000 2.084 208 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 208 Q C 2.173 178.203 176.000 0.051 0.000 0.978 208 Q CA 2.817 58.643 55.803 0.039 0.000 0.844 208 Q CB -0.652 28.131 28.738 0.075 0.000 0.898 208 Q HN 0.975 nan 8.270 nan 0.000 0.426 209 E N 0.848 121.061 120.200 0.021 0.000 2.058 209 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 209 E C 1.745 178.329 176.600 -0.028 0.000 0.997 209 E CA 1.681 58.076 56.400 -0.008 0.000 0.801 209 E CB -0.853 28.844 29.700 -0.004 0.000 0.746 209 E HN 0.756 nan 8.360 nan 0.000 0.450 210 E N -1.006 119.193 120.200 -0.002 0.000 2.106 210 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 210 E C 2.179 178.756 176.600 -0.038 0.000 0.984 210 E CA 1.068 57.458 56.400 -0.016 0.000 0.806 210 E CB -0.270 29.438 29.700 0.014 0.000 0.750 210 E HN 0.822 nan 8.360 nan 0.000 0.458 211 H N 1.312 120.316 119.070 -0.110 0.000 2.319 211 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 211 H C 1.801 176.993 175.328 -0.226 0.000 1.092 211 H CA 2.052 58.008 56.048 -0.153 0.000 1.302 211 H CB 0.168 29.858 29.762 -0.120 0.000 1.373 211 H HN 0.017 nan 8.280 nan 0.000 0.497 212 N N 0.178 118.792 118.700 -0.143 0.000 2.250 212 N HA -0.111 4.629 4.740 -0.000 0.000 0.181 212 N C 1.460 176.735 175.510 -0.391 0.000 1.017 212 N CA 0.930 53.829 53.050 -0.252 0.000 0.866 212 N CB -0.286 38.128 38.487 -0.121 0.000 0.985 212 N HN 0.434 nan 8.380 nan 0.000 0.429 213 N N 1.500 119.973 118.700 -0.379 0.000 2.120 213 N HA -0.049 4.691 4.740 -0.000 0.000 0.188 213 N C 1.695 176.903 175.510 -0.503 0.000 1.024 213 N CA 1.162 53.853 53.050 -0.599 0.000 0.852 213 N CB -0.513 37.722 38.487 -0.421 0.000 1.003 213 N HN 0.210 nan 8.380 nan 0.000 0.424 214 A N 1.323 123.945 122.820 -0.331 0.000 1.908 214 A HA -0.088 4.231 4.320 -0.000 0.000 0.218 214 A C 2.292 179.581 177.584 -0.492 0.000 1.181 214 A CA 1.021 52.904 52.037 -0.256 0.000 0.627 214 A CB -0.682 18.199 19.000 -0.199 0.000 0.818 214 A HN 0.230 nan 8.150 nan 0.000 0.445 215 I N -0.536 119.546 120.570 -0.813 0.000 2.315 215 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 215 I C 2.583 178.467 176.117 -0.389 0.000 1.117 215 I CA 1.398 62.128 61.300 -0.950 0.000 1.404 215 I CB -0.321 37.175 38.000 -0.840 0.000 1.071 215 I HN 0.256 nan 8.210 nan 0.000 0.419 216 S N -0.127 115.374 115.700 -0.332 0.000 2.348 216 S HA -0.098 4.372 4.470 -0.000 0.000 0.219 216 S C 1.866 176.509 174.600 0.071 0.000 1.033 216 S CA 1.143 59.245 58.200 -0.163 0.000 0.974 216 S CB -0.155 62.866 63.200 -0.298 0.000 0.868 216 S HN 0.302 nan 8.310 nan 0.000 0.459 217 Y N 1.450 121.724 120.300 -0.043 0.000 2.301 217 Y HA 0.199 4.748 4.550 -0.000 0.000 0.295 217 Y C 2.082 178.007 