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 3cxp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKPDETPMFD PSLLKEVDWS QNTATFSPAI SPTHPGEGLV LRPLCTADLN DATA SEQUENCE RGFFKVLGQL TETGVVSPEQ FMKSFEHMKK SGDYYVTVVE DVTLGQIVAT DATA SEQUENCE ATLIIEHKFI HSCAKRGRVE DVVVSDECRG KQLGKLLLST LTLLSKKLNC DATA SEQUENCE YKITLACLPQ NVGFYKKFGY TVSEENYMCR RFLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 K N 1.638 122.028 120.400 -0.017 0.000 2.316 2 K HA 0.768 5.196 4.320 0.179 0.000 0.251 2 K C -2.998 173.583 176.600 -0.030 0.000 0.934 2 K CA -1.431 54.848 56.287 -0.014 0.000 0.802 2 K CB 1.944 34.437 32.500 -0.012 0.000 1.171 2 K HN 0.693 nan 8.250 nan 0.000 0.426 3 P HA 0.108 nan 4.420 nan 0.000 0.264 3 P C -0.826 176.440 177.300 -0.057 0.000 1.193 3 P CA 0.171 63.251 63.100 -0.033 0.000 0.763 3 P CB 0.372 32.087 31.700 0.024 0.000 0.810 4 D N 0.155 120.492 120.400 -0.105 0.000 2.798 4 D HA 0.198 4.946 4.640 0.179 0.000 0.308 4 D C 0.131 176.367 176.300 -0.107 0.000 1.187 4 D CA -0.582 53.365 54.000 -0.088 0.000 1.033 4 D CB 0.431 41.186 40.800 -0.076 0.000 1.445 4 D HN 0.095 nan 8.370 nan 0.000 0.550 5 E N -0.633 119.521 120.200 -0.077 0.000 2.465 5 E HA 0.112 4.570 4.350 0.179 0.000 0.191 5 E C -0.036 176.524 176.600 -0.066 0.000 1.053 5 E CA 0.144 56.502 56.400 -0.069 0.000 0.869 5 E CB -0.175 29.495 29.700 -0.049 0.000 0.977 5 E HN 0.427 nan 8.360 nan 0.000 0.483 6 T N 4.973 119.486 114.554 -0.070 0.000 2.817 6 T HA 0.109 4.566 4.350 0.179 0.000 0.295 6 T C -2.239 172.470 174.700 0.016 0.000 0.958 6 T CA -0.892 61.190 62.100 -0.030 0.000 1.157 6 T CB 0.685 69.545 68.868 -0.012 0.000 0.898 6 T HN 0.049 nan 8.240 nan 0.000 0.536 7 P HA 0.137 nan 4.420 nan 0.000 0.275 7 P C 0.883 178.211 177.300 0.046 0.000 1.228 7 P CA -0.545 62.542 63.100 -0.021 0.000 0.786 7 P CB 0.744 32.347 31.700 -0.162 0.000 0.927 8 M N 2.710 122.336 119.600 0.042 0.000 2.213 8 M HA -0.064 4.523 4.480 0.179 0.000 0.263 8 M C -0.104 176.192 176.300 -0.006 0.000 1.062 8 M CA 1.904 57.141 55.300 -0.105 0.000 1.105 8 M CB -0.168 32.261 32.600 -0.285 0.000 1.385 8 M HN 0.413 nan 8.290 nan 0.000 0.417 9 F N -2.827 117.077 119.950 -0.076 0.000 2.692 9 F HA 0.487 5.124 4.527 0.182 0.000 0.320 9 F C -0.763 175.052 175.800 0.025 0.000 1.123 9 F CA -1.860 56.109 58.000 -0.053 0.000 0.961 9 F CB -0.021 38.928 39.000 -0.085 0.000 1.383 9 F HN -0.322 nan 8.300 nan 0.000 0.483 10 D N 2.220 122.772 120.400 0.253 0.000 2.412 10 D HA 0.193 4.941 4.640 0.179 0.000 0.257 10 D C -1.750 174.612 176.300 0.104 0.000 1.217 10 D CA -1.748 52.332 54.000 0.134 0.000 0.897 10 D CB 1.348 42.249 40.800 0.167 0.000 1.132 10 D HN 0.251 nan 8.370 nan 0.000 0.493 11 P HA -0.121 nan 4.420 nan 0.000 0.222 11 P C 1.322 178.633 177.300 0.018 0.000 1.147 11 P CA 0.837 63.880 63.100 -0.095 0.000 0.790 11 P CB 0.075 31.699 31.700 -0.126 0.000 0.780 12 S N -0.703 115.019 115.700 0.036 0.000 2.442 12 S HA -0.119 4.459 4.470 0.179 0.000 0.236 12 S C 1.890 176.531 174.600 0.068 0.000 1.007 12 S CA 0.830 59.051 58.200 0.035 0.000 0.965 12 S CB -1.654 61.562 63.200 0.028 0.000 0.773 12 S HN 0.085 nan 8.310 nan 0.000 0.504 13 L N 0.488 121.793 121.223 0.137 0.000 2.079 13 L HA -0.080 4.367 4.340 0.179 0.000 0.210 13 L C 2.534 179.465 176.870 0.102 0.000 1.081 13 L CA 1.273 56.193 54.840 0.134 0.000 0.752 13 L CB -0.582 41.605 42.059 0.212 0.000 0.896 13 L HN 0.350 nan 8.230 nan 0.000 0.433 14 L N -1.023 120.286 121.223 0.143 0.000 2.109 14 L HA -0.176 4.272 4.340 0.179 0.000 0.207 14 L C 2.763 179.634 176.870 0.002 0.000 1.086 14 L CA 0.936 55.827 54.840 0.086 0.000 0.760 14 L CB -0.474 41.653 42.059 0.112 0.000 0.910 14 L HN -0.000 nan 8.230 nan 0.000 0.437 15 K N -0.479 119.911 120.400 -0.017 0.000 2.228 15 K HA -0.041 4.387 4.320 0.179 0.000 0.202 15 K C 1.543 178.127 176.600 -0.027 0.000 1.051 15 K CA 0.757 57.006 56.287 -0.063 0.000 0.960 15 K CB -0.237 32.218 32.500 -0.075 0.000 0.743 15 K HN 0.499 nan 8.250 nan 0.000 0.458 16 E N 0.185 120.390 120.200 0.007 0.000 2.474 16 E HA 0.112 4.569 4.350 0.179 0.000 0.195 16 E C -0.184 176.438 176.600 0.037 0.000 1.039 16 E CA -0.237 56.176 56.400 0.021 0.000 0.881 16 E CB 0.586 30.299 29.700 0.022 0.000 0.970 16 E HN 0.038 nan 8.360 nan 0.000 0.486 17 V N 2.631 122.574 119.914 0.048 0.000 2.694 17 V HA -0.114 4.114 4.120 0.179 0.000 0.306 17 V C 0.506 176.677 176.094 0.129 0.000 1.054 17 V CA 0.407 62.756 62.300 0.082 0.000 1.161 17 V CB 0.551 32.442 31.823 0.114 0.000 0.916 17 V HN 0.175 nan 8.190 nan 0.000 0.490 18 D N 5.181 125.644 120.400 0.106 0.000 2.441 18 D HA -0.069 4.679 4.640 0.179 0.000 0.243 18 D C 0.776 177.176 176.300 0.166 0.000 1.257 18 D CA 0.045 54.110 54.000 0.108 0.000 1.027 18 D CB -0.035 40.793 40.800 0.047 0.000 1.084 18 D HN 0.741 nan 8.370 nan 0.000 0.514 19 W N 3.022 124.318 121.300 -0.006 0.000 2.525 19 W HA -0.197 4.569 4.660 0.177 0.000 0.259 19 W C 1.630 178.155 176.519 0.011 0.000 1.253 19 W CA 1.057 58.400 57.345 -0.002 0.000 1.262 19 W CB 0.206 29.655 29.460 -0.018 0.000 1.122 19 W HN 0.460 nan 8.180 nan 0.000 0.607 20 S N -0.101 115.611 115.700 0.020 0.000 2.474 20 S HA -0.182 4.396 4.470 0.179 0.000 0.235 20 S C 1.397 175.921 174.600 -0.128 0.000 0.997 20 S CA 1.318 59.478 58.200 -0.066 0.000 0.949 20 S CB -0.309 62.889 63.200 -0.004 0.000 0.766 20 S HN 0.256 nan 8.310 nan 0.000 0.517 21 Q N 0.838 120.565 119.800 -0.123 0.000 2.360 21 Q HA 0.305 4.753 4.340 0.179 0.000 0.202 21 Q C 0.472 176.363 176.000 -0.182 0.000 0.915 21 Q CA 0.211 55.941 55.803 -0.121 0.000 0.943 21 Q CB -0.825 27.871 28.738 -0.071 0.000 1.064 21 Q HN 0.921 nan 8.270 nan 0.000 0.511 22 N N 1.079 119.573 118.700 -0.344 0.000 2.454 22 N HA -0.053 4.795 4.740 0.179 0.000 0.254 22 N C 0.782 176.142 175.510 -0.249 0.000 1.228 22 N CA 1.312 54.113 53.050 -0.415 0.000 0.900 22 N CB 1.051 38.915 38.487 -1.038 0.000 1.089 22 N HN 0.222 nan 8.380 nan 0.000 0.449 23 T N -0.284 114.179 114.554 -0.150 0.000 3.040 23 T HA 0.429 4.887 4.350 0.179 0.000 0.266 23 T C 0.495 175.090 174.700 -0.176 0.000 1.005 23 T CA -0.196 61.818 62.100 -0.143 0.000 0.906 23 T CB -0.029 68.761 68.868 -0.130 0.000 1.082 23 T HN 0.551 nan 8.240 nan 0.000 0.531 24 A N 1.809 124.531 122.820 -0.164 0.000 2.340 24 A HA 0.583 5.010 4.320 0.179 0.000 0.268 24 A C 0.379 177.797 177.584 -0.277 0.000 1.100 24 