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 3i4f_1_A DATA FIRST_RESID 37 DATA SEQUENCE FVRHALITAG TKGLGKQVTE KLLAKGYSVT VTYHSDTTAM ETMKETYKDV DATA SEQUENCE EERLQFVQAD VTKKEDLHKI VEEAMSHFGK IDFLINNAGP YVFERKKLVD DATA SEQUENCE YEEDEWNEMI QGNLTAVFHL LKLVVPVMRK QNFGRIINYG FQGADSAPGW DATA SEQUENCE IYRSAFAAAK VGLVSLTKTV AYEEAEYGIT ANMVCPGDII GEMKEATIQE DATA SEQUENCE ARQLXXXXXX XXRSGTGEDI ARTISFLCED DSDMITGTII EVTGAVDVIH 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 37 F HA 0.000 nan 4.527 nan 0.000 0.279 37 F C 0.000 175.788 175.800 -0.020 0.000 0.967 37 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 37 F CB 0.000 38.991 39.000 -0.016 0.000 1.145 38 V N 1.870 121.785 119.914 0.001 0.000 2.581 38 V HA 0.727 4.852 4.120 0.007 0.000 0.303 38 V C -0.023 176.064 176.094 -0.012 0.000 1.041 38 V CA -1.071 61.242 62.300 0.022 0.000 0.907 38 V CB 1.870 33.731 31.823 0.063 0.000 0.994 38 V HN 0.485 nan 8.190 nan 0.000 0.442 39 R N 3.541 124.034 120.500 -0.012 0.000 2.449 39 R HA 0.200 4.544 4.340 0.007 0.000 0.296 39 R C -0.561 175.587 176.300 -0.254 0.000 1.047 39 R CA -0.069 55.873 56.100 -0.264 0.000 1.018 39 R CB 0.016 30.048 30.300 -0.447 0.000 0.962 39 R HN 0.778 nan 8.270 nan 0.000 0.428 40 H N 0.476 119.266 119.070 -0.465 0.000 2.457 40 H HA 0.539 5.099 4.556 0.007 0.000 0.335 40 H C -0.994 174.073 175.328 -0.435 0.000 1.115 40 H CA -0.379 55.424 56.048 -0.409 0.000 1.219 40 H CB 1.451 31.014 29.762 -0.331 0.000 1.471 40 H HN 0.724 nan 8.280 nan 0.000 0.491 41 A N 4.246 126.550 122.820 -0.859 0.000 2.355 41 A HA 0.543 4.868 4.320 0.007 0.000 0.324 41 A C -1.616 175.626 177.584 -0.571 0.000 1.117 41 A CA -0.755 50.998 52.037 -0.474 0.000 0.785 41 A CB 1.002 19.921 19.000 -0.134 0.000 1.254 41 A HN 0.597 nan 8.150 nan 0.000 0.453 42 L N 2.942 124.022 121.223 -0.238 0.000 2.316 42 L HA 0.705 5.050 4.340 0.007 0.000 0.280 42 L C -0.925 175.899 176.870 -0.077 0.000 1.006 42 L CA -0.456 54.303 54.840 -0.136 0.000 0.836 42 L CB 0.844 42.875 42.059 -0.047 0.000 1.221 42 L HN 0.627 nan 8.230 nan 0.000 0.418 43 I N 4.734 125.258 120.570 -0.076 0.000 2.410 43 I HA 0.443 4.618 4.170 0.007 0.000 0.286 43 I C -0.167 175.935 176.117 -0.025 0.000 1.009 43 I CA -0.211 61.063 61.300 -0.043 0.000 1.111 43 I CB 1.689 39.669 38.000 -0.033 0.000 1.262 43 I HN 0.816 nan 8.210 nan 0.000 0.443 44 T N 4.214 118.749 114.554 -0.033 0.000 2.851 44 T HA 0.542 4.896 4.350 0.007 0.000 0.298 44 T C 0.771 175.468 174.700 -0.005 0.000 0.977 44 T CA 0.087 62.176 62.100 -0.019 0.000 1.126 44 T CB 1.318 70.163 68.868 -0.038 0.000 0.916 44 T HN 1.584 nan 8.240 nan 0.000 0.529 45 A N 2.053 124.903 122.820 0.049 0.000 2.846 45 A HA -0.070 4.254 4.320 0.007 0.000 0.287 45 A C 1.469 179.108 177.584 0.091 0.000 1.469 45 A CA 0.565 52.655 52.037 0.088 0.000 0.757 45 A CB -2.025 17.014 19.000 0.066 0.000 1.033 45 A HN 1.696 nan 8.150 nan 0.000 0.516 46 G N -0.796 108.063 108.800 0.098 0.000 3.088 46 G HA2 0.290 4.255 3.960 0.007 0.000 0.212 46 G HA3 0.290 4.255 3.960 0.007 0.000 0.212 46 G C 1.097 176.068 174.900 0.119 0.000 1.173 46 G CA 1.582 46.730 45.100 0.081 0.000 0.779 46 G HN 1.618 nan 8.290 nan 0.000 0.540 47 T N -3.527 111.126 114.554 0.165 0.000 3.054 47 T HA 0.392 4.746 4.350 0.007 0.000 0.255 47 T C 0.634 175.410 174.700 0.126 0.000 1.035 47 T CA -0.171 62.033 62.100 0.174 0.000 0.941 47 T CB 0.534 69.523 68.868 0.201 0.000 1.026 47 T HN 0.081 nan 8.240 nan 0.000 0.533 48 K N -0.197 120.273 120.400 0.117 0.000 2.480 48 K HA 0.565 4.890 4.320 0.007 0.000 0.258 48 K C 0.784 177.442 176.600 0.096 0.000 0.990 48 K CA -0.382 55.964 56.287 0.098 0.000 0.857 48 K CB 1.990 34.547 32.500 0.095 0.000 1.384 48 K HN 0.185 nan 8.250 nan 0.000 0.446 49 G N 1.422 110.274 108.800 0.087 0.000 2.627 49 G HA2 -0.352 3.613 3.960 0.007 0.000 0.312 49 G HA3 -0.352 3.613 3.960 0.007 0.000 0.312 49 G C 0.677 175.638 174.900 0.101 0.000 1.299 49 G CA 0.508 45.662 45.100 0.090 0.000 0.989 49 G HN 0.432 nan 8.290 nan 0.000 0.547 50 L N 1.919 123.216 121.223 0.124 0.000 2.013 50 L HA 0.007 4.352 4.340 0.007 0.000 0.212 50 L C 3.412 180.372 176.870 0.150 0.000 1.073 50 L CA 3.127 58.057 54.840 0.150 0.000 0.753 50 L CB -1.463 40.738 42.059 0.237 0.000 0.890 50 L HN 0.955 nan 8.230 nan 0.000 0.432 51 G N -1.197 107.691 108.800 0.147 0.000 2.507 51 G HA2 -0.377 3.587 3.960 0.007 0.000 0.221 51 G HA3 -0.377 3.587 3.960 0.007 0.000 0.221 51 G C 1.788 176.744 174.900 0.093 0.000 1.119 51 G CA 1.147 46.315 45.100 0.113 0.000 0.751 51 G HN 0.402 nan 8.290 nan 0.000 0.574 52 K N -0.498 119.960 120.400 0.097 0.000 2.026 52 K HA -0.119 4.205 4.320 0.007 0.000 0.208 52 K C 2.625 179.277 176.600 0.087 0.000 1.048 52 K CA 1.298 57.642 56.287 0.095 0.000 0.929 52 K CB -0.100 32.460 32.500 0.100 0.000 0.713 52 K HN 0.167 nan 8.250 nan 0.000 0.439 53 Q N 0.231 120.082 119.800 0.085 0.000 2.119 53 Q HA -0.090 4.254 4.340 0.007 0.000 0.201 53 Q C 2.204 178.244 176.000 0.066 0.000 0.972 53 Q CA 1.021 56.869 55.803 0.076 0.000 0.847 53 Q CB -0.124 28.654 28.738 0.067 0.000 0.903 53 Q HN 0.196 nan 8.270 nan 0.000 0.433 54 V N 0.650 120.608 119.914 0.073 0.000 2.261 54 V HA -0.236 3.888 4.120 0.007 0.000 0.246 54 V C 2.274 178.390 176.094 0.037 0.000 1.047 54 V CA 2.176 64.515 62.300 0.065 0.000 1.015 54 V CB -1.149 30.733 31.823 0.099 0.000 0.642 54 V HN 0.346 nan 8.190 nan 0.000 0.446 55 T N -0.225 114.340 114.554 0.018 0.000 2.699 55 T HA -0.259 4.096 4.350 0.007 0.000 0.268 55 T C 1.805 176.466 174.700 -0.064 0.000 1.036 55 T CA 1.927 64.000 62.100 -0.044 0.000 1.147 55 T CB -0.317 68.507 68.868 -0.073 0.000 0.862 55 T HN 0.590 nan 8.240 nan 0.000 0.446 56 E N 0.387 120.586 120.200 -0.000 0.000 2.110 56 E HA -0.123 4.232 4.350 0.007 0.000 0.193 56 E C 2.278 178.910 176.600 0.054 0.000 0.988 56 E CA 0.886 57.317 56.400 0.052 0.000 0.804 56 E CB -0.056 29.736 29.700 0.153 0.000 0.745 56 E HN 0.228 nan 8.360 nan 0.000 0.458 57 K N 0.986 121.415 120.400 0.048 0.000 2.025 57 K HA -0.097 4.228 4.320 0.007 0.000 0.207 57 K C 1.885 178.515 176.600 0.051 0.000 1.049 57 K CA 1.035 57.350 56.287 0.048 0.000 0.933 57 K CB -0.182 32.347 32.500 0.049 0.000 0.714 57 K HN 0.043 nan 8.250 nan 0.000 0.438 58 L N 0.254 121.525 121.223 0.080 0.000 2.093 58 L HA -0.134 4.210 4.340 0.007 0.000 0.208 58 L C 2.277 179.208 176.870 0.103 0.000 1.085 58 L CA 0.867 55.829 54.840 0.205 0.000 0.755 58 L CB -0.424 41.767 42.059 0.221 0.000 0.904 58 L HN 0.154 nan 8.230 nan 0.000 0.435 59 L N -0.200 121.021 121.223 -0.004 0.000 2.046 59 L HA -0.186 4.159 4.340 0.007 0.000 0.208 59 L C 2.901 179.765 176.870 -0.009 0.000 1.077 59 L CA 1.189 56.000 54.840 -0.049 0.000 0.747 59 L CB -0.678 41.268 42.059 -0.190 0.000 0.896 59 L HN 0.247 nan 8.230 nan 0.000 0.432 60 A N -0.491 122.338 122.820 0.016 0.000 1.972 60 A HA -0.193 4.131 4.320 0.007 0.000 0.219 60 A C 2.210 179.755 177.584 -0.065 0.000 1.169 60 A CA 1.393 53.437 52.037 0.013 0.000 0.635 60 A CB -0.310 18.713 19.000 0.038 0.000 0.810 60 A HN 0.259 nan 8.150 nan 0.000 0.446 61 K N -1.438 118.876 120.400 -0.143 0.000 2.525 61 K HA 0.112 4.436 4.320 0.007 0.000 0.192 61 K C 1.048 177.364 176.600 -0.473 0.000 1.029 61 K CA 0.596 56.693 56.287 -0.317 0.000 1.029 61 K CB -0.140 32.108 32.500 -0.420 0.000 0.814 61 K HN 0.702 nan 8.250 nan 0.000 0.503 62 G N 0.615 109.241 108.800 -0.289 0.000 2.176 62 G HA2 -0.238 3.726 3.960 0.007 0.000 0.232 62 G HA3 -0.238 3.726 3.960 0.007 0.000 0.232 62 G C -0.225 174.609 174.900 -0.111 0.000 0.986 62 G CA -0.278 44.707 45.100 -0.191 0.000 0.643 62 G HN 0.151 nan 8.290 nan 0.000 0.522 63 Y N 2.111 122.417 120.300 0.010 0.000 2.326 63 Y HA 0.526 5.083 4.550 0.012 0.000 0.333 63 Y C 1.323 177.177 175.900 -0.077 0.000 1.240 63 Y CA -0.778 57.318 58.100 -0.006 0.000 1.365 63 Y CB 0.936 39.429 38.460 0.055 0.000 1.289 63 Y HN 0.388 nan 8.280 nan 0.000 0.548 64 S N 1.032 116.770 115.700 0.064 0.000 2.586 64 S HA 0.779 5.253 4.470 0.007 0.000 0.274 64 S C -0.847 173.549 174.600 -0.341 0.000 1.281 64 S CA -0.704 57.413 58.200 -0.138 0.000 1.035 64 S CB 1.072 64.111 63.200 -0.268 0.000 0.962 64 S HN 0.381 nan 8.310 nan 0.000 0.512 65 V N 1.650 121.311 119.914 -0.421 0.000 2.686 65 V HA 0.486 4.610 4.120 0.007 0.000 0.306 65 V C -0.283 175.604 176.094 -0.345 0.000 1.065 65 V CA -0.765 61.230 62.300 -0.509 0.000 0.894 65 V CB 1.947 33.581 31.823 -0.314 0.000 1.004 65 V HN 1.004 nan 8.190 nan 0.000 0.424 66 T N 