175.900 0.042 0.000 1.126 217 Y CA -0.109 57.988 58.100 -0.005 0.000 1.154 217 Y CB -0.734 37.725 38.460 -0.000 0.000 1.075 217 Y HN 0.188 nan 8.280 nan 0.000 0.534 218 D N -1.080 119.480 120.400 0.267 0.000 2.323 218 D HA -0.002 4.638 4.640 -0.000 0.000 0.218 218 D C 2.192 178.745 176.300 0.421 0.000 0.973 218 D CA 0.488 54.687 54.000 0.332 0.000 0.890 218 D CB -0.589 40.428 40.800 0.360 0.000 1.011 218 D HN 0.207 nan 8.370 nan 0.000 0.499 219 F N 1.209 121.214 119.950 0.091 0.000 2.126 219 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 219 F C -0.473 175.353 175.800 0.043 0.000 1.096 219 F CA 0.727 58.771 58.000 0.074 0.000 1.255 219 F CB -1.051 37.956 39.000 0.011 0.000 0.997 219 F HN 0.066 nan 8.300 nan 0.000 0.479 220 P HA -0.170 nan 4.420 nan 0.000 0.220 220 P C 1.464 178.719 177.300 -0.076 0.000 1.148 220 P CA 1.483 64.620 63.100 0.061 0.000 0.803 220 P CB -0.149 31.581 31.700 0.050 0.000 0.782 221 M N -2.791 116.700 119.600 -0.183 0.000 2.296 221 M HA -0.074 4.406 4.480 -0.000 0.000 0.265 221 M C 0.602 176.337 176.300 -0.941 0.000 1.064 221 M CA 1.745 56.696 55.300 -0.582 0.000 1.109 221 M CB -0.295 31.799 32.600 -0.843 0.000 1.396 221 M HN -0.085 nan 8.290 nan 0.000 0.430 222 F N -1.409 118.341 119.950 -0.332 0.000 2.781 222 F HA 0.244 4.771 4.527 -0.000 0.000 0.322 222 F C 0.622 176.296 175.800 -0.209 0.000 1.108 222 F CA -0.517 57.136 58.000 -0.578 0.000 1.179 222 F CB 0.439 39.195 39.000 -0.407 0.000 1.072 222 F HN -0.059 nan 8.300 nan 0.000 0.545 223 S N -1.185 114.545 115.700 0.050 0.000 2.611 223 S HA 0.647 5.117 4.470 -0.000 0.000 0.268 223 S C -1.274 173.373 174.600 0.079 0.000 1.156 223 S CA -0.887 57.363 58.200 0.084 0.000 0.817 223 S CB 1.696 64.882 63.200 -0.024 0.000 1.122 223 S HN -0.227 nan 8.310 nan 0.000 0.466 224 V N 2.497 122.459 119.914 0.079 0.000 2.334 224 V HA 0.434 4.554 4.120 -0.000 0.000 0.267 224 V C -2.492 173.644 176.094 0.071 0.000 1.040 224 V CA -1.543 60.799 62.300 0.070 0.000 0.866 224 V CB 0.404 32.266 31.823 0.064 0.000 1.019 224 V HN 0.704 nan 8.190 nan 0.000 0.468 225 P HA 0.525 nan 4.420 nan 0.000 0.280 225 P C -0.527 176.824 177.300 0.085 0.000 1.244 225 P CA -0.236 62.939 63.100 0.125 0.000 0.784 225 P CB 0.812 32.616 31.700 0.174 0.000 0.913 226 M N 0.708 120.355 119.600 0.079 0.000 2.569 226 M HA 0.345 4.825 4.480 -0.000 0.000 0.279 226 M C -0.098 176.233 176.300 0.053 0.000 1.253 226 M CA -0.575 54.757 55.300 0.055 0.000 0.867 226 M CB 2.586 35.212 32.600 0.043 0.000 1.727 226 M HN 0.234 nan 8.290 nan 0.000 0.467 227 T N -1.702 112.876 114.554 0.039 0.000 2.882 227 T HA 0.263 4.613 4.350 -0.000 0.000 0.287 227 T C 1.140 175.859 174.700 0.032 0.000 1.014 227 T CA -0.163 