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 2aw7_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARYLGPKLKL SRREGTDLFL KSGVRAIDTK CKIEQAPGQH GARKPRLSDY DATA SEQUENCE GVQLREKQKV RRIYGVLERQ FRNYYKEAAR LKGNTGENLL ALLEGRLDNV DATA SEQUENCE VYRMGFGATR AEARQLVSHK AIMVNGRVVN IASYQVSPND VVSIREKAKK DATA SEQUENCE QSRVKAALEL AEQREKPTWL EVDAGKMEGT FKRKPERSDL SADINEHLIV DATA SEQUENCE ELYSK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.642 177.584 0.096 0.000 1.274 1 A CA 0.000 52.085 52.037 0.081 0.000 0.836 1 A CB 0.000 19.053 19.000 0.088 0.000 0.831 2 R N -1.051 119.514 120.500 0.108 0.000 2.566 2 R HA 0.264 4.604 4.340 0.000 0.000 0.388 2 R C 0.188 176.618 176.300 0.216 0.000 0.989 2 R CA 0.529 56.704 56.100 0.126 0.000 1.164 2 R CB 0.272 30.624 30.300 0.088 0.000 1.459 2 R HN 1.353 nan 8.270 nan 0.000 0.553 3 Y N 1.203 121.523 120.300 0.033 0.000 2.768 3 Y HA -0.457 4.093 4.550 0.000 0.000 0.480 3 Y C 0.840 176.755 175.900 0.025 0.000 1.271 3 Y CA 2.177 60.295 58.100 0.031 0.000 2.593 3 Y CB -1.193 37.285 38.460 0.030 0.000 0.968 3 Y HN 0.074 nan 8.280 nan 0.000 0.531 4 L N -1.453 119.722 121.223 -0.079 0.000 4.914 4 L HA -0.305 4.035 4.340 0.000 0.000 0.443 4 L C 1.034 177.684 176.870 -0.366 0.000 1.095 4 L CA 1.076 55.815 54.840 -0.168 0.000 0.975 4 L CB -2.178 39.816 42.059 -0.108 0.000 1.914 4 L HN 0.866 nan 8.230 nan 0.000 0.837 5 G N -0.064 108.179 108.800 -0.929 0.000 2.537 5 G HA2 0.591 4.551 3.960 0.000 0.000 0.297 5 G HA3 0.591 4.551 3.960 0.000 0.000 0.297 5 G C -2.297 172.357 174.900 -0.411 0.000 1.310 5 G CA -0.677 43.874 45.100 -0.915 0.000 1.027 5 G HN 0.049 nan 8.290 nan 0.000 0.505 6 P HA 0.118 nan 4.420 nan 0.000 0.263 6 P C 0.282 177.735 177.300 0.255 0.000 1.247 6 P CA 0.087 63.229 63.100 0.069 0.000 0.876 6 P CB 0.968 32.701 31.700 0.056 0.000 0.928 7 K N 2.699 123.234 120.400 0.224 0.000 2.020 7 K HA -0.144 4.176 4.320 0.000 0.000 0.212 7 K C 2.034 178.713 176.600 0.132 0.000 1.050 7 K CA 1.086 57.503 56.287 0.217 0.000 0.929 7 K CB -0.406 32.175 32.500 0.135 0.000 0.714 7 K HN 0.321 nan 8.250 nan 0.000 0.443 8 L N 1.701 122.982 121.223 0.096 0.000 2.051 8 L HA -0.262 4.078 4.340 0.000 0.000 0.214 8 L C 2.430 179.340 176.870 0.066 0.000 1.076 8 L CA 1.834 56.715 54.840 0.069 0.000 0.758 8 L CB -0.806 41.286 42.059 0.054 0.000 0.890 8 L HN 0.297 nan 8.230 nan 0.000 0.433 9 K N 0.005 120.456 120.400 0.085 0.000 2.160 9 K HA -0.204 4.116 4.320 0.000 0.000 0.206 9 K C 2.133 178.764 176.600 0.052 0.000 1.047 9 K CA 1.151 57.483 56.287 0.075 0.000 0.930 9 K CB -0.045 32.517 32.500 0.105 0.000 0.720 9 K HN 0.302 nan 8.250 nan 0.000 0.450 10 L N 0.221 121.468 121.223 0.039 0.000 2.131 10 L HA -0.178 4.162 4.340 0.000 0.000 0.210 10 L C 2.397 179.263 176.870 -0.006 0.000 1.092 10 L CA 1.119 55.945 54.840 -0.023 0.000 0.759 10 L CB -0.502 41.503 42.059 -0.089 0.000 0.903 10 L HN 0.195 nan 8.230 nan 0.000 0.435 11 S N -0.320 115.390 115.700 0.017 0.000 2.345 11 S HA -0.111 4.359 4.470 0.000 0.000 0.220 11 S C 2.047 176.658 174.600 0.019 0.000 1.031 11 S CA 0.945 59.159 58.200 0.023 0.000 0.996 11 S CB -0.149 63.075 63.200 0.039 0.000 0.882 11 S HN 0.358 nan 8.310 nan 0.000 0.445 12 R N 0.931 121.445 120.500 0.024 0.000 2.112 12 R HA -0.065 4.275 4.340 0.000 0.000 0.242 12 R C 1.598 177.906 176.300 0.014 0.000 1.137 12 R CA 1.265 57.378 56.100 0.022 0.000 0.944 12 R CB -0.342 29.974 30.300 0.027 0.000 0.857 12 R HN 0.078 nan 8.270 nan 0.000 0.435 13 R N 1.057 121.563 120.500 0.010 0.000 4.624 13 R HA -0.050 4.290 4.340 0.000 0.000 0.214 13 R C -0.032 176.260 176.300 -0.013 0.000 2.026 13 R CA 0.746 56.846 56.100 0.000 0.000 1.676 13 R CB -0.205 30.095 30.300 0.000 0.000 1.291 13 R HN 0.188 nan 8.270 nan 0.000 0.739 14 E N -2.192 118.003 120.200 -0.009 0.000 1.833 14 E HA 0.147 4.497 4.350 0.000 0.000 0.220 14 E C 0.734 177.329 176.600 -0.008 0.000 1.055 14 E CA 0.926 57.316 56.400 -0.016 0.000 1.368 14 E CB -0.034 29.655 29.700 -0.018 0.000 4.088 14 E HN 0.178 nan 8.360 nan 0.000 0.925 15 G N 0.505 109.306 108.800 0.003 0.000 2.175 15 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 15 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 15 G C 0.499 175.408 174.900 0.015 0.000 0.982 15 G CA 0.731 45.836 45.100 0.008 0.000 0.641 15 G HN 0.515 nan 8.290 nan 0.000 0.527 16 T N -1.962 112.601 114.554 0.014 0.000 2.937 16 T HA 0.621 4.971 4.350 0.000 0.000 0.283 16 T C 0.613 175.340 174.700 0.046 0.000 1.012 16 T CA 0.303 62.417 62.100 0.024 0.000 0.997 16 T CB 2.063 70.934 68.868 0.004 0.000 1.136 16 T HN -0.013 nan 8.240 nan 0.000 0.551 17 D N -0.902 119.545 120.400 0.079 0.000 2.305 17 D HA 0.012 4.652 4.640 0.000 0.000 0.206 17 D C 1.305 177.692 176.300 0.145 0.000 0.974 17 D CA 0.076 54.154 54.000 0.129 0.000 0.871 17 D CB -0.274 40.652 40.800 0.210 0.000 0.947 17 D HN 0.347 nan 8.370 nan 0.000 0.516 18 L N -0.157 121.123 121.223 0.094 0.000 4.491 18 L HA -0.278 4.062 4.340 0.000 0.000 0.433 18 L C 0.485 177.463 176.870 0.180 0.000 1.135 18 L CA 1.265 56.141 54.840 0.061 0.000 0.971 18 L CB -2.625 39.459 42.059 0.041 0.000 1.949 18 L HN 0.441 nan 8.230 nan 0.000 0.953 19 F N -2.288 117.670 119.950 0.014 0.000 3.079 19 F HA -0.326 4.201 4.527 -0.000 0.000 0.285 19 F C 1.144 176.928 175.800 -0.027 0.000 0.819 19 F CA -0.032 57.979 58.000 0.020 0.000 1.067 19 F CB -0.842 38.186 39.000 0.046 0.000 1.263 19 F HN 0.145 nan 8.300 nan 0.000 0.458 20 L N 1.234 122.542 121.223 0.143 0.000 2.371 20 L HA 0.179 4.519 4.340 0.000 0.000 0.272 20 L C 1.481 178.382 176.870 0.051 0.000 1.124 20 L CA -0.433 54.442 54.840 0.058 0.000 0.816 20 L CB 1.100 43.190 42.059 0.051 0.000 1.129 20 L HN 0.108 nan 8.230 nan 0.000 0.448 21 K N 1.478 121.895 120.400 0.029 0.000 3.274 21 K HA -0.195 4.125 4.320 0.000 0.000 0.300 21 K C 0.444 177.053 176.600 0.015 0.000 1.230 21 K CA 0.788 57.090 56.287 0.025 0.000 0.884 21 K CB -0.943 31.577 32.500 0.033 0.000 1.242 21 K HN 0.710 nan 8.250 nan 0.000 0.467 22 S N 0.237 115.943 115.700 0.010 0.000 3.007 22 S HA 0.238 4.708 4.470 0.000 0.000 0.312 22 S C 0.587 175.163 174.600 -0.040 0.000 1.068 22 S CA 0.633 58.811 58.200 -0.037 0.000 1.597 22 S CB -0.410 62.736 63.200 -0.090 0.000 1.495 22 S HN 0.488 nan 8.310 nan 0.000 0.612 23 G N 2.522 111.303 108.800 -0.032 0.000 2.971 23 G HA2 0.597 4.557 3.960 0.000 0.000 0.235 23 G HA3 0.597 4.557 3.960 0.000 0.000 0.235 23 G C 0.735 175.611 174.900 -0.039 0.000 1.351 23 G CA -0.221 44.862 45.100 -0.027 0.000 1.039 23 G HN 0.712 nan 8.290 nan 0.000 0.563 24 V N -0.452 119.444 119.914 -0.029 0.000 2.436 24 V HA 0.197 4.317 4.120 0.000 0.000 0.130 24 V C 1.308 177.389 176.094 -0.022 0.000 0.873 24 V CA 0.710 62.992 62.300 -0.030 0.000 1.409 24 V CB -1.054 30.755 31.823 -0.022 0.000 0.866 24 V HN 0.866 nan 8.190 nan 0.000 0.406 25 R N 1.644 122.136 120.500 -0.015 0.000 2.976 25 R HA 0.300 4.640 4.340 0.000 0.000 0.354 25 R C 0.112 176.409 176.300 -0.005 0.000 0.794 25 R CA 0.787 56.881 56.100 -0.009 0.000 1.085 25 R CB -0.689 29.607 30.300 -0.006 0.000 0.896 25 R HN 0.939 nan 8.270 nan 0.000 0.393 26 A N 3.607 126.425 122.820 -0.004 0.000 1.634 26 