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 3fss_1_A DATA FIRST_RESID 70 DATA SEQUENCE TNTIFKLEGV SVLSPLRKKL DLVFYLSNVD GSPVITLLKG NDRELSIYQL DATA SEQUENCE NKNIKXASFL PVPEKPNLIY LFXTYTSCED NKFSEPVVXT LNKENTLNQF DATA SEQUENCE KKLGLLDSNV TDFEKCVEYI RKQAILTGFK ISNPFVXXXX XXXXXXKINS DATA SEQUENCE FHLQCHRGTK EGTLYFLPDH IIFGFKKPIL LLDASDIESI TYSSITRLTF DATA SEQUENCE NASLVTKDGE KYEFSXIDQT EYAKIDDYVK RK 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 70 T HA 0.000 nan 4.350 nan 0.000 0.228 70 T C 0.000 174.717 174.700 0.029 0.000 1.109 70 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 70 T CB 0.000 68.811 68.868 -0.094 0.000 0.612 71 N N 1.846 120.604 118.700 0.096 0.000 2.521 71 N HA 0.275 5.015 4.740 -0.000 0.000 0.236 71 N C -0.633 174.978 175.510 0.169 0.000 1.067 71 N CA 0.003 53.121 53.050 0.114 0.000 0.939 71 N CB 0.404 38.962 38.487 0.118 0.000 1.201 71 N HN 0.547 nan 8.380 nan 0.000 0.511 72 T N 5.286 119.916 114.554 0.126 0.000 2.794 72 T HA 0.219 4.568 4.350 -0.000 0.000 0.296 72 T C 1.735 176.548 174.700 0.188 0.000 0.949 72 T CA -0.473 61.724 62.100 0.161 0.000 1.101 72 T CB 0.746 69.662 68.868 0.080 0.000 0.905 72 T HN 0.320 nan 8.240 nan 0.000 0.516 73 I N 2.514 123.245 120.570 0.268 0.000 2.385 73 I HA 0.247 4.417 4.170 -0.000 0.000 0.244 73 I C 0.582 176.911 176.117 0.354 0.000 1.089 73 I CA 1.063 62.548 61.300 0.309 0.000 1.410 73 I CB -0.544 37.701 38.000 0.407 0.000 1.117 73 I HN 0.665 nan 8.210 nan 0.000 0.429 74 F N -0.001 120.061 119.950 0.187 0.000 2.741 74 F HA 0.710 5.237 4.527 -0.000 0.000 0.313 74 F C -1.189 174.724 175.800 0.188 0.000 1.153 74 F CA -1.474 56.592 58.000 0.110 0.000 0.931 74 F CB 1.160 40.168 39.000 0.013 0.000 1.335 74 F HN -0.270 nan 8.300 nan 0.000 0.460 75 K N 1.696 122.265 120.400 0.282 0.000 2.508 75 K HA 0.767 5.087 4.320 -0.000 0.000 0.260 75 K C -1.907 174.910 176.600 0.360 0.000 0.949 75 K CA -0.879 55.523 56.287 0.192 0.000 0.834 75 K CB 3.115 35.684 32.500 0.116 0.000 1.365 75 K HN 0.694 nan 8.250 nan 0.000 0.437 76 L N 2.457 123.849 121.223 0.282 0.000 2.406 76 L HA 0.278 4.618 4.340 -0.000 0.000 0.272 76 L C -0.172 176.786 176.870 0.146 0.000 0.980 76 L CA -0.756 54.238 54.840 0.257 0.000 0.831 76 L CB 1.875 44.112 42.059 0.296 0.000 1.253 76 L HN 0.707 nan 8.230 nan 0.000 0.406 77 E N 2.290 122.558 120.200 0.113 0.000 2.343 77 E HA 0.336 4.686 4.350 -0.000 0.000 0.269 77 E C 0.587 177.220 176.600 0.055 0.000 1.047 77 E CA -0.098 56.344 56.400 0.071 0.000 0.874 77 E CB 1.409 31.144 29.700 0.058 0.000 1.033 77 E HN 0.751 nan 8.360 nan 0.000 0.409 78 G N 1.727 110.550 108.800 0.038 0.000 2.338 78 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.296 78 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.296 78 G C 0.184 175.097 174.900 0.023 0.000 1.040 78 G CA 0.314 45.428 45.100 0.025 0.000 1.004 78 G HN 0.891 nan 8.290 nan 0.000 0.509 79 V N -1.887 118.045 119.914 0.030 0.000 2.461 79 V HA 0.737 4.857 4.120 -0.000 0.000 0.275 79 V C 0.769 176.868 176.094 0.008 0.000 1.047 79 V CA -0.331 61.985 62.300 0.027 0.000 0.955 79 V CB 1.567 33.421 31.823 0.051 0.000 0.988 79 V HN 0.507 nan 8.190 nan 0.000 0.471 80 S N 4.554 120.255 115.700 0.002 0.000 2.466 80 S HA 0.323 4.793 4.470 -0.000 0.000 0.286 80 S C 0.046 174.639 174.600 -0.011 0.000 1.221 80 S CA -0.312 57.885 58.200 -0.006 0.000 1.091 80 S CB 0.371 63.568 63.200 -0.006 0.000 0.956 80 S HN 0.732 nan 8.310 nan 0.000 0.501 81 V N 5.246 125.142 119.914 -0.030 0.000 2.481 81 V HA 0.301 4.421 4.120 -0.000 0.000 0.286 81 V C 0.684 176.737 176.094 -0.067 0.000 1.042 81 V CA -0.485 61.779 62.300 -0.060 0.000 0.928 81 V CB 1.510 33.280 31.823 -0.088 0.000 0.986 81 V HN 0.803 nan 8.190 nan 0.000 0.462 82 L N 3.709 124.880 121.223 -0.086 0.000 2.642 82 L HA 0.528 4.868 4.340 -0.000 0.000 0.233 82 L C 0.634 177.446 176.870 -0.096 0.000 1.077 82 L CA 0.970 55.765 54.840 -0.075 0.000 0.879 82 L CB 0.815 42.829 42.059 -0.075 0.000 1.151 82 L HN 0.687 nan 8.230 nan 0.000 0.495 83 S N -1.194 114.421 115.700 -0.141 0.000 2.537 83 S HA 0.520 4.990 4.470 -0.000 0.000 0.271 83 S C -2.658 171.809 174.600 -0.222 0.000 1.148 83 S CA -0.706 57.403 58.200 -0.153 0.000 0.868 83 S CB 1.650 64.797 63.200 -0.089 0.000 1.115 83 S HN 0.028 nan 8.310 nan 0.000 0.461 84 P HA 0.234 nan 4.420 nan 0.000 0.253 84 P C -0.030 176.956 177.300 -0.523 0.000 1.260 84 P CA 0.088 62.973 63.100 -0.359 0.000 0.800 84 P CB -0.477 30.991 31.700 -0.388 0.000 1.162 85 L N -3.577 117.357 121.223 -0.482 0.000 2.376 85 L HA 0.683 5.023 4.340 -0.000 0.000 0.258 85 L C -0.607 176.168 176.870 -0.158 0.000 1.013 85 L CA -1.464 53.204 54.840 -0.287 0.000 0.822 85 L CB 2.678 44.553 42.059 -0.308 0.000 1.388 85 L HN -0.402 nan 8.230 nan 0.000 0.413 86 R N 2.424 122.878 120.500 -0.076 0.000 2.287 86 R HA 0.574 4.914 4.340 -0.000 0.000 0.316 86 R C -1.441 174.841 176.300 -0.031 0.000 1.050 86 R CA -0.373 55.699 56.100 -0.047 0.000 0.983 86 R CB 0.648 30.936 30.300 -0.021 0.000 1.140 86 R HN 0.803 nan 8.270 nan 0.000 0.528 87 K N 2.822 123.199 120.400 -0.038 0.000 2.568 87 K HA 0.252 4.572 4.320 -0.000 0.000 0.273 87 K C -1.257 175.330 176.600 -0.022 0.000 0.951 87 K CA -1.007 55.267 56.287 -0.022 0.000 0.854 87 K CB 2.554 35.043 32.500 -0.018 0.000 1.424 87 K HN 0.276 nan 8.250 nan 0.000 0.427 88 K N 2.446 122.839 120.400 -0.011 0.000 2.312 88 K HA 0.410 4.730 4.320 -0.000 0.000 0.287 88 K C -0.533 176.064 176.600 -0.005 0.000 1.062 88 K CA -0.124 56.159 56.287 -0.007 0.000 0.934 88 K CB 0.431 32.930 32.500 -0.002 0.000 1.027 88 K HN 0.316 nan 8.250 nan 0.000 0.478 89 L N 1.765 122.985 121.223 -0.005 0.000 2.350 89 L HA 0.379 4.719 4.340 -0.000 0.000 0.260 89 L C -0.712 176.164 176.870 0.010 0.000 1.015 89 L CA -1.205 53.633 54.840 -0.003 0.000 0.821 89 L CB 2.159 44.206 42.059 -0.019 0.000 1.370 89 L HN 0.503 nan 8.230 nan 0.000 0.416 90 D N 2.557 122.964 120.400 0.013 0.000 2.274 90 D HA 0.342 4.982 4.640 -0.000 0.000 0.239 90 D C -0.540 175.776 176.300 0.027 0.000 1.104 90 D CA -0.161 53.856 54.000 0.028 0.000 0.840 90 D CB 2.478 43.294 40.800 0.025 0.000 1.100 90 D HN 0.263 nan 8.370 nan 0.000 0.477 91 L N 2.491 123.744 121.223 0.050 0.000 2.290 91 L HA 0.347 4.686 4.340 -0.000 0.000 0.284 91 L C -1.094 175.792 176.870 0.027 0.000 1.078 91 L CA -0.429 54.437 54.840 0.043 0.000 0.815 91 L CB 0.852 42.966 42.059 0.092 0.000 1.162 91 L HN 0.045 nan 8.230 nan 0.000 0.435 92 V N 5.845 125.759 119.914 0.001 0.000 2.483 92 V HA 0.332 4.452 4.120 -0.000 0.000 0.297 92 V C -0.704 175.391 176.094 0.002 0.000 1.027 92 V CA -0.459 61.844 62.300 0.005 0.000 0.855 92 V CB 1.520 33.375 31.823 0.053 0.000 0.995 92 V HN 0.596 nan 8.190 nan 0.000 0.424 93 F N 7.616 127.372 119.950 -0.324 0.000 2.388 93 F HA 0.767 5.294 4.527 -0.000 0.000 0.358 93 F C -0.512 175.243 175.800 -0.076 0.000 1.122 93 F CA -0.432 57.369 58.000 -0.332 0.000 1.056 93 F CB 0.725 39.257 39.000 -0.780 0.000 1.155 93 F HN 0.624 nan 8.300 nan 0.000 0.461 94 Y N 4.338 124.514 120.300 -0.208 0.000 2.644 94 Y HA 0.741 5.291 4.550 -0.000 0.000 0.338 94 Y C -2.048 173.790 175.900 -0.102 0.000 1.119 94 Y CA -1.884 56.187 58.100 -0.048 0.000 1.060 94 Y CB 1.069 39.503 38.460 -0.044 0.000 1.294 94 Y HN 0.361 nan 8.280 nan 0.000 0.472 95 L N 2.592 123.907 121.223 0.153 0.000 2.309 95 L HA 0.471 4.811 4.340 -0.000 0.000 0.282 95 L C 0.383 