61.958 62.100 0.035 0.000 1.049 227 T CB 1.013 69.897 68.868 0.027 0.000 1.001 227 T HN 0.806 nan 8.240 nan 0.000 0.525 228 S N 1.946 117.664 115.700 0.030 0.000 2.365 228 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 228 S C 2.424 177.034 174.600 0.017 0.000 1.039 228 S CA 0.993 59.206 58.200 0.023 0.000 1.033 228 S CB -1.397 61.817 63.200 0.022 0.000 0.887 228 S HN 1.084 nan 8.310 nan 0.000 0.447 229 A N 2.549 125.379 122.820 0.018 0.000 1.892 229 A HA -0.194 4.125 4.320 -0.000 0.000 0.218 229 A C 2.044 179.636 177.584 0.014 0.000 1.188 229 A CA 1.910 53.956 52.037 0.015 0.000 0.631 229 A CB -1.049 17.959 19.000 0.015 0.000 0.822 229 A HN 0.525 nan 8.150 nan 0.000 0.447 230 D N -0.594 119.816 120.400 0.017 0.000 2.219 230 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 230 D C 2.043 178.352 176.300 0.016 0.000 0.970 230 D CA 1.223 55.233 54.000 0.017 0.000 0.851 230 D CB -0.139 40.673 40.800 0.020 0.000 0.943 230 D HN 0.245 nan 8.370 nan 0.000 0.488 231 V N 1.055 120.979 119.914 0.016 0.000 2.379 231 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 231 V C 2.507 178.605 176.094 0.008 0.000 1.044 231 V CA 0.819 63.127 62.300 0.013 0.000 1.036 231 V CB -0.181 31.650 31.823 0.013 0.000 0.664 231 V HN 0.150 nan 8.190 nan 0.000 0.453 232 I N 0.593 121.167 120.570 0.006 0.000 2.286 232 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 232 I C 2.646 178.766 176.117 0.005 0.000 1.115 232 I CA 1.482 62.784 61.300 0.003 0.000 1.392 232 I CB -0.522 37.481 38.000 0.004 0.000 1.065 232 I HN 0.292 nan 8.210 nan 0.000 0.418 233 A N 0.668 123.493 122.820 0.007 0.000 1.902 233 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 233 A C 2.535 180.123 177.584 0.007 0.000 1.181 233 A CA 1.906 53.947 52.037 0.007 0.000 0.623 233 A CB -0.839 18.166 19.000 0.009 0.000 0.818 233 A HN 0.431 nan 8.150 nan 0.000 0.443 234 A N -0.537 122.288 122.820 0.008 0.000 1.930 234 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 234 A C 2.139 179.727 177.584 0.006 0.000 1.175 234 A CA 1.399 53.441 52.037 0.008 0.000 0.627 234 A CB -0.533 18.474 19.000 0.011 0.000 0.815 234 A HN 0.459 nan 8.150 nan 0.000 0.443 235 L N -0.725 120.500 121.223 0.004 0.000 2.141 235 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 235 L C 1.482 178.353 176.870 0.001 0.000 1.094 235 L CA 0.590 55.431 54.840 0.001 0.000 0.763 235 L CB -0.257 41.801 42.059 -0.003 0.000 0.908 235 L HN 0.422 nan 8.230 nan 0.000 0.437 236 E N 0.000 120.201 120.200 0.002 0.000 2.725 236 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 236 E CA 0.000 56.401 56.400 0.002 0.000 0.976 236 E CB 0.000 29.702 29.700 0.003 0.000 0.812 236 E HN 0.000 nan 8.360 nan 0.000 0.440