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 1eq6_1_A DATA FIRST_RESID 30 DATA SEQUENCE SMNNKEVELY GGAITTVVPP GFIDASTLRE VPDTQEVYVN SRRDEEEFED DATA SEQUENCE GLATNESIIV DLLETVDKSD LKEAWQFHVE DLTELNGTTK WEALQEDTVQ DATA SEQUENCE QGTKFTGLVM EVANKWGKPD LAQTVVIGVA LIRLTQFDTD VVISINVPLT DATA SEQUENCE KEEASQASNK ELPARCHAVY QLLQEMVRKF HVVDTSLFA 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.629 174.600 0.049 0.000 1.055 30 S CA 0.000 58.226 58.200 0.043 0.000 1.107 30 S CB 0.000 63.220 63.200 0.034 0.000 0.593 31 M N 1.785 121.406 119.600 0.036 0.000 2.528 31 M HA 0.556 5.035 4.480 -0.002 0.000 0.318 31 M C -0.493 175.823 176.300 0.026 0.000 1.195 31 M CA -0.281 55.035 55.300 0.027 0.000 1.000 31 M CB 1.041 33.639 32.600 -0.003 0.000 1.615 31 M HN 0.656 nan 8.290 nan 0.000 0.469 32 N N 1.438 120.156 118.700 0.030 0.000 2.672 32 N HA 0.260 4.999 4.740 -0.002 0.000 0.295 32 N C -1.758 173.760 175.510 0.014 0.000 1.924 32 N CA -0.346 52.725 53.050 0.035 0.000 0.851 32 N CB 0.177 38.709 38.487 0.075 0.000 1.281 32 N HN 0.623 nan 8.380 nan 0.000 0.494 33 N N 0.473 119.157 118.700 -0.027 0.000 2.479 33 N HA 0.102 4.840 4.740 -0.002 0.000 0.257 33 N C -0.558 174.926 175.510 -0.044 0.000 1.232 33 N CA 0.258 53.270 53.050 -0.064 0.000 0.920 33 N CB 0.861 39.285 38.487 -0.105 0.000 1.105 33 N HN 0.184 nan 8.380 nan 0.000 0.444 34 K N 1.062 121.430 120.400 -0.053 0.000 2.207 34 K HA 0.167 4.485 4.320 -0.002 0.000 0.255 34 K C -0.519 176.044 176.600 -0.061 0.000 0.941 34 K CA -0.703 55.563 56.287 -0.034 0.000 0.825 34 K CB 1.885 34.382 32.500 -0.005 0.000 1.119 34 K HN 0.540 nan 8.250 nan 0.000 0.430 35 E N 2.336 122.511 120.200 -0.041 0.000 2.360 35 E HA 0.152 4.500 4.350 -0.002 0.000 0.269 35 E C -0.801 175.767 176.600 -0.055 0.000 1.022 35 E CA -0.514 55.857 56.400 -0.049 0.000 0.887 35 E CB 0.806 30.492 29.700 -0.022 0.000 0.990 35 E HN 0.377 nan 8.360 nan 0.000 0.426 36 V N 0.739 120.603 119.914 -0.084 0.000 2.962 36 V HA 0.517 4.635 4.120 -0.002 0.000 0.313 36 V C -0.664 175.397 176.094 -0.056 0.000 1.099 36 V CA -1.063 61.197 62.300 -0.067 0.000 0.971 36 V CB 1.796 33.534 31.823 -0.142 0.000 1.028 36 V HN 0.706 nan 8.190 nan 0.000 0.430 37 E N 2.770 122.960 120.200 -0.018 0.000 2.197 37 E HA 0.632 4.981 4.350 -0.002 0.000 0.281 37 E C -1.146 175.437 176.600 -0.028 0.000 0.995 37 E CA -0.520 55.864 56.400 -0.027 0.000 0.808 37 E CB 2.066 31.757 29.700 -0.015 0.000 1.093 37 E HN 0.572 nan 8.360 nan 0.000 0.394 38 L N 2.411 123.600 121.223 -0.056 0.000 2.322 38 L HA 0.360 4.699 4.340 -0.002 0.000 0.269 38 L C -0.436 176.388 176.870 -0.078 0.000 1.012 38 L CA -1.155 53.598 54.840 -0.145 0.000 0.815 38 L CB 0.736 42.710 42.059 -0.141 0.000 1.295 38 L HN 0.697 nan 8.230 nan 0.000 0.438 39 Y N 1.048 121.336 120.300 -0.019 0.000 2.981 39 Y HA -0.223 4.326 4.550 -0.002 0.000 0.204 39 Y C 1.391 177.249 175.900 -0.069 0.000 1.265 39 Y CA 0.765 58.832 58.100 -0.055 0.000 0.941 39 Y CB -1.886 36.515 38.460 -0.098 0.000 1.254 39 Y HN 0.972 nan 8.280 nan 0.000 0.469 40 G N -1.149 107.657 108.800 0.010 0.000 2.166 40 G HA2 0.012 3.970 3.960 -0.002 0.000 0.260 40 G HA3 0.012 3.970 3.960 -0.002 0.000 0.260 40 G C 1.259 176.154 174.900 -0.009 0.000 0.986 40 G CA 1.083 46.182 45.100 -0.002 0.000 0.683 40 G HN 2.145 nan 8.290 nan 0.000 0.527 41 G N -1.755 107.040 108.800 -0.008 0.000 2.179 41 G HA2 0.161 4.120 3.960 -0.002 0.000 0.220 41 G HA3 0.161 4.120 3.960 -0.002 0.000 0.220 41 G C 1.377 176.258 174.900 -0.031 0.000 0.990 41 G CA 1.153 46.241 45.100 -0.020 0.000 0.646 41 G HN 1.990 nan 8.290 nan 0.000 0.517 42 A N -0.656 122.147 122.820 -0.028 0.000 2.119 42 A HA 0.612 4.930 4.320 -0.002 0.000 0.217 42 A C 1.035 178.569 177.584 -0.085 0.000 1.153 42 A CA 1.367 53.359 52.037 -0.075 0.000 0.692 42 A CB 0.029 18.947 19.000 -0.136 0.000 0.799 42 A HN 0.826 nan 8.150 nan 0.000 0.458 43 I N -0.577 119.961 120.570 -0.054 0.000 2.769 43 I HA 0.357 4.526 4.170 -0.002 0.000 0.298 43 I C -0.436 175.589 176.117 -0.154 0.000 1.128 43 I CA -0.563 60.651 61.300 -0.144 0.000 1.031 43 I CB 2.740 40.661 38.000 -0.131 0.000 1.235 43 I HN 0.146 nan 8.210 nan 0.000 0.423 44 T N 0.188 114.606 114.554 -0.226 0.000 2.916 44 T HA 0.821 5.169 4.350 -0.002 0.000 0.292 44 T C -0.544 174.019 174.700 -0.229 0.000 1.055 44 T CA -0.646 61.361 62.100 -0.156 0.000 1.009 44 T CB 2.487 71.324 68.868 -0.052 0.000 1.118 44 T HN 0.717 nan 8.240 nan 0.000 0.497 45 T N -0.429 114.039 114.554 -0.144 0.000 2.649 45 T HA 0.649 4.997 4.350 -0.002 0.000 0.305 45 T C -1.575 173.060 174.700 -0.109 0.000 1.409 45 T CA 0.024 62.062 62.100 -0.105 0.000 1.021 45 T CB 1.011 69.871 68.868 -0.014 0.000 1.726 45 T HN 1.543 nan 8.240 nan 0.000 0.475 46 V N 0.422 120.264 119.914 -0.119 0.000 3.001 46 V HA 1.026 5.145 4.120 -0.002 0.000 0.314 46 V C -0.444 175.509 176.094 -0.236 0.000 1.099 46 V CA -0.493 61.715 62.300 -0.153 0.000 0.989 46 V CB 1.113 32.869 31.823 -0.112 0.000 1.040 46 V HN 1.181 nan 8.190 nan 0.000 0.434 47 V N -1.463 118.283 119.914 -0.281 0.000 3.159 47 V HA 0.843 4.962 4.120 -0.002 0.000 0.308 47 V C -3.077 172.819 176.094 -0.329 0.000 1.190 47 V CA -2.544 59.521 62.300 -0.392 0.000 1.037 47 V CB 1.768 33.283 31.823 -0.514 0.000 1.060 47 V HN 0.794 nan 8.190 nan 0.000 0.437 48 P HA 0.403 nan 4.420 nan 0.000 0.274 48 P C -2.776 174.494 177.300 -0.050 0.000 1.237 48 P CA -1.433 61.484 63.100 -0.306 0.000 0.793 48 P CB -0.064 31.350 31.700 -0.476 0.000 0.977 49 P HA 0.040 nan 4.420 nan 0.000 0.272 49 P C 0.736 178.111 177.300 0.123 0.000 1.223 49 P CA 0.630 63.803 63.100 0.122 0.000 0.784 49 P CB 0.216 32.053 31.700 0.228 0.000 0.923 50 G N 0.105 109.009 108.800 0.175 0.000 2.179 50 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.260 50 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.260 50 G C -0.283 174.658 174.900 0.068 0.000 0.977 50 G CA -0.364 44.800 45.100 0.108 0.000 0.641 50 G HN 0.397 nan 8.290 nan 0.000 0.533 51 F N 1.166 121.121 119.950 0.007 0.000 2.410 51 F HA 0.659 5.185 4.527 -0.002 0.000 0.349 51 F C 0.505 176.401 175.800 0.161 0.000 1.117 51 F CA -1.365 56.678 58.000 0.071 0.000 1.104 51 F CB 1.069 40.114 39.000 0.075 0.000 1.122 51 F HN -0.123 nan 8.300 nan 0.000 0.483 52 I N 2.766 123.435 120.570 0.164 0.000 2.437 52 I HA 0.130 4.298 4.170 -0.002 0.000 0.298 52 I C -0.028 176.011 176.117 -0.129 0.000 0.984 52 I CA -1.011 60.326 61.300 0.063 0.000 1.214 52 I CB 1.282 39.262 38.000 -0.033 0.000 1.365 52 I HN 0.421 nan 8.210 nan 0.000 0.469 53 D N 4.537 124.707 120.400 -0.383 0.000 2.346 53 D HA 0.202 4.841 4.640 -0.002 0.000 0.260 53 D C 0.921 176.964 176.300 -0.429 0.000 1.252 53 D CA -0.056 53.403 54.000 -0.902 0.000 0.895 53 D CB 1.268 41.668 40.800 -0.667 0.000 1.097 53 D HN 0.620 nan 8.370 nan 0.000 0.489 54 A N 3.286 125.883 122.820 -0.371 0.000 2.070 54 A HA -0.151 4.168 4.320 -0.002 0.000 0.220 54 A C 2.089 179.577 177.584 -0.161 0.000 1.159 54 A CA 1.578 53.499 52.037 -0.194 0.000 0.656 54 A CB -0.549 18.373 19.000 -0.130 0.000 0.800 54 A HN 0.641 nan 8.150 nan 0.000 0.453 55 S N -0.046 115.537 115.700 -0.194 0.000 2.507 55 S HA -0.140 4.329 4.470 -0.002 0.000 0.235 55 S C 1.726 176.261 174.600 -0.109 0.000 0.988 55 S CA 1.640 59.760 58.200 -0.133 0.000 0.944 55 S CB -1.262 61.857 63.200 -0.135 0.000 0.762 55 S HN 0.792 nan 8.310 nan 0.000 0.526 56 T N -0.359 114.121 114.554 -0.123 0.000 3.072 56 T HA 0.222 4.571 4.350 -0.002 0.000 0.266 56 T C 1.416 176.076 174.700 -0.066 0.000 1.127 56 T CA 0.698 62.746 62.100 -0.086 0.000 1.107 56 T CB -0.418 68.400 68.868 -0.083 0.000 0.910 56 T HN 0.491 nan 8.240 nan 0.000 0.513 57 L N -1.692 119.489 121.223 -0.070 0.000 2.653 57 L HA 0.506 4.845 4.340 -0.002 0.000 0.230 57 L C 0.829 177.671 176.870 -0.046 0.000 1.055 57 L CA -0.363 54.445 54.840 -0.053 0.000 0.880 57 L CB 0.427 42.453 42.059 -0.054 0.000 1.195 57 L HN -0.047 nan 8.230 nan 0.000 0.492 58 R N 0.479 120.947 120.500 -0.053 0.000 2.626 58 R HA 0.209 4.548 4.340 -0.002 0.000 0.274 58 R C -0.764 175.511 176.300 -0.042 0.000 1.031 58 R CA -0.579 55.496 56.100 -0.041 0.000 0.898 58 R CB 2.281 32.559 30.300 -0.037 0.000 1.222 58 R HN -0.042 nan 8.270 nan 0.000 0.455 59 E N 2.723 122.905 120.200 -0.030 0.000 2.452 59 E HA 0.151 4.499 4.350 -0.002 0.000 0.261 59 E C -0.600 175.987 176.600 -0.023 0.000 0.987 59 E CA -0.236 56.149 56.400 -0.025 0.000 0.926 59 E CB 0.727 30.418 29.700 -0.015 0.000 0.934 59 E HN 0.368 nan 8.360 nan 0.000 0.452 60 V N 1.340 121.241 119.914 -0.022 0.000 2.960 60 V HA 0.601 4.720 4.120 -0.002 0.000 0.315 60 V C -2.495 173.604 176.094 0.008 0.000 1.087 60 V CA -2.412 59.881 62.300 -0.012 0.000 0.982 60 V CB 1.044 32.851 31.823 -0.026 0.000 1.039 60 V HN 0.669 nan 8.190 nan 0.000 0.437 61 P HA 0.097 nan 4.420 nan 0.000 0.266 61 P C 0.176 177.513 177.300 0.062 0.000 1.186 61 P CA 0.213 63.337 63.100 0.041 0.000 0.767 61 P CB 0.373 32.102 31.700 0.047 0.000 0.820 62 D N 0.838 121.277 120.400 0.065 0.000 2.158 62 D HA -0.146 4.493 4.640 -0.002 0.000 0.197 62 D C 1.453 177.848 176.300 0.158 0.000 0.995 62 D CA 2.065 56.118 54.000 0.087 0.000 0.846 62 D CB -0.787 40.052 40.800 0.065 0.000 0.941 62 D HN 0.499 nan 8.370 nan 0.000 0.456 63 T N -2.444 112.200 114.554 0.151 0.000 3.148 63 T HA 0.069 4.418 4.350 -0.002 0.000 0.253 63 T C 0.805 175.708 174.700 0.339 0.000 1.134 63 T CA -0.039 62.181 62.100 0.199 0.000 1.051 63 T CB 0.242 69.176 68.868 0.111 0.000 0.959 63 T HN 0.046 nan 8.240 nan 0.000 0.525 64 Q N 0.425 120.386 119.800 0.269 0.000 2.348 64 Q HA 0.534 4.873 4.340 -0.002 0.000 0.271 64 Q C -0.894 175.134 176.000 0.046 0.000 1.067 64 Q CA -0.901 55.025 55.803 0.206 0.000 0.839 64 Q CB 1.679 30.483 28.738 0.110 0.000 1.354 64 Q HN 0.235 nan 8.270 nan 0.000 0.447 65 E N 1.207 121.407 120.200 0.001 0.000 2.248 65 E HA 0.499 4.848 4.350 -0.002 0.000 0.267 65 E C -1.418 175.227 176.600 0.075 0.000 0.877 65 E CA -0.540 55.817 56.400 -0.072 0.000 0.759 65 E CB 2.429 32.030 29.700 -0.164 0.000 1.182 65 E HN 0.259 nan 8.360 nan 0.000 0.418 66 V N 3.378 123.303 119.914 0.018 0.000 2.577 66 V HA 0.408 4.527 4.120 -0.002 0.000 0.303 66 V C -1.361 174.715 176.094 -0.031 0.000 1.042 66 V CA -0.794 61.540 62.300 0.057 0.000 0.872 66 V CB 1.286 33.106 31.823 -0.005 0.000 0.998 66 V HN 0.547 nan 8.190 nan 0.000 0.423 67 Y N 3.150 123.489 120.300 0.066 0.000 2.391 67 Y HA 0.720 5.268 4.550 -0.002 0.000 0.341 67 Y C -0.023 175.979 175.900 0.169 0.000 0.965 67 Y CA -0.927 57.248 58.100 0.124 0.000 1.067 67 Y CB 2.385 40.954 38.460 0.182 0.000 1.199 67 Y HN 0.551 nan 8.280 nan 0.000 0.450 68 V N 0.426 120.424 119.914 0.140 0.000 2.769 68 V HA 0.565 4.683 4.120 -0.002 0.000 0.312 68 V C -0.372 175.447 176.094 -0.459 0.000 1.061 68 V CA -1.136 61.129 62.300 -0.060 0.000 0.931 68 V CB 1.967 33.740 31.823 -0.083 0.000 1.010 68 V HN 0.790 nan 8.190 nan 0.000 0.433 69 N N 2.915 121.073 118.700 -0.903 0.000 2.438 69 N HA 0.088 4.827 4.740 -0.002 0.000 0.267 69 N C 0.812 175.996 175.510 -0.543 0.000 1.222 69 N CA 0.854 53.115 53.050 -1.314 0.000 0.930 69 N CB 1.368 39.251 38.487 -1.006 0.000 1.083 69 N HN 1.053 nan 8.380 nan 0.000 0.476 70 S N 2.587 118.048 115.700 -0.398 0.000 2.602 70 S HA 0.268 4.737 4.470 -0.002 0.000 0.240 70 S C 0.501 175.036 174.600 -0.109 0.000 0.992 70 S CA -0.590 57.498 58.200 -0.186 0.000 0.971 70 S CB 0.256 63.388 63.200 -0.114 0.000 0.855 70 S HN 0.462 nan 8.310 nan 0.000 0.481 71 R N 1.744 122.166 120.500 -0.130 0.000 2.590 71 R HA 0.306 4.645 4.340 -0.002 0.000 0.274 71 R C 0.176 176.487 176.300 0.019 0.000 1.061 71 R CA -0.044 56.051 56.100 -0.007 0.000 1.081 71 R CB 0.505 30.797 30.300 -0.013 0.000 0.984 71 R HN 0.344 nan 8.270 nan 0.000 0.448 72 R N 1.300 121.840 120.500 0.067 0.000 2.582 72 R HA -0.004 4.335 4.340 -0.002 0.000 0.271 72 R C 0.422 176.759 176.300 0.062 0.000 1.078 72 R CA -0.619 55.509 56.100 0.047 0.000 1.127 72 R CB 0.532 30.860 30.300 0.047 0.000 1.038 72 R HN 0.600 nan 8.270 nan 0.000 0.500 73 D N 1.994 122.418 120.400 0.039 0.000 2.221 73 D HA -0.148 4.490 4.640 -0.002 0.000 0.204 73 D C 1.205 177.538 176.300 0.055 0.000 0.982 73 D CA 1.454 55.480 54.000 0.043 0.000 0.857 73 D CB 0.215 41.031 40.800 0.027 0.000 0.934 73 D HN 0.490 nan 8.370 nan 0.000 0.475 74 E N 1.274 121.502 120.200 0.046 0.000 2.007 74 E HA -0.109 4.240 4.350 -0.002 0.000 0.194 74 E C 0.483 177.110 176.600 0.046 0.000 0.999 74 E CA 0.702 57.124 56.400 0.036 0.000 0.811 74 E CB -0.457 29.256 29.700 0.022 0.000 0.762 74 E HN 0.532 nan 8.360 nan 0.000 0.450 75 E N 2.119 122.356 120.200 0.061 0.000 2.529 75 E HA -0.017 4.332 4.350 -0.002 0.000 0.259 75 E C -0.333 176.352 176.600 0.141 0.000 0.966 75 E CA 0.262 56.686 56.400 0.041 0.000 0.937 75 E CB -0.052 29.692 29.700 0.074 0.000 0.923 75 E HN 0.265 nan 8.360 nan 0.000 0.468 76 E N 2.805 123.031 120.200 0.044 0.000 2.343 76 E HA 0.276 4.625 4.350 -0.002 0.000 0.260 76 E C -1.164 175.516 176.600 0.133 0.000 0.908 76 E CA -0.768 55.748 56.400 0.194 0.000 0.814 76 E CB 0.515 30.283 29.700 0.112 0.000 1.302 76 E HN 0.279 nan 8.360 nan 0.000 0.408 77 F N 1.266 121.239 119.950 0.039 0.000 2.234 77 F HA 0.243 4.769 4.527 -0.002 0.000 0.292 77 F C 1.588 177.409 175.800 0.036 0.000 1.187 77 F CA -0.826 57.197 58.000 0.040 