177.335 176.870 0.138 0.000 1.036 95 L CA -1.070 53.800 54.840 0.050 0.000 0.806 95 L CB 1.814 43.936 42.059 0.104 0.000 1.220 95 L HN 0.848 nan 8.230 nan 0.000 0.429 96 S N 1.708 117.429 115.700 0.035 0.000 2.549 96 S HA 0.031 4.501 4.470 -0.000 0.000 0.286 96 S C 1.130 175.785 174.600 0.092 0.000 1.314 96 S CA -0.485 57.775 58.200 0.101 0.000 1.062 96 S CB 0.394 63.613 63.200 0.032 0.000 0.865 96 S HN 0.636 nan 8.310 nan 0.000 0.498 97 N N 3.440 122.199 118.700 0.099 0.000 2.381 97 N HA -0.079 4.661 4.740 -0.000 0.000 0.182 97 N C 1.593 177.124 175.510 0.034 0.000 1.025 97 N CA 0.865 53.951 53.050 0.060 0.000 0.888 97 N CB -0.374 38.142 38.487 0.048 0.000 0.965 97 N HN 0.456 nan 8.380 nan 0.000 0.438 98 V N 1.480 121.408 119.914 0.024 0.000 2.255 98 V HA -0.161 3.959 4.120 -0.000 0.000 0.243 98 V C 1.256 177.352 176.094 0.004 0.000 1.038 98 V CA 2.172 64.474 62.300 0.004 0.000 1.008 98 V CB -0.289 31.524 31.823 -0.017 0.000 0.645 98 V HN 0.373 nan 8.190 nan 0.000 0.449 99 D N -2.078 118.324 120.400 0.004 0.000 2.539 99 D HA 0.251 4.891 4.640 -0.000 0.000 0.232 99 D C 1.341 177.649 176.300 0.013 0.000 1.256 99 D CA 0.640 54.643 54.000 0.005 0.000 0.810 99 D CB 0.408 41.205 40.800 -0.005 0.000 1.090 99 D HN 0.446 nan 8.370 nan 0.000 0.519 100 G N 0.198 109.010 108.800 0.021 0.000 2.184 100 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.264 100 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.264 100 G C 0.397 175.309 174.900 0.020 0.000 0.975 100 G CA 0.353 45.472 45.100 0.032 0.000 0.642 100 G HN 0.431 nan 8.290 nan 0.000 0.536 101 S N 2.696 118.393 115.700 -0.004 0.000 2.572 101 S HA 0.470 4.940 4.470 -0.000 0.000 0.279 101 S C -1.571 172.968 174.600 -0.101 0.000 1.341 101 S CA -0.298 57.885 58.200 -0.029 0.000 1.043 101 S CB 1.466 64.644 63.200 -0.037 0.000 0.887 101 S HN 0.430 nan 8.310 nan 0.000 0.516 102 P HA 0.336 nan 4.420 nan 0.000 0.278 102 P C -1.150 175.820 177.300 -0.549 0.000 1.238 102 P CA -0.352 62.535 63.100 -0.355 0.000 0.794 102 P CB 0.682 32.240 31.700 -0.236 0.000 0.955 103 V N 3.612 123.005 119.914 -0.869 0.000 2.789 103 V HA 0.478 4.598 4.120 -0.000 0.000 0.311 103 V C 0.367 175.882 176.094 -0.965 0.000 1.073 103 V CA -0.821 60.922 62.300 -0.928 0.000 0.921 103 V CB 1.937 33.009 31.823 -1.252 0.000 1.009 103 V HN 0.470 nan 8.190 nan 0.000 0.426 104 I N 0.470 120.635 120.570 -0.676 0.000 2.474 104 I HA 0.886 5.056 4.170 -0.000 0.000 0.294 104 I C -0.398 175.522 176.117 -0.327 0.000 1.005 104 I CA -0.178 60.862 61.300 -0.434 0.000 1.113 104 I CB 2.310 40.145 38.000 -0.274 0.000 1.289 104 I HN 0.504 nan 8.210 nan 0.000 0.436 105 T N 6.516 120.979 114.554 -0.151 0.000 2.893 105 T HA 0.633 4.983 4.350 -0.000 0.000 0.291 105 T C -0.519 174.143 174.700 -0.063 0.000 1.028 105 T CA -0.562 61.480 62.100 -0.097 0.000 0.995 105 T CB 1.965 70.848 68.868 0.025 0.000 1.051 105 T HN 0.459 nan 8.240 nan 0.000 0.470 106 L N 3.298 124.480 121.223 -0.069 0.000 2.343 106 L HA 0.590 4.930 4.340 -0.000 0.000 0.278 106 L C -0.883 175.972 176.870 -0.026 0.000 0.996 106 L CA -0.744 54.069 54.840 -0.045 0.000 0.831 106 L CB 1.160 43.178 42.059 -0.068 0.000 1.232 106 L HN 0.352 nan 8.230 nan 0.000 0.413 107 L N 3.184 124.400 121.223 -0.012 0.000 2.334 107 L HA 0.602 4.941 4.340 -0.000 0.000 0.273 107 L C -0.322 176.548 176.870 -0.001 0.000 1.013 107 L CA -0.787 54.050 54.840 -0.006 0.000 0.816 107 L CB 1.873 43.928 42.059 -0.006 0.000 1.278 107 L HN 0.366 nan 8.230 nan 0.000 0.431 108 K N 1.576 121.978 120.400 0.002 0.000 2.507 108 K HA 0.644 4.964 4.320 -0.000 0.000 0.253 108 K C 0.240 176.842 176.600 0.004 0.000 0.969 108 K CA 0.386 56.675 56.287 0.005 0.000 0.908 108 K CB 1.083 33.588 32.500 0.008 0.000 1.127 108 K HN 0.715 nan 8.250 nan 0.000 0.437 109 G N 4.153 112.954 108.800 0.003 0.000 2.622 109 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.307 109 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.307 109 G C 0.326 175.224 174.900 -0.003 0.000 1.226 109 G CA 0.624 45.724 45.100 0.001 0.000 0.997 109 G HN 0.853 nan 8.290 nan 0.000 0.551 110 N N 1.673 120.370 118.700 -0.005 0.000 2.270 110 N HA 0.190 4.930 4.740 -0.000 0.000 0.198 110 N C -0.441 175.065 175.510 -0.007 0.000 1.117 110 N CA 0.779 53.824 53.050 -0.009 0.000 0.845 110 N CB 0.186 38.667 38.487 -0.011 0.000 0.980 110 N HN 0.442 nan 8.380 nan 0.000 0.486 111 D N 1.310 121.709 120.400 -0.001 0.000 2.295 111 D HA 0.149 4.789 4.640 -0.000 0.000 0.248 111 D C -0.066 176.237 176.300 0.004 0.000 1.154 111 D CA -0.153 53.849 54.000 0.003 0.000 0.857 111 D CB 1.055 41.860 40.800 0.008 0.000 1.117 111 D HN 0.124 nan 8.370 nan 0.000 0.468 112 R N 2.428 122.930 120.500 0.004 0.000 2.309 112 R HA 0.068 4.407 4.340 -0.000 0.000 0.331 112 R C 0.894 177.204 176.300 0.016 0.000 1.116 112 R CA -0.163 55.938 56.100 0.002 0.000 0.970 112 R CB 0.754 31.055 30.300 0.002 0.000 1.024 112 R HN 0.299 nan 8.270 nan 0.000 0.472 113 E N 1.917 122.132 120.200 0.024 0.000 2.371 113 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 113 E C 0.232 176.911 176.600 0.131 0.000 1.012 113 E CA 0.452 56.896 56.400 0.073 0.000 0.860 113 E CB 0.401 30.136 29.700 0.059 0.000 0.811 113 E HN 0.418 nan 8.360 nan 0.000 0.502 114 L N -0.043 121.201 121.223 0.035 0.000 2.705 114 L HA 0.232 4.572 4.340 -0.000 0.000 0.260 114 L C -1.708 175.083 176.870 -0.132 0.000 0.921 114 L CA -0.162 54.679 54.840 0.001 0.000 0.948 114 L CB 1.792 43.812 42.059 -0.065 0.000 1.427 114 L HN -0.249 nan 8.230 nan 0.000 0.432 115 S N 5.434 121.010 115.700 -0.207 0.000 2.538 115 S HA 0.722 5.192 4.470 -0.000 0.000 0.288 115 S C -0.857 173.431 174.600 -0.521 0.000 1.108 115 S CA -0.493 57.474 58.200 -0.388 0.000 0.971 115 S CB 2.054 64.985 63.200 -0.448 0.000 1.041 115 S HN 0.485 nan 8.310 nan 0.000 0.483 116 I N 2.945 123.153 120.570 -0.604 0.000 2.447 116 I HA 0.417 4.587 4.170 -0.000 0.000 0.287 116 I C -1.216 174.552 176.117 -0.581 0.000 1.023 116 I CA -0.637 60.345 61.300 -0.531 0.000 1.083 116 I CB 1.113 38.833 38.000 -0.467 0.000 1.245 116 I HN 0.559 nan 8.210 nan 0.000 0.434 117 Y N 3.117 123.277 120.300 -0.233 0.000 2.392 117 Y HA 0.211 4.761 4.550 -0.000 0.000 0.323 117 Y C 0.593 176.350 175.900 -0.238 0.000 1.291 117 Y CA -0.683 57.273 58.100 -0.239 0.000 1.345 117 Y CB 0.655 39.020 38.460 -0.160 0.000 1.320 117 Y HN 0.627 nan 8.280 nan 0.000 0.518 118 Q N 0.045 119.820 119.800 -0.041 0.000 2.413 118 Q HA -0.238 4.102 4.340 -0.000 0.000 0.364 118 Q C -0.461 175.434 176.000 -0.176 0.000 1.359 118 Q CA 0.628 56.373 55.803 -0.096 0.000 1.097 118 Q CB -1.902 26.811 28.738 -0.042 0.000 1.286 118 Q HN 0.853 nan 8.270 nan 0.000 0.358 119 L N 0.551 121.579 121.223 -0.325 0.000 2.189 119 L HA -0.250 4.090 4.340 -0.000 0.000 0.214 119 L C 2.396 179.005 176.870 -0.435 0.000 1.097 119 L CA 1.805 56.308 54.840 -0.562 0.000 0.764 119 L CB -0.896 40.530 42.059 -1.055 0.000 0.900 119 L HN 0.722 nan 8.230 nan 0.000 0.436 120 N N 0.662 119.267 118.700 -0.159 0.000 2.443 120 N HA -0.199 4.541 4.740 -0.000 0.000 0.184 120 N C 1.358 176.874 175.510 0.010 0.000 1.037 120 N CA 1.205 54.274 53.050 0.031 0.000 0.896 120 N CB -0.051 38.484 38.487 0.080 0.000 0.959 120 N HN 0.456 nan 8.380 nan 0.000 0.442 121 K N -0.939 119.436 120.400 -0.040 0.000 2.436 121 K HA 0.226 4.546 4.320 -0.000 0.000 0.198 121 K C 0.661 177.242 176.600 -0.030 0.000 