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 2qbb_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 0.000 177.632 177.584 0.080 0.000 1.274 1 A CA 0.000 52.073 52.037 0.061 0.000 0.836 1 A CB 0.000 19.039 19.000 0.065 0.000 0.831 2 R N -0.319 120.240 120.500 0.098 0.000 2.481 2 R HA 0.216 4.556 4.340 -0.000 0.000 0.396 2 R C 0.066 176.491 176.300 0.208 0.000 0.950 2 R CA 0.467 56.645 56.100 0.130 0.000 1.095 2 R CB -0.437 29.927 30.300 0.106 0.000 1.472 2 R HN 1.438 nan 8.270 nan 0.000 0.628 3 Y N 1.057 121.377 120.300 0.032 0.000 2.749 3 Y HA -0.469 4.081 4.550 -0.000 0.000 0.477 3 Y C -0.350 175.565 175.900 0.025 0.000 1.115 3 Y CA 2.333 60.450 58.100 0.027 0.000 2.869 3 Y CB -1.032 37.443 38.460 0.025 0.000 1.077 3 Y HN 0.181 nan 8.280 nan 0.000 0.595 4 L N -0.183 120.906 121.223 -0.223 0.000 3.295 4 L HA 0.147 4.487 4.340 -0.000 0.000 0.686 4 L C 0.159 176.655 176.870 -0.623 0.000 1.088 4 L CA 1.112 55.774 54.840 -0.298 0.000 1.255 4 L CB -2.000 39.974 42.059 -0.141 0.000 1.713 4 L HN 1.240 nan 8.230 nan 0.000 0.868 5 G N 0.923 109.259 108.800 -0.773 0.000 2.570 5 G HA2 0.687 4.647 3.960 -0.000 0.000 0.310 5 G HA3 0.687 4.647 3.960 -0.000 0.000 0.310 5 G C -3.085 171.721 174.900 -0.156 0.000 1.266 5 G CA -0.383 44.352 45.100 -0.608 0.000 0.825 5 G HN 0.120 nan 8.290 nan 0.000 0.483 6 P HA 0.170 nan 4.420 nan 0.000 0.258 6 P C 0.305 177.728 177.300 0.206 0.000 1.563 6 P CA 0.096 63.254 63.100 0.096 0.000 1.241 6 P CB 0.494 32.239 31.700 0.074 0.000 1.811 7 K N 1.362 121.888 120.400 0.209 0.000 2.442 7 K HA -0.110 4.210 4.320 -0.000 0.000 0.200 7 K C 1.745 178.397 176.600 0.086 0.000 1.045 7 K CA 0.704 57.105 56.287 0.190 0.000 0.937 7 K CB -0.180 32.404 32.500 0.139 0.000 0.757 7 K HN 0.333 nan 8.250 nan 0.000 0.474 8 L N 0.905 122.171 121.223 0.072 0.000 2.109 8 L HA -0.114 4.225 4.340 -0.000 0.000 0.207 8 L C 1.885 178.770 176.870 0.025 0.000 1.086 8 L CA 1.603 56.465 54.840 0.036 0.000 0.760 8 L CB -0.628 41.451 42.059 0.033 0.000 0.910 8 L HN 0.171 nan 8.230 nan 0.000 0.437 9 K N -0.173 120.256 120.400 0.049 0.000 2.001 9 K HA -0.210 4.110 4.320 -0.000 0.000 0.214 9 K C 2.060 178.655 176.600 -0.009 0.000 1.050 9 K CA 1.450 57.757 56.287 0.033 0.000 0.934 9 K CB -0.261 32.284 32.500 0.075 0.000 0.718 9 K HN 0.246 nan 8.250 nan 0.000 0.443 10 L N 0.346 121.545 121.223 -0.039 0.000 1.971 10 L HA -0.254 4.086 4.340 -0.000 0.000 0.215 10 L C 2.480 179.303 176.870 -0.079 0.000 1.072 10 L CA 1.429 56.211 54.840 -0.097 0.000 0.758 10 L CB -0.820 41.140 42.059 -0.165 0.000 0.889 10 L HN 0.123 nan 8.230 nan 0.000 0.433 11 S N -0.989 114.669 115.700 -0.070 0.000 2.419 11 S HA -0.128 4.342 4.470 -0.000 0.000 0.233 11 S C 2.106 176.670 174.600 -0.059 0.000 1.016 11 S CA 1.043 59.194 58.200 -0.081 0.000 0.974 11 S CB -0.195 62.958 63.200 -0.078 0.000 0.786 11 S HN 0.299 nan 8.310 nan 0.000 0.492 12 R N 0.407 120.886 120.500 -0.036 0.000 2.062 12 R HA 0.072 4.412 4.340 -0.000 0.000 0.226 12 R C 2.566 178.851 176.300 -0.026 0.000 1.125 12 R CA 1.007 57.093 56.100 -0.024 0.000 0.966 12 R CB -0.145 30.150 30.300 -0.008 0.000 0.861 12 R HN 0.134 nan 8.270 nan 0.000 0.433 13 R N 1.319 121.801 120.500 -0.029 0.000 2.062 13 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 13 R C 1.840 178.115 176.300 -0.041 0.000 1.136 13 R CA 1.701 57.784 56.100 -0.029 0.000 0.948 13 R CB -0.394 29.887 30.300 -0.030 0.000 0.845 13 R HN 0.058 nan 8.270 nan 0.000 0.430 14 E N -0.668 119.499 120.200 -0.056 0.000 2.219 14 E HA -0.079 4.271 4.350 -0.000 0.000 0.198 14 E C 1.429 177.995 176.600 -0.057 0.000 0.998 14 E CA 1.408 57.770 56.400 -0.063 0.000 0.818 14 E CB -0.282 29.370 29.700 -0.080 0.000 0.741 14 E HN 0.644 nan 8.360 nan 0.000 0.477 15 G N -0.374 108.393 108.800 -0.054 0.000 2.611 15 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.208 15 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.208 15 G C 0.692 175.557 174.900 -0.058 0.000 1.201 15 G CA 0.281 45.353 45.100 -0.046 0.000 0.739 15 G HN 0.325 nan 8.290 nan 0.000 0.528 16 T N 1.039 115.544 114.554 -0.082 0.000 2.927 16 T HA 0.516 4.866 4.350 -0.000 0.000 0.281 16 T C -0.521 174.077 174.700 -0.169 0.000 0.998 16 T CA 0.387 62.419 62.100 -0.113 0.000 1.019 16 T CB 1.894 70.688 68.868 -0.124 0.000 1.061 16 T HN 0.451 nan 8.240 nan 0.000 0.518 17 D N 1.691 121.958 120.400 -0.222 0.000 2.365 17 D HA 0.113 4.753 4.640 -0.000 0.000 0.237 17 D C 0.687 176.615 176.300 -0.621 0.000 1.190 17 D CA -0.538 53.292 54.000 -0.283 0.000 0.867 17 D CB 0.131 40.828 40.800 -0.171 0.000 1.050 17 D HN 0.103 nan 8.370 nan 0.000 0.491 18 L N 4.604 125.545 121.223 -0.470 0.000 2.737 18 L HA 0.110 4.450 4.340 -0.000 0.000 0.246 18 L C 0.341 176.924 176.870 -0.478 0.000 1.153 18 L CA 0.151 54.659 54.840 -0.553 0.000 0.920 18 L CB -2.168 39.742 42.059 -0.249 0.000 1.090 18 L HN 0.530 nan 8.230 nan 0.000 0.430 19 F N -2.517 117.412 119.950 -0.036 0.000 3.074 19 F HA -0.252 4.275 4.527 -0.000 0.000 0.289 19 F C 1.250 177.026 175.800 -0.040 0.000 0.863 19 F CA 0.101 58.089 58.000 -0.019 0.000 1.121 19 F CB -2.465 36.521 39.000 -0.022 0.000 1.169 19 F HN 0.091 nan 8.300 nan 0.000 0.570 20 L N -1.571 119.684 121.223 0.054 0.000 2.478 20 L HA -0.011 4.329 4.340 -0.000 0.000 0.223 20 L C 1.486 178.402 176.870 0.077 0.000 1.140 20 L CA 1.091 55.956 54.840 0.041 0.000 0.842 20 L CB -0.188 41.878 42.059 0.011 0.000 0.953 20 L HN 0.046 nan 8.230 nan 0.000 0.452 21 K N -0.437 120.020 120.400 0.096 0.000 3.271 21 K HA 0.198 4.518 4.320 -0.000 0.000 0.192 21 K C 0.863 177.535 176.600 0.119 0.000 1.108 21 K CA -0.041 56.301 56.287 0.092 0.000 0.902 21 K CB 0.415 32.955 32.500 0.067 0.000 0.889 21 K HN -0.163 nan 8.250 nan 0.000 0.520 22 S N -0.398 115.400 115.700 0.163 0.000 2.626 22 S HA -0.054 4.416 4.470 -0.000 0.000 0.245 22 S C 1.180 175.840 174.600 0.100 0.000 0.973 22 S CA 0.414 58.719 58.200 0.175 0.000 0.959 22 S CB -0.408 62.949 63.200 0.262 0.000 0.762 22 S HN 0.593 nan 8.310 nan 0.000 0.539 23 G N 1.727 110.575 108.800 0.080 0.000 2.785 23 G HA2 0.222 4.182 3.960 -0.000 0.000 0.256 23 G HA3 0.222 4.182 3.960 -0.000 0.000 0.256 23 G C 1.271 176.193 174.900 0.037 0.000 1.248 23 G CA -0.090 45.040 45.100 0.050 0.000 0.914 23 G HN 0.275 nan 8.290 nan 0.000 0.580 24 V N 0.138 120.065 119.914 0.023 0.000 2.282 24 V HA -0.303 3.817 4.120 -0.000 0.000 0.241 24 V C 2.378 178.484 176.094 0.021 0.000 1.005 24 V CA 2.918 65.227 62.300 0.015 0.000 1.033 24 V CB -1.378 30.451 31.823 0.010 0.000 0.677 24 V HN 0.870 nan 8.190 nan 0.000 0.494 25 R N 2.314 122.827 120.500 0.022 0.000 1.583 25 R HA 0.704 5.044 4.340 -0.000 0.000 0.123 25 R C 1.148 177.470 176.300 0.036 0.000 1.213 25 R CA 0.182 56.297 56.100 0.026 0.000 1.768 25 R CB -1.592 28.720 30.300 0.020 0.000 0.787 25 R HN 1.880 nan 8.270 nan 0.000 0.619 26 A N -0.137 122.702 122.820 0.033 0.000 6.500 26 A HA -0.091 4.229 4.320 -0.000 0.000 0.250 26 A C -0.083 177.527 177.584 0.042 0.000 2.143 26 A CA 0.507 52.566 52.037 0.037 0.000 0.705 26 A CB -1.845 17.182 19.000 0.045 0.000 1.015 26 A HN 1.127 nan 8.150 nan 0.000 0.374 27 I N -1.035 119.561 120.570 0.042 0.000 8.603 27 I HA -0.131 4.039 4.170 -0.000 0.000 