A CA -0.368 51.480 52.037 -0.314 0.000 0.803 24 A CB 0.084 18.882 19.000 -0.337 0.000 1.043 24 A HN 0.320 nan 8.150 nan 0.000 0.488 25 T N 2.481 116.828 114.554 -0.344 0.000 2.780 25 T HA 0.456 4.913 4.350 0.179 0.000 0.294 25 T C -0.820 173.679 174.700 -0.336 0.000 0.949 25 T CA 0.660 62.634 62.100 -0.211 0.000 1.074 25 T CB -0.393 68.384 68.868 -0.151 0.000 0.910 25 T HN 0.321 nan 8.240 nan 0.000 0.501 26 F N 2.005 121.987 119.950 0.052 0.000 2.427 26 F HA 0.492 5.126 4.527 0.178 0.000 0.348 26 F C 0.674 176.521 175.800 0.078 0.000 1.125 26 F CA -0.700 57.361 58.000 0.102 0.000 0.989 26 F CB 1.764 40.876 39.000 0.186 0.000 1.165 26 F HN 0.410 nan 8.300 nan 0.000 0.442 27 S N 5.648 121.469 115.700 0.201 0.000 2.774 27 S HA 0.540 5.117 4.470 0.179 0.000 0.297 27 S C -2.432 172.247 174.600 0.131 0.000 1.143 27 S CA -1.324 56.958 58.200 0.138 0.000 1.090 27 S CB 0.604 63.848 63.200 0.074 0.000 1.019 27 S HN 0.361 nan 8.310 nan 0.000 0.482 28 P HA 0.353 nan 4.420 nan 0.000 0.274 28 P C -0.682 176.727 177.300 0.183 0.000 1.256 28 P CA -0.569 62.607 63.100 0.126 0.000 0.795 28 P CB 0.436 32.188 31.700 0.087 0.000 1.038 29 A N 1.625 124.538 122.820 0.155 0.000 2.491 29 A HA 0.420 4.847 4.320 0.179 0.000 0.261 29 A C 0.708 178.351 177.584 0.098 0.000 1.101 29 A CA -0.198 51.942 52.037 0.172 0.000 0.772 29 A CB -1.162 17.922 19.000 0.140 0.000 1.043 29 A HN 0.551 nan 8.150 nan 0.000 0.501 30 I N 0.221 120.812 120.570 0.034 0.000 3.002 30 I HA 0.903 5.180 4.170 0.179 0.000 0.310 30 I C -0.070 175.847 176.117 -0.332 0.000 1.087 30 I CA -0.687 60.547 61.300 -0.109 0.000 1.017 30 I CB 2.551 40.508 38.000 -0.072 0.000 1.226 30 I HN 0.594 nan 8.210 nan 0.000 0.443 31 S N 1.504 116.919 115.700 -0.474 0.000 2.651 31 S HA 0.638 5.215 4.470 0.179 0.000 0.279 31 S C -2.532 171.573 174.600 -0.826 0.000 1.148 31 S CA -1.275 56.301 58.200 -1.040 0.000 0.837 31 S CB 1.723 64.440 63.200 -0.804 0.000 1.138 31 S HN 0.502 nan 8.310 nan 0.000 0.478 32 P HA -0.041 nan 4.420 nan 0.000 0.216 32 P C 1.263 178.340 177.300 -0.372 0.000 1.150 32 P CA 1.666 64.459 63.100 -0.512 0.000 0.837 32 P CB -0.287 31.161 31.700 -0.419 0.000 0.786 33 T N -2.459 111.850 114.554 -0.408 0.000 2.857 33 T HA -0.094 4.363 4.350 0.179 0.000 0.266 33 T C 0.341 174.649 174.700 -0.653 0.000 1.048 33 T CA 1.324 63.149 62.100 -0.458 0.000 1.139 33 T CB -0.626 67.993 68.868 -0.414 0.000 0.874 33 T HN 0.319 nan 8.240 nan 0.000 0.455 34 H N 0.375 119.323 119.070 -0.203 0.000 2.448 34 H HA 0.254 4.918 4.556 0.180 0.000 0.237 34 H C -2.030 173.203 175.328 -0.158 0.000 1.391 34 H CA -1.709 54.252 56.048 -0.144 0.000 1.477 34 H CB 1.248 30.944 29.762 -0.109 0.000 1.520 34 H HN 0.064 nan 8.280 nan 0.000 0.502 35 P HA 0.097 nan 4.420 nan 0.000 0.237 35 P C 0.514 177.809 177.300 -0.009 0.000 1.178 35 P CA 0.837 63.890 63.100 -0.079 0.000 0.766 35 P CB 0.953 32.609 31.700 -0.074 0.000 0.876 36 G N -1.527 107.284 108.800 0.017 0.000 2.317 36 G HA2 0.289 4.356 3.960 0.179 0.000 0.445 36 G HA3 0.289 4.356 3.960 0.179 0.000 0.445 36 G C -0.903 174.016 174.900 0.031 0.000 1.486 36 G CA -0.439 44.681 45.100 0.033 0.000 0.991 36 G HN 0.212 nan 8.290 nan 0.000 0.660 37 E N -0.426 119.792 120.200 0.030 0.000 2.480 37 E HA 0.542 4.999 4.350 0.179 0.000 0.258 37 E C 1.827 178.441 176.600 0.022 0.000 0.984 37 E CA 1.288 57.703 56.400 0.026 0.000 0.930 37 E CB 0.297 30.010 29.700 0.021 0.000 0.936 37 E HN 2.707 nan 8.360 nan 0.000 0.466 38 G N 1.398 110.209 108.800 0.019 0.000 2.155 38 G HA2 -0.230 3.838 3.960 0.179 0.000 0.257 38 G HA3 -0.230 3.838 3.960 0.179 0.000 0.257 38 G C 0.322 175.229 174.900 0.012 0.000 0.983 38 G CA 0.550 45.658 45.100 0.014 0.000 0.676 38 G HN 0.834 nan 8.290 nan 0.000 0.528 39 L N -0.349 120.880 121.223 0.011 0.000 2.334 39 L HA 0.804 5.251 4.340 0.179 0.000 0.273 39 L C -0.064 176.799 176.870 -0.011 0.000 1.013 39 L CA -1.386 53.458 54.840 0.006 0.000 0.816 39 L CB 2.288 44.354 42.059 0.013 0.000 1.278 39 L HN -0.090 nan 8.230 nan 0.000 0.431 40 V N 3.121 123.026 119.914 -0.015 0.000 2.577 40 V HA 0.324 4.551 4.120 0.179 0.000 0.303 40 V C -0.539 175.538 176.094 -0.029 0.000 1.042 40 V CA -0.511 61.768 62.300 -0.035 0.000 0.872 40 V CB 2.300 34.101 31.823 -0.037 0.000 0.998 40 V HN 0.458 nan 8.190 nan 0.000 0.423 41 L N 7.401 128.595 121.223 -0.048 0.000 2.260 41 L HA 0.765 5.212 4.340 0.179 0.000 0.289 41 L C 0.085 176.934 176.870 -0.034 0.000 1.057 41 L CA 0.474 55.296 54.840 -0.030 0.000 0.811 41 L CB 0.233 42.262 42.059 -0.050 0.000 1.184 41 L HN 0.868 nan 8.230 nan 0.000 0.429 42 R N 3.518 124.007 120.500 -0.019 0.000 2.734 42 R HA 0.724 5.171 4.340 0.179 0.000 0.271 42 R C -2.979 173.263 176.300 -0.096 0.000 1.021 42 R CA -1.991 54.066 56.100 -0.072 0.000 0.893 42 R CB 0.478 30.726 30.300 -0.088 0.000 1.244 42 R HN 0.213 nan 8.270 nan 0.000 0.464 43 P HA 0.014 nan 4.420 nan 0.000 0.269 43 P C -0.587 176.635 177.300 -0.130 0.000 1.215 43 P CA -0.533 62.327 63.100 -0.401 0.000 0.780 43 P CB 0.394 31.511 31.700 -0.972 0.000 0.898 44 L N 3.596 124.810 121.223 -0.015 0.000 2.485 44 L HA 0.132 4.580 4.340 0.179 0.000 0.275 44 L C -0.008 176.963 176.870 0.168 0.000 1.207 44 L CA 0.524 55.377 54.840 0.023 0.000 0.855 44 L CB -0.365 41.691 42.059 -0.004 0.000 1.114 44 L HN 0.621 nan 8.230 nan 0.000 0.485 45 C N 1.222 120.545 119.300 0.039 0.000 2.848 45 C HA 0.639 5.207 4.460 0.179 0.000 0.317 45 C C 1.696 176.485 174.990 -0.335 0.000 1.260 45 C CA 0.077 59.022 59.018 -0.122 0.000 1.656 45 C CB 1.062 28.738 27.740 -0.106 0.000 2.174 45 C HN 0.956 nan 8.230 nan 0.000 0.479 46 T N -0.810 113.340 114.554 -0.674 0.000 2.915 46 T HA -0.043 4.415 4.350 0.179 0.000 0.269 46 T C 1.767 176.479 174.700 0.020 0.000 1.071 46 T CA 1.551 63.421 62.100 -0.382 0.000 1.132 46 T CB -0.598 67.948 68.868 -0.537 0.000 0.878 46 T HN 1.316 nan 8.240 nan 0.000 0.479 47 A N 2.136 124.916 122.820 -0.066 0.000 2.070 47 A HA -0.078 4.349 4.320 0.179 0.000 0.220 47 A C 2.016 179.602 177.584 0.004 0.000 1.159 47 A CA 1.377 53.403 52.037 -0.018 0.000 0.656 47 A CB -0.667 18.310 19.000 -0.038 0.000 0.800 47 A HN 0.430 nan 8.150 nan 0.000 0.453 48 D N -0.453 119.946 120.400 -0.002 0.000 2.351 48 D HA -0.113 4.635 4.640 0.179 0.000 0.216 48 D C 1.614 177.923 176.300 0.015 0.000 0.968 48 D CA 0.601 54.601 54.000 -0.000 0.000 0.899 48 D