A HA 0.223 4.543 4.320 0.000 0.000 0.133 26 A C 0.506 178.095 177.584 0.009 0.000 1.478 26 A CA 0.120 52.159 52.037 0.003 0.000 2.214 26 A CB 0.004 19.005 19.000 0.001 0.000 2.224 26 A HN 0.636 nan 8.150 nan 0.000 1.292 27 I N 0.691 121.267 120.570 0.011 0.000 5.935 27 I HA -0.319 3.851 4.170 0.000 0.000 0.128 27 I C 0.316 176.450 176.117 0.029 0.000 1.817 27 I CA 1.098 62.410 61.300 0.020 0.000 2.060 27 I CB -1.947 36.062 38.000 0.016 0.000 3.409 27 I HN 0.602 nan 8.210 nan 0.000 0.176 28 D N -0.860 119.559 120.400 0.031 0.000 2.808 28 D HA -0.214 4.426 4.640 0.000 0.000 0.195 28 D C 0.986 177.303 176.300 0.027 0.000 1.057 28 D CA 2.045 56.066 54.000 0.035 0.000 1.026 28 D CB -0.582 40.244 40.800 0.044 0.000 1.115 28 D HN 0.866 nan 8.370 nan 0.000 0.421 29 T N -2.574 111.993 114.554 0.022 0.000 2.667 29 T HA 0.351 4.701 4.350 0.000 0.000 0.305 29 T C 0.890 175.599 174.700 0.016 0.000 1.022 29 T CA 0.540 62.651 62.100 0.018 0.000 0.995 29 T CB 0.706 69.583 68.868 0.015 0.000 1.026 29 T HN 0.130 nan 8.240 nan 0.000 0.527 30 K N -1.592 118.816 120.400 0.014 0.000 3.130 30 K HA -0.137 4.183 4.320 0.000 0.000 0.282 30 K C 0.122 176.731 176.600 0.015 0.000 1.145 30 K CA 1.076 57.371 56.287 0.012 0.000 0.831 30 K CB -2.379 30.127 32.500 0.010 0.000 1.226 30 K HN 0.719 nan 8.250 nan 0.000 0.478 31 C N -1.119 118.192 119.300 0.017 0.000 3.823 31 C HA 0.267 4.727 4.460 0.000 0.000 0.312 31 C C 0.332 175.335 174.990 0.021 0.000 2.628 31 C CA -0.483 58.547 59.018 0.020 0.000 1.581 31 C CB 0.208 27.962 27.740 0.025 0.000 3.295 31 C HN 0.512 nan 8.230 nan 0.000 0.382 32 K N 1.781 122.193 120.400 0.018 0.000 3.012 32 K HA -0.249 4.071 4.320 0.000 0.000 0.259 32 K C 0.025 176.638 176.600 0.021 0.000 0.989 32 K CA 0.154 56.452 56.287 0.018 0.000 0.728 32 K CB -1.709 30.801 32.500 0.018 0.000 1.260 32 K HN 0.829 nan 8.250 nan 0.000 0.480 33 I N 1.149 121.733 120.570 0.023 0.000 3.087 33 I HA -0.149 4.021 4.170 0.000 0.000 0.318 33 I C 0.813 176.944 176.117 0.023 0.000 1.209 33 I CA 0.944 62.259 61.300 0.025 0.000 1.460 33 I CB 0.202 38.219 38.000 0.027 0.000 1.306 33 I HN 0.680 nan 8.210 nan 0.000 0.560 34 E N 6.115 126.328 120.200 0.023 0.000 1.822 34 E HA -0.301 4.049 4.350 0.000 0.000 0.168 34 E C -0.197 176.414 176.600 0.018 0.000 1.351 34 E CA 1.238 57.649 56.400 0.019 0.000 0.547 34 E CB -0.285 29.425 29.700 0.017 0.000 1.036 34 E HN 0.842 nan 8.360 nan 0.000 0.280 35 Q N -0.596 119.215 119.800 0.019 0.000 1.784 35 Q HA 0.246 4.586 4.340 0.000 0.000 0.191 35 Q C -0.452 175.561 176.000 0.023 0.000 0.694 35 Q CA 0.525 56.339 55.803 0.019 0.000 0.794 35 Q CB 1.197 29.946 28.738 0.018 0.000 1.209 35 Q HN 0.376 nan 8.270 nan 0.000 0.406 36 A N 1.136 123.971 122.820 0.025 0.000 2.913 36 A HA 0.392 4.712 4.320 0.000 0.000 0.284 36 A C -2.632 174.970 177.584 0.030 0.000 1.273 36 A CA -0.653 51.402 52.037 0.030 0.000 0.899 36 A CB 0.420 19.436 19.000 0.026 0.000 1.444 36 A HN -0.103 nan 8.150 nan 0.000 0.586 37 P HA 0.239 nan 4.420 nan 0.000 0.269 37 P C 0.777 178.100 177.300 0.037 0.000 1.376 37 P CA 1.714 64.833 63.100 0.032 0.000 0.775 37 P CB 0.070 31.786 31.700 0.026 0.000 1.345 38 G N -0.114 108.707 108.800 0.036 0.000 2.356 38 G HA2 0.055 4.015 3.960 0.000 0.000 0.300 38 G HA3 0.055 4.015 3.960 0.000 0.000 0.300 38 G C -0.022 174.887 174.900 0.014 0.000 1.331 38 G CA -0.266 44.852 45.100 0.029 0.000 0.905 38 G HN -0.001 nan 8.290 nan 0.000 0.587 39 Q N -1.075 118.705 119.800 -0.033 0.000 2.443 39 Q HA -0.046 4.294 4.340 0.000 0.000 0.213 39 Q C 1.048 176.960 176.000 -0.146 0.000 0.982 39 Q CA 2.573 58.308 55.803 -0.113 0.000 0.894 39 Q CB -0.103 28.522 28.738 -0.188 0.000 0.947 39 Q HN 0.591 nan 8.270 nan 0.000 0.480 40 H N -1.990 117.086 119.070 0.010 0.000 3.398 40 H HA 0.337 4.893 4.556 0.000 0.000 0.260 40 H C 1.394 176.727 175.328 0.007 0.000 1.189 40 H CA 0.347 56.400 56.048 0.008 0.000 1.145 40 H CB 0.511 30.277 29.762 0.008 0.000 1.599 40 H HN 0.378 nan 8.280 nan 0.000 0.615 41 G N 0.673 109.544 108.800 0.119 0.000 2.499 41 G HA2 -0.263 3.697 3.960 0.000 0.000 0.221 41 G HA3 -0.263 3.697 3.960 0.000 0.000 0.221 41 G C 1.676 176.610 174.900 0.056 0.000 1.109 41 G CA 0.977 46.119 45.100 0.070 0.000 0.749 41 G HN 0.406 nan 8.290 nan 0.000 0.568 42 A N -0.066 122.795 122.820 0.068 0.000 2.119 42 A HA 0.208 4.528 4.320 0.000 0.000 0.216 42 A C 1.651 179.258 177.584 0.037 0.000 1.152 42 A CA 0.142 52.209 52.037 0.049 0.000 0.708 42 A CB -0.051 18.980 19.000 0.052 0.000 0.805 42 A HN 0.207 nan 8.150 nan 0.000 0.460 43 R N 0.658 121.181 120.500 0.039 0.000 2.774 43 R HA 0.101 4.441 4.340 0.000 0.000 0.269 43 R C 0.368 176.662 176.300 -0.011 0.000 1.068 43 R CA -0.248 55.848 56.100 -0.007 0.000 1.180 43 R CB 0.144 30.402 30.300 -0.070 0.000 1.077 43 R HN 0.228 nan 8.270 nan 0.000 0.513 44 K N 3.866 124.253 120.400 -0.023 0.000 2.310 44 K HA 0.156 4.476 4.320 0.000 0.000 0.290 44 K C -1.996 174.591 176.600 -0.021 0.000 1.077 44 K CA -1.236 55.041 56.287 -0.018 0.000 0.922 44 K CB 0.399 32.888 32.500 -0.018 0.000 1.057 44 K HN 0.356 nan 8.250 nan 0.000 0.479 45 P HA 0.189 nan 4.420 nan 0.000 0.287 45 P C 0.314 177.605 177.300 -0.016 0.000 1.307 45 P CA -0.529 62.561 63.100 -0.016 0.000 0.777 45 P CB 1.380 33.072 31.700 -0.015 0.000 0.883 46 R N 3.288 123.779 120.500 -0.015 0.000 2.096 46 R HA -0.041 4.299 4.340 0.000 0.000 0.229 46 R C 0.725 177.018 176.300 -0.012 0.000 1.134 46 R CA 0.651 56.744 56.100 -0.011 0.000 0.917 46 R CB -1.175 29.120 30.300 -0.007 0.000 0.832 46 R HN 0.581 nan 8.270 nan 0.000 0.430 47 L N 1.837 123.052 121.223 -0.013 0.000 3.244 47 L HA -0.204 4.136 4.340 0.000 0.000 0.589 47 L C -0.996 175.863 176.870 -0.018 0.000 1.005 47 L CA 0.749 55.574 54.840 -0.024 0.000 1.258 47 L CB -0.991 41.044 42.059 -0.039 0.000 1.311 47 L HN 0.343 nan 8.230 nan 0.000 0.677 48 S N 2.033 117.731 115.700 -0.003 0.000 2.566 48 S HA 0.631 5.101 4.470 0.000 0.000 0.298 48 S C 0.551 175.162 174.600 0.019 0.000 1.083 48 S CA 0.092 58.296 58.200 0.007 0.000 0.978 48 S CB 1.682 64.893 63.200 0.018 0.000 1.073 48 S HN 0.804 nan 8.310 nan 0.000 0.491 49 D N 2.124 122.533 120.400 0.015 0.000 3.643 49 D HA -0.438 4.202 4.640 0.000 0.000 0.495 49 D C 1.155 177.471 176.300 0.027 0.000 0.524 49 D CA 2.539 56.555 54.000 0.027 0.000 1.287 49 D CB -1.128 39.701 40.800 0.048 0.000 0.324 49 D HN 0.623 nan 8.370 nan 0.000 0.229 50 Y N 2.075 122.349 120.300 -0.044 0.000 2.002 50 Y HA -0.245 4.305 4.550 0.000 0.000 0.268 50 Y C 2.808 178.666 175.900 -0.069 0.000 1.177 50 Y CA 3.314 61.378 58.100 -0.060 0.000 1.111 50 Y CB -1.087 37.340 38.460 -0.054 0.000 0.952 50 Y HN 0.327 nan 8.280 nan 0.000 0.491 51 G N -0.094 108.517 108.800 -0.316 0.000 2.547 51 G HA2 -0.334 3.626 3.960 0.000 0.000 0.221 51 G HA3 -0.334 3.626 3.960 0.000 0.000 0.221 51 G C 1.741 176.440 174.900 -0.335 0.000 1.140 51 G CA 2.253 47.116 45.100 -0.394 0.000 0.760 51 G HN 0.459 nan 8.290 nan 0.000 0.583 52 V N 0.469 120.258 119.914 -0.209 0.000 2.287 52 V HA -0.295 3.825 4.120 0.000 0.000 0.248 52 V C 2.884 178.847 176.094 -0.219 0.000 1.053 52 V CA 2.451 64.651 62.300 -0.165 0.000 1.027 52 V CB -0.780 30.985 31.823 -0.097 0.000 0.646 52 V HN 0.481 nan 8.190 nan 0.000 0.447 53 Q N -0.656 118.992 119.800 -0.254 0.000 2.084 53 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 53 Q C 2.353 178.136 176.000 -0.362 0.000 0.978 53 Q CA 1.425 57.064 55.803 -0.273 0.000 0.844 53 Q CB -0.263 28.348 28.738 -0.212 0.000 0.898 53 Q HN 0.492 nan 8.270 nan 0.000 0.426 54 L N 0.431 121.340 121.223 -0.524 0.000 2.156 54 L HA -0.071 4.269 4.340 0.000 0.000 0.208 54 L C 1.783 178.457 176.870 -0.328 0.000 1.095 54 L CA 1.504 56.038 54.840 -0.509 0.000 0.770 54 L CB -0.120 41.449 42.059 -0.817 0.000 0.914 54 L HN 0.104 nan 8.230 nan 0.000 0.439 55 R N -0.040 120.290 120.500 -0.283 0.000 2.246 55 R HA -0.062 4.278 4.340 0.000 0.000 0.199 55 R C 1.865 178.072 176.300 -0.154 0.000 0.984 55 R CA 0.622 56.611 56.100 -0.185 0.000 1.015 55 R CB -0.046 30.163 30.300 -0.152 0.000 0.930 55 R HN 0.383 nan 8.270 nan 0.000 0.475 56 E N 0.265 120.357 120.200 -0.180 0.000 2.140 56 E HA -0.051 4.299 4.350 0.000 0.000 0.191 56 E C 1.645 178.154 176.600 -0.152 0.000 0.973 56 E CA 0.927 57.234 56.400 -0.155 0.000 0.829 56 E CB 0.068 29.660 29.700 -0.180 0.000 0.781 56 E HN -0.009 nan 8.360 nan 0.000 0.466 57 K N 0.440 120.718 120.400 -0.204 0.000 2.044 57 K HA -0.151 4.169 4.320 0.000 0.000 0.204 57 K C 2.065 178.591 176.600 -0.122 0.000 1.049 57 K CA 1.403 57.561 56.287 -0.215 0.000 0.945 57 K CB -0.162 32.100 32.500 -0.396 0.000 0.724 57 K HN 0.072 nan 8.250 nan 0.000 0.440 58 Q N 1.652 121.369 119.800 -0.139 0.000 2.152 58 Q HA -0.158 4.182 4.340 0.000 0.000 0.206 58 Q C 2.055 178.039 176.000 -0.026 0.000 0.985 58 Q CA 1.954 57.714 55.803 -0.073 0.000 0.863 58 Q CB -0.092 28.587 28.738 -0.098 0.000 0.904 58 Q HN 0.360 nan 8.270 nan 0.000 0.422 59 K N -0.894 119.480 120.400 -0.044 0.000 1.991 59 K HA -0.143 4.177 4.320 0.000 0.000 0.212 59 K C 1.777 178.380 176.600 0.005 0.000 1.049 59 K CA 1.750 58.020 56.287 -0.027 0.000 0.932 59 K CB -0.201 32.275 32.500 -0.040 0.000 0.717 59 K HN 0.153 nan 8.250 nan 0.000 0.441 60 V N 1.408 121.328 119.914 0.010 0.000 2.546 60 V HA -0.250 3.870 4.120 0.000 0.000 0.254 60 V C 2.475 178.539 176.094 -0.050 0.000 1.076 60 V CA 2.172 64.456 62.300 -0.027 0.000 1.087 60 V CB -0.710 31.117 31.823 0.007 0.000 0.674 60 V HN 0.398 nan 8.190 nan 0.000 0.470 61 R N 0.639 121.226 120.500 0.145 0.000 2.119 61 R HA -0.081 4.259 4.340 0.000 0.000 0.222 61 R C 2.531 178.859 176.300 0.047 0.000 1.088 61 R CA 1.133 57.331 56.100 0.164 0.000 0.984 61 R CB -0.043 30.486 30.300 0.383 0.000 0.884 61 R HN 0.656 nan 8.270 nan 0.000 0.447 62 R N -0.079 120.434 120.500 0.022 0.000 2.156 62 R HA 0.064 4.404 4.340 0.000 0.000 0.207 62 R C 2.291 178.600 176.300 0.016 0.000 1.040 62 R CA 0.845 56.930 56.100 -0.025 0.000 1.013 62 R CB -0.832 29.409 30.300 -0.099 0.000 0.931 62 R HN 0.250 nan 8.270 nan 0.000 0.465 63 I N 0.662 121.272 120.570 0.068 0.000 2.335 63 I HA -0.293 3.877 4.170 0.000 0.000 0.251 63 I C 1.232 177.434 176.117 0.140 0.000 1.129 63 I CA 1.568 62.932 61.300 0.106 0.000 1.402 63 I CB 0.077 38.170 38.000 0.154 0.000 1.069 63 I HN 0.075 nan 8.210 nan 0.000 0.424 64 Y N 0.574 120.808 120.300 -0.110 0.000 2.266 64 Y HA 0.259 4.809 4.550 -0.000 0.000 0.294 64 Y C 2.147 177.989 175.900 -0.096 0.000 1.127 64 Y CA 0.704 58.729 58.100 -0.125 0.000 1.140 64 Y CB -0.358 37.992 38.460 -0.185 0.000 1.071 64 Y HN 0.304 nan 8.280 nan 0.000 0.525 65 G N -0.891 107.967 108.800 0.098 0.000 2.545 65 G HA2 -0.238 3.722 3.960 0.000 0.000 0.195 65 G HA3 -0.238 3.722 3.960 0.000 0.000 0.195 65 G C -0.070 174.871 174.900 0.068 0.000 1.009 65 G CA -0.173 44.962 45.100 0.057 0.000 0.703 65 G HN 0.282 nan 8.290 nan 0.000 0.479 66 V N 3.485 123.435 119.914 0.060 0.000 2.555 66 V HA 0.354 4.474 4.120 0.000 0.000 0.299 66 V C 1.209 177.380 176.094 0.128 0.000 1.012 66 V CA 0.352 62.704 62.300 0.086 0.000 1.180 66 V CB -0.107 31.729 31.823 0.022 0.000 0.887 66 V HN 0.414 nan 8.190 nan 0.000 0.476 67 L N 5.256 126.566 121.223 0.144 0.000 2.425 67 L HA 0.240 4.580 4.340 0.000 0.000 0.225 67 L C 1.678 178.684 176.870 0.227 0.000 1.222 67 L CA 0.675 55.608 54.840 0.155 0.000 0.832 67 L CB 0.000 42.130 42.059 0.119 0.000 1.238 67 L HN 0.855 nan 8.230 nan 0.000 0.533 68 E N 0.307 120.620 120.200 0.189 0.000 1.996 68 E HA -0.227 4.123 4.350 0.000 0.000 0.197 68 E C 2.094 178.808 176.600 0.189 0.000 1.002 68 E CA 1.515 58.038 56.400 0.206 0.000 0.840 68 E CB -0.187 29.592 29.700 0.131 0.000 0.786 68 E HN 0.386 nan 8.360 nan 0.000 0.469 69 R N 0.590 121.156 120.500 0.111 0.000 2.191 69 R HA -0.256 4.084 4.340 0.000 0.000 0.248 69 R C 2.537 178.861 176.300 0.041 0.000 1.127 69 R CA 2.572 58.708 56.100 0.059 0.000 0.943 69 R CB -0.970 29.352 30.300 0.036 0.000 0.891 69 R HN 0.514 nan 8.270 nan 0.000 0.439 70 Q N -1.262 118.565 119.800 0.046 0.000 2.084 70 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 70 Q C 2.123 178.108 176.000 -0.026 0.000 0.978 70 Q CA 1.919 57.690 55.803 -0.055 0.000 0.844 70 Q CB -0.279 28.443 28.738 -0.026 0.000 0.898 70 Q HN 0.550 nan 8.270 nan 0.000 0.426 71 F N 0.364 120.358 119.950 0.073 0.000 2.146 71 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 71 F C 2.536 178.406 175.800 0.116 0.000 1.096 71 F CA 0.916 59.081 58.000 0.275 0.000 1.275 71 F CB 0.088 39.252 39.000 0.273 0.000 1.008 71 F HN 0.079 nan 8.300 nan 0.000 0.480 72 R N 1.157 121.752 120.500 0.158 0.000 2.117 72 R HA -0.221 4.119 4.340 0.000 0.000 0.243 72 R C 1.719 177.929 176.300 -0.150 0.000 1.143 72 R CA 2.127 58.087 56.100 -0.232 0.000 0.968 72 R CB -0.503 29.716 30.300 -0.135 0.000 0.863 72 R HN 0.281 nan 8.270 nan 0.000 0.444 73 N N -0.998 117.661 118.700 -0.067 0.000 2.300 73 N HA -0.131 4.609 4.740 0.000 0.000 0.179 73 N C 1.358 176.850 175.510 -0.030 0.000 1.016 73 N CA 1.085 54.075 53.050 -0.100 0.000 0.876 73 N CB -0.303 38.074 38.487 -0.183 0.000 0.979 73 N HN 0.251 nan 8.380 nan 0.000 0.432 74 Y N 0.627 120.998 120.300 0.117 0.000 2.128 74 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 74 Y C 2.456 178.428 175.900 0.120 0.000 1.154 74 Y CA 1.100 59.281 58.100 0.134 0.000 1.149 74 Y CB -1.040 37.556 38.460 0.227 0.000 0.976 74 Y HN 0.145 nan 8.280 nan 0.000 0.505 75 Y N 1.086 121.499 120.300 0.189 0.000 2.145 75 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 75 Y C 2.507 178.384 175.900 -0.038 0.000 1.145 75 Y CA 2.108 60.228 58.100 0.035 0.000 1.148 75 Y CB -0.492 37.859 38.460 -0.182 0.000 0.981 75 Y HN 0.025 nan 8.280 nan 0.000 0.507 76 K N 0.085 120.423 120.400 -0.102 0.000 2.286 76 K HA -0.230 4.090 4.320 0.000 0.000 0.203 76 K C 1.961 178.451 176.600 -0.184 0.000 1.045 76 K CA 1.606 57.791 56.287 -0.170 0.000 0.935 76 K CB -0.074 32.385 32.500 -0.069 0.000 0.737 76 K HN 0.387 nan 8.250 nan 0.000 0.460 77 E N -0.048 120.079 120.200 -0.122 0.000 2.060 77 E HA -0.029 4.321 4.350 0.000 0.000 0.189 77 E C 1.599 178.129 176.600 -0.116 0.000 0.974 77 E CA 0.913 57.264 56.400 -0.080 0.000 0.808 77 E CB -0.035 29.665 29.700 -0.001 0.000 0.768 77 E HN 0.358 nan 8.360 nan 0.000 0.453 78 A N 0.613 123.349 122.820 -0.141 0.000 2.259 78 A HA 0.035 