0.126 27 I C 0.004 176.138 176.117 0.029 0.000 1.853 27 I CA 1.826 63.150 61.300 0.040 0.000 2.050 27 I CB -0.809 37.232 38.000 0.068 0.000 3.850 27 I HN 2.031 nan 8.210 nan 0.000 0.173 28 D N 4.911 125.322 120.400 0.017 0.000 10.441 28 D HA -0.145 4.495 4.640 -0.000 0.000 0.313 28 D C -0.103 176.206 176.300 0.015 0.000 2.994 28 D CA 1.374 55.382 54.000 0.014 0.000 2.691 28 D CB 0.112 40.922 40.800 0.017 0.000 1.149 28 D HN 1.206 nan 8.370 nan 0.000 0.886 29 T N 2.602 117.163 114.554 0.012 0.000 0.541 29 T HA -0.199 4.151 4.350 -0.000 0.000 0.774 29 T C 0.727 175.435 174.700 0.013 0.000 0.992 29 T CA 1.353 63.460 62.100 0.012 0.000 4.077 29 T CB -0.652 68.223 68.868 0.012 0.000 2.303 29 T HN 1.022 nan 8.240 nan 0.000 0.398 30 K N -1.763 118.645 120.400 0.013 0.000 3.130 30 K HA -0.225 4.095 4.320 -0.000 0.000 0.282 30 K C 0.867 177.475 176.600 0.014 0.000 1.145 30 K CA 1.791 58.086 56.287 0.013 0.000 0.831 30 K CB -2.287 30.223 32.500 0.015 0.000 1.226 30 K HN 1.340 nan 8.250 nan 0.000 0.478 31 C N -4.975 114.333 119.300 0.013 0.000 5.262 31 C HA 0.302 4.762 4.460 -0.000 0.000 0.426 31 C C 0.077 175.074 174.990 0.011 0.000 1.393 31 C CA -0.030 58.996 59.018 0.013 0.000 2.237 31 C CB 0.319 28.068 27.740 0.014 0.000 2.827 31 C HN 0.435 nan 8.230 nan 0.000 0.519 32 K N 0.147 120.553 120.400 0.010 0.000 3.235 32 K HA -0.156 4.164 4.320 -0.000 0.000 0.273 32 K C -0.200 176.404 176.600 0.006 0.000 1.183 32 K CA 0.679 56.971 56.287 0.008 0.000 0.807 32 K CB -1.539 30.967 32.500 0.009 0.000 1.297 32 K HN 0.771 nan 8.250 nan 0.000 0.508 33 I N 1.808 122.381 120.570 0.004 0.000 3.045 33 I HA -0.037 4.133 4.170 -0.000 0.000 0.288 33 I C 0.820 176.936 176.117 -0.001 0.000 1.238 33 I CA 0.863 62.163 61.300 -0.001 0.000 1.396 33 I CB 0.347 38.344 38.000 -0.004 0.000 1.355 33 I HN 0.417 nan 8.210 nan 0.000 0.601 34 E N 3.334 123.531 120.200 -0.005 0.000 2.273 34 E HA -0.282 4.068 4.350 -0.000 0.000 0.177 34 E C -0.608 175.992 176.600 0.001 0.000 1.511 34 E CA 1.424 57.822 56.400 -0.004 0.000 0.675 34 E CB -1.000 28.698 29.700 -0.004 0.000 1.094 34 E HN 0.770 nan 8.360 nan 0.000 0.348 35 Q N 0.050 119.853 119.800 0.004 0.000 2.102 35 Q HA 0.614 4.954 4.340 -0.000 0.000 0.157 35 Q C -0.994 175.013 176.000 0.012 0.000 0.620 35 Q CA 0.723 56.531 55.803 0.008 0.000 0.880 35 Q CB 0.797 29.541 28.738 0.009 0.000 1.113 35 Q HN 0.740 nan 8.270 nan 0.000 0.320 36 A N 0.429 123.258 122.820 0.014 0.000 2.538 36 A HA 0.502 4.822 4.320 -0.000 0.000 0.293 36 A C -2.555 175.040 177.584 0.019 0.000 1.065 36 A CA -0.827 51.223 52.037 0.022 0.000 0.936 36 A CB 0.713 19.732 19.000 0.031 0.000 1.481 36 A HN 0.080 nan 8.150 nan 0.000 0.394 37 P HA 0.028 nan 4.420 nan 0.000 0.227 37 P C 0.922 178.233 177.300 0.017 0.000 1.145 37 P CA 2.049 65.156 63.100 0.012 0.000 0.769 37 P CB 0.354 32.058 31.700 0.007 0.000 0.769 38 G N -1.573 107.241 108.800 0.023 0.000 2.619 38 G HA2 0.262 4.222 3.960 -0.000 0.000 0.305 38 G HA3 0.262 4.222 3.960 -0.000 0.000 0.305 38 G C 0.028 174.937 174.900 0.015 0.000 1.330 38 G CA -0.098 45.011 45.100 0.016 0.000 0.789 38 G HN -0.080 nan 8.290 nan 0.000 0.487 39 Q N -1.081 118.703 119.800 -0.026 0.000 2.197 39 Q HA -0.152 4.188 4.340 -0.000 0.000 0.207 39 Q C 1.219 177.229 176.000 0.016 0.000 0.984 39 Q CA 2.569 58.335 55.803 -0.061 0.000 0.869 39 Q CB -0.154 28.479 28.738 -0.175 0.000 0.906 39 Q HN 0.535 nan 8.270 nan 0.000 0.426 40 H N -1.490 117.584 119.070 0.006 0.000 2.755 40 H HA 0.361 4.917 4.556 -0.000 0.000 0.273 40 H C 1.570 176.901 175.328 0.004 0.000 1.055 40 H CA 0.371 56.422 56.048 0.005 0.000 1.191 40 H CB 0.241 30.007 29.762 0.006 0.000 1.536 40 H HN 0.437 nan 8.280 nan 0.000 0.529 41 G N 0.766 109.637 108.800 0.119 0.000 2.516 41 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.221 41 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.221 41 G C 1.843 176.771 174.900 0.047 0.000 1.107 41 G CA 0.922 46.060 45.100 0.064 0.000 0.747 41 G HN 0.450 nan 8.290 nan 0.000 0.567 42 A N -0.219 122.636 122.820 0.058 0.000 2.032 42 A HA -0.014 4.306 4.320 -0.000 0.000 0.221 42 A C 1.903 179.496 177.584 0.016 0.000 1.165 42 A CA 0.843 52.901 52.037 0.036 0.000 0.645 42 A CB -0.174 18.853 19.000 0.045 0.000 0.807 42 A HN 0.266 nan 8.150 nan 0.000 0.453 43 R N -0.120 120.385 120.500 0.008 0.000 2.583 43 R HA 0.232 4.572 4.340 -0.000 0.000 0.268 43 R C -0.048 176.249 176.300 -0.005 0.000 1.101 43 R CA -0.178 55.913 56.100 -0.014 0.000 1.180 43 R CB 0.379 30.653 30.300 -0.043 0.000 1.128 43 R HN 0.282 nan 8.270 nan 0.000 0.568 44 K N 3.479 123.873 120.400 -0.010 0.000 2.533 44 K HA 0.276 4.596 4.320 -0.000 0.000 0.207 44 K C -2.127 174.469 176.600 -0.008 0.000 1.052 44 K CA -1.426 54.857 56.287 -0.007 0.000 1.030 44 K CB 0.658 33.154 32.500 -0.006 0.000 1.522 44 K HN 0.341 nan 8.250 nan 0.000 0.543 45 P HA 0.146 nan 4.420 nan 0.000 0.276 45 P C -0.790 176.508 177.300 -0.004 0.000 1.230 45 P CA -0.243 62.854 63.100 -0.005 0.000 0.776 45 P CB 0.943 32.643 31.700 -0.001 0.000 0.888 46 R N 1.382 121.880 120.500 -0.002 0.000 2.539 46 R HA 0.450 4.790 4.340 -0.000 0.000 0.275 46 R C 0.054 176.355 176.300 0.001 0.000 1.077 46 R CA -0.730 55.370 56.100 -0.001 0.000 1.097 46 R CB 0.238 30.539 30.300 0.001 0.000 1.018 46 R HN 0.381 nan 8.270 nan 0.000 0.483 47 L N 0.107 121.329 121.223 -0.002 0.000 2.322 47 L HA 0.449 4.789 4.340 -0.000 0.000 0.269 47 L C -0.196 176.678 176.870 0.006 0.000 1.012 47 L CA -0.042 54.796 54.840 -0.003 0.000 0.815 47 L CB 2.057 44.103 42.059 -0.022 0.000 1.295 47 L HN 0.610 nan 8.230 nan 0.000 0.438 48 S N 0.274 115.985 115.700 0.019 0.000 2.648 48 S HA 0.337 4.807 4.470 -0.000 0.000 0.305 48 S C 0.514 175.134 174.600 0.033 0.000 1.094 48 S CA -0.365 57.856 58.200 0.035 0.000 0.983 48 S CB 1.061 64.298 63.200 0.063 0.000 1.101 48 S HN 0.761 nan 8.310 nan 0.000 0.514 49 D N 0.645 121.067 120.400 0.037 0.000 2.268 49 D HA -0.236 4.404 4.640 -0.000 0.000 0.189 49 D C 1.391 177.713 176.300 0.037 0.000 1.010 49 D CA 2.613 56.629 54.000 0.027 0.000 0.862 49 D CB -0.337 40.485 40.800 0.036 0.000 0.943 49 D HN 0.645 nan 8.370 nan 0.000 0.451 50 Y N 0.942 121.224 120.300 -0.031 0.000 2.030 50 Y HA -0.206 4.344 4.550 -0.000 0.000 0.274 50 Y C 2.379 178.260 175.900 -0.032 0.000 1.153 50 Y CA 2.264 60.344 58.100 -0.033 0.000 1.115 50 Y CB -0.945 37.501 38.460 -0.023 0.000 0.969 50 Y HN 0.000 nan 8.280 nan 0.000 0.488 51 G N -0.051 108.639 108.800 -0.184 0.000 2.529 51 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 51 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 51 G C 1.768 176.529 174.900 -0.233 0.000 1.177 51 G CA 2.106 47.049 45.100 -0.261 0.000 0.773 51 G HN 0.421 nan 8.290 nan 0.000 0.573 52 V N 0.471 120.303 119.914 -0.136 0.000 2.287 52 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 52 V C 2.887 178.892 176.094 -0.149 0.000 1.053 52 V CA 2.382 64.616 62.300 -0.110 0.000 1.027 52 V CB -0.708 31.076 31.823 -0.065 0.000 0.646 52 V HN 0.451 nan 8.190 nan 0.000 0.447 53 Q N -0.749 118.944 119.800 -0.177 0.000 2.170 53 Q HA -0.187 4.153 4.340 -0.000 0.000 0.203 53 Q C 2.325 178.178 176.000 -0.244 0.000 0.976 53 Q CA 1.530 57.216 55.803 -0.195 0.000 