4.148 118.510 114.554 -0.319 0.000 2.743 66 T HA 0.568 4.922 4.350 0.007 0.000 0.292 66 T C -0.190 174.442 174.700 -0.113 0.000 0.972 66 T CA -0.346 61.721 62.100 -0.056 0.000 0.967 66 T CB 1.274 70.248 68.868 0.177 0.000 0.926 66 T HN 0.853 nan 8.240 nan 0.000 0.459 67 V N 1.982 121.817 119.914 -0.131 0.000 2.581 67 V HA 0.912 5.036 4.120 0.007 0.000 0.303 67 V C 0.184 176.343 176.094 0.108 0.000 1.041 67 V CA -0.839 61.430 62.300 -0.053 0.000 0.907 67 V CB 1.478 33.229 31.823 -0.120 0.000 0.994 67 V HN 0.890 nan 8.190 nan 0.000 0.442 68 T N 2.905 117.533 114.554 0.124 0.000 2.929 68 T HA 0.781 5.136 4.350 0.007 0.000 0.284 68 T C -0.742 174.120 174.700 0.271 0.000 1.014 68 T CA -0.417 61.770 62.100 0.146 0.000 1.051 68 T CB 1.396 70.285 68.868 0.036 0.000 1.028 68 T HN 1.507 nan 8.240 nan 0.000 0.485 69 Y N 0.394 120.768 120.300 0.123 0.000 2.470 69 Y HA 0.575 5.130 4.550 0.007 0.000 0.341 69 Y C 0.594 176.577 175.900 0.139 0.000 1.021 69 Y CA -1.261 56.922 58.100 0.138 0.000 1.025 69 Y CB 0.847 39.398 38.460 0.151 0.000 1.266 69 Y HN 0.747 nan 8.280 nan 0.000 0.448 70 H N 1.774 120.890 119.070 0.076 0.000 2.576 70 H HA -0.035 4.525 4.556 0.007 0.000 0.311 70 H C 1.435 176.798 175.328 0.058 0.000 1.037 70 H CA 2.408 58.462 56.048 0.010 0.000 1.272 70 H CB 0.083 29.873 29.762 0.048 0.000 1.497 70 H HN 0.734 nan 8.280 nan 0.000 0.642 71 S N -0.462 115.437 115.700 0.332 0.000 2.510 71 S HA -0.028 4.447 4.470 0.007 0.000 0.230 71 S C 0.343 175.069 174.600 0.210 0.000 1.066 71 S CA 0.182 58.502 58.200 0.200 0.000 0.941 71 S CB -0.364 62.826 63.200 -0.016 0.000 0.829 71 S HN 0.431 nan 8.310 nan 0.000 0.530 72 D N 2.395 122.899 120.400 0.173 0.000 2.422 72 D HA 0.052 4.696 4.640 0.007 0.000 0.263 72 D C 1.477 177.816 176.300 0.066 0.000 1.334 72 D CA 0.502 54.562 54.000 0.101 0.000 1.105 72 D CB 0.702 41.543 40.800 0.069 0.000 1.107 72 D HN 0.540 nan 8.370 nan 0.000 0.522 73 T N -0.390 114.192 114.554 0.048 0.000 2.788 73 T HA -0.183 4.171 4.350 0.007 0.000 0.268 73 T C 1.825 176.429 174.700 -0.159 0.000 1.044 73 T CA 1.437 63.490 62.100 -0.079 0.000 1.139 73 T CB -0.377 68.488 68.868 -0.005 0.000 0.867 73 T HN 0.240 nan 8.240 nan 0.000 0.454 74 T N 2.188 116.692 114.554 -0.083 0.000 2.720 74 T HA 0.006 4.360 4.350 0.007 0.000 0.268 74 T C 2.440 177.079 174.700 -0.103 0.000 1.037 74 T CA 1.404 63.454 62.100 -0.083 0.000 1.144 74 T CB -0.887 67.956 68.868 -0.042 0.000 0.864 74 T HN 0.647 nan 8.240 nan 0.000 0.444 75 A N 2.289 125.057 122.820 -0.086 0.000 1.865 75 A HA -0.141 4.184 4.320 0.007 0.000 0.217 75 A C 2.331 179.829 177.584 -0.144 0.000 1.191 75 A CA 2.347 54.345 52.037 -0.065 0.000 0.623 75 A CB -0.752 18.245 19.000 -0.005 0.000 0.826 75 A HN 0.634 nan 8.150 nan 0.000 0.444 76 M N -0.922 118.489 119.600 -0.314 0.000 2.374 76 M HA -0.019 4.466 4.480 0.007 0.000 0.264 76 M C 1.229 177.102 176.300 -0.712 0.000 1.067 76 M CA 2.014 56.925 55.300 -0.648 0.000 1.103 76 M CB -0.481 31.454 32.600 -1.108 0.000 1.402 76 M HN 0.281 nan 8.290 nan 0.000 0.444 77 E N 0.893 120.840 120.200 -0.422 0.000 2.072 77 E HA -0.097 4.257 4.350 0.007 0.000 0.190 77 E C 2.213 178.708 176.600 -0.175 0.000 0.982 77 E CA 2.033 58.258 56.400 -0.291 0.000 0.803 77 E CB -0.609 28.977 29.700 -0.189 0.000 0.755 77 E HN 0.848 nan 8.360 nan 0.000 0.453 78 T N -1.273 113.210 114.554 -0.118 0.000 3.055 78 T HA 0.020 4.374 4.350 0.007 0.000 0.265 78 T C 1.875 176.586 174.700 0.018 0.000 1.111 78 T CA 0.605 62.679 62.100 -0.044 0.000 1.118 78 T CB 0.001 68.854 68.868 -0.025 0.000 0.909 78 T HN 0.007 nan 8.240 nan 0.000 0.501 79 M N -0.090 119.533 119.600 0.038 0.000 2.388 79 M HA 0.159 4.643 4.480 0.007 0.000 0.265 79 M C 2.171 178.678 176.300 0.345 0.000 1.088 79 M CA 0.791 56.247 55.300 0.259 0.000 1.134 79 M CB -0.017 32.796 32.600 0.354 0.000 1.384 79 M HN -0.030 nan 8.290 nan 0.000 0.447 80 K N 0.557 120.975 120.400 0.031 0.000 1.991 80 K HA -0.226 4.098 4.320 0.007 0.000 0.212 80 K C 1.882 178.559 176.600 0.129 0.000 1.049 80 K CA 1.858 58.187 56.287 0.070 0.000 0.932 80 K CB -0.370 32.028 32.500 -0.170 0.000 0.717 80 K HN 0.305 nan 8.250 nan 0.000 0.441 81 E N 0.348 120.575 120.200 0.045 0.000 2.072 81 E HA -0.081 4.273 4.350 0.007 0.000 0.190 81 E C 1.821 178.429 176.600 0.012 0.000 0.982 81 E CA 1.616 58.031 56.400 0.025 0.000 0.803 81 E CB -0.378 29.317 29.700 -0.009 0.000 0.755 81 E HN 0.188 nan 8.360 nan 0.000 0.453 82 T N -0.292 114.257 114.554 -0.008 0.000 2.685 82 T HA -0.213 4.141 4.350 0.007 0.000 0.268 82 T C 0.731 175.255 174.700 -0.293 0.000 1.034 82 T CA 1.809 63.806 62.100 -0.173 0.000 1.149 82 T CB -0.417 68.315 68.868 -0.227 0.000 0.860 82 T HN 0.255 nan 8.240 nan 0.000 0.449 83 Y N 0.416 120.763 120.300 0.077 0.000 2.658 83 Y HA 0.295 4.848 4.550 0.005 0.000 0.276 83 Y C 1.920 177.868 175.900 0.081 0.000 1.167 83 Y CA -0.697 57.451 58.100 0.080 0.000 1.230 83 Y CB 0.018 38.537 38.460 0.099 0.000 1.144 83 Y HN -0.073 nan 8.280 nan 0.000 0.529 84 K N 0.811 121.301 120.400 0.150 0.000 2.074 84 K HA -0.264 4.061 4.320 0.007 0.000 0.209 84 K C 1.844 178.505 176.600 0.102 0.000 1.048 84 K CA 2.180 58.535 56.287 0.115 0.000 0.926 84 K CB -1.012 31.527 32.500 0.065 0.000 0.713 84 K HN 0.700 nan 8.250 nan 0.000 0.444 85 D N -0.449 120.000 120.400 0.083 0.000 2.123 85 D HA -0.115 4.530 4.640 0.007 0.000 0.196 85 D C 1.598 177.957 176.300 0.098 0.000 0.992 85 D CA 1.838 55.882 54.000 0.072 0.000 0.833 85 D CB -0.628 40.200 40.800 0.047 0.000 0.954 85 D HN 0.605 nan 8.370 nan 0.000 0.455 86 V N -3.769 116.232 119.914 0.144 0.000 3.110 86 V HA 0.642 4.767 4.120 0.007 0.000 0.368 86 V C 1.937 178.118 176.094 0.144 0.000 1.332 86 V CA 0.988 63.376 62.300 0.145 0.000 1.287 86 V CB -0.742 31.184 31.823 0.173 0.000 1.277 86 V HN 0.493 nan 8.190 nan 0.000 0.502 87 E N 1.108 121.391 120.200 0.140 0.000 2.114 87 E HA -0.313 4.041 4.350 0.007 0.000 0.199 87 E C 2.047 178.726 176.600 0.133 0.000 1.008 87 E CA 2.615 59.097 56.400 0.138 0.000 0.810 87 E CB -1.012 28.758 29.700 0.117 0.000 0.739 87 E HN 1.067 nan 8.360 nan 0.000 0.456 88 E N 0.677 120.954 120.200 0.127 0.000 2.160 88 E HA -0.171 4.183 4.350 0.007 0.000 0.195 88 E C 2.155 178.907 176.600 0.253 0.000 0.991 88 E CA 1.299 57.790 56.400 0.152 0.000 0.810 88 E CB -0.526 29.246 29.700 0.120 0.000 0.742 88 E HN 0.621 nan 8.360 nan 0.000 0.466 89 R N -1.673 118.939 120.500 0.186 0.000 2.299 89 R HA 0.264 4.609 4.340 0.007 0.000 0.197 89 R C -0.079 176.238 176.300 0.028 0.000 0.971 89 R CA 0.018 56.200 56.100 0.138 0.000 1.030 89 R CB -0.035 30.302 30.300 0.062 0.000 0.932 89 R HN 0.385 nan 8.270 nan 0.000 0.477 90 L N 0.223 121.487 121.223 0.069 0.000 2.401 90 L HA 0.338 4.683 4.340 0.007 0.000 0.266 90 L C -1.450 175.386 176.870 -0.058 0.000 0.991 90 L CA -0.470 54.313 54.840 -0.095 0.000 0.818 90 L CB 2.137 44.089 42.059 -0.179 0.000 1.321 90 L HN -0.149 nan 8.230 nan 0.000 0.413 91 Q N 3.891 123.570 119.800 -0.201 0.000 2.263 91 Q HA 0.395 4.739 4.340 0.007 0.000 0.262 91 Q C -2.027 173.841 176.000 -0.220 0.000 0.984 91 Q CA -0.461 55.287 55.803 -0.093 0.000 0.813 91 Q CB 1.332 30.146 28.738 0.127 0.000 1.299 91 Q HN 0.617 nan 8.270 nan 0.000 0.428 92 F N 2.378 122.392 119.950 0.106 0.000 2.404 92 F HA 0.506 5.038 4.527 0.008 0.000 0.345 92 F C -0.002 175.951 175.800 0.255 0.000 1.110 92 F CA -0.558 57.558 58.000 0.194 0.000 1.130 92 F CB 1.522 40.608 39.000 0.143 0.000 1.129 92 F HN 0.173 nan 8.300 nan 0.000 0.500 93 V N 3.504 123.658 119.914 0.400 0.000 2.525 93 V HA 0.253 4.378 4.120 0.007 0.000 0.299 93 V C -0.352 175.671 176.094 -0.118 0.000 1.034 93 V CA -1.014 61.388 62.300 0.170 0.000 0.863 93 V CB 1.512 33.388 31.823 0.089 0.000 0.999 93 V HN 0.613 nan 8.190 nan 0.000 0.423 94 Q N 3.022 122.572 119.800 -0.417 0.000 2.313 94 Q HA 0.613 4.958 4.340 0.007 0.000 0.266 94 Q C -0.394 175.380 176.000 -0.375 0.000 0.989 94 Q CA 0.174 55.485 55.803 -0.820 0.000 0.890 94 Q CB 1.486 29.843 28.738 -0.636 0.000 1.200 94 Q HN 1.006 nan 8.270 nan 0.000 0.396 95 A N 4.102 126.709 122.820 -0.354 0.000 2.532 95 A HA 0.232 4.557 4.320 0.007 0.000 0.296 95 A C -1.449 175.930 177.584 -0.341 0.000 1.058 95 A CA -0.793 51.095 52.037 -0.247 0.000 0.729 95 A CB 1.234 20.146 19.000 -0.147 0.000 1.285 95 A HN 0.656 nan 8.150 nan 0.000 0.396 96 D N 2.685 122.848 120.400 -0.395 0.000 2.365 96 D HA 0.268 4.913 4.640 0.007 0.000 0.237 96 D C 1.279 177.458 176.300 -0.201 0.000 1.190 96 D CA 0.204 