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 3pp9_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXSLLIREL ETNDLDNFPE IDDSFIVNAR LXLSLSKVNX RIEYTVEDVP DATA SEQUENCE SYEKXXXXXX XXXXVYNEYI NKPNQIIYIA LLHNQIIGFI VLKKNWNNYA DATA SEQUENCE YIEDITVDKK YRTLGVGKRL IAQAKQWAKE GNXPGIXLET QNNNVAACKF DATA SEQUENCE YEKCGFVIGG FDFLVYKGLN XTSDEVAIYW YLHFD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.511 175.510 0.002 0.000 1.280 -1 N CA 0.000 53.052 53.050 0.004 0.000 0.885 -1 N CB 0.000 38.489 38.487 0.003 0.000 1.341 3 L N 3.045 124.241 121.223 -0.044 0.000 2.499 3 L HA 0.531 4.872 4.340 0.001 0.000 0.273 3 L C -0.631 176.208 176.870 -0.052 0.000 1.195 3 L CA 0.415 55.214 54.840 -0.068 0.000 0.882 3 L CB 0.376 42.396 42.059 -0.065 0.000 1.133 3 L HN 0.616 nan 8.230 nan 0.000 0.483 4 L N 6.767 127.955 121.223 -0.059 0.000 2.356 4 L HA 0.609 4.950 4.340 0.001 0.000 0.277 4 L C -0.969 175.885 176.870 -0.028 0.000 0.996 4 L CA -0.110 54.709 54.840 -0.035 0.000 0.822 4 L CB 1.407 43.449 42.059 -0.029 0.000 1.256 4 L HN 0.520 nan 8.230 nan 0.000 0.413 5 I N 5.800 126.363 120.570 -0.011 0.000 2.362 5 I HA 0.587 4.757 4.170 0.001 0.000 0.289 5 I C -0.340 175.821 176.117 0.074 0.000 0.994 5 I CA -0.533 60.776 61.300 0.015 0.000 1.158 5 I CB 1.192 39.170 38.000 -0.037 0.000 1.315 5 I HN 0.731 nan 8.210 nan 0.000 0.451 6 R N 3.785 124.381 120.500 0.160 0.000 2.781 6 R HA 0.481 4.821 4.340 0.001 0.000 0.269 6 R C -1.038 175.436 176.300 0.290 0.000 1.025 6 R CA -0.988 55.251 56.100 0.232 0.000 0.914 6 R CB 1.370 31.741 30.300 0.118 0.000 1.236 6 R HN 0.442 nan 8.270 nan 0.000 0.465 7 E N 1.329 121.649 120.200 0.200 0.000 2.384 7 E HA 0.044 4.395 4.350 0.001 0.000 0.266 7 E C -0.669 175.922 176.600 -0.014 0.000 1.012 7 E CA -0.587 55.776 56.400 -0.061 0.000 0.901 7 E CB 0.716 30.351 29.700 -0.109 0.000 0.967 7 E HN 0.447 nan 8.360 nan 0.000 0.435 8 L N 4.003 125.200 121.223 -0.043 0.000 2.485 8 L HA 0.060 4.400 4.340 0.001 0.000 0.275 8 L C -0.469 176.404 176.870 0.005 0.000 1.207 8 L CA 0.975 55.820 54.840 0.009 0.000 0.855 8 L CB 0.555 42.621 42.059 0.011 0.000 1.114 8 L HN 0.598 nan 8.230 nan 0.000 0.485 9 E N 2.039 122.250 120.200 0.019 0.000 2.299 9 E HA 0.279 4.629 4.350 0.001 0.000 0.265 9 E C 0.562 177.170 176.600 0.014 0.000 0.911 9 E CA -0.446 55.963 56.400 0.015 0.000 0.789 9 E CB 1.535 31.245 29.700 0.017 0.000 1.246 9 E HN 0.664 nan 8.360 nan 0.000 0.427 10 T N 0.927 115.488 114.554 0.012 0.000 2.720 10 T HA -0.142 4.208 4.350 0.001 0.000 0.268 10 T C 1.175 175.879 174.700 0.007 0.000 1.037 10 T CA 1.248 63.353 62.100 0.008 0.000 1.144 10 T CB -0.180 68.693 68.868 0.009 0.000 0.864 10 T HN 0.327 nan 8.240 nan 0.000 0.444 11 N N 1.346 120.051 118.700 0.009 0.000 2.550 11 N HA -0.035 4.706 4.740 0.001 0.000 0.186 11 N C 1.035 176.551 175.510 0.010 0.000 1.110 11 N CA 0.536 53.590 53.050 0.007 0.000 0.912 11 N CB -0.182 38.309 38.487 0.006 0.000 0.968 11 N HN 0.420 nan 8.380 nan 0.000 0.448 12 D N 0.061 120.473 120.400 0.019 0.000 2.323 12 D HA 0.065 4.706 4.640 0.001 0.000 0.209 12 D C 1.952 178.295 176.300 0.071 0.000 0.973 12 D CA 0.116 54.137 54.000 0.035 0.000 0.874 12 D CB 0.248 41.082 40.800 0.058 0.000 0.930 12 D HN 0.264 nan 8.370 nan 0.000 0.521 13 L N 0.860 122.102 121.223 0.032 0.000 2.093 13 L HA -0.149 4.191 4.340 0.001 0.000 0.208 13 L C 1.897 178.774 176.870 0.012 0.000 1.085 13 L CA 0.900 55.735 54.840 -0.009 0.000 0.755 13 L CB -0.295 41.727 42.059 -0.061 0.000 0.904 13 L HN -0.134 nan 8.230 nan 0.000 0.435 14 D N 0.437 120.843 120.400 0.010 0.000 2.133 14 D HA -0.168 4.472 4.640 0.001 0.000 0.195 14 D C 1.172 177.481 176.300 0.015 0.000 0.997 14 D CA 1.322 55.327 54.000 0.008 0.000 0.840 14 D CB -0.276 40.527 40.800 0.005 0.000 0.947 14 D HN 0.284 nan 8.370 nan 0.000 0.452 15 N N -0.458 118.252 118.700 0.016 0.000 2.328 15 N HA 0.070 4.810 4.740 0.001 0.000 0.247 15 N C -0.527 174.977 175.510 -0.010 0.000 1.165 15 N CA -0.323 52.727 53.050 -0.000 0.000 0.873 15 N CB -0.230 38.245 38.487 -0.021 0.000 1.125 15 N HN 0.084 nan 8.380 nan 0.000 0.513 16 F N 3.638 123.506 119.950 -0.137 0.000 2.543 16 F HA 0.204 4.732 4.527 0.001 0.000 0.375 16 F C -1.521 174.189 175.800 -0.150 0.000 1.075 16 F CA -1.323 56.557 58.000 -0.200 0.000 1.225 16 F CB 0.607 39.394 39.000 -0.356 0.000 1.099 16 F HN 0.081 nan 8.300 nan 0.000 0.561 17 P HA 0.138 nan 4.420 nan 0.000 0.278 17 P C -1.510 175.828 177.300 0.064 0.000 1.258 17 P CA -0.501 62.555 63.100 -0.074 0.000 0.811 17 P CB 0.793 32.408 31.700 -0.141 0.000 1.063 18 E N 1.066 121.312 120.200 0.076 0.000 1.932 18 E HA 0.236 4.586 4.350 0.001 0.000 0.259 18 E C 0.058 176.724 176.600 0.110 0.000 1.099 18 E CA -0.315 56.153 56.400 0.114 0.000 0.970 18 E CB -0.320 29.430 29.700 0.083 0.000 1.143 18 E HN 0.368 nan 8.360 nan 0.000 0.441 19 I N 1.696 122.360 120.570 0.156 0.000 2.752 19 I HA -0.087 4.083 4.170 0.001 0.000 0.287 19 I C 0.827 177.024 176.117 0.134 0.000 1.188 19 I CA 0.144 61.534 61.300 0.149 0.000 1.427 19 I CB 0.341 38.485 38.000 0.240 0.000 1.365 19 I HN 0.319 nan 8.210 nan 0.000 0.585 20 D N 6.065 126.520 120.400 0.092 0.000 2.374 20 D HA -0.001 4.640 4.640 0.001 0.000 0.240 20 D C 0.267 176.605 176.300 0.063 0.000 1.229 20 D CA -0.289 53.752 54.000 0.069 0.000 0.895 20 D CB 0.503 41.330 40.800 0.044 0.000 1.046 20 D HN 0.470 nan 8.370 nan 0.000 0.498 21 D N 0.919 121.367 120.400 0.080 0.000 2.368 21 D HA -0.025 4.616 4.640 0.001 0.000 0.218 21 D C 0.256 176.628 176.300 0.121 0.000 1.112 21 D CA -0.383 