1.174 121 K CA -0.064 56.212 56.287 -0.018 0.000 0.951 121 K CB 0.459 32.952 32.500 -0.012 0.000 1.040 121 K HN -0.007 nan 8.250 nan 0.000 0.536 122 N N 0.400 119.057 118.700 -0.072 0.000 2.356 122 N HA 0.073 4.813 4.740 -0.000 0.000 0.178 122 N C -0.115 175.363 175.510 -0.053 0.000 1.075 122 N CA 0.380 53.401 53.050 -0.049 0.000 0.889 122 N CB 0.597 39.059 38.487 -0.043 0.000 0.999 122 N HN 0.013 nan 8.380 nan 0.000 0.464 123 I N 2.063 122.556 120.570 -0.128 0.000 2.352 123 I HA 0.105 4.275 4.170 -0.000 0.000 0.290 123 I C 0.816 176.927 176.117 -0.009 0.000 1.036 123 I CA -0.199 61.042 61.300 -0.099 0.000 1.336 123 I CB 0.295 38.156 38.000 -0.232 0.000 1.407 123 I HN -0.137 nan 8.210 nan 0.000 0.497 127 S N 0.600 116.349 115.700 0.081 0.000 2.535 127 S HA 0.748 5.218 4.470 -0.000 0.000 0.272 127 S C -1.487 173.099 174.600 -0.023 0.000 1.149 127 S CA -0.420 57.822 58.200 0.069 0.000 0.888 127 S CB 0.510 63.776 63.200 0.111 0.000 1.110 127 S HN 0.841 nan 8.310 nan 0.000 0.463 128 F N 3.386 123.425 119.950 0.148 0.000 2.427 128 F HA 0.567 5.094 4.527 -0.000 0.000 0.352 128 F C 0.251 176.135 175.800 0.141 0.000 1.100 128 F CA -0.138 57.951 58.000 0.149 0.000 1.191 128 F CB 0.781 39.874 39.000 0.156 0.000 1.128 128 F HN 0.331 nan 8.300 nan 0.000 0.533 129 L N 5.372 126.751 121.223 0.261 0.000 2.422 129 L HA 0.494 4.834 4.340 -0.000 0.000 0.264 129 L C -2.469 174.435 176.870 0.056 0.000 0.984 129 L CA -2.325 52.568 54.840 0.089 0.000 0.819 129 L CB 2.565 44.500 42.059 -0.207 0.000 1.330 129 L HN 0.334 nan 8.230 nan 0.000 0.410 130 P HA 0.085 nan 4.420 nan 0.000 0.271 130 P C -0.720 176.481 177.300 -0.164 0.000 1.218 130 P CA -0.231 62.756 63.100 -0.188 0.000 0.780 130 P CB 1.293 32.794 31.700 -0.333 0.000 0.901 131 V N 5.184 124.921 119.914 -0.296 0.000 2.406 131 V HA 0.185 4.305 4.120 -0.000 0.000 0.272 131 V C -1.975 174.017 176.094 -0.170 0.000 1.043 131 V CA -1.892 60.201 62.300 -0.345 0.000 0.915 131 V CB 0.564 32.037 31.823 -0.582 0.000 0.988 131 V HN 0.515 nan 8.190 nan 0.000 0.466 132 P HA 0.086 nan 4.420 nan 0.000 0.264 132 P C 0.448 177.741 177.300 -0.011 0.000 1.193 132 P CA 0.370 63.455 63.100 -0.026 0.000 0.763 132 P CB 0.182 31.887 31.700 0.008 0.000 0.810 133 E N 0.456 120.663 120.200 0.012 0.000 3.496 133 E HA -0.253 4.097 4.350 -0.000 0.000 0.300 133 E C -0.428 176.151 176.600 -0.035 0.000 0.877 133 E CA 0.928 57.326 56.400 -0.003 0.000 1.050 133 E CB -1.245 28.456 29.700 0.003 0.000 1.532 133 E HN 0.578 nan 8.360 nan 0.000 0.447 134 K N -0.335 120.025 120.400 -0.067 0.000 2.827 134 K HA 0.166 4.486 4.320 -0.000 0.000 0.186 134 K C -2.265 174.260 176.600 -0.125 0.000 1.093 134 K CA -1.357 54.871 56.287 -0.099 0.000 0.993 134 K CB 1.467 33.891 32.500 -0.127 0.000 1.199 134 K HN -0.133 nan 8.250 nan 0.000 0.598 135 P HA -0.113 nan 4.420 nan 0.000 0.230 135 P C 0.174 177.387 177.300 -0.145 0.000 1.158 135 P CA 0.900 63.942 63.100 -0.098 0.000 0.769 135 P CB 0.294 31.961 31.700 -0.055 0.000 0.807 136 N N -0.499 118.109 118.700 -0.153 0.000 2.461 136 N HA 0.091 4.831 4.740 -0.000 0.000 0.188 136 N C 0.678 176.029 175.510 -0.265 0.000 1.134 136 N CA 0.474 53.410 53.050 -0.190 0.000 0.878 136 N CB 0.064 38.467 38.487 -0.140 0.000 0.972 136 N HN 0.285 nan 8.380 nan 0.000 0.456 137 L N -0.079 120.981 121.223 -0.271 0.000 2.301 137 L HA 0.620 4.960 4.340 -0.000 0.000 0.264 137 L C -0.621 176.042 176.870 -0.345 0.000 1.016 137 L CA -0.879 53.772 54.840 -0.315 0.000 0.821 137 L CB 2.525 44.411 42.059 -0.288 0.000 1.346 137 L HN -0.167 nan 8.230 nan 0.000 0.429 138 I N -0.473 119.907 120.570 -0.318 0.000 2.827 138 I HA 0.408 4.578 4.170 -0.000 0.000 0.298 138 I C -1.460 174.582 176.117 -0.125 0.000 1.235 138 I CA -0.442 60.743 61.300 -0.191 0.000 1.021 138 I CB 2.672 40.667 38.000 -0.009 0.000 1.259 138 I HN 0.325 nan 8.210 nan 0.000 0.427 139 Y N 5.888 126.198 120.300 0.017 0.000 2.310 139 Y HA 0.500 5.050 4.550 -0.000 0.000 0.326 139 Y C -0.346 175.567 175.900 0.022 0.000 1.151 139 Y CA -0.564 57.504 58.100 -0.054 0.000 1.195 139 Y CB 1.374 39.712 38.460 -0.204 0.000 1.210 139 Y HN 0.303 nan 8.280 nan 0.000 0.483 140 L N 5.341 126.640 121.223 0.128 0.000 2.298 140 L HA 0.501 4.841 4.340 -0.000 0.000 0.284 140 L C -1.323 175.512 176.870 -0.059 0.000 1.013 140 L CA -0.680 54.101 54.840 -0.098 0.000 0.824 140 L CB 0.153 42.114 42.059 -0.162 0.000 1.221 140 L HN 0.533 nan 8.230 nan 0.000 0.418 144 Y N -1.353 118.861 120.300 -0.144 0.000 2.562 144 Y HA 0.741 5.291 4.550 -0.000 0.000 0.345 144 Y C 1.271 177.129 175.900 -0.070 0.000 1.045 144 Y CA -0.649 57.381 58.100 -0.117 0.000 1.028 144 Y CB 0.912 39.291 38.460 -0.135 0.000 1.297 144 Y HN 0.812 nan 8.280 nan 0.000 0.463 145 T N -1.656 112.943 114.554 0.075 0.000 2.851 145 T HA 0.224 4.574 4.350 -0.000 0.000 0.262 145 T C 0.501 175.262 174.700 0.103 0.000 1.043 145 T CA 1.039 63.159 62.100 0.032 0.000 1.140 145 T CB -0.541 68.345 68.868 0.029 0.000 0.872 145 T HN 1.058 nan 8.240 nan 0.000 0.446 146 S N -0.257 115.579 115.700 0.227 0.000 2.588 146 S HA 0.640 5.110 4.470 -0.000 0.000 0.269 146 S C -0.634 174.087 174.600 0.202 0.000 1.157 146 S CA -0.734 57.608 58.200 0.237 0.000 0.824 146 S CB 1.405 64.673 63.200 0.113 0.000 1.126 146 S HN 1.084 nan 8.310 nan 0.000 0.464 147 C N -0.307 119.063 119.300 0.116 0.000 3.108 147 C HA 0.819 5.279 4.460 -0.000 0.000 0.321 147 C C 0.059 175.067 174.990 0.030 0.000 1.357 147 C CA -0.751 58.237 59.018 -0.051 0.000 1.562 147 C CB 0.553 28.154 27.740 -0.231 0.000 2.003 147 C HN 1.152 nan 8.230 nan 0.000 0.460 148 E N 0.899 121.109 120.200 0.017 0.000 2.529 148 E HA 0.044 4.394 4.350 -0.000 0.000 0.259 148 E C 0.038 176.662 176.600 0.040 0.000 0.966 148 E CA 1.067 57.538 56.400 0.117 0.000 0.937 148 E CB 0.055 29.815 29.700 0.100 0.000 0.923 148 E HN 0.686 nan 8.360 nan 0.000 0.468 149 D N 3.287 123.711 120.400 0.041 0.000 2.955 149 D HA -0.283 4.357 4.640 -0.000 0.000 0.226 149 D C -0.444 175.835 176.300 -0.036 0.000 1.178 149 D CA 1.403 55.399 54.000 -0.008 0.000 0.808 149 D CB -1.655 39.129 40.800 -0.027 0.000 1.099 149 D HN 0.876 nan 8.370 nan 0.000 0.421 150 N N -1.051 117.644 118.700 -0.010 0.000 2.716 150 N HA -0.287 4.453 4.740 -0.000 0.000 0.250 150 N C 0.878 176.337 175.510 -0.085 0.000 1.033 150 N CA 0.973 54.017 53.050 -0.009 0.000 0.727 150 N CB -0.485 37.999 38.487 -0.006 0.000 0.950 150 N HN 0.460 nan 8.380 nan 0.000 0.541 151 K N -0.718 119.579 120.400 -0.171 0.000 2.288 151 K HA 0.046 4.366 4.320 -0.000 0.000 0.201 151 K C -0.072 176.040 176.600 -0.813 0.000 1.048 151 K CA 0.954 56.936 56.287 -0.509 0.000 0.956 151 K CB 0.180 32.313 32.500 -0.612 0.000 0.746 151 K HN 0.207 nan 8.250 nan 0.000 0.461 152 F N -2.046 117.939 119.950 0.058 0.000 2.662 152 F HA 0.117 4.644 4.527 -0.000 0.000 0.312 152 F C 0.788 176.702 175.800 0.189 0.000 1.113 152 F CA -0.993 57.069 58.000 0.102 0.000 0.951 152 F CB 1.772 40.833 39.000 0.103 0.000 1.344 152 F HN -0.223 nan 8.300 nan 0.000 0.462 153 S N -2.206 113.700 115.700 0.343 0.000 2.663 153 S HA 0.213 4.683 4.470 -0.000 0.000 0.247 153 S C 0.083 174.651 174.600 -0.053 0.000 1.074 153 S CA -0.284 57.989 58.200 0.120 0.000 0.955 153 S CB -0.002 63.219 63.200 0.034 0.000 0.901 153 S HN 0.486 nan 8.310 nan 0.000 0.505 154 E N 3.299 123.543 120.200 0.075 0.000 2.418 154 E HA 0.278 4.628 4.350 -0.000 0.000 0.261 154 E C -2.561 