0.858 53 Q CB -0.216 28.426 28.738 -0.160 0.000 0.907 53 Q HN 0.590 nan 8.270 nan 0.000 0.433 54 L N 0.146 121.156 121.223 -0.357 0.000 2.017 54 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 54 L C 2.283 179.036 176.870 -0.195 0.000 1.073 54 L CA 1.141 55.776 54.840 -0.341 0.000 0.745 54 L CB -0.011 41.745 42.059 -0.504 0.000 0.894 54 L HN 0.125 nan 8.230 nan 0.000 0.432 55 R N 0.156 120.556 120.500 -0.167 0.000 2.075 55 R HA -0.221 4.119 4.340 -0.000 0.000 0.230 55 R C 2.054 178.303 176.300 -0.086 0.000 1.140 55 R CA 1.550 57.585 56.100 -0.108 0.000 0.928 55 R CB -0.855 29.390 30.300 -0.091 0.000 0.834 55 R HN 0.257 nan 8.270 nan 0.000 0.429 56 E N 0.745 120.892 120.200 -0.088 0.000 2.169 56 E HA -0.244 4.106 4.350 -0.000 0.000 0.202 56 E C 1.712 178.279 176.600 -0.054 0.000 1.016 56 E CA 1.748 58.109 56.400 -0.064 0.000 0.817 56 E CB -0.038 29.617 29.700 -0.075 0.000 0.736 56 E HN 0.135 nan 8.360 nan 0.000 0.462 57 K N -0.068 120.280 120.400 -0.088 0.000 2.098 57 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 57 K C 2.158 178.784 176.600 0.043 0.000 1.051 57 K CA 1.343 57.595 56.287 -0.059 0.000 0.957 57 K CB -0.153 32.221 32.500 -0.210 0.000 0.738 57 K HN 0.093 nan 8.250 nan 0.000 0.447 58 Q N 1.666 121.457 119.800 -0.016 0.000 2.050 58 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 58 Q C 2.112 178.100 176.000 -0.018 0.000 0.980 58 Q CA 2.060 57.861 55.803 -0.004 0.000 0.840 58 Q CB -0.109 28.603 28.738 -0.044 0.000 0.898 58 Q HN 0.335 nan 8.270 nan 0.000 0.424 59 K N -0.590 119.788 120.400 -0.036 0.000 1.969 59 K HA -0.159 4.161 4.320 -0.000 0.000 0.216 59 K C 1.896 178.478 176.600 -0.031 0.000 1.048 59 K CA 1.740 57.999 56.287 -0.047 0.000 0.948 59 K CB -0.788 31.683 32.500 -0.049 0.000 0.726 59 K HN 0.210 nan 8.250 nan 0.000 0.442 60 V N 2.000 121.910 119.914 -0.007 0.000 2.794 60 V HA -0.244 3.876 4.120 -0.000 0.000 0.260 60 V C 2.453 178.475 176.094 -0.119 0.000 1.103 60 V CA 2.160 64.457 62.300 -0.005 0.000 1.125 60 V CB -0.614 31.221 31.823 0.021 0.000 0.702 60 V HN 0.447 nan 8.190 nan 0.000 0.494 61 R N 0.400 120.823 120.500 -0.128 0.000 2.064 61 R HA -0.032 4.308 4.340 -0.000 0.000 0.221 61 R C 2.518 178.727 176.300 -0.153 0.000 1.136 61 R CA 1.053 56.965 56.100 -0.313 0.000 0.980 61 R CB -0.329 29.934 30.300 -0.061 0.000 0.876 61 R HN 0.633 nan 8.270 nan 0.000 0.437 62 R N 0.303 120.752 120.500 -0.085 0.000 2.237 62 R HA -0.022 4.318 4.340 -0.000 0.000 0.219 62 R C 2.073 178.341 176.300 -0.052 0.000 1.080 62 R CA 1.052 57.100 56.100 -0.088 0.000 0.995 62 R CB -0.566 29.646 30.300 -0.145 0.000 0.875 62 R HN 0.288 nan 8.270 nan 0.000 0.462 63 I N 0.565 121.131 120.570 -0.006 0.000 2.163 63 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 63 I C 1.481 177.585 176.117 -0.020 0.000 1.085 63 I CA 1.550 62.851 61.300 0.003 0.000 1.347 63 I CB -0.194 37.867 38.000 0.101 0.000 1.044 63 I HN 0.097 nan 8.210 nan 0.000 0.408 64 Y N 0.221 120.445 120.300 -0.126 0.000 2.523 64 Y HA 0.193 4.743 4.550 -0.000 0.000 0.279 64 Y C 1.942 177.801 175.900 -0.068 0.000 1.139 64 Y CA 0.453 58.493 58.100 -0.100 0.000 1.296 64 Y CB 0.005 38.397 38.460 -0.114 0.000 1.045 64 Y HN 0.305 nan 8.280 nan 0.000 0.538 65 G N -0.293 108.546 108.800 0.066 0.000 2.358 65 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.224 65 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.224 65 G C 0.310 175.238 174.900 0.046 0.000 1.073 65 G CA -0.110 45.017 45.100 0.045 0.000 0.635 65 G HN 0.431 nan 8.290 nan 0.000 0.509 66 V N 0.964 120.912 119.914 0.056 0.000 2.832 66 V HA 0.340 4.460 4.120 -0.000 0.000 0.299 66 V C 1.365 177.486 176.094 0.046 0.000 1.201 66 V CA 0.521 62.855 62.300 0.057 0.000 1.325 66 V CB 0.261 32.115 31.823 0.052 0.000 0.871 66 V HN 0.564 nan 8.190 nan 0.000 0.509 67 L N 1.657 122.935 121.223 0.091 0.000 2.567 67 L HA 0.392 4.732 4.340 -0.000 0.000 0.238 67 L C 1.759 178.742 176.870 0.188 0.000 1.168 67 L CA -0.331 54.575 54.840 0.111 0.000 0.817 67 L CB 0.608 42.724 42.059 0.095 0.000 1.409 67 L HN 0.900 nan 8.230 nan 0.000 0.502 68 E N 0.604 120.910 120.200 0.177 0.000 2.007 68 E HA -0.273 4.077 4.350 -0.000 0.000 0.203 68 E C 1.950 178.663 176.600 0.188 0.000 1.020 68 E CA 1.907 58.434 56.400 0.212 0.000 0.845 68 E CB -0.131 29.649 29.700 0.134 0.000 0.779 68 E HN 0.412 nan 8.360 nan 0.000 0.466 69 R N 0.514 121.074 120.500 0.100 0.000 2.179 69 R HA -0.244 4.096 4.340 -0.000 0.000 0.238 69 R C 2.538 178.871 176.300 0.055 0.000 1.119 69 R CA 2.632 58.763 56.100 0.051 0.000 0.915 69 R CB -1.099 29.216 30.300 0.025 0.000 0.870 69 R HN 0.438 nan 8.270 nan 0.000 0.432 70 Q N -1.515 118.311 119.800 0.044 0.000 2.096 70 Q HA -0.228 4.112 4.340 -0.000 0.000 0.208 70 Q C 1.982 177.992 176.000 0.017 0.000 0.993 70 Q CA 2.047 57.825 55.803 -0.042 0.000 0.862 70 Q CB -0.338 28.380 28.738 -0.033 0.000 0.915 70 Q HN 0.366 nan 8.270 nan 0.000 0.416 71 F N 1.189 121.165 119.950 0.044 0.000 2.069 71 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 71 F C 2.399 178.359 175.800 0.266 0.000 1.113 71 F CA 1.762 59.889 58.000 0.211 0.000 1.214 71 F CB -0.706 38.414 39.000 0.201 0.000 0.978 71 F HN -0.014 nan 8.300 nan 0.000 0.474 72 R N 0.848 121.505 120.500 0.263 0.000 2.143 72 R HA -0.273 4.067 4.340 -0.000 0.000 0.239 72 R C 2.010 178.392 176.300 0.137 0.000 1.126 72 R CA 2.563 58.710 56.100 0.079 0.000 0.927 72 R CB -1.067 29.171 30.300 -0.103 0.000 0.860 72 R HN 0.501 nan 8.270 nan 0.000 0.433 73 N N -1.636 117.098 118.700 0.056 0.000 2.132 73 N HA -0.248 4.492 4.740 -0.000 0.000 0.191 73 N C 1.435 177.009 175.510 0.107 0.000 1.015 73 N CA 1.567 54.625 53.050 0.013 0.000 0.864 73 N CB -0.306 38.120 38.487 -0.101 0.000 1.006 73 N HN 0.219 nan 8.380 nan 0.000 0.430 74 Y N 0.045 120.460 120.300 0.191 0.000 2.163 74 Y HA -0.199 4.351 4.550 0.000 0.000 0.288 74 Y C 2.282 178.283 175.900 0.169 0.000 1.136 74 Y CA 0.739 58.954 58.100 0.192 0.000 1.147 74 Y CB -1.060 37.584 38.460 0.307 0.000 0.987 74 Y HN 0.167 nan 8.280 nan 0.000 0.509 75 Y N 1.087 121.547 120.300 0.266 0.000 2.274 75 Y HA -0.219 4.331 4.550 -0.000 0.000 0.290 75 Y C 2.396 178.361 175.900 0.109 0.000 1.145 75 Y CA 1.904 60.097 58.100 0.154 0.000 1.203 75 Y CB -0.307 38.272 38.460 0.198 0.000 0.984 75 Y HN 0.023 nan 8.280 nan 0.000 0.533 76 K N 0.058 120.523 120.400 0.108 0.000 2.280 76 K HA -0.230 4.089 4.320 -0.000 0.000 0.202 76 K C 1.835 178.392 176.600 -0.071 0.000 1.047 76 K CA 1.645 57.924 56.287 -0.014 0.000 0.942 76 K CB -0.021 32.504 32.500 0.040 0.000 0.739 76 K HN 0.453 nan 8.250 nan 0.000 0.457 77 E N -0.460 119.729 120.200 -0.017 0.000 2.251 77 E HA 0.083 4.433 4.350 -0.000 0.000 0.194 77 E C 1.524 178.087 176.600 -0.062 0.000 0.964 77 E CA 0.694 57.088 56.400 -0.010 0.000 0.868 77 E CB 0.059 29.802 29.700 0.073 0.000 0.828 77 E HN 0.289 nan 8.360 nan 0.000 0.481 78 A N 0.698 123.462 122.820 -0.093 0.000 2.084 78 A HA -0.105 4.215 4.320 -0.000 0.000 0.221 78 A C 2.223 179.699 177.584 -0.179 0.000 1.161 78 A CA 1.927 53.891 52.037 -0.122 0.000 0.653 78 A CB -0.629 18.303 19.000 -0.114 0.000 0.802 78 A HN 0.392 nan 8.150 nan 0.000 0.457 79 A N 0.363 123.026 122.820 -0.262 0.000 1.920 79 A HA 