4.355 4.320 0.000 0.000 0.212 78 A C 1.843 179.290 177.584 -0.228 0.000 1.178 78 A CA 1.245 53.195 52.037 -0.145 0.000 0.734 78 A CB -0.314 18.627 19.000 -0.100 0.000 0.774 78 A HN 0.188 nan 8.150 nan 0.000 0.481 79 A N -0.271 122.365 122.820 -0.306 0.000 2.308 79 A HA 0.244 4.564 4.320 0.000 0.000 0.217 79 A C 1.820 179.316 177.584 -0.146 0.000 1.216 79 A CA 0.553 52.422 52.037 -0.281 0.000 0.864 79 A CB -0.063 18.705 19.000 -0.386 0.000 0.902 79 A HN 0.680 nan 8.150 nan 0.000 0.499 80 R N -1.534 118.897 120.500 -0.114 0.000 2.444 80 R HA 0.388 4.728 4.340 0.000 0.000 0.201 80 R C -0.063 176.205 176.300 -0.054 0.000 0.861 80 R CA -0.446 55.611 56.100 -0.072 0.000 1.034 80 R CB -0.470 29.792 30.300 -0.064 0.000 1.347 80 R HN 0.235 nan 8.270 nan 0.000 0.659 81 L N 3.308 124.498 121.223 -0.055 0.000 2.578 81 L HA 0.021 4.361 4.340 0.000 0.000 0.279 81 L C 0.887 177.738 176.870 -0.032 0.000 1.227 81 L CA 0.203 55.020 54.840 -0.038 0.000 0.900 81 L CB 0.471 42.510 42.059 -0.034 0.000 1.144 81 L HN 0.247 nan 8.230 nan 0.000 0.496 82 K N 2.455 122.842 120.400 -0.023 0.000 2.286 82 K HA -0.125 4.195 4.320 0.000 0.000 0.203 82 K C 1.311 177.902 176.600 -0.016 0.000 1.045 82 K CA 0.862 57.139 56.287 -0.017 0.000 0.935 82 K CB -0.276 32.216 32.500 -0.012 0.000 0.737 82 K HN 0.866 nan 8.250 nan 0.000 0.460 83 G N 1.650 110.441 108.800 -0.016 0.000 2.479 83 G HA2 -0.101 3.859 3.960 0.000 0.000 0.275 83 G HA3 -0.101 3.859 3.960 0.000 0.000 0.275 83 G C -0.400 174.491 174.900 -0.014 0.000 1.421 83 G CA -0.395 44.698 45.100 -0.013 0.000 1.059 83 G HN 0.377 nan 8.290 nan 0.000 0.535 84 N N -2.047 116.648 118.700 -0.008 0.000 2.444 84 N HA 0.260 5.000 4.740 0.000 0.000 0.262 84 N C 1.065 176.574 175.510 -0.001 0.000 0.974 84 N CA 0.101 53.150 53.050 -0.002 0.000 0.933 84 N CB 1.505 39.998 38.487 0.009 0.000 1.137 84 N HN 0.219 nan 8.380 nan 0.000 0.498 85 T N 1.816 116.361 114.554 -0.014 0.000 2.718 85 T HA -0.236 4.114 4.350 0.000 0.000 0.266 85 T C 1.679 176.403 174.700 0.040 0.000 1.033 85 T CA 1.941 64.025 62.100 -0.027 0.000 1.151 85 T CB -0.839 67.998 68.868 -0.051 0.000 0.853 85 T HN 0.761 nan 8.240 nan 0.000 0.466 86 G N 1.368 110.204 108.800 0.060 0.000 2.604 86 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 86 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 86 G C 1.400 176.335 174.900 0.057 0.000 1.265 86 G CA 0.964 46.112 45.100 0.079 0.000 0.804 86 G HN 0.549 nan 8.290 nan 0.000 0.579 87 E N 0.648 120.868 120.200 0.034 0.000 2.110 87 E HA -0.109 4.241 4.350 0.000 0.000 0.193 87 E C 2.548 179.150 176.600 0.004 0.000 0.988 87 E CA 0.738 57.147 56.400 0.016 0.000 0.804 87 E CB -0.071 29.632 29.700 0.006 0.000 0.745 87 E HN 0.262 nan 8.360 nan 0.000 0.458 88 N N 1.138 119.841 118.700 0.005 0.000 2.005 88 N HA -0.230 4.510 4.740 0.000 0.000 0.199 88 N C 1.804 177.315 175.510 0.001 0.000 1.054 88 N CA 1.033 54.081 53.050 -0.004 0.000 0.864 88 N CB -0.746 37.735 38.487 -0.011 0.000 1.063 88 N HN 0.084 nan 8.380 nan 0.000 0.428 89 L N 0.372 121.615 121.223 0.034 0.000 2.021 89 L HA -0.147 4.193 4.340 0.000 0.000 0.215 89 L C 2.010 178.865 176.870 -0.025 0.000 1.074 89 L CA 1.450 56.326 54.840 0.060 0.000 0.760 89 L CB -0.640 41.533 42.059 0.190 0.000 0.889 89 L HN 0.198 nan 8.230 nan 0.000 0.433 90 L N -0.574 120.642 121.223 -0.012 0.000 2.265 90 L HA -0.041 4.299 4.340 0.000 0.000 0.215 90 L C 2.206 179.043 176.870 -0.055 0.000 1.117 90 L CA 1.880 56.693 54.840 -0.046 0.000 0.782 90 L CB -0.938 41.115 42.059 -0.011 0.000 0.914 90 L HN 0.374 nan 8.230 nan 0.000 0.441 91 A N -2.115 120.671 122.820 -0.056 0.000 2.252 91 A HA 0.135 4.455 4.320 0.000 0.000 0.213 91 A C 1.925 179.469 177.584 -0.066 0.000 1.188 91 A CA 0.096 52.090 52.037 -0.071 0.000 0.863 91 A CB -0.288 18.671 19.000 -0.068 0.000 0.893 91 A HN 0.290 nan 8.150 nan 0.000 0.495 92 L N 0.303 121.478 121.223 -0.081 0.000 1.973 92 L HA -0.119 4.221 4.340 0.000 0.000 0.208 92 L C 2.282 179.030 176.870 -0.203 0.000 1.073 92 L CA 2.246 57.026 54.840 -0.101 0.000 0.746 92 L CB -1.265 40.748 42.059 -0.076 0.000 0.891 92 L HN 0.472 nan 8.230 nan 0.000 0.433 93 L N -0.741 120.262 121.223 -0.367 0.000 2.275 93 L HA -0.080 4.260 4.340 0.000 0.000 0.215 93 L C 2.185 179.074 176.870 0.031 0.000 1.119 93 L CA 1.222 55.845 54.840 -0.361 0.000 0.790 93 L CB -1.414 40.300 42.059 -0.574 0.000 0.919 93 L HN 0.176 nan 8.230 nan 0.000 0.443 94 E N 0.910 121.148 120.200 0.062 0.000 2.515 94 E HA -0.039 4.311 4.350 0.000 0.000 0.201 94 E C 2.110 178.742 176.600 0.054 0.000 1.071 94 E CA 0.865 57.316 56.400 0.085 0.000 0.880 94 E CB -0.365 29.322 29.700 -0.021 0.000 0.828 94 E HN 0.467 nan 8.360 nan 0.000 0.540 95 G N -0.370 108.432 108.800 0.004 0.000 2.796 95 G HA2 -0.032 3.928 3.960 0.000 0.000 0.210 95 G HA3 -0.032 3.928 3.960 0.000 0.000 0.210 95 G C 0.265 175.163 174.900 -0.003 0.000 1.146 95 G CA -0.486 44.596 45.100 -0.031 0.000 0.779 95 G HN 0.068 nan 8.290 nan 0.000 0.535 96 R N 0.712 121.231 120.500 0.032 0.000 2.486 96 R HA 0.060 4.400 4.340 0.000 0.000 0.303 96 R C 1.324 177.687 176.300 0.106 0.000 0.958 96 R CA -0.541 55.608 56.100 0.082 0.000 1.077 96 R CB 0.748 31.096 30.300 0.080 0.000 0.921 96 R HN 0.161 nan 8.270 nan 0.000 0.406 97 L N 4.509 125.827 121.223 0.157 0.000 1.997 97 L HA -0.304 4.036 4.340 0.000 0.000 0.216 97 L C 2.015 178.958 176.870 0.123 0.000 1.074 97 L CA 2.405 57.333 54.840 0.147 0.000 0.763 97 L CB -0.605 41.556 42.059 0.170 0.000 0.890 97 L HN 0.805 nan 8.230 nan 0.000 0.434 98 D N -1.103 119.368 120.400 0.119 0.000 2.158 98 D HA -0.304 4.336 4.640 0.000 0.000 0.197 98 D C 1.803 178.166 176.300 0.105 0.000 0.995 98 D CA 1.852 55.914 54.000 0.104 0.000 0.846 98 D CB -0.925 39.923 40.800 0.081 0.000 0.941 98 D HN 0.639 nan 8.370 nan 0.000 0.456 99 N N 0.455 119.206 118.700 0.085 0.000 2.142 99 N HA -0.150 4.590 4.740 0.000 0.000 0.186 99 N C 1.903 177.519 175.510 0.176 0.000 1.023 99 N CA 1.662 54.757 53.050 0.076 0.000 0.852 99 N CB -0.312 38.180 38.487 0.008 0.000 0.998 99 N HN 0.072 nan 8.380 nan 0.000 0.424 100 V N -0.029 119.986 119.914 0.169 0.000 2.233 100 V HA -0.207 3.913 4.120 0.000 0.000 0.247 100 V C 2.334 178.497 176.094 0.115 0.000 1.050 100 V CA 1.588 64.012 62.300 0.206 0.000 1.010 100 V CB -0.549 31.384 31.823 0.184 0.000 0.637 100 V HN 0.267 nan 8.190 nan 0.000 0.444 101 V N -0.778 119.203 119.914 0.113 0.000 2.380 101 V HA -0.335 3.785 4.120 0.000 0.000 0.251 101 V C 2.160 178.223 176.094 -0.051 0.000 1.063 101 V CA 2.688 65.027 62.300 0.064 0.000 1.055 101 V CB -0.796 31.186 31.823 0.266 0.000 0.657 101 V HN 0.742 nan 8.190 nan 0.000 0.455 102 Y N 1.538 121.810 120.300 -0.048 0.000 2.070 102 Y HA -0.249 4.301 4.550 0.000 0.000 0.280 102 Y C 2.734 178.566 175.900 -0.114 0.000 1.148 102 Y CA 1.847 59.911 58.100 -0.059 0.000 1.125 102 Y CB -0.413 38.032 38.460 -0.025 0.000 0.975 102 Y HN 0.106 nan 8.280 nan 0.000 0.492 103 R N -0.335 120.041 120.500 -0.206 0.000 2.091 103 R HA -0.196 4.144 4.340 0.000 0.000 0.238 103 R C 2.283 178.349 176.300 -0.390 0.000 1.136 103 R CA 1.585 57.498 56.100 -0.311 0.000 0.959 103 R CB -1.002 29.272 30.300 -0.043 0.000 0.856 103 R HN 0.439 nan 8.270 nan 0.000 0.437 104 M N -0.844 118.513 119.600 -0.406 0.000 2.128 104 M HA -0.204 4.276 4.480 0.000 0.000 0.253 104 M C 1.544 177.406 176.300 -0.729 0.000 1.079 104 M CA 2.329 57.233 55.300 -0.660 0.000 1.082 104 M CB -0.750 31.146 32.600 -1.174 0.000 1.335 104 M HN 0.570 nan 8.290 nan 0.000 0.401 105 G N -2.152 106.246 108.800 -0.669 0.000 2.421 105 G HA2 -0.155 3.805 3.960 0.000 0.000 0.188 105 G HA3 -0.155 3.805 3.960 0.000 0.000 0.188 105 G C -0.012 174.802 174.900 -0.143 0.000 1.001 105 G CA -0.326 44.551 45.100 -0.371 0.000 0.693 105 G HN 0.277 nan 8.290 nan 0.000 0.479 106 F N 1.734 121.665 119.950 -0.031 0.000 2.450 106 F HA 0.574 5.101 4.527 0.000 0.000 0.339 106 F C 1.367 177.184 175.800 0.028 0.000 1.146 106 F CA -0.303 57.696 58.000 -0.001 0.000 1.267 106 F CB -0.183 38.825 39.000 0.013 0.000 1.178 106 F HN 1.154 nan 8.300 nan 0.000 0.585 107 G N 0.215 109.147 108.800 0.219 0.000 2.916 107 G HA2 0.152 4.112 3.960 0.000 0.000 0.533 107 G HA3 0.152 4.112 3.960 0.000 0.000 0.533 107 G C 0.384 175.364 174.900 0.133 0.000 1.516 107 G CA -0.175 45.017 45.100 0.154 0.000 0.944 107 G HN 1.218 nan 8.290 nan 0.000 0.555 108 A N -0.325 122.569 122.820 0.123 0.000 1.909 108 A HA 0.658 4.978 4.320 0.000 0.000 0.209 108 A C 1.640 179.378 177.584 0.256 0.000 1.247 108 A CA 2.339 54.447 52.037 0.119 0.000 0.660 108 A CB -0.179 18.855 19.000 0.058 0.000 0.910 108 A HN 2.448 nan 8.150 nan 0.000 0.465 109 T N -4.301 110.349 114.554 0.159 0.000 2.916 109 T HA 0.556 4.906 4.350 0.000 0.000 0.292 109 T C 0.472 175.084 174.700 -0.147 0.000 1.055 109 T CA -0.613 61.485 62.100 -0.004 0.000 1.009 109 T CB 1.864 70.705 68.868 -0.045 0.000 1.118 109 T HN 0.180 nan 8.240 nan 0.000 0.497 110 R N 0.803 120.982 120.500 -0.534 0.000 2.140 110 R HA -0.165 4.175 4.340 0.000 0.000 0.250 110 R C 2.668 178.901 176.300 -0.111 0.000 1.150 110 R CA 2.133 58.025 56.100 -0.346 0.000 0.966 110 R CB -1.072 28.979 30.300 -0.415 0.000 0.869 110 R HN 0.852 nan 8.270 nan 0.000 0.445 111 A N 0.434 123.203 122.820 -0.086 0.000 1.883 111 A HA -0.254 4.066 4.320 0.000 0.000 0.217 111 A C 2.082 179.656 177.584 -0.017 0.000 1.186 111 A CA 1.739 53.759 52.037 -0.028 0.000 0.624 111 A CB -0.546 18.449 19.000 -0.009 0.000 0.822 111 A HN 0.481 nan 8.150 nan 0.000 0.444 112 E N -0.338 119.858 120.200 -0.008 0.000 2.106 112 E HA -0.093 4.258 4.350 0.000 0.000 0.192 112 E C 2.106 178.724 176.600 0.030 0.000 0.984 112 E CA 0.946 57.349 56.400 0.005 0.000 0.806 112 E CB -0.236 29.480 29.700 0.027 0.000 0.750 112 E HN 0.545 nan 8.360 nan 0.000 0.458 113 A N 1.410 124.271 122.820 0.068 0.000 1.898 113 A HA -0.180 4.140 4.320 0.000 0.000 0.216 113 A C 2.174 179.806 177.584 0.080 0.000 1.181 113 A CA 1.445 53.551 52.037 0.116 0.000 0.620 113 A CB -0.543 18.562 19.000 0.175 0.000 0.819 113 A HN 0.222 nan 8.150 nan 0.000 0.442 114 R N -0.418 120.110 120.500 0.046 0.000 2.103 114 R HA -0.243 4.097 4.340 0.000 0.000 0.242 114 R C 2.406 178.724 176.300 0.031 0.000 1.142 114 R CA 2.043 58.169 56.100 0.043 0.000 0.960 114 R CB -0.354 29.964 30.300 0.029 0.000 0.858 114 R HN 0.717 nan 8.270 nan 0.000 0.439 115 Q N 0.423 120.211 119.800 -0.021 0.000 2.096 115 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 115 Q C 2.206 178.190 176.000 -0.027 0.000 0.982 115 Q CA 1.678 57.416 55.803 -0.109 0.000 0.850 115 Q CB -0.098 28.489 28.738 -0.251 0.000 0.901 115 Q HN 0.460 nan 8.270 nan 0.000 0.422 116 L N -0.077 121.153 121.223 0.012 0.000 2.081 116 L HA -0.238 4.102 4.340 0.000 0.000 0.212 116 L C 2.325 179.230 176.870 0.058 0.000 1.080 116 L CA 1.094 55.959 54.840 0.041 0.000 0.754 116 L CB -0.668 41.429 42.059 0.063 0.000 0.893 116 L HN 0.189 nan 8.230 nan 0.000 0.433 117 V N -1.304 118.649 119.914 0.065 0.000 2.221 117 V HA -0.264 3.856 4.120 0.000 0.000 0.240 117 V C 2.544 178.686 176.094 0.080 0.000 1.041 117 V CA 1.867 64.204 62.300 0.061 0.000 0.991 117 V CB -0.879 30.985 31.823 0.068 0.000 0.634 117 V HN 0.430 nan 8.190 nan 0.000 0.450 118 S N -0.091 115.674 115.700 0.108 0.000 2.377 118 S HA -0.324 4.146 4.470 0.000 0.000 0.224 118 S C 1.904 176.610 174.600 0.176 0.000 1.042 118 S CA 2.342 60.628 58.200 0.143 0.000 1.086 118 S CB -0.659 62.655 63.200 0.189 0.000 0.995 118 S HN 0.747 nan 8.310 nan 0.000 0.428 119 H N 1.245 120.326 119.070 0.018 0.000 2.567 119 H HA 0.315 4.871 4.556 0.000 0.000 0.281 119 H C 0.317 175.646 175.328 0.003 0.000 1.055 119 H CA 0.805 56.859 56.048 0.011 0.000 1.185 119 H CB -0.642 29.127 29.762 0.012 0.000 1.325 119 H HN 0.384 nan 8.280 nan 0.000 0.622 120 K N -1.515 118.944 120.400 0.098 0.000 7.188 120 K HA -0.115 4.205 4.320 0.000 0.000 0.734 120 K C 0.203 176.823 176.600 0.033 0.000 2.514 120 K CA 0.734 57.046 56.287 0.042 0.000 1.818 120 K CB -0.807 31.702 32.500 0.015 0.000 2.025 120 K HN 0.420 nan 8.250 nan 0.000 0.292 121 A N 1.859 124.682 122.820 0.004 0.000 2.401 121 A HA 0.168 4.488 4.320 0.000 0.000 0.214 121 A C -0.686 176.861 177.584 -0.061 0.000 2.838 121 A CA -0.275 51.747 52.037 -0.025 0.000 1.503 121 A CB 0.411 19.404 19.000 -0.012 0.000 0.428 121 A HN 0.268 nan 8.150 nan 0.000 0.519 122 I N 2.058 122.603 120.570 -0.042 0.000 2.474 122 I HA 0.637 4.808 4.170 0.000 0.000 0.294 122 I C -0.168 175.911 176.117 -0.062 0.000 1.005 122 I CA -0.710 60.557 61.300 -0.055 0.000 1.113 122 I CB 1.237 39.234 38.000 -0.004 0.000 1.289 122 I HN 0.523 nan 8.210 nan 0.000 0.436 123 M N 6.247 125.806 119.600 -0.069 0.000 2.213 123 M HA 0.641 5.121 4.480 0.000 0.000 0.286 123 M C -0.869 175.388 176.300 -0.070 0.000 1.008 123 M CA -0.966 54.290 55.300 -0.074 0.000 0.937 123 M CB 1.967 34.534 32.600 -0.055 0.000 1.600 123 M HN 0.223 nan 8.290 nan 0.000 0.450 124 V N 1.434 121.278 119.914 -0.117 0.000 2.439 124 V HA 0.467 4.587 4.120 0.000 0.000 0.282 124 V C 0.460 176.529 176.094 -0.042 0.000 1.039 124 V CA -0.533 61.708 62.300 -0.099 0.000 0.913 124 V CB 1.047 32.731 31.823 -0.232 0.000 0.983 124 V HN 1.084 nan 8.190 nan 0.000 0.460 125 N N 3.232 121.934 118.700 0.002 0.000 2.678 125 N HA -0.251 4.489 4.740 0.000 0.000 0.249 125 N C 0.944 176.462 175.510 0.013 0.000 1.119 125 N CA 1.873 54.937 53.050 0.023 0.000 0.718 125 N CB -1.494 37.016 38.487 0.038 0.000 1.060 125 N HN 1.890 nan 8.380 nan 0.000 0.552 126 G N -0.844 107.956 108.800 -0.000 0.000 2.698 126 G HA2 -0.257 3.703 3.960 0.000 0.000 0.200 126 G HA3 -0.257 3.703 3.960 0.000 0.000 0.200 126 G C -0.090 174.802 174.900 -0.013 0.000 2.083 126 G CA -0.011 45.088 45.100 -0.002 0.000 1.629 126 G HN 0.522 nan 8.290 nan 0.000 0.565 127 R N 0.822 121.315 120.500 -0.011 0.000 2.861 127 R HA 0.573 4.913 4.340 0.000 0.000 0.268 127 R C 0.473 176.751 176.300 -0.037 0.000 1.027 127 R CA 0.289 56.379 56.100 -0.016 0.000 1.163 127 R CB 0.403 30.701 30.300 -0.003 0.000 1.060 127 R HN 0.772 nan 8.270 nan 0.000 0.483 128 V N 0.836 120.729 119.914 -0.034 0.000 2.716 128 V HA 0.593 4.713 4.120 0.000 0.000 0.304 128 V C -0.618 175.442 176.094 -0.057 0.000 1.053 128 V CA -0.552 61.720 62.300 -0.047 0.000 0.984 128 V CB 1.649 33.454 31.823 -0.030 0.000 1.021 128 V HN 0.435 nan 8.190 