53.904 54.000 -0.500 0.000 0.867 96 D CB 1.271 41.800 40.800 -0.451 0.000 1.050 96 D HN 0.737 nan 8.370 nan 0.000 0.491 97 V N 2.089 121.928 119.914 -0.125 0.000 3.592 97 V HA -0.012 4.113 4.120 0.007 0.000 0.272 97 V C 1.553 177.650 176.094 0.005 0.000 1.228 97 V CA 1.349 63.624 62.300 -0.041 0.000 1.173 97 V CB -1.152 30.660 31.823 -0.019 0.000 0.873 97 V HN 0.622 nan 8.190 nan 0.000 0.476 98 T N -3.265 111.292 114.554 0.006 0.000 3.060 98 T HA 0.266 4.620 4.350 0.007 0.000 0.249 98 T C 0.572 175.300 174.700 0.048 0.000 1.079 98 T CA -0.120 62.008 62.100 0.047 0.000 1.013 98 T CB -0.042 68.859 68.868 0.056 0.000 0.975 98 T HN 0.394 nan 8.240 nan 0.000 0.518 99 K N 1.615 122.017 120.400 0.003 0.000 2.213 99 K HA 0.435 4.759 4.320 0.007 0.000 0.270 99 K C 0.988 177.565 176.600 -0.039 0.000 1.002 99 K CA -0.589 55.688 56.287 -0.018 0.000 0.868 99 K CB 1.662 34.135 32.500 -0.046 0.000 1.093 99 K HN -0.056 nan 8.250 nan 0.000 0.454 100 K N 1.709 122.052 120.400 -0.094 0.000 2.044 100 K HA -0.238 4.086 4.320 0.007 0.000 0.210 100 K C 0.636 177.178 176.600 -0.097 0.000 1.049 100 K CA 1.874 58.042 56.287 -0.198 0.000 0.927 100 K CB 0.289 32.556 32.500 -0.387 0.000 0.713 100 K HN 0.496 nan 8.250 nan 0.000 0.443 101 E N 0.889 120.994 120.200 -0.158 0.000 2.077 101 E HA -0.171 4.184 4.350 0.007 0.000 0.193 101 E C 1.623 178.192 176.600 -0.051 0.000 0.989 101 E CA 1.563 57.865 56.400 -0.164 0.000 0.800 101 E CB -0.171 29.444 29.700 -0.141 0.000 0.746 101 E HN 0.324 nan 8.360 nan 0.000 0.452 102 D N -0.359 120.015 120.400 -0.045 0.000 2.178 102 D HA -0.061 4.583 4.640 0.007 0.000 0.202 102 D C 1.789 178.086 176.300 -0.005 0.000 0.974 102 D CA 0.514 54.491 54.000 -0.039 0.000 0.841 102 D CB -0.044 40.706 40.800 -0.083 0.000 0.953 102 D HN 0.144 nan 8.370 nan 0.000 0.478 103 L N -0.138 121.100 121.223 0.025 0.000 2.056 103 L HA -0.179 4.165 4.340 0.007 0.000 0.207 103 L C 2.164 179.049 176.870 0.026 0.000 1.078 103 L CA 1.112 55.967 54.840 0.025 0.000 0.749 103 L CB -0.429 41.646 42.059 0.025 0.000 0.901 103 L HN 0.127 nan 8.230 nan 0.000 0.433 104 H N -0.334 118.689 119.070 -0.079 0.000 2.387 104 H HA -0.184 4.377 4.556 0.008 0.000 0.299 104 H C 2.237 177.539 175.328 -0.043 0.000 1.090 104 H CA 1.461 57.470 56.048 -0.065 0.000 1.332 104 H CB -0.037 29.681 29.762 -0.074 0.000 1.386 104 H HN 0.197 nan 8.280 nan 0.000 0.516 105 K N 0.896 121.346 120.400 0.084 0.000 2.062 105 K HA -0.082 4.242 4.320 0.007 0.000 0.205 105 K C 2.120 178.739 176.600 0.031 0.000 1.051 105 K CA 1.347 57.658 56.287 0.041 0.000 0.941 105 K CB -0.075 32.434 32.500 0.014 0.000 0.719 105 K HN 0.437 nan 8.250 nan 0.000 0.440 106 I N -1.539 119.043 120.570 0.019 0.000 2.226 106 I HA -0.189 3.986 4.170 0.007 0.000 0.245 106 I C 1.830 177.968 176.117 0.036 0.000 1.100 106 I CA 1.114 62.430 61.300 0.027 0.000 1.374 106 I CB -0.505 37.501 38.000 0.010 0.000 1.057 106 I HN -0.122 nan 8.210 nan 0.000 0.413 107 V N 1.604 121.522 119.914 0.006 0.000 2.295 107 V HA -0.268 3.857 4.120 0.007 0.000 0.246 107 V C 2.769 178.870 176.094 0.012 0.000 1.049 107 V CA 2.420 64.716 62.300 -0.005 0.000 1.024 107 V CB -0.932 30.851 31.823 -0.067 0.000 0.648 107 V HN 0.535 nan 8.190 nan 0.000 0.447 108 E N -0.272 119.934 120.200 0.010 0.000 2.153 108 E HA -0.241 4.113 4.350 0.007 0.000 0.194 108 E C 2.201 178.823 176.600 0.037 0.000 0.988 108 E CA 1.327 57.737 56.400 0.016 0.000 0.811 108 E CB 0.032 29.745 29.700 0.022 0.000 0.746 108 E HN 0.669 nan 8.360 nan 0.000 0.466 109 E N -0.297 119.943 120.200 0.067 0.000 2.112 109 E HA -0.099 4.255 4.350 0.007 0.000 0.190 109 E C 2.010 178.712 176.600 0.170 0.000 0.979 109 E CA 0.612 57.084 56.400 0.121 0.000 0.814 109 E CB 0.011 29.787 29.700 0.128 0.000 0.762 109 E HN 0.267 nan 8.360 nan 0.000 0.460 110 A N 1.572 124.487 122.820 0.159 0.000 1.877 110 A HA -0.183 4.141 4.320 0.007 0.000 0.216 110 A C 2.164 179.819 177.584 0.119 0.000 1.186 110 A CA 1.298 53.461 52.037 0.210 0.000 0.620 110 A CB -0.336 18.805 19.000 0.235 0.000 0.822 110 A HN 0.118 nan 8.150 nan 0.000 0.443 111 M N -0.222 119.414 119.600 0.060 0.000 2.213 111 M HA -0.083 4.402 4.480 0.007 0.000 0.263 111 M C 2.361 178.643 176.300 -0.031 0.000 1.062 111 M CA 1.475 56.780 55.300 0.009 0.000 1.105 111 M CB -1.622 30.974 32.600 -0.006 0.000 1.385 111 M HN 0.428 nan 8.290 nan 0.000 0.417 112 S N -0.613 115.068 115.700 -0.032 0.000 2.343 112 S HA -0.142 4.333 4.470 0.007 0.000 0.219 112 S C 1.855 176.300 174.600 -0.260 0.000 1.033 112 S CA 1.044 59.167 58.200 -0.127 0.000 1.014 112 S CB -0.252 62.881 63.200 -0.111 0.000 0.915 112 S HN 0.483 nan 8.310 nan 0.000 0.435 113 H N -1.568 117.363 119.070 -0.231 0.000 2.415 113 H HA 0.097 4.657 4.556 0.007 0.000 0.297 113 H C 1.133 175.967 175.328 -0.824 0.000 1.048 113 H CA 1.132 56.853 56.048 -0.545 0.000 1.365 113 H CB 0.046 29.407 29.762 -0.667 0.000 1.421 113 H HN 0.422 nan 8.280 nan 0.000 0.533 114 F N -1.200 118.666 119.950 -0.140 0.000 2.746 114 F HA 0.264 4.797 4.527 0.009 0.000 0.313 114 F C 1.949 177.639 175.800 -0.183 0.000 1.095 114 F CA 0.569 58.421 58.000 -0.248 0.000 1.224 114 F CB 0.699 39.321 39.000 -0.631 0.000 1.060 114 F HN 0.176 nan 8.300 nan 0.000 0.584 115 G N 1.221 110.004 108.800 -0.027 0.000 2.220 115 G HA2 -0.318 3.646 3.960 0.007 0.000 0.269 115 G HA3 -0.318 3.646 3.960 0.007 0.000 0.269 115 G C 0.281 175.172 174.900 -0.015 0.000 0.977 115 G CA 0.785 45.867 45.100 -0.031 0.000 0.634 115 G HN 0.497 nan 8.290 nan 0.000 0.539 116 K N -1.022 119.376 120.400 -0.003 0.000 2.556 116 K HA 0.770 5.094 4.320 0.007 0.000 0.274 116 K C -1.235 175.390 176.600 0.041 0.000 0.966 116 K CA -1.321 54.964 56.287 -0.003 0.000 0.865 116 K CB 1.779 34.260 32.500 -0.031 0.000 1.444 116 K HN 0.196 nan 8.250 nan 0.000 0.433 117 I N 2.104 122.686 120.570 0.021 0.000 2.448 117 I HA 0.171 4.345 4.170 0.007 0.000 0.281 117 I C -0.123 175.956 176.117 -0.064 0.000 1.027 117 I CA -0.565 60.748 61.300 0.022 0.000 1.111 117 I CB 1.682 39.700 38.000 0.031 0.000 1.236 117 I HN 0.706 nan 8.210 nan 0.000 0.452 118 D N 4.775 125.041 120.400 -0.224 0.000 2.259 118 D HA 0.104 4.748 4.640 0.007 0.000 0.216 118 D C -0.159 175.980 176.300 -0.270 0.000 0.961 118 D CA 1.426 55.218 54.000 -0.348 0.000 0.878 118 D CB 0.507 40.789 40.800 -0.862 0.000 1.009 118 D HN 0.191 nan 8.370 nan 0.000 0.490 119 F N 0.885 120.808 119.950 -0.045 0.000 2.482 119 F HA 0.410 4.941 4.527 0.007 0.000 0.331 119 F C -0.190 175.558 175.800 -0.087 0.000 1.115 119 F CA -1.232 56.724 58.000 -0.074 0.000 0.955 119 F CB 1.365 40.276 39.000 -0.149 0.000 1.136 119 F HN -0.296 nan 8.300 nan 0.000 0.452 120 L N 4.958 126.251 121.223 0.117 0.000 2.298 120 L HA 0.671 5.015 4.340 0.007 0.000 0.284 120 L C -1.089 175.808 176.870 0.044 0.000 1.013 120 L CA -0.351 54.514 54.840 0.043 0.000 0.824 120 L CB 0.761 42.828 42.059 0.013 0.000 1.221 120 L HN 0.545 nan 8.230 nan 0.000 0.418 121 I N 5.293 125.878 120.570 0.026 0.000 2.437 121 I HA 0.334 4.509 4.170 0.007 0.000 0.279 121 I C -0.048 176.052 176.117 -0.029 0.000 1.028 121 I CA -0.250 61.073 61.300 0.038 0.000 1.142 121 I CB 0.978 39.014 38.000 0.059 0.000 1.266 121 I HN 0.497 nan 8.210 nan 0.000 0.461 122 N N 4.996 123.663 118.700 -0.055 0.000 3.178 122 N HA 0.007 4.752 4.740 0.007 0.000 0.300 122 N C 0.891 176.147 175.510 -0.423 0.000 1.242 122 N CA 0.122 53.085 53.050 -0.145 0.000 1.192 122 N CB 0.148 38.591 38.487 -0.073 0.000 1.463 122 N HN 0.597 nan 8.380 nan 0.000 0.539 123 N N 0.763 119.186 118.700 -0.462 0.000 2.354 123 N HA -0.047 4.697 4.740 0.007 0.000 0.179 123 N C 0.553 175.782 175.510 -0.467 0.000 1.021 123 N CA 0.159 52.734 53.050 -0.793 0.000 0.887 123 N CB 0.272 38.581 38.487 -0.297 0.000 0.974 123 N HN 0.343 nan 8.380 nan 0.000 0.437 124 A N -0.786 121.901 122.820 -0.221 0.000 2.346 124 A HA 0.582 4.906 4.320 0.007 0.000 0.252 124 A C 0.436 177.987 177.584 -0.055 0.000 1.089 124 A CA 0.316 52.304 52.037 -0.082 0.000 0.797 124 A CB -0.032 18.957 19.000 -0.019 0.000 1.047 124 A HN 0.442 nan 8.150 nan 0.000 0.494 125 G N 1.141 109.961 108.800 0.034 0.000 1.837 125 G HA2 0.424 4.388 3.960 0.007 0.000 0.207 125 G HA3 0.424 4.388 3.960 0.007 0.000 0.207 125 G C -3.081 171.913 174.900 0.157 0.000 1.659 125 G CA -0.780 44.380 45.100 0.099 0.000 0.956 125 G HN 0.640 nan 8.290 nan 0.000 0.655 126 P HA 0.245 nan 4.420 nan 0.000 0.266 126 P C -0.991 176.409 177.300 0.166 0.000 1.186 126 P CA 0.307 63.484 63.100 