0.086 4.406 4.320 -0.000 0.000 0.209 79 A C 2.052 179.567 177.584 -0.116 0.000 1.229 79 A CA 0.822 52.733 52.037 -0.211 0.000 0.671 79 A CB -0.337 18.487 19.000 -0.293 0.000 0.886 79 A HN 0.617 nan 8.150 nan 0.000 0.461 80 R N -0.015 120.424 120.500 -0.101 0.000 2.293 80 R HA 0.078 4.418 4.340 -0.000 0.000 0.219 80 R C -0.203 176.071 176.300 -0.043 0.000 1.091 80 R CA 0.466 56.530 56.100 -0.059 0.000 1.004 80 R CB -0.811 29.461 30.300 -0.046 0.000 0.865 80 R HN 0.367 nan 8.270 nan 0.000 0.469 81 L N 2.306 123.500 121.223 -0.047 0.000 2.319 81 L HA 0.188 4.528 4.340 -0.000 0.000 0.280 81 L C 0.967 177.819 176.870 -0.030 0.000 1.099 81 L CA -0.415 54.406 54.840 -0.032 0.000 0.828 81 L CB 1.346 43.388 42.059 -0.030 0.000 1.150 81 L HN 0.101 nan 8.230 nan 0.000 0.442 82 K N 2.249 122.636 120.400 -0.021 0.000 2.304 82 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 82 K C 1.025 177.615 176.600 -0.018 0.000 1.044 82 K CA 0.961 57.237 56.287 -0.018 0.000 0.932 82 K CB -0.338 32.155 32.500 -0.012 0.000 0.735 82 K HN 0.818 nan 8.250 nan 0.000 0.468 83 G N 1.998 110.786 108.800 -0.020 0.000 2.572 83 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.261 83 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.261 83 G C -0.409 174.477 174.900 -0.023 0.000 1.197 83 G CA -0.687 44.401 45.100 -0.019 0.000 0.870 83 G HN 0.292 nan 8.290 nan 0.000 0.548 84 N N 0.387 119.076 118.700 -0.018 0.000 2.411 84 N HA -0.072 4.668 4.740 -0.000 0.000 0.261 84 N C 1.243 176.742 175.510 -0.018 0.000 1.248 84 N CA 0.641 53.683 53.050 -0.014 0.000 0.885 84 N CB 0.693 39.175 38.487 -0.008 0.000 1.062 84 N HN 0.307 nan 8.380 nan 0.000 0.471 85 T N 3.062 117.603 114.554 -0.022 0.000 2.721 85 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 85 T C 1.791 176.493 174.700 0.004 0.000 1.038 85 T CA 1.661 63.739 62.100 -0.037 0.000 1.145 85 T CB -0.633 68.205 68.868 -0.050 0.000 0.858 85 T HN 0.759 nan 8.240 nan 0.000 0.459 86 G N 1.572 110.388 108.800 0.027 0.000 2.771 86 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.214 86 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.214 86 G C 1.361 176.272 174.900 0.017 0.000 1.331 86 G CA 0.906 46.031 45.100 0.041 0.000 0.812 86 G HN 0.382 nan 8.290 nan 0.000 0.628 87 E N 0.934 121.132 120.200 -0.004 0.000 2.049 87 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 87 E C 2.565 179.145 176.600 -0.033 0.000 1.007 87 E CA 1.572 57.957 56.400 -0.025 0.000 0.809 87 E CB -0.458 29.221 29.700 -0.036 0.000 0.749 87 E HN 0.276 nan 8.360 nan 0.000 0.450 88 N N 0.875 119.558 118.700 -0.029 0.000 2.112 88 N HA -0.245 4.495 4.740 -0.000 0.000 0.200 88 N C 1.913 177.399 175.510 -0.039 0.000 1.011 88 N CA 1.555 54.584 53.050 -0.035 0.000 0.891 88 N CB -0.728 37.737 38.487 -0.037 0.000 1.060 88 N HN 0.199 nan 8.380 nan 0.000 0.478 89 L N -0.117 121.098 121.223 -0.013 0.000 1.976 89 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 89 L C 1.811 178.631 176.870 -0.083 0.000 1.071 89 L CA 1.028 55.872 54.840 0.006 0.000 0.746 89 L CB -0.283 41.842 42.059 0.110 0.000 0.890 89 L HN 0.159 nan 8.230 nan 0.000 0.432 90 L N -0.058 121.123 121.223 -0.070 0.000 2.043 90 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 90 L C 2.876 179.667 176.870 -0.131 0.000 1.075 90 L CA 2.104 56.876 54.840 -0.113 0.000 0.752 90 L CB -2.100 39.925 42.059 -0.057 0.000 0.891 90 L HN 0.406 nan 8.230 nan 0.000 0.432 91 A N -0.454 122.302 122.820 -0.106 0.000 1.858 91 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 91 A C 2.262 179.782 177.584 -0.108 0.000 1.190 91 A CA 1.149 53.131 52.037 -0.093 0.000 0.617 91 A CB -0.631 18.326 19.000 -0.071 0.000 0.827 91 A HN 0.289 nan 8.150 nan 0.000 0.443 92 L N -0.464 120.660 121.223 -0.166 0.000 2.043 92 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 92 L C 2.561 179.171 176.870 -0.434 0.000 1.075 92 L CA 1.756 56.427 54.840 -0.281 0.000 0.752 92 L CB -1.187 40.663 42.059 -0.349 0.000 0.891 92 L HN 0.436 nan 8.230 nan 0.000 0.432 93 L N -1.039 119.906 121.223 -0.464 0.000 2.044 93 L HA -0.179 4.161 4.340 -0.000 0.000 0.205 93 L C 2.490 179.351 176.870 -0.015 0.000 1.075 93 L CA 0.780 55.317 54.840 -0.504 0.000 0.747 93 L CB -0.403 41.045 42.059 -1.018 0.000 0.903 93 L HN 0.165 nan 8.230 nan 0.000 0.435 94 E N 0.746 120.995 120.200 0.082 0.000 2.153 94 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 94 E C 2.030 178.801 176.600 0.284 0.000 0.988 94 E CA 1.244 57.821 56.400 0.294 0.000 0.811 94 E CB -0.317 29.466 29.700 0.139 0.000 0.746 94 E HN 0.343 nan 8.360 nan 0.000 0.466 95 G N -0.104 108.785 108.800 0.148 0.000 2.679 95 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.212 95 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.212 95 G C 0.493 175.460 174.900 0.112 0.000 1.137 95 G CA -0.272 44.896 45.100 0.113 0.000 0.787 95 G HN 0.078 nan 8.290 nan 0.000 0.534 96 R N 0.392 120.980 120.500 0.147 0.000 2.458 96 R HA 0.151 4.491 4.340 -0.000 0.000 0.303 96 R C 1.515 177.944 176.300 0.215 0.000 1.013 96 R CA -0.386 55.826 56.100 0.186 0.000 1.026 96 R CB 0.644 31.074 30.300 0.217 0.000 0.948 96 R HN 0.268 nan 8.270 nan 0.000 0.417 97 L N 4.068 125.423 121.223 0.220 0.000 2.013 97 L HA -0.314 4.026 4.340 -0.000 0.000 0.212 97 L C 1.861 178.839 176.870 0.179 0.000 1.073 97 L CA 2.203 57.157 54.840 0.190 0.000 0.753 97 L CB -0.269 41.897 42.059 0.179 0.000 0.890 97 L HN 0.787 nan 8.230 nan 0.000 0.432 98 D N -0.887 119.621 120.400 0.180 0.000 2.158 98 D HA -0.306 4.333 4.640 -0.000 0.000 0.197 98 D C 1.745 178.143 176.300 0.164 0.000 0.995 98 D CA 2.032 56.129 54.000 0.162 0.000 0.846 98 D CB -0.791 40.100 40.800 0.152 0.000 0.941 98 D HN 0.528 nan 8.370 nan 0.000 0.456 99 N N 0.178 118.982 118.700 0.174 0.000 2.135 99 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 99 N C 1.910 177.549 175.510 0.216 0.000 1.027 99 N CA 1.463 54.602 53.050 0.148 0.000 0.849 99 N CB -0.152 38.440 38.487 0.176 0.000 1.002 99 N HN 0.019 nan 8.380 nan 0.000 0.425 100 V N 0.138 120.197 119.914 0.241 0.000 2.250 100 V HA -0.265 3.855 4.120 -0.000 0.000 0.250 100 V C 2.310 178.496 176.094 0.155 0.000 1.060 100 V CA 1.676 64.123 62.300 0.246 0.000 1.030 100 V CB -0.638 31.347 31.823 0.270 0.000 0.643 100 V HN 0.228 nan 8.190 nan 0.000 0.445 101 V N -1.091 118.929 119.914 0.177 0.000 2.282 101 V HA -0.355 3.765 4.120 -0.000 0.000 0.249 101 V C 2.158 178.312 176.094 0.100 0.000 1.057 101 V CA 2.791 65.206 62.300 0.192 0.000 1.032 101 V CB -0.749 31.216 31.823 0.238 0.000 0.645 101 V HN 0.724 nan 8.190 nan 0.000 0.447 102 Y N 1.285 121.592 120.300 0.013 0.000 2.128 102 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 102 Y C 2.637 178.464 175.900 -0.122 0.000 1.154 102 Y CA 1.763 59.839 58.100 -0.040 0.000 1.149 102 Y CB -0.168 38.266 38.460 -0.042 0.000 0.976 102 Y HN 0.100 nan 8.280 nan 0.000 0.505 103 R N -0.156 120.327 120.500 -0.028 0.000 2.285 103 R HA -0.052 4.288 4.340 -0.000 0.000 0.213 103 R C 1.089 177.171 176.300 -0.363 0.000 1.068 103 R CA 1.038 57.029 56.100 -0.182 0.000 1.004 103 R CB -0.394 29.873 30.300 -0.055 0.000 0.873 103 R HN 0.473 nan 8.270 nan 0.000 0.467 104 M N -0.231 119.106 119.600 -0.437 0.000 2.738 104 M