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 3grp_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMFKLTGRKA LVTGATGGIG EAIARCFHAQ GAIVGLHGTR EDKLKEIAAD DATA SEQUENCE LGKDVFVFSA NLSDRKSIKQ LAEVAEREME GIDILVNNXX XXXXXXXXXX DATA SEQUENCE QDQDWDDVLA VNLTAASTLT RELIHSMMRR RYGRIINITS IXXXXXXXXQ DATA SEQUENCE TNYCAAKAGL IGFSKALAQE IASRNITVNC IAPGFIKXXX XXXXXXXXKE DATA SEQUENCE AIMAMIPMKR MGIGEEIAFA TVYLASDEAA YLTGQTLHIN GGMA 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.577 174.600 -0.039 0.000 1.055 0 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 0 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 1 M N 2.208 121.777 119.600 -0.050 0.000 2.219 1 M HA 0.438 4.924 4.480 0.011 0.000 0.353 1 M C -0.471 175.804 176.300 -0.042 0.000 1.304 1 M CA 0.633 55.811 55.300 -0.205 0.000 1.115 1 M CB -0.435 32.022 32.600 -0.239 0.000 1.664 1 M HN 0.432 nan 8.290 nan 0.000 0.459 2 F N 0.995 120.970 119.950 0.042 0.000 2.884 2 F HA -0.262 4.271 4.527 0.011 0.000 0.294 2 F C 0.315 176.130 175.800 0.025 0.000 0.723 2 F CA 0.190 58.224 58.000 0.056 0.000 1.294 2 F CB -1.349 37.705 39.000 0.091 0.000 1.551 2 F HN 0.483 nan 8.300 nan 0.000 0.363 3 K N 1.395 121.855 120.400 0.099 0.000 2.202 3 K HA 0.512 4.838 4.320 0.011 0.000 0.264 3 K C 0.753 177.357 176.600 0.007 0.000 1.010 3 K CA -0.293 56.024 56.287 0.049 0.000 0.940 3 K CB 0.833 33.342 32.500 0.015 0.000 0.983 3 K HN 0.287 nan 8.250 nan 0.000 0.475 4 L N 1.776 122.983 121.223 -0.026 0.000 3.202 4 L HA 0.119 4.466 4.340 0.011 0.000 0.278 4 L C -0.087 176.748 176.870 -0.058 0.000 1.268 4 L CA -0.215 54.580 54.840 -0.074 0.000 1.034 4 L CB 0.544 42.493 42.059 -0.184 0.000 1.407 4 L HN 0.473 nan 8.230 nan 0.000 0.581 5 T N 0.875 115.404 114.554 -0.041 0.000 2.822 5 T HA 0.201 4.558 4.350 0.011 0.000 0.288 5 T C 1.369 176.048 174.700 -0.035 0.000 0.991 5 T CA 1.073 63.152 62.100 -0.036 0.000 1.176 5 T CB 0.769 69.618 68.868 -0.032 0.000 0.951 5 T HN 0.665 nan 8.240 nan 0.000 0.526 6 G N 3.052 111.840 108.800 -0.021 0.000 2.205 6 G HA2 -0.261 3.706 3.960 0.011 0.000 0.261 6 G HA3 -0.261 3.706 3.960 0.011 0.000 0.261 6 G C 0.346 175.243 174.900 -0.004 0.000 0.980 6 G CA -0.418 44.676 45.100 -0.009 0.000 0.632 6 G HN 0.634 nan 8.290 nan 0.000 0.533 7 R N 0.379 120.872 120.500 -0.012 0.000 2.543 7 R HA 0.488 4.834 4.340 0.011 0.000 0.277 7 R C 0.111 176.432 176.300 0.036 0.000 1.074 7 R CA -0.161 55.943 56.100 0.006 0.000 1.076 7 R CB 0.618 30.915 30.300 -0.005 0.000 0.993 7 R HN 0.195 nan 8.270 nan 0.000 0.459 8 K N 1.149 121.580 120.400 0.052 0.000 2.234 8 K HA 0.478 4.804 4.320 0.011 0.000 0.277 8 K C -0.629 176.022 176.600 0.086 0.000 1.038 8 K CA -0.114 56.211 56.287 0.062 0.000 0.888 8 K CB 1.854 34.366 32.500 0.019 0.000 1.091 8 K HN 0.688 nan 8.250 nan 0.000 0.467 9 A N 3.157 126.064 122.820 0.145 0.000 2.356 9 A HA 0.621 4.948 4.320 0.011 0.000 0.310 9 A C -1.621 176.087 177.584 0.207 0.000 1.075 9 A CA -0.740 51.428 52.037 0.218 0.000 0.746 9 A CB 0.746 19.996 19.000 0.416 0.000 1.221 9 A HN 0.582 nan 8.150 nan 0.000 0.443 10 L N 3.591 124.902 121.223 0.146 0.000 2.287 10 L HA 0.671 5.018 4.340 0.011 0.000 0.287 10 L C -1.011 175.921 176.870 0.103 0.000 1.022 10 L CA -0.181 54.728 54.840 0.116 0.000 0.814 10 L CB 1.557 43.622 42.059 0.010 0.000 1.217 10 L HN 0.400 nan 8.230 nan 0.000 0.420 11 V N 3.985 123.967 119.914 0.114 0.000 2.357 11 V HA 0.482 4.609 4.120 0.011 0.000 0.284 11 V C 0.453 176.604 176.094 0.095 0.000 1.018 11 V CA -0.407 61.921 62.300 0.047 0.000 0.841 11 V CB 1.344 33.148 31.823 -0.031 0.000 0.991 11 V HN 0.882 nan 8.190 nan 0.000 0.437 12 T N 0.815 115.410 114.554 0.068 0.000 2.899 12 T HA 0.548 4.905 4.350 0.011 0.000 0.284 12 T C 1.068 175.857 174.700 0.149 0.000 1.004 12 T CA 0.276 62.469 62.100 0.155 0.000 1.043 12 T CB 1.391 70.265 68.868 0.010 0.000 1.013 12 T HN 1.876 nan 8.240 nan 0.000 0.518 13 G N 0.537 109.482 108.800 0.243 0.000 2.323 13 G HA2 -0.064 3.902 3.960 0.011 0.000 0.292 13 G HA3 -0.064 3.902 3.960 0.011 0.000 0.292 13 G C 0.765 175.681 174.900 0.027 0.000 1.040 13 G CA 0.104 45.259 45.100 0.091 0.000 0.942 13 G HN 1.528 nan 8.290 nan 0.000 0.506 14 A N -0.951 121.885 122.820 0.026 0.000 2.238 14 A HA 0.382 4.708 4.320 0.011 0.000 0.208 14 A C 2.124 179.693 177.584 -0.025 0.000 1.177 14 A CA 2.085 54.120 52.037 -0.004 0.000 0.804 14 A CB -0.168 18.844 19.000 0.019 0.000 0.823 14 A HN 0.915 nan 8.150 nan 0.000 0.482 15 T N -1.220 113.314 114.554 -0.033 0.000 3.023 15 T HA 0.354 4.710 4.350 0.011 0.000 0.266 15 T C 0.863 175.543 174.700 -0.035 0.000 1.093 15 T CA 1.491 63.567 62.100 -0.041 0.000 1.129 15 T CB -0.165 68.671 68.868 -0.053 0.000 0.899 15 T HN 0.636 nan 8.240 nan 0.000 0.491 16 G N -1.938 106.843 108.800 -0.032 0.000 2.663 16 G HA2 0.517 4.483 3.960 0.011 0.000 0.299 16 G HA3 0.517 4.483 3.960 0.011 0.000 0.299 16 G C 0.373 175.252 174.900 -0.035 0.000 1.372 16 G CA -0.180 44.901 45.100 -0.031 0.000 0.781 16 G HN 0.552 nan 8.290 nan 0.000 0.491 17 G N -0.466 108.313 108.800 -0.035 0.000 2.651 17 G HA2 -0.314 3.652 3.960 0.011 0.000 0.315 17 G HA3 -0.314 3.652 3.960 0.011 0.000 0.315 17 G C 1.349 176.215 174.900 -0.055 0.000 1.258 17 G CA 0.972 46.048 45.100 -0.040 0.000 1.002 17 G HN 1.154 nan 8.290 nan 0.000 0.551 18 I N 1.899 122.434 120.570 -0.059 0.000 2.315 18 I HA 0.000 4.177 4.170 0.011 0.000 0.248 18 I C 3.087 179.147 176.117 -0.094 0.000 1.117 18 I CA 1.671 62.924 61.300 -0.079 0.000 1.404 18 I CB -0.683 37.274 38.000 -0.072 0.000 1.071 18 I HN 0.614 nan 8.210 nan 0.000 0.419 19 G N 0.205 108.960 108.800 -0.075 0.000 2.446 19 G HA2 -0.306 3.660 3.960 0.011 0.000 0.217 19 G HA3 -0.306 3.660 3.960 0.011 0.000 0.217 19 G C 1.539 176.388 174.900 -0.085 0.000 1.168 19 G CA 0.898 45.950 45.100 -0.079 0.000 0.771 19 G HN 0.449 nan 8.290 nan 0.000 0.551 20 E N 0.496 120.657 120.200 -0.064 0.000 2.077 20 E HA -0.041 4.315 4.350 0.011 0.000 0.193 20 E C 2.766 179.325 176.600 -0.068 0.000 0.989 20 E CA 0.957 57.324 56.400 -0.057 0.000 0.800 20 E CB -0.244 29.429 29.700 -0.045 0.000 0.746 20 E HN 0.336 nan 8.360 nan 0.000 0.452 21 A N 0.977 123.746 122.820 -0.085 0.000 1.933 21 A HA -0.152 4.174 4.320 0.011 0.000 0.218 21 A C 2.132 179.644 177.584 -0.121 0.000 1.175 21 A CA 1.242 53.219 52.037 -0.101 0.000 0.628 21 A CB -0.536 18.384 19.000 -0.133 0.000 0.814 21 A HN 0.325 nan 8.150 nan 0.000 0.444 22 I N -0.365 120.100 120.570 -0.176 0.000 2.202 22 I HA -0.249 3.928 4.170 0.011 0.000 0.242 22 I C 2.999 178.921 176.117 -0.324 0.000 1.091 22 I CA 0.972 62.087 61.300 -0.307 0.000 1.368 22 I CB -0.370 37.374 38.000 -0.427 0.000 1.058 22 I HN 0.346 nan 8.210 nan 0.000 0.410 23 A N 0.957 123.657 122.820 -0.200 0.000 1.892 23 A HA -0.250 4.076 4.320 0.011 0.000 0.218 23 A C 2.398 180.028 177.584 0.076 0.000 1.188 23 A CA 1.817 53.821 52.037 -0.056 0.000 0.631 23 A CB -0.659 18.331 19.000 -0.017 0.000 0.822 23 A HN 0.330 nan 8.150 nan 0.000 0.447 24 R N -1.607 118.919 120.500 0.044 0.000 2.092 24 R HA -0.116 4.230 4.340 0.011 0.000 0.231 24 R C 2.344 178.754 176.300 0.183 0.000 1.119 24 R CA 1.315 57.472 56.100 0.095 0.000 0.970 24 R CB -0.781 29.542 30.300 0.039 0.000 0.864 24 R HN 0.646 nan 8.270 nan 0.000 0.440 25 C N 0.146 119.544 119.300 0.164 0.000 