0.000 1.128 77 F CB 0.358 39.390 39.000 0.053 0.000 1.507 77 F HN 0.433 nan 8.300 nan 0.000 0.512 78 E N -0.211 120.136 120.200 0.245 0.000 2.569 78 E HA 0.084 4.432 4.350 -0.002 0.000 0.205 78 E C 0.447 177.123 176.600 0.127 0.000 1.006 78 E CA 0.157 56.641 56.400 0.141 0.000 0.985 78 E CB -0.252 29.503 29.700 0.091 0.000 1.060 78 E HN 0.516 nan 8.360 nan 0.000 0.460 79 D N 0.512 121.005 120.400 0.155 0.000 2.144 79 D HA -0.054 4.585 4.640 -0.002 0.000 0.200 79 D C 1.502 177.847 176.300 0.074 0.000 0.978 79 D CA 1.694 55.748 54.000 0.089 0.000 0.833 79 D CB 0.128 40.951 40.800 0.038 0.000 0.961 79 D HN 0.405 nan 8.370 nan 0.000 0.470 80 G N -0.921 107.932 108.800 0.088 0.000 2.175 80 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.244 80 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.244 80 G C 0.229 175.174 174.900 0.075 0.000 0.982 80 G CA 0.209 45.356 45.100 0.079 0.000 0.641 80 G HN 0.304 nan 8.290 nan 0.000 0.527 81 L N -0.025 121.239 121.223 0.069 0.000 2.439 81 L HA 0.753 5.092 4.340 -0.002 0.000 0.259 81 L C 1.291 178.202 176.870 0.067 0.000 1.129 81 L CA -0.225 54.659 54.840 0.073 0.000 0.803 81 L CB 1.238 43.347 42.059 0.083 0.000 1.161 81 L HN 0.272 nan 8.230 nan 0.000 0.462 82 A N 0.485 123.344 122.820 0.064 0.000 3.515 82 A HA 0.417 4.736 4.320 -0.002 0.000 0.195 82 A C 0.819 178.410 177.584 0.012 0.000 1.726 82 A CA 0.670 52.735 52.037 0.045 0.000 1.882 82 A CB 0.004 19.029 19.000 0.041 0.000 1.472 82 A HN 0.733 nan 8.150 nan 0.000 0.476 83 T N -3.064 111.483 114.554 -0.011 0.000 3.209 83 T HA 0.133 4.482 4.350 -0.002 0.000 0.295 83 T C 0.041 174.683 174.700 -0.098 0.000 0.977 83 T CA 0.443 62.503 62.100 -0.068 0.000 0.922 83 T CB -0.440 68.404 68.868 -0.040 0.000 1.152 83 T HN 0.613 nan 8.240 nan 0.000 0.527 84 N N 0.234 118.902 118.700 -0.053 0.000 2.197 84 N HA 0.207 4.945 4.740 -0.002 0.000 0.228 84 N C -0.541 174.962 175.510 -0.012 0.000 1.212 84 N CA -0.357 52.666 53.050 -0.046 0.000 0.883 84 N CB 0.209 38.686 38.487 -0.017 0.000 1.107 84 N HN 0.320 nan 8.380 nan 0.000 0.519 85 E N 0.569 120.786 120.200 0.030 0.000 2.373 85 E HA 0.481 4.830 4.350 -0.002 0.000 0.263 85 E C -0.296 176.399 176.600 0.159 0.000 1.073 85 E CA -0.373 56.110 56.400 0.139 0.000 0.894 85 E CB 0.949 30.820 29.700 0.286 0.000 1.008 85 E HN 0.384 nan 8.360 nan 0.000 0.420 86 S N 0.763 116.572 115.700 0.182 0.000 2.541 86 S HA 0.699 5.168 4.470 -0.002 0.000 0.280 86 S C -0.627 174.091 174.600 0.197 0.000 1.112 86 S CA -0.936 57.376 58.200 0.188 0.000 0.925 86 S CB 0.756 64.008 63.200 0.088 0.000 1.067 86 S HN 0.374 nan 8.310 nan 0.000 0.479 87 I N 2.235 122.943 120.570 0.231 0.000 2.465 87 I HA 0.521 4.690 4.170 -0.002 0.000 0.291 87 I C -0.971 175.240 176.117 0.157 0.000 1.014 87 I CA -0.827 60.571 61.300 0.163 0.000 1.093 87 I CB 1.674 39.754 38.000 0.133 0.000 1.267 87 I HN 0.585 nan 8.210 nan 0.000 0.431 88 I N 6.334 126.969 120.570 0.109 0.000 2.498 88 I HA 0.431 4.600 4.170 -0.002 0.000 0.290 88 I C -0.834 175.346 176.117 0.105 0.000 1.032 88 I CA -0.896 60.467 61.300 0.106 0.000 1.073 88 I CB 2.377 40.420 38.000 0.072 0.000 1.251 88 I HN 0.147 nan 8.210 nan 0.000 0.426 89 V N 4.561 124.562 119.914 0.144 0.000 2.417 89 V HA 0.452 4.570 4.120 -0.002 0.000 0.291 89 V C -0.796 175.436 176.094 0.229 0.000 1.024 89 V CA -0.407 62.008 62.300 0.191 0.000 0.861 89 V CB 1.893 33.880 31.823 0.273 0.000 0.985 89 V HN 0.606 nan 8.190 nan 0.000 0.436 90 D N 3.777 124.282 120.400 0.175 0.000 2.757 90 D HA 0.465 5.104 4.640 -0.002 0.000 0.249 90 D C -0.856 175.511 176.300 0.110 0.000 1.168 90 D CA -0.352 53.740 54.000 0.153 0.000 0.870 90 D CB 2.017 42.860 40.800 0.071 0.000 1.411 90 D HN 0.373 nan 8.370 nan 0.000 0.525 91 L N 4.295 125.582 121.223 0.107 0.000 2.255 91 L HA 0.433 4.772 4.340 -0.002 0.000 0.289 91 L C -0.092 176.813 176.870 0.058 0.000 1.046 91 L CA -0.418 54.456 54.840 0.057 0.000 0.816 91 L CB 0.523 42.565 42.059 -0.029 0.000 1.197 91 L HN 0.198 nan 8.230 nan 0.000 0.427 92 L N 2.268 123.513 121.223 0.036 0.000 2.303 92 L HA 0.484 4.823 4.340 -0.002 0.000 0.266 92 L C 0.317 177.231 176.870 0.074 0.000 1.011 92 L CA -0.970 53.904 54.840 0.056 0.000 0.818 92 L CB 1.761 43.844 42.059 0.040 0.000 1.326 92 L HN 0.502 nan 8.230 nan 0.000 0.435 93 E N 0.264 120.522 120.200 0.096 0.000 2.398 93 E HA 0.084 4.433 4.350 -0.002 0.000 0.263 93 E C -0.581 176.072 176.600 0.088 0.000 1.046 93 E CA -0.160 56.286 56.400 0.078 0.000 0.908 93 E CB 0.642 30.383 29.700 0.069 0.000 0.963 93 E HN 0.448 nan 8.360 nan 0.000 0.431 94 T N 1.572 116.152 114.554 0.043 0.000 2.928 94 T HA 0.034 4.383 4.350 -0.002 0.000 0.305 94 T C -0.063 174.625 174.700 -0.020 0.000 1.035 94 T CA -0.228 61.891 62.100 0.031 0.000 1.145 94 T CB 0.646 69.507 68.868 -0.011 0.000 0.963 94 T HN 0.175 nan 8.240 nan 0.000 0.545 95 V N 3.585 123.458 119.914 -0.067 0.000 2.607 95 V HA 0.141 4.260 4.120 -0.002 0.000 0.289 95 V C 0.476 176.392 176.094 -0.297 0.000 1.053 95 V CA -0.701 61.392 62.300 -0.345 0.000 0.996 95 V CB 1.030 32.370 31.823 -0.805 0.000 0.995 95 V HN 0.830 nan 8.190 nan 0.000 0.476 96 D N 5.844 126.054 120.400 -0.316 0.000 2.924 96 D HA 0.080 4.718 4.640 -0.002 0.000 0.239 96 D C -0.113 176.068 176.300 -0.199 0.000 1.198 96 D CA 0.493 54.368 54.000 -0.208 0.000 0.958 96 D CB -0.135 40.565 40.800 -0.167 0.000 1.169 96 D HN 0.359 nan 8.370 nan 0.000 0.438 97 K N -0.050 120.232 120.400 -0.196 0.000 2.463 97 K HA 0.249 4.568 4.320 -0.002 0.000 0.255 97 K C 0.697 177.248 176.600 -0.082 0.000 0.942 97 K CA -0.461 55.744 56.287 -0.136 0.000 0.814 97 K CB 2.221 34.632 32.500 -0.149 0.000 1.122 97 K HN -0.161 nan 8.250 nan 0.000 0.425 98 S N 0.790 116.457 115.700 -0.056 0.000 2.436 98 S HA -0.111 4.358 4.470 -0.002 0.000 0.228 98 S C 0.609 175.197 174.600 -0.020 0.000 1.014 98 S CA 0.450 58.629 58.200 -0.035 0.000 0.950 98 S CB -0.047 63.136 63.200 -0.029 0.000 0.784 98 S HN 0.662 nan 8.310 nan 0.000 0.504 99 D N 0.814 121.202 120.400 -0.019 0.000 2.351 99 D HA 0.189 4.828 4.640 -0.002 0.000 0.251 99 D C 0.985 177.281 176.300 -0.008 0.000 1.137 99 D CA -0.312 53.683 54.000 -0.008 0.000 0.879 99 D CB 0.682 41.478 40.800 -0.007 0.000 1.181 99 D HN -0.097 nan 8.370 nan 0.000 0.448 100 L N 4.954 126.180 121.223 0.005 0.000 2.017 100 L HA -0.091 4.247 4.340 -0.002 0.000 0.208 100 L C 2.032 178.835 176.870 -0.112 0.000 1.073 100 L CA 1.859 56.704 54.840 0.008 0.000 0.745 100 L CB -0.611 41.494 42.059 0.075 0.000 0.894 100 L HN 0.579 nan 8.230 nan 0.000 0.432 101 K N -0.552 119.723 120.400 -0.209 0.000 2.057 101 K HA -0.203 4.116 4.320 -0.002 0.000 0.207 101 K C 1.981 178.516 