174.013 176.600 -0.044 0.000 1.070 154 E CA -1.618 54.779 56.400 -0.005 0.000 0.931 154 E CB -0.041 29.682 29.700 0.038 0.000 0.954 154 E HN 0.239 nan 8.360 nan 0.000 0.439 155 P HA -0.060 nan 4.420 nan 0.000 0.267 155 P C -0.467 176.746 177.300 -0.146 0.000 1.200 155 P CA 0.063 63.024 63.100 -0.231 0.000 0.772 155 P CB 0.432 31.901 31.700 -0.385 0.000 0.855 156 V N 3.902 123.722 119.914 -0.156 0.000 2.508 156 V HA 0.142 4.262 4.120 -0.000 0.000 0.281 156 V C 0.753 176.668 176.094 -0.297 0.000 1.041 156 V CA 0.460 62.641 62.300 -0.197 0.000 1.016 156 V CB 0.702 32.418 31.823 -0.178 0.000 0.984 156 V HN 0.270 nan 8.190 nan 0.000 0.478 160 L N 3.381 124.592 121.223 -0.021 0.000 2.292 160 L HA 0.519 4.859 4.340 -0.000 0.000 0.284 160 L C 0.834 177.613 176.870 -0.153 0.000 1.065 160 L CA -0.922 53.901 54.840 -0.028 0.000 0.806 160 L CB 0.752 42.861 42.059 0.083 0.000 1.175 160 L HN 0.526 nan 8.230 nan 0.000 0.431 161 N N 3.011 121.628 118.700 -0.139 0.000 2.430 161 N HA 0.047 4.787 4.740 -0.000 0.000 0.265 161 N C 0.597 175.942 175.510 -0.276 0.000 1.100 161 N CA -0.011 52.923 53.050 -0.194 0.000 0.961 161 N CB 1.253 39.667 38.487 -0.122 0.000 1.075 161 N HN 0.608 nan 8.380 nan 0.000 0.478 162 K N 2.631 122.750 120.400 -0.468 0.000 2.002 162 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 162 K C 1.242 177.711 176.600 -0.218 0.000 1.048 162 K CA 1.410 57.266 56.287 -0.720 0.000 0.930 162 K CB 0.056 31.973 32.500 -0.971 0.000 0.714 162 K HN 0.522 nan 8.250 nan 0.000 0.438 163 E N 1.330 121.436 120.200 -0.156 0.000 2.106 163 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 163 E C 1.655 178.227 176.600 -0.048 0.000 0.984 163 E CA 1.385 57.745 56.400 -0.066 0.000 0.806 163 E CB -0.197 29.465 29.700 -0.063 0.000 0.750 163 E HN 0.217 nan 8.360 nan 0.000 0.458 164 N N -1.079 117.582 118.700 -0.065 0.000 2.120 164 N HA -0.122 4.617 4.740 -0.000 0.000 0.188 164 N C 1.509 176.994 175.510 -0.042 0.000 1.024 164 N CA 2.080 55.105 53.050 -0.041 0.000 0.852 164 N CB -0.306 38.157 38.487 -0.039 0.000 1.003 164 N HN 0.107 nan 8.380 nan 0.000 0.424 165 T N 0.739 115.254 114.554 -0.066 0.000 2.684 165 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 165 T C 1.725 176.284 174.700 -0.234 0.000 1.036 165 T CA 1.057 63.062 62.100 -0.159 0.000 1.148 165 T CB -0.448 68.374 68.868 -0.076 0.000 0.863 165 T HN 0.154 nan 8.240 nan 0.000 0.436 166 L N 2.122 123.297 121.223 -0.081 0.000 2.012 166 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 166 L C 2.142 179.015 176.870 0.004 0.000 1.073 166 L CA 1.851 56.667 54.840 -0.040 0.000 0.748 166 L CB -1.134 40.938 42.059 0.021 0.000 0.891 166 L HN 0.226 nan 8.230 nan 0.000 0.431 167 N N -0.995 117.707 118.700 0.003 0.000 2.036 167 N HA -0.255 4.485 4.740 -0.000 0.000 0.195 167 N C 1.867 177.410 175.510 0.056 0.000 1.037 167 N CA 2.010 55.074 53.050 0.023 0.000 0.855 167 N CB -0.167 38.327 38.487 0.011 0.000 1.033 167 N HN 0.513 nan 8.380 nan 0.000 0.423 168 Q N -1.310 118.531 119.800 0.067 0.000 2.096 168 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 168 Q C 1.723 177.877 176.000 0.256 0.000 0.982 168 Q CA 1.174 57.061 55.803 0.141 0.000 0.850 168 Q CB -0.235 28.598 28.738 0.158 0.000 0.901 168 Q HN 0.433 nan 8.270 nan 0.000 0.422 169 F N 1.336 121.255 119.950 -0.052 0.000 2.171 169 F HA -0.123 4.404 4.527 0.000 0.000 0.300 169 F C 2.082 177.812 175.800 -0.118 0.000 1.090 169 F CA 0.987 58.906 58.000 -0.135 0.000 1.293 169 F CB -0.355 38.515 39.000 -0.217 0.000 1.013 169 F HN -0.003 nan 8.300 nan 0.000 0.486 170 K N 0.211 120.679 120.400 0.114 0.000 2.057 170 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 170 K C 1.940 178.553 176.600 0.022 0.000 1.049 170 K CA 1.401 57.711 56.287 0.038 0.000 0.931 170 K CB -0.193 32.326 32.500 0.031 0.000 0.714 170 K HN 0.167 nan 8.250 nan 0.000 0.440 171 K N 0.647 121.072 120.400 0.042 0.000 2.288 171 K HA -0.014 4.306 4.320 -0.000 0.000 0.201 171 K C 1.662 178.273 176.600 0.019 0.000 1.048 171 K CA 0.668 56.973 56.287 0.030 0.000 0.956 171 K CB 0.096 32.620 32.500 0.041 0.000 0.746 171 K HN 0.097 nan 8.250 nan 0.000 0.461 172 L N -0.258 120.972 121.223 0.011 0.000 2.599 172 L HA 0.077 4.417 4.340 -0.000 0.000 0.230 172 L C 1.058 177.888 176.870 -0.066 0.000 1.141 172 L CA 0.336 55.159 54.840 -0.027 0.000 0.877 172 L CB -0.092 41.929 42.059 -0.063 0.000 1.009 172 L HN 0.398 nan 8.230 nan 0.000 0.447 173 G N 0.086 108.849 108.800 -0.061 0.000 2.143 173 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.248 173 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.248 173 G C 0.752 175.581 174.900 -0.118 0.000 0.991 173 G CA 0.408 45.468 45.100 -0.067 0.000 0.689 173 G HN 0.351 nan 8.290 nan 0.000 0.522 174 L N -1.252 119.845 121.223 -0.210 0.000 2.270 174 L HA 0.412 4.752 4.340 -0.000 0.000 0.210 174 L C 1.268 178.001 176.870 -0.229 0.000 1.104 174 L CA 0.697 55.326 54.840 -0.351 0.000 0.804 174 L CB 0.002 41.556 42.059 -0.843 0.000 0.937 174 L HN 0.234 nan 8.230 nan 0.000 0.450 175 L N -0.849 120.299 121.223 -0.124 0.000 2.409 175 L HA 0.329 4.669 4.340 -0.000 0.000 0.262 175 L C -0.821 176.031 176.870 -0.031 0.000 0.992 175 L CA -0.886 53.919 54.840 -0.057 0.000 0.817 175 L CB 2.548 44.599 42.059 -0.013 0.000 1.350 175 L HN -0.169 nan 8.230 nan 0.000 0.411 176 D N 0.076 120.462 120.400 -0.024 0.000 2.423 176 D HA -0.002 4.638 4.640 -0.000 0.000 0.238 176 D C 1.236 177.531 176.300 -0.007 0.000 1.142 176 D CA 0.422 54.413 54.000 -0.015 0.000 0.884 176 D CB 1.234 42.026 40.800 -0.013 0.000 1.199 176 D HN 0.578 nan 8.370 nan 0.000 0.438 177 S N 2.125 117.822 115.700 -0.005 0.000 2.440 177 S HA -0.220 4.250 4.470 -0.000 0.000 0.238 177 S C 1.198 175.798 174.600 -0.001 0.000 1.010 177 S CA 1.155 59.355 58.200 -0.001 0.000 0.972 177 S CB -0.421 62.779 63.200 -0.001 0.000 0.774 177 S HN 0.627 nan 8.310 nan 0.000 0.501 178 N N 0.530 119.229 118.700 -0.003 0.000 2.398 178 N HA 0.194 4.934 4.740 -0.000 0.000 0.188 178 N C -0.678 174.831 175.510 -0.002 0.000 1.122 178 N CA -0.130 52.919 53.050 -0.002 0.000 0.866 178 N CB 0.317 38.802 38.487 -0.003 0.000 0.970 178 N HN 0.202 nan 8.380 nan 0.000 0.462 179 V N 1.153 121.065 119.914 -0.003 0.000 2.572 179 V HA 0.020 4.140 4.120 -0.000 0.000 0.291 179 V C 1.330 177.425 176.094 0.001 0.000 1.039 179 V CA 0.649 62.947 62.300 -0.004 0.000 1.055 179 V CB 1.239 33.057 31.823 -0.007 0.000 0.969 179 V HN 0.347 nan 8.190 nan 0.000 0.482 180 T N -1.141 113.414 114.554 0.002 0.000 2.975 180 T HA 0.131 4.481 4.350 -0.000 0.000 0.261 180 T C 0.267 174.979 174.700 0.020 0.000 0.984 180 T CA -0.216 61.889 62.100 0.009 0.000 0.911 180 T CB 0.221 69.093 68.868 0.006 0.000 1.127 180 T HN 0.521 nan 8.240 nan 0.000 0.514 181 D N 1.096 121.503 120.400 0.012 0.000 2.347 181 D HA 0.255 4.895 4.640 -0.000 0.000 0.235 181 D C 0.513 176.823 176.300 0.017 0.000 1.149 181 D CA -1.216 52.796 54.000 0.021 0.000 0.850 181 D CB 0.738 41.537 40.800 -0.002 0.000 1.061 181 D HN 0.071 nan 8.370 nan 0.000 0.487 182 F N 4.010 123.910 119.950 -0.084 0.000 2.236 182 F HA -0.181 4.346 4.527 -0.000 0.000 0.302 182 F C 1.706 177.421 175.800 -0.141 0.000 1.073 182 F CA 1.327 59.252 58.000 -0.125 0.000 1.336 182 F CB 0.338 39.256 39.000 -0.136 0.000 1.040 182 F HN 0.387 nan 8.300 nan 0.000 0.507 183 E N 0.587 120.665 120.200 -0.202 0.000 2.267 183 