2.453 25 C HA -0.067 4.400 4.460 0.011 0.000 0.277 25 C C 2.392 177.619 174.990 0.395 0.000 1.262 25 C CA 0.361 59.532 59.018 0.255 0.000 1.718 25 C CB -1.023 26.850 27.740 0.222 0.000 2.031 25 C HN 0.387 nan 8.230 nan 0.000 0.480 26 F N 0.631 120.657 119.950 0.127 0.000 2.120 26 F HA -0.112 4.422 4.527 0.011 0.000 0.300 26 F C 2.300 178.181 175.800 0.136 0.000 1.095 26 F CA 2.180 60.255 58.000 0.126 0.000 1.249 26 F CB -1.581 37.490 39.000 0.118 0.000 0.995 26 F HN 0.467 nan 8.300 nan 0.000 0.480 27 H N -0.309 118.922 119.070 0.269 0.000 2.353 27 H HA -0.036 4.527 4.556 0.011 0.000 0.300 27 H C 2.171 177.578 175.328 0.132 0.000 1.090 27 H CA 1.690 57.839 56.048 0.168 0.000 1.327 27 H CB -0.197 29.642 29.762 0.130 0.000 1.383 27 H HN 0.106 nan 8.280 nan 0.000 0.508 28 A N 0.218 123.162 122.820 0.207 0.000 1.978 28 A HA -0.162 4.164 4.320 0.011 0.000 0.220 28 A C 1.988 179.610 177.584 0.063 0.000 1.170 28 A CA 1.600 53.715 52.037 0.129 0.000 0.636 28 A CB -0.213 18.893 19.000 0.178 0.000 0.810 28 A HN 0.526 nan 8.150 nan 0.000 0.448 29 Q N -1.430 118.420 119.800 0.084 0.000 2.365 29 Q HA 0.205 4.551 4.340 0.011 0.000 0.203 29 Q C 1.087 177.082 176.000 -0.008 0.000 0.929 29 Q CA 0.725 56.558 55.803 0.051 0.000 0.948 29 Q CB 0.207 28.987 28.738 0.070 0.000 1.043 29 Q HN 0.983 nan 8.270 nan 0.000 0.505 30 G N 0.335 109.105 108.800 -0.050 0.000 2.157 30 G HA2 -0.255 3.712 3.960 0.011 0.000 0.239 30 G HA3 -0.255 3.712 3.960 0.011 0.000 0.239 30 G C 0.334 175.203 174.900 -0.051 0.000 0.982 30 G CA 0.041 45.095 45.100 -0.076 0.000 0.650 30 G HN 0.559 nan 8.290 nan 0.000 0.527 31 A N 0.080 122.887 122.820 -0.023 0.000 2.407 31 A HA 0.670 4.996 4.320 0.011 0.000 0.248 31 A C 0.636 178.279 177.584 0.099 0.000 1.082 31 A CA -0.031 52.020 52.037 0.024 0.000 0.785 31 A CB 0.284 19.293 19.000 0.015 0.000 1.020 31 A HN 0.770 nan 8.150 nan 0.000 0.489 32 I N 2.928 123.573 120.570 0.126 0.000 2.337 32 I HA 0.246 4.423 4.170 0.011 0.000 0.291 32 I C 0.003 176.277 176.117 0.261 0.000 1.046 32 I CA -0.289 61.136 61.300 0.209 0.000 1.324 32 I CB 0.855 38.978 38.000 0.204 0.000 1.409 32 I HN 0.486 nan 8.210 nan 0.000 0.494 33 V N 3.341 123.452 119.914 0.329 0.000 2.435 33 V HA 0.830 4.956 4.120 0.011 0.000 0.290 33 V C 0.271 176.584 176.094 0.365 0.000 1.030 33 V CA -0.429 62.068 62.300 0.328 0.000 0.881 33 V CB 1.235 33.247 31.823 0.316 0.000 0.983 33 V HN 0.756 nan 8.190 nan 0.000 0.445 34 G N 5.123 114.127 108.800 0.340 0.000 2.335 34 G HA2 0.634 4.601 3.960 0.011 0.000 0.316 34 G HA3 0.634 4.601 3.960 0.011 0.000 0.316 34 G C -0.800 174.310 174.900 0.350 0.000 1.129 34 G CA -0.818 44.546 45.100 0.441 0.000 0.899 34 G HN 0.865 nan 8.290 nan 0.000 0.448 35 L N 3.641 125.038 121.223 0.291 0.000 2.280 35 L HA 0.391 4.738 4.340 0.011 0.000 0.287 35 L C 0.182 177.213 176.870 0.269 0.000 1.023 35 L CA -1.051 53.911 54.840 0.203 0.000 0.819 35 L CB 1.414 43.526 42.059 0.088 0.000 1.212 35 L HN 0.573 nan 8.230 nan 0.000 0.420 36 H N 2.736 121.913 119.070 0.179 0.000 2.499 36 H HA 0.822 5.385 4.556 0.011 0.000 0.340 36 H C -0.691 174.683 175.328 0.077 0.000 1.148 36 H CA -0.054 56.090 56.048 0.159 0.000 1.215 36 H CB 2.233 32.076 29.762 0.134 0.000 1.529 36 H HN 0.711 nan 8.280 nan 0.000 0.510 37 G N 1.121 109.369 108.800 -0.921 0.000 2.488 37 G HA2 0.147 4.113 3.960 0.011 0.000 0.301 37 G HA3 0.147 4.113 3.960 0.011 0.000 0.301 37 G C -0.034 174.545 174.900 -0.536 0.000 1.339 37 G CA 0.012 44.732 45.100 -0.634 0.000 0.803 37 G HN 0.541 nan 8.290 nan 0.000 0.482 38 T N -1.513 112.898 114.554 -0.239 0.000 3.014 38 T HA 0.253 4.610 4.350 0.011 0.000 0.250 38 T C 0.954 175.607 174.700 -0.079 0.000 1.060 38 T CA 0.101 62.130 62.100 -0.119 0.000 1.040 38 T CB 0.277 69.115 68.868 -0.050 0.000 0.971 38 T HN 0.293 nan 8.240 nan 0.000 0.497 39 R N 1.851 122.302 120.500 -0.082 0.000 2.391 39 R HA 0.344 4.690 4.340 0.011 0.000 0.310 39 R C 0.765 177.030 176.300 -0.058 0.000 1.174 39 R CA -0.170 55.896 56.100 -0.056 0.000 1.118 39 R CB 0.679 30.951 30.300 -0.046 0.000 1.134 39 R HN 0.338 nan 8.270 nan 0.000 0.524 40 E N 1.554 121.724 120.200 -0.049 0.000 2.153 40 E HA -0.205 4.151 4.350 0.011 0.000 0.194 40 E C 0.482 177.056 176.600 -0.043 0.000 0.988 40 E CA 1.634 58.006 56.400 -0.047 0.000 0.811 40 E CB 0.374 30.054 29.700 -0.034 0.000 0.746 40 E HN 0.477 nan 8.360 nan 0.000 0.466 41 D N 0.169 120.547 120.400 -0.037 0.000 2.117 41 D HA -0.142 4.504 4.640 0.011 0.000 0.198 41 D C 1.698 177.976 176.300 -0.037 0.000 0.982 41 D CA 0.756 54.736 54.000 -0.034 0.000 0.828 41 D CB -0.158 40.625 40.800 -0.027 0.000 0.967 41 D HN 0.009 nan 8.370 nan 0.000 0.464 42 K N 0.428 120.805 120.400 -0.038 0.000 2.057 42 K HA -0.029 4.298 4.320 0.011 0.000 0.207 42 K C 2.280 178.853 176.600 -0.045 0.000 1.049 42 K CA 0.382 56.646 56.287 -0.039 0.000 0.931 42 K CB -0.425 32.052 32.500 -0.039 0.000 0.714 42 K HN 0.236 nan 8.250 nan 0.000 0.440 43 L N 0.684 121.876 121.223 -0.051 0.000 2.046 43 L HA -0.216 4.130 4.340 0.011 0.000 0.208 43 L C 2.366 179.203 176.870 -0.055 0.000 1.077 43 L CA 1.490 56.298 54.840 -0.054 0.000 0.747 43 L CB -0.272 41.749 42.059 -0.062 0.000 0.896 43 L HN 0.131 nan 8.230 nan 0.000 0.432 44 K N -0.286 120.080 120.400 -0.056 0.000 2.155 44 K HA -0.134 4.193 4.320 0.011 0.000 0.203 44 K C 1.975 178.543 176.600 -0.054 0.000 1.052 44 K CA 0.951 57.203 56.287 -0.059 0.000 0.948 44 K CB -0.012 32.455 32.500 -0.056 0.000 0.728 44 K HN 0.316 nan 8.250 nan 0.000 0.448 45 E N 0.851 121.023 120.200 -0.047 0.000 2.058 45 E HA -0.194 4.163 4.350 0.011 0.000 0.194 45 E C 1.973 178.543 176.600 -0.049 0.000 0.997 45 E CA 1.197 57.571 56.400 -0.043 0.000 0.801 45 E CB -0.107 29.572 29.700 -0.036 0.000 0.746 45 E HN 0.264 nan 8.360 nan 0.000 0.450 46 I N 0.915 121.455 120.570 -0.050 0.000 2.202 46 I HA -0.249 3.927 4.170 0.011 0.000 0.242 46 I C 2.558 178.631 176.117 -0.074 0.000 1.091 46 I CA 0.884 62.151 61.300 -0.056 0.000 1.368 46 I CB -0.322 37.649 38.000 -0.047 0.000 1.058 46 I HN 0.079 nan 8.210 nan 0.000 0.410 47 A N 0.912 123.690 122.820 -0.069 0.000 1.883 47 A HA -0.237 4.090 4.320 0.011 0.000 0.217 47 A C 2.555 180.084 177.584 -0.091 0.000 1.186 47 A CA 2.166 54.155 52.037 -0.080 0.000 0.624 47 A CB -1.010 17.943 19.000 -0.079 0.000 0.822 47 A HN 0.438 nan 8.150 nan 0.000 0.444 48 A N -0.348 122.427 122.820 -0.076 0.000 1.908 48 A HA -0.219 4.107 4.320 0.011 0.000 0.218 48 A C 1.863 179.405 177.584 -0.069 0.000 1.181 48 A CA 2.262 54.259 52.037 -0.067 0.000 0.627 48 A CB -0.765 18.203 19.000 -0.053 0.000 0.818 48 A HN 0.538 nan 8.150 nan 0.000 0.445 49 D N -0.821 119.535 120.400 -0.073 0.000 2.117 49 D HA -0.126 4.521 4.640 0.011 0.000 0.197 49 D C 1.730 177.964 176.300 -0.111 0.000 0.987 49 D CA 0.986 54.942 54.000 -0.072 0.000 0.829 49 D CB -0.086 40.676 40.800 -0.062 0.000 0.961 49 D HN 0.198 nan 8.370 nan 0.000 0.460 50 L N -0.125 120.984 121.223 -0.191 0.000 2.005 50 L HA 0.131 4.477 4.340 0.011 0.000 0.207 50 L C 2.392 179.113 176.870 -0.249 0.000 1.072 50 L CA 2.084 56.677 54.840 -0.413 0.000 0.744 50 L CB -1.278 40.405 42.059 -0.626 0.000 0.895 50 L HN 0.403 nan 8.230 nan 0.000 0.433 51 G N -0.867 107.855 108.800 -0.130 0.000 2.176 51 G HA2 -0.316 3.651 3.960 0.011 0.000 0.253 51 G HA3 -0.316 