176.600 -0.109 0.000 1.049 101 K CA 1.827 57.834 56.287 -0.467 0.000 0.931 101 K CB -0.184 32.153 32.500 -0.272 0.000 0.714 101 K HN 0.495 nan 8.250 nan 0.000 0.440 102 E N -0.169 120.017 120.200 -0.023 0.000 2.110 102 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 102 E C 1.911 178.548 176.600 0.062 0.000 0.988 102 E CA 1.025 57.447 56.400 0.037 0.000 0.804 102 E CB -0.079 29.630 29.700 0.013 0.000 0.745 102 E HN 0.455 nan 8.360 nan 0.000 0.458 103 A N 0.723 123.563 122.820 0.034 0.000 1.897 103 A HA -0.170 4.149 4.320 -0.002 0.000 0.215 103 A C 1.840 179.518 177.584 0.157 0.000 1.181 103 A CA 1.056 53.111 52.037 0.030 0.000 0.620 103 A CB -0.919 18.104 19.000 0.038 0.000 0.821 103 A HN 0.503 nan 8.150 nan 0.000 0.443 104 W N 0.899 122.176 121.300 -0.040 0.000 2.335 104 W HA -0.233 4.426 4.660 -0.002 0.000 0.311 104 W C 2.269 178.823 176.519 0.058 0.000 1.213 104 W CA 2.187 59.531 57.345 -0.002 0.000 1.274 104 W CB -0.295 28.983 29.460 -0.303 0.000 1.148 104 W HN 0.448 nan 8.180 nan 0.000 0.498 105 Q N -0.883 119.020 119.800 0.171 0.000 2.084 105 Q HA -0.245 4.094 4.340 -0.002 0.000 0.202 105 Q C 2.223 178.250 176.000 0.044 0.000 0.978 105 Q CA 1.945 57.823 55.803 0.125 0.000 0.844 105 Q CB -0.846 28.084 28.738 0.320 0.000 0.898 105 Q HN 0.455 nan 8.270 nan 0.000 0.426 106 F N 0.889 120.781 119.950 -0.096 0.000 2.095 106 F HA -0.267 4.259 4.527 -0.001 0.000 0.298 106 F C 2.183 177.851 175.800 -0.221 0.000 1.104 106 F CA 1.631 59.530 58.000 -0.169 0.000 1.232 106 F CB -0.057 38.776 39.000 -0.279 0.000 0.987 106 F HN 0.144 nan 8.300 nan 0.000 0.475 107 H N -0.685 118.390 119.070 0.009 0.000 2.395 107 H HA -0.056 4.498 4.556 -0.002 0.000 0.299 107 H C 2.599 177.695 175.328 -0.388 0.000 1.070 107 H CA 1.623 57.585 56.048 -0.144 0.000 1.356 107 H CB -0.713 29.023 29.762 -0.043 0.000 1.401 107 H HN 0.243 nan 8.280 nan 0.000 0.524 108 V N 1.221 120.838 119.914 -0.495 0.000 2.287 108 V HA -0.242 3.877 4.120 -0.002 0.000 0.248 108 V C 2.561 178.255 176.094 -0.666 0.000 1.053 108 V CA 2.111 63.922 62.300 -0.815 0.000 1.027 108 V CB -0.399 30.524 31.823 -1.501 0.000 0.646 108 V HN 0.309 nan 8.190 nan 0.000 0.447 109 E N 0.494 120.422 120.200 -0.453 0.000 2.130 109 E HA -0.255 4.094 4.350 -0.002 0.000 0.196 109 E C 1.773 178.197 176.600 -0.294 0.000 0.998 109 E CA 1.736 57.983 56.400 -0.255 0.000 0.806 109 E CB -0.327 29.297 29.700 -0.125 0.000 0.738 109 E HN 0.600 nan 8.360 nan 0.000 0.459 110 D N -0.466 119.722 120.400 -0.353 0.000 2.144 110 D HA -0.101 4.538 4.640 -0.002 0.000 0.200 110 D C 1.971 178.160 176.300 -0.187 0.000 0.978 110 D CA 0.770 54.611 54.000 -0.265 0.000 0.833 110 D CB -0.064 40.596 40.800 -0.234 0.000 0.961 110 D HN 0.284 nan 8.370 nan 0.000 0.470 111 L N 0.646 121.737 121.223 -0.219 0.000 2.044 111 L HA -0.111 4.228 4.340 -0.002 0.000 0.205 111 L C 2.693 179.457 176.870 -0.177 0.000 1.075 111 L CA 1.521 56.252 54.840 -0.181 0.000 0.747 111 L CB -0.713 41.218 42.059 -0.213 0.000 0.903 111 L HN 0.110 nan 8.230 nan 0.000 0.435 112 T N -3.562 110.839 114.554 -0.255 0.000 2.857 112 T HA -0.173 4.175 4.350 -0.002 0.000 0.266 112 T C 1.621 176.267 174.700 -0.090 0.000 1.048 112 T CA 0.925 62.913 62.100 -0.188 0.000 1.139 112 T CB -0.287 68.410 68.868 -0.284 0.000 0.874 112 T HN 0.270 nan 8.240 nan 0.000 0.455 113 E N 0.658 120.798 120.200 -0.099 0.000 2.333 113 E HA 0.012 4.361 4.350 -0.002 0.000 0.198 113 E C 1.957 178.533 176.600 -0.041 0.000 1.007 113 E CA 0.483 56.843 56.400 -0.066 0.000 0.845 113 E CB -0.337 29.311 29.700 -0.086 0.000 0.766 113 E HN 0.530 nan 8.360 nan 0.000 0.507 114 L N 0.298 121.498 121.223 -0.039 0.000 2.141 114 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 114 L C 1.280 178.176 176.870 0.042 0.000 1.094 114 L CA 1.153 55.990 54.840 -0.005 0.000 0.763 114 L CB -0.162 41.887 42.059 -0.016 0.000 0.908 114 L HN 0.143 nan 8.230 nan 0.000 0.437 115 N N -0.718 118.011 118.700 0.047 0.000 2.336 115 N HA 0.095 4.834 4.740 -0.002 0.000 0.189 115 N C 1.075 176.716 175.510 0.219 0.000 1.113 115 N CA 0.561 53.680 53.050 0.115 0.000 0.858 115 N CB 0.648 39.183 38.487 0.079 0.000 0.970 115 N HN 0.333 nan 8.380 nan 0.000 0.471 116 G N 0.251 109.118 108.800 0.112 0.000 2.176 116 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.253 116 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.253 116 G C 0.193 174.999 174.900 -0.156 0.000 0.979 116 G CA 0.036 45.088 45.100 -0.079 0.000 0.641 116 G HN 0.294 nan 8.290 nan 0.000 0.530 117 T N 1.470 116.014 114.554 -0.016 0.000 2.902 117 T HA 0.406 4.755 4.350 -0.002 0.000 0.301 117 T C 1.751 176.444 174.700 -0.011 0.000 1.012 117 T CA 1.091 63.200 62.100 0.014 0.000 1.151 117 T CB 1.138 70.043 68.868 0.062 0.000 0.946 117 T HN 0.745 nan 8.240 nan 0.000 0.542 118 T N 0.281 114.825 114.554 -0.018 0.000 2.990 118 T HA 0.289 4.638 4.350 -0.002 0.000 0.249 118 T C 0.417 175.120 174.700 0.006 0.000 1.039 118 T CA -0.217 61.864 62.100 -0.033 0.000 1.036 118 T CB 0.403 69.219 68.868 -0.087 0.000 0.994 118 T HN 0.492 nan 8.240 nan 0.000 0.489 119 K N 0.583 121.009 120.400 0.043 0.000 2.525 119 K HA 0.471 4.790 4.320 -0.002 0.000 0.254 119 K C -1.812 174.852 176.600 0.107 0.000 0.934 119 K CA -0.971 55.310 56.287 -0.010 0.000 0.802 119 K CB 1.901 34.368 32.500 -0.056 0.000 1.295 119 K HN 0.426 nan 8.250 nan 0.000 0.433 120 W N 2.285 123.572 121.300 -0.022 0.000 2.992 120 W HA 0.617 5.275 4.660 -0.003 0.000 0.342 120 W C -1.266 175.262 176.519 0.016 0.000 1.176 120 W CA -0.827 56.514 57.345 -0.008 0.000 1.118 120 W CB 0.815 30.259 29.460 -0.026 0.000 1.457 120 W HN 0.712 nan 8.180 nan 0.000 0.573 121 E N 1.027 121.449 120.200 0.370 0.000 2.266 121 E HA 0.593 4.941 4.350 -0.002 0.000 0.268 121 E C -1.326 175.527 176.600 0.422 0.000 0.879 121 E CA -0.763 55.776 56.400 0.231 0.000 0.762 121 E CB 2.284 32.056 29.700 0.120 0.000 1.199 121 E HN 0.581 nan 8.360 nan 0.000 0.422 122 A N 5.250 128.301 122.820 0.386 0.000 2.269 122 A HA 0.289 4.608 4.320 -0.002 0.000 0.302 122 A C 0.734 178.444 177.584 0.211 0.000 1.266 122 A CA -0.452 51.844 52.037 0.432 0.000 0.894 122 A CB 0.079 19.406 19.000 0.544 0.000 1.147 122 A HN 0.826 nan 8.150 nan 0.000 0.537 123 L N 0.744 122.056 121.223 0.149 0.000 2.217 123 L HA 0.032 4.371 4.340 -0.002 0.000 0.211 123 L C 1.191 178.045 176.870 -0.026 0.000 1.107 123 L CA 0.990 55.861 54.840 0.051 0.000 0.783 123 L CB -0.146 41.931 42.059 0.029 0.000 0.919 123 L HN 0.865 nan 8.230 nan 0.000 0.442 124 Q N 0.078 119.837 119.800 -0.067 0.000 2.391 124 Q HA 0.357 4.696 4.340 -0.002 0.000 0.279 124 Q C -1.657 174.235 176.000 -0.180 0.000 1.028 124 Q CA -0.679 