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 183 E C 2.022 178.431 176.600 -0.318 0.000 0.998 183 E CA 0.730 56.950 56.400 -0.299 0.000 0.830 183 E CB -0.298 29.335 29.700 -0.110 0.000 0.751 183 E HN 0.449 nan 8.360 nan 0.000 0.491 184 K N 0.121 120.379 120.400 -0.237 0.000 2.148 184 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 184 K C 2.245 178.740 176.600 -0.176 0.000 1.050 184 K CA 0.608 56.801 56.287 -0.157 0.000 0.942 184 K CB -0.646 31.803 32.500 -0.084 0.000 0.724 184 K HN 0.205 nan 8.250 nan 0.000 0.446 185 C N 0.528 119.607 119.300 -0.370 0.000 2.453 185 C HA -0.053 4.407 4.460 -0.000 0.000 0.277 185 C C 2.865 177.629 174.990 -0.377 0.000 1.262 185 C CA 0.304 59.100 59.018 -0.370 0.000 1.718 185 C CB -0.764 26.461 27.740 -0.858 0.000 2.031 185 C HN 0.162 nan 8.230 nan 0.000 0.480 186 V N 1.096 120.561 119.914 -0.748 0.000 2.287 186 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 186 V C 2.398 178.325 176.094 -0.279 0.000 1.053 186 V CA 2.125 64.017 62.300 -0.680 0.000 1.027 186 V CB -0.813 30.502 31.823 -0.847 0.000 0.646 186 V HN 0.604 nan 8.190 nan 0.000 0.447 187 E N -0.957 119.117 120.200 -0.211 0.000 2.085 187 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 187 E C 2.109 178.663 176.600 -0.076 0.000 0.994 187 E CA 1.895 58.229 56.400 -0.110 0.000 0.801 187 E CB -0.319 29.329 29.700 -0.086 0.000 0.743 187 E HN 0.769 nan 8.360 nan 0.000 0.453 188 Y N 1.305 121.512 120.300 -0.154 0.000 2.128 188 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 188 Y C 1.995 177.767 175.900 -0.213 0.000 1.154 188 Y CA 1.624 59.618 58.100 -0.177 0.000 1.149 188 Y CB -0.165 38.181 38.460 -0.190 0.000 0.976 188 Y HN -0.056 nan 8.280 nan 0.000 0.505 189 I N 0.058 120.567 120.570 -0.101 0.000 2.226 189 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 189 I C 2.514 178.530 176.117 -0.168 0.000 1.100 189 I CA 1.480 62.681 61.300 -0.164 0.000 1.374 189 I CB -0.418 37.678 38.000 0.160 0.000 1.057 189 I HN 0.172 nan 8.210 nan 0.000 0.413 190 R N 0.868 121.328 120.500 -0.066 0.000 2.091 190 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 190 R C 2.299 178.482 176.300 -0.195 0.000 1.136 190 R CA 1.357 57.406 56.100 -0.085 0.000 0.959 190 R CB -0.297 29.995 30.300 -0.014 0.000 0.856 190 R HN 0.349 nan 8.270 nan 0.000 0.437 191 K N 0.305 120.568 120.400 -0.229 0.000 2.032 191 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 191 K C 2.213 178.637 176.600 -0.293 0.000 1.048 191 K CA 1.485 57.627 56.287 -0.241 0.000 0.927 191 K CB -0.092 32.255 32.500 -0.254 0.000 0.712 191 K HN -0.017 nan 8.250 nan 0.000 0.441 192 Q N 0.799 120.337 119.800 -0.437 0.000 2.124 192 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 192 Q C 1.822 177.679 176.000 -0.238 0.000 0.977 192 Q CA 1.901 57.461 55.803 -0.405 0.000 0.850 192 Q CB -0.281 28.070 28.738 -0.645 0.000 0.901 192 Q HN 0.330 nan 8.270 nan 0.000 0.429 193 A N 0.043 122.649 122.820 -0.355 0.000 1.877 193 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 193 A C 2.113 179.469 177.584 -0.379 0.000 1.186 193 A CA 1.581 53.221 52.037 -0.663 0.000 0.620 193 A CB -0.762 17.509 19.000 -1.215 0.000 0.822 193 A HN 0.462 nan 8.150 nan 0.000 0.443 194 I N -0.342 120.076 120.570 -0.252 0.000 2.226 194 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 194 I C 2.285 178.372 176.117 -0.049 0.000 1.100 194 I CA 1.034 62.260 61.300 -0.123 0.000 1.374 194 I CB -0.375 37.565 38.000 -0.098 0.000 1.057 194 I HN 0.263 nan 8.210 nan 0.000 0.413 195 L N 0.377 121.566 121.223 -0.056 0.000 2.187 195 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 195 L C 2.242 179.149 176.870 0.061 0.000 1.100 195 L CA 1.861 56.698 54.840 -0.006 0.000 0.765 195 L CB -0.713 41.330 42.059 -0.026 0.000 0.904 195 L HN 0.475 nan 8.230 nan 0.000 0.437 196 T N -4.758 109.868 114.554 0.119 0.000 3.085 196 T HA 0.384 4.734 4.350 -0.000 0.000 0.264 196 T C 1.125 175.977 174.700 0.253 0.000 1.019 196 T CA 0.273 62.502 62.100 0.216 0.000 0.910 196 T CB 0.900 69.990 68.868 0.369 0.000 1.059 196 T HN 0.380 nan 8.240 nan 0.000 0.542 197 G N 1.465 110.382 108.800 0.195 0.000 2.134 197 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.209 197 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.209 197 G C -0.242 174.841 174.900 0.304 0.000 0.993 197 G CA 0.013 45.229 45.100 0.193 0.000 0.669 197 G HN 0.935 nan 8.290 nan 0.000 0.519 198 F N -1.517 118.467 119.950 0.057 0.000 2.824 198 F HA 0.927 5.454 4.527 -0.000 0.000 0.330 198 F C -0.583 175.253 175.800 0.060 0.000 1.175 198 F CA -2.133 55.900 58.000 0.055 0.000 0.974 198 F CB 1.317 40.349 39.000 0.054 0.000 1.430 198 F HN 0.114 nan 8.300 nan 0.000 0.507 199 K N 1.403 121.798 120.400 -0.007 0.000 2.482 199 K HA 0.667 4.987 4.320 -0.000 0.000 0.251 199 K C -2.079 174.505 176.600 -0.026 0.000 0.936 199 K CA -0.575 55.656 56.287 -0.093 0.000 0.791 199 K CB 1.982 34.499 32.500 0.028 0.000 1.213 199 K HN 0.803 nan 8.250 nan 0.000 0.428 200 I N 3.746 124.266 120.570 -0.084 0.000 2.355 200 I HA 0.159 4.328 4.170 -0.000 0.000 0.288 200 I C 0.311 176.487 176.117 0.099 0.000 0.999 200 I CA -0.637 60.677 61.300 0.023 0.000 1.163 200 I CB 1.873 39.868 38.000 -0.007 0.000 1.316 200 I HN 0.669 nan 8.210 nan 0.000 0.454 201 S N 3.992 119.769 115.700 0.128 0.000 2.681 201 S HA 0.394 4.864 4.470 -0.000 0.000 0.270 201 S C -0.036 174.716 174.600 0.252 0.000 1.209 201 S CA -0.599 57.696 58.200 0.158 0.000 0.988 201 S CB 1.543 64.826 63.200 0.139 0.000 1.006 201 S HN 0.652 nan 8.310 nan 0.000 0.558 202 N N 0.661 119.494 118.700 0.222 0.000 2.673 202 N HA 0.346 5.086 4.740 -0.000 0.000 0.265 202 N C -2.265 173.370 175.510 0.209 0.000 1.709 202 N CA -1.790 51.419 53.050 0.266 0.000 0.792 202 N CB 0.967 39.571 38.487 0.195 0.000 1.286 202 N HN 0.334 nan 8.380 nan 0.000 0.506 203 P HA -0.014 nan 4.420 nan 0.000 0.225 203 P C 0.596 177.848 177.300 -0.079 0.000 1.148 203 P CA 0.802 63.923 63.100 0.036 0.000 0.779 203 P CB -0.005 31.678 31.700 -0.028 0.000 0.780 204 F N -0.912 119.133 119.950 0.157 0.000 2.765 204 F HA 0.099 4.626 4.527 -0.000 0.000 0.302 204 F C 1.329 177.202 175.800 0.122 0.000 1.111 204 F CA 0.094 58.191 58.000 0.162 0.000 1.359 204 F CB 0.114 39.234 39.000 0.201 0.000 1.097 204 F HN -0.296 nan 8.300 nan 0.000 0.577 217 I N 0.606 121.183 120.570 0.012 0.000 2.603 217 I HA 0.316 4.486 4.170 -0.000 0.000 0.300 217 I C -0.526 175.605 176.117 0.023 0.000 1.017 217 I CA -1.209 60.103 61.300 0.020 0.000 1.098 217 I CB 1.824 39.836 38.000 0.020 0.000 1.279 217 I HN 0.234 nan 8.210 nan 0.000 0.437 218 N N 3.031 121.764 118.700 0.056 0.000 2.420 218 N HA 0.249 4.989 4.740 -0.000 0.000 0.249 218 N C -0.958 174.634 175.510 0.137 0.000 1.033 218 N CA 0.007 53.101 53.050 0.074 0.000 0.944 218 N CB 0.859 39.399 38.487 0.088 0.000 1.113 218 N HN 0.552 nan 8.380 nan 0.000 0.502 219 S N 2.532 118.205 115.700 -0.045 0.000 2.616 219 S HA 0.684 5.154 4.470 -0.000 0.000 0.277 219 S C -0.675 173.986 174.600 0.102 0.000 1.234 219 S CA -0.515 57.595 58.200 -0.151 0.000 1.028 219 S CB 0.255 63.020 63.200 -0.725 0.000 0.988 219 S HN 0.533 nan 8.310 nan 0.000 0.522 220 F N -0.681 119.386 119.950 0.196 0.000 2.662 220 F HA 0.820 5.347 4.527 -0.000 0.000 0.312 220 F C -0.712 175.378 175.800 0.483 0.000 1.113 220 F CA -1.284 56.923 58.000 0.345 0.000 0.951 220 F CB 1.008 40.061 39.000 0.088 0.000 1.344 220 F HN 0.736 nan 