3.651 3.960 0.011 0.000 0.253 51 G C 0.522 175.435 174.900 0.022 0.000 0.979 51 G CA 0.522 45.599 45.100 -0.037 0.000 0.641 51 G HN 0.422 nan 8.290 nan 0.000 0.530 52 K N 0.527 120.983 120.400 0.092 0.000 2.565 52 K HA 0.439 4.766 4.320 0.011 0.000 0.251 52 K C -1.009 175.689 176.600 0.164 0.000 0.956 52 K CA -0.334 56.031 56.287 0.130 0.000 0.809 52 K CB 0.877 33.475 32.500 0.164 0.000 1.267 52 K HN -0.025 nan 8.250 nan 0.000 0.438 53 D N 1.337 121.774 120.400 0.062 0.000 2.812 53 D HA -0.134 4.513 4.640 0.011 0.000 0.237 53 D C -1.057 175.321 176.300 0.131 0.000 1.162 53 D CA 0.878 54.924 54.000 0.076 0.000 0.740 53 D CB -0.808 40.076 40.800 0.140 0.000 1.000 53 D HN 0.181 nan 8.370 nan 0.000 0.416 54 V N 0.783 120.675 119.914 -0.036 0.000 2.735 54 V HA 0.667 4.794 4.120 0.011 0.000 0.310 54 V C 0.154 176.120 176.094 -0.212 0.000 1.061 54 V CA -0.822 61.494 62.300 0.027 0.000 0.913 54 V CB 2.066 33.886 31.823 -0.005 0.000 1.005 54 V HN 0.120 nan 8.190 nan 0.000 0.428 55 F N 2.179 122.100 119.950 -0.048 0.000 2.561 55 F HA 0.786 5.321 4.527 0.012 0.000 0.321 55 F C -0.112 175.451 175.800 -0.396 0.000 1.065 55 F CA -1.056 56.797 58.000 -0.245 0.000 0.934 55 F CB 2.236 41.111 39.000 -0.208 0.000 1.215 55 F HN 0.151 nan 8.300 nan 0.000 0.471 56 V N 2.689 122.318 119.914 -0.476 0.000 2.656 56 V HA 0.514 4.640 4.120 0.011 0.000 0.307 56 V C -1.129 174.568 176.094 -0.663 0.000 1.051 56 V CA -0.982 61.082 62.300 -0.392 0.000 0.893 56 V CB 1.996 33.703 31.823 -0.194 0.000 0.999 56 V HN 0.540 nan 8.190 nan 0.000 0.426 57 F N 1.801 121.813 119.950 0.103 0.000 2.561 57 F HA 0.576 5.110 4.527 0.012 0.000 0.313 57 F C 0.313 176.165 175.800 0.087 0.000 1.126 57 F CA -0.483 57.587 58.000 0.116 0.000 0.918 57 F CB 2.338 41.433 39.000 0.157 0.000 1.199 57 F HN 0.354 nan 8.300 nan 0.000 0.444 58 S N 1.846 117.694 115.700 0.246 0.000 2.509 58 S HA 0.927 5.404 4.470 0.011 0.000 0.297 58 S C -0.830 173.913 174.600 0.239 0.000 1.118 58 S CA -0.325 57.957 58.200 0.138 0.000 1.074 58 S CB 1.329 64.566 63.200 0.061 0.000 1.038 58 S HN 0.876 nan 8.310 nan 0.000 0.498 59 A N 3.258 126.246 122.820 0.281 0.000 2.590 59 A HA 0.493 4.820 4.320 0.011 0.000 0.296 59 A C -1.206 176.529 177.584 0.252 0.000 1.050 59 A CA -0.857 51.330 52.037 0.250 0.000 0.697 59 A CB 0.843 19.955 19.000 0.188 0.000 1.277 59 A HN 0.658 nan 8.150 nan 0.000 0.411 60 N N 2.150 120.920 118.700 0.117 0.000 2.415 60 N HA 0.261 5.008 4.740 0.011 0.000 0.250 60 N C 0.551 176.085 175.510 0.039 0.000 1.127 60 N CA -0.409 52.686 53.050 0.076 0.000 0.945 60 N CB -0.023 38.488 38.487 0.040 0.000 1.196 60 N HN 0.573 nan 8.380 nan 0.000 0.499 61 L N 1.574 122.820 121.223 0.039 0.000 2.549 61 L HA -0.030 4.317 4.340 0.011 0.000 0.229 61 L C 1.375 178.223 176.870 -0.037 0.000 1.158 61 L CA 0.424 55.247 54.840 -0.028 0.000 0.842 61 L CB -0.178 41.857 42.059 -0.040 0.000 0.952 61 L HN 0.448 nan 8.230 nan 0.000 0.452 62 S N -1.456 114.233 115.700 -0.019 0.000 2.562 62 S HA -0.028 4.448 4.470 0.011 0.000 0.221 62 S C 0.411 174.995 174.600 -0.028 0.000 0.975 62 S CA 0.170 58.352 58.200 -0.030 0.000 0.918 62 S CB -0.146 63.042 63.200 -0.020 0.000 0.772 62 S HN 0.327 nan 8.310 nan 0.000 0.531 63 D N 0.825 121.212 120.400 -0.022 0.000 2.381 63 D HA 0.284 4.930 4.640 0.011 0.000 0.235 63 D C 0.858 177.142 176.300 -0.027 0.000 1.068 63 D CA -0.574 53.415 54.000 -0.018 0.000 0.832 63 D CB 0.873 41.669 40.800 -0.006 0.000 1.101 63 D HN -0.103 nan 8.370 nan 0.000 0.515 64 R N 3.361 123.843 120.500 -0.030 0.000 2.083 64 R HA -0.147 4.200 4.340 0.011 0.000 0.237 64 R C 1.296 177.579 176.300 -0.029 0.000 1.137 64 R CA 1.510 57.589 56.100 -0.036 0.000 0.951 64 R CB 0.182 30.463 30.300 -0.031 0.000 0.851 64 R HN 0.370 nan 8.270 nan 0.000 0.434 65 K N -0.355 120.034 120.400 -0.018 0.000 2.097 65 K HA -0.089 4.237 4.320 0.011 0.000 0.205 65 K C 2.226 178.819 176.600 -0.012 0.000 1.050 65 K CA 1.411 57.690 56.287 -0.012 0.000 0.938 65 K CB -0.202 32.295 32.500 -0.006 0.000 0.718 65 K HN 0.092 nan 8.250 nan 0.000 0.442 66 S N 1.147 116.841 115.700 -0.010 0.000 2.399 66 S HA -0.091 4.386 4.470 0.011 0.000 0.231 66 S C 1.900 176.486 174.600 -0.023 0.000 1.022 66 S CA 0.866 59.064 58.200 -0.004 0.000 0.983 66 S CB -0.160 63.044 63.200 0.008 0.000 0.803 66 S HN 0.185 nan 8.310 nan 0.000 0.480 67 I N 1.035 121.578 120.570 -0.045 0.000 2.286 67 I HA -0.148 4.029 4.170 0.011 0.000 0.245 67 I C 2.487 178.559 176.117 -0.074 0.000 1.104 67 I CA 1.049 62.301 61.300 -0.079 0.000 1.397 67 I CB -0.256 37.690 38.000 -0.090 0.000 1.072 67 I HN 0.233 nan 8.210 nan 0.000 0.417 68 K N 0.489 120.860 120.400 -0.050 0.000 2.063 68 K HA -0.241 4.086 4.320 0.011 0.000 0.208 68 K C 2.115 178.692 176.600 -0.039 0.000 1.048 68 K CA 1.440 57.704 56.287 -0.038 0.000 0.928 68 K CB -0.281 32.208 32.500 -0.019 0.000 0.713 68 K HN 0.446 nan 8.250 nan 0.000 0.442 69 Q N 0.609 120.392 119.800 -0.029 0.000 2.084 69 Q HA -0.153 4.194 4.340 0.011 0.000 0.202 69 Q C 2.228 178.202 176.000 -0.042 0.000 0.978 69 Q CA 1.015 56.806 55.803 -0.020 0.000 0.844 69 Q CB -0.126 28.614 28.738 0.003 0.000 0.898 69 Q HN 0.187 nan 8.270 nan 0.000 0.426 70 L N 0.515 121.700 121.223 -0.065 0.000 2.017 70 L HA -0.141 4.206 4.340 0.011 0.000 0.208 70 L C 2.134 178.869 176.870 -0.225 0.000 1.073 70 L CA 2.192 56.953 54.840 -0.130 0.000 0.745 70 L CB -0.802 41.177 42.059 -0.132 0.000 0.894 70 L HN 0.104 nan 8.230 nan 0.000 0.432 71 A N -0.665 122.054 122.820 -0.168 0.000 1.883 71 A HA -0.255 4.071 4.320 0.011 0.000 0.217 71 A C 2.347 179.848 177.584 -0.138 0.000 1.186 71 A CA 1.890 53.830 52.037 -0.161 0.000 0.624 71 A CB -0.885 18.053 19.000 -0.104 0.000 0.822 71 A HN 0.612 nan 8.150 nan 0.000 0.444 72 E N 0.139 120.286 120.200 -0.088 0.000 2.031 72 E HA -0.139 4.217 4.350 0.011 0.000 0.193 72 E C 2.137 178.700 176.600 -0.063 0.000 0.994 72 E CA 1.793 58.160 56.400 -0.054 0.000 0.800 72 E CB -0.324 29.362 29.700 -0.024 0.000 0.752 72 E HN 0.310 nan 8.360 nan 0.000 0.447 73 V N 1.463 121.336 119.914 -0.068 0.000 2.343 73 V HA -0.247 3.879 4.120 0.011 0.000 0.247 73 V C 2.623 178.658 176.094 -0.098 0.000 1.051 73 V CA 1.856 64.143 62.300 -0.022 0.000 1.036 73 V CB -0.948 30.909 31.823 0.057 0.000 0.654 73 V HN 0.364 nan 8.190 nan 0.000 0.451 74 A N 0.179 122.761 122.820 -0.396 0.000 1.873 74 A HA -0.247 4.080 4.320 0.011 0.000 0.215 74 A C 2.208 179.624 177.584 -0.280 0.000 1.186 74 A CA 1.981 53.631 52.037 -0.645 0.000 0.616 74 A CB -0.555 17.858 19.000 -0.978 0.000 0.823 74 A HN 0.567 nan 8.150 nan 0.000 0.442 75 E N 0.133 120.212 120.200 -0.202 0.000 2.085 75 E HA -0.227 4.130 4.350 0.011 0.000 0.194 75 E C 2.145 178.702 176.600 -0.071 0.000 0.994 75 E CA 1.821 58.152 56.400 -0.115 0.000 0.801 75 E CB -0.243 29.410 29.700 -0.079 0.000 0.743 75 E HN 0.579 nan 8.360 nan 0.000 0.453 76 R N 0.055 120.529 120.500 -0.045 0.000 2.057 76 R HA -0.085 4.261 4.340 0.011 0.000 0.229 76 R C 2.239 178.553 176.300 0.024 0.000 1.136 76 R CA 1.645 57.745 56.100 -0.000 0.000 0.952 76 R CB -0.154 30.159 30.300 0.022 0.000 0.848 76 R HN 0.239 nan 8.270 nan 0.000 0.430 77 E N 0.042 120.274 120.200 0.054 0.000 2.077 77 E HA -0.178 4.179 4.350 0.011 0.000 0.193 77 E C 1.922 178.518 176.600 -0.007 0.000 0.989 77 E CA 1.466 57.949 