54.995 55.803 -0.217 0.000 0.836 124 Q CB 2.309 30.722 28.738 -0.542 0.000 1.414 124 Q HN 0.244 nan 8.270 nan 0.000 0.397 125 E N 2.025 122.105 120.200 -0.200 0.000 2.372 125 E HA 0.603 4.952 4.350 -0.002 0.000 0.279 125 E C -1.601 174.748 176.600 -0.418 0.000 0.946 125 E CA -0.916 55.305 56.400 -0.298 0.000 0.769 125 E CB 2.361 31.975 29.700 -0.144 0.000 1.230 125 E HN 0.460 nan 8.360 nan 0.000 0.442 126 D N 1.404 121.318 120.400 -0.810 0.000 2.886 126 D HA 0.175 4.814 4.640 -0.002 0.000 0.216 126 D C -1.155 174.538 176.300 -1.012 0.000 1.256 126 D CA -0.597 53.009 54.000 -0.656 0.000 0.844 126 D CB 2.540 43.169 40.800 -0.286 0.000 1.669 126 D HN 0.353 nan 8.370 nan 0.000 0.513 127 T N 1.257 115.449 114.554 -0.603 0.000 2.723 127 T HA 0.174 4.523 4.350 -0.002 0.000 0.297 127 T C 1.565 176.135 174.700 -0.217 0.000 0.925 127 T CA -0.255 61.642 62.100 -0.338 0.000 1.030 127 T CB 1.214 70.058 68.868 -0.040 0.000 0.905 127 T HN 0.118 nan 8.240 nan 0.000 0.502 128 V N 3.156 122.953 119.914 -0.195 0.000 2.535 128 V HA 0.079 4.198 4.120 -0.002 0.000 0.246 128 V C 1.000 177.053 176.094 -0.067 0.000 1.045 128 V CA 1.175 63.396 62.300 -0.132 0.000 1.058 128 V CB -0.072 31.668 31.823 -0.138 0.000 0.689 128 V HN 0.762 nan 8.190 nan 0.000 0.461 129 Q N 0.058 119.837 119.800 -0.035 0.000 2.263 129 Q HA 0.259 4.598 4.340 -0.002 0.000 0.266 129 Q C -1.142 174.870 176.000 0.019 0.000 1.002 129 Q CA -0.643 55.156 55.803 -0.006 0.000 0.790 129 Q CB 1.531 30.269 28.738 -0.000 0.000 1.272 129 Q HN 0.293 nan 8.270 nan 0.000 0.435 130 Q N 1.188 120.999 119.800 0.019 0.000 2.304 130 Q HA -0.002 4.337 4.340 -0.002 0.000 0.315 130 Q C 1.091 177.113 176.000 0.037 0.000 1.075 130 Q CA 1.937 57.759 55.803 0.032 0.000 0.988 130 Q CB 0.526 29.277 28.738 0.022 0.000 1.146 130 Q HN 1.030 nan 8.270 nan 0.000 0.383 131 G N 2.342 111.172 108.800 0.049 0.000 2.302 131 G HA2 -0.408 3.551 3.960 -0.002 0.000 0.263 131 G HA3 -0.408 3.551 3.960 -0.002 0.000 0.263 131 G C 0.810 175.738 174.900 0.046 0.000 0.995 131 G CA 1.465 46.591 45.100 0.042 0.000 0.622 131 G HN 0.734 nan 8.290 nan 0.000 0.538 132 T N -3.635 110.948 114.554 0.049 0.000 2.966 132 T HA 0.484 4.833 4.350 -0.002 0.000 0.254 132 T C 0.553 175.282 174.700 0.048 0.000 0.961 132 T CA 0.855 62.981 62.100 0.043 0.000 0.915 132 T CB 0.670 69.555 68.868 0.028 0.000 1.186 132 T HN 0.412 nan 8.240 nan 0.000 0.505 133 K N 0.471 120.904 120.400 0.055 0.000 2.507 133 K HA 0.644 4.963 4.320 -0.002 0.000 0.252 133 K C -2.206 174.443 176.600 0.083 0.000 0.943 133 K CA -0.649 55.663 56.287 0.041 0.000 0.808 133 K CB 2.452 34.939 32.500 -0.021 0.000 1.142 133 K HN 0.232 nan 8.250 nan 0.000 0.426 134 F N 1.574 121.471 119.950 -0.088 0.000 2.578 134 F HA 0.472 4.997 4.527 -0.003 0.000 0.311 134 F C -0.657 174.994 175.800 -0.249 0.000 1.094 134 F CA -0.233 57.640 58.000 -0.212 0.000 0.923 134 F CB 1.995 40.833 39.000 -0.270 0.000 1.230 134 F HN 0.572 nan 8.300 nan 0.000 0.450 135 T N 1.358 115.658 114.554 -0.423 0.000 2.883 135 T HA 0.971 5.320 4.350 -0.002 0.000 0.296 135 T C -0.603 174.029 174.700 -0.113 0.000 1.117 135 T CA -0.606 61.431 62.100 -0.104 0.000 1.006 135 T CB 1.774 70.550 68.868 -0.153 0.000 1.191 135 T HN 1.135 nan 8.240 nan 0.000 0.508 136 G N 0.106 109.130 108.800 0.374 0.000 2.506 136 G HA2 0.557 4.516 3.960 -0.002 0.000 0.292 136 G HA3 0.557 4.516 3.960 -0.002 0.000 0.292 136 G C -2.220 172.939 174.900 0.431 0.000 1.425 136 G CA -1.030 44.281 45.100 0.352 0.000 0.788 136 G HN 0.881 nan 8.290 nan 0.000 0.490 137 L N 0.608 121.948 121.223 0.195 0.000 2.333 137 L HA 0.695 5.033 4.340 -0.002 0.000 0.280 137 L C -0.379 176.613 176.870 0.204 0.000 1.004 137 L CA -1.014 53.912 54.840 0.143 0.000 0.820 137 L CB 1.928 43.966 42.059 -0.035 0.000 1.247 137 L HN 0.315 nan 8.230 nan 0.000 0.416 138 V N 4.126 124.139 119.914 0.165 0.000 2.815 138 V HA 0.596 4.715 4.120 -0.002 0.000 0.314 138 V C -0.352 175.807 176.094 0.109 0.000 1.064 138 V CA -0.546 61.846 62.300 0.152 0.000 0.952 138 V CB 2.318 34.085 31.823 -0.094 0.000 1.020 138 V HN 0.778 nan 8.190 nan 0.000 0.439 139 M N 2.864 122.571 119.600 0.178 0.000 2.371 139 M HA 0.453 4.932 4.480 -0.002 0.000 0.287 139 M C -0.628 175.784 176.300 0.187 0.000 1.149 139 M CA -0.479 54.904 55.300 0.138 0.000 0.929 139 M CB 2.059 34.730 32.600 0.118 0.000 1.683 139 M HN 0.871 nan 8.290 nan 0.000 0.470 140 E N 2.787 123.071 120.200 0.139 0.000 2.392 140 E HA 0.225 4.574 4.350 -0.002 0.000 0.264 140 E C -0.096 176.582 176.600 0.130 0.000 1.024 140 E CA -0.169 56.325 56.400 0.156 0.000 0.903 140 E CB 0.918 30.686 29.700 0.113 0.000 0.963 140 E HN 0.616 nan 8.360 nan 0.000 0.432 141 V N 0.602 120.588 119.914 0.120 0.000 3.562 141 V HA 0.574 4.692 4.120 -0.002 0.000 0.270 141 V C 0.263 176.392 176.094 0.059 0.000 1.418 141 V CA 0.258 62.605 62.300 0.078 0.000 1.033 141 V CB 0.098 31.955 31.823 0.058 0.000 0.820 141 V HN 0.614 nan 8.190 nan 0.000 0.441 142 A N 1.818 124.674 122.820 0.059 0.000 2.549 142 A HA 0.859 5.178 4.320 -0.002 0.000 0.297 142 A C -1.045 176.556 177.584 0.030 0.000 1.061 142 A CA -0.202 51.857 52.037 0.037 0.000 0.690 142 A CB 1.675 20.678 19.000 0.005 0.000 1.287 142 A HN 0.673 nan 8.150 nan 0.000 0.402 143 N N -0.413 118.297 118.700 0.018 0.000 2.509 143 N HA 0.406 5.145 4.740 -0.002 0.000 0.280 143 N C 0.213 175.599 175.510 -0.207 0.000 1.306 143 N CA -0.459 52.558 53.050 -0.055 0.000 0.782 143 N CB 1.053 39.614 38.487 0.123 0.000 1.493 143 N HN 0.595 nan 8.380 nan 0.000 0.498 144 K N -1.020 119.051 120.400 -0.549 0.000 2.362 144 K HA -0.015 4.303 4.320 -0.002 0.000 0.200 144 K C -0.175 176.083 176.600 -0.571 0.000 1.046 144 K CA 0.769 56.679 56.287 -0.629 0.000 0.952 144 K CB -0.066 31.933 32.500 -0.835 0.000 0.753 144 K HN 0.590 nan 8.250 nan 0.000 0.466 145 W N 0.885 122.189 121.300 0.006 0.000 3.290 145 W HA 0.292 4.951 4.660 -0.002 0.000 0.287 145 W C 0.778 177.300 176.519 0.005 0.000 1.288 145 W CA 0.364 57.712 57.345 0.005 0.000 1.725 145 W CB 0.002 29.465 29.460 0.005 0.000 1.103 145 W HN 0.455 nan 8.180 nan 0.000 0.670 146 G N 1.888 110.762 108.800 0.123 0.000 2.160 146 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.251 146 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.251 146 G C 0.236 175.203 174.900 0.112 0.000 1.008 146 G CA 0.172 45.325 45.100 0.089 0.000 0.724 146 G HN 0.064 nan 8.290 nan 0.000 0.514 147 K N 0.259 120.758 120.400 0.165 0.000 2.679 147 K HA 0.279 4.598 4.320 -0.002 0.000 0.188 147 K C -1.358 175.319 176.600 0.127 0.000 1.055 147 K CA -1.342 55.022 56.287 0.129 0.000 1.006 147 K CB 2.167 34.742 32.500 0.125 0.000 1.317 