8.300 nan 0.000 0.462 221 H N 0.544 119.847 119.070 0.388 0.000 2.946 221 H HA 0.899 5.455 4.556 -0.000 0.000 0.365 221 H C -1.618 173.746 175.328 0.060 0.000 1.197 221 H CA -1.349 54.714 56.048 0.024 0.000 1.131 221 H CB 2.176 31.664 29.762 -0.458 0.000 1.849 221 H HN 1.034 nan 8.280 nan 0.000 0.555 222 L N -1.666 119.604 121.223 0.078 0.000 2.622 222 L HA 0.502 4.842 4.340 -0.000 0.000 0.258 222 L C -1.278 175.609 176.870 0.028 0.000 0.996 222 L CA -1.140 53.738 54.840 0.064 0.000 0.858 222 L CB 2.050 44.180 42.059 0.119 0.000 1.449 222 L HN 0.600 nan 8.230 nan 0.000 0.411 223 Q N 1.172 120.992 119.800 0.033 0.000 2.243 223 Q HA 0.706 5.046 4.340 -0.000 0.000 0.252 223 Q C -0.254 175.796 176.000 0.083 0.000 0.909 223 Q CA -0.168 55.653 55.803 0.031 0.000 0.922 223 Q CB 1.991 30.744 28.738 0.025 0.000 1.215 223 Q HN 1.055 nan 8.270 nan 0.000 0.427 224 C N -0.198 119.188 119.300 0.144 0.000 3.293 224 C HA 0.663 5.122 4.460 -0.000 0.000 0.362 224 C C -0.896 174.265 174.990 0.286 0.000 1.539 224 C CA -0.900 58.257 59.018 0.231 0.000 1.201 224 C CB 1.066 28.923 27.740 0.195 0.000 1.770 224 C HN 0.871 nan 8.230 nan 0.000 0.440 225 H N -0.478 118.699 119.070 0.178 0.000 2.499 225 H HA 0.703 5.258 4.556 -0.000 0.000 0.340 225 H C 0.153 175.526 175.328 0.074 0.000 1.148 225 H CA -0.295 55.852 56.048 0.166 0.000 1.215 225 H CB 1.098 30.913 29.762 0.088 0.000 1.529 225 H HN 0.720 nan 8.280 nan 0.000 0.510 226 R N 1.869 122.419 120.500 0.083 0.000 3.130 226 R HA 0.359 4.699 4.340 -0.000 0.000 0.348 226 R C -0.175 176.100 176.300 -0.042 0.000 1.241 226 R CA 0.349 56.348 56.100 -0.169 0.000 1.141 226 R CB -0.482 29.534 30.300 -0.474 0.000 1.453 226 R HN 1.010 nan 8.270 nan 0.000 0.590 227 G N -0.489 108.347 108.800 0.060 0.000 2.254 227 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.193 227 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.193 227 G C 0.522 175.523 174.900 0.169 0.000 1.233 227 G CA -0.008 45.133 45.100 0.068 0.000 1.290 227 G HN 0.189 nan 8.290 nan 0.000 0.517 228 T N -0.565 114.084 114.554 0.158 0.000 3.067 228 T HA 0.297 4.647 4.350 -0.000 0.000 0.257 228 T C 0.847 175.713 174.700 0.278 0.000 1.105 228 T CA 1.496 63.728 62.100 0.221 0.000 1.104 228 T CB -0.203 68.736 68.868 0.118 0.000 0.925 228 T HN 0.834 nan 8.240 nan 0.000 0.498 229 K N 1.855 122.357 120.400 0.170 0.000 2.211 229 K HA 0.511 4.831 4.320 -0.000 0.000 0.275 229 K C -0.352 176.191 176.600 -0.096 0.000 1.024 229 K CA -0.733 55.588 56.287 0.057 0.000 0.887 229 K CB 1.619 34.177 32.500 0.096 0.000 1.084 229 K HN 0.223 nan 8.250 nan 0.000 0.463 230 E N 1.814 121.821 120.200 -0.322 0.000 2.366 230 E HA 0.358 4.708 4.350 -0.000 0.000 0.266 230 E C -0.332 176.204 176.600 -0.108 0.000 1.051 230 E CA -0.397 55.768 56.400 -0.392 0.000 0.884 230 E CB 0.725 30.199 29.700 -0.377 0.000 1.006 230 E HN 0.818 nan 8.360 nan 0.000 0.417 231 G N 1.341 110.101 108.800 -0.065 0.000 2.663 231 G HA2 0.357 4.317 3.960 -0.000 0.000 0.299 231 G HA3 0.357 4.317 3.960 -0.000 0.000 0.299 231 G C -1.320 173.347 174.900 -0.388 0.000 1.372 231 G CA -0.579 44.251 45.100 -0.450 0.000 0.781 231 G HN 0.442 nan 8.290 nan 0.000 0.491 232 T N 0.780 114.946 114.554 -0.647 0.000 2.779 232 T HA 0.492 4.842 4.350 -0.000 0.000 0.280 232 T C -0.862 173.535 174.700 -0.505 0.000 0.987 232 T CA -0.273 61.543 62.100 -0.473 0.000 0.966 232 T CB 1.520 70.084 68.868 -0.505 0.000 0.933 232 T HN 0.339 nan 8.240 nan 0.000 0.442 233 L N 4.569 125.630 121.223 -0.270 0.000 2.264 233 L HA 0.475 4.815 4.340 -0.000 0.000 0.289 233 L C -1.344 175.304 176.870 -0.370 0.000 1.044 233 L CA -0.642 54.040 54.840 -0.265 0.000 0.807 233 L CB -0.007 41.925 42.059 -0.212 0.000 1.192 233 L HN 0.594 nan 8.230 nan 0.000 0.425 234 Y N 4.825 124.911 120.300 -0.356 0.000 2.331 234 Y HA 0.436 4.986 4.550 -0.000 0.000 0.338 234 Y C -0.565 175.018 175.900 -0.529 0.000 0.992 234 Y CA -0.180 57.789 58.100 -0.219 0.000 1.121 234 Y CB 1.161 39.540 38.460 -0.135 0.000 1.184 234 Y HN 0.395 nan 8.280 nan 0.000 0.469 235 F N 4.832 124.536 119.950 -0.409 0.000 2.308 235 F HA 0.460 4.987 4.527 -0.000 0.000 0.370 235 F C -0.409 175.206 175.800 -0.309 0.000 1.100 235 F CA -0.531 57.017 58.000 -0.754 0.000 1.108 235 F CB 0.413 38.345 39.000 -1.780 0.000 1.293 235 F HN 0.204 nan 8.300 nan 0.000 0.478 236 L N 4.159 125.428 121.223 0.077 0.000 2.331 236 L HA 0.491 4.831 4.340 -0.000 0.000 0.268 236 L C -1.557 175.459 176.870 0.242 0.000 1.015 236 L CA -2.099 52.824 54.840 0.139 0.000 0.807 236 L CB 1.132 43.270 42.059 0.131 0.000 1.293 236 L HN 0.197 nan 8.230 nan 0.000 0.451 237 P HA -0.141 nan 4.420 nan 0.000 0.216 237 P C 0.289 177.609 177.300 0.035 0.000 1.153 237 P CA 1.365 64.515 63.100 0.083 0.000 0.858 237 P CB 0.234 31.961 31.700 0.045 0.000 0.789 238 D N -3.918 116.497 120.400 0.026 0.000 2.441 238 D HA 0.115 4.755 4.640 -0.000 0.000 0.210 238 D C 0.125 176.171 176.300 -0.424 0.000 1.102 238 D CA 0.355 54.245 54.000 -0.184 0.000 0.840 238 D CB 0.263 40.923 40.800 -0.232 0.000 0.990 238 D HN 0.302 nan 8.370 nan 0.000 0.505 239 H N -1.031 118.093 119.070 0.089 0.000 3.012 239 H HA 0.508 5.064 4.556 -0.000 0.000 0.367 239 H C -0.662 174.653 175.328 -0.022 0.000 1.211 239 H CA -0.583 55.487 56.048 0.037 0.000 1.139 239 H CB 2.165 31.931 29.762 0.007 0.000 1.838 239 H HN -0.234 nan 8.280 nan 0.000 0.550 240 I N 2.705 123.278 120.570 0.005 0.000 2.441 240 I HA 0.377 4.547 4.170 -0.000 0.000 0.295 240 I C -0.583 175.407 176.117 -0.212 0.000 0.994 240 I CA -0.466 60.665 61.300 -0.281 0.000 1.144 240 I CB 1.455 39.179 38.000 -0.460 0.000 1.314 240 I HN 0.291 nan 8.210 nan 0.000 0.445 241 I N 5.568 125.979 120.570 -0.265 0.000 2.465 241 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 241 I C -1.151 174.858 176.117 -0.179 0.000 1.014 241 I CA -0.616 60.546 61.300 -0.231 0.000 1.093 241 I CB 2.160 39.911 38.000 -0.417 0.000 1.267 241 I HN 0.384 nan 8.210 nan 0.000 0.431 242 F N 5.362 125.157 119.950 -0.258 0.000 2.402 242 F HA 0.800 5.327 4.527 -0.000 0.000 0.355 242 F C 0.118 175.724 175.800 -0.323 0.000 1.123 242 F CA -0.280 57.574 58.000 -0.243 0.000 1.021 242 F CB 1.294 40.290 39.000 -0.006 0.000 1.160 242 F HN 0.403 nan 8.300 nan 0.000 0.451 243 G N 3.857 111.945 108.800 -1.187 0.000 2.725 243 G HA2 0.491 4.451 3.960 -0.000 0.000 0.288 243 G HA3 0.491 4.451 3.960 -0.000 0.000 0.288 243 G C -1.563 172.693 174.900 -1.072 0.000 1.399 243 G CA -0.596 43.712 45.100 -1.321 0.000 0.859 243 G HN 0.433 nan 8.290 nan 0.000 0.479 244 F N 0.149 119.920 119.950 -0.298 0.000 2.814 244 F HA 0.397 4.924 4.527 -0.000 0.000 0.326 244 F C 1.004 176.737 175.800 -0.111 0.000 1.159 244 F CA -0.509 57.372 58.000 -0.199 0.000 1.234 244 F CB 0.890 39.741 39.000 -0.249 0.000 1.016 244 F HN -0.015 nan 8.300 nan 0.000 0.510 245 K N 1.235 121.633 120.400 -0.003 0.000 2.185 245 K HA 0.199 4.519 4.320 -0.000 0.000 0.271 245 K C 0.382 177.027 176.600 0.076 0.000 1.013 245 K CA -0.676 55.638 56.287 0.044 0.000 0.943 245 K CB 1.239 33.763 32.500 0.039 0.000 0.998 245 K HN 0.018 nan 8.250 nan 0.000 0.468 246 K N 3.176 123.622 120.400 0.077 0.000 2.412 246 K HA 0.089 4.409 4.320 -0.000 0.000 0.281 246 K C -2.231 174.426 176.600 0.094 0.000 1.027 246 K CA -1.215 55.122 56.287 0.083 0.000 0.989 246 K CB 0.351 32.892 32.500 0.069 0.000 0.935 246 K HN 0.242 nan 8.250 nan 0.000 0.475 247 P HA 