56.400 0.138 0.000 0.800 77 E CB -0.012 29.884 29.700 0.327 0.000 0.746 77 E HN 0.413 nan 8.360 nan 0.000 0.452 78 M N 0.024 119.461 119.600 -0.273 0.000 2.595 78 M HA -0.002 4.484 4.480 0.011 0.000 0.248 78 M C -0.368 175.845 176.300 -0.146 0.000 1.119 78 M CA 0.591 55.600 55.300 -0.485 0.000 1.079 78 M CB 0.140 32.418 32.600 -0.537 0.000 1.472 78 M HN -0.034 nan 8.290 nan 0.000 0.501 79 E N 0.847 121.010 120.200 -0.061 0.000 2.340 79 E HA -0.118 4.238 4.350 0.011 0.000 0.240 79 E C 0.090 176.679 176.600 -0.019 0.000 1.154 79 E CA 0.306 56.698 56.400 -0.012 0.000 0.717 79 E CB -2.192 27.522 29.700 0.023 0.000 1.250 79 E HN 0.757 nan 8.360 nan 0.000 0.386 80 G N 0.000 108.779 108.800 -0.037 0.000 3.355 80 G HA2 -0.084 3.883 3.960 0.011 0.000 0.686 80 G HA3 -0.084 3.883 3.960 0.011 0.000 0.686 80 G C -0.419 174.466 174.900 -0.026 0.000 1.097 80 G CA -0.511 44.577 45.100 -0.020 0.000 0.881 80 G HN 0.193 nan 8.290 nan 0.000 0.550 81 I N 2.499 123.054 120.570 -0.025 0.000 2.336 81 I HA 0.320 4.497 4.170 0.011 0.000 0.292 81 I C 0.549 176.681 176.117 0.026 0.000 0.991 81 I CA -0.876 60.416 61.300 -0.014 0.000 1.227 81 I CB 1.518 39.490 38.000 -0.046 0.000 1.366 81 I HN 0.533 nan 8.210 nan 0.000 0.466 82 D N 5.819 126.257 120.400 0.063 0.000 2.277 82 D HA 0.227 4.873 4.640 0.011 0.000 0.209 82 D C 0.341 176.671 176.300 0.050 0.000 0.970 82 D CA 1.235 55.306 54.000 0.119 0.000 0.874 82 D CB 0.832 41.767 40.800 0.225 0.000 0.982 82 D HN 0.297 nan 8.370 nan 0.000 0.504 83 I N 1.409 122.013 120.570 0.058 0.000 2.447 83 I HA 0.203 4.380 4.170 0.011 0.000 0.287 83 I C -1.129 175.043 176.117 0.092 0.000 1.023 83 I CA -0.899 60.441 61.300 0.066 0.000 1.083 83 I CB 2.756 40.819 38.000 0.104 0.000 1.245 83 I HN -0.226 nan 8.210 nan 0.000 0.434 84 L N 8.324 129.580 121.223 0.056 0.000 2.287 84 L HA 0.600 4.946 4.340 0.011 0.000 0.287 84 L C -0.859 176.047 176.870 0.059 0.000 1.022 84 L CA -0.365 54.501 54.840 0.044 0.000 0.814 84 L CB 1.586 43.643 42.059 -0.004 0.000 1.217 84 L HN 0.333 nan 8.230 nan 0.000 0.420 85 V N 5.377 125.324 119.914 0.056 0.000 2.328 85 V HA 0.428 4.554 4.120 0.011 0.000 0.278 85 V C -0.187 175.899 176.094 -0.013 0.000 1.021 85 V CA -0.758 61.551 62.300 0.014 0.000 0.838 85 V CB 0.939 32.734 31.823 -0.047 0.000 0.999 85 V HN 0.708 nan 8.190 nan 0.000 0.447 86 N N 4.493 123.184 118.700 -0.015 0.000 2.406 86 N HA 0.264 5.010 4.740 0.011 0.000 0.251 86 N C -0.329 175.164 175.510 -0.028 0.000 1.069 86 N CA 0.042 53.075 53.050 -0.029 0.000 0.947 86 N CB 1.385 39.854 38.487 -0.030 0.000 1.111 86 N HN 0.761 nan 8.380 nan 0.000 0.497 101 D N 0.523 120.963 120.400 0.066 0.000 2.162 101 D HA -0.108 4.538 4.640 0.011 0.000 0.205 101 D C 1.532 177.907 176.300 0.126 0.000 0.964 101 D CA 1.136 55.188 54.000 0.085 0.000 0.847 101 D CB 0.143 40.959 40.800 0.028 0.000 0.988 101 D HN 0.160 nan 8.370 nan 0.000 0.480 102 Q N 1.301 121.147 119.800 0.078 0.000 2.135 102 Q HA -0.170 4.176 4.340 0.011 0.000 0.204 102 Q C 0.958 176.992 176.000 0.058 0.000 0.981 102 Q CA 1.772 57.611 55.803 0.060 0.000 0.856 102 Q CB -0.202 28.558 28.738 0.037 0.000 0.902 102 Q HN 0.218 nan 8.270 nan 0.000 0.425 103 D N -0.759 119.684 120.400 0.071 0.000 2.097 103 D HA -0.164 4.483 4.640 0.011 0.000 0.197 103 D C 1.300 177.616 176.300 0.025 0.000 0.984 103 D CA 1.175 55.201 54.000 0.043 0.000 0.826 103 D CB -0.568 40.272 40.800 0.067 0.000 0.973 103 D HN 0.386 nan 8.370 nan 0.000 0.460 104 W N 2.237 123.495 121.300 -0.069 0.000 2.315 104 W HA -0.213 4.454 4.660 0.011 0.000 0.323 104 W C 1.135 177.598 176.519 -0.093 0.000 1.233 104 W CA 1.603 58.897 57.345 -0.085 0.000 1.267 104 W CB -0.310 29.116 29.460 -0.056 0.000 1.160 104 W HN -0.023 nan 8.180 nan 0.000 0.474 105 D N 0.455 120.930 120.400 0.125 0.000 2.123 105 D HA -0.190 4.456 4.640 0.011 0.000 0.196 105 D C 1.572 177.805 176.300 -0.111 0.000 0.992 105 D CA 1.861 55.874 54.000 0.021 0.000 0.833 105 D CB -0.767 40.083 40.800 0.085 0.000 0.954 105 D HN 0.171 nan 8.370 nan 0.000 0.455 106 D N 0.111 120.454 120.400 -0.096 0.000 2.117 106 D HA -0.082 4.564 4.640 0.011 0.000 0.198 106 D C 2.323 178.503 176.300 -0.201 0.000 0.982 106 D CA 0.366 54.298 54.000 -0.113 0.000 0.828 106 D CB -0.287 40.471 40.800 -0.069 0.000 0.967 106 D HN 0.080 nan 8.370 nan 0.000 0.464 107 V N 1.243 120.967 119.914 -0.316 0.000 2.358 107 V HA -0.168 3.958 4.120 0.011 0.000 0.246 107 V C 2.499 178.324 176.094 -0.449 0.000 1.047 107 V CA 0.924 62.943 62.300 -0.469 0.000 1.035 107 V CB -0.254 31.116 31.823 -0.754 0.000 0.658 107 V HN 0.226 nan 8.190 nan 0.000 0.452 108 L N 0.082 120.991 121.223 -0.523 0.000 2.093 108 L HA -0.126 4.220 4.340 0.011 0.000 0.208 108 L C 2.736 179.443 176.870 -0.272 0.000 1.085 108 L CA 2.270 56.840 54.840 -0.450 0.000 0.755 108 L CB -1.646 40.082 42.059 -0.552 0.000 0.904 108 L HN 0.402 nan 8.230 nan 0.000 0.435 109 A N -0.534 122.157 122.820 -0.215 0.000 1.902 109 A HA -0.130 4.196 4.320 0.011 0.000 0.217 109 A C 2.342 179.842 177.584 -0.139 0.000 1.181 109 A CA 1.879 53.828 52.037 -0.147 0.000 0.623 109 A CB -0.533 18.405 19.000 -0.104 0.000 0.818 109 A HN 0.246 nan 8.150 nan 0.000 0.443 110 V N 0.004 119.833 119.914 -0.141 0.000 2.825 110 V HA -0.042 4.084 4.120 0.011 0.000 0.246 110 V C 1.529 177.556 176.094 -0.111 0.000 1.068 110 V CA 1.561 63.797 62.300 -0.106 0.000 1.088 110 V CB -0.599 31.179 31.823 -0.075 0.000 0.733 110 V HN 0.495 nan 8.190 nan 0.000 0.468 111 N N -0.713 117.897 118.700 -0.149 0.000 2.299 111 N HA 0.144 4.890 4.740 0.011 0.000 0.187 111 N C 1.028 176.452 175.510 -0.143 0.000 1.099 111 N CA 0.415 53.389 53.050 -0.126 0.000 0.867 111 N CB 1.294 39.705 38.487 -0.127 0.000 0.974 111 N HN 0.413 nan 8.380 nan 0.000 0.477 112 L N -1.416 119.698 121.223 -0.181 0.000 2.603 112 L HA 0.259 4.605 4.340 0.011 0.000 0.189 112 L C 1.589 178.313 176.870 -0.244 0.000 1.082 112 L CA 1.024 55.744 54.840 -0.200 0.000 0.921 112 L CB -0.560 41.380 42.059 -0.199 0.000 1.694 112 L HN -0.182 nan 8.230 nan 0.000 0.491 113 T N 0.819 115.242 114.554 -0.218 0.000 2.759 113 T HA -0.090 4.266 4.350 0.011 0.000 0.269 113 T C 1.778 176.354 174.700 -0.206 0.000 1.042 113 T CA 1.543 63.515 62.100 -0.214 0.000 1.140 113 T CB -0.435 68.339 68.868 -0.157 0.000 0.864 113 T HN 0.477 nan 8.240 nan 0.000 0.455 114 A N 1.425 124.141 122.820 -0.173 0.000 1.873 114 A HA 0.207 4.533 4.320 0.011 0.000 0.215 114 A C 2.666 180.149 177.584 -0.168 0.000 1.186 114 A CA 1.728 53.675 52.037 -0.150 0.000 0.616 114 A CB -1.136 17.791 19.000 -0.122 0.000 0.823 114 A HN 0.496 nan 8.150 nan 0.000 0.442 115 A N 0.447 123.160 122.820 -0.178 0.000 1.877 115 A HA -0.128 4.198 4.320 0.011 0.000 0.216 115 A C 2.543 179.988 177.584 -0.231 0.000 1.186 115 A CA 2.574 54.513 52.037 -0.164 0.000 0.620 115 A CB -1.064 17.860 19.000 -0.128 0.000 0.822 115 A HN 0.996 nan 8.150 nan 0.000 0.443 116 S N -0.958 114.466 115.700 -0.460 0.000 2.383 116 S HA -0.141 4.336 4.470 0.011 0.000 0.227 116 S C 1.850 176.273 174.600 -0.294 0.000 1.026 116 S CA 1.891 59.648 58.200 -0.737 0.000 0.981 116 S CB -1.149 61.330 63.200 -1.202 0.000 0.818 116 S HN 0.497 nan 8.310 nan 0.000 0.472 117 T N 2.681 117.101 114.554 -0.222 0.000 2.737 117 T HA 0.091 4.447 4.350 0.011 0.000 0.265 117 T C 1.687 176.325 174.700 -0.104 0.000 1.038 117 T CA 1.246 63.267 62.100 -0.132 0.000 1.144 117 T CB -0.562 68.235 68.868 -0.117 0.000 0.866 117 T HN 0.261 nan 8.240 nan 0.000 0.434 118 L N 1.156 122.308 121.223 -0.118 0.000 2.083 118 L HA -0.046 4.301 4.340 0.011 0.000 0.209 118 L C 2.468 179.286 176.870 -0.086 0.000 1.083 118 L CA 1.750 56.524 54.840 -0.110 0.000 0.752 118 L CB -1.151 40.829 42.059 -0.132 0.000 0.899 118 L HN 0.194 nan 8.230 nan 0.000 0.433 119 T N -0.630 113.892 114.554 -0.053 0.000 2.708 119 T HA -0.132 4.224 4.350 0.011 0.000 0.266 119 T C 2.033 176.706 174.700 -0.045 0.000 1.037 119 T CA 1.038 63.136 62.100 -0.004 0.000 1.146 119 T CB -0.166 68.788 68.868 0.144 0.000 0.865 119 T HN 0.238 nan 8.240 nan 0.000 0.435 120 R N 0.811 121.292 120.500 -0.032 0.000 2.096 120 R HA -0.024 4.322 4.340 0.011 0.000 0.235 120 R C 2.381 178.519 176.300 -0.270 0.000 1.127 120 R CA 1.076 57.112 56.100 -0.106 0.000 0.968 120 R CB -0.384 29.903 30.300 -0.021 0.000 0.861 120 R HN 0.330 nan 8.270 nan 0.000 0.440 121 E N 0.599 120.709 120.200 -0.149 0.000 2.072 121 E HA -0.023 4.333 4.350 0.011 0.000 0.190 121 E C 1.956 178.473 176.600 -0.137 0.000 0.982 121 E CA 0.865 57.207 56.400 -0.096 0.000 0.803 121 E CB -0.084 29.588 29.700 -0.046 0.000 0.755 121 E HN 0.226 nan 8.360 nan 0.000 0.453 122 L N 0.583 121.720 121.223 -0.143 0.000 2.341 122 L HA 0.066 4.412 4.340 0.011 0.000 0.214 122 L C 2.267 179.061 176.870 -0.128 0.000 1.115 122 L CA 0.354 55.128 54.840 -0.110 0.000 0.820 122 L CB -0.432 41.573 42.059 -0.090 0.000 0.944 122 L HN 0.226 nan 8.230 nan 0.000 0.452 123 I N -3.351 117.095 120.570 -0.207 0.000 2.493 123 I HA -0.230 3.946 4.170 0.011 0.000 0.254 123 I C 2.458 178.500 176.117 -0.124 0.000 1.160 123 I CA 1.125 62.322 61.300 -0.171 0.000 1.445 123 I CB -0.710 37.188 38.000 -0.171 0.000 1.086 123 I HN 0.221 nan 8.210 nan 0.000 0.433 124 H N 2.076 121.138 119.070 -0.013 0.000 2.319 124 H HA -0.163 4.398 4.556 0.008 0.000 0.297 124 H C 2.782 178.105 175.328 -0.009 0.000 1.097 124 H CA 2.173 58.215 56.048 -0.011 0.000 1.285 124 H CB -0.668 29.088 29.762 -0.011 0.000 1.368 124 H HN 0.618 nan 8.280 nan 0.000 0.495 125 S N 0.172 115.933 115.700 0.101 0.000 2.414 125 S HA -0.078 4.398 4.470 0.011 0.000 0.227 125 S C 2.269 176.892 174.600 0.038 0.000 1.022 125 S CA 0.760 58.994 58.200 0.057 0.000 0.958 125 S CB -0.291 62.930 63.200 0.035 0.000 0.797 125 S HN 0.221 nan 8.310 nan 0.000 0.493 126 M N 0.609 120.219 119.600 0.017 0.000 2.159 126 M HA -0.015 4.472 4.480 0.011 0.000 0.263 126 M C 2.461 178.774 176.300 0.022 0.000 1.063 126 M CA 1.706 57.014 55.300 0.014 0.000 1.110 126 M CB -0.563 32.021 32.600 -0.028 0.000 1.374 126 M HN 0.360 nan 8.290 nan 0.000 0.411 127 M N -1.030 118.581 119.600 0.019 0.000 2.159 127 M HA -0.186 4.301 4.480 0.011 0.000 0.263 127 M C 2.196 178.517 176.300 0.036 0.000 1.063 127 M CA 1.606 56.920 55.300 0.025 0.000 1.110 127 M CB -0.334 32.287 32.600 0.035 0.000 1.374 127 M HN 0.147 nan 8.290 nan 0.000 0.411 128 R N -0.171 120.354 120.500 0.042 0.000 2.115 128 R HA -0.056 4.290 4.340 0.011 0.000 0.230 128 R C 1.806 178.128 176.300 0.037 0.000 1.111 128 R CA 1.131 57.253 56.100 0.036 0.000 0.976 128 R CB 0.012 30.333 30.300 0.035 0.000 0.870 128 R HN 0.346 nan 8.270 nan 0.000 0.445 129 R N 0.030 120.560 120.500 0.049 0.000 2.310 129 R HA 0.130 4.477 4.340 0.011 0.000 0.202 129 R C -0.052 176.299 176.300 0.085 0.000 0.933 129 R CA -0.051 56.085 56.100 0.061 0.000 1.054 129 R CB 0.238 30.583 30.300 0.075 0.000 0.985 129 R HN 0.103 nan 8.270 nan 0.000 0.489 130 R N 0.060 120.604 120.500 0.074 0.000 3.322 130 R HA -0.252 4.095 4.340 0.011 0.000 0.253 130 R C -1.257 175.138 176.300 0.157 0.000 0.987 130 R CA 0.865 57.012 56.100 0.079 0.000 0.666 130 R CB -1.833 28.505 30.300 0.062 0.000 1.072 130 R HN 0.298 nan 8.270 nan 0.000 0.447 131 Y N -1.247 119.045 120.300 -0.012 0.000 2.424 131 Y HA 0.515 5.068 4.550 0.005 0.000 0.323 131 Y C -0.248 175.640 175.900 -0.021 0.000 1.174 131 Y CA 0.096 58.186 58.100 -0.017 0.000 1.060 131 Y CB 1.930 40.380 38.460 -0.017 0.000 1.314 131 Y HN 0.230 nan 8.280 nan 0.000 0.439 132 G N 4.793 113.207 108.800 -0.643 0.000 2.519 132 G HA2 0.589 4.556 3.960 0.011 0.000 0.292 132 G HA3 0.589 4.556 3.960 0.011 0.000 0.292 132 G C -2.372 172.267 174.900 -0.436 0.000 1.507 132 G CA -1.224 43.618 45.100 -0.430 0.000 0.806 132 G HN 0.429 nan 8.290 nan 0.000 0.523 133 R N 0.532 120.873 120.500 -0.265 0.000 2.532 133 R HA 0.509 4.856 4.340 0.011 0.000 0.297 133 R C -1.075 175.174 176.300 -0.085 0.000 0.984 133 R CA -0.808 55.186 56.100 -0.176 0.000 0.884 133 R CB 1.998 32.214 30.300 -0.140 0.000 1.182 133 R HN 0.426 nan 8.270 nan 0.000 0.442 134 I N 5.122 125.647 120.570 -0.074 0.000 2.389 134 I HA 0.470 4.646 4.170 0.011 0.000 0.288 134 I C -0.030 176.076 176.117 -0.018 0.000 0.999 134 I CA -0.746 60.533 61.300 -0.035 0.000 1.129 134 I CB 1.592 39.567 38.000 -0.041 0.000 1.288 134 I HN 0.505 nan 8.210 nan 0.000 0.444 135 I N 6.394 126.971 120.570 0.013 0.000 2.439 135 I HA 0.313 4.490 4.170 0.011 0.000 0.285 135 I C -0.337 175.787 176.117 0.013 0.000 1.021 135 I CA -0.428 60.883 61.300 0.017 0.000 1.091 135 I CB 1.513 39.543 38.000 0.051 0.000 1.242 135 I HN 0.381 nan 8.210 nan 0.000 0.439 136 N N 7.378 126.083 118.700 0.008 0.000 2.425 136 N HA 0.441 5.187 4.740 0.011 0.000 0.268 136 N C -0.749 174.754 175.510 -0.013 0.000 0.991 136 N CA -0.482 52.571 53.050 0.006 0.000 0.931 136 N CB 2.208 40.714 38.487 0.032 0.000 1.130 136 N HN 0.358 nan 8.380 nan 0.000 0.493 137 I N 2.049 122.607 120.570 -0.021 0.000 2.304 137 I HA 0.131 4.307 4.170 0.011 0.000 0.291 137 I C 1.397 177.497 176.117 -0.029 0.000 1.018 137 I CA -0.466 60.816 61.300 -0.031 0.000 1.260 137 I CB 0.309 38.286 38.000 -0.039 0.000 1.390 137 I HN 0.404 nan 8.210 nan 0.000 0.475 138 T N 2.650 117.185 114.554 -0.032 0.000 2.816 138 T HA 0.363 4.720 4.350 0.011 0.000 0.282 138 T C 0.630 175.316 174.700 -0.023 0.000 0.993 138 T CA -0.697 61.390 62.100 -0.022 0.000 0.994 138 T CB 1.057 69.913 68.868 -0.020 0.000 1.025 138 T HN 0.626 nan 8.240 nan 0.000 0.529 139 S N 0.609 116.307 115.700 -0.003 0.000 2.579 139 S HA 0.335 4.811 4.470 0.011 0.000 0.275 139 S C 0.389 174.950 174.600 -0.065 0.000 1.345 139 S CA -0.907 57.286 58.200 -0.012 0.000 1.031 139 S CB -0.334 62.907 63.200 0.068 0.000 0.892 139 S HN 0.581 nan 8.310 nan 0.000 0.529 150 T N 1.676 116.330 114.554 0.167 0.000 3.014 150 T HA 0.016 4.372 4.350 0.011 0.000 0.263 150 T C 0.928 175.740 174.700 0.187 0.000 1.078 150 T CA 1.134 63.336 62.100 0.171 0.000 1.135 150 T CB 0.040 69.009 68.868 0.167 0.000 0.895 150 T HN 0.500 nan 8.240 nan 0.000 0.480 151 N N 1.068 119.854 118.700 0.143 0.000 2.084 151 N HA -0.054 4.693 4.740 0.011 0.000 0.190 151 N C 1.503 176.828 175.510 -0.308 0.000 1.030 151 N CA 1.290 54.243 53.050 -0.160 0.000 0.849 151 N CB -0.629 37.721 38.487 -0.229 0.000 1.012 151 N HN 0.446 nan 8.380 nan 0.000 0.423 152 Y N 0.854 121.095 120.300 -0.099 0.000 2.181 152 Y HA -0.145 4.411 4.550 0.010 0.000 0.288 152 Y C 2.658 178.509 175.900 -0.082 0.000 1.146 152 Y CA 0.741 58.781 58.100 -0.100 0.000 1.164 152 Y CB -0.619 37.803 38.460 -0.064 0.000 0.982 152 Y HN 0.088 nan 8.280 nan 0.000 0.515 153 C N -0.728 118.635 119.300 