0.129 0.000 0.767 126 P CB 0.329 32.086 31.700 0.095 0.000 0.820 127 Y N 1.683 121.887 120.300 -0.159 0.000 2.396 127 Y HA 0.355 4.910 4.550 0.008 0.000 0.332 127 Y C -1.019 174.593 175.900 -0.480 0.000 1.034 127 Y CA -0.971 56.849 58.100 -0.466 0.000 1.057 127 Y CB 1.519 39.493 38.460 -0.810 0.000 1.220 127 Y HN 0.041 nan 8.280 nan 0.000 0.440 128 V N 8.406 127.863 119.914 -0.762 0.000 2.372 128 V HA 0.019 4.144 4.120 0.007 0.000 0.261 128 V C 0.575 176.216 176.094 -0.754 0.000 1.055 128 V CA 0.431 62.413 62.300 -0.529 0.000 0.930 128 V CB -0.256 31.390 31.823 -0.296 0.000 1.031 128 V HN 0.875 nan 8.190 nan 0.000 0.479 129 F N 1.794 121.564 119.950 -0.299 0.000 2.234 129 F HA -0.027 4.504 4.527 0.007 0.000 0.299 129 F C 1.437 177.125 175.800 -0.187 0.000 1.087 129 F CA 0.366 58.263 58.000 -0.172 0.000 1.340 129 F CB -0.071 38.923 39.000 -0.010 0.000 1.031 129 F HN 0.497 nan 8.300 nan 0.000 0.500 130 E N 0.638 120.815 120.200 -0.039 0.000 2.414 130 E HA 0.129 4.483 4.350 0.007 0.000 0.263 130 E C -0.268 176.247 176.600 -0.141 0.000 1.000 130 E CA 0.089 56.435 56.400 -0.091 0.000 0.914 130 E CB 0.190 29.817 29.700 -0.123 0.000 0.948 130 E HN 0.106 nan 8.360 nan 0.000 0.444 131 R N 3.238 123.661 120.500 -0.129 0.000 2.196 131 R HA 0.300 4.644 4.340 0.007 0.000 0.340 131 R C -0.236 176.011 176.300 -0.087 0.000 1.043 131 R CA -0.422 55.600 56.100 -0.131 0.000 0.883 131 R CB 0.449 30.573 30.300 -0.293 0.000 1.078 131 R HN 0.503 nan 8.270 nan 0.000 0.462 132 K N 1.245 121.726 120.400 0.135 0.000 2.542 132 K HA 0.357 4.681 4.320 0.007 0.000 0.259 132 K C -1.024 175.809 176.600 0.388 0.000 0.932 132 K CA -1.112 55.298 56.287 0.206 0.000 0.820 132 K CB 1.901 34.383 32.500 -0.030 0.000 1.345 132 K HN 0.148 nan 8.250 nan 0.000 0.432 133 K N 1.853 122.456 120.400 0.338 0.000 2.380 133 K HA 0.018 4.343 4.320 0.007 0.000 0.267 133 K C 1.137 177.903 176.600 0.276 0.000 0.990 133 K CA -0.185 56.225 56.287 0.205 0.000 0.946 133 K CB 0.747 33.320 32.500 0.122 0.000 0.937 133 K HN 0.635 nan 8.250 nan 0.000 0.491 134 L N 3.050 124.377 121.223 0.173 0.000 2.043 134 L HA -0.198 4.146 4.340 0.007 0.000 0.212 134 L C 1.945 178.909 176.870 0.157 0.000 1.075 134 L CA 1.475 56.394 54.840 0.132 0.000 0.752 134 L CB -0.172 41.872 42.059 -0.024 0.000 0.891 134 L HN 0.519 nan 8.230 nan 0.000 0.432 135 V N -0.090 119.879 119.914 0.090 0.000 3.026 135 V HA -0.217 3.907 4.120 0.007 0.000 0.265 135 V C 1.289 177.435 176.094 0.088 0.000 1.121 135 V CA 2.045 64.379 62.300 0.057 0.000 1.142 135 V CB -0.639 31.201 31.823 0.028 0.000 0.730 135 V HN 0.578 nan 8.190 nan 0.000 0.503 136 D N -1.923 118.564 120.400 0.146 0.000 2.379 136 D HA 0.081 4.726 4.640 0.007 0.000 0.208 136 D C 0.127 176.487 176.300 0.101 0.000 1.065 136 D CA -0.083 53.976 54.000 0.099 0.000 0.848 136 D CB 0.141 40.982 40.800 0.068 0.000 0.949 136 D HN 0.450 nan 8.370 nan 0.000 0.509 137 Y N 2.179 122.501 120.300 0.037 0.000 2.526 137 Y HA 0.253 4.807 4.550 0.007 0.000 0.330 137 Y C 1.374 177.305 175.900 0.052 0.000 1.156 137 Y CA -0.051 58.086 58.100 0.062 0.000 1.419 137 Y CB 0.223 38.760 38.460 0.127 0.000 1.250 137 Y HN -0.082 nan 8.280 nan 0.000 0.540 138 E N 2.940 123.211 120.200 0.118 0.000 2.390 138 E HA 0.030 4.385 4.350 0.007 0.000 0.261 138 E C 1.135 177.845 176.600 0.184 0.000 1.076 138 E CA 0.076 56.539 56.400 0.105 0.000 0.905 138 E CB 0.328 30.055 29.700 0.045 0.000 0.984 138 E HN 0.877 nan 8.360 nan 0.000 0.427 139 E N 0.520 120.801 120.200 0.135 0.000 2.118 139 E HA -0.216 4.138 4.350 0.007 0.000 0.195 139 E C 1.110 177.832 176.600 0.203 0.000 0.992 139 E CA 1.604 58.099 56.400 0.158 0.000 0.804 139 E CB 0.102 29.855 29.700 0.088 0.000 0.741 139 E HN 0.739 nan 8.360 nan 0.000 0.458 140 D N 0.284 120.770 120.400 0.145 0.000 2.117 140 D HA -0.160 4.484 4.640 0.007 0.000 0.197 140 D C 1.763 178.152 176.300 0.148 0.000 0.987 140 D CA 0.998 55.073 54.000 0.125 0.000 0.829 140 D CB -0.075 40.773 40.800 0.079 0.000 0.961 140 D HN 0.332 nan 8.370 nan 0.000 0.460 141 E N 0.443 120.748 120.200 0.175 0.000 2.031 141 E HA -0.157 4.197 4.350 0.007 0.000 0.193 141 E C 2.004 178.785 176.600 0.302 0.000 0.994 141 E CA 0.615 57.140 56.400 0.209 0.000 0.800 141 E CB -0.205 29.597 29.700 0.171 0.000 0.752 141 E HN 0.396 nan 8.360 nan 0.000 0.447 142 W N 2.238 123.672 121.300 0.222 0.000 2.318 142 W HA -0.231 4.434 4.660 0.008 0.000 0.313 142 W C 1.439 177.988 176.519 0.051 0.000 1.221 142 W CA 1.499 58.899 57.345 0.092 0.000 1.266 142 W CB -0.340 29.142 29.460 0.036 0.000 1.150 142 W HN 0.085 nan 8.180 nan 0.000 0.496 143 N N 0.602 119.431 118.700 0.215 0.000 2.244 143 N HA -0.196 4.549 4.740 0.007 0.000 0.183 143 N C 1.683 177.195 175.510 0.003 0.000 1.016 143 N CA 1.665 54.777 53.050 0.103 0.000 0.866 143 N CB -0.789 37.801 38.487 0.172 0.000 0.980 143 N HN 0.457 nan 8.380 nan 0.000 0.430 144 E N 0.210 120.427 120.200 0.028 0.000 2.077 144 E HA -0.123 4.231 4.350 0.007 0.000 0.193 144 E C 1.658 178.241 176.600 -0.030 0.000 0.989 144 E CA 0.807 57.219 56.400 0.020 0.000 0.800 144 E CB 0.134 29.862 29.700 0.047 0.000 0.746 144 E HN 0.088 nan 8.360 nan 0.000 0.452 145 M N 0.624 120.168 119.600 -0.093 0.000 2.086 145 M HA -0.172 4.312 4.480 0.007 0.000 0.261 145 M C 2.291 178.452 176.300 -0.233 0.000 1.067 145 M CA 1.141 56.350 55.300 -0.151 0.000 1.116 145 M CB -0.810 31.645 32.600 -0.243 0.000 1.348 145 M HN 0.213 nan 8.290 nan 0.000 0.407 146 I N -0.340 120.010 120.570 -0.368 0.000 2.163 146 I HA -0.244 3.930 4.170 0.007 0.000 0.240 146 I C 2.491 178.526 176.117 -0.136 0.000 1.081 146 I CA 1.337 62.451 61.300 -0.310 0.000 1.353 146 I CB -1.483 36.311 38.000 -0.343 0.000 1.054 146 I HN 0.378 nan 8.210 nan 0.000 0.407 147 Q N 0.809 120.563 119.800 -0.076 0.000 2.084 147 Q HA -0.135 4.210 4.340 0.007 0.000 0.202 147 Q C 2.175 178.181 176.000 0.011 0.000 0.978 147 Q CA 1.930 57.730 55.803 -0.003 0.000 0.844 147 Q CB -0.323 28.438 28.738 0.038 0.000 0.898 147 Q HN 0.569 nan 8.270 nan 0.000 0.426 148 G N 0.156 108.957 108.800 0.002 0.000 2.464 148 G HA2 -0.145 3.819 3.960 0.007 0.000 0.217 148 G HA3 -0.145 3.819 3.960 0.007 0.000 0.217 148 G C 1.299 176.207 174.900 0.013 0.000 1.138 148 G CA 0.202 45.317 45.100 0.026 0.000 0.793 148 G HN 0.284 nan 8.290 nan 0.000 0.539 149 N N -0.742 117.946 118.700 -0.021 0.000 2.348 149 N HA 0.136 4.880 4.740 0.007 0.000 0.183 149 N C 1.366 176.842 175.510 -0.057 0.000 1.094 149 N CA 0.155 53.181 53.050 -0.039 0.000 0.885 149 N CB 0.864 39.299 38.487 -0.086 0.000 1.065 149 N HN 0.267 nan 8.380 nan 0.000 0.472 150 L N 0.063 121.249 121.223 -0.062 0.000 2.862 150 L HA 0.249 4.594 4.340 0.007 0.000 0.169 150 L C 1.908 178.765 176.870 -0.021 0.000 1.164 150 L CA 1.220 56.028 54.840 -0.054 0.000 0.858 150 L CB -0.782 41.225 42.059 -0.087 0.000 1.329 150 L HN -0.181 nan 8.230 nan 0.000 0.514 151 T N 0.608 115.141 114.554 -0.035 0.000 2.759 151 T HA -0.168 4.187 4.350 0.007 0.000 0.269 151 T C 1.772 176.452 174.700 -0.034 0.000 1.042 151 T CA 1.494 63.570 62.100 -0.040 0.000 1.140 151 T CB -0.448 68.387 68.868 -0.055 0.000 0.864 151 T HN 0.456 nan 8.240 nan 0.000 0.455 152 A N 0.792 123.631 122.820 0.031 0.000 1.933 152 A HA -0.032 4.293 4.320 0.007 0.000 0.218 152 A C 2.571 180.186 177.584 0.053 0.000 1.175 152 A CA 1.223 53.312 52.037 0.087 0.000 0.628 152 A CB -0.891 18.152 19.000 0.070 0.000 0.814 152 A HN 0.371 nan 8.150 nan 0.000 0.444 153 V N -0.868 119.063 119.914 0.027 0.000 2.295 153 V HA -0.256 3.868 4.120 0.007 0.000 0.246 153 V C 2.303 178.413 176.094 0.026 0.000 1.049 153 V CA 2.157 64.468 62.300 0.018 0.000 1.024 153 V CB -1.042 30.790 31.823 0.014 0.000 0.648 153 V HN 0.690 nan 8.190 nan 0.000 0.447 154 F N 1.190 121.086 119.950 -0.089 0.000 2.120 154 F HA -0.258 4.274 4.527 0.007 0.000 0.300 154 F C 2.283 178.055 175.800 -0.047 0.000 1.095 154 F CA 2.269 60.208 58.000 -0.101 0.000 1.249 154 F CB -0.750 38.151 39.000 -0.166 0.000 0.995 154 F HN 0.299 nan 8.300 nan 0.000 0.480 155 H N -0.317 118.556 119.070 -0.328 0.000 2.387 155 H HA -0.112 4.449 4.556 0.007 0.000 0.299 155 H C 2.430 177.573 175.328 -0.308 0.000 1.090 155 H CA 1.426 57.238 56.048 -0.394 0.000 1.332 155 H CB -0.144 29.548 29.762 -0.116 0.000 1.386 155 H HN 0.317 nan 8.280 nan 0.000 0.516 156 L N 0.269 121.452 121.223 -0.066 0.000 2.056 156 L HA -0.172 4.173 4.340 0.007 0.000 0.207 156 L C 2.133 178.928 176.870 -0.126 0.000 1.078 156 L CA 0.760 55.546 54.840 -0.091 0.000 0.749 156 L CB -0.203 41.828 42.059 -0.048 0.000 0.901 156 L HN 0.329 nan 8.230 nan 0.000 0.433 157 L N -0.279 120.870 121.223 -0.124 0.000 1.989 157 L HA -0.279 4.065 4.340 0.007 0.000 0.211 157 L C 2.616 179.391 176.870 -0.158 0.000 1.071 157 L CA 1.345 56.119 54.840 -0.110 0.000 0.749 157 L CB -0.585 41.440 42.059 -0.056 0.000 0.890 157 L HN 0.207 nan 8.230 nan 0.000 0.431 158 K N 0.542 120.778 120.400 -0.273 0.000 2.127 158 K HA -0.204 4.120 4.320 0.007 0.000 0.208 158 K C 1.880 178.351 176.600 -0.215 0.000 1.047 158 K CA 1.631 57.746 56.287 -0.286 0.000 0.927 158 K CB -0.216 31.982 32.500 -0.504 0.000 0.716 158 K HN 0.206 nan 8.250 nan 0.000 0.450 159 L N -1.197 119.888 121.223 -0.230 0.000 2.168 159 L HA -0.026 4.318 4.340 0.007 0.000 0.203 159 L C 2.078 178.858 176.870 -0.149 0.000 1.078 159 L CA 0.358 55.065 54.840 -0.221 0.000 0.780 159 L CB -0.063 41.819 42.059 -0.295 0.000 0.939 159 L HN -0.054 nan 8.230 nan 0.000 0.451 160 V N -1.447 118.393 119.914 -0.124 0.000 2.725 160 V HA -0.100 4.024 4.120 0.007 0.000 0.247 160 V C 2.284 178.330 176.094 -0.079 0.000 1.058 160 V CA 0.698 62.947 62.300 -0.085 0.000 1.080 160 V CB 0.495 32.281 31.823 -0.062 0.000 0.713 160 V HN 0.131 nan 8.190 nan 0.000 0.465 161 V N 0.771 120.630 119.914 -0.091 0.000 2.343 161 V HA -0.138 3.986 4.120 0.007 0.000 0.247 161 V C 0.082 176.098 176.094 -0.130 0.000 1.051 161 V CA 2.432 64.674 62.300 -0.097 0.000 1.036 161 V CB -1.597 30.173 31.823 -0.089 0.000 0.654 161 V HN 0.509 nan 8.190 nan 0.000 0.451 162 P HA -0.116 nan 4.420 nan 0.000 0.216 162 P C 1.866 179.096 177.300 -0.116 0.000 1.150 162 P CA 1.344 64.361 63.100 -0.138 0.000 0.837 162 P CB -0.103 31.533 31.700 -0.108 0.000 0.786 163 V N -1.286 118.577 119.914 -0.086 0.000 2.427 163 V HA -0.223 3.901 4.120 0.007 0.000 0.248 163 V C 2.406 178.474 176.094 -0.043 0.000 1.051 163 V CA 1.772 64.037 62.300 -0.058 0.000 1.048 163 V CB -1.171 30.626 31.823 -0.043 0.000 0.666 163 V HN 0.092 nan 8.190 nan 0.000 0.456 164 M N -0.718 118.854 119.600 -0.048 0.000 2.175 164 M HA -0.136 4.349 4.480 0.007 0.000 0.264 164 M C 2.475 178.762 176.300 -0.021 0.000 1.063 164 M CA 1.741 57.033 55.300 -0.013 0.000 1.119 164 M CB -0.418 32.172 32.600 -0.017 0.000 1.377 164 M HN 0.190 nan 8.290 nan 0.000 0.415 165 R N 0.352 120.776 120.500 -0.127 0.000 2.083 165 R HA -0.157 4.187 4.340 0.007 0.000 0.237 165 R C 2.189 178.464 176.300 -0.043 0.000 1.137 165 R CA 1.547 57.515 56.100 -0.220 0.000 0.951 165 R CB -0.384 29.550 30.300 -0.611 0.000 0.851 165 R HN 0.356 nan 8.270 nan 0.000 0.434 166 K N 0.686 121.055 120.400 -0.051 0.000 2.044 166 K HA -0.230 4.094 4.320 0.007 0.000 0.210 166 K C 2.175 178.795 176.600 0.032 0.000 1.049 166 K CA 1.724 58.009 56.287 -0.003 0.000 0.927 166 K CB -0.086 32.402 32.500 -0.020 0.000 0.713 166 K HN 0.260 nan 8.250 nan 0.000 0.443 167 Q N 0.231 120.054 119.800 0.038 0.000 2.364 167 Q HA -0.045 4.299 4.340 0.007 0.000 0.207 167 Q C 0.004 176.077 176.000 0.121 0.000 0.970 167 Q CA 0.179 56.021 55.803 0.066 0.000 0.888 167 Q CB 0.070 28.853 28.738 0.075 0.000 0.951 167 Q HN 0.253 nan 8.270 nan 0.000 0.469 168 N N -0.409 118.374 118.700 0.137 0.000 2.727 168 N HA -0.220 4.525 4.740 0.007 0.000 0.249 168 N C -1.429 174.218 175.510 0.229 0.000 1.048 168 N CA 1.035 54.189 53.050 0.173 0.000 0.714 168 N CB -1.000 37.574 38.487 0.144 0.000 0.959 168 N HN 0.244 nan 8.380 nan 0.000 0.544 169 F N -1.077 118.892 119.950 0.031 0.000 2.651 169 F HA 0.504 5.034 4.527 0.006 0.000 0.327 169 F C -0.402 175.397 175.800 -0.001 0.000 1.133 169 F CA -0.067 57.941 58.000 0.015 0.000 1.076 169 F CB 1.208 40.202 39.000 -0.010 0.000 1.315 169 F HN -0.003 nan 8.300 nan 0.000 0.499 170 G N 4.871 113.424 108.800 -0.412 0.000 2.742 170 G HA2 0.632 4.596 3.960 0.007 0.000 0.296 170 G HA3 0.632 4.596 3.960 0.007 0.000 0.296 170 G C -2.253 172.493 174.900 -0.258 0.000 1.436 170 G CA -1.007 43.993 45.100 -0.167 0.000 0.928 170 G HN 0.472 nan 8.290 nan 0.000 0.520 171 R N 1.493 121.998 120.500 0.007 0.000 2.473 171 R HA 0.402 4.746 4.340 0.007 0.000 0.303 171 R C -0.929 175.406 176.300 0.057 0.000 1.002 171 R CA -0.632 55.490 56.100 0.037 0.000 0.884 171 R CB 1.709 32.129 30.300 0.199 0.000 1.173 171 R HN 0.512 nan 8.270 nan 0.000 0.464 172 I N 4.350 124.918 120.570 -0.004 0.000 2.354 172 I HA 0.401 4.575 4.170 0.007 0.000 0.292 172 I C 0.096 176.215 176.117 0.004 0.000 0.989 172 I CA -0.640 60.663 61.300 0.004 0.000 1.188 172 I CB 1.363 39.353 38.000 -0.016 0.000 1.342 172 I HN 0.228 nan 8.210 nan 0.000 0.457 173 I N 5.777 126.367 120.570 0.034 0.000 2.389 173 I HA 0.407 4.581 4.170 0.007 0.000 0.288 173 I C -0.419 175.774 176.117 0.125 0.000 0.999 173 I CA -0.547 60.794 61.300 0.067 0.000 1.129 173 I CB 1.298 39.350 38.000 0.087 0.000 1.288 173 I HN 0.546 nan 8.210 nan 0.000 0.444 174 N N 4.851 123.631 118.700 0.133 0.000 2.432 174 N HA 0.512 5.257 4.740 0.007 0.000 0.292 174 N C -1.179 174.540 175.510 0.349 0.000 1.193 174 N CA -0.446 52.714 53.050 0.183 0.000 0.878 174 N CB 1.698 40.227 38.487 0.071 0.000 1.252 174 N HN 0.237 nan 8.380 nan 0.000 0.520 175 Y N -0.613 119.693 120.300 0.011 0.000 2.393 175 Y HA 0.624 5.179 4.550 0.008 0.000 0.341 175 Y C 0.944 176.865 175.900 0.035 0.000 0.988 175 Y CA -0.954 57.168 58.100 0.038 0.000 1.078 175 Y CB 1.526 40.034 38.460 0.079 0.000 1.203 175 Y HN 0.596 nan 8.280 nan 0.000 0.453 176 G N 1.758 110.646 108.800 0.145 0.000 3.234 176 G HA2 0.673 4.638 3.960 0.007 0.000 0.159 176 G HA3 0.673 4.638 3.960 0.007 0.000 0.159 176 G C -1.443 173.610 174.900 0.254 0.000 1.175 176 G CA -0.654 44.495 45.100 0.081 0.000 0.900 176 G HN 0.509 nan 8.290 nan 0.000 0.621 177 F N -2.304 117.722 119.950 0.126 0.000 2.713 177 F HA 0.597 5.129 4.527 0.008 0.000 0.311 177 F C -0.522 175.302 175.800 0.040 0.000 1.141 177 F CA -1.351 56.750 58.000 0.168 0.000 0.939 177 F CB 1.495 40.745 39.000 0.417 0.000 1.325 177 F HN 0.532 nan 8.300 nan 0.000 0.453 178 Q N 1.431 121.349 119.800 0.197 0.000 2.263 178 Q HA 0.383 4.727 4.340 0.007 0.000 0.289 178 Q C 1.045 177.029 176.000 -0.028 0.000 1.061 178 Q CA 1.821 57.641 55.803 0.028 0.000 0.927 178 Q CB 0.474 29.233 28.738 0.034 0.000 1.154 178 Q HN 1.521 nan 8.270 nan 0.000 0.378 179 G N 2.931 111.664 108.800 -0.112 0.000 2.176 179 G HA2 -0.384 3.580 3.960 0.007 0.000 0.253 179 G HA3 -0.384 3.580 3.960 0.007 0.000 0.253 179 G C 0.807 175.578 174.900 -0.215 0.000 0.979 179 G CA 0.494 45.536 45.100 -0.096 0.000 0.641 179 G HN 0.915 nan 8.290 nan 0.000 0.530 180 A N 0.438 122.921 122.820 -0.561 0.000 1.986 180 A HA -0.037 4.288 4.320 0.007 0.000 0.220 180 A C 1.925 179.317 177.584 -0.321 0.000 1.171 180 A CA 2.546 54.124 52.037 -0.766 0.000 0.640 180 A CB -0.471 17.843 19.000 -1.144 0.000 0.811 180 A HN 0.634 nan 8.150 nan 0.000 0.451 181 D N -0.050 120.218 120.400 -0.220 0.000 2.309 181 D HA -0.092 4.552 4.640 0.007 0.000 0.212 181 D C 1.830 178.086 176.300 -0.073 0.000 0.968 181 D CA 1.409 55.334 54.000 -0.125 0.000 0.882 181 D CB -0.086 40.657 40.800 -0.095 0.000 0.918 181 D HN 0.500 nan 8.370 nan 0.000 0.503 182 S N -0.935 114.728 115.700 -0.061 0.000 2.597 182 S HA 0.456 4.931 4.470 0.007 0.000 0.224 182 S C 0.936 175.539 174.600 0.004 0.000 0.955 182 S CA 0.242 58.431 58.200 -0.018 0.000 0.933 182 S CB -0.048 63.151 63.200 -0.002 0.000 0.788 182 S HN 0.413 nan 8.310 nan 0.000 0.488 183 A N 2.131 124.948 122.820 -0.005 0.000 2.466 183 A HA -0.083 4.242 4.320 0.007 0.000 0.295 183 A C -1.496 176.138 177.584 0.084 0.000 1.465 183 A CA 0.355 52.414 52.037 0.038 0.000 0.744 183 A CB -2.295 16.723 19.000 0.030 0.000 1.098 183 A HN 0.626 nan 8.150 nan 0.000 0.402 184 P HA 0.511 nan 4.420 nan 0.000 0.276 184 P C 0.732 178.136 177.300 0.173 0.000 1.244 184 P CA 0.510 63.693 63.100 0.138 0.000 0.801 184 P CB 0.672 32.453 31.700 0.136 0.000 1.006 185 G N 0.313 109.188 108.800 0.126 0.000 2.606 185 G HA2 0.281 4.245 3.960 0.007 0.000 0.252 185 G HA3 0.281 4.245 3.960 0.007 0.000 0.252 185 G C -1.518 173.488 174.900 0.176 0.000 1.206 185 G CA -0.230 44.950 45.100 0.133 0.000 0.861 185 G HN 0.557 nan 8.290 nan 0.000 0.561 186 W N 3.057 124.325 121.300 -0.054 0.000 2.642 186 W HA 0.396 5.060 4.660 0.007 0.000 0.304 186 W C -0.697 175.763 176.519 -0.098 0.000 1.023 186 W CA -2.169 55.116 57.345 -0.099 0.000 1.290 186 W CB 0.370 29.738 29.460 -0.153 0.000 1.190 186 W HN 0.472 nan 8.180 nan 0.000 0.374 187 I N 6.871 