147 K HN 0.199 nan 8.250 nan 0.000 0.584 148 P HA -0.122 nan 4.420 nan 0.000 0.218 148 P C -0.170 177.175 177.300 0.075 0.000 1.148 148 P CA 1.184 64.337 63.100 0.088 0.000 0.822 148 P CB 0.445 32.184 31.700 0.065 0.000 0.784 149 D N -0.881 119.556 120.400 0.061 0.000 2.772 149 D HA 0.114 4.752 4.640 -0.002 0.000 0.272 149 D C 1.270 177.592 176.300 0.037 0.000 1.314 149 D CA -0.406 53.622 54.000 0.046 0.000 0.835 149 D CB 0.246 41.068 40.800 0.037 0.000 1.080 149 D HN 0.025 nan 8.370 nan 0.000 0.482 150 L N 0.609 121.857 121.223 0.042 0.000 2.217 150 L HA 0.165 4.504 4.340 -0.002 0.000 0.211 150 L C 0.735 177.606 176.870 0.001 0.000 1.107 150 L CA 0.845 55.696 54.840 0.018 0.000 0.783 150 L CB -0.032 42.033 42.059 0.010 0.000 0.919 150 L HN 0.050 nan 8.230 nan 0.000 0.442 151 A N -1.805 121.021 122.820 0.009 0.000 2.524 151 A HA 0.452 4.771 4.320 -0.002 0.000 0.289 151 A C -0.865 176.728 177.584 0.015 0.000 1.248 151 A CA -0.485 51.552 52.037 0.001 0.000 0.712 151 A CB 0.356 19.346 19.000 -0.016 0.000 1.312 151 A HN 0.113 nan 8.150 nan 0.000 0.441 152 Q N 0.610 120.417 119.800 0.011 0.000 2.304 152 Q HA 0.182 4.521 4.340 -0.002 0.000 0.301 152 Q C -0.551 175.466 176.000 0.028 0.000 1.063 152 Q CA 0.671 56.485 55.803 0.018 0.000 0.947 152 Q CB 0.213 28.958 28.738 0.013 0.000 1.201 152 Q HN 0.631 nan 8.270 nan 0.000 0.389 153 T N 3.006 117.580 114.554 0.033 0.000 2.913 153 T HA 0.398 4.746 4.350 -0.002 0.000 0.297 153 T C -0.619 174.105 174.700 0.039 0.000 1.029 153 T CA -0.581 61.543 62.100 0.041 0.000 1.104 153 T CB 1.073 69.966 68.868 0.043 0.000 0.964 153 T HN 0.457 nan 8.240 nan 0.000 0.532 154 V N 2.967 122.906 119.914 0.042 0.000 2.577 154 V HA 0.422 4.540 4.120 -0.002 0.000 0.303 154 V C -0.289 175.830 176.094 0.042 0.000 1.042 154 V CA -0.810 61.513 62.300 0.038 0.000 0.872 154 V CB 2.062 33.904 31.823 0.031 0.000 0.998 154 V HN 0.673 nan 8.190 nan 0.000 0.423 155 V N 6.057 125.998 119.914 0.045 0.000 2.483 155 V HA 0.559 4.678 4.120 -0.002 0.000 0.295 155 V C -0.290 175.830 176.094 0.044 0.000 1.035 155 V CA -0.410 61.920 62.300 0.050 0.000 0.896 155 V CB 1.876 33.734 31.823 0.058 0.000 0.986 155 V HN 0.698 nan 8.190 nan 0.000 0.447 156 I N 3.514 124.104 120.570 0.034 0.000 2.436 156 I HA 0.539 4.708 4.170 -0.002 0.000 0.289 156 I C 0.709 176.866 176.117 0.067 0.000 1.010 156 I CA -0.450 60.865 61.300 0.025 0.000 1.098 156 I CB 1.815 39.792 38.000 -0.038 0.000 1.266 156 I HN 0.686 nan 8.210 nan 0.000 0.434 157 G N 5.530 114.389 108.800 0.099 0.000 2.353 157 G HA2 0.553 4.511 3.960 -0.002 0.000 0.284 157 G HA3 0.553 4.511 3.960 -0.002 0.000 0.284 157 G C -0.662 174.332 174.900 0.156 0.000 1.172 157 G CA -0.216 44.987 45.100 0.172 0.000 0.854 157 G HN 0.366 nan 8.290 nan 0.000 0.485 158 V N 1.328 121.402 119.914 0.267 0.000 2.577 158 V HA 0.764 4.882 4.120 -0.002 0.000 0.303 158 V C 0.138 176.526 176.094 0.490 0.000 1.042 158 V CA -0.794 61.663 62.300 0.261 0.000 0.872 158 V CB 1.392 33.264 31.823 0.082 0.000 0.998 158 V HN 1.141 nan 8.190 nan 0.000 0.423 159 A N 4.442 127.436 122.820 0.290 0.000 2.365 159 A HA 0.952 5.271 4.320 -0.002 0.000 0.318 159 A C -1.387 176.333 177.584 0.227 0.000 1.091 159 A CA -0.601 51.599 52.037 0.270 0.000 0.763 159 A CB 1.697 20.734 19.000 0.062 0.000 1.248 159 A HN 0.926 nan 8.150 nan 0.000 0.442 160 L N 2.563 123.968 121.223 0.303 0.000 2.333 160 L HA 0.754 5.093 4.340 -0.002 0.000 0.280 160 L C -1.246 175.656 176.870 0.053 0.000 1.004 160 L CA -0.271 54.682 54.840 0.188 0.000 0.820 160 L CB 1.034 43.315 42.059 0.371 0.000 1.247 160 L HN 0.567 nan 8.230 nan 0.000 0.416 161 I N 5.486 126.007 120.570 -0.082 0.000 2.411 161 I HA 0.443 4.612 4.170 -0.002 0.000 0.284 161 I C -0.275 175.793 176.117 -0.080 0.000 1.012 161 I CA -0.605 60.610 61.300 -0.141 0.000 1.119 161 I CB 1.144 38.901 38.000 -0.406 0.000 1.261 161 I HN 0.512 nan 8.210 nan 0.000 0.448 162 R N 7.187 127.678 120.500 -0.015 0.000 2.202 162 R HA 0.458 4.796 4.340 -0.002 0.000 0.334 162 R C -0.784 175.513 176.300 -0.004 0.000 1.036 162 R CA -0.528 55.572 56.100 -0.000 0.000 0.878 162 R CB 0.930 31.245 30.300 0.025 0.000 1.067 162 R HN 0.566 nan 8.270 nan 0.000 0.457 163 L N 3.791 125.003 121.223 -0.018 0.000 2.475 163 L HA 0.169 4.507 4.340 -0.002 0.000 0.253 163 L C 1.080 177.929 176.870 -0.034 0.000 1.137 163 L CA -0.253 54.589 54.840 0.003 0.000 1.058 163 L CB 0.894 42.932 42.059 -0.035 0.000 1.382 163 L HN 0.692 nan 8.230 nan 0.000 0.416 164 T N -0.904 113.629 114.554 -0.035 0.000 2.720 164 T HA -0.281 4.068 4.350 -0.002 0.000 0.268 164 T C 1.743 176.360 174.700 -0.140 0.000 1.037 164 T CA 1.679 63.737 62.100 -0.069 0.000 1.144 164 T CB -0.014 68.823 68.868 -0.052 0.000 0.864 164 T HN 0.571 nan 8.240 nan 0.000 0.444 165 Q N 0.126 119.808 119.800 -0.197 0.000 2.135 165 Q HA -0.106 4.233 4.340 -0.002 0.000 0.204 165 Q C 0.838 176.419 176.000 -0.697 0.000 0.981 165 Q CA 1.491 57.029 55.803 -0.440 0.000 0.856 165 Q CB -0.198 28.212 28.738 -0.546 0.000 0.902 165 Q HN 0.591 nan 8.270 nan 0.000 0.425 166 F N 0.331 120.151 119.950 -0.218 0.000 2.668 166 F HA 0.208 4.735 4.527 -0.001 0.000 0.297 166 F C -0.054 175.579 175.800 -0.279 0.000 1.124 166 F CA -0.010 57.801 58.000 -0.315 0.000 1.353 166 F CB 0.280 38.842 39.000 -0.730 0.000 0.992 166 F HN 0.074 nan 8.300 nan 0.000 0.524 167 D N 0.908 121.241 120.400 -0.112 0.000 2.751 167 D HA -0.195 4.443 4.640 -0.002 0.000 0.233 167 D C -0.605 175.666 176.300 -0.047 0.000 1.149 167 D CA 0.982 54.944 54.000 -0.063 0.000 0.682 167 D CB -0.574 40.208 40.800 -0.030 0.000 1.068 167 D HN 0.154 nan 8.370 nan 0.000 0.429 168 T N 0.764 115.264 114.554 -0.090 0.000 2.879 168 T HA 0.343 4.692 4.350 -0.002 0.000 0.290 168 T C -0.914 173.763 174.700 -0.039 0.000 0.993 168 T CA -0.847 61.215 62.100 -0.063 0.000 0.975 168 T CB 1.631 70.403 68.868 -0.161 0.000 0.981 168 T HN -0.084 nan 8.240 nan 0.000 0.439 169 D N 2.486 122.884 120.400 -0.004 0.000 2.373 169 D HA 0.387 5.025 4.640 -0.002 0.000 0.227 169 D C -0.261 175.980 176.300 -0.098 0.000 1.091 169 D CA -0.233 53.751 54.000 -0.027 0.000 0.840 169 D CB 1.423 42.255 40.800 0.053 0.000 1.060 169 D HN 0.183 nan 8.370 nan 0.000 0.502 170 V N 3.262 123.114 119.914 -0.103 0.000 2.461 170 V HA 0.247 4.366 4.120 -0.002 0.000 0.275 170 V C 0.331 176.328 176.094 -0.161 0.000 1.047 170 V CA -0.513 61.720 62.300 -0.111 0.000 0.955 170 V CB 1.568 33.267 31.823 -0.206 0.000 0.988 170 V HN 0.219 nan 8.190 nan 0.000 0.471 171 V N 7.033 126.867 119.914 -0.133 0.000 2.409 171 V HA 0.499 4.617 4.120 -0.002 0.000 0.291 171 V C -0.159 175.910 176.094 -0.042 0.000 1.020 171 V CA -0.384 61.842 62.300 -0.125 0.000 0.848 171 V CB 1.697 33.399 31.823 -0.201 0.000 0.990 171 V HN 0.662 nan 8.190 nan 0.000 0.430 172 I N 4.676 125.233 120.570 -0.023 0.000 2.378 172 I HA 0.578 4.746 4.170 -0.002 0.000 0.291 172 I C 0.101 176.232 176.117 0.024 0.000 0.992 172 I CA -0.117 61.189 61.300 0.011 0.000 1.154 172 I CB 2.034 40.030 38.000 -0.006 0.000 1.315 172 I HN 0.701 nan 8.210 nan 0.000 0.448 173 S N 6.812 122.529 115.700 0.027 0.000 2.526 173 S HA 0.774 5.243 4.470 -0.002 0.000 0.293 173 S C -0.811 173.813 174.600 0.041 0.000 1.092 173 S CA -0.767 57.448 58.200 0.025 0.000 0.980 173 S CB 2.049 65.245 63.200 -0.007 0.000 1.048 173 S HN 0.474 nan 8.310 nan 0.000 0.483 174 I N 2.621 123.219 120.570 0.047 0.000 2.468 174 I HA 0.330 4.498 4.170 -0.002 0.000 0.285 174 I C -0.774 175.381 176.117 0.063 0.000 1.039 174 I CA -0.748 60.589 61.300 0.061 0.000 1.074 174 I CB 1.681 39.711 38.000 0.050 0.000 1.228 174 I HN 0.615 nan 8.210 nan 0.000 0.436 175 N N 5.810 124.550 118.700 0.067 0.000 2.472 175 N HA 0.334 5.072 4.740 -0.002 0.000 0.277 175 N C -0.679 174.871 175.510 0.066 0.000 1.081 175 N CA -0.200 52.882 53.050 0.053 0.000 0.973 175 N CB 2.536 41.048 38.487 0.043 0.000 1.105 175 N HN 0.218 nan 8.380 nan 0.000 0.470 176 V N 3.883 123.831 119.914 0.057 0.000 2.320 176 V HA 0.261 4.379 4.120 -0.002 0.000 0.268 176 V C -2.340 173.782 176.094 0.047 0.000 1.021 176 V CA -1.615 60.721 62.300 0.060 0.000 0.813 176 V CB 1.290 33.153 31.823 0.067 0.000 1.054 176 V HN 0.465 nan 8.190 nan 0.000 0.444 177 P HA 0.231 nan 4.420 nan 0.000 0.270 177 P C -0.146 177.174 177.300 0.032 0.000 1.242 177 P CA 0.123 63.241 63.100 0.031 0.000 0.768 177 P CB 0.519 32.232 31.700 0.021 0.000 0.820 178 L N 2.872 124.115 121.223 0.033 0.000 2.417 178 L HA 0.301 4.640 4.340 -0.002 0.000 0.268 178 L C 1.462 178.349 176.870 0.028 0.000 1.158 178 L CA -0.389 54.472 54.840 0.034 0.000 0.819 178 L CB 0.385 42.466 42.059 0.037 0.000 1.112 178 L HN 0.354 nan 8.230 nan 0.000 0.458 179 T N -1.672 112.899 114.554 0.028 0.000 2.788 179 T HA 0.099 4.448 4.350 -0.002 0.000 0.280 179 T C 0.970 175.684 174.700 0.022 0.000 0.984 179 T CA -0.649 61.465 62.100 0.023 0.000 0.972 179 T CB 1.225 70.107 68.868 0.023 0.000 1.039 179 T HN 0.688 nan 8.240 nan 0.000 0.530 180 K N 0.206 120.617 120.400 0.019 0.000 2.103 180 K HA -0.191 4.128 4.320 -0.002 0.000 0.207 180 K C 1.894 178.506 176.600 0.020 0.000 1.048 180 K CA 1.818 58.116 56.287 0.018 0.000 0.930 180 K CB -0.177 32.332 32.500 0.015 0.000 0.716 180 K HN 0.702 nan 8.250 nan 0.000 0.444 181 E N 0.686 120.898 120.200 0.020 0.000 2.072 181 E HA -0.136 4.213 4.350 -0.002 0.000 0.190 181 E C 1.755 178.370 176.600 0.024 0.000 0.982 181 E CA 1.375 57.788 56.400 0.021 0.000 0.803 181 E CB -0.017 29.695 29.700 0.020 0.000 0.755 181 E HN 0.410 nan 8.360 nan 0.000 0.453 182 E N 0.605 120.822 120.200 0.028 0.000 2.106 182 E HA -0.126 4.223 4.350 -0.002 0.000 0.192 182 E C 2.011 178.631 176.600 0.032 0.000 0.984 182 E CA 0.939 57.359 56.400 0.032 0.000 0.806 182 E CB -0.146 29.576 29.700 0.036 0.000 0.750 182 E HN 0.291 nan 8.360 nan 0.000 0.458 183 A N 1.375 124.213 122.820 0.031 0.000 1.930 183 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 183 A C 2.327 179.929 177.584 0.029 0.000 1.175 183 A CA 1.646 53.702 52.037 0.032 0.000 0.627 183 A CB -0.565 18.453 19.000 0.030 0.000 0.815 183 A HN 0.323 nan 8.150 nan 0.000 0.443 184 S N -0.165 115.550 115.700 0.026 0.000 2.368 184 S HA -0.281 4.188 4.470 -0.002 0.000 0.225 184 S C 1.986 176.601 174.600 0.024 0.000 1.030 184 S CA 1.512 59.726 58.200 0.023 0.000 0.999 184 S CB -0.640 62.572 63.200 0.020 0.000 0.844 184 S HN 0.673 nan 8.310 nan 0.000 0.459 185 Q N 1.432 121.247 119.800 0.025 0.000 2.050 185 Q HA -0.026 4.313 4.340 -0.002 0.000 0.202 185 Q C 2.718 178.735 176.000 0.028 0.000 0.980 185 Q CA 1.478 57.297 55.803 0.025 0.000 0.840 185 Q CB -0.708 28.047 28.738 0.027 0.000 0.898 185 Q HN 0.758 nan 8.270 nan 0.000 0.424 186 A N 0.588 123.428 122.820 0.033 0.000 1.903 186 A HA -0.210 4.109 4.320 -0.002 0.000 0.219 186 A C 2.061 179.667 177.584 0.036 0.000 1.191 186 A CA 2.002 54.061 52.037 0.037 0.000 0.638 186 A CB -0.492 18.533 19.000 0.042 0.000 0.823 186 A HN 0.250 nan 8.150 nan 0.000 0.451 187 S N -0.566 115.153 115.700 0.033 0.000 2.614 187 S HA 0.095 4.564 4.470 -0.002 0.000 0.230 187 S C 0.913 175.528 174.600 0.025 0.000 0.952 187 S CA 0.026 58.244 58.200 0.031 0.000 0.949 187 S CB -0.285 62.934 63.200 0.031 0.000 0.786 187 S HN 0.609 nan 8.310 nan 0.000 0.478 188 N N 2.018 120.732 118.700 0.023 0.000 2.282 188 N HA 0.139 4.878 4.740 -0.002 0.000 0.240 188 N C -0.366 175.155 175.510 0.019 0.000 1.182 188 N CA -0.052 53.009 53.050 0.019 0.000 0.874 188 N CB -0.248 38.249 38.487 0.018 0.000 1.126 188 N HN 0.107 nan 8.380 nan 0.000 0.516 189 K N 0.026 120.439 120.400 0.022 0.000 3.069 189 K HA -0.207 4.112 4.320 -0.002 0.000 0.267 189 K C -0.867 175.745 176.600 0.020 0.000 1.082 189 K CA 0.817 57.117 56.287 0.021 0.000 0.782 189 K CB -1.362 31.148 32.500 0.017 0.000 1.230 189 K HN 0.494 nan 8.250 nan 0.000 0.488 190 E N 0.483 120.697 120.200 0.023 0.000 2.202 190 E HA 0.376 4.725 4.350 -0.002 0.000 0.272 190 E C -0.844 175.773 176.600 0.029 0.000 0.951 190 E CA -1.032 55.382 56.400 0.023 0.000 0.813 190 E CB 1.395 31.108 29.700 0.022 0.000 1.151 190 E HN 0.066 nan 8.360 nan 0.000 0.398 191 L N 4.574 125.816 121.223 0.032 0.000 2.255 191 L HA 0.372 4.710 4.340 -0.002 0.000 0.289 191 L C -2.527 174.375 176.870 0.053 0.000 1.046 191 L CA -1.781 53.084 54.840 0.041 0.000 0.816 191 L CB 0.539 42.624 42.059 0.044 0.000 1.197 191 L HN 0.277 nan 8.230 nan 0.000 0.427 192 P HA 0.066 nan 4.420 nan 0.000 0.265 192 P C 0.347 177.692 177.300 0.076 0.000 1.187 192 P CA 0.267 63.400 63.100 0.055 0.000 0.766 192 P CB 0.816 32.547 31.700 0.052 0.000 0.820 193 A N 4.025 126.882 122.820 0.062 0.000 1.917 193 A HA -0.270 4.048 4.320 -0.002 0.000 0.219 193 A C 2.213 179.862 177.584 0.108 0.000 1.182 193 A CA 1.930 54.008 52.037 0.069 0.000 0.633 193 A CB -0.931 18.089 19.000 0.033 0.000 0.819 193 A HN 0.578 nan 8.150 nan 0.000 0.448 194 R N -0.965 119.587 120.500 0.087 0.000 2.120 194 R HA -0.130 4.209 4.340 -0.002 0.000 0.234 194 R C 2.002 178.366 176.300 0.106 0.000 1.123 194 R CA 1.688 57.843 56.100 0.092 0.000 0.975 194 R CB -0.607 29.737 30.300 0.074 0.000 0.866 194 R HN 0.586 nan 8.270 nan 0.000 0.446 195 C N -0.502 118.860 119.300 0.105 0.000 2.435 195 C HA -0.053 4.406 4.460 -0.002 0.000 0.279 195 C C 2.590 177.655 174.990 0.124 0.000 1.321 195 C CA 0.517 59.595 59.018 0.099 0.000 1.752 