0.104 0.000 2.446 153 C HA -0.134 4.332 4.460 0.011 0.000 0.277 153 C C 3.010 178.014 174.990 0.025 0.000 1.275 153 C CA 0.859 59.916 59.018 0.064 0.000 1.727 153 C CB -1.485 26.300 27.740 0.074 0.000 2.010 153 C HN 0.632 nan 8.230 nan 0.000 0.486 154 A N 0.727 123.547 122.820 -0.000 0.000 1.883 154 A HA -0.005 4.321 4.320 0.011 0.000 0.217 154 A C 2.368 179.892 177.584 -0.099 0.000 1.186 154 A CA 2.274 54.298 52.037 -0.021 0.000 0.624 154 A CB -0.962 18.028 19.000 -0.017 0.000 0.822 154 A HN 0.577 nan 8.150 nan 0.000 0.444 155 A N -0.317 122.384 122.820 -0.198 0.000 1.898 155 A HA -0.148 4.179 4.320 0.011 0.000 0.216 155 A C 2.145 179.674 177.584 -0.090 0.000 1.181 155 A CA 2.025 53.943 52.037 -0.198 0.000 0.620 155 A CB -0.472 18.359 19.000 -0.282 0.000 0.819 155 A HN 0.582 nan 8.150 nan 0.000 0.442 156 K N -0.249 120.126 120.400 -0.041 0.000 2.002 156 K HA -0.095 4.231 4.320 0.011 0.000 0.209 156 K C 2.140 178.747 176.600 0.011 0.000 1.048 156 K CA 1.386 57.672 56.287 -0.003 0.000 0.930 156 K CB -0.377 32.137 32.500 0.023 0.000 0.714 156 K HN 0.326 nan 8.250 nan 0.000 0.438 157 A N 0.683 123.514 122.820 0.019 0.000 1.933 157 A HA -0.057 4.270 4.320 0.011 0.000 0.218 157 A C 2.358 179.964 177.584 0.036 0.000 1.175 157 A CA 1.830 53.888 52.037 0.035 0.000 0.628 157 A CB -1.182 17.844 19.000 0.042 0.000 0.814 157 A HN 0.588 nan 8.150 nan 0.000 0.444 158 G N -0.272 108.539 108.800 0.018 0.000 2.418 158 G HA2 -0.143 3.823 3.960 0.011 0.000 0.217 158 G HA3 -0.143 3.823 3.960 0.011 0.000 0.217 158 G C 1.451 176.388 174.900 0.061 0.000 1.158 158 G CA 1.188 46.305 45.100 0.028 0.000 0.771 158 G HN 0.446 nan 8.290 nan 0.000 0.545 159 L N 0.792 122.035 121.223 0.034 0.000 2.056 159 L HA 0.120 4.466 4.340 0.011 0.000 0.207 159 L C 2.669 179.614 176.870 0.124 0.000 1.078 159 L CA 1.220 56.106 54.840 0.076 0.000 0.749 159 L CB -0.453 41.615 42.059 0.016 0.000 0.901 159 L HN 0.267 nan 8.230 nan 0.000 0.433 160 I N -0.861 119.749 120.570 0.067 0.000 2.226 160 I HA -0.209 3.967 4.170 0.011 0.000 0.245 160 I C 2.411 178.557 176.117 0.048 0.000 1.100 160 I CA 1.291 62.618 61.300 0.046 0.000 1.374 160 I CB -0.978 37.042 38.000 0.034 0.000 1.057 160 I HN 0.396 nan 8.210 nan 0.000 0.413 161 G N 0.496 109.336 108.800 0.067 0.000 2.402 161 G HA2 -0.296 3.670 3.960 0.011 0.000 0.216 161 G HA3 -0.296 3.670 3.960 0.011 0.000 0.216 161 G C 1.593 176.533 174.900 0.067 0.000 1.162 161 G CA 0.362 45.495 45.100 0.055 0.000 0.777 161 G HN 0.318 nan 8.290 nan 0.000 0.539 162 F N 2.498 122.433 119.950 -0.024 0.000 2.065 162 F HA -0.156 4.380 4.527 0.014 0.000 0.298 162 F C 2.866 178.644 175.800 -0.036 0.000 1.112 162 F CA 2.008 59.989 58.000 -0.031 0.000 1.212 162 F CB -0.437 38.541 39.000 -0.038 0.000 0.975 162 F HN 0.159 nan 8.300 nan 0.000 0.476 163 S N 0.362 115.997 115.700 -0.108 0.000 2.368 163 S HA -0.210 4.266 4.470 0.011 0.000 0.225 163 S C 1.910 176.378 174.600 -0.221 0.000 1.030 163 S CA 1.614 59.688 58.200 -0.210 0.000 0.999 163 S CB -0.359 62.813 63.200 -0.047 0.000 0.844 163 S HN 0.410 nan 8.310 nan 0.000 0.459 164 K N 1.311 121.630 120.400 -0.135 0.000 2.057 164 K HA 0.020 4.346 4.320 0.011 0.000 0.206 164 K C 2.435 178.952 176.600 -0.139 0.000 1.050 164 K CA 1.183 57.404 56.287 -0.111 0.000 0.935 164 K CB -0.310 32.155 32.500 -0.059 0.000 0.715 164 K HN 0.333 nan 8.250 nan 0.000 0.439 165 A N 1.329 124.053 122.820 -0.159 0.000 1.898 165 A HA -0.130 4.197 4.320 0.011 0.000 0.216 165 A C 2.099 179.551 177.584 -0.220 0.000 1.181 165 A CA 1.024 52.969 52.037 -0.154 0.000 0.620 165 A CB -0.485 18.447 19.000 -0.114 0.000 0.819 165 A HN 0.206 nan 8.150 nan 0.000 0.442 166 L N -0.161 120.834 121.223 -0.381 0.000 2.083 166 L HA -0.054 4.292 4.340 0.011 0.000 0.209 166 L C 2.697 179.419 176.870 -0.247 0.000 1.083 166 L CA 1.984 56.592 54.840 -0.386 0.000 0.752 166 L CB -0.710 40.956 42.059 -0.655 0.000 0.899 166 L HN 0.357 nan 8.230 nan 0.000 0.433 167 A N -1.090 121.595 122.820 -0.224 0.000 1.917 167 A HA -0.260 4.067 4.320 0.011 0.000 0.219 167 A C 2.139 179.643 177.584 -0.133 0.000 1.182 167 A CA 1.838 53.777 52.037 -0.163 0.000 0.633 167 A CB -0.533 18.381 19.000 -0.144 0.000 0.819 167 A HN 0.618 nan 8.150 nan 0.000 0.448 168 Q N -0.595 119.130 119.800 -0.124 0.000 2.079 168 Q HA -0.187 4.159 4.340 0.011 0.000 0.200 168 Q C 1.946 177.896 176.000 -0.084 0.000 0.974 168 Q CA 1.561 57.307 55.803 -0.095 0.000 0.840 168 Q CB -0.426 28.264 28.738 -0.080 0.000 0.898 168 Q HN 0.849 nan 8.270 nan 0.000 0.430 169 E N 0.554 120.696 120.200 -0.096 0.000 2.077 169 E HA -0.141 4.215 4.350 0.011 0.000 0.193 169 E C 1.738 178.299 176.600 -0.066 0.000 0.989 169 E CA 1.206 57.561 56.400 -0.076 0.000 0.800 169 E CB 0.095 29.742 29.700 -0.088 0.000 0.746 169 E HN 0.483 nan 8.360 nan 0.000 0.452 170 I N -4.199 116.321 120.570 -0.082 0.000 4.009 170 I HA 0.395 4.572 4.170 0.011 0.000 0.331 170 I C 1.677 177.753 176.117 -0.068 0.000 1.462 170 I CA 0.015 61.274 61.300 -0.069 0.000 1.117 170 I CB 0.603 38.555 38.000 -0.080 0.000 1.091 170 I HN -0.115 nan 8.210 nan 0.000 0.410 171 A N 2.293 125.069 122.820 -0.074 0.000 1.940 171 A HA -0.213 4.114 4.320 0.011 0.000 0.219 171 A C 2.499 180.059 177.584 -0.040 0.000 1.176 171 A CA 2.332 54.327 52.037 -0.070 0.000 0.631 171 A CB -0.835 18.115 19.000 -0.084 0.000 0.814 171 A HN 0.694 nan 8.150 nan 0.000 0.446 172 S N -1.053 114.630 115.700 -0.029 0.000 2.500 172 S HA -0.055 4.421 4.470 0.011 0.000 0.239 172 S C 1.362 175.960 174.600 -0.003 0.000 0.989 172 S CA 0.724 58.919 58.200 -0.009 0.000 0.951 172 S CB -0.196 63.001 63.200 -0.006 0.000 0.759 172 S HN 0.453 nan 8.310 nan 0.000 0.523 173 R N 1.543 122.035 120.500 -0.013 0.000 2.466 173 R HA 0.264 4.611 4.340 0.011 0.000 0.279 173 R C -0.169 176.127 176.300 -0.007 0.000 0.976 173 R CA -0.106 55.992 56.100 -0.004 0.000 1.081 173 R CB -0.941 29.354 30.300 -0.008 0.000 1.215 173 R HN 0.421 nan 8.270 nan 0.000 0.546 174 N N 0.805 119.498 118.700 -0.012 0.000 2.721 174 N HA -0.214 4.533 4.740 0.011 0.000 0.249 174 N C -0.506 174.940 175.510 -0.105 0.000 1.072 174 N CA 0.915 53.953 53.050 -0.020 0.000 0.710 174 N CB -1.507 37.006 38.487 0.044 0.000 0.993 174 N HN 0.358 nan 8.380 nan 0.000 0.547 175 I N 0.722 121.224 120.570 -0.113 0.000 2.339 175 I HA 0.188 4.364 4.170 0.011 0.000 0.290 175 I C 0.966 176.994 176.117 -0.149 0.000 0.994 175 I CA -0.592 60.609 61.300 -0.164 0.000 1.191 175 I CB 1.619 39.541 38.000 -0.130 0.000 1.343 175 I HN 0.044 nan 8.210 nan 0.000 0.458 176 T N 3.503 117.955 114.554 -0.171 0.000 2.907 176 T HA 0.704 5.060 4.350 0.011 0.000 0.284 176 T C -0.468 174.154 174.700 -0.130 0.000 1.004 176 T CA -0.650 61.365 62.100 -0.141 0.000 1.063 176 T CB 1.781 70.568 68.868 -0.134 0.000 0.992 176 T HN 0.234 nan 8.240 nan 0.000 0.483 177 V N 3.954 123.796 119.914 -0.121 0.000 2.482 177 V HA 0.554 4.680 4.120 0.011 0.000 0.295 177 V C -0.635 175.404 176.094 -0.092 0.000 1.026 177 V CA -0.910 61.324 62.300 -0.110 0.000 0.856 177 V CB 1.275 33.009 31.823 -0.149 0.000 1.001 177 V HN 0.968 nan 8.190 nan 0.000 0.424 178 N N 2.054 120.715 118.700 -0.065 0.000 2.455 178 N HA 0.659 5.405 4.740 0.011 0.000 0.278 178 N C -1.427 174.062 175.510 -0.035 0.000 1.291 178 N CA -0.345 52.674 53.050 -0.051 0.000 0.780 