127.562 120.570 0.202 0.000 2.826 187 I HA -0.145 4.029 4.170 0.007 0.000 0.295 187 I C 0.441 176.482 176.117 -0.126 0.000 1.213 187 I CA 1.438 62.667 61.300 -0.117 0.000 1.436 187 I CB 0.293 38.164 38.000 -0.215 0.000 1.348 187 I HN 0.615 nan 8.210 nan 0.000 0.570 188 Y N 3.309 123.616 120.300 0.012 0.000 4.929 188 Y HA -0.281 4.273 4.550 0.007 0.000 0.253 188 Y C 1.120 176.911 175.900 -0.182 0.000 0.946 188 Y CA 0.710 58.783 58.100 -0.045 0.000 1.905 188 Y CB -1.697 36.738 38.460 -0.041 0.000 1.400 188 Y HN 0.616 nan 8.280 nan 0.000 0.531 189 R N -0.461 119.902 120.500 -0.227 0.000 2.642 189 R HA 0.315 4.659 4.340 0.007 0.000 0.435 189 R C 1.453 177.612 176.300 -0.235 0.000 1.046 189 R CA 0.618 56.450 56.100 -0.446 0.000 1.103 189 R CB 0.076 29.619 30.300 -1.262 0.000 1.425 189 R HN 0.322 nan 8.270 nan 0.000 0.586 190 S N -0.189 115.427 115.700 -0.140 0.000 2.369 190 S HA -0.296 4.178 4.470 0.007 0.000 0.225 190 S C 2.145 176.662 174.600 -0.138 0.000 1.043 190 S CA 1.475 59.618 58.200 -0.094 0.000 1.074 190 S CB -0.414 62.740 63.200 -0.076 0.000 0.962 190 S HN 0.320 nan 8.310 nan 0.000 0.433 191 A N 0.968 123.588 122.820 -0.334 0.000 1.902 191 A HA 0.052 4.377 4.320 0.007 0.000 0.217 191 A C 2.051 179.435 177.584 -0.333 0.000 1.181 191 A CA 1.604 53.341 52.037 -0.499 0.000 0.623 191 A CB -1.147 17.459 19.000 -0.657 0.000 0.818 191 A HN 0.596 nan 8.150 nan 0.000 0.443 192 F N 0.817 120.559 119.950 -0.347 0.000 2.146 192 F HA -0.029 4.502 4.527 0.007 0.000 0.298 192 F C 2.542 178.264 175.800 -0.130 0.000 1.096 192 F CA 1.155 59.002 58.000 -0.255 0.000 1.275 192 F CB -0.409 38.388 39.000 -0.339 0.000 1.008 192 F HN 0.253 nan 8.300 nan 0.000 0.480 193 A N 0.479 123.264 122.820 -0.060 0.000 1.858 193 A HA -0.103 4.222 4.320 0.007 0.000 0.216 193 A C 2.435 180.073 177.584 0.091 0.000 1.190 193 A CA 1.987 54.061 52.037 0.061 0.000 0.617 193 A CB -1.643 17.462 19.000 0.176 0.000 0.827 193 A HN 0.500 nan 8.150 nan 0.000 0.443 194 A N -0.155 122.664 122.820 -0.002 0.000 1.883 194 A HA 0.076 4.401 4.320 0.007 0.000 0.217 194 A C 2.533 180.067 177.584 -0.083 0.000 1.186 194 A CA 2.503 54.534 52.037 -0.011 0.000 0.624 194 A CB -1.122 17.881 19.000 0.005 0.000 0.822 194 A HN 1.148 nan 8.150 nan 0.000 0.444 195 A N -0.774 121.923 122.820 -0.205 0.000 1.898 195 A HA -0.112 4.212 4.320 0.007 0.000 0.216 195 A C 2.050 179.531 177.584 -0.170 0.000 1.181 195 A CA 1.717 53.622 52.037 -0.219 0.000 0.620 195 A CB -0.287 18.537 19.000 -0.295 0.000 0.819 195 A HN 0.358 nan 8.150 nan 0.000 0.442 196 K N -0.299 119.984 120.400 -0.195 0.000 2.228 196 K HA 0.061 4.386 4.320 0.007 0.000 0.202 196 K C 1.857 178.444 176.600 -0.021 0.000 1.051 196 K CA 0.906 57.130 56.287 -0.106 0.000 0.960 196 K CB -0.468 31.987 32.500 -0.074 0.000 0.743 196 K HN 0.369 nan 8.250 nan 0.000 0.458 197 V N 0.613 120.551 119.914 0.040 0.000 2.488 197 V HA -0.090 4.034 4.120 0.007 0.000 0.246 197 V C 2.380 178.463 176.094 -0.018 0.000 1.046 197 V CA 1.981 64.288 62.300 0.012 0.000 1.053 197 V CB -0.777 31.097 31.823 0.085 0.000 0.679 197 V HN 0.348 nan 8.190 nan 0.000 0.458 198 G N -0.031 108.756 108.800 -0.021 0.000 2.442 198 G HA2 -0.262 3.702 3.960 0.007 0.000 0.219 198 G HA3 -0.262 3.702 3.960 0.007 0.000 0.219 198 G C 1.567 176.441 174.900 -0.043 0.000 1.141 198 G CA 1.114 46.195 45.100 -0.031 0.000 0.763 198 G HN 0.444 nan 8.290 nan 0.000 0.554 199 L N 0.745 121.937 121.223 -0.052 0.000 2.141 199 L HA 0.076 4.421 4.340 0.007 0.000 0.209 199 L C 2.864 179.702 176.870 -0.053 0.000 1.094 199 L CA 1.023 55.834 54.840 -0.049 0.000 0.763 199 L CB -0.256 41.774 42.059 -0.049 0.000 0.908 199 L HN 0.073 nan 8.230 nan 0.000 0.437 200 V N -1.087 118.788 119.914 -0.064 0.000 2.287 200 V HA -0.305 3.819 4.120 0.007 0.000 0.248 200 V C 2.741 178.795 176.094 -0.067 0.000 1.053 200 V CA 1.967 64.222 62.300 -0.076 0.000 1.027 200 V CB -0.837 30.928 31.823 -0.096 0.000 0.646 200 V HN 0.672 nan 8.190 nan 0.000 0.447 201 S N -0.539 115.131 115.700 -0.050 0.000 2.371 201 S HA -0.144 4.331 4.470 0.007 0.000 0.224 201 S C 1.959 176.527 174.600 -0.053 0.000 1.029 201 S CA 1.541 59.717 58.200 -0.039 0.000 0.978 201 S CB -0.301 62.888 63.200 -0.018 0.000 0.833 201 S HN 0.378 nan 8.310 nan 0.000 0.466 202 L N 1.859 123.053 121.223 -0.048 0.000 2.012 202 L HA -0.056 4.289 4.340 0.007 0.000 0.210 202 L C 2.510 179.339 176.870 -0.068 0.000 1.073 202 L CA 2.398 57.212 54.840 -0.044 0.000 0.748 202 L CB -1.368 40.675 42.059 -0.027 0.000 0.891 202 L HN 0.317 nan 8.230 nan 0.000 0.431 203 T N -0.616 113.891 114.554 -0.079 0.000 2.684 203 T HA -0.218 4.136 4.350 0.007 0.000 0.267 203 T C 1.902 176.493 174.700 -0.182 0.000 1.036 203 T CA 1.824 63.865 62.100 -0.099 0.000 1.148 203 T CB -0.150 68.670 68.868 -0.079 0.000 0.863 203 T HN 0.337 nan 8.240 nan 0.000 0.436 204 K N 0.382 120.644 120.400 -0.231 0.000 2.057 204 K HA -0.042 4.283 4.320 0.007 0.000 0.206 204 K C 2.652 178.824 176.600 -0.714 0.000 1.050 204 K CA 1.365 57.370 56.287 -0.469 0.000 0.935 204 K CB -0.306 31.999 32.500 -0.326 0.000 0.715 204 K HN 0.220 nan 8.250 nan 0.000 0.439 205 T N 1.114 115.477 114.554 -0.318 0.000 2.674 205 T HA -0.130 4.225 4.350 0.007 0.000 0.265 205 T C 2.004 176.628 174.700 -0.126 0.000 1.039 205 T CA 1.298 63.313 62.100 -0.142 0.000 1.150 205 T CB -0.254 68.610 68.868 -0.007 0.000 0.864 205 T HN -0.064 nan 8.240 nan 0.000 0.427 206 V N 1.746 121.594 119.914 -0.111 0.000 2.332 206 V HA -0.226 3.898 4.120 0.007 0.000 0.248 206 V C 2.867 178.908 176.094 -0.089 0.000 1.055 206 V CA 1.761 64.023 62.300 -0.063 0.000 1.038 206 V CB -1.246 30.550 31.823 -0.044 0.000 0.651 206 V HN 0.555 nan 8.190 nan 0.000 0.450 207 A N -0.710 121.992 122.820 -0.198 0.000 1.917 207 A HA -0.256 4.068 4.320 0.007 0.000 0.219 207 A C 2.043 179.574 177.584 -0.088 0.000 1.182 207 A CA 2.319 54.239 52.037 -0.195 0.000 0.633 207 A CB -0.756 18.063 19.000 -0.302 0.000 0.819 207 A HN 0.603 nan 8.150 nan 0.000 0.448 208 Y N -0.133 120.170 120.300 0.005 0.000 2.263 208 Y HA -0.041 4.513 4.550 0.007 0.000 0.292 208 Y C 2.330 178.241 175.900 0.018 0.000 1.130 208 Y CA 0.972 59.076 58.100 0.005 0.000 1.179 208 Y CB -0.756 37.705 38.460 0.003 0.000 0.998 208 Y HN 0.440 nan 8.280 nan 0.000 0.532 209 E N -0.219 120.076 120.200 0.158 0.000 2.216 209 E HA -0.100 4.255 4.350 0.007 0.000 0.192 209 E C 1.038 177.724 176.600 0.144 0.000 0.988 209 E CA 0.911 57.389 56.400 0.131 0.000 0.834 209 E CB 0.112 29.874 29.700 0.103 0.000 0.772 209 E HN 0.411 nan 8.360 nan 0.000 0.479 210 E N -0.612 119.661 120.200 0.122 0.000 2.583 210 E HA 0.172 4.526 4.350 0.007 0.000 0.213 210 E C 1.239 177.919 176.600 0.134 0.000 0.989 210 E CA 0.081 56.586 56.400 0.176 0.000 0.991 210 E CB 0.895 30.656 29.700 0.103 0.000 1.040 210 E HN 0.135 nan 8.360 nan 0.000 0.481 211 A N 1.426 124.291 122.820 0.075 0.000 1.933 211 A HA -0.204 4.121 4.320 0.007 0.000 0.218 211 A C 1.946 179.523 177.584 -0.012 0.000 1.175 211 A CA 1.297 53.352 52.037 0.029 0.000 0.628 211 A CB -0.315 18.710 19.000 0.042 0.000 0.814 211 A HN 0.166 nan 8.150 nan 0.000 0.444 212 E N -1.562 118.598 120.200 -0.066 0.000 2.267 212 E HA -0.196 4.158 4.350 0.007 0.000 0.197 212 E C 0.877 177.300 176.600 -0.295 0.000 0.998 212 E CA 1.251 57.517 56.400 -0.224 0.000 0.830 212 E CB -0.250 29.207 29.700 -0.405 0.000 0.751 212 E HN 0.848 nan 8.360 nan 0.000 0.491 213 Y N -0.415 119.879 120.300 -0.010 0.000 2.457 213 Y HA 0.238 4.792 4.550 0.007 0.000 0.263 213 Y C 1.416 177.302 175.900 -0.024 0.000 1.164 213 Y CA 0.329 58.423 58.100 -0.010 0.000 1.274 213 Y CB 0.882 39.336 38.460 -0.009 0.000 1.097 213 Y HN 0.051 nan 8.280 nan 0.000 0.523 214 G N 1.145 109.975 108.800 0.050 0.000 2.182 214 G HA2 -0.285 3.680 3.960 0.007 0.000 0.248 214 G HA3 -0.285 3.680 3.960 0.007 0.000 0.248 214 G C -0.234 174.586 174.900 -0.133 0.000 1.042 214 G CA 0.014 45.096 45.100 -0.030 0.000 0.775 214 G HN 0.323 nan 8.290 nan 0.000 0.501 215 I N 1.557 122.085 120.570 -0.070 0.000 2.389 215 I HA 0.484 4.658 4.170 0.007 0.000 0.288 215 I C 0.719 176.775 176.117 -0.101 0.000 0.999 215 I CA -0.419 60.815 61.300 -0.110 0.000 1.129 215 I CB 2.000 39.983 38.000 -0.028 0.000 1.288 215 I HN 0.266 nan 8.210 nan 0.000 0.444 216 T N 2.811 117.278 114.554 -0.145 0.000 2.929 216 T HA 0.867 5.222 4.350 0.007 0.000 0.284 216 T C -0.426 174.220 174.700 -0.090 0.000 1.014 216 T CA -0.795 61.238 62.100 -0.112 0.000 1.051 216 T CB 2.017 70.808 