HA 0.156 4.636 4.480 -0.000 0.000 0.295 104 M C 0.773 176.512 176.300 -0.935 0.000 1.266 104 M CA 0.072 54.947 55.300 -0.708 0.000 0.985 104 M CB 0.951 33.027 32.600 -0.873 0.000 1.365 104 M HN 0.346 nan 8.290 nan 0.000 0.492 105 G N 0.773 109.216 108.800 -0.594 0.000 2.609 105 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.235 105 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.235 105 G C 0.098 174.865 174.900 -0.221 0.000 1.177 105 G CA -0.101 44.749 45.100 -0.417 0.000 0.707 105 G HN 0.412 nan 8.290 nan 0.000 0.513 106 F N 2.474 122.352 119.950 -0.119 0.000 2.635 106 F HA 0.401 4.928 4.527 -0.000 0.000 0.379 106 F C 1.466 177.226 175.800 -0.067 0.000 1.094 106 F CA 0.733 58.689 58.000 -0.074 0.000 1.300 106 F CB -0.712 38.264 39.000 -0.040 0.000 1.035 106 F HN 1.587 nan 8.300 nan 0.000 0.581 107 G N 1.171 110.061 108.800 0.150 0.000 2.892 107 G HA2 0.188 4.148 3.960 -0.000 0.000 0.686 107 G HA3 0.188 4.148 3.960 -0.000 0.000 0.686 107 G C 0.511 175.437 174.900 0.043 0.000 1.244 107 G CA -0.362 44.795 45.100 0.096 0.000 0.947 107 G HN 1.181 nan 8.290 nan 0.000 0.584 108 A N 2.127 124.982 122.820 0.058 0.000 1.825 108 A HA 0.438 4.758 4.320 -0.000 0.000 0.214 108 A C 1.994 179.682 177.584 0.173 0.000 1.206 108 A CA 2.821 54.889 52.037 0.052 0.000 0.609 108 A CB -0.762 18.273 19.000 0.060 0.000 0.851 108 A HN 2.528 nan 8.150 nan 0.000 0.445 109 T N -4.433 110.273 114.554 0.253 0.000 2.948 109 T HA 0.514 4.864 4.350 -0.000 0.000 0.285 109 T C 0.803 175.702 174.700 0.332 0.000 1.019 109 T CA -0.538 61.789 62.100 0.378 0.000 1.013 109 T CB 1.342 70.317 68.868 0.179 0.000 1.117 109 T HN 0.313 nan 8.240 nan 0.000 0.533 110 R N 0.245 120.758 120.500 0.023 0.000 2.081 110 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 110 R C 2.692 179.024 176.300 0.053 0.000 1.131 110 R CA 1.344 57.420 56.100 -0.040 0.000 0.960 110 R CB -0.975 29.135 30.300 -0.317 0.000 0.856 110 R HN 0.815 nan 8.270 nan 0.000 0.436 111 A N 1.278 124.124 122.820 0.044 0.000 1.933 111 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 111 A C 2.048 179.682 177.584 0.082 0.000 1.175 111 A CA 1.614 53.693 52.037 0.069 0.000 0.628 111 A CB -0.390 18.654 19.000 0.073 0.000 0.814 111 A HN 0.449 nan 8.150 nan 0.000 0.444 112 E N -0.159 120.096 120.200 0.092 0.000 2.107 112 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 112 E C 2.042 178.694 176.600 0.087 0.000 0.982 112 E CA 0.907 57.355 56.400 0.079 0.000 0.809 112 E CB -0.262 29.488 29.700 0.084 0.000 0.756 112 E HN 0.515 nan 8.360 nan 0.000 0.459 113 A N 1.911 124.808 122.820 0.129 0.000 1.972 113 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 113 A C 2.203 179.859 177.584 0.120 0.000 1.169 113 A CA 1.335 53.456 52.037 0.141 0.000 0.635 113 A CB -0.625 18.495 19.000 0.200 0.000 0.810 113 A HN 0.235 nan 8.150 nan 0.000 0.446 114 R N -0.121 120.447 120.500 0.114 0.000 2.115 114 R HA -0.300 4.040 4.340 -0.000 0.000 0.239 114 R C 2.392 178.772 176.300 0.133 0.000 1.133 114 R CA 2.454 58.624 56.100 0.117 0.000 0.935 114 R CB -0.596 29.770 30.300 0.109 0.000 0.853 114 R HN 0.699 nan 8.270 nan 0.000 0.433 115 Q N 0.355 120.223 119.800 0.114 0.000 2.173 115 Q HA -0.182 4.158 4.340 -0.000 0.000 0.208 115 Q C 2.294 178.366 176.000 0.119 0.000 0.989 115 Q CA 1.969 57.844 55.803 0.119 0.000 0.872 115 Q CB -0.184 28.502 28.738 -0.087 0.000 0.909 115 Q HN 0.517 nan 8.270 nan 0.000 0.420 116 L N -0.515 120.744 121.223 0.061 0.000 2.083 116 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 116 L C 2.299 179.224 176.870 0.092 0.000 1.083 116 L CA 0.903 55.774 54.840 0.052 0.000 0.752 116 L CB -0.288 41.795 42.059 0.041 0.000 0.899 116 L HN 0.201 nan 8.230 nan 0.000 0.433 117 V N -1.387 118.593 119.914 0.109 0.000 2.255 117 V HA -0.267 3.853 4.120 -0.000 0.000 0.243 117 V C 2.598 178.756 176.094 0.107 0.000 1.038 117 V CA 1.897 64.255 62.300 0.097 0.000 1.008 117 V CB -0.756 31.130 31.823 0.105 0.000 0.645 117 V HN 0.490 nan 8.190 nan 0.000 0.449 118 S N 0.116 115.902 115.700 0.142 0.000 2.387 118 S HA -0.273 4.197 4.470 -0.000 0.000 0.230 118 S C 1.566 176.183 174.600 0.029 0.000 1.035 118 S CA 1.877 60.135 58.200 0.097 0.000 1.014 118 S CB -0.563 62.707 63.200 0.116 0.000 0.836 118 S HN 0.783 nan 8.310 nan 0.000 0.466 119 H N 1.468 120.550 119.070 0.020 0.000 2.708 119 H HA 0.390 4.946 4.556 -0.000 0.000 0.309 119 H C 0.578 175.907 175.328 0.002 0.000 1.084 119 H CA 0.098 56.153 56.048 0.011 0.000 1.165 119 H CB -0.366 29.402 29.762 0.009 0.000 1.388 119 H HN 0.408 nan 8.280 nan 0.000 0.553 120 K N -0.881 119.562 120.400 0.072 0.000 2.960 120 K HA -0.284 4.036 4.320 -0.000 0.000 0.259 120 K C 1.071 177.687 176.600 0.028 0.000 1.025 120 K CA 0.481 56.790 56.287 0.036 0.000 0.756 120 K CB -1.244 31.267 32.500 0.019 0.000 1.221 120 K HN 0.524 nan 8.250 nan 0.000 0.483 121 A N 0.102 122.946 122.820 0.039 0.000 2.132 121 A HA 0.080 4.400 4.320 -0.000 0.000 0.213 121 A C 0.879 178.437 177.584 -0.044 0.000 1.154 121 A CA 0.442 52.478 52.037 -0.003 0.000 0.753 121 A CB 0.178 19.177 19.000 -0.002 0.000 0.826 121 A HN 0.234 nan 8.150 nan 0.000 0.469 122 I N -1.101 119.453 120.570 -0.026 0.000 2.924 122 I HA 0.620 4.790 4.170 -0.000 0.000 0.316 122 I C -0.041 176.045 176.117 -0.052 0.000 1.014 122 I CA -0.808 60.463 61.300 -0.047 0.000 1.106 122 I CB 1.138 39.134 38.000 -0.007 0.000 1.311 122 I HN 0.413 nan 8.210 nan 0.000 0.502 123 M N 3.008 122.571 119.600 -0.063 0.000 2.333 123 M HA 0.470 4.950 4.480 -0.000 0.000 0.286 123 M C -2.359 173.898 176.300 -0.072 0.000 1.113 123 M CA -0.462 54.797 55.300 -0.069 0.000 0.959 123 M CB 1.937 34.506 32.600 -0.053 0.000 1.776 123 M HN 0.178 nan 8.290 nan 0.000 0.492 124 V N 5.131 124.976 119.914 -0.115 0.000 2.347 124 V HA 0.438 4.558 4.120 -0.000 0.000 0.280 124 V C -0.219 175.842 176.094 -0.055 0.000 1.021 124 V CA -0.335 61.901 62.300 -0.106 0.000 0.847 124 V CB 1.101 32.780 31.823 -0.240 0.000 0.990 124 V HN 1.104 nan 8.190 nan 0.000 0.444 125 N N 4.030 122.722 118.700 -0.014 0.000 2.726 125 N HA -0.161 4.579 4.740 -0.000 0.000 0.253 125 N C 0.994 176.505 175.510 0.001 0.000 1.059 125 N CA 1.315 54.368 53.050 0.006 0.000 0.701 125 N CB -1.123 37.375 38.487 0.019 0.000 0.899 125 N HN 1.470 nan 8.380 nan 0.000 0.548 126 G N -1.164 107.633 108.800 -0.005 0.000 2.203 126 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.263 126 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.263 126 G C 0.068 174.962 174.900 -0.009 0.000 1.012 126 G CA 0.841 45.938 45.100 -0.006 0.000 0.749 126 G HN 0.604 nan 8.290 nan 0.000 0.512 127 R N -1.078 119.411 120.500 -0.019 0.000 2.538 127 R HA 0.578 4.918 4.340 -0.000 0.000 0.292 127 R C 0.025 176.302 176.300 -0.039 0.000 1.008 127 R CA -0.451 55.638 56.100 -0.019 0.000 0.896 127 R CB 2.157 32.454 30.300 -0.004 0.000 1.187 127 R HN 0.429 nan 8.270 nan 0.000 0.440 128 V N 4.322 124.219 119.914 -0.027 0.000 2.811 128 V HA 0.456 4.576 4.120 -0.000 0.000 0.302 128 V C -0.723 175.352 176.094 -0.032 0.000 1.063 128 V CA 0.170 62.451 62.300 -0.032 0.000 1.088 128 V CB 1.210 33.024 31.823 -0.016 0.000 0.982 128 V HN 0.493 nan 8.190 nan 0.000 0.485 129 V N 6.867 126.754 119.914 -0.045 