178 N CB 2.396 40.856 38.487 -0.045 0.000 1.520 178 N HN 0.539 nan 8.380 nan 0.000 0.486 179 C N 0.815 120.089 119.300 -0.044 0.000 2.561 179 C HA 0.653 5.119 4.460 0.011 0.000 0.319 179 C C 0.014 174.959 174.990 -0.075 0.000 1.198 179 C CA -0.566 58.422 59.018 -0.050 0.000 1.665 179 C CB 0.801 28.505 27.740 -0.059 0.000 2.258 179 C HN 0.557 nan 8.230 nan 0.000 0.493 180 I N 2.313 122.843 120.570 -0.067 0.000 2.418 180 I HA 0.516 4.693 4.170 0.011 0.000 0.287 180 I C 0.157 176.215 176.117 -0.097 0.000 1.008 180 I CA -0.106 61.146 61.300 -0.079 0.000 1.104 180 I CB 1.415 39.395 38.000 -0.033 0.000 1.264 180 I HN 0.761 nan 8.210 nan 0.000 0.438 181 A N 8.494 131.226 122.820 -0.147 0.000 2.412 181 A HA 0.696 5.022 4.320 0.011 0.000 0.334 181 A C -2.621 174.942 177.584 -0.035 0.000 1.419 181 A CA -1.536 50.445 52.037 -0.093 0.000 0.930 181 A CB -0.173 18.765 19.000 -0.104 0.000 1.149 181 A HN 0.304 nan 8.150 nan 0.000 0.515 182 P HA 0.323 nan 4.420 nan 0.000 0.275 182 P C 0.846 178.104 177.300 -0.071 0.000 1.228 182 P CA 0.159 63.234 63.100 -0.041 0.000 0.786 182 P CB 1.298 32.968 31.700 -0.051 0.000 0.927 183 G N 1.304 110.069 108.800 -0.059 0.000 2.735 183 G HA2 0.258 4.224 3.960 0.011 0.000 0.192 183 G HA3 0.258 4.224 3.960 0.011 0.000 0.192 183 G C -0.757 174.021 174.900 -0.203 0.000 1.547 183 G CA -0.511 44.509 45.100 -0.133 0.000 1.080 183 G HN 0.326 nan 8.290 nan 0.000 0.569 184 F N 0.775 120.721 119.950 -0.006 0.000 2.472 184 F HA 0.348 4.881 4.527 0.011 0.000 0.364 184 F C 0.398 176.188 175.800 -0.016 0.000 1.090 184 F CA -0.087 57.904 58.000 -0.015 0.000 1.188 184 F CB 0.818 39.809 39.000 -0.014 0.000 1.105 184 F HN -0.140 nan 8.300 nan 0.000 0.536 185 I N 3.551 124.199 120.570 0.130 0.000 2.474 185 I HA 0.283 4.459 4.170 0.011 0.000 0.294 185 I C 0.185 176.337 176.117 0.059 0.000 1.005 185 I CA -1.167 60.171 61.300 0.064 0.000 1.113 185 I CB 1.630 39.635 38.000 0.008 0.000 1.289 185 I HN 0.549 nan 8.210 nan 0.000 0.436 199 E N 0.332 120.489 120.200 -0.071 0.000 2.354 199 E HA 0.575 4.931 4.350 0.011 0.000 0.260 199 E C 1.090 177.634 176.600 -0.093 0.000 1.405 199 E CA 0.775 57.119 56.400 -0.093 0.000 1.728 199 E CB -0.340 29.316 29.700 -0.074 0.000 1.471 199 E HN 1.568 nan 8.360 nan 0.000 0.441 200 A N -0.080 122.684 122.820 -0.094 0.000 2.167 200 A HA 0.177 4.504 4.320 0.011 0.000 0.214 200 A C 2.110 179.609 177.584 -0.141 0.000 1.151 200 A CA 0.664 52.648 52.037 -0.089 0.000 0.735 200 A CB -0.235 18.729 19.000 -0.060 0.000 0.802 200 A HN 0.610 nan 8.150 nan 0.000 0.467 201 I N -1.462 118.968 120.570 -0.233 0.000 2.179 201 I HA -0.266 3.910 4.170 0.011 0.000 0.242 201 I C 2.539 178.442 176.117 -0.357 0.000 1.088 201 I CA 1.526 62.551 61.300 -0.458 0.000 1.357 201 I CB -0.232 37.349 38.000 -0.699 0.000 1.051 201 I HN 0.289 nan 8.210 nan 0.000 0.409 202 M N 0.741 120.202 119.600 -0.231 0.000 2.202 202 M HA -0.143 4.344 4.480 0.011 0.000 0.262 202 M C 2.197 178.443 176.300 -0.090 0.000 1.063 202 M CA 1.776 56.991 55.300 -0.141 0.000 1.097 202 M CB -0.566 31.975 32.600 -0.098 0.000 1.382 202 M HN 0.262 nan 8.290 nan 0.000 0.413 203 A N -1.003 121.767 122.820 -0.083 0.000 2.015 203 A HA -0.133 4.194 4.320 0.011 0.000 0.219 203 A C 2.127 179.692 177.584 -0.031 0.000 1.163 203 A CA 1.431 53.439 52.037 -0.048 0.000 0.646 203 A CB -0.652 18.323 19.000 -0.041 0.000 0.806 203 A HN 0.545 nan 8.150 nan 0.000 0.448 204 M N -0.713 118.861 119.600 -0.043 0.000 2.492 204 M HA 0.159 4.645 4.480 0.011 0.000 0.262 204 M C -0.398 175.933 176.300 0.050 0.000 1.090 204 M CA 0.797 56.106 55.300 0.016 0.000 1.110 204 M CB 0.003 32.636 32.600 0.054 0.000 1.407 204 M HN 0.229 nan 8.290 nan 0.000 0.470 205 I N 0.419 121.003 120.570 0.023 0.000 2.328 205 I HA 0.169 4.345 4.170 0.011 0.000 0.287 205 I C -1.804 174.330 176.117 0.028 0.000 1.012 205 I CA -2.026 59.306 61.300 0.053 0.000 1.195 205 I CB 1.099 39.135 38.000 0.059 0.000 1.350 205 I HN -0.171 nan 8.210 nan 0.000 0.464 206 P HA -0.189 nan 4.420 nan 0.000 0.216 206 P C 1.726 179.036 177.300 0.017 0.000 1.153 206 P CA 1.437 64.549 63.100 0.020 0.000 0.858 206 P CB 0.202 31.914 31.700 0.021 0.000 0.789 207 M N -1.356 118.259 119.600 0.024 0.000 2.460 207 M HA -0.066 4.420 4.480 0.011 0.000 0.263 207 M C -0.058 176.251 176.300 0.015 0.000 1.071 207 M CA 1.301 56.614 55.300 0.021 0.000 1.096 207 M CB -0.302 32.316 32.600 0.030 0.000 1.408 207 M HN -0.257 nan 8.290 nan 0.000 0.463 208 K N 1.216 121.622 120.400 0.010 0.000 3.230 208 K HA -0.187 4.139 4.320 0.011 0.000 0.285 208 K C -0.598 175.998 176.600 -0.006 0.000 1.196 208 K CA 1.195 57.479 56.287 -0.004 0.000 0.838 208 K CB -2.218 30.279 32.500 -0.006 0.000 1.262 208 K HN 0.736 nan 8.250 nan 0.000 0.492 209 R N -1.718 118.785 120.500 0.006 0.000 2.739 209 R HA 0.636 4.982 4.340 0.011 0.000 0.271 209 R C -0.153 176.162 176.300 0.024 0.000 1.010 209 R CA -1.120 54.984 56.100 0.007 0.000 0.897 209 R CB 1.013 31.322 30.300 0.014 0.000 1.236 209 R HN -0.068 nan 8.270 nan 0.000 0.466 210 M N 1.235 120.848 119.600 0.022 0.000 2.247 210 M HA 0.300 4.786 4.480 0.011 0.000 0.326 210 M C 0.778 177.113 176.300 0.057 0.000 1.134 210 M CA -0.168 55.167 55.300 0.058 0.000 1.136 210 M CB 1.342 33.971 32.600 0.048 0.000 1.454 210 M HN 0.922 nan 8.290 nan 0.000 0.467 211 G N 1.405 110.248 108.800 0.072 0.000 2.562 211 G HA2 0.603 4.569 3.960 0.011 0.000 0.275 211 G HA3 0.603 4.569 3.960 0.011 0.000 0.275 211 G C -0.504 174.412 174.900 0.026 0.000 1.196 211 G CA -0.803 44.325 45.100 0.047 0.000 0.908 211 G HN 0.800 nan 8.290 nan 0.000 0.524 212 I N -1.843 118.731 120.570 0.006 0.000 2.750 212 I HA 0.687 4.863 4.170 0.011 0.000 0.308 212 I C 1.273 177.352 176.117 -0.064 0.000 1.016 212 I CA -0.928 60.360 61.300 -0.021 0.000 1.098 212 I CB 1.989 39.979 38.000 -0.017 0.000 1.279 212 I HN 0.559 nan 8.210 nan 0.000 0.454 213 G N 2.388 111.140 108.800 -0.079 0.000 2.432 213 G HA2 -0.246 3.721 3.960 0.011 0.000 0.219 213 G HA3 -0.246 3.721 3.960 0.011 0.000 0.219 213 G C 1.190 175.969 174.900 -0.202 0.000 1.135 213 G CA 1.033 46.066 45.100 -0.112 0.000 0.767 213 G HN 0.939 nan 8.290 nan 0.000 0.550 214 E N 0.627 120.665 120.200 -0.270 0.000 2.209 214 E HA -0.146 4.211 4.350 0.011 0.000 0.196 214 E C 1.948 178.012 176.600 -0.893 0.000 0.993 214 E CA 1.239 57.294 56.400 -0.574 0.000 0.819 214 E CB -0.372 29.003 29.700 -0.542 0.000 0.745 214 E HN 0.566 nan 8.360 nan 0.000 0.477 215 E N 0.579 120.527 120.200 -0.420 0.000 2.110 215 E HA -0.156 4.201 4.350 0.011 0.000 0.193 215 E C 2.083 178.619 176.600 -0.107 0.000 0.988 215 E CA 0.953 57.253 56.400 -0.167 0.000 0.804 215 E CB -0.022 29.688 29.700 0.017 0.000 0.745 215 E HN 0.329 nan 8.360 nan 0.000 0.458 216 I N 1.260 121.757 120.570 -0.122 0.000 2.226 216 I HA -0.220 3.956 4.170 0.011 0.000 0.245 216 I C 2.512 178.581 176.117 -0.081 0.000 1.100 216 I CA 1.101 62.357 61.300 -0.073 0.000 1.374 216 I CB -1.588 36.366 38.000 -0.076 0.000 1.057 216 I HN 0.008 nan 8.210 nan 0.000 0.413 217 A N 1.019 123.724 122.820 -0.191 0.000 1.908 217 A HA -0.213 4.113 4.320 0.011 0.000 0.218 217 A C 2.117 179.718 177.584 0.029 0.000 1.181 217 A CA 1.552 53.498 52.037 -0.153 0.000 0.627 217 A CB -0.943 17.903 19.000 -0.256 0.000 0.818 217 A HN 0.294 nan 8.150 nan 0.000 0.445 