CB -0.235 40.527 40.800 -0.063 0.000 0.907 48 D HN 0.415 nan 8.370 nan 0.000 0.514 49 L N 0.922 122.128 121.223 -0.028 0.000 2.129 49 L HA -0.176 4.271 4.340 0.179 0.000 0.212 49 L C 0.787 177.657 176.870 0.000 0.000 1.087 49 L CA 1.755 56.522 54.840 -0.121 0.000 0.757 49 L CB -0.394 41.568 42.059 -0.162 0.000 0.896 49 L HN -0.058 nan 8.230 nan 0.000 0.434 50 N N -1.315 117.393 118.700 0.014 0.000 2.251 50 N HA 0.163 5.011 4.740 0.179 0.000 0.217 50 N C 0.289 175.815 175.510 0.028 0.000 1.124 50 N CA -0.074 52.987 53.050 0.019 0.000 0.843 50 N CB 0.262 38.755 38.487 0.010 0.000 1.024 50 N HN 0.225 nan 8.380 nan 0.000 0.501 51 R N -0.001 120.525 120.500 0.044 0.000 2.662 51 R HA 0.222 4.669 4.340 0.179 0.000 0.396 51 R C 0.407 176.750 176.300 0.072 0.000 1.096 51 R CA -0.068 56.061 56.100 0.048 0.000 1.081 51 R CB 0.848 31.172 30.300 0.040 0.000 1.382 51 R HN 0.147 nan 8.270 nan 0.000 0.580 52 G N 1.264 110.112 108.800 0.081 0.000 2.147 52 G HA2 -0.352 3.715 3.960 0.179 0.000 0.244 52 G HA3 -0.352 3.715 3.960 0.179 0.000 0.244 52 G C 0.433 175.390 174.900 0.095 0.000 1.005 52 G CA 0.262 45.408 45.100 0.078 0.000 0.713 52 G HN 0.439 nan 8.290 nan 0.000 0.515 53 F N 0.451 120.371 119.950 -0.049 0.000 2.095 53 F HA 0.101 4.734 4.527 0.176 0.000 0.298 53 F C 2.198 177.873 175.800 -0.208 0.000 1.104 53 F CA 2.126 60.038 58.000 -0.147 0.000 1.232 53 F CB -0.361 38.494 39.000 -0.241 0.000 0.987 53 F HN 0.174 nan 8.300 nan 0.000 0.475 54 F N 0.598 120.427 119.950 -0.202 0.000 2.325 54 F HA -0.036 4.597 4.527 0.177 0.000 0.299 54 F C 2.452 178.140 175.800 -0.187 0.000 1.090 54 F CA 1.292 59.128 58.000 -0.274 0.000 1.392 54 F CB -0.688 38.215 39.000 -0.162 0.000 1.053 54 F HN -0.071 nan 8.300 nan 0.000 0.521 55 K N 0.496 120.913 120.400 0.029 0.000 2.057 55 K HA -0.145 4.282 4.320 0.179 0.000 0.207 55 K C 1.975 178.547 176.600 -0.046 0.000 1.049 55 K CA 1.556 57.844 56.287 0.002 0.000 0.931 55 K CB -0.249 32.260 32.500 0.014 0.000 0.714 55 K HN 0.123 nan 8.250 nan 0.000 0.440 56 V N 1.367 121.226 119.914 -0.093 0.000 2.307 56 V HA -0.225 4.003 4.120 0.179 0.000 0.245 56 V C 2.306 178.308 176.094 -0.153 0.000 1.045 56 V CA 1.211 63.449 62.300 -0.103 0.000 1.024 56 V CB -0.395 31.378 31.823 -0.084 0.000 0.651 56 V HN 0.294 nan 8.190 nan 0.000 0.449 57 L N 1.410 122.454 121.223 -0.298 0.000 2.046 57 L HA -0.060 4.387 4.340 0.179 0.000 0.208 57 L C 2.396 179.193 176.870 -0.122 0.000 1.077 57 L CA 2.273 56.936 54.840 -0.295 0.000 0.747 57 L CB -1.383 40.329 42.059 -0.579 0.000 0.896 57 L HN 0.340 nan 8.230 nan 0.000 0.432 58 G N -1.900 106.859 108.800 -0.069 0.000 2.498 58 G HA2 -0.251 3.817 3.960 0.179 0.000 0.219 58 G HA3 -0.251 3.817 3.960 0.179 0.000 0.219 58 G C 1.428 176.318 174.900 -0.018 0.000 1.119 58 G CA 0.522 45.615 45.100 -0.011 0.000 0.766 58 G HN 0.516 nan 8.290 nan 0.000 0.552 59 Q N -0.983 118.797 119.800 -0.033 0.000 2.297 59 Q HA 0.092 4.540 4.340 0.179 0.000 0.204 59 Q C 2.308 178.294 176.000 -0.023 0.000 0.962 59 Q CA 0.603 56.391 55.803 -0.025 0.000 0.879 59 Q CB -0.029 28.691 28.738 -0.029 0.000 0.947 59 Q HN 0.499 nan 8.270 nan 0.000 0.462 60 L N -0.691 120.515 121.223 -0.028 0.000 2.130 60 L HA 0.096 4.544 4.340 0.179 0.000 0.200 60 L C 0.209 177.077 176.870 -0.003 0.000 1.075 60 L CA 1.235 56.064 54.840 -0.018 0.000 0.768 60 L CB 0.498 42.544 42.059 -0.021 0.000 0.933 60 L HN -0.065 nan 8.230 nan 0.000 0.451 61 T N -0.925 113.629 114.554 0.001 0.000 2.843 61 T HA 0.278 4.736 4.350 0.179 0.000 0.302 61 T C -1.034 173.679 174.700 0.023 0.000 1.232 61 T CA -0.793 61.317 62.100 0.016 0.000 1.009 61 T CB 1.464 70.350 68.868 0.029 0.000 1.254 61 T HN 0.038 nan 8.240 nan 0.000 0.504 62 E N 1.529 121.746 120.200 0.029 0.000 2.465 62 E HA 0.119 4.577 4.350 0.179 0.000 0.260 62 E C 0.787 177.420 176.600 0.056 0.000 0.980 62 E CA 0.249 56.669 56.400 0.034 0.000 0.927 62 E CB 0.475 30.192 29.700 0.029 0.000 0.934 62 E HN 0.766 nan 8.360 nan 0.000 0.459 63 T N 0.344 114.938 114.554 0.066 0.000 3.040 63 T HA 0.283 4.741 4.350 0.179 0.000 0.250 63 T C 1.131 175.854 174.700 0.038 0.000 1.058 63 T CA 0.057 62.223 62.100 0.111 0.000 0.988 63 T CB 0.290 69.299 68.868 0.236 0.000 0.993 63 T HN 0.714 nan 8.240 nan 0.000 0.519 64 G N 1.418 110.225 108.800 0.011 0.000 2.564 64 G HA2 -0.215 3.853 3.960 0.179 0.000 0.273 64 G HA3 -0.215 3.853 3.960 0.179 0.000 0.273 64 G C -0.383 174.481 174.900 -0.060 0.000 1.242 64 G CA -0.167 44.924 45.100 -0.014 0.000 0.951 64 G HN 0.805 nan 8.290 nan 0.000 0.564 65 V N 0.295 120.170 119.914 -0.065 0.000 2.394 65 V HA 0.579 4.806 4.120 0.179 0.000 0.282 65 V C 0.353 176.371 176.094 -0.128 0.000 1.031 65 V CA -0.437 61.804 62.300 -0.098 0.000 0.881 65 V CB 1.372 33.157 31.823 -0.063 0.000 0.982 65 V HN 0.843 nan 8.190 nan 0.000 0.451 66 V N 4.472 124.255 119.914 -0.220 0.000 2.588 66 V HA 0.518 4.745 4.120 0.179 0.000 0.304 66 V C 0.176 176.166 176.094 -0.172 0.000 1.042 66 V CA -0.523 61.632 62.300 -0.242 0.000 0.877 66 V CB 2.316 33.803 31.823 -0.561 0.000 0.996 66 V HN 0.968 nan 8.190 nan 0.000 0.425 67 S N 4.649 120.309 115.700 -0.066 0.000 2.646 67 S HA 0.485 5.063 4.470 0.179 0.000 0.276 67 S C -1.882 172.742 174.600 0.040 0.000 1.222 67 S CA -1.277 56.909 58.200 -0.022 0.000 1.014 67 S CB 1.643 64.843 63.200 0.001 0.000 0.991 67 S HN 0.490 nan 8.310 nan 0.000 0.533 68 P HA -0.036 nan 4.420 nan 0.000 0.216 68 P C 1.537 178.929 177.300 0.153 0.000 1.150 68 P CA 0.906 64.084 63.100 0.129 0.000 0.837 68 P CB -0.039 31.706 31.700 0.075 0.000 0.786 69 E N -0.677 119.575 120.200 0.087 0.000 2.072 69 E HA -0.228 4.229 4.350 0.179 0.000 0.191 69 E C 2.215 178.864 176.600 0.082 0.000 0.985 69 E CA 1.119 57.559 56.400 0.067 0.000 0.801 69 E CB -1.004 28.719 29.700 0.038 0.000 0.750 69 E HN 0.476 nan 8.360 nan 0.000 0.452 70 Q N -1.115 118.743 119.800 0.097 0.000 2.030 70 Q HA -0.180 4.267 4.340 0.179 0.000 0.204 70 Q C 2.102 178.215 176.000 0.188 0.000 0.986 70 Q CA 2.025 57.895 55.803 0.111 0.000 0.843 70 Q CB -0.328 28.465 28.738 0.092 0.000 0.904 70 Q HN 0.476 nan 8.270 nan 0.000 0.420 71 F N 0.553 120.564 119.950 0.101 0.000 2.102 71 F HA -0.201 4.438 4.527 0.187 0.000 0.298 71 F C 1.985 177.890 175.800 0.176 0.000 1.105 71 F CA 1.683 59.800 58.000 0.196 0.000 1.239 71 F CB -0.227 38.916 39.000 0.238 0.000 0.991 71 F HN 0.082 