0.255 nan 4.420 nan 0.000 0.292 247 P C -0.633 176.750 177.300 0.138 0.000 1.287 247 P CA -0.399 62.764 63.100 0.105 0.000 0.800 247 P CB 0.721 32.478 31.700 0.094 0.000 0.945 248 I N 2.894 123.543 120.570 0.131 0.000 2.556 248 I HA 0.063 4.233 4.170 -0.000 0.000 0.284 248 I C 0.461 176.672 176.117 0.157 0.000 1.114 248 I CA -0.423 60.970 61.300 0.154 0.000 1.418 248 I CB 0.408 38.543 38.000 0.225 0.000 1.394 248 I HN 0.221 nan 8.210 nan 0.000 0.552 249 L N 8.248 129.572 121.223 0.170 0.000 2.295 249 L HA 0.547 4.887 4.340 -0.000 0.000 0.285 249 L C -1.018 175.898 176.870 0.076 0.000 1.035 249 L CA -0.321 54.601 54.840 0.137 0.000 0.806 249 L CB 1.382 43.555 42.059 0.190 0.000 1.214 249 L HN 0.477 nan 8.230 nan 0.000 0.426 250 L N 6.098 127.354 121.223 0.056 0.000 2.376 250 L HA 0.643 4.983 4.340 -0.000 0.000 0.275 250 L C -1.616 175.260 176.870 0.010 0.000 0.987 250 L CA -0.147 54.718 54.840 0.041 0.000 0.828 250 L CB 1.530 43.653 42.059 0.106 0.000 1.249 250 L HN 0.579 nan 8.230 nan 0.000 0.409 251 L N 3.556 124.774 121.223 -0.009 0.000 2.346 251 L HA 0.543 4.883 4.340 -0.000 0.000 0.274 251 L C -0.775 176.143 176.870 0.080 0.000 1.007 251 L CA -0.991 53.830 54.840 -0.031 0.000 0.818 251 L CB 1.924 43.886 42.059 -0.161 0.000 1.284 251 L HN 0.494 nan 8.230 nan 0.000 0.424 252 D N 1.249 121.682 120.400 0.055 0.000 2.312 252 D HA 0.220 4.860 4.640 -0.000 0.000 0.252 252 D C 0.774 177.056 176.300 -0.031 0.000 1.150 252 D CA 0.008 53.991 54.000 -0.029 0.000 0.870 252 D CB 2.080 42.863 40.800 -0.028 0.000 1.153 252 D HN 0.637 nan 8.370 nan 0.000 0.457 253 A N 2.425 125.211 122.820 -0.055 0.000 1.948 253 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 253 A C 1.992 179.575 177.584 -0.001 0.000 1.177 253 A CA 2.035 54.092 52.037 0.033 0.000 0.636 253 A CB -0.473 18.534 19.000 0.012 0.000 0.815 253 A HN 0.560 nan 8.150 nan 0.000 0.449 254 S N -0.740 114.935 115.700 -0.042 0.000 2.515 254 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 254 S C 0.891 175.491 174.600 0.001 0.000 0.987 254 S CA 1.112 59.295 58.200 -0.027 0.000 0.936 254 S CB -0.236 62.940 63.200 -0.039 0.000 0.766 254 S HN 0.476 nan 8.310 nan 0.000 0.528 255 D N 0.994 121.401 120.400 0.013 0.000 2.348 255 D HA 0.211 4.851 4.640 -0.000 0.000 0.211 255 D C 0.133 176.466 176.300 0.055 0.000 0.998 255 D CA 0.038 54.058 54.000 0.033 0.000 0.873 255 D CB -0.002 40.819 40.800 0.035 0.000 0.925 255 D HN 0.346 nan 8.370 nan 0.000 0.524 256 I N 1.543 122.151 120.570 0.064 0.000 2.517 256 I HA -0.014 4.156 4.170 -0.000 0.000 0.285 256 I C 1.622 177.786 176.117 0.077 0.000 1.106 256 I CA 0.301 61.657 61.300 0.093 0.000 1.402 256 I CB 1.147 39.227 38.000 0.132 0.000 1.399 256 I HN -0.099 nan 8.210 nan 0.000 0.535 257 E N 5.032 125.280 120.200 0.080 0.000 2.127 257 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 257 E C 0.172 176.807 176.600 0.058 0.000 0.964 257 E CA 0.441 56.877 56.400 0.061 0.000 0.832 257 E CB 0.517 30.251 29.700 0.056 0.000 0.790 257 E HN 0.718 nan 8.360 nan 0.000 0.465 258 S N -1.187 114.553 115.700 0.068 0.000 2.587 258 S HA 0.460 4.930 4.470 -0.000 0.000 0.269 258 S C -1.102 173.527 174.600 0.048 0.000 1.154 258 S CA -0.975 57.256 58.200 0.052 0.000 0.824 258 S CB 0.808 64.029 63.200 0.036 0.000 1.118 258 S HN 0.190 nan 8.310 nan 0.000 0.462 259 I N 1.058 121.629 120.570 0.002 0.000 2.608 259 I HA 0.702 4.872 4.170 -0.000 0.000 0.295 259 I C -1.354 174.632 176.117 -0.219 0.000 1.049 259 I CA -0.216 61.026 61.300 -0.097 0.000 1.063 259 I CB 2.240 40.160 38.000 -0.134 0.000 1.248 259 I HN 0.871 nan 8.210 nan 0.000 0.424 260 T N 5.954 120.354 114.554 -0.258 0.000 2.848 260 T HA 0.488 4.838 4.350 -0.000 0.000 0.285 260 T C -1.212 173.328 174.700 -0.267 0.000 0.995 260 T CA -0.237 61.740 62.100 -0.205 0.000 0.970 260 T CB 0.829 69.668 68.868 -0.049 0.000 0.976 260 T HN 0.286 nan 8.240 nan 0.000 0.441 261 Y N 1.804 122.158 120.300 0.091 0.000 2.342 261 Y HA 0.613 5.163 4.550 -0.000 0.000 0.334 261 Y C 1.024 176.971 175.900 0.078 0.000 1.067 261 Y CA -0.585 57.572 58.100 0.094 0.000 1.128 261 Y CB 1.474 39.916 38.460 -0.030 0.000 1.200 261 Y HN 0.762 nan 8.280 nan 0.000 0.464 262 S N -0.233 115.625 115.700 0.264 0.000 2.671 262 S HA 0.492 4.962 4.470 -0.000 0.000 0.277 262 S C -0.057 174.644 174.600 0.168 0.000 1.165 262 S CA -0.645 57.654 58.200 0.164 0.000 0.822 262 S CB 1.411 64.676 63.200 0.109 0.000 1.150 262 S HN 0.886 nan 8.310 nan 0.000 0.479 263 S N -0.111 115.652 115.700 0.105 0.000 3.477 263 S HA -0.161 4.309 4.470 -0.000 0.000 0.371 263 S C -0.089 174.577 174.600 0.109 0.000 0.965 263 S CA 0.304 58.556 58.200 0.085 0.000 1.239 263 S CB -2.016 61.225 63.200 0.069 0.000 0.918 263 S HN 0.608 nan 8.310 nan 0.000 0.498 264 I N 2.778 123.407 120.570 0.097 0.000 2.396 264 I HA 0.356 4.526 4.170 -0.000 0.000 0.289 264 I C 0.922 177.069 176.117 0.050 0.000 1.056 264 I CA 0.295 61.651 61.300 0.093 0.000 1.365 264 I CB 1.155 39.166 38.000 0.018 0.000 1.407 264 I HN 0.517 nan 8.210 nan 0.000 0.509 265 T N 1.854 116.445 114.554 0.062 0.000 2.804 265 T HA 0.430 4.780 4.350 -0.000 0.000 0.290 265 T C 0.864 175.581 174.700 0.029 0.000 1.099 265 T CA -0.902 61.216 62.100 0.031 0.000 1.011 265 T CB 1.486 70.370 68.868 0.026 0.000 1.291 265 T HN 0.499 nan 8.240 nan 0.000 0.523 266 R N -0.425 120.083 120.500 0.013 0.000 2.193 266 R HA 0.165 4.505 4.340 -0.000 0.000 0.229 266 R C 1.914 178.229 176.300 0.024 0.000 1.110 266 R CA 1.173 57.280 56.100 0.011 0.000 0.988 266 R CB -0.502 29.800 30.300 0.003 0.000 0.871 266 R HN 0.526 nan 8.270 nan 0.000 0.458 267 L N -0.836 120.402 121.223 0.025 0.000 2.357 267 L HA 0.119 4.459 4.340 -0.000 0.000 0.211 267 L C 0.784 177.667 176.870 0.022 0.000 1.075 267 L CA 0.532 55.384 54.840 0.020 0.000 0.830 267 L CB 0.362 42.426 42.059 0.008 0.000 0.996 267 L HN 0.230 nan 8.230 nan 0.000 0.467 268 T N -2.423 112.151 114.554 0.033 0.000 2.816 268 T HA 0.556 4.906 4.350 -0.000 0.000 0.299 268 T C -0.896 173.868 174.700 0.105 0.000 1.230 268 T CA -0.679 61.416 62.100 -0.009 0.000 1.007 268 T CB 2.248 71.082 68.868 -0.056 0.000 1.289 268 T HN 0.017 nan 8.240 nan 0.000 0.508 269 F N -0.919 119.070 119.950 0.065 0.000 2.643 269 F HA 0.860 5.387 4.527 -0.000 0.000 0.314 269 F C -1.263 174.623 175.800 0.143 0.000 1.096 269 F CA -1.296 56.759 58.000 0.092 0.000 0.953 269 F CB 0.970 40.028 39.000 0.095 0.000 1.345 269 F HN 0.499 nan 8.300 nan 0.000 0.468 270 N N 0.763 119.695 118.700 0.386 0.000 2.405 270 N HA 0.737 5.477 4.740 -0.000 0.000 0.299 270 N C -1.373 174.421 175.510 0.472 0.000 1.075 270 N CA -0.651 52.577 53.050 0.297 0.000 0.884 270 N CB 1.965 40.553 38.487 0.170 0.000 1.194 270 N HN 1.008 nan 8.380 nan 0.000 0.491 271 A N 0.280 123.339 122.820 0.399 0.000 2.374 271 A HA 0.628 4.948 4.320 -0.000 0.000 0.305 271 A C -0.659 177.065 177.584 0.233 0.000 1.053 271 A CA -0.668 51.570 52.037 0.334 0.000 0.726 271 A CB 1.089 20.372 19.000 0.472 0.000 1.229 271 A HN 0.435 nan 8.150 nan 0.000 0.431 272 S N 2.687 118.447 115.700 0.100 0.000 2.498 272 S HA 0.650 5.120 4.470 -0.000 0.000 0.317 272 S C -0.806 173.851 174.600 0.095 0.000 1.090 272 S CA -0.480 57.766 58.200 0.076 0.000 1.089 272 S CB -0.036 63.172 63.200 0.013 0.000 0.997 272 S HN 0.583 nan 8.310 nan 0.000 0.470 273 L N 4.974 126.312 121.223 0.192 0.000 2.275 273 L HA 0.615 4.955 4.340 -0.000 