nan 0.000 0.467 129 V N 4.967 124.832 119.914 -0.081 0.000 2.971 129 V HA 0.490 4.610 4.120 0.000 0.000 0.309 129 V C -0.218 175.853 176.094 -0.038 0.000 1.130 129 V CA -0.224 62.025 62.300 -0.086 0.000 0.964 129 V CB 2.095 33.763 31.823 -0.259 0.000 1.029 129 V HN 1.023 nan 8.190 nan 0.000 0.427 130 N N 1.762 120.468 118.700 0.010 0.000 2.466 130 N HA 0.385 5.125 4.740 0.000 0.000 0.272 130 N C -0.923 174.630 175.510 0.071 0.000 1.455 130 N CA -0.460 52.614 53.050 0.040 0.000 0.875 130 N CB 0.542 39.055 38.487 0.043 0.000 1.372 130 N HN 0.538 nan 8.380 nan 0.000 0.492 131 I N 1.376 122.003 120.570 0.095 0.000 2.371 131 I HA 0.333 4.503 4.170 0.000 0.000 0.282 131 I C 1.338 177.549 176.117 0.158 0.000 1.031 131 I CA -0.675 60.706 61.300 0.135 0.000 1.180 131 I CB 1.507 39.615 38.000 0.180 0.000 1.336 131 I HN 0.212 nan 8.210 nan 0.000 0.467 132 A N 4.372 127.267 122.820 0.125 0.000 1.903 132 A HA -0.222 4.098 4.320 0.000 0.000 0.219 132 A C 2.036 179.712 177.584 0.153 0.000 1.191 132 A CA 2.400 54.512 52.037 0.124 0.000 0.638 132 A CB -0.560 18.501 19.000 0.101 0.000 0.823 132 A HN 0.756 nan 8.150 nan 0.000 0.451 133 S N -1.749 114.042 115.700 0.151 0.000 2.859 133 S HA 0.165 4.635 4.470 0.000 0.000 0.245 133 S C 0.094 174.786 174.600 0.154 0.000 1.008 133 S CA -0.484 57.814 58.200 0.164 0.000 1.089 133 S CB -0.919 62.359 63.200 0.131 0.000 0.798 133 S HN 0.414 nan 8.310 nan 0.000 0.477 134 Y N 2.249 122.584 120.300 0.058 0.000 2.442 134 Y HA 0.346 4.896 4.550 -0.000 0.000 0.330 134 Y C 0.441 176.353 175.900 0.020 0.000 1.129 134 Y CA -0.424 57.696 58.100 0.033 0.000 1.365 134 Y CB 0.550 39.024 38.460 0.023 0.000 1.233 134 Y HN 0.215 nan 8.280 nan 0.000 0.529 135 Q N 4.843 124.408 119.800 -0.392 0.000 2.349 135 Q HA 0.345 4.685 4.340 0.000 0.000 0.254 135 Q C -1.402 174.494 176.000 -0.174 0.000 0.980 135 Q CA -0.357 55.321 55.803 -0.208 0.000 0.924 135 Q CB 0.595 29.211 28.738 -0.203 0.000 1.209 135 Q HN 0.587 nan 8.270 nan 0.000 0.445 136 V N 3.735 123.630 119.914 -0.031 0.000 2.432 136 V HA 0.343 4.463 4.120 0.000 0.000 0.271 136 V C 0.115 176.015 176.094 -0.324 0.000 1.046 136 V CA -0.413 61.822 62.300 -0.107 0.000 0.945 136 V CB 0.993 32.625 31.823 -0.317 0.000 0.992 136 V HN 0.824 nan 8.190 nan 0.000 0.471 137 S N 7.345 122.944 115.700 -0.169 0.000 2.693 137 S HA 0.507 4.977 4.470 0.000 0.000 0.276 137 S C -2.328 172.256 174.600 -0.026 0.000 1.192 137 S CA -1.084 57.062 58.200 -0.090 0.000 0.994 137 S CB 1.098 64.300 63.200 0.003 0.000 1.012 137 S HN 0.692 nan 8.310 nan 0.000 0.550 138 P HA 0.055 nan 4.420 nan 0.000 0.272 138 P C 0.457 177.930 177.300 0.288 0.000 1.240 138 P CA 0.106 63.476 63.100 0.451 0.000 0.791 138 P CB 0.283 32.156 31.700 0.288 0.000 0.978 139 N N -0.791 118.091 118.700 0.303 0.000 2.951 139 N HA -0.164 4.576 4.740 0.000 0.000 0.218 139 N C -0.659 174.964 175.510 0.188 0.000 0.858 139 N CA 1.224 54.390 53.050 0.194 0.000 1.050 139 N CB -1.593 36.971 38.487 0.128 0.000 1.012 139 N HN 0.424 nan 8.380 nan 0.000 0.611 140 D N 1.378 121.900 120.400 0.204 0.000 2.458 140 D HA 0.161 4.801 4.640 0.000 0.000 0.243 140 D C 0.626 177.030 176.300 0.173 0.000 1.146 140 D CA 0.392 54.478 54.000 0.143 0.000 0.877 140 D CB 1.136 41.982 40.800 0.076 0.000 1.176 140 D HN 0.263 nan 8.370 nan 0.000 0.461 141 V N 0.694 120.681 119.914 0.122 0.000 2.257 141 V HA 0.266 4.386 4.120 0.000 0.000 0.269 141 V C 0.476 176.632 176.094 0.105 0.000 1.040 141 V CA -1.105 61.270 62.300 0.124 0.000 0.813 141 V CB 0.630 32.510 31.823 0.094 0.000 1.065 141 V HN 0.300 nan 8.190 nan 0.000 0.457 142 V N 3.138 123.135 119.914 0.138 0.000 2.655 142 V HA 0.796 4.916 4.120 0.000 0.000 0.300 142 V C 0.394 176.583 176.094 0.160 0.000 1.044 142 V CA 0.802 63.183 62.300 0.135 0.000 1.095 142 V CB 0.613 32.555 31.823 0.198 0.000 0.952 142 V HN 1.277 nan 8.190 nan 0.000 0.485 143 S N 5.115 120.848 115.700 0.055 0.000 2.588 143 S HA 0.747 5.217 4.470 0.000 0.000 0.275 143 S C -0.665 173.841 174.600 -0.157 0.000 1.130 143 S CA -0.781 57.398 58.200 -0.036 0.000 0.855 143 S CB 1.856 65.042 63.200 -0.024 0.000 1.116 143 S HN 1.274 nan 8.310 nan 0.000 0.472 144 I N 0.922 121.320 120.570 -0.286 0.000 2.664 144 I HA 0.497 4.667 4.170 0.000 0.000 0.308 144 I C -0.019 176.000 176.117 -0.162 0.000 0.984 144 I CA -1.177 59.948 61.300 -0.292 0.000 1.213 144 I CB 1.223 38.952 38.000 -0.452 0.000 1.379 144 I HN 0.711 nan 8.210 nan 0.000 0.501 145 R N 3.976 124.404 120.500 -0.120 0.000 2.537 145 R HA 0.049 4.389 4.340 0.000 0.000 0.280 145 R C 0.562 176.819 176.300 -0.073 0.000 1.058 145 R CA -0.248 55.806 56.100 -0.077 0.000 1.057 145 R CB 0.356 30.623 30.300 -0.055 0.000 0.973 145 R HN 0.611 nan 8.270 nan 0.000 0.438 146 E N 2.056 122.223 120.200 -0.055 0.000 2.510 146 E HA -0.209 4.141 4.350 0.000 0.000 0.202 146 E C 0.523 177.100 176.600 -0.038 0.000 1.072 146 E CA 1.281 57.653 56.400 -0.046 0.000 0.883 146 E CB -0.134 29.546 29.700 -0.033 0.000 0.818 146 E HN 0.534 nan 8.360 nan 0.000 0.548 147 K N -0.695 119.683 120.400 -0.037 0.000 2.399 147 K HA 0.452 4.772 4.320 0.000 0.000 0.196 147 K C 1.787 178.369 176.600 -0.030 0.000 1.103 147 K CA 0.575 56.845 56.287 -0.028 0.000 0.986 147 K CB -0.123 32.364 32.500 -0.021 0.000 0.952 147 K HN 0.087 nan 8.250 nan 0.000 0.541 148 A N 2.821 125.616 122.820 -0.042 0.000 1.878 148 A HA -0.079 4.241 4.320 0.000 0.000 0.213 148 A C 1.893 179.446 177.584 -0.052 0.000 1.192 148 A CA 1.162 53.173 52.037 -0.042 0.000 0.619 148 A CB -0.454 18.513 19.000 -0.054 0.000 0.837 148 A HN 0.393 nan 8.150 nan 0.000 0.446 149 K N -0.077 120.278 120.400 -0.074 0.000 2.293 149 K HA -0.199 4.121 4.320 0.000 0.000 0.204 149 K C 1.290 177.864 176.600 -0.044 0.000 1.045 149 K CA 1.458 57.700 56.287 -0.075 0.000 0.933 149 K CB -0.258 32.190 32.500 -0.088 0.000 0.736 149 K HN 0.139 nan 8.250 nan 0.000 0.463 150 K N 1.829 122.209 120.400 -0.034 0.000 2.280 150 K HA -0.113 4.207 4.320 0.000 0.000 0.202 150 K C 0.999 177.589 176.600 -0.016 0.000 1.047 150 K CA 0.980 57.254 56.287 -0.022 0.000 0.942 150 K CB -0.258 32.231 32.500 -0.018 0.000 0.739 150 K HN 0.671 nan 8.250 nan 0.000 0.457 151 Q N 0.013 119.803 119.800 -0.017 0.000 2.288 151 Q HA 0.181 4.521 4.340 0.000 0.000 0.254 151 Q C 0.242 176.237 176.000 -0.007 0.000 0.932 151 Q CA 0.030 55.828 55.803 -0.009 0.000 0.902 151 Q CB 1.373 30.107 28.738 -0.006 0.000 1.203 151 Q HN -0.212 nan 8.270 nan 0.000 0.415 152 S N 2.244 117.942 115.700 -0.003 0.000 2.447 152 S HA -0.165 4.305 4.470 0.000 0.000 0.233 152 S C 1.578 176.182 174.600 0.006 0.000 1.006 152 S CA 1.105 59.305 58.200 0.000 0.000 0.957 152 S CB -0.301 62.900 63.200 0.001 0.000 0.773 152 S HN 0.780 nan 8.310 nan 0.000 0.507 153 R N 1.443 121.947 120.500 0.006 0.000 2.136 153 R HA -0.182 4.158 4.340 0.000 0.000 0.242 153 R C 1.895 178.211 176.300 0.026 0.000 1.131 153 R CA 2.421 58.529 56.100 0.013 0.000 0.937 153 R CB -0.678 29.628 30.300 0.011 0.000 0.863 153 R HN 0.371 nan 8.270 nan 0.000 0.435 154 V N 0.957 120.884 119.914 0.023 0.000 2.453 154 V HA -0.160 3.960 4.120 0.000 0.000 0.247 154 V C 2.552 178.675 176.094 0.048 0.000 1.048 154 