nan 8.300 nan 0.000 0.474 72 M N -0.024 119.551 119.600 -0.042 0.000 2.175 72 M HA -0.181 4.406 4.480 0.179 0.000 0.264 72 M C 2.335 178.602 176.300 -0.055 0.000 1.063 72 M CA 1.630 56.830 55.300 -0.166 0.000 1.119 72 M CB -0.466 32.097 32.600 -0.063 0.000 1.377 72 M HN 0.135 nan 8.290 nan 0.000 0.415 73 K N 0.137 120.537 120.400 0.000 0.000 2.026 73 K HA -0.139 4.289 4.320 0.179 0.000 0.208 73 K C 1.976 178.586 176.600 0.017 0.000 1.048 73 K CA 1.821 58.117 56.287 0.015 0.000 0.929 73 K CB 0.017 32.527 32.500 0.017 0.000 0.713 73 K HN 0.142 nan 8.250 nan 0.000 0.439 74 S N 0.462 116.171 115.700 0.015 0.000 2.356 74 S HA -0.144 4.434 4.470 0.179 0.000 0.223 74 S C 1.540 176.113 174.600 -0.046 0.000 1.032 74 S CA 1.409 59.613 58.200 0.007 0.000 1.005 74 S CB -0.448 62.797 63.200 0.075 0.000 0.867 74 S HN 0.424 nan 8.310 nan 0.000 0.449 75 F N 2.303 122.086 119.950 -0.278 0.000 2.095 75 F HA -0.173 4.475 4.527 0.202 0.000 0.298 75 F C 2.400 178.067 175.800 -0.221 0.000 1.104 75 F CA 1.761 59.560 58.000 -0.335 0.000 1.232 75 F CB -0.174 38.473 39.000 -0.588 0.000 0.987 75 F HN 0.088 nan 8.300 nan 0.000 0.475 76 E N -0.532 119.745 120.200 0.129 0.000 2.110 76 E HA -0.234 4.224 4.350 0.179 0.000 0.193 76 E C 2.231 178.805 176.600 -0.042 0.000 0.988 76 E CA 1.381 57.828 56.400 0.078 0.000 0.804 76 E CB -0.623 29.125 29.700 0.080 0.000 0.745 76 E HN 0.560 nan 8.360 nan 0.000 0.458 77 H N -0.454 118.536 119.070 -0.133 0.000 2.326 77 H HA -0.070 4.605 4.556 0.199 0.000 0.301 77 H C 1.955 177.123 175.328 -0.268 0.000 1.081 77 H CA 1.719 57.669 56.048 -0.162 0.000 1.334 77 H CB 0.005 29.680 29.762 -0.145 0.000 1.385 77 H HN 0.202 nan 8.280 nan 0.000 0.504 78 M N 0.473 119.810 119.600 -0.438 0.000 2.108 78 M HA -0.178 4.410 4.480 0.179 0.000 0.261 78 M C 2.588 178.627 176.300 -0.435 0.000 1.066 78 M CA 1.635 56.516 55.300 -0.699 0.000 1.107 78 M CB -0.157 31.968 32.600 -0.792 0.000 1.356 78 M HN 0.133 nan 8.290 nan 0.000 0.406 79 K N 0.932 121.069 120.400 -0.437 0.000 2.025 79 K HA -0.200 4.227 4.320 0.179 0.000 0.207 79 K C 2.210 178.689 176.600 -0.203 0.000 1.049 79 K CA 1.299 57.394 56.287 -0.320 0.000 0.933 79 K CB -0.140 32.194 32.500 -0.278 0.000 0.714 79 K HN 0.080 nan 8.250 nan 0.000 0.438 80 K N 0.815 121.095 120.400 -0.200 0.000 2.103 80 K HA -0.109 4.319 4.320 0.179 0.000 0.207 80 K C 1.712 178.217 176.600 -0.159 0.000 1.048 80 K CA 2.053 58.248 56.287 -0.154 0.000 0.930 80 K CB -0.251 32.163 32.500 -0.143 0.000 0.716 80 K HN 0.108 nan 8.250 nan 0.000 0.444 81 S N 0.017 115.588 115.700 -0.214 0.000 2.399 81 S HA -0.002 4.576 4.470 0.179 0.000 0.231 81 S C 1.531 176.089 174.600 -0.070 0.000 1.022 81 S CA 1.268 59.386 58.200 -0.138 0.000 0.983 81 S CB -0.527 62.624 63.200 -0.082 0.000 0.803 81 S HN 0.695 nan 8.310 nan 0.000 0.480 82 G N 1.225 109.970 108.800 -0.092 0.000 2.184 82 G HA2 -0.245 3.822 3.960 0.179 0.000 0.264 82 G HA3 -0.245 3.822 3.960 0.179 0.000 0.264 82 G C 0.262 175.090 174.900 -0.121 0.000 0.975 82 G CA 0.564 45.605 45.100 -0.098 0.000 0.642 82 G HN 0.514 nan 8.290 nan 0.000 0.536 83 D N -0.934 119.431 120.400 -0.059 0.000 2.398 83 D HA 0.232 4.980 4.640 0.179 0.000 0.210 83 D C 0.051 176.223 176.300 -0.213 0.000 1.094 83 D CA 0.086 54.072 54.000 -0.023 0.000 0.839 83 D CB 0.311 41.140 40.800 0.048 0.000 0.963 83 D HN 0.489 nan 8.370 nan 0.000 0.506 84 Y N 0.057 120.121 120.300 -0.393 0.000 2.335 84 Y HA 0.275 4.811 4.550 -0.024 0.000 0.338 84 Y C -0.440 175.094 175.900 -0.611 0.000 0.977 84 Y CA -0.855 57.053 58.100 -0.320 0.000 1.114 84 Y CB 1.122 39.446 38.460 -0.225 0.000 1.182 84 Y HN -0.175 nan 8.280 nan 0.000 0.463 85 Y N 2.376 122.612 120.300 -0.107 0.000 2.638 85 Y HA 0.353 5.013 4.550 0.182 0.000 0.367 85 Y C -0.462 175.477 175.900 0.065 0.000 1.001 85 Y CA -0.996 56.911 58.100 -0.321 0.000 1.133 85 Y CB 0.515 38.520 38.460 -0.758 0.000 1.199 85 Y HN 0.261 nan 8.280 nan 0.000 0.642 86 V N 1.903 121.993 119.914 0.294 0.000 2.446 86 V HA 0.141 4.368 4.120 0.179 0.000 0.276 86 V C 0.393 176.693 176.094 0.342 0.000 1.030 86 V CA 0.260 62.723 62.300 0.272 0.000 1.033 86 V CB 0.374 32.302 31.823 0.174 0.000 0.993 86 V HN 0.542 nan 8.190 nan 0.000 0.477 87 T N 5.055 119.790 114.554 0.302 0.000 2.829 87 T HA 0.682 5.139 4.350 0.179 0.000 0.280 87 T C -0.254 174.560 174.700 0.191 0.000 0.999 87 T CA -0.460 61.807 62.100 0.279 0.000 0.983 87 T CB 1.786 70.829 68.868 0.293 0.000 0.968 87 T HN 0.689 nan 8.240 nan 0.000 0.446 88 V N 0.212 120.205 119.914 0.133 0.000 3.001 88 V HA 0.900 5.128 4.120 0.179 0.000 0.314 88 V C -0.786 175.358 176.094 0.083 0.000 1.099 88 V CA -0.981 61.392 62.300 0.122 0.000 0.989 88 V CB 1.931 33.817 31.823 0.105 0.000 1.040 88 V HN 0.592 nan 8.190 nan 0.000 0.434 89 V N 2.213 122.176 119.914 0.083 0.000 2.384 89 V HA 0.512 4.739 4.120 0.179 0.000 0.287 89 V C -0.043 176.082 176.094 0.051 0.000 1.020 89 V CA -0.239 62.094 62.300 0.055 0.000 0.850 89 V CB 1.171 33.028 31.823 0.058 0.000 0.987 89 V HN 1.057 nan 8.190 nan 0.000 0.436 90 E N 3.504 123.723 120.200 0.032 0.000 2.166 90 E HA 0.203 4.660 4.350 0.179 0.000 0.275 90 E C -1.018 175.594 176.600 0.021 0.000 0.941 90 E CA -0.656 55.761 56.400 0.028 0.000 0.784 90 E CB 1.329 31.039 29.700 0.016 0.000 1.115 90 E HN 0.718 nan 8.360 nan 0.000 0.399 91 D N 4.658 125.072 120.400 0.024 0.000 2.352 91 D HA 0.034 4.781 4.640 0.179 0.000 0.245 91 D C 0.839 177.147 176.300 0.014 0.000 1.224 91 D CA -0.106 53.905 54.000 0.020 0.000 0.879 91 D CB 1.317 42.130 40.800 0.022 0.000 1.057 91 D HN 0.240 nan 8.370 nan 0.000 0.491 92 V N 3.589 123.508 119.914 0.009 0.000 2.809 92 V HA -0.171 4.056 4.120 0.179 0.000 0.256 92 V C 2.322 178.420 176.094 0.006 0.000 1.080 92 V CA 1.536 63.839 62.300 0.005 0.000 1.102 92 V CB -0.436 31.387 31.823 -0.000 0.000 0.705 92 V HN 0.584 nan 8.190 nan 0.000 0.475 93 T N 0.336 114.896 114.554 0.008 0.000 2.915 93 T HA -0.001 4.456 4.350 0.179 0.000 0.269 93 T C 1.676 176.381 174.700 0.009 0.000 1.071 93 T CA 1.205 63.310 62.100 0.008 0.000 1.132 93 T CB -0.099 68.775 68.868 0.010 0.000 0.878 93 T HN 0.364 nan 8.240 nan 0.000 0.479 94 L N -0.237 120.992 121.223 0.011 0.000 2.470 94 L HA 0.354 4.801 4.340 0.179 0.000 0.219 94 L C 1.866 178.743 176.870 0.012 0.000 1.071 94 L CA 0.289 55.136 54.840 0.012 0.000 0.850 94 L CB -0.256 41.812 42.059 