0.000 2.668 129 V HA 0.451 4.571 4.120 -0.000 0.000 0.304 129 V C -0.134 175.966 176.094 0.011 0.000 1.071 129 V CA -0.602 61.681 62.300 -0.029 0.000 0.894 129 V CB 2.035 33.763 31.823 -0.158 0.000 1.008 129 V HN 0.968 nan 8.190 nan 0.000 0.425 130 N N 4.286 123.013 118.700 0.045 0.000 2.389 130 N HA 0.265 5.005 4.740 -0.000 0.000 0.260 130 N C -0.519 175.038 175.510 0.079 0.000 1.191 130 N CA -0.134 52.949 53.050 0.054 0.000 0.885 130 N CB 0.865 39.370 38.487 0.029 0.000 1.162 130 N HN 0.616 nan 8.380 nan 0.000 0.512 131 I N 1.058 121.699 120.570 0.118 0.000 2.460 131 I HA 0.279 4.449 4.170 -0.000 0.000 0.277 131 I C 1.271 177.495 176.117 0.179 0.000 1.057 131 I CA -0.642 60.748 61.300 0.149 0.000 1.179 131 I CB 1.476 39.592 38.000 0.192 0.000 1.329 131 I HN 0.027 nan 8.210 nan 0.000 0.478 132 A N 3.615 126.523 122.820 0.147 0.000 2.042 132 A HA -0.198 4.122 4.320 -0.000 0.000 0.222 132 A C 2.113 179.812 177.584 0.193 0.000 1.167 132 A CA 2.226 54.358 52.037 0.159 0.000 0.649 132 A CB -0.397 18.686 19.000 0.138 0.000 0.809 132 A HN 0.722 nan 8.150 nan 0.000 0.457 133 S N -2.195 113.617 115.700 0.185 0.000 2.671 133 S HA 0.157 4.627 4.470 -0.000 0.000 0.220 133 S C 0.250 174.973 174.600 0.204 0.000 0.951 133 S CA -0.524 57.796 58.200 0.201 0.000 0.932 133 S CB -0.753 62.530 63.200 0.139 0.000 0.777 133 S HN 0.464 nan 8.310 nan 0.000 0.508 134 Y N 2.370 122.727 120.300 0.096 0.000 2.511 134 Y HA 0.267 4.817 4.550 -0.000 0.000 0.332 134 Y C 0.521 176.459 175.900 0.062 0.000 1.177 134 Y CA -0.228 57.913 58.100 0.069 0.000 1.422 134 Y CB 0.500 38.992 38.460 0.054 0.000 1.271 134 Y HN 0.138 nan 8.280 nan 0.000 0.550 135 Q N 4.855 124.618 119.800 -0.061 0.000 2.456 135 Q HA 0.310 4.650 4.340 -0.000 0.000 0.234 135 Q C -1.287 174.776 176.000 0.105 0.000 1.061 135 Q CA -0.394 55.422 55.803 0.021 0.000 0.896 135 Q CB 0.475 29.172 28.738 -0.068 0.000 1.233 135 Q HN 0.583 nan 8.270 nan 0.000 0.506 136 V N 3.390 123.385 119.914 0.134 0.000 2.450 136 V HA 0.105 4.225 4.120 -0.000 0.000 0.281 136 V C 0.361 176.224 176.094 -0.384 0.000 1.019 136 V CA 0.031 62.306 62.300 -0.042 0.000 1.062 136 V CB 0.382 32.097 31.823 -0.179 0.000 0.979 136 V HN 0.724 nan 8.190 nan 0.000 0.477 137 S N 7.962 123.546 115.700 -0.194 0.000 2.645 137 S HA 0.385 4.855 4.470 -0.000 0.000 0.266 137 S C -2.056 172.411 174.600 -0.221 0.000 1.258 137 S CA -0.767 57.320 58.200 -0.189 0.000 0.990 137 S CB 0.866 64.051 63.200 -0.025 0.000 0.967 137 S HN 0.710 nan 8.310 nan 0.000 0.556 138 P HA 0.173 nan 4.420 nan 0.000 0.272 138 P C -0.178 177.278 177.300 0.259 0.000 1.240 138 P CA -0.031 63.302 63.100 0.389 0.000 0.791 138 P CB 0.280 32.179 31.700 0.331 0.000 0.978 139 N N -2.199 116.683 118.700 0.303 0.000 2.927 139 N HA -0.150 4.590 4.740 -0.000 0.000 0.220 139 N C -0.077 175.532 175.510 0.165 0.000 0.845 139 N CA 1.472 54.633 53.050 0.186 0.000 1.089 139 N CB -2.118 36.444 38.487 0.125 0.000 0.994 139 N HN 0.521 nan 8.380 nan 0.000 0.616 140 D N 1.442 121.942 120.400 0.167 0.000 2.478 140 D HA 0.194 4.834 4.640 -0.000 0.000 0.234 140 D C 0.826 177.207 176.300 0.134 0.000 1.154 140 D CA 0.220 54.290 54.000 0.117 0.000 0.874 140 D CB 0.918 41.760 40.800 0.070 0.000 1.198 140 D HN 0.227 nan 8.370 nan 0.000 0.455 141 V N -0.659 119.308 119.914 0.089 0.000 2.394 141 V HA 0.439 4.559 4.120 -0.000 0.000 0.282 141 V C 0.059 176.199 176.094 0.077 0.000 1.031 141 V CA -0.879 61.472 62.300 0.086 0.000 0.881 141 V CB 1.583 33.443 31.823 0.062 0.000 0.982 141 V HN 0.193 nan 8.190 nan 0.000 0.451 142 V N 5.050 125.033 119.914 0.114 0.000 2.240 142 V HA 0.451 4.571 4.120 -0.000 0.000 0.265 142 V C 0.822 177.028 176.094 0.188 0.000 1.073 142 V CA 0.332 62.714 62.300 0.136 0.000 0.857 142 V CB -0.070 31.865 31.823 0.186 0.000 1.114 142 V HN 1.174 nan 8.190 nan 0.000 0.469 143 S N 5.184 120.931 115.700 0.079 0.000 2.690 143 S HA 0.810 5.280 4.470 -0.000 0.000 0.285 143 S C -0.359 174.169 174.600 -0.121 0.000 1.135 143 S CA -0.752 57.456 58.200 0.014 0.000 1.020 143 S CB 1.717 64.912 63.200 -0.009 0.000 1.159 143 S HN 0.372 nan 8.310 nan 0.000 0.534 144 I N 0.160 120.601 120.570 -0.216 0.000 2.730 144 I HA 0.405 4.575 4.170 -0.000 0.000 0.298 144 I C -0.120 175.897 176.117 -0.166 0.000 1.089 144 I CA -0.975 60.156 61.300 -0.281 0.000 1.041 144 I CB 2.000 39.690 38.000 -0.517 0.000 1.235 144 I HN 0.493 nan 8.210 nan 0.000 0.423 145 R N 3.347 123.770 120.500 -0.129 0.000 2.402 145 R HA 0.014 4.354 4.340 -0.000 0.000 0.331 145 R C 0.816 177.065 176.300 -0.085 0.000 1.040 145 R CA -0.064 55.987 56.100 -0.083 0.000 0.980 145 R CB 0.538 30.804 30.300 -0.057 0.000 0.967 145 R HN 0.614 nan 8.270 nan 0.000 0.440 146 E N 3.582 123.739 120.200 -0.073 0.000 2.164 146 E HA -0.318 4.032 4.350 -0.000 0.000 0.206 146 E C 1.155 177.723 176.600 -0.053 0.000 1.032 146 E CA 2.041 58.403 56.400 -0.064 0.000 0.832 146 E CB -0.359 29.314 29.700 -0.046 0.000 0.742 146 E HN 0.482 nan 8.360 nan 0.000 0.460 147 K N 0.565 120.940 120.400 -0.042 0.000 2.360 147 K HA 0.038 4.358 4.320 -0.000 0.000 0.201 147 K C 1.716 178.294 176.600 -0.036 0.000 1.046 147 K CA 1.648 57.916 56.287 -0.032 0.000 0.940 147 K CB -0.313 32.174 32.500 -0.022 0.000 0.748 147 K HN 0.279 nan 8.250 nan 0.000 0.465 148 A N 1.154 123.943 122.820 -0.052 0.000 2.226 148 A HA 0.089 4.409 4.320 -0.000 0.000 0.207 148 A C 1.777 179.312 177.584 -0.082 0.000 1.293 148 A CA 0.149 52.151 52.037 -0.059 0.000 0.968 148 A CB -0.072 18.893 19.000 -0.057 0.000 1.044 148 A HN 0.346 nan 8.150 nan 0.000 0.493 149 K N -0.104 120.233 120.400 -0.104 0.000 2.442 149 K HA -0.063 4.257 4.320 -0.000 0.000 0.198 149 K C 0.855 177.405 176.600 -0.083 0.000 1.044 149 K CA 1.608 57.816 56.287 -0.131 0.000 0.948 149 K CB -0.125 32.287 32.500 -0.146 0.000 0.762 149 K HN 0.053 nan 8.250 nan 0.000 0.472 150 K N 1.904 122.268 120.400 -0.060 0.000 2.969 150 K HA 0.161 4.481 4.320 -0.000 0.000 0.222 150 K C -0.996 175.583 176.600 -0.035 0.000 1.172 150 K CA -0.185 56.078 56.287 -0.041 0.000 1.192 150 K CB 0.376 32.856 32.500 -0.033 0.000 1.111 150 K HN 0.258 nan 8.250 nan 0.000 0.457 151 Q N -0.480 119.295 119.800 -0.040 0.000 2.333 151 Q HA 0.175 4.515 4.340 -0.000 0.000 0.267 151 Q C 0.614 176.598 176.000 -0.026 0.000 1.012 151 Q CA -0.353 55.430 55.803 -0.033 0.000 0.824 151 Q CB 1.920 30.634 28.738 -0.040 0.000 1.290 151 Q HN 0.236 nan 8.270 nan 0.000 0.449 152 S N 3.520 119.208 115.700 -0.020 0.000 2.389 152 S HA -0.333 4.137 4.470 -0.000 0.000 0.229 152 S C 1.756 176.349 174.600 -0.011 0.000 1.048 152 S CA 2.540 60.731 58.200 -0.014 0.000 1.117 152 S CB -0.082 63.111 63.200 -0.012 0.000 1.020 152 S HN 0.798 nan 8.310 nan 0.000 0.430 153 R N 0.749 121.241 120.500 -0.013 0.000 2.159 153 R HA -0.159 4.181 4.340 -0.000 0.000 0.249 153 R C 2.007 178.308 176.300 0.002 0.000 1.136 153 R CA 2.207 58.303 56.100 -0.007 0.000 0.951 153 R CB -1.739 28.552 30.300 -0.014 0.000 0.876 153 R HN 0.393 nan 8.270 nan 0.000 0.440 154 V N 3.024 122.935 119.914 -0.006 0.000 2.223 154 V HA -0.384 3.736 4.120 -0.000 0.000 0.246 154 V C 2.691 178.806 176.094 0.036 0.000 1.045 154 V CA 2.531 64.835 62.300 0.007 0.000 1.004 154 V CB -0.972 30.824 31.823 -0.045 0.000 0.641 154 V HN 0.581 nan 8.190 nan 0.000 0.457 155 K N 2.215 122.626 120.400 0.018 0.000 2.074 155 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 155 K C 2.168 178.775 176.600 0.011 0.000 1.048 155 K CA 2.321 58.623 56.287 0.023 0.000 0.926 155 K CB -1.309 31.195 32.500 0.006 0.000 0.713 155 K HN 0.468 nan 8.250 nan 0.000 0.444 156 A N 1.822 124.644 122.820 0.003 0.000 1.997 156 A HA -0.111 4.209 4.320 -0.000 0.000 0.221 156 A C 2.518 180.098 177.584 -0.008 0.000 1.172 156 A CA 2.504 54.539 52.037 -0.003 0.000 0.645 156 A CB -0.733 18.265 19.000 -0.003 0.000 0.813 156 A HN 0.608 nan 8.150 nan 0.000 0.454 157 A N -0.633 122.186 122.820 -0.001 0.000 1.872 157 A HA 0.101 4.421 4.320 -0.000 0.000 0.214 157 A C 1.884 179.435 177.584 -0.054 0.000 1.187 157 A CA 1.435 53.459 52.037 -0.020 0.000 0.614 157 A CB -0.521 18.480 19.000 0.001 0.000 0.826 157 A HN 0.429 nan 8.150 nan 0.000 0.442 158 L N 0.376 121.581 121.223 -0.030 0.000 2.353 158 L HA -0.125 4.215 4.340 -0.000 0.000 0.220 158 L C 2.268 179.100 176.870 -0.063 0.000 1.133 158 L CA 1.608 56.411 54.840 -0.060 0.000 0.798 158 L CB -0.598 41.453 42.059 -0.013 0.000 0.922 158 L HN 0.568 nan 8.230 nan 0.000 0.445 159 E N 0.806 120.980 120.200 -0.043 0.000 2.038 159 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 159 E C 1.949 178.517 176.600 -0.052 0.000 1.000 159 E CA 1.674 58.051 56.400 -0.040 0.000 0.803 159 E CB 0.033 29.718 29.700 -0.026 0.000 0.750 159 E HN 0.486 nan 8.360 nan 0.000 0.448 160 L N -1.236 119.952 121.223 -0.060 0.000 2.307 160 L HA 0.258 4.598 4.340 -0.000 0.000 0.211 160 L C 2.339 179.148 176.870 -0.103 0.000 1.099 160 L CA 1.383 56.183 54.840 -0.066 0.000 0.816 160 L CB -1.714 40.315 42.059 -0.050 0.000 0.952 160 L HN 0.029 nan 8.230 nan 0.000 0.455 161 A N 0.965 123.702 122.820 -0.138 0.000 2.015 161 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 161 A C 2.324 179.808 177.584 -0.166 0.000 1.163 161 A CA 1.386 53.305 52.037 -0.198 0.000 0.646 161 A CB -0.567 18.279 19.000 -0.256 0.000 0.806 161 A HN 0.616 nan 8.150 nan 0.000 0.448 162 E N 0.117 120.242 120.200 -0.124 0.000 2.150 162 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 162 E C 1.895 178.440 176.600 -0.092 0.000 0.985 162 E CA 1.455 57.792 56.400 -0.104 0.000 0.814 162 E CB -0.118 29.536 29.700 -0.076 0.000 0.752 162 E HN 0.847 nan 8.360 nan 0.000 0.466 163 Q N 0.240 119.989 119.800 -0.085 0.000 2.107 163 Q HA 0.005 4.345 4.340 -0.000 0.000 0.195 163 Q C 1.194 177.146 176.000 -0.081 0.000 0.964 163 Q CA 0.051 55.813 55.803 -0.069 0.000 0.833 163 Q CB -0.244 28.462 28.738 -0.053 0.000 0.910 163 Q HN -0.034 nan 8.270 nan 0.000 0.465 164 R N 2.569 123.009 120.500 -0.101 0.000 2.697 164 R HA -0.085 4.255 4.340 -0.000 0.000 0.265 164 R C -0.231 175.990 176.300 -0.132 0.000 1.009 164 R CA 0.015 56.043 56.100 -0.119 0.000 1.099 164 R CB 0.354 30.556 30.300 -0.163 0.000 0.965 164 R HN -0.032 nan 8.270 nan 0.000 0.428 165 E N 2.659 122.787 120.200 -0.120 0.000 2.653 165 E HA -0.128 4.222 4.350 -0.000 0.000 0.264 165 E C -0.841 175.669 176.600 -0.151 0.000 0.949 165 E CA 1.030 57.363 56.400 -0.111 0.000 0.953 165 E CB 0.488 30.136 29.700 -0.087 0.000 0.925 165 E HN 0.425 nan 8.360 nan 0.000 0.475 166 K N 5.254 125.567 120.400 -0.145 0.000 2.087 166 K HA 0.333 4.653 4.320 -0.000 0.000 0.255 166 K C -1.785 174.682 176.600 -0.221 0.000 0.988 166 K CA -1.663 54.508 56.287 -0.194 0.000 0.915 166 K CB 0.788 33.185 32.500 -0.172 0.000 1.043 166 K HN 0.581 nan 8.250 nan 0.000 0.457 167 P HA 0.133 nan 4.420 nan 0.000 0.341 167 P C 0.039 177.116 177.300 -0.371 0.000 1.407 167 P CA 0.387 63.158 63.100 -0.547 0.000 0.837 167 P CB 0.369 31.480 31.700 -0.982 0.000 2.024 168 T N -7.224 107.054 114.554 -0.459 0.000 3.852 168 T HA 0.091 4.441 4.350 -0.000 0.000 0.302 168 T C -0.000 174.696 174.700 -0.007 0.000 0.887 168 T CA -0.265 61.763 62.100 -0.119 0.000 0.826 168 T CB -1.289 67.624 68.868 0.074 0.000 1.185 168 T HN 0.621 nan 8.240 nan 0.000 0.787 169 W N 2.686 123.887 121.300 -0.166 0.000 2.407 169 W HA 0.774 5.434 4.660 -0.000 0.000 0.370 169 W C -0.663 175.650 176.519 -0.344 0.000 0.928 169 W CA -1.200 56.001 57.345 -0.241 0.000 2.005 169 W CB 0.093 29.383 29.460 -0.282 0.000 1.171 169 W HN 0.334 nan 8.180 nan 0.000 0.572 170 L N -1.325 119.596 121.223 -0.504 0.000 2.591 170 L HA 0.652 4.992 4.340 -0.000 0.000 0.257 170 L C -0.835 175.862 176.870 -0.288 0.000 0.935 170 L CA -1.187 53.416 54.840 -0.396 0.000 0.873 170 L CB 1.744 43.502 42.059 -0.500 0.000 1.397 170 L HN -0.063 nan 8.230 nan 0.000 0.414 171 E N 1.660 121.762 120.200 -0.164 0.000 2.214 171 E HA 0.658 5.008 4.350 -0.000 0.000 0.274 171 E C -1.184 175.347 176.600 -0.116 0.000 0.977 171 E CA -1.032 55.291 56.400 -0.128 0.000 0.827 171 E CB 3.270 32.928 29.700 -0.070 0.000 1.130 171 E HN 0.461 nan 8.360 nan 0.000 0.394 172 V N 2.711 122.552 119.914 -0.122 0.000 2.532 172 V HA 0.100 4.220 4.120 -0.000 0.000 0.294 172 V C -1.183 174.875 176.094 -0.059 0.000 1.036 172 V CA -0.655 61.580 62.300 -0.108 0.000 0.876 172 V CB 1.636 33.319 31.823 -0.232 0.000 1.012 172 V HN 0.772 nan 8.190 nan 0.000 0.432 173 D N 5.964 126.364 120.400 -0.000 0.000 2.608 173 D HA 0.241 4.881 4.640 -0.000 0.000 0.224 173 D C 1.366 177.691 176.300 0.041 0.000 1.123 173 D CA 0.544 54.550 54.000 0.011 0.000 1.030 173 D CB 1.327 42.139 40.800 0.020 0.000 1.093 173 D HN 0.823 nan 8.370 nan 0.000 0.497 174 A N 2.498 125.331 122.820 0.021 0.000 2.023 174 A HA -0.235 4.085 4.320 -0.000 0.000 0.223 174 A C 2.083 179.701 177.584 0.055 0.000 1.180 174 A CA 2.089 54.158 52.037 0.054 0.000 0.659 174 A CB -0.803 18.195 19.000 -0.003 0.000 0.817 174 A HN 0.564 nan 8.150 nan 0.000 0.466 175 G N 0.499 109.315 108.800 0.026 0.000 2.587 175 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 175 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 175 G C 1.384 176.296 174.900 0.019 0.000 1.240 175 G CA 1.289 46.398 45.100 0.016 0.000 0.794 175 G HN 0.805 nan 8.290 nan 0.000 0.580 176 K N -0.212 120.201 120.400 0.021 0.000 2.469 176 K HA 0.355 4.675 4.320 -0.000 0.000 0.201 176 K C 0.392 177.000 176.600 0.013 0.000 1.028 176 K CA -0.231 56.062 56.287 0.010 0.000 1.170 176 K CB 0.011 32.514 32.500 0.006 0.000 0.874 176 K HN 0.134 nan 8.250 nan 0.000 0.507 177 M N 1.101 120.734 119.600 0.054 0.000 2.632 177 M HA -0.171 4.309 4.480 -0.000 0.000 0.184 177 M C -0.956 175.411 176.300 0.113 0.000 0.976 177 M CA 1.145 56.490 55.300 0.075 0.000 0.612 177 M CB -2.083 30.437 32.600 -0.134 0.000 1.181 177 M HN 0.518 nan 8.290 nan 0.000 0.840 178 E N -0.729 119.604 120.200 0.221 0.000 2.355 178 E HA 0.897 5.247 4.350 -0.000 0.000 0.261 178 E C 0.382 177.124 176.600 0.236 0.000 0.943 178 E CA -0.418 56.095 56.400 0.187 0.000 0.806 178 E CB 2.604 32.356 29.700 0.086 0.000 1.286 178 E HN 0.552 nan 8.360 nan 0.000 0.424 179 G N -0.010 108.884 108.800 0.157 0.000 2.732 179 G HA2 0.494 4.454 3.960 -0.000 0.000 0.296 179 G HA3 0.494 4.454 3.960 -0.000 0.000 0.296 179 G C -1.393 173.558 174.900 0.085 0.000 1.448 179 G CA -0.346 44.811 45.100 0.094 0.000 0.911 179 G HN 0.310 nan 8.290 nan 0.000 0.528 180 T N 0.511 115.099 114.554 0.058 