V CA 2.073 64.400 62.300 0.046 0.000 1.049 154 V CB -0.894 30.927 31.823 -0.003 0.000 0.672 154 V HN 0.432 nan 8.190 nan 0.000 0.457 155 K N 1.902 122.315 120.400 0.021 0.000 2.001 155 K HA -0.183 4.137 4.320 0.000 0.000 0.214 155 K C 1.984 178.595 176.600 0.019 0.000 1.050 155 K CA 2.107 58.405 56.287 0.017 0.000 0.934 155 K CB -0.549 31.953 32.500 0.005 0.000 0.718 155 K HN 0.431 nan 8.250 nan 0.000 0.443 156 A N -0.107 122.721 122.820 0.014 0.000 2.239 156 A HA 0.129 4.449 4.320 0.000 0.000 0.209 156 A C 1.815 179.405 177.584 0.010 0.000 1.171 156 A CA 1.216 53.258 52.037 0.008 0.000 0.768 156 A CB -0.468 18.534 19.000 0.004 0.000 0.790 156 A HN 0.534 nan 8.150 nan 0.000 0.478 157 A N -0.974 121.863 122.820 0.028 0.000 2.014 157 A HA 0.371 4.691 4.320 0.000 0.000 0.210 157 A C 1.767 179.362 177.584 0.018 0.000 1.188 157 A CA 0.512 52.569 52.037 0.033 0.000 0.731 157 A CB -0.115 18.931 19.000 0.076 0.000 0.858 157 A HN 0.402 nan 8.150 nan 0.000 0.464 158 L N -0.568 120.680 121.223 0.042 0.000 2.416 158 L HA 0.081 4.421 4.340 0.000 0.000 0.216 158 L C 1.892 178.758 176.870 -0.007 0.000 1.098 158 L CA 0.481 55.339 54.840 0.030 0.000 0.840 158 L CB 0.030 42.144 42.059 0.093 0.000 0.981 158 L HN 0.233 nan 8.230 nan 0.000 0.462 159 E N 0.333 120.529 120.200 -0.006 0.000 2.385 159 E HA -0.002 4.348 4.350 0.000 0.000 0.194 159 E C 1.755 178.337 176.600 -0.030 0.000 1.013 159 E CA 0.551 56.941 56.400 -0.017 0.000 0.866 159 E CB 0.416 30.111 29.700 -0.009 0.000 0.832 159 E HN 0.315 nan 8.360 nan 0.000 0.500 160 L N -2.116 119.086 121.223 -0.035 0.000 2.638 160 L HA 0.436 4.776 4.340 0.000 0.000 0.232 160 L C 1.497 178.322 176.870 -0.075 0.000 1.099 160 L CA 0.793 55.605 54.840 -0.047 0.000 0.883 160 L CB -0.673 41.364 42.059 -0.037 0.000 1.136 160 L HN -0.132 nan 8.230 nan 0.000 0.492 161 A N 0.539 123.305 122.820 -0.091 0.000 2.275 161 A HA 0.186 4.506 4.320 0.000 0.000 0.212 161 A C 0.795 178.295 177.584 -0.139 0.000 1.201 161 A CA -0.293 51.659 52.037 -0.142 0.000 0.843 161 A CB -0.400 18.490 19.000 -0.184 0.000 0.873 161 A HN 0.678 nan 8.150 nan 0.000 0.492 162 E N -0.953 119.187 120.200 -0.101 0.000 2.312 162 E HA 0.428 4.778 4.350 0.000 0.000 0.259 162 E C -0.528 176.022 176.600 -0.083 0.000 1.122 162 E CA -0.793 55.552 56.400 -0.092 0.000 0.922 162 E CB 0.044 29.704 29.700 -0.067 0.000 1.109 162 E HN 0.276 nan 8.360 nan 0.000 0.442 163 Q N -1.347 118.407 119.800 -0.077 0.000 2.480 163 Q HA -0.261 4.079 4.340 0.000 0.000 0.265 163 Q C -0.567 175.393 176.000 -0.067 0.000 1.072 163 Q CA 0.895 56.659 55.803 -0.064 0.000 1.018 163 Q CB -1.352 27.355 28.738 -0.051 0.000 1.433 163 Q HN 0.389 nan 8.270 nan 0.000 0.513 164 R N 0.086 120.535 120.500 -0.085 0.000 2.487 164 R HA 0.250 4.590 4.340 0.000 0.000 0.288 164 R C 0.164 176.417 176.300 -0.079 0.000 1.394 164 R CA 0.322 56.373 56.100 -0.081 0.000 1.155 164 R CB 0.616 30.851 30.300 -0.109 0.000 1.156 164 R HN 0.191 nan 8.270 nan 0.000 0.553 165 E N 2.496 122.664 120.200 -0.054 0.000 4.179 165 E HA -0.360 3.990 4.350 0.000 0.000 0.195 165 E C -1.191 175.350 176.600 -0.097 0.000 1.268 165 E CA 2.330 58.700 56.400 -0.051 0.000 2.263 165 E CB -0.701 28.990 29.700 -0.015 0.000 1.863 165 E HN 0.611 nan 8.360 nan 0.000 0.334 166 K N 0.112 120.426 120.400 -0.144 0.000 6.490 166 K HA -0.092 4.228 4.320 0.000 0.000 0.811 166 K C -2.569 173.856 176.600 -0.291 0.000 2.112 166 K CA 0.540 56.701 56.287 -0.211 0.000 1.664 166 K CB -0.399 32.001 32.500 -0.167 0.000 2.161 166 K HN 0.414 nan 8.250 nan 0.000 0.289 167 P HA 0.012 nan 4.420 nan 0.000 0.271 167 P C -0.304 176.546 177.300 -0.749 0.000 1.216 167 P CA 0.002 62.590 63.100 -0.852 0.000 0.776 167 P CB 0.687 31.512 31.700 -1.458 0.000 0.881 168 T N -0.024 114.206 114.554 -0.539 0.000 3.400 168 T HA 0.460 4.810 4.350 0.000 0.000 0.362 168 T C -0.267 174.409 174.700 -0.039 0.000 1.823 168 T CA -0.529 61.428 62.100 -0.239 0.000 1.374 168 T CB -0.989 67.836 68.868 -0.071 0.000 1.130 168 T HN 0.743 nan 8.240 nan 0.000 0.744 169 W N 2.182 123.391 121.300 -0.151 0.000 0.576 169 W HA 0.436 5.096 4.660 -0.000 0.000 0.139 169 W C -1.988 174.330 176.519 -0.336 0.000 0.615 169 W CA -1.389 55.810 57.345 -0.243 0.000 0.448 169 W CB -0.787 28.501 29.460 -0.287 0.000 0.697 169 W HN 0.377 nan 8.180 nan 0.000 0.346 170 L N -0.576 120.498 121.223 -0.248 0.000 2.543 170 L HA 0.557 4.897 4.340 0.000 0.000 0.265 170 L C -0.571 176.220 176.870 -0.131 0.000 0.945 170 L CA -2.055 52.693 54.840 -0.154 0.000 0.869 170 L CB 1.465 43.439 42.059 -0.142 0.000 1.294 170 L HN 0.062 nan 8.230 nan 0.000 0.405 171 E N 1.989 122.160 120.200 -0.049 0.000 2.026 171 E HA 0.390 4.740 4.350 0.000 0.000 0.253 171 E C -0.382 176.210 176.600 -0.013 0.000 1.056 171 E CA -0.424 55.954 56.400 -0.037 0.000 0.927 171 E CB 1.654 31.348 29.700 -0.010 0.000 1.172 171 E HN 0.501 nan 8.360 nan 0.000 0.445 172 V N 2.061 121.950 119.914 -0.042 0.000 2.834 172 V HA 0.129 4.249 4.120 0.000 0.000 0.301 172 V C -0.265 175.831 176.094 0.004 0.000 1.066 172 V CA -0.142 62.152 62.300 -0.010 0.000 1.052 172 V CB 1.672 33.455 31.823 -0.067 0.000 1.021 172 V HN 0.536 nan 8.190 nan 0.000 0.480 173 D N 4.378 124.806 120.400 0.046 0.000 2.404 173 D HA 0.399 5.039 4.640 0.000 0.000 0.267 173 D C 0.758 177.093 176.300 0.058 0.000 1.194 173 D CA 0.185 54.208 54.000 0.037 0.000 0.910 173 D CB 1.440 42.261 40.800 0.036 0.000 1.090 173 D HN 0.705 nan 8.370 nan 0.000 0.511 174 A N 2.587 125.432 122.820 0.043 0.000 2.093 174 A HA -0.114 4.206 4.320 0.000 0.000 0.222 174 A C 1.868 179.479 177.584 0.044 0.000 1.162 174 A CA 2.014 54.085 52.037 0.057 0.000 0.655 174 A CB -0.351 18.661 19.000 0.020 0.000 0.805 174 A HN 0.568 nan 8.150 nan 0.000 0.461 175 G N -0.240 108.577 108.800 0.027 0.000 2.547 175 G HA2 -0.160 3.800 3.960 0.000 0.000 0.214 175 G HA3 -0.160 3.800 3.960 0.000 0.000 0.214 175 G C 1.455 176.364 174.900 0.013 0.000 1.254 175 G CA 0.765 45.874 45.100 0.015 0.000 0.817 175 G HN 0.555 nan 8.290 nan 0.000 0.551 176 K N 0.021 120.430 120.400 0.015 0.000 2.555 176 K HA 0.236 4.556 4.320 0.000 0.000 0.193 176 K C 0.580 177.181 176.600 0.001 0.000 1.032 176 K CA 0.029 56.319 56.287 0.005 0.000 1.004 176 K CB -0.078 32.427 32.500 0.009 0.000 0.804 176 K HN 0.255 nan 8.250 nan 0.000 0.496 177 M N 1.221 120.839 119.600 0.030 0.000 2.297 177 M HA -0.253 4.227 4.480 0.000 0.000 0.200 177 M C -0.459 175.859 176.300 0.031 0.000 0.414 177 M CA 0.899 56.222 55.300 0.038 0.000 0.449 177 M CB -1.372 31.171 32.600 -0.095 0.000 1.436 177 M HN 0.246 nan 8.290 nan 0.000 0.912 178 E N -0.863 119.410 120.200 0.121 0.000 3.751 178 E HA 0.691 5.041 4.350 0.000 0.000 0.281 178 E C 1.126 177.895 176.600 0.280 0.000 1.086 178 E CA 0.081 56.561 56.400 0.134 0.000 1.579 178 E CB 0.730 30.479 29.700 0.081 0.000 1.666 178 E HN 0.443 nan 8.360 nan 0.000 0.655 179 G N -0.909 108.011 108.800 0.200 0.000 2.524 179 G HA2 0.219 4.179 3.960 0.000 0.000 0.172 179 G HA3 0.219 4.179 3.960 0.000 0.000 0.172 179 G C -0.814 174.170 174.900 0.140 0.000 1.636 179 G CA 0.329 45.551 45.100 0.204 0.000 0.732 179 G HN 0.408 nan 8.290 nan 0.000 0.753 180 T N 0.051 