0.015 0.000 1.040 94 L HN 0.410 nan 8.230 nan 0.000 0.475 95 G N 0.796 109.603 108.800 0.012 0.000 2.198 95 G HA2 -0.211 3.857 3.960 0.179 0.000 0.257 95 G HA3 -0.211 3.857 3.960 0.179 0.000 0.257 95 G C -0.019 174.892 174.900 0.018 0.000 1.042 95 G CA -0.056 45.050 45.100 0.012 0.000 0.791 95 G HN 0.320 nan 8.290 nan 0.000 0.502 96 Q N -0.496 119.319 119.800 0.024 0.000 2.375 96 Q HA 0.474 4.922 4.340 0.179 0.000 0.271 96 Q C 0.345 176.370 176.000 0.043 0.000 1.074 96 Q CA -0.960 54.863 55.803 0.033 0.000 0.808 96 Q CB 1.961 30.717 28.738 0.029 0.000 1.327 96 Q HN 0.232 nan 8.270 nan 0.000 0.441 97 I N 2.745 123.353 120.570 0.064 0.000 2.618 97 I HA -0.046 4.231 4.170 0.179 0.000 0.284 97 I C 1.414 177.572 176.117 0.067 0.000 1.146 97 I CA 0.472 61.824 61.300 0.086 0.000 1.425 97 I CB 0.406 38.500 38.000 0.157 0.000 1.383 97 I HN 0.525 nan 8.210 nan 0.000 0.562 98 V N 2.616 122.568 119.914 0.062 0.000 3.548 98 V HA 0.697 4.924 4.120 0.179 0.000 0.279 98 V C 0.435 176.559 176.094 0.050 0.000 1.446 98 V CA 0.288 62.616 62.300 0.047 0.000 1.023 98 V CB 0.302 32.150 31.823 0.040 0.000 0.820 98 V HN 0.779 nan 8.190 nan 0.000 0.438 99 A N -0.607 122.255 122.820 0.070 0.000 2.604 99 A HA 0.831 5.259 4.320 0.179 0.000 0.295 99 A C -0.641 177.011 177.584 0.114 0.000 1.067 99 A CA 0.222 52.304 52.037 0.075 0.000 0.683 99 A CB 1.813 20.859 19.000 0.077 0.000 1.281 99 A HN 0.386 nan 8.150 nan 0.000 0.407 100 T N -0.729 113.894 114.554 0.116 0.000 2.889 100 T HA 0.842 5.300 4.350 0.179 0.000 0.315 100 T C -1.318 173.468 174.700 0.143 0.000 1.291 100 T CA 0.400 62.604 62.100 0.173 0.000 1.028 100 T CB 1.486 70.527 68.868 0.288 0.000 1.235 100 T HN 2.462 nan 8.240 nan 0.000 0.491 101 A N 1.903 124.822 122.820 0.165 0.000 2.589 101 A HA 0.729 5.156 4.320 0.179 0.000 0.296 101 A C -0.782 176.895 177.584 0.155 0.000 1.062 101 A CA -0.698 51.423 52.037 0.139 0.000 0.686 101 A CB 1.764 20.835 19.000 0.118 0.000 1.282 101 A HN 0.756 nan 8.150 nan 0.000 0.404 102 T N 1.749 116.382 114.554 0.131 0.000 2.807 102 T HA 0.551 5.009 4.350 0.179 0.000 0.279 102 T C -0.882 173.864 174.700 0.076 0.000 0.993 102 T CA -0.259 61.922 62.100 0.135 0.000 0.970 102 T CB 1.120 70.085 68.868 0.162 0.000 0.950 102 T HN 0.820 nan 8.240 nan 0.000 0.441 103 L N 4.855 126.118 121.223 0.067 0.000 2.296 103 L HA 0.698 5.145 4.340 0.179 0.000 0.286 103 L C -1.253 175.617 176.870 -0.000 0.000 1.023 103 L CA -0.440 54.403 54.840 0.004 0.000 0.812 103 L CB 0.464 42.478 42.059 -0.074 0.000 1.223 103 L HN 0.607 nan 8.230 nan 0.000 0.421 104 I N 5.915 126.428 120.570 -0.095 0.000 2.433 104 I HA 0.399 4.676 4.170 0.179 0.000 0.292 104 I C -0.631 175.383 176.117 -0.172 0.000 1.001 104 I CA -0.622 60.530 61.300 -0.246 0.000 1.119 104 I CB 1.751 39.524 38.000 -0.380 0.000 1.289 104 I HN 0.372 nan 8.210 nan 0.000 0.438 105 I N 5.265 125.741 120.570 -0.156 0.000 2.304 105 I HA 0.304 4.581 4.170 0.179 0.000 0.291 105 I C 0.116 176.135 176.117 -0.162 0.000 1.018 105 I CA -0.208 61.004 61.300 -0.146 0.000 1.260 105 I CB 0.993 38.941 38.000 -0.085 0.000 1.390 105 I HN 0.693 nan 8.210 nan 0.000 0.475 106 E N 5.581 125.675 120.200 -0.178 0.000 2.166 106 E HA 0.362 4.819 4.350 0.179 0.000 0.275 106 E C -1.122 175.360 176.600 -0.197 0.000 0.941 106 E CA -0.685 55.653 56.400 -0.104 0.000 0.784 106 E CB 1.053 30.713 29.700 -0.067 0.000 1.115 106 E HN 0.477 nan 8.360 nan 0.000 0.399 107 H N 2.676 121.686 119.070 -0.101 0.000 2.473 107 H HA 0.388 5.033 4.556 0.148 0.000 0.327 107 H C -0.311 174.883 175.328 -0.223 0.000 1.105 107 H CA -0.472 55.489 56.048 -0.144 0.000 1.280 107 H CB 0.952 30.621 29.762 -0.156 0.000 1.450 107 H HN 0.181 nan 8.280 nan 0.000 0.492 108 K N 1.859 122.168 120.400 -0.151 0.000 2.395 108 K HA 0.274 4.701 4.320 0.179 0.000 0.245 108 K C -0.190 176.224 176.600 -0.311 0.000 1.017 108 K CA -0.664 55.494 56.287 -0.215 0.000 0.852 108 K CB 1.171 33.621 32.500 -0.084 0.000 1.311 108 K HN 0.398 nan 8.250 nan 0.000 0.452 109 F N 0.356 120.310 119.950 0.007 0.000 2.582 109 F HA 0.208 4.856 4.527 0.200 0.000 0.290 109 F C 1.335 177.106 175.800 -0.048 0.000 1.115 109 F CA -0.409 57.584 58.000 -0.011 0.000 1.445 109 F CB -0.258 38.734 39.000 -0.012 0.000 1.126 109 F HN 0.435 nan 8.300 nan 0.000 0.574 110 I N -1.290 119.321 120.570 0.069 0.000 3.112 110 I HA 0.058 4.336 4.170 0.179 0.000 0.284 110 I C 0.262 176.306 176.117 -0.122 0.000 1.227 110 I CA -0.401 60.835 61.300 -0.106 0.000 1.369 110 I CB -0.191 37.675 38.000 -0.223 0.000 1.376 110 I HN 0.309 nan 8.210 nan 0.000 0.608 111 H N 1.503 120.482 119.070 -0.151 0.000 2.604 111 H HA -0.161 4.501 4.556 0.176 0.000 0.321 111 H C 0.622 175.894 175.328 -0.093 0.000 1.132 111 H CA 0.799 56.718 56.048 -0.215 0.000 1.129 111 H CB -1.617 27.788 29.762 -0.595 0.000 1.526 111 H HN 0.918 nan 8.280 nan 0.000 0.415 112 S N -0.829 114.895 115.700 0.040 0.000 3.697 112 S HA -0.250 4.328 4.470 0.179 0.000 0.388 112 S C 0.685 175.330 174.600 0.075 0.000 0.941 112 S CA 0.659 58.895 58.200 0.060 0.000 1.247 112 S CB -1.744 61.495 63.200 0.065 0.000 0.904 112 S HN 1.143 nan 8.310 nan 0.000 0.518 113 C N -0.896 118.460 119.300 0.093 0.000 3.896 113 C HA -0.034 4.534 4.460 0.179 0.000 0.300 113 C C 1.299 176.317 174.990 0.046 0.000 1.322 113 C CA 0.360 59.438 59.018 0.100 0.000 2.130 113 C CB -2.883 24.945 27.740 0.147 0.000 1.363 113 C HN 1.429 nan 8.230 nan 0.000 0.642 114 A N 0.804 123.636 122.820 0.020 0.000 2.313 114 A HA 0.622 5.050 4.320 0.179 0.000 0.261 114 A C 0.262 177.818 177.584 -0.045 0.000 1.090 114 A CA 0.078 52.120 52.037 0.008 0.000 0.807 114 A CB 0.492 19.487 19.000 -0.007 0.000 1.055 114 A HN 0.686 nan 8.150 nan 0.000 0.492 115 K N -0.187 120.173 120.400 -0.066 0.000 2.156 115 K HA 0.554 4.982 4.320 0.179 0.000 0.254 115 K C -0.598 175.948 176.600 -0.090 0.000 0.950 115 K CA -0.592 55.589 56.287 -0.176 0.000 0.849 115 K CB 1.768 34.112 32.500 -0.260 0.000 1.100 115 K HN 0.777 nan 8.250 nan 0.000 0.434 116 R N -0.541 119.892 120.500 -0.112 0.000 2.744 116 R HA 0.586 5.034 4.340 0.179 0.000 0.279 116 R C -0.438 175.814 176.300 -0.080 0.000 0.977 116 R CA -0.885 55.185 56.100 -0.050 0.000 0.906 116 R CB 1.226 31.528 30.300 0.003 0.000 1.197 116 R HN 0.597 nan 8.270 nan 0.000 0.463 117 G N 1.837 110.603 108.800 -0.058 0.000 2.425 117 G HA2 0.577 4.645 3.960 0.179 