0.000 2.952 180 T HA 0.407 4.757 4.350 -0.000 0.000 0.305 180 T C -1.352 173.425 174.700 0.128 0.000 1.064 180 T CA -0.404 61.754 62.100 0.096 0.000 1.008 180 T CB 1.833 70.736 68.868 0.058 0.000 1.078 180 T HN 0.424 nan 8.240 nan 0.000 0.459 181 F N 3.853 123.836 119.950 0.056 0.000 2.451 181 F HA 0.344 4.871 4.527 0.000 0.000 0.356 181 F C 1.533 177.400 175.800 0.112 0.000 1.178 181 F CA -0.554 57.508 58.000 0.103 0.000 1.210 181 F CB 0.067 39.147 39.000 0.133 0.000 1.504 181 F HN 0.523 nan 8.300 nan 0.000 0.598 182 K N 2.394 122.766 120.400 -0.048 0.000 2.000 182 K HA -0.194 4.126 4.320 -0.000 0.000 0.218 182 K C 0.168 176.793 176.600 0.042 0.000 1.053 182 K CA 1.840 58.125 56.287 -0.004 0.000 0.946 182 K CB 0.038 32.513 32.500 -0.042 0.000 0.723 182 K HN 0.540 nan 8.250 nan 0.000 0.446 183 R N -1.143 119.330 120.500 -0.045 0.000 2.741 183 R HA 0.257 4.597 4.340 -0.000 0.000 0.276 183 R C -1.518 174.758 176.300 -0.040 0.000 1.028 183 R CA -1.024 55.106 56.100 0.050 0.000 0.865 183 R CB 0.218 30.554 30.300 0.060 0.000 1.268 183 R HN -0.289 nan 8.270 nan 0.000 0.475 184 K N 2.259 122.713 120.400 0.090 0.000 2.530 184 K HA 0.083 4.403 4.320 -0.000 0.000 0.280 184 K C -1.902 174.533 176.600 -0.275 0.000 1.004 184 K CA -0.812 55.477 56.287 0.004 0.000 1.071 184 K CB 0.133 32.653 32.500 0.034 0.000 0.876 184 K HN 0.536 nan 8.250 nan 0.000 0.487 185 P HA 0.029 nan 4.420 nan 0.000 0.271 185 P C 0.082 177.086 177.300 -0.492 0.000 1.380 185 P CA -0.169 62.316 63.100 -1.026 0.000 0.992 185 P CB 0.466 30.954 31.700 -2.020 0.000 1.230 186 E N 3.016 123.053 120.200 -0.272 0.000 2.459 186 E HA -0.111 4.239 4.350 -0.000 0.000 0.264 186 E C 1.245 177.755 176.600 -0.149 0.000 1.055 186 E CA 0.007 56.316 56.400 -0.152 0.000 0.957 186 E CB 0.615 30.268 29.700 -0.078 0.000 0.952 186 E HN 0.128 nan 8.360 nan 0.000 0.448 187 R N 2.070 122.510 120.500 -0.100 0.000 2.261 187 R HA -0.106 4.234 4.340 -0.000 0.000 0.236 187 R C 1.783 178.054 176.300 -0.049 0.000 1.141 187 R CA 1.607 57.663 56.100 -0.074 0.000 1.001 187 R CB -0.388 29.884 30.300 -0.048 0.000 0.866 187 R HN 0.343 nan 8.270 nan 0.000 0.468 188 S N 0.426 116.101 115.700 -0.041 0.000 2.335 188 S HA -0.130 4.340 4.470 -0.000 0.000 0.217 188 S C 1.201 175.806 174.600 0.008 0.000 1.032 188 S CA 1.500 59.693 58.200 -0.012 0.000 0.985 188 S CB -0.295 62.902 63.200 -0.005 0.000 0.896 188 S HN 0.691 nan 8.310 nan 0.000 0.445 189 D N 0.776 121.183 120.400 0.012 0.000 2.213 189 D HA 0.010 4.650 4.640 -0.000 0.000 0.205 189 D C 0.747 177.099 176.300 0.086 0.000 0.961 189 D CA 0.321 54.377 54.000 0.093 0.000 0.853 189 D CB -0.235 40.686 40.800 0.201 0.000 0.967 189 D HN 0.240 nan 8.370 nan 0.000 0.496 190 L N 1.514 122.669 121.223 -0.114 0.000 2.449 190 L HA 0.406 4.746 4.340 -0.000 0.000 0.255 190 L C -0.776 176.071 176.870 -0.039 0.000 1.167 190 L CA 0.071 54.814 54.840 -0.163 0.000 1.090 190 L CB -0.765 40.999 42.059 -0.492 0.000 1.385 190 L HN 0.295 nan 8.230 nan 0.000 0.411 191 S N 2.286 118.011 115.700 0.042 0.000 2.815 191 S HA 0.994 5.464 4.470 -0.000 0.000 0.296 191 S C -0.620 174.030 174.600 0.083 0.000 1.224 191 S CA -0.039 58.191 58.200 0.050 0.000 0.938 191 S CB 2.195 65.409 63.200 0.022 0.000 1.285 191 S HN 0.954 nan 8.310 nan 0.000 0.549 192 A N 0.008 122.869 122.820 0.067 0.000 2.590 192 A HA 0.505 4.825 4.320 -0.000 0.000 0.286 192 A C -1.796 175.819 177.584 0.052 0.000 1.022 192 A CA -0.258 51.824 52.037 0.074 0.000 0.558 192 A CB -0.730 18.334 19.000 0.107 0.000 1.544 192 A HN 0.657 nan 8.150 nan 0.000 0.697 193 D N 1.025 121.455 120.400 0.049 0.000 3.085 193 D HA 0.293 4.933 4.640 -0.000 0.000 0.243 193 D C -0.546 175.774 176.300 0.033 0.000 1.232 193 D CA 0.702 54.722 54.000 0.034 0.000 0.913 193 D CB -0.115 40.702 40.800 0.027 0.000 1.108 193 D HN 0.411 nan 8.370 nan 0.000 0.468 194 I N 1.903 122.498 120.570 0.041 0.000 2.750 194 I HA 0.095 4.265 4.170 -0.000 0.000 0.279 194 I C -0.829 175.322 176.117 0.056 0.000 1.206 194 I CA -0.890 60.437 61.300 0.044 0.000 1.101 194 I CB 0.107 38.137 38.000 0.050 0.000 1.431 194 I HN -0.145 nan 8.210 nan 0.000 0.551 195 N N 5.326 124.069 118.700 0.071 0.000 2.423 195 N HA -0.083 4.657 4.740 -0.000 0.000 0.275 195 N C 1.185 176.811 175.510 0.193 0.000 1.283 195 N CA -0.165 52.956 53.050 0.118 0.000 0.932 195 N CB 0.556 39.129 38.487 0.144 0.000 1.185 195 N HN 0.536 nan 8.380 nan 0.000 0.483 196 E N 3.119 123.408 120.200 0.149 0.000 2.106 196 E HA -0.333 4.017 4.350 -0.000 0.000 0.192 196 E C 1.371 178.054 176.600 0.139 0.000 0.984 196 E CA 1.267 57.737 56.400 0.116 0.000 0.806 196 E CB -0.831 28.917 29.700 0.081 0.000 0.750 196 E HN 0.853 nan 8.360 nan 0.000 0.458 197 H N 1.903 120.974 119.070 0.002 0.000 2.407 197 H HA -0.187 4.369 4.556 0.000 0.000 0.293 197 H C 2.107 177.427 175.328 -0.014 0.000 1.122 197 H CA 1.690 57.742 56.048 0.007 0.000 1.232 197 H CB -1.133 28.634 29.762 0.009 0.000 1.361 197 H HN 0.198 nan 8.280 nan 0.000 0.498 198 L N 1.602 122.415 121.223 -0.683 0.000 2.089 198 L HA -0.174 4.166 4.340 -0.000 0.000 0.213 198 L C 2.960 179.644 176.870 -0.309 0.000 1.079 198 L CA 2.049 56.532 54.840 -0.595 0.000 0.758 198 L CB -0.628 41.235 42.059 -0.326 0.000 0.891 198 L HN 0.625 nan 8.230 nan 0.000 0.433 199 I N -3.369 117.061 120.570 -0.233 0.000 2.480 199 I HA -0.075 4.095 4.170 -0.000 0.000 0.251 199 I C 2.227 178.124 176.117 -0.367 0.000 1.124 199 I CA 1.234 62.345 61.300 -0.315 0.000 1.444 199 I CB -0.661 37.152 38.000 -0.312 0.000 1.098 199 I HN 0.053 nan 8.210 nan 0.000 0.428 200 V N 0.023 119.838 119.914 -0.165 0.000 2.688 200 V HA -0.184 3.936 4.120 -0.000 0.000 0.256 200 V C 2.049 178.129 176.094 -0.023 0.000 1.084 200 V CA 1.953 64.267 62.300 0.023 0.000 1.103 200 V CB -1.008 30.952 31.823 0.228 0.000 0.688 200 V HN 0.575 nan 8.190 nan 0.000 0.480 201 E N 0.540 120.683 120.200 -0.095 0.000 2.060 201 E HA -0.016 4.334 4.350 -0.000 0.000 0.189 201 E C 2.070 178.630 176.600 -0.067 0.000 0.974 201 E CA 1.054 57.416 56.400 -0.062 0.000 0.808 201 E CB -0.308 29.331 29.700 -0.102 0.000 0.768 201 E HN 0.538 nan 8.360 nan 0.000 0.453 202 L N 0.614 121.764 121.223 -0.121 0.000 2.129 202 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 202 L C 1.263 178.155 176.870 0.037 0.000 1.087 202 L CA 1.753 56.559 54.840 -0.055 0.000 0.757 202 L CB -0.541 41.433 42.059 -0.142 0.000 0.896 202 L HN 0.190 nan 8.230 nan 0.000 0.434 203 Y N -0.682 119.418 120.300 -0.332 0.000 2.627 203 Y HA 0.118 4.668 4.550 -0.000 0.000 0.339 203 Y C 0.833 176.580 175.900 -0.256 0.000 1.137 203 Y CA -0.198 57.630 58.100 -0.454 0.000 1.361 203 Y CB -0.006 37.781 38.460 -1.123 0.000 1.180 203 Y HN 0.315 nan 8.280 nan 0.000 0.512 204 S N -1.692 114.016 115.700 0.014 0.000 2.927 204 S HA 0.028 4.498 4.470 -0.000 0.000 0.246 204 S C 0.209 174.819 174.600 0.017 0.000 0.907 204 S CA -0.636 57.582 58.200 0.030 0.000 1.326 204 S CB 0.403 63.642 63.200 0.065 0.000 1.216 204 S HN 0.274 nan 8.310 nan 0.000 0.652 205 K N 0.000 120.409 120.400 0.016 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.292 56.287 0.008 0.000 0.838 205 K CB 0.000 32.513 32.500 0.022 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543