114.701 114.554 0.160 0.000 1.117 180 T HA -0.200 4.151 4.350 0.000 0.000 0.715 180 T C -1.092 173.735 174.700 0.213 0.000 0.976 180 T CA 0.278 62.470 62.100 0.153 0.000 3.779 180 T CB -1.279 67.641 68.868 0.088 0.000 2.152 180 T HN 0.738 nan 8.240 nan 0.000 0.403 181 F N 4.828 124.839 119.950 0.102 0.000 2.359 181 F HA 0.388 4.915 4.527 0.000 0.000 0.355 181 F C 1.512 177.394 175.800 0.135 0.000 1.132 181 F CA -1.109 56.979 58.000 0.146 0.000 1.246 181 F CB 0.307 39.392 39.000 0.141 0.000 1.569 181 F HN 0.465 nan 8.300 nan 0.000 0.561 182 K N 2.533 122.905 120.400 -0.047 0.000 2.015 182 K HA -0.206 4.114 4.320 0.000 0.000 0.220 182 K C 0.058 176.627 176.600 -0.052 0.000 1.055 182 K CA 1.842 58.109 56.287 -0.033 0.000 0.951 182 K CB -0.106 32.371 32.500 -0.039 0.000 0.725 182 K HN 0.558 nan 8.250 nan 0.000 0.449 183 R N -0.868 119.493 120.500 -0.232 0.000 2.753 183 R HA 0.249 4.589 4.340 0.000 0.000 0.272 183 R C -1.668 174.442 176.300 -0.317 0.000 1.034 183 R CA -0.881 55.135 56.100 -0.140 0.000 0.869 183 R CB 0.393 30.676 30.300 -0.029 0.000 1.264 183 R HN -0.201 nan 8.270 nan 0.000 0.481 184 K N 2.242 122.603 120.400 -0.066 0.000 2.550 184 K HA 0.086 4.406 4.320 0.000 0.000 0.280 184 K C -1.843 174.576 176.600 -0.301 0.000 0.987 184 K CA -0.705 55.517 56.287 -0.107 0.000 1.048 184 K CB 0.199 32.706 32.500 0.010 0.000 0.879 184 K HN 0.497 nan 8.250 nan 0.000 0.491 185 P HA -0.003 nan 4.420 nan 0.000 0.271 185 P C -0.500 176.634 177.300 -0.276 0.000 1.220 185 P CA 0.059 62.776 63.100 -0.638 0.000 0.768 185 P CB 0.878 31.685 31.700 -1.488 0.000 0.848 186 E N 2.579 122.710 120.200 -0.114 0.000 2.319 186 E HA 0.079 4.429 4.350 0.000 0.000 0.268 186 E C 1.278 177.859 176.600 -0.032 0.000 1.050 186 E CA -0.578 55.791 56.400 -0.052 0.000 0.878 186 E CB 0.922 30.617 29.700 -0.007 0.000 1.066 186 E HN 0.249 nan 8.360 nan 0.000 0.406 187 R N 1.642 122.130 120.500 -0.020 0.000 2.153 187 R HA -0.200 4.140 4.340 0.000 0.000 0.252 187 R C 1.819 178.132 176.300 0.023 0.000 1.158 187 R CA 2.369 58.468 56.100 -0.001 0.000 0.975 187 R CB -0.516 29.788 30.300 0.007 0.000 0.871 187 R HN 0.461 nan 8.270 nan 0.000 0.450 188 S N 0.468 116.185 115.700 0.028 0.000 2.387 188 S HA -0.174 4.296 4.470 0.000 0.000 0.230 188 S C 1.221 175.863 174.600 0.069 0.000 1.035 188 S CA 1.656 59.881 58.200 0.042 0.000 1.014 188 S CB -0.380 62.843 63.200 0.039 0.000 0.836 188 S HN 0.463 nan 8.310 nan 0.000 0.466 189 D N 1.522 121.981 120.400 0.100 0.000 2.146 189 D HA 0.088 4.728 4.640 0.000 0.000 0.209 189 D C 1.958 178.372 176.300 0.191 0.000 0.973 189 D CA 0.562 54.676 54.000 0.189 0.000 0.860 189 D CB -0.682 40.331 40.800 0.355 0.000 1.015 189 D HN 0.261 nan 8.370 nan 0.000 0.465 190 L N 1.800 123.094 121.223 0.119 0.000 2.263 190 L HA -0.103 4.237 4.340 0.000 0.000 0.216 190 L C 0.695 177.611 176.870 0.078 0.000 1.111 190 L CA 0.272 55.165 54.840 0.088 0.000 0.773 190 L CB -0.823 41.236 42.059 -0.001 0.000 0.906 190 L HN -0.007 nan 8.230 nan 0.000 0.439 191 S N -0.056 115.683 115.700 0.065 0.000 2.806 191 S HA 0.189 4.659 4.470 0.000 0.000 0.334 191 S C 0.039 174.664 174.600 0.041 0.000 1.226 191 S CA 0.033 58.263 58.200 0.049 0.000 1.017 191 S CB 0.418 63.647 63.200 0.048 0.000 0.712 191 S HN 0.418 nan 8.310 nan 0.000 0.491 192 A N 1.541 124.378 122.820 0.028 0.000 2.428 192 A HA 0.527 4.847 4.320 0.000 0.000 0.304 192 A C -0.569 177.020 177.584 0.009 0.000 1.085 192 A CA -0.516 51.528 52.037 0.010 0.000 0.605 192 A CB -0.061 18.934 19.000 -0.008 0.000 1.393 192 A HN 0.684 nan 8.150 nan 0.000 0.541 193 D N 0.822 121.220 120.400 -0.004 0.000 2.344 193 D HA 0.104 4.744 4.640 0.000 0.000 0.242 193 D C 0.015 176.310 176.300 -0.008 0.000 1.159 193 D CA 0.552 54.552 54.000 -0.001 0.000 0.859 193 D CB 0.101 40.897 40.800 -0.007 0.000 0.925 193 D HN 0.428 nan 8.370 nan 0.000 0.510 194 I N 0.815 121.381 120.570 -0.006 0.000 2.291 194 I HA 0.103 4.273 4.170 0.000 0.000 0.290 194 I C -0.644 175.464 176.117 -0.016 0.000 1.050 194 I CA -0.531 60.757 61.300 -0.019 0.000 1.245 194 I CB 0.036 38.028 38.000 -0.013 0.000 1.405 194 I HN -0.275 nan 8.210 nan 0.000 0.478 195 N N 7.797 126.463 118.700 -0.057 0.000 2.968 195 N HA -0.001 4.739 4.740 0.000 0.000 0.271 195 N C 1.242 176.599 175.510 -0.255 0.000 1.174 195 N CA -0.316 52.676 53.050 -0.096 0.000 1.096 195 N CB 0.514 38.907 38.487 -0.158 0.000 1.403 195 N HN 0.643 nan 8.380 nan 0.000 0.522 196 E N 1.676 121.832 120.200 -0.074 0.000 2.108 196 E HA -0.406 3.944 4.350 0.000 0.000 0.203 196 E C 1.265 177.814 176.600 -0.085 0.000 1.022 196 E CA 2.019 58.390 56.400 -0.048 0.000 0.823 196 E CB -0.653 29.069 29.700 0.037 0.000 0.744 196 E HN 0.819 nan 8.360 nan 0.000 0.456 197 H N 0.823 119.901 119.070 0.014 0.000 2.437 197 H HA -0.122 4.434 4.556 0.000 0.000 0.296 197 H C 2.225 177.552 175.328 -0.002 0.000 1.121 197 H CA 1.709 57.766 56.048 0.015 0.000 1.255 197 H CB -0.685 29.082 29.762 0.009 0.000 1.366 197 H HN 0.165 nan 8.280 nan 0.000 0.512 198 L N -0.020 120.807 121.223 -0.660 0.000 1.988 198 L HA -0.115 4.225 4.340 0.000 0.000 0.207 198 L C 2.824 179.558 176.870 -0.227 0.000 1.071 198 L CA 1.674 56.278 54.840 -0.394 0.000 0.744 198 L CB -0.423 41.369 42.059 -0.445 0.000 0.893 198 L HN 0.459 nan 8.230 nan 0.000 0.433 199 I N -1.121 119.308 120.570 -0.235 0.000 2.127 199 I HA -0.293 3.877 4.170 0.000 0.000 0.241 199 I C 2.484 178.477 176.117 -0.207 0.000 1.075 199 I CA 1.647 62.791 61.300 -0.260 0.000 1.334 199 I CB -0.132 37.730 38.000 -0.231 0.000 1.040 199 I HN 0.065 nan 8.210 nan 0.000 0.405 200 V N 1.511 121.407 119.914 -0.030 0.000 2.527 200 V HA -0.324 3.796 4.120 0.000 0.000 0.255 200 V C 2.272 178.396 176.094 0.050 0.000 1.081 200 V CA 2.596 64.979 62.300 0.138 0.000 1.092 200 V CB -0.664 31.307 31.823 0.247 0.000 0.673 200 V HN 0.601 nan 8.190 nan 0.000 0.470 201 E N -0.639 119.549 120.200 -0.019 0.000 2.033 201 E HA -0.145 4.205 4.350 0.000 0.000 0.189 201 E C 2.087 178.642 176.600 -0.075 0.000 0.979 201 E CA 1.179 57.572 56.400 -0.012 0.000 0.802 201 E CB -0.279 29.423 29.700 0.003 0.000 0.763 201 E HN 0.518 nan 8.360 nan 0.000 0.449 202 L N 0.829 121.956 121.223 -0.161 0.000 2.021 202 L HA -0.226 4.114 4.340 0.000 0.000 0.215 202 L C 1.533 178.275 176.870 -0.213 0.000 1.074 202 L CA 1.772 56.495 54.840 -0.196 0.000 0.760 202 L CB -0.705 41.154 42.059 -0.332 0.000 0.889 202 L HN 0.188 nan 8.230 nan 0.000 0.433 203 Y N -0.506 119.562 120.300 -0.386 0.000 2.570 203 Y HA -0.018 4.532 4.550 -0.000 0.000 0.358 203 Y C 1.179 176.884 175.900 -0.326 0.000 1.185 203 Y CA 0.098 57.874 58.100 -0.540 0.000 1.299 203 Y CB -0.272 37.411 38.460 -1.295 0.000 1.219 203 Y HN 0.536 nan 8.280 nan 0.000 0.482 204 S N -2.471 113.218 115.700 -0.017 0.000 2.933 204 S HA 0.076 4.546 4.470 0.000 0.000 0.236 204 S C -0.129 174.482 174.600 0.017 0.000 0.836 204 S CA -0.839 57.382 58.200 0.035 0.000 1.298 204 S CB -0.217 63.031 63.200 0.080 0.000 1.243 204 S HN 0.253 nan 8.310 nan 0.000 0.607 205 K N 0.000 120.399 120.400 -0.001 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 205 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543