0.000 0.302 117 G HA3 0.577 4.645 3.960 0.179 0.000 0.302 117 G C -0.818 174.061 174.900 -0.035 0.000 1.159 117 G CA -1.054 44.007 45.100 -0.065 0.000 0.865 117 G HN 0.444 nan 8.290 nan 0.000 0.515 118 R N 0.779 121.249 120.500 -0.050 0.000 2.532 118 R HA 0.389 4.837 4.340 0.179 0.000 0.297 118 R C -1.335 174.940 176.300 -0.041 0.000 0.984 118 R CA -0.723 55.353 56.100 -0.040 0.000 0.884 118 R CB 2.613 32.886 30.300 -0.045 0.000 1.182 118 R HN 0.329 nan 8.270 nan 0.000 0.442 119 V N 3.673 123.558 119.914 -0.049 0.000 2.383 119 V HA 0.307 4.534 4.120 0.179 0.000 0.275 119 V C 0.113 176.172 176.094 -0.058 0.000 1.036 119 V CA -0.293 61.977 62.300 -0.051 0.000 0.889 119 V CB 1.322 33.094 31.823 -0.086 0.000 0.985 119 V HN 0.651 nan 8.190 nan 0.000 0.459 120 E N 2.249 122.447 120.200 -0.003 0.000 2.393 120 E HA 0.350 4.807 4.350 0.179 0.000 0.273 120 E C -0.868 175.765 176.600 0.055 0.000 0.918 120 E CA -0.678 55.733 56.400 0.019 0.000 0.773 120 E CB 1.838 31.566 29.700 0.046 0.000 1.275 120 E HN 0.702 nan 8.360 nan 0.000 0.451 121 D N 0.150 120.582 120.400 0.053 0.000 2.697 121 D HA -0.129 4.619 4.640 0.179 0.000 0.238 121 D C -0.499 175.839 176.300 0.064 0.000 1.152 121 D CA 0.589 54.625 54.000 0.060 0.000 0.666 121 D CB -1.465 39.386 40.800 0.085 0.000 1.037 121 D HN 0.039 nan 8.370 nan 0.000 0.423 122 V N 0.511 120.464 119.914 0.064 0.000 2.406 122 V HA 0.514 4.741 4.120 0.179 0.000 0.272 122 V C 0.637 176.753 176.094 0.035 0.000 1.043 122 V CA -0.452 61.894 62.300 0.076 0.000 0.915 122 V CB 1.915 33.816 31.823 0.130 0.000 0.988 122 V HN 0.174 nan 8.190 nan 0.000 0.466 123 V N 6.284 126.212 119.914 0.023 0.000 2.817 123 V HA 0.580 4.807 4.120 0.179 0.000 0.303 123 V C -0.990 175.104 176.094 0.000 0.000 1.151 123 V CA -0.305 61.989 62.300 -0.010 0.000 0.929 123 V CB 2.581 34.386 31.823 -0.030 0.000 1.030 123 V HN 0.560 nan 8.190 nan 0.000 0.427 124 V N 5.130 125.036 119.914 -0.014 0.000 2.435 124 V HA 0.507 4.735 4.120 0.179 0.000 0.290 124 V C 0.686 176.775 176.094 -0.008 0.000 1.030 124 V CA -0.282 62.019 62.300 0.002 0.000 0.881 124 V CB 1.782 33.608 31.823 0.005 0.000 0.983 124 V HN 1.027 nan 8.190 nan 0.000 0.445 125 S N 2.416 118.118 115.700 0.002 0.000 2.558 125 S HA -0.047 4.531 4.470 0.179 0.000 0.293 125 S C 1.238 175.836 174.600 -0.004 0.000 1.292 125 S CA 0.056 58.255 58.200 -0.002 0.000 1.063 125 S CB 0.300 63.504 63.200 0.007 0.000 0.831 125 S HN 0.978 nan 8.310 nan 0.000 0.499 126 D N 2.126 122.521 120.400 -0.009 0.000 2.310 126 D HA -0.096 4.652 4.640 0.179 0.000 0.212 126 D C 1.351 177.650 176.300 -0.003 0.000 0.965 126 D CA 1.237 55.231 54.000 -0.010 0.000 0.879 126 D CB -0.394 40.399 40.800 -0.012 0.000 0.921 126 D HN 0.605 nan 8.370 nan 0.000 0.510 127 E N -1.367 118.835 120.200 0.002 0.000 2.474 127 E HA 0.181 4.639 4.350 0.179 0.000 0.195 127 E C 0.972 177.579 176.600 0.011 0.000 1.039 127 E CA -0.093 56.311 56.400 0.006 0.000 0.881 127 E CB -0.886 28.818 29.700 0.007 0.000 0.970 127 E HN 0.471 nan 8.360 nan 0.000 0.486 128 C N 1.390 120.698 119.300 0.013 0.000 2.887 128 C HA 0.422 4.990 4.460 0.179 0.000 0.240 128 C C 1.306 176.312 174.990 0.026 0.000 1.872 128 C CA -0.258 58.773 59.018 0.022 0.000 1.626 128 C CB -1.097 26.659 27.740 0.026 0.000 3.115 128 C HN 0.422 nan 8.230 nan 0.000 0.488 129 R N -0.346 120.165 120.500 0.019 0.000 2.359 129 R HA 0.268 4.716 4.340 0.179 0.000 0.231 129 R C 1.626 177.943 176.300 0.028 0.000 0.913 129 R CA 0.635 56.745 56.100 0.017 0.000 1.075 129 R CB 0.425 30.724 30.300 -0.002 0.000 1.087 129 R HN 0.720 nan 8.270 nan 0.000 0.515 130 G N -0.008 108.814 108.800 0.036 0.000 3.502 130 G HA2 0.114 4.182 3.960 0.179 0.000 0.267 130 G HA3 0.114 4.182 3.960 0.179 0.000 0.267 130 G C 0.707 175.645 174.900 0.064 0.000 1.090 130 G CA -0.273 44.854 45.100 0.044 0.000 0.795 130 G HN 0.313 nan 8.290 nan 0.000 0.535 131 K N 0.171 120.617 120.400 0.077 0.000 2.387 131 K HA 0.153 4.581 4.320 0.179 0.000 0.203 131 K C 0.611 177.300 176.600 0.148 0.000 1.030 131 K CA -0.214 56.132 56.287 0.097 0.000 1.099 131 K CB 0.502 33.049 32.500 0.078 0.000 0.863 131 K HN 0.247 nan 8.250 nan 0.000 0.529 132 Q N 0.128 120.026 119.800 0.163 0.000 2.481 132 Q HA -0.210 4.238 4.340 0.179 0.000 0.258 132 Q C 0.774 176.956 176.000 0.304 0.000 0.961 132 Q CA 0.352 56.301 55.803 0.244 0.000 1.121 132 Q CB -2.090 26.858 28.738 0.349 0.000 1.503 132 Q HN 0.391 nan 8.270 nan 0.000 0.544 133 L N -1.321 120.028 121.223 0.211 0.000 2.156 133 L HA -0.071 4.376 4.340 0.179 0.000 0.208 133 L C 2.368 179.373 176.870 0.225 0.000 1.095 133 L CA 1.375 56.332 54.840 0.195 0.000 0.770 133 L CB -0.522 41.611 42.059 0.124 0.000 0.914 133 L HN 0.447 nan 8.230 nan 0.000 0.439 134 G N 0.521 109.458 108.800 0.228 0.000 2.433 134 G HA2 -0.239 3.829 3.960 0.179 0.000 0.216 134 G HA3 -0.239 3.829 3.960 0.179 0.000 0.216 134 G C 1.677 176.870 174.900 0.489 0.000 1.186 134 G CA 0.543 45.820 45.100 0.296 0.000 0.779 134 G HN 0.281 nan 8.290 nan 0.000 0.543 135 K N -0.327 120.403 120.400 0.549 0.000 2.063 135 K HA -0.048 4.379 4.320 0.179 0.000 0.208 135 K C 2.415 179.395 176.600 0.633 0.000 1.048 135 K CA 1.130 57.753 56.287 0.559 0.000 0.928 135 K CB -0.352 32.281 32.500 0.222 0.000 0.713 135 K HN 0.275 nan 8.250 nan 0.000 0.442 136 L N 1.554 123.174 121.223 0.661 0.000 2.012 136 L HA -0.171 4.277 4.340 0.179 0.000 0.210 136 L C 1.972 179.016 176.870 0.291 0.000 1.073 136 L CA 1.517 56.662 54.840 0.508 0.000 0.748 136 L CB -0.317 41.904 42.059 0.270 0.000 0.891 136 L HN 0.124 nan 8.230 nan 0.000 0.431 137 L N -1.498 119.849 121.223 0.208 0.000 2.017 137 L HA -0.221 4.226 4.340 0.179 0.000 0.208 137 L C 2.489 179.386 176.870 0.046 0.000 1.073 137 L CA 0.817 55.732 54.840 0.126 0.000 0.745 137 L CB -0.633 41.502 42.059 0.127 0.000 0.894 137 L HN 0.298 nan 8.230 nan 0.000 0.432 138 L N -0.745 120.422 121.223 -0.093 0.000 2.046 138 L HA -0.217 4.231 4.340 0.179 0.000 0.208 138 L C 2.780 179.406 176.870 -0.407 0.000 1.077 138 L CA 1.797 56.374 54.840 -0.438 0.000 0.747 138 L CB -1.038 40.316 42.059 -1.176 0.000 0.896 138 L HN 0.293 nan 8.230 nan 0.000 0.432 139 S N -1.090 114.493 115.700 -0.196 0.000 2.355 139 S HA -0.163 4.414 4.470 0.179 0.000 0.222 139 S C 1.943 176.690 174.600 0.246 0.000 1.031 139 S CA 1.934 60.241 58.200 0.179 0.000 0.993 139 S CB -0.032 