218 F N 0.186 120.174 119.950 0.063 0.000 2.134 218 F HA -0.053 4.480 4.527 0.010 0.000 0.299 218 F C 2.808 178.659 175.800 0.086 0.000 1.097 218 F CA 0.401 58.439 58.000 0.063 0.000 1.264 218 F CB -1.175 37.833 39.000 0.013 0.000 1.001 218 F HN 0.261 nan 8.300 nan 0.000 0.479 219 A N -0.303 122.667 122.820 0.251 0.000 1.933 219 A HA -0.154 4.173 4.320 0.011 0.000 0.218 219 A C 2.253 179.973 177.584 0.226 0.000 1.175 219 A CA 2.165 54.331 52.037 0.214 0.000 0.628 219 A CB -1.313 17.769 19.000 0.136 0.000 0.814 219 A HN 0.369 nan 8.150 nan 0.000 0.444 220 T N -0.307 114.364 114.554 0.194 0.000 2.746 220 T HA -0.113 4.244 4.350 0.011 0.000 0.267 220 T C 1.866 176.792 174.700 0.378 0.000 1.039 220 T CA 1.485 63.727 62.100 0.236 0.000 1.142 220 T CB -0.469 68.489 68.868 0.149 0.000 0.866 220 T HN 0.151 nan 8.240 nan 0.000 0.444 221 V N 0.854 121.025 119.914 0.428 0.000 2.287 221 V HA -0.205 3.922 4.120 0.011 0.000 0.248 221 V C 2.088 178.322 176.094 0.232 0.000 1.053 221 V CA 1.783 64.284 62.300 0.334 0.000 1.027 221 V CB -0.769 31.252 31.823 0.329 0.000 0.646 221 V HN 0.514 nan 8.190 nan 0.000 0.447 222 Y N 0.641 121.009 120.300 0.112 0.000 2.128 222 Y HA -0.232 4.325 4.550 0.012 0.000 0.284 222 Y C 2.178 178.159 175.900 0.134 0.000 1.154 222 Y CA 1.712 59.861 58.100 0.082 0.000 1.149 222 Y CB -0.459 37.982 38.460 -0.032 0.000 0.976 222 Y HN 0.162 nan 8.280 nan 0.000 0.505 223 L N -0.222 120.913 121.223 -0.146 0.000 2.141 223 L HA -0.158 4.188 4.340 0.011 0.000 0.209 223 L C 2.702 179.484 176.870 -0.146 0.000 1.094 223 L CA 1.077 55.771 54.840 -0.244 0.000 0.763 223 L CB -0.898 41.130 42.059 -0.052 0.000 0.908 223 L HN 0.350 nan 8.230 nan 0.000 0.437 224 A N -0.237 122.564 122.820 -0.031 0.000 2.066 224 A HA -0.052 4.275 4.320 0.011 0.000 0.218 224 A C 1.534 179.080 177.584 -0.064 0.000 1.157 224 A CA 0.791 52.798 52.037 -0.050 0.000 0.670 224 A CB -0.454 18.483 19.000 -0.104 0.000 0.804 224 A HN 0.473 nan 8.150 nan 0.000 0.453 225 S N -0.037 115.646 115.700 -0.029 0.000 2.593 225 S HA 0.103 4.580 4.470 0.011 0.000 0.269 225 S C 0.374 174.991 174.600 0.028 0.000 1.334 225 S CA 0.024 58.247 58.200 0.038 0.000 1.015 225 S CB 0.583 63.899 63.200 0.194 0.000 0.912 225 S HN 0.338 nan 8.310 nan 0.000 0.541 226 D N 1.226 121.661 120.400 0.059 0.000 2.182 226 D HA -0.104 4.543 4.640 0.011 0.000 0.201 226 D C 1.480 177.793 176.300 0.022 0.000 0.986 226 D CA 1.419 55.460 54.000 0.068 0.000 0.847 226 D CB -0.338 40.485 40.800 0.037 0.000 0.942 226 D HN 0.750 nan 8.370 nan 0.000 0.467 227 E N -0.006 120.191 120.200 -0.004 0.000 2.472 227 E HA 0.010 4.366 4.350 0.011 0.000 0.200 227 E C 0.924 177.578 176.600 0.091 0.000 1.046 227 E CA 0.427 56.838 56.400 0.018 0.000 0.871 227 E CB 0.023 29.677 29.700 -0.078 0.000 0.806 227 E HN 0.183 nan 8.360 nan 0.000 0.533 228 A N -0.147 122.645 122.820 -0.045 0.000 2.713 228 A HA 0.578 4.905 4.320 0.011 0.000 0.296 228 A C 1.580 179.127 177.584 -0.062 0.000 1.255 228 A CA 0.331 52.272 52.037 -0.161 0.000 0.955 228 A CB 0.001 18.621 19.000 -0.633 0.000 1.149 228 A HN 0.191 nan 8.150 nan 0.000 0.538 229 A N -1.050 121.782 122.820 0.020 0.000 2.015 229 A HA -0.044 4.282 4.320 0.011 0.000 0.219 229 A C 1.552 179.207 177.584 0.118 0.000 1.163 229 A CA 1.282 53.347 52.037 0.046 0.000 0.646 229 A CB -0.425 18.620 19.000 0.075 0.000 0.806 229 A HN 0.626 nan 8.150 nan 0.000 0.448 230 Y N -1.021 119.270 120.300 -0.016 0.000 2.457 230 Y HA 0.447 4.996 4.550 -0.001 0.000 0.263 230 Y C 0.394 176.291 175.900 -0.004 0.000 1.164 230 Y CA -0.727 57.370 58.100 -0.006 0.000 1.274 230 Y CB 0.222 38.689 38.460 0.012 0.000 1.097 230 Y HN 0.197 nan 8.280 nan 0.000 0.523 231 L N 1.178 122.412 121.223 0.017 0.000 2.264 231 L HA 0.465 4.811 4.340 0.011 0.000 0.287 231 L C -0.551 176.272 176.870 -0.079 0.000 1.039 231 L CA 0.060 54.886 54.840 -0.023 0.000 0.829 231 L CB 0.742 42.819 42.059 0.031 0.000 1.211 231 L HN -0.016 nan 8.230 nan 0.000 0.427 232 T N 2.239 116.728 114.554 -0.109 0.000 2.894 232 T HA 0.561 4.918 4.350 0.011 0.000 0.309 232 T C 0.417 175.056 174.700 -0.100 0.000 1.208 232 T CA 0.305 62.338 62.100 -0.112 0.000 1.016 232 T CB 1.576 70.363 68.868 -0.135 0.000 1.192 232 T HN 0.880 nan 8.240 nan 0.000 0.491 233 G N 2.462 111.206 108.800 -0.094 0.000 2.160 233 G HA2 -0.167 3.800 3.960 0.011 0.000 0.251 233 G HA3 -0.167 3.800 3.960 0.011 0.000 0.251 233 G C -0.080 174.787 174.900 -0.056 0.000 1.008 233 G CA 0.261 45.311 45.100 -0.084 0.000 0.724 233 G HN 0.690 nan 8.290 nan 0.000 0.514 234 Q N -0.201 119.572 119.800 -0.045 0.000 2.248 234 Q HA 0.698 5.044 4.340 0.011 0.000 0.263 234 Q C -0.217 175.759 176.000 -0.040 0.000 1.007 234 Q CA -0.218 55.571 55.803 -0.023 0.000 0.877 234 Q CB 1.652 30.390 28.738 -0.000 0.000 1.315 234 Q HN 0.189 nan 8.270 nan 0.000 0.454 235 T N 1.673 116.195 114.554 -0.052 0.000 2.809 235 T HA 0.393 4.750 4.350 0.011 0.000 0.284 235 T C -0.509 174.074 174.700 -0.194 0.000 0.992 235 T CA -0.551 61.453 62.100 -0.160 0.000 0.957 235 T CB 0.538 69.256 68.868 -0.250 0.000 0.942 235 T HN 0.130 nan 8.240 nan 0.000 0.439 236 L N 5.029 126.154 121.223 -0.162 0.000 2.283 236 L HA 0.266 4.612 4.340 0.011 0.000 0.287 236 L C 0.472 177.231 176.870 -0.185 0.000 1.073 236 L CA -0.162 54.625 54.840 -0.088 0.000 0.822 236 L CB -0.047 42.015 42.059 0.006 0.000 1.186 236 L HN 0.605 nan 8.230 nan 0.000 0.436 237 H N 5.990 125.072 119.070 0.021 0.000 2.820 237 H HA 0.320 4.883 4.556 0.011 0.000 0.278 237 H C -0.220 175.115 175.328 0.012 0.000 1.142 237 H CA -0.118 55.936 56.048 0.010 0.000 1.346 237 H CB 0.799 30.564 29.762 0.006 0.000 1.438 237 H HN 0.447 nan 8.280 nan 0.000 0.473 238 I N 4.197 124.817 120.570 0.084 0.000 2.377 238 I HA 0.036 4.212 4.170 0.011 0.000 0.282 238 I C 0.106 176.256 176.117 0.056 0.000 1.091 238 I CA -0.336 61.001 61.300 0.061 0.000 1.207 238 I CB 0.146 38.169 38.000 0.038 0.000 1.429 238 I HN 0.521 nan 8.210 nan 0.000 0.491 239 N N 2.903 121.644 118.700 0.068 0.000 2.162 239 N HA 0.107 4.853 4.740 0.011 0.000 0.232 239 N C 0.737 176.294 175.510 0.079 0.000 1.361 239 N CA 0.046 53.136 53.050 0.066 0.000 0.786 239 N CB 0.518 39.036 38.487 0.053 0.000 1.290 239 N HN 0.531 nan 8.380 nan 0.000 0.505 240 G N -0.061 108.780 108.800 0.068 0.000 2.233 240 G HA2 0.025 3.991 3.960 0.011 0.000 0.270 240 G HA3 0.025 3.991 3.960 0.011 0.000 0.270 240 G C 0.972 175.903 174.900 0.052 0.000 1.011 240 G CA 0.778 45.914 45.100 0.060 0.000 0.762 240 G HN 1.590 nan 8.290 nan 0.000 0.511 241 G N -1.653 107.176 108.800 0.047 0.000 2.141 241 G HA2 -0.204 3.762 3.960 0.011 0.000 0.231 241 G HA3 -0.204 3.762 3.960 0.011 0.000 0.231 241 G C 0.460 175.377 174.900 0.028 0.000 0.984 241 G CA 0.513 45.632 45.100 0.032 0.000 0.660 241 G HN 0.991 nan 8.290 nan 0.000 0.525 242 M N 1.156 120.781 119.600 0.042 0.000 2.252 242 M HA 0.402 4.888 4.480 0.011 0.000 0.348 242 M C 1.299 177.599 176.300 0.001 0.000 1.334 242 M CA 0.758 56.083 55.300 0.042 0.000 1.071 242 M CB 0.647 33.287 32.600 0.066 0.000 1.763 242 M HN 0.537 nan 8.290 nan 0.000 0.452 243 A N 0.000 122.821 122.820 0.002 0.000 2.254 243 A HA 0.000 4.326 4.320 0.011 0.000 0.244 243 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 243 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486