68.868 -0.130 0.000 1.028 216 T HN 0.662 nan 8.240 nan 0.000 0.485 217 A N 2.835 125.604 122.820 -0.085 0.000 2.375 217 A HA 0.742 5.067 4.320 0.007 0.000 0.295 217 A C -0.663 176.874 177.584 -0.077 0.000 1.066 217 A CA -0.924 51.068 52.037 -0.075 0.000 0.722 217 A CB 0.926 19.876 19.000 -0.082 0.000 1.206 217 A HN 0.829 nan 8.150 nan 0.000 0.435 218 N N 1.088 119.755 118.700 -0.055 0.000 2.455 218 N HA 0.571 5.316 4.740 0.007 0.000 0.278 218 N C -1.318 174.175 175.510 -0.028 0.000 1.291 218 N CA -0.534 52.487 53.050 -0.048 0.000 0.780 218 N CB 2.122 40.584 38.487 -0.042 0.000 1.520 218 N HN 0.737 nan 8.380 nan 0.000 0.486 219 M N 1.410 120.989 119.600 -0.035 0.000 2.321 219 M HA 0.424 4.909 4.480 0.007 0.000 0.315 219 M C -1.610 174.657 176.300 -0.055 0.000 1.052 219 M CA -0.742 54.541 55.300 -0.028 0.000 0.936 219 M CB 1.614 34.188 32.600 -0.043 0.000 1.639 219 M HN 0.140 nan 8.290 nan 0.000 0.433 220 V N 3.998 123.858 119.914 -0.090 0.000 2.435 220 V HA 0.373 4.497 4.120 0.007 0.000 0.290 220 V C -0.779 175.210 176.094 -0.175 0.000 1.030 220 V CA -0.629 61.575 62.300 -0.159 0.000 0.881 220 V CB 1.502 33.172 31.823 -0.255 0.000 0.983 220 V HN 0.948 nan 8.190 nan 0.000 0.445 221 C N 7.544 126.771 119.300 -0.121 0.000 2.225 221 C HA 0.454 4.918 4.460 0.007 0.000 0.323 221 C C -2.213 172.749 174.990 -0.047 0.000 1.164 221 C CA -1.428 57.549 59.018 -0.068 0.000 1.565 221 C CB 0.142 27.838 27.740 -0.073 0.000 2.124 221 C HN 0.641 nan 8.230 nan 0.000 0.461 222 P HA 0.295 nan 4.420 nan 0.000 0.274 222 P C 0.433 177.767 177.300 0.057 0.000 1.231 222 P CA 0.459 63.553 63.100 -0.009 0.000 0.790 222 P CB 0.659 32.357 31.700 -0.003 0.000 0.951 223 G N 0.205 109.030 108.800 0.042 0.000 2.563 223 G HA2 0.112 4.077 3.960 0.007 0.000 0.283 223 G HA3 0.112 4.077 3.960 0.007 0.000 0.283 223 G C -0.613 174.333 174.900 0.076 0.000 1.309 223 G CA -0.385 44.752 45.100 0.061 0.000 1.022 223 G HN 0.425 nan 8.290 nan 0.000 0.501 224 D N -0.294 120.156 120.400 0.083 0.000 2.671 224 D HA 0.152 4.796 4.640 0.007 0.000 0.228 224 D C 0.522 176.861 176.300 0.064 0.000 1.102 224 D CA -0.090 53.963 54.000 0.088 0.000 1.044 224 D CB -0.592 40.277 40.800 0.116 0.000 1.113 224 D HN 0.156 nan 8.370 nan 0.000 0.480 225 I N 3.203 123.804 120.570 0.053 0.000 2.494 225 I HA 0.082 4.257 4.170 0.007 0.000 0.289 225 I C 0.127 176.273 176.117 0.047 0.000 1.106 225 I CA -0.157 61.169 61.300 0.044 0.000 1.369 225 I CB 0.356 38.380 38.000 0.040 0.000 1.410 225 I HN 0.175 nan 8.210 nan 0.000 0.523 226 I N 5.726 126.323 120.570 0.044 0.000 2.328 226 I HA 0.688 4.863 4.170 0.007 0.000 0.287 226 I C 0.924 177.058 176.117 0.028 0.000 1.012 226 I CA -0.368 60.958 61.300 0.043 0.000 1.195 226 I CB 0.888 38.914 38.000 0.044 0.000 1.350 226 I HN 0.833 nan 8.210 nan 0.000 0.464 227 G N 4.379 113.196 108.800 0.027 0.000 2.742 227 G HA2 -0.343 3.622 3.960 0.007 0.000 0.255 227 G HA3 -0.343 3.622 3.960 0.007 0.000 0.255 227 G C 0.774 175.686 174.900 0.020 0.000 1.322 227 G CA 0.633 45.741 45.100 0.012 0.000 0.967 227 G HN 0.741 nan 8.290 nan 0.000 0.556 228 E N -0.168 120.041 120.200 0.015 0.000 2.274 228 E HA 0.244 4.599 4.350 0.007 0.000 0.194 228 E C 2.536 179.150 176.600 0.024 0.000 0.996 228 E CA 2.038 58.449 56.400 0.018 0.000 0.840 228 E CB -0.336 29.371 29.700 0.012 0.000 0.772 228 E HN 0.501 nan 8.360 nan 0.000 0.491 229 M N 0.294 119.908 119.600 0.025 0.000 2.296 229 M HA -0.009 4.475 4.480 0.007 0.000 0.265 229 M C 2.037 178.358 176.300 0.034 0.000 1.064 229 M CA 1.233 56.550 55.300 0.027 0.000 1.109 229 M CB -0.577 32.038 32.600 0.025 0.000 1.396 229 M HN 0.287 nan 8.290 nan 0.000 0.430 230 K N 0.605 121.030 120.400 0.041 0.000 2.147 230 K HA -0.174 4.150 4.320 0.007 0.000 0.205 230 K C 1.316 177.951 176.600 0.058 0.000 1.049 230 K CA 1.466 57.785 56.287 0.053 0.000 0.936 230 K CB -0.035 32.503 32.500 0.063 0.000 0.722 230 K HN 0.564 nan 8.250 nan 0.000 0.446 231 E N -0.206 120.025 120.200 0.052 0.000 2.538 231 E HA 0.247 4.601 4.350 0.007 0.000 0.207 231 E C -0.178 176.451 176.600 0.047 0.000 1.002 231 E CA -0.402 56.031 56.400 0.056 0.000 0.952 231 E CB 0.751 30.487 29.700 0.060 0.000 1.031 231 E HN 0.102 nan 8.360 nan 0.000 0.476 232 A N 1.839 124.682 122.820 0.038 0.000 2.332 232 A HA 0.394 4.719 4.320 0.007 0.000 0.258 232 A C 0.659 178.263 177.584 0.032 0.000 1.087 232 A CA -0.209 51.847 52.037 0.031 0.000 0.802 232 A CB 0.420 19.434 19.000 0.024 0.000 1.042 232 A HN 0.246 nan 8.150 nan 0.000 0.489 233 T N -1.154 113.417 114.554 0.028 0.000 2.862 233 T HA 0.486 4.841 4.350 0.007 0.000 0.276 233 T C 1.205 175.916 174.700 0.018 0.000 0.974 233 T CA -0.287 61.828 62.100 0.025 0.000 0.966 233 T CB 0.395 69.278 68.868 0.025 0.000 1.072 233 T HN 0.354 nan 8.240 nan 0.000 0.538 234 I N 1.050 121.629 120.570 0.014 0.000 2.226 234 I HA -0.122 4.053 4.170 0.007 0.000 0.245 234 I C 3.555 179.676 176.117 0.007 0.000 1.100 234 I CA 1.946 63.251 61.300 0.008 0.000 1.374 234 I CB -1.057 36.945 38.000 0.004 0.000 1.057 234 I HN 0.890 nan 8.210 nan 0.000 0.413 235 Q N 0.935 120.740 119.800 0.008 0.000 2.061 235 Q HA -0.297 4.047 4.340 0.007 0.000 0.204 235 Q C 1.979 177.983 176.000 0.007 0.000 0.984 235 Q CA 2.104 57.911 55.803 0.007 0.000 0.846 235 Q CB -1.128 27.614 28.738 0.007 0.000 0.902 235 Q HN 0.630 nan 8.270 nan 0.000 0.421 236 E N -0.221 119.985 120.200 0.010 0.000 2.153 236 E HA -0.028 4.326 4.350 0.007 0.000 0.194 236 E C 2.282 178.888 176.600 0.009 0.000 0.988 236 E CA 0.800 57.206 56.400 0.010 0.000 0.811 236 E CB -0.146 29.561 29.700 0.013 0.000 0.746 236 E HN 0.701 nan 8.360 nan 0.000 0.466 237 A N 1.065 123.891 122.820 0.009 0.000 1.968 237 A HA -0.096 4.228 4.320 0.007 0.000 0.217 237 A C 1.973 179.560 177.584 0.006 0.000 1.169 237 A CA 0.766 52.808 52.037 0.008 0.000 0.638 237 A CB -0.128 18.877 19.000 0.009 0.000 0.812 237 A HN 0.050 nan 8.150 nan 0.000 0.446 238 R N -1.078 119.425 120.500 0.004 0.000 2.148 238 R HA -0.070 4.274 4.340 0.007 0.000 0.223 238 R C 2.747 179.048 176.300 0.003 0.000 1.088 238 R CA 1.274 57.376 56.100 0.003 0.000 0.985 238 R CB -0.412 29.889 30.300 0.001 0.000 0.880 238 R HN 0.702 nan 8.270 nan 0.000 0.451 239 Q N 1.036 120.838 119.800 0.003 0.000 2.079 239 Q HA -0.044 4.300 4.340 0.007 0.000 0.200 239 Q C 1.243 177.244 176.000 0.003 0.000 0.974 239 Q CA 1.068 56.873 55.803 0.003 0.000 0.840 239 Q CB -0.486 28.254 28.738 0.003 0.000 0.898 239 Q HN 0.089 nan 8.270 nan 0.000 0.430 250 S N 0.148 115.853 115.700 0.009 0.000 2.592 250 S HA 0.486 4.960 4.470 0.007 0.000 0.271 250 S C 0.474 175.081 174.600 0.011 0.000 1.326 250 S CA 0.220 58.427 58.200 0.012 0.000 1.024 250 S CB 0.547 63.756 63.200 0.015 0.000 0.921 250 S HN 0.816 nan 8.310 nan 0.000 0.527 251 G N 1.701 110.509 108.800 0.013 0.000 2.594 251 G HA2 0.484 4.448 3.960 0.007 0.000 0.243 251 G HA3 0.484 4.448 3.960 0.007 0.000 0.243 251 G C 0.028 174.937 174.900 0.015 0.000 1.229 251 G CA 0.180 45.286 45.100 0.011 0.000 0.843 251 G HN 1.020 nan 8.290 nan 0.000 0.578 252 T N -2.771 111.791 114.554 0.013 0.000 2.812 252 T HA 0.553 4.908 4.350 0.007 0.000 0.294 252 T C 1.412 176.125 174.700 0.022 0.000 1.159 252 T CA 0.304 62.416 62.100 0.020 0.000 1.008 252 T CB 1.389 70.268 68.868 0.020 0.000 1.289 252 T HN 0.848 nan 8.240 nan 0.000 0.514 253 G N -0.289 108.531 108.800 0.034 0.000 2.442 253 G HA2 -0.150 3.815 3.960 0.007 0.000 0.219 253 G HA3 -0.150 3.815 3.960 0.007 0.000 0.219 253 G C 1.113 176.031 174.900 0.031 0.000 1.141 253 G CA 1.100 46.225 45.100 0.042 0.000 0.763 253 G HN 0.908 nan 8.290 nan 0.000 0.554 254 E N 0.446 120.663 120.200 0.028 0.000 2.085 254 E HA -0.156 4.198 4.350 0.007 0.000 0.194 254 E C 1.927 178.532 176.600 0.009 0.000 0.994 254 E CA 1.154 57.568 56.400 0.023 0.000 0.801 254 E CB -0.052 29.661 29.700 0.022 0.000 0.743 254 E HN 0.366 nan 8.360 nan 0.000 0.453 255 D N 0.549 120.949 120.400 0.001 0.000 2.158 255 D HA -0.197 4.447 4.640 0.007 0.000 0.197 255 D C 1.941 178.226 176.300 -0.025 0.000 0.995 255 D CA 0.924 54.916 54.000 -0.013 0.000 0.846 255 D CB -0.054 40.737 40.800 -0.015 0.000 0.941 255 D HN 0.277 nan 8.370 nan 0.000 0.456 256 I N 1.271 121.824 120.570 -0.029 0.000 2.286 256 I HA -0.139 4.036 4.170 0.007 0.000 0.245 256 I C 2.622 178.717 176.117 -0.037 0.000 1.104 256 I CA 0.497 61.761 61.300 -0.061 0.000 1.397 256 I CB -1.364 36.584 38.000 -0.086 0.000 1.072 256 I HN -0.132 nan 8.210 nan 0.000 0.417 257 A N 1.923 