63.466 63.200 0.497 0.000 0.859 139 S HN 0.497 nan 8.310 nan 0.000 0.453 140 T N 2.942 117.683 114.554 0.312 0.000 2.684 140 T HA -0.025 4.432 4.350 0.179 0.000 0.267 140 T C 1.752 176.511 174.700 0.099 0.000 1.036 140 T CA 1.544 63.785 62.100 0.236 0.000 1.148 140 T CB -0.426 68.522 68.868 0.134 0.000 0.863 140 T HN 0.323 nan 8.240 nan 0.000 0.436 141 L N 0.568 121.821 121.223 0.050 0.000 2.156 141 L HA -0.056 4.392 4.340 0.179 0.000 0.208 141 L C 2.894 179.750 176.870 -0.023 0.000 1.095 141 L CA 1.028 55.862 54.840 -0.010 0.000 0.770 141 L CB -0.988 41.071 42.059 -0.001 0.000 0.914 141 L HN 0.290 nan 8.230 nan 0.000 0.439 142 T N 0.393 114.957 114.554 0.016 0.000 2.777 142 T HA -0.113 4.344 4.350 0.179 0.000 0.266 142 T C 1.996 176.682 174.700 -0.022 0.000 1.040 142 T CA 1.122 63.233 62.100 0.019 0.000 1.141 142 T CB -0.158 68.750 68.868 0.067 0.000 0.868 142 T HN 0.182 nan 8.240 nan 0.000 0.444 143 L N 0.410 121.642 121.223 0.015 0.000 2.093 143 L HA -0.007 4.440 4.340 0.179 0.000 0.208 143 L C 2.422 179.274 176.870 -0.030 0.000 1.085 143 L CA 0.591 55.437 54.840 0.009 0.000 0.755 143 L CB -0.529 41.580 42.059 0.083 0.000 0.904 143 L HN 0.215 nan 8.230 nan 0.000 0.435 144 L N -0.583 120.609 121.223 -0.052 0.000 2.046 144 L HA -0.218 4.230 4.340 0.179 0.000 0.208 144 L C 2.717 179.469 176.870 -0.197 0.000 1.077 144 L CA 1.986 56.743 54.840 -0.139 0.000 0.747 144 L CB -0.682 41.250 42.059 -0.211 0.000 0.896 144 L HN 0.178 nan 8.230 nan 0.000 0.432 145 S N -0.806 114.788 115.700 -0.176 0.000 2.370 145 S HA -0.294 4.284 4.470 0.179 0.000 0.226 145 S C 2.221 176.741 174.600 -0.134 0.000 1.033 145 S CA 1.843 59.941 58.200 -0.171 0.000 1.011 145 S CB -0.362 62.765 63.200 -0.123 0.000 0.852 145 S HN 0.580 nan 8.310 nan 0.000 0.457 146 K N 0.779 121.113 120.400 -0.110 0.000 2.057 146 K HA -0.077 4.350 4.320 0.179 0.000 0.206 146 K C 2.358 178.908 176.600 -0.082 0.000 1.050 146 K CA 1.338 57.568 56.287 -0.096 0.000 0.935 146 K CB -0.255 32.192 32.500 -0.088 0.000 0.715 146 K HN 0.317 nan 8.250 nan 0.000 0.439 147 K N 0.749 121.101 120.400 -0.080 0.000 2.063 147 K HA -0.108 4.319 4.320 0.179 0.000 0.208 147 K C 1.624 178.179 176.600 -0.076 0.000 1.048 147 K CA 1.231 57.478 56.287 -0.066 0.000 0.928 147 K CB -0.043 32.421 32.500 -0.060 0.000 0.713 147 K HN 0.203 nan 8.250 nan 0.000 0.442 148 L N 1.056 122.211 121.223 -0.114 0.000 2.675 148 L HA 0.003 4.450 4.340 0.179 0.000 0.239 148 L C 0.208 177.029 176.870 -0.081 0.000 1.151 148 L CA -0.016 54.758 54.840 -0.110 0.000 0.905 148 L CB -0.678 41.272 42.059 -0.182 0.000 1.057 148 L HN 0.376 nan 8.230 nan 0.000 0.435 149 N N -0.882 117.776 118.700 -0.069 0.000 2.780 149 N HA -0.175 4.672 4.740 0.179 0.000 0.248 149 N C -0.204 175.278 175.510 -0.047 0.000 1.102 149 N CA 0.254 53.275 53.050 -0.048 0.000 0.697 149 N CB -1.515 36.958 38.487 -0.024 0.000 1.028 149 N HN 0.265 nan 8.380 nan 0.000 0.554 150 C N 0.356 119.614 119.300 -0.070 0.000 2.644 150 C HA 0.120 4.688 4.460 0.179 0.000 0.417 150 C C 1.993 176.970 174.990 -0.021 0.000 1.304 150 C CA -0.235 58.752 59.018 -0.053 0.000 2.035 150 C CB -0.584 27.107 27.740 -0.081 0.000 2.673 150 C HN 0.530 nan 8.230 nan 0.000 0.602 151 Y N 2.505 122.741 120.300 -0.108 0.000 2.263 151 Y HA 0.031 4.687 4.550 0.177 0.000 0.292 151 Y C 1.135 176.953 175.900 -0.137 0.000 1.130 151 Y CA 1.664 59.687 58.100 -0.128 0.000 1.179 151 Y CB 0.082 38.452 38.460 -0.151 0.000 0.998 151 Y HN 0.763 nan 8.280 nan 0.000 0.532 152 K N -0.578 119.833 120.400 0.018 0.000 2.578 152 K HA 0.470 4.897 4.320 0.179 0.000 0.287 152 K C -2.031 174.555 176.600 -0.023 0.000 1.010 152 K CA -0.987 55.267 56.287 -0.054 0.000 0.889 152 K CB 1.679 34.195 32.500 0.026 0.000 1.514 152 K HN 0.106 nan 8.250 nan 0.000 0.424 153 I N 1.288 121.840 120.570 -0.030 0.000 2.619 153 I HA 0.484 4.762 4.170 0.179 0.000 0.292 153 I C -1.471 174.729 176.117 0.138 0.000 1.100 153 I CA -0.205 61.116 61.300 0.034 0.000 1.043 153 I CB 2.447 40.462 38.000 0.026 0.000 1.239 153 I HN 0.979 nan 8.210 nan 0.000 0.420 154 T N 5.008 119.632 114.554 0.117 0.000 2.901 154 T HA 0.851 5.308 4.350 0.179 0.000 0.293 154 T C -0.889 173.785 174.700 -0.043 0.000 1.084 154 T CA -0.697 61.453 62.100 0.083 0.000 1.008 154 T CB 1.965 70.851 68.868 0.031 0.000 1.170 154 T HN 0.703 nan 8.240 nan 0.000 0.509 155 L N -1.806 119.309 121.223 -0.179 0.000 2.720 155 L HA 1.035 5.482 4.340 0.179 0.000 0.261 155 L C -1.081 175.551 176.870 -0.397 0.000 1.046 155 L CA -1.479 53.162 54.840 -0.331 0.000 0.886 155 L CB 1.144 42.873 42.059 -0.550 0.000 1.493 155 L HN 1.118 nan 8.230 nan 0.000 0.407 156 A N -0.098 122.445 122.820 -0.462 0.000 2.365 156 A HA 0.987 5.415 4.320 0.179 0.000 0.318 156 A C -0.401 176.956 177.584 -0.378 0.000 1.091 156 A CA 0.000 51.721 52.037 -0.527 0.000 0.763 156 A CB 1.233 19.653 19.000 -0.967 0.000 1.248 156 A HN 1.827 nan 8.150 nan 0.000 0.442 157 C N 0.820 119.966 119.300 -0.258 0.000 3.239 157 C HA 0.765 5.333 4.460 0.179 0.000 0.317 157 C C -0.536 174.442 174.990 -0.020 0.000 1.310 157 C CA -1.016 57.947 59.018 -0.092 0.000 1.371 157 C CB -0.284 27.463 27.740 0.011 0.000 1.714 157 C HN 0.916 nan 8.230 nan 0.000 0.473 158 L N 1.912 123.153 121.223 0.031 0.000 2.464 158 L HA 0.298 4.745 4.340 0.179 0.000 0.264 158 L C -1.169 175.732 176.870 0.052 0.000 1.199 158 L CA -1.187 53.675 54.840 0.037 0.000 0.818 158 L CB 0.765 42.845 42.059 0.036 0.000 1.102 158 L HN 0.541 nan 8.230 nan 0.000 0.473 159 P HA -0.226 nan 4.420 nan 0.000 0.216 159 P C 1.148 178.479 177.300 0.053 0.000 1.150 159 P CA 1.010 64.138 63.100 0.046 0.000 0.843 159 P CB -0.013 31.707 31.700 0.034 0.000 0.787 160 Q N -1.140 118.686 119.800 0.044 0.000 2.437 160 Q HA -0.104 4.343 4.340 0.179 0.000 0.210 160 Q C 0.667 176.697 176.000 0.050 0.000 0.972 160 Q CA 1.345 57.170 55.803 0.036 0.000 0.903 160 Q CB -0.817 27.933 28.738 0.019 0.000 0.967 160 Q HN 0.299 nan 8.270 nan 0.000 0.486 161 N N 0.153 118.906 118.700 0.087 0.000 2.184 161 N HA 0.088 4.936 4.740 0.179 0.000 0.206 161 N C 1.476 177.135 175.510 0.247 0.000 1.151 161 N CA 0.121 53.249 53.050 0.130 0.000 0.878 161 N CB 0.687 39.257 38.487 0.139 0.000 1.014 161 N HN -0.003 nan 8.380 nan 0.000 0.512 162 V N 0.938 120.970 119.914 0.197 0.000 2.282 162 V HA -0.214 4.013 4.120 0.179 0.000 0.249 162 V C 2.502 178.700 