195 C CB -1.119 26.664 27.740 0.073 0.000 1.959 195 C HN 0.579 nan 8.230 nan 0.000 0.500 196 H N 1.221 120.328 119.070 0.063 0.000 2.357 196 H HA -0.079 4.476 4.556 -0.002 0.000 0.301 196 H C 2.257 177.646 175.328 0.103 0.000 1.082 196 H CA 1.978 58.075 56.048 0.082 0.000 1.342 196 H CB -0.181 29.613 29.762 0.053 0.000 1.389 196 H HN 0.409 nan 8.280 nan 0.000 0.511 197 A N 0.421 123.384 122.820 0.239 0.000 1.898 197 A HA -0.080 4.239 4.320 -0.002 0.000 0.216 197 A C 2.879 180.510 177.584 0.078 0.000 1.181 197 A CA 1.442 53.574 52.037 0.159 0.000 0.620 197 A CB -0.861 18.210 19.000 0.119 0.000 0.819 197 A HN 0.294 nan 8.150 nan 0.000 0.442 198 V N -1.533 118.431 119.914 0.083 0.000 2.407 198 V HA -0.248 3.870 4.120 -0.002 0.000 0.248 198 V C 2.327 178.458 176.094 0.061 0.000 1.055 198 V CA 2.008 64.342 62.300 0.057 0.000 1.049 198 V CB -0.909 30.962 31.823 0.080 0.000 0.662 198 V HN 0.693 nan 8.190 nan 0.000 0.455 199 Y N 1.035 121.293 120.300 -0.070 0.000 2.224 199 Y HA -0.233 4.316 4.550 -0.002 0.000 0.289 199 Y C 2.628 178.453 175.900 -0.125 0.000 1.146 199 Y CA 1.707 59.742 58.100 -0.109 0.000 1.182 199 Y CB -0.274 38.081 38.460 -0.174 0.000 0.983 199 Y HN 0.346 nan 8.280 nan 0.000 0.524 200 Q N -0.845 118.893 119.800 -0.104 0.000 2.084 200 Q HA -0.189 4.150 4.340 -0.002 0.000 0.202 200 Q C 2.203 178.115 176.000 -0.147 0.000 0.978 200 Q CA 1.577 57.295 55.803 -0.142 0.000 0.844 200 Q CB -0.440 28.281 28.738 -0.029 0.000 0.898 200 Q HN 0.481 nan 8.270 nan 0.000 0.426 201 L N 0.803 121.960 121.223 -0.111 0.000 2.017 201 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 201 L C 2.108 178.883 176.870 -0.158 0.000 1.073 201 L CA 1.457 56.217 54.840 -0.133 0.000 0.745 201 L CB -0.706 41.267 42.059 -0.142 0.000 0.894 201 L HN 0.195 nan 8.230 nan 0.000 0.432 202 L N -0.325 120.798 121.223 -0.166 0.000 2.012 202 L HA -0.256 4.082 4.340 -0.002 0.000 0.210 202 L C 2.549 179.280 176.870 -0.233 0.000 1.073 202 L CA 1.952 56.688 54.840 -0.173 0.000 0.748 202 L CB -0.733 41.237 42.059 -0.148 0.000 0.891 202 L HN 0.466 nan 8.230 nan 0.000 0.431 203 Q N -0.869 118.716 119.800 -0.358 0.000 2.124 203 Q HA -0.260 4.079 4.340 -0.002 0.000 0.202 203 Q C 2.168 178.051 176.000 -0.194 0.000 0.977 203 Q CA 1.744 57.351 55.803 -0.327 0.000 0.850 203 Q CB -0.192 28.292 28.738 -0.424 0.000 0.901 203 Q HN 0.671 nan 8.270 nan 0.000 0.429 204 E N 0.658 120.759 120.200 -0.164 0.000 2.106 204 E HA -0.162 4.187 4.350 -0.002 0.000 0.192 204 E C 2.007 178.551 176.600 -0.093 0.000 0.984 204 E CA 0.700 57.033 56.400 -0.111 0.000 0.806 204 E CB 0.061 29.702 29.700 -0.098 0.000 0.750 204 E HN 0.333 nan 8.360 nan 0.000 0.458 205 M N 0.026 119.567 119.600 -0.099 0.000 2.159 205 M HA -0.171 4.307 4.480 -0.002 0.000 0.263 205 M C 2.294 178.590 176.300 -0.006 0.000 1.063 205 M CA 1.065 56.333 55.300 -0.053 0.000 1.110 205 M CB -0.043 32.523 32.600 -0.057 0.000 1.374 205 M HN 0.080 nan 8.290 nan 0.000 0.411 206 V N -0.044 119.830 119.914 -0.067 0.000 2.358 206 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 206 V C 2.358 178.420 176.094 -0.052 0.000 1.047 206 V CA 1.778 64.030 62.300 -0.080 0.000 1.035 206 V CB -0.781 30.965 31.823 -0.129 0.000 0.658 206 V HN 0.467 nan 8.190 nan 0.000 0.452 207 R N 0.560 121.017 120.500 -0.072 0.000 2.096 207 R HA -0.135 4.203 4.340 -0.002 0.000 0.235 207 R C 1.788 178.037 176.300 -0.086 0.000 1.127 207 R CA 1.479 57.541 56.100 -0.062 0.000 0.968 207 R CB -0.035 30.230 30.300 -0.059 0.000 0.861 207 R HN 0.413 nan 8.270 nan 0.000 0.440 208 K N -0.350 119.990 120.400 -0.101 0.000 2.397 208 K HA 0.047 4.365 4.320 -0.002 0.000 0.202 208 K C -0.551 175.824 176.600 -0.375 0.000 1.022 208 K CA -0.428 55.752 56.287 -0.178 0.000 1.141 208 K CB 0.276 32.743 32.500 -0.054 0.000 0.857 208 K HN 0.012 nan 8.250 nan 0.000 0.514 209 F N 2.691 122.368 119.950 -0.455 0.000 2.472 209 F HA 0.060 4.586 4.527 -0.002 0.000 0.364 209 F C 0.015 175.494 175.800 -0.535 0.000 1.090 209 F CA 0.106 57.901 58.000 -0.341 0.000 1.188 209 F CB 0.319 39.220 39.000 -0.165 0.000 1.105 209 F HN 0.124 nan 8.300 nan 0.000 0.536 210 H N 4.942 123.811 119.070 -0.336 0.000 2.782 210 H HA 0.308 4.863 4.556 -0.002 0.000 0.347 210 H C -1.010 174.161 175.328 -0.262 0.000 1.038 210 H CA -0.758 55.185 56.048 -0.175 0.000 1.255 210 H CB 1.671 31.376 29.762 -0.096 0.000 1.623 210 H HN 0.291 nan 8.280 nan 0.000 0.525 211 V N 4.593 124.523 119.914 0.027 0.000 2.372 211 V HA 0.008 4.127 4.120 -0.002 0.000 0.261 211 V C 1.345 177.440 176.094 0.001 0.000 1.055 211 V CA -0.074 62.225 62.300 -0.002 0.000 0.930 211 V CB 0.706 32.591 31.823 0.103 0.000 1.031 211 V HN 0.608 nan 8.190 nan 0.000 0.479 212 V N 2.720 122.611 119.914 -0.039 0.000 2.649 212 V HA 0.064 4.182 4.120 -0.002 0.000 0.248 212 V C 0.695 176.761 176.094 -0.046 0.000 1.054 212 V CA 1.175 63.453 62.300 -0.037 0.000 1.073 212 V CB -0.079 31.717 31.823 -0.045 0.000 0.699 212 V HN 0.938 nan 8.190 nan 0.000 0.463 213 D N -0.362 119.993 120.400 -0.076 0.000 2.476 213 D HA 0.177 4.816 4.640 -0.002 0.000 0.251 213 D C 0.994 177.202 176.300 -0.153 0.000 1.291 213 D CA 0.282 54.229 54.000 -0.088 0.000 0.939 213 D CB 1.648 42.398 40.800 -0.084 0.000 1.221 213 D HN 0.205 nan 8.370 nan 0.000 0.567 214 T N -0.285 114.185 114.554 -0.139 0.000 3.113 214 T HA -0.097 4.252 4.350 -0.002 0.000 0.263 214 T C 1.598 176.207 174.700 -0.151 0.000 1.143 214 T CA 0.867 62.815 62.100 -0.254 0.000 1.090 214 T CB -0.268 68.378 68.868 -0.370 0.000 0.922 214 T HN 0.244 nan 8.240 nan 0.000 0.521 215 S N 0.840 116.483 115.700 -0.096 0.000 2.603 215 S HA 0.061 4.530 4.470 -0.002 0.000 0.229 215 S C 1.728 176.249 174.600 -0.132 0.000 0.972 215 S CA 0.248 58.419 58.200 -0.050 0.000 0.935 215 S CB -0.634 62.549 63.200 -0.028 0.000 0.769 215 S HN 0.429 nan 8.310 nan 0.000 0.536 216 L N 0.514 121.547 121.223 -0.316 0.000 2.093 216 L HA 0.304 4.643 4.340 -0.002 0.000 0.208 216 L C 0.302 176.868 176.870 -0.507 0.000 1.085 216 L CA 1.184 55.729 54.840 -0.493 0.000 0.755 216 L CB -0.509 41.057 42.059 -0.821 0.000 0.904 216 L HN 0.314 nan 8.230 nan 0.000 0.435 217 F N -0.306 119.578 119.950 -0.110 0.000 2.370 217 F HA 0.533 5.060 4.527 -0.001 0.000 0.324 217 F C 0.989 176.823 175.800 0.058 0.000 1.116 217 F CA -0.541 57.448 58.000 -0.018 0.000 1.123 217 F CB 0.214 39.234 39.000 0.033 0.000 1.238 217 F HN -0.028 nan 8.300 nan 0.000 0.536 218 A N 0.000 122.987 122.820 0.278 0.000 2.254 218 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 218 A CA 0.000 52.144 52.037 0.178 0.000 0.836 218 A CB 0.000 19.072 19.000 0.120 0.000 0.831 218 A HN 0.000 nan 8.150 nan 0.000 0.486