124.742 122.820 -0.001 0.000 1.898 257 A HA -0.205 4.120 4.320 0.007 0.000 0.216 257 A C 2.424 180.019 177.584 0.019 0.000 1.181 257 A CA 1.676 53.725 52.037 0.019 0.000 0.620 257 A CB -0.612 18.410 19.000 0.036 0.000 0.819 257 A HN 0.533 nan 8.150 nan 0.000 0.442 258 R N -1.175 119.336 120.500 0.017 0.000 2.148 258 R HA -0.045 4.300 4.340 0.007 0.000 0.227 258 R C 1.750 178.080 176.300 0.049 0.000 1.103 258 R CA 1.760 57.878 56.100 0.030 0.000 0.983 258 R CB -1.218 29.092 30.300 0.016 0.000 0.874 258 R HN 0.287 nan 8.270 nan 0.000 0.451 259 T N 1.995 116.562 114.554 0.023 0.000 2.708 259 T HA -0.018 4.337 4.350 0.007 0.000 0.266 259 T C 1.954 176.697 174.700 0.073 0.000 1.037 259 T CA 1.531 63.659 62.100 0.046 0.000 1.146 259 T CB -0.166 68.696 68.868 -0.011 0.000 0.865 259 T HN 0.162 nan 8.240 nan 0.000 0.435 260 I N 1.835 122.411 120.570 0.009 0.000 2.163 260 I HA -0.211 3.963 4.170 0.007 0.000 0.243 260 I C 2.816 178.896 176.117 -0.062 0.000 1.085 260 I CA 1.611 62.895 61.300 -0.027 0.000 1.347 260 I CB -0.481 37.505 38.000 -0.023 0.000 1.044 260 I HN 0.340 nan 8.210 nan 0.000 0.408 261 S N 0.679 116.370 115.700 -0.014 0.000 2.428 261 S HA -0.180 4.295 4.470 0.007 0.000 0.230 261 S C 2.033 176.648 174.600 0.025 0.000 1.014 261 S CA 0.446 58.635 58.200 -0.019 0.000 0.957 261 S CB -0.808 62.427 63.200 0.057 0.000 0.784 261 S HN 0.475 nan 8.310 nan 0.000 0.499 262 F N 2.476 122.397 119.950 -0.050 0.000 2.134 262 F HA 0.092 4.619 4.527 0.001 0.000 0.299 262 F C 1.785 177.554 175.800 -0.052 0.000 1.097 262 F CA 1.324 59.303 58.000 -0.036 0.000 1.264 262 F CB -0.399 38.583 39.000 -0.031 0.000 1.001 262 F HN 0.174 nan 8.300 nan 0.000 0.479 263 L N -0.854 120.256 121.223 -0.189 0.000 2.217 263 L HA -0.211 4.134 4.340 0.007 0.000 0.211 263 L C 2.268 178.958 176.870 -0.300 0.000 1.107 263 L CA 0.767 55.439 54.840 -0.280 0.000 0.783 263 L CB -0.746 41.248 42.059 -0.108 0.000 0.919 263 L HN 0.248 nan 8.230 nan 0.000 0.442 264 C N -0.504 118.585 119.300 -0.351 0.000 2.539 264 C HA 0.030 4.494 4.460 0.007 0.000 0.268 264 C C 1.284 176.131 174.990 -0.238 0.000 1.395 264 C CA -0.678 58.009 59.018 -0.550 0.000 1.757 264 C CB -1.027 25.893 27.740 -1.367 0.000 1.851 264 C HN 0.371 nan 8.230 nan 0.000 0.545 265 E N 1.496 121.603 120.200 -0.154 0.000 2.437 265 E HA -0.051 4.303 4.350 0.007 0.000 0.263 265 E C 0.410 177.060 176.600 0.083 0.000 1.030 265 E CA -0.019 56.381 56.400 -0.001 0.000 0.934 265 E CB 0.465 30.112 29.700 -0.087 0.000 0.943 265 E HN 0.305 nan 8.360 nan 0.000 0.444 266 D N 1.846 122.362 120.400 0.193 0.000 2.123 266 D HA -0.149 4.495 4.640 0.007 0.000 0.196 266 D C 0.635 177.002 176.300 0.111 0.000 0.992 266 D CA 1.271 55.425 54.000 0.256 0.000 0.833 266 D CB -0.040 40.889 40.800 0.215 0.000 0.954 266 D HN 0.366 nan 8.370 nan 0.000 0.455 267 D N -0.648 119.774 120.400 0.037 0.000 2.352 267 D HA 0.044 4.689 4.640 0.007 0.000 0.232 267 D C 0.796 177.051 176.300 -0.075 0.000 1.055 267 D CA 0.238 54.237 54.000 -0.002 0.000 0.891 267 D CB 0.006 40.814 40.800 0.013 0.000 0.897 267 D HN -0.059 nan 8.370 nan 0.000 0.529 268 S N 0.810 116.420 115.700 -0.150 0.000 2.634 268 S HA -0.059 4.415 4.470 0.007 0.000 0.221 268 S C 1.282 175.789 174.600 -0.156 0.000 0.952 268 S CA -0.195 57.855 58.200 -0.251 0.000 0.930 268 S CB 0.119 63.049 63.200 -0.450 0.000 0.780 268 S HN 0.363 nan 8.310 nan 0.000 0.498 269 D N 1.231 121.573 120.400 -0.098 0.000 2.309 269 D HA -0.119 4.525 4.640 0.007 0.000 0.212 269 D C 1.300 177.561 176.300 -0.066 0.000 0.968 269 D CA 0.755 54.699 54.000 -0.093 0.000 0.882 269 D CB -0.118 40.642 40.800 -0.067 0.000 0.918 269 D HN 0.327 nan 8.370 nan 0.000 0.503 270 M N 0.132 119.704 119.600 -0.046 0.000 2.556 270 M HA 0.205 4.690 4.480 0.007 0.000 0.245 270 M C 0.575 176.864 176.300 -0.018 0.000 1.128 270 M CA 0.027 55.314 55.300 -0.022 0.000 1.069 270 M CB 0.073 32.671 32.600 -0.004 0.000 1.469 270 M HN -0.047 nan 8.290 nan 0.000 0.494 271 I N 0.548 121.095 120.570 -0.039 0.000 2.291 271 I HA 0.164 4.338 4.170 0.007 0.000 0.292 271 I C 0.317 176.409 176.117 -0.041 0.000 1.064 271 I CA 0.031 61.317 61.300 -0.024 0.000 1.269 271 I CB 0.601 38.590 38.000 -0.017 0.000 1.418 271 I HN -0.070 nan 8.210 nan 0.000 0.485 272 T N 3.628 118.168 114.554 -0.024 0.000 2.932 272 T HA 0.534 4.888 4.350 0.007 0.000 0.318 272 T C 0.394 175.071 174.700 -0.040 0.000 1.265 272 T CA 0.146 62.221 62.100 -0.042 0.000 1.036 272 T CB 1.439 70.280 68.868 -0.045 0.000 1.209 272 T HN 0.901 nan 8.240 nan 0.000 0.484 273 G N 2.379 111.124 108.800 -0.091 0.000 2.160 273 G HA2 -0.197 3.767 3.960 0.007 0.000 0.251 273 G HA3 -0.197 3.767 3.960 0.007 0.000 0.251 273 G C 0.205 175.068 174.900 -0.062 0.000 1.008 273 G CA 0.912 45.937 45.100 -0.125 0.000 0.724 273 G HN 1.456 nan 8.290 nan 0.000 0.514 274 T N -1.688 112.840 114.554 -0.043 0.000 2.859 274 T HA 0.728 5.082 4.350 0.007 0.000 0.281 274 T C -0.160 174.517 174.700 -0.038 0.000 1.005 274 T CA -0.972 61.112 62.100 -0.026 0.000 1.025 274 T CB 1.909 70.775 68.868 -0.003 0.000 0.977 274 T HN 0.473 nan 8.240 nan 0.000 0.458 275 I N 3.776 124.320 120.570 -0.043 0.000 2.330 275 I HA 0.393 4.567 4.170 0.007 0.000 0.286 275 I C -0.169 175.917 176.117 -0.053 0.000 1.025 275 I CA -0.471 60.793 61.300 -0.060 0.000 1.197 275 I CB 0.943 38.894 38.000 -0.083 0.000 1.358 275 I HN 0.621 nan 8.210 nan 0.000 0.467 276 I N 6.104 126.644 120.570 -0.049 0.000 2.304 276 I HA 0.253 4.427 4.170 0.007 0.000 0.291 276 I C 0.205 176.287 176.117 -0.059 0.000 1.018 276 I CA -0.491 60.783 61.300 -0.043 0.000 1.260 276 I CB 0.668 38.654 38.000 -0.024 0.000 1.390 276 I HN 0.516 nan 8.210 nan 0.000 0.475 277 E N 5.698 125.865 120.200 -0.055 0.000 2.229 277 E HA 0.288 4.642 4.350 0.007 0.000 0.283 277 E C -0.781 175.791 176.600 -0.048 0.000 1.030 277 E CA -0.402 55.966 56.400 -0.054 0.000 0.836 277 E CB 1.941 31.612 29.700 -0.049 0.000 1.068 277 E HN 0.328 nan 8.360 nan 0.000 0.401 278 V N 3.723 123.608 119.914 -0.048 0.000 2.271 278 V HA 0.059 4.183 4.120 0.007 0.000 0.259 278 V C 0.924 177.002 176.094 -0.026 0.000 1.030 278 V CA -0.096 62.178 62.300 -0.043 0.000 0.957 278 V CB 0.282 32.072 31.823 -0.056 0.000 1.186 278 V HN 0.870 nan 8.190 nan 0.000 0.471 279 T N -2.108 112.435 114.554 -0.018 0.000 3.026 279 T HA 0.308 4.663 4.350 0.007 0.000 0.245 279 T C 1.497 176.196 174.700 -0.002 0.000 1.004 279 T CA 1.002 63.100 62.100 -0.003 0.000 1.069 279 T CB 0.627 69.496 68.868 0.002 0.000 1.005 279 T HN 1.325 nan 8.240 nan 0.000 0.472 280 G N 1.814 110.609 108.800 -0.009 0.000 2.149 280 G HA2 0.222 4.186 3.960 0.007 0.000 0.235 280 G HA3 0.222 4.186 3.960 0.007 0.000 0.235 280 G C 0.570 175.467 174.900 -0.005 0.000 1.018 280 G CA 0.386 45.481 45.100 -0.008 0.000 0.728 280 G HN 1.841 nan 8.290 nan 0.000 0.508 281 A N -2.854 119.962 122.820 -0.006 0.000 2.546 281 A HA 0.220 4.544 4.320 0.007 0.000 0.295 281 A C 0.654 178.240 177.584 0.002 0.000 1.455 281 A CA 1.435 53.470 52.037 -0.005 0.000 0.730 281 A CB -1.480 17.515 19.000 -0.009 0.000 1.111 281 A HN 2.262 nan 8.150 nan 0.000 0.411 282 V N 1.944 121.863 119.914 0.009 0.000 2.555 282 V HA 0.471 4.596 4.120 0.007 0.000 0.283 282 V C -0.240 175.870 176.094 0.026 0.000 1.020 282 V CA 0.016 62.327 62.300 0.018 0.000 0.883 282 V CB 1.405 33.240 31.823 0.021 0.000 1.030 282 V HN 0.860 nan 8.190 nan 0.000 0.448 283 D N 4.026 124.444 120.400 0.031 0.000 2.493 283 D HA 0.191 4.835 4.640 0.007 0.000 0.240 283 D C 0.717 177.045 176.300 0.046 0.000 1.142 283 D CA 0.718 54.747 54.000 0.048 0.000 0.872 283 D CB 1.758 42.598 40.800 0.068 0.000 1.173 283 D HN 0.293 nan 8.370 nan 0.000 0.467 284 V N 4.092 124.010 119.914 0.007 0.000 3.013 284 V HA 0.009 4.134 4.120 0.007 0.000 0.238 284 V C 1.689 177.720 176.094 -0.104 0.000 1.161 284 V CA 0.595 62.891 62.300 -0.007 0.000 1.170 284 V CB -0.288 31.530 31.823 -0.008 0.000 0.917 284 V HN 0.760 nan 8.190 nan 0.000 0.478 285 I N -2.081 118.270 120.570 -0.364 0.000 3.861 285 I HA 0.318 4.493 4.170 0.007 0.000 0.329 285 I C 0.727 176.473 176.117 -0.619 0.000 1.321 285 I CA 0.290 61.090 61.300 -0.833 0.000 1.126 285 I CB -0.245 36.902 38.000 -1.422 0.000 1.018 285 I HN 0.244 nan 8.210 nan 0.000 0.407 286 H N 0.000 119.027 119.070 -0.072 0.000 2.539 286 H HA 0.000 4.560 4.556 0.007 0.000 0.296 286 H CA 0.000 56.052 56.048 0.006 0.000 1.023 286 H CB 0.000 29.756 29.762 -0.009 0.000 1.292 286 H HN 0.000 nan 8.280 nan 0.000 0.496