0.000 0.288 273 L C -0.651 176.354 176.870 0.225 0.000 1.046 273 L CA -0.862 54.110 54.840 0.219 0.000 0.805 273 L CB 1.727 43.971 42.059 0.309 0.000 1.193 273 L HN 0.358 nan 8.230 nan 0.000 0.426 274 V N 1.755 121.762 119.914 0.156 0.000 2.459 274 V HA 0.420 4.539 4.120 -0.000 0.000 0.295 274 V C 0.468 176.655 176.094 0.154 0.000 1.029 274 V CA -0.576 61.805 62.300 0.136 0.000 0.874 274 V CB 1.896 33.757 31.823 0.063 0.000 0.985 274 V HN 0.902 nan 8.190 nan 0.000 0.438 275 T N 1.564 116.234 114.554 0.193 0.000 2.862 275 T HA 0.373 4.723 4.350 -0.000 0.000 0.276 275 T C 0.971 175.731 174.700 0.100 0.000 0.974 275 T CA -0.677 61.517 62.100 0.157 0.000 0.966 275 T CB 1.201 70.196 68.868 0.211 0.000 1.072 275 T HN 0.507 nan 8.240 nan 0.000 0.538 276 K N 0.391 120.838 120.400 0.078 0.000 2.147 276 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 276 K C 1.533 178.163 176.600 0.049 0.000 1.049 276 K CA 1.560 57.880 56.287 0.055 0.000 0.936 276 K CB -0.222 32.304 32.500 0.044 0.000 0.722 276 K HN 0.770 nan 8.250 nan 0.000 0.446 277 D N -0.959 119.478 120.400 0.061 0.000 2.363 277 D HA -0.003 4.637 4.640 -0.000 0.000 0.226 277 D C 1.078 177.400 176.300 0.037 0.000 1.020 277 D CA 0.823 54.852 54.000 0.048 0.000 0.892 277 D CB 0.153 40.987 40.800 0.056 0.000 0.900 277 D HN 0.262 nan 8.370 nan 0.000 0.531 278 G N -0.479 108.346 108.800 0.041 0.000 2.195 278 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 278 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 278 G C 0.083 174.978 174.900 -0.008 0.000 0.984 278 G CA -0.025 45.086 45.100 0.017 0.000 0.633 278 G HN 0.353 nan 8.290 nan 0.000 0.525 279 E N 0.559 120.759 120.200 0.000 0.000 2.404 279 E HA 0.401 4.751 4.350 -0.000 0.000 0.261 279 E C 0.313 176.791 176.600 -0.204 0.000 1.074 279 E CA 0.142 56.470 56.400 -0.120 0.000 0.917 279 E CB 1.232 30.878 29.700 -0.091 0.000 0.965 279 E HN 0.536 nan 8.360 nan 0.000 0.433 280 K N 2.154 122.282 120.400 -0.454 0.000 2.324 280 K HA 0.326 4.646 4.320 -0.000 0.000 0.253 280 K C -1.578 174.623 176.600 -0.665 0.000 0.932 280 K CA -0.574 55.498 56.287 -0.359 0.000 0.799 280 K CB 0.766 33.145 32.500 -0.201 0.000 1.154 280 K HN 0.352 nan 8.250 nan 0.000 0.425 281 Y N 2.120 122.347 120.300 -0.123 0.000 2.363 281 Y HA 0.258 4.808 4.550 -0.000 0.000 0.325 281 Y C -0.648 174.970 175.900 -0.469 0.000 0.984 281 Y CA -0.776 57.149 58.100 -0.292 0.000 1.248 281 Y CB 1.808 40.167 38.460 -0.168 0.000 1.116 281 Y HN 0.472 nan 8.280 nan 0.000 0.470 282 E N 3.945 123.849 120.200 -0.494 0.000 2.134 282 E HA 0.455 4.805 4.350 -0.000 0.000 0.278 282 E C -1.388 174.829 176.600 -0.637 0.000 0.959 282 E CA -0.577 55.588 56.400 -0.391 0.000 0.783 282 E CB 1.249 30.818 29.700 -0.218 0.000 1.095 282 E HN 0.353 nan 8.360 nan 0.000 0.399 283 F N 1.274 121.212 119.950 -0.021 0.000 2.508 283 F HA 0.383 4.910 4.527 -0.000 0.000 0.325 283 F C 0.649 176.456 175.800 0.012 0.000 1.090 283 F CA -0.648 57.322 58.000 -0.051 0.000 0.945 283 F CB 1.820 40.797 39.000 -0.039 0.000 1.156 283 F HN 0.356 nan 8.300 nan 0.000 0.463 287 D N 5.166 125.450 120.400 -0.194 0.000 2.493 287 D HA -0.051 4.589 4.640 -0.000 0.000 0.240 287 D C 0.944 177.212 176.300 -0.053 0.000 1.142 287 D CA 0.324 54.268 54.000 -0.093 0.000 0.872 287 D CB 1.232 42.018 40.800 -0.023 0.000 1.173 287 D HN 0.557 nan 8.370 nan 0.000 0.467 288 Q N 2.053 121.892 119.800 0.064 0.000 2.234 288 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 288 Q C 1.398 177.557 176.000 0.266 0.000 0.980 288 Q CA 1.587 57.556 55.803 0.277 0.000 0.869 288 Q CB -0.040 28.800 28.738 0.170 0.000 0.912 288 Q HN 0.671 nan 8.270 nan 0.000 0.436 289 T N -1.729 112.905 114.554 0.133 0.000 3.025 289 T HA -0.065 4.285 4.350 -0.000 0.000 0.270 289 T C 1.133 175.887 174.700 0.090 0.000 1.126 289 T CA 0.934 63.087 62.100 0.089 0.000 1.105 289 T CB -0.013 68.875 68.868 0.032 0.000 0.884 289 T HN 0.229 nan 8.240 nan 0.000 0.522 290 E N -0.107 120.188 120.200 0.158 0.000 2.489 290 E HA 0.067 4.417 4.350 -0.000 0.000 0.193 290 E C 1.303 178.025 176.600 0.203 0.000 1.057 290 E CA -0.005 56.459 56.400 0.107 0.000 0.866 290 E CB -0.308 29.451 29.700 0.098 0.000 0.916 290 E HN 0.687 nan 8.360 nan 0.000 0.500 291 Y N 2.361 122.782 120.300 0.202 0.000 2.081 291 Y HA -0.300 4.250 4.550 -0.000 0.000 0.280 291 Y C 2.327 178.148 175.900 -0.131 0.000 1.163 291 Y CA 1.949 60.014 58.100 -0.058 0.000 1.135 291 Y CB -0.528 37.733 38.460 -0.332 0.000 0.970 291 Y HN 0.033 nan 8.280 nan 0.000 0.498 292 A N 0.398 123.035 122.820 -0.305 0.000 1.902 292 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 292 A C 2.272 179.630 177.584 -0.378 0.000 1.181 292 A CA 2.029 53.813 52.037 -0.423 0.000 0.623 292 A CB -0.619 18.254 19.000 -0.211 0.000 0.818 292 A HN 0.552 nan 8.150 nan 0.000 0.443 293 K N -0.608 119.555 120.400 -0.395 0.000 2.057 293 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 293 K C 1.835 178.188 176.600 -0.411 0.000 1.050 293 K CA 1.450 57.381 56.287 -0.594 0.000 0.935 293 K CB -0.333 31.439 32.500 -1.213 0.000 0.715 293 K HN 0.547 nan 8.250 nan 0.000 0.439 294 I N 0.905 121.298 120.570 -0.295 0.000 2.202 294 I HA -0.257 3.912 4.170 -0.000 0.000 0.242 294 I C 2.107 178.239 176.117 0.025 0.000 1.091 294 I CA 1.304 62.535 61.300 -0.114 0.000 1.368 294 I CB -0.238 37.798 38.000 0.060 0.000 1.058 294 I HN 0.150 nan 8.210 nan 0.000 0.410 295 D N 0.914 121.232 120.400 -0.137 0.000 2.117 295 D HA -0.209 4.431 4.640 -0.000 0.000 0.197 295 D C 1.720 177.989 176.300 -0.051 0.000 0.987 295 D CA 1.342 55.274 54.000 -0.115 0.000 0.829 295 D CB 0.052 40.533 40.800 -0.532 0.000 0.961 295 D HN 0.184 nan 8.370 nan 0.000 0.460 296 D N -0.865 119.474 120.400 -0.102 0.000 2.104 296 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 296 D C 1.714 178.052 176.300 0.064 0.000 0.994 296 D CA 0.797 54.774 54.000 -0.039 0.000 0.830 296 D CB -0.610 40.147 40.800 -0.073 0.000 0.959 296 D HN 0.372 nan 8.370 nan 0.000 0.452 297 Y N 1.361 121.675 120.300 0.022 0.000 2.128 297 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 297 Y C 2.208 178.173 175.900 0.109 0.000 1.154 297 Y CA 1.354 59.526 58.100 0.120 0.000 1.149 297 Y CB -0.199 38.392 38.460 0.218 0.000 0.976 297 Y HN -0.188 nan 8.280 nan 0.000 0.505 298 V N 0.349 120.453 119.914 0.315 0.000 2.626 298 V HA -0.236 3.884 4.120 -0.000 0.000 0.252 298 V C 1.809 177.944 176.094 0.069 0.000 1.067 298 V CA 1.981 64.412 62.300 0.218 0.000 1.081 298 V CB -0.471 31.496 31.823 0.239 0.000 0.686 298 V HN 0.311 nan 8.190 nan 0.000 0.468 299 K N -0.298 120.127 120.400 0.042 0.000 2.444 299 K HA 0.107 4.427 4.320 -0.000 0.000 0.193 299 K C 0.722 177.305 176.600 -0.029 0.000 1.024 299 K CA -0.145 56.147 56.287 0.008 0.000 1.077 299 K CB 0.071 32.575 32.500 0.006 0.000 0.833 299 K HN 0.434 nan 8.250 nan 0.000 0.517 300 R N 1.712 122.169 120.500 -0.071 0.000 2.585 300 R HA 0.039 4.379 4.340 -0.000 0.000 0.275 300 R C -0.241 176.012 176.300 -0.078 0.000 1.018 300 R CA 1.016 57.057 56.100 -0.099 0.000 1.072 300 R CB 0.350 30.535 30.300 -0.192 0.000 0.953 300 R HN 0.043 nan 8.270 nan 0.000 0.419 301 K N 0.000 120.365 120.400 -0.058 0.000 2.780 301 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 301 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 301 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 301 K HN 0.000 nan 8.250 nan 0.000 0.543