176.094 0.173 0.000 1.057 162 V CA 2.361 64.782 62.300 0.202 0.000 1.032 162 V CB -1.098 30.793 31.823 0.112 0.000 0.645 162 V HN 0.329 nan 8.190 nan 0.000 0.447 163 G N -0.958 107.905 108.800 0.105 0.000 2.469 163 G HA2 -0.358 3.709 3.960 0.179 0.000 0.219 163 G HA3 -0.358 3.709 3.960 0.179 0.000 0.219 163 G C 1.538 176.451 174.900 0.020 0.000 1.150 163 G CA 1.185 46.314 45.100 0.048 0.000 0.763 163 G HN 0.512 nan 8.290 nan 0.000 0.561 164 F N 0.587 120.469 119.950 -0.112 0.000 2.095 164 F HA -0.078 4.556 4.527 0.177 0.000 0.298 164 F C 2.407 178.092 175.800 -0.191 0.000 1.104 164 F CA 1.325 59.192 58.000 -0.222 0.000 1.232 164 F CB -0.243 38.550 39.000 -0.344 0.000 0.987 164 F HN 0.188 nan 8.300 nan 0.000 0.475 165 Y N 0.564 120.914 120.300 0.084 0.000 2.439 165 Y HA -0.031 4.628 4.550 0.181 0.000 0.292 165 Y C 2.226 178.191 175.900 0.109 0.000 1.130 165 Y CA 1.053 59.220 58.100 0.112 0.000 1.254 165 Y CB -0.720 37.766 38.460 0.043 0.000 1.000 165 Y HN 0.031 nan 8.280 nan 0.000 0.554 166 K N 0.437 120.901 120.400 0.106 0.000 2.280 166 K HA -0.173 4.254 4.320 0.179 0.000 0.202 166 K C 1.689 178.193 176.600 -0.160 0.000 1.047 166 K CA 1.167 57.469 56.287 0.026 0.000 0.942 166 K CB -0.131 32.367 32.500 -0.004 0.000 0.739 166 K HN 0.336 nan 8.250 nan 0.000 0.457 167 K N -0.059 120.060 120.400 -0.468 0.000 2.280 167 K HA -0.104 4.324 4.320 0.179 0.000 0.202 167 K C 0.909 177.058 176.600 -0.752 0.000 1.047 167 K CA 1.063 56.894 56.287 -0.760 0.000 0.942 167 K CB 0.017 31.797 32.500 -1.200 0.000 0.739 167 K HN 0.130 nan 8.250 nan 0.000 0.457 168 F N -0.705 119.220 119.950 -0.042 0.000 2.639 168 F HA 0.302 4.939 4.527 0.183 0.000 0.302 168 F C 1.229 176.979 175.800 -0.083 0.000 1.097 168 F CA -0.125 57.875 58.000 -0.000 0.000 1.294 168 F CB 0.773 39.869 39.000 0.161 0.000 1.027 168 F HN 0.075 nan 8.300 nan 0.000 0.550 169 G N -0.689 108.118 108.800 0.011 0.000 2.159 169 G HA2 -0.291 3.777 3.960 0.179 0.000 0.227 169 G HA3 -0.291 3.777 3.960 0.179 0.000 0.227 169 G C -0.106 174.718 174.900 -0.127 0.000 0.986 169 G CA -0.622 44.419 45.100 -0.099 0.000 0.651 169 G HN 0.314 nan 8.290 nan 0.000 0.523 170 Y N 1.790 122.119 120.300 0.049 0.000 2.309 170 Y HA 0.514 5.169 4.550 0.176 0.000 0.327 170 Y C 1.295 177.208 175.900 0.022 0.000 1.172 170 Y CA 0.624 58.750 58.100 0.042 0.000 1.280 170 Y CB 1.276 39.790 38.460 0.090 0.000 1.234 170 Y HN 0.289 nan 8.280 nan 0.000 0.512 171 T N -1.516 113.130 114.554 0.153 0.000 2.916 171 T HA 0.583 5.041 4.350 0.179 0.000 0.292 171 T C -0.829 173.922 174.700 0.084 0.000 1.055 171 T CA -1.103 61.052 62.100 0.092 0.000 1.009 171 T CB 1.123 70.014 68.868 0.038 0.000 1.118 171 T HN 0.311 nan 8.240 nan 0.000 0.497 172 V N 2.754 122.704 119.914 0.061 0.000 2.493 172 V HA 0.264 4.492 4.120 0.179 0.000 0.292 172 V C 1.152 177.268 176.094 0.036 0.000 1.016 172 V CA -0.192 62.133 62.300 0.043 0.000 1.097 172 V CB 0.554 32.399 31.823 0.037 0.000 0.947 172 V HN 1.102 nan 8.190 nan 0.000 0.479 173 S N 3.611 119.331 115.700 0.034 0.000 2.603 173 S HA 0.068 4.646 4.470 0.179 0.000 0.268 173 S C 1.299 175.920 174.600 0.035 0.000 1.317 173 S CA -0.013 58.209 58.200 0.035 0.000 1.012 173 S CB 1.415 64.638 63.200 0.039 0.000 0.926 173 S HN 0.751 nan 8.310 nan 0.000 0.539 174 E N 1.399 121.620 120.200 0.035 0.000 2.274 174 E HA 0.017 4.475 4.350 0.179 0.000 0.194 174 E C 0.232 176.855 176.600 0.039 0.000 0.996 174 E CA 0.651 57.071 56.400 0.033 0.000 0.840 174 E CB -0.301 29.418 29.700 0.031 0.000 0.772 174 E HN 0.778 nan 8.360 nan 0.000 0.491 175 E N 1.355 121.582 120.200 0.046 0.000 2.373 175 E HA 0.150 4.607 4.350 0.179 0.000 0.267 175 E C -0.205 176.434 176.600 0.066 0.000 1.032 175 E CA -0.341 56.091 56.400 0.054 0.000 0.889 175 E CB 0.400 30.137 29.700 0.061 0.000 0.984 175 E HN 0.167 nan 8.360 nan 0.000 0.425 176 N N 1.685 120.425 118.700 0.067 0.000 2.530 176 N HA 0.056 4.904 4.740 0.179 0.000 0.277 176 N C -1.077 174.513 175.510 0.133 0.000 1.168 176 N CA -0.156 52.945 53.050 0.085 0.000 0.979 176 N CB 0.581 39.100 38.487 0.053 0.000 1.141 176 N HN 0.403 nan 8.380 nan 0.000 0.459 177 Y N 2.093 122.392 120.300 -0.001 0.000 2.350 177 Y HA 0.345 5.000 4.550 0.175 0.000 0.340 177 Y C -0.328 175.566 175.900 -0.010 0.000 1.006 177 Y CA -0.342 57.755 58.100 -0.006 0.000 1.166 177 Y CB 0.448 38.901 38.460 -0.011 0.000 1.168 177 Y HN 0.361 nan 8.280 nan 0.000 0.502 178 M N 6.087 125.501 119.600 -0.309 0.000 2.528 178 M HA 0.493 5.081 4.480 0.179 0.000 0.321 178 M C -1.296 174.738 176.300 -0.443 0.000 1.153 178 M CA -0.760 54.364 55.300 -0.292 0.000 0.951 178 M CB 2.026 34.540 32.600 -0.144 0.000 1.705 178 M HN 0.755 nan 8.290 nan 0.000 0.451 179 C N 1.899 121.002 119.300 -0.329 0.000 2.985 179 C HA 0.717 5.284 4.460 0.179 0.000 0.314 179 C C -1.268 173.578 174.990 -0.241 0.000 1.215 179 C CA -0.552 58.276 59.018 -0.318 0.000 1.414 179 C CB 2.283 29.829 27.740 -0.323 0.000 1.842 179 C HN 1.048 nan 8.230 nan 0.000 0.477 180 R N 3.851 124.178 120.500 -0.289 0.000 2.473 180 R HA 0.497 4.944 4.340 0.179 0.000 0.303 180 R C -0.878 175.117 176.300 -0.509 0.000 1.002 180 R CA -0.462 55.423 56.100 -0.357 0.000 0.884 180 R CB 0.967 31.033 30.300 -0.389 0.000 1.173 180 R HN 0.889 nan 8.270 nan 0.000 0.464 181 R N 4.431 124.725 120.500 -0.343 0.000 2.254 181 R HA 0.211 4.658 4.340 0.179 0.000 0.318 181 R C -0.976 175.173 176.300 -0.253 0.000 1.031 181 R CA -0.370 55.565 56.100 -0.276 0.000 0.905 181 R CB 0.503 30.736 30.300 -0.111 0.000 1.050 181 R HN 0.363 nan 8.270 nan 0.000 0.456 182 F N 4.506 124.457 119.950 0.002 0.000 2.466 182 F HA 0.125 4.757 4.527 0.174 0.000 0.363 182 F C 1.428 177.230 175.800 0.004 0.000 1.109 182 F CA 0.011 58.012 58.000 0.002 0.000 1.161 182 F CB 0.796 39.799 39.000 0.004 0.000 1.117 182 F HN 0.477 nan 8.300 nan 0.000 0.539 183 L N 2.025 123.346 121.223 0.163 0.000 2.477 183 L HA 0.348 4.796 4.340 0.179 0.000 0.220 183 L C 1.238 178.162 176.870 0.090 0.000 1.106 183 L CA 1.311 56.208 54.840 0.095 0.000 0.851 183 L CB -1.778 40.314 42.059 0.055 0.000 0.994 183 L HN 0.538 nan 8.230 nan 0.000 0.462 184 K N 0.000 120.468 120.400 0.114 0.000 2.780 184 K HA 0.000 4.428 4.320 0.179 0.000 0.191 184 K CA 0.000 56.327 56.287 0.067 0.000 0.838 184 K CB 0.000 32.534 32.500 0.057 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543