53.663 54.000 0.076 0.000 0.834 21 D CB -0.363 40.495 40.800 0.097 0.000 0.953 21 D HN 0.171 nan 8.370 nan 0.000 0.505 22 S N 0.194 115.940 115.700 0.076 0.000 2.593 22 S HA 0.570 5.041 4.470 0.001 0.000 0.269 22 S C -0.022 174.644 174.600 0.110 0.000 1.334 22 S CA -0.720 57.496 58.200 0.025 0.000 1.015 22 S CB 0.335 63.511 63.200 -0.040 0.000 0.912 22 S HN 0.338 nan 8.310 nan 0.000 0.541 23 F N -1.296 118.610 119.950 -0.074 0.000 2.686 23 F HA 0.706 5.234 4.527 0.001 0.000 0.311 23 F C -1.429 174.298 175.800 -0.122 0.000 1.128 23 F CA -1.698 56.242 58.000 -0.100 0.000 0.946 23 F CB 0.822 39.752 39.000 -0.116 0.000 1.336 23 F HN 0.344 nan 8.300 nan 0.000 0.457 24 I N 3.148 123.735 120.570 0.027 0.000 2.331 24 I HA 0.360 4.531 4.170 0.001 0.000 0.292 24 I C -0.370 175.695 176.117 -0.086 0.000 0.998 24 I CA -0.955 60.275 61.300 -0.116 0.000 1.267 24 I CB 1.382 39.340 38.000 -0.070 0.000 1.386 24 I HN 0.487 nan 8.210 nan 0.000 0.476 25 V N 7.782 127.484 119.914 -0.353 0.000 2.364 25 V HA 0.235 4.355 4.120 0.001 0.000 0.272 25 V C 0.531 176.458 176.094 -0.278 0.000 1.036 25 V CA -0.333 61.754 62.300 -0.356 0.000 0.880 25 V CB 0.878 32.204 31.823 -0.828 0.000 0.991 25 V HN 0.922 nan 8.190 nan 0.000 0.460 26 N N 2.912 121.553 118.700 -0.098 0.000 2.167 26 N HA 0.508 5.249 4.740 0.001 0.000 0.234 26 N C -0.469 175.046 175.510 0.007 0.000 1.312 26 N CA 0.391 53.420 53.050 -0.036 0.000 0.861 26 N CB 1.258 39.730 38.487 -0.025 0.000 1.217 26 N HN 0.645 nan 8.380 nan 0.000 0.504 27 A N 0.473 123.301 122.820 0.014 0.000 2.586 27 A HA 0.860 5.181 4.320 0.001 0.000 0.290 27 A C -1.548 176.063 177.584 0.045 0.000 1.086 27 A CA -0.957 51.102 52.037 0.037 0.000 0.665 27 A CB 1.399 20.420 19.000 0.036 0.000 1.279 27 A HN 0.403 nan 8.150 nan 0.000 0.423 28 R N -0.071 120.462 120.500 0.054 0.000 2.643 28 R HA 0.728 5.068 4.340 0.001 0.000 0.269 28 R C -1.816 174.515 176.300 0.052 0.000 1.037 28 R CA -0.821 55.312 56.100 0.056 0.000 0.894 28 R CB 0.590 30.934 30.300 0.073 0.000 1.238 28 R HN 0.411 nan 8.270 nan 0.000 0.459 32 S N 1.186 116.818 115.700 -0.114 0.000 2.596 32 S HA 0.889 5.359 4.470 0.001 0.000 0.270 32 S C -1.543 173.010 174.600 -0.079 0.000 1.155 32 S CA -0.839 57.301 58.200 -0.101 0.000 0.827 32 S CB 2.538 65.708 63.200 -0.048 0.000 1.130 32 S HN 0.745 nan 8.310 nan 0.000 0.467 33 L N 2.198 123.396 121.223 -0.042 0.000 2.580 33 L HA 0.572 4.913 4.340 0.001 0.000 0.266 33 L C -0.418 176.461 176.870 0.015 0.000 0.955 33 L CA -0.322 54.520 54.840 0.003 0.000 0.886 33 L CB 1.976 44.066 42.059 0.051 0.000 1.263 33 L HN 1.092 nan 8.230 nan 0.000 0.406 34 S N 2.735 118.441 115.700 0.010 0.000 2.601 34 S HA 0.340 4.811 4.470 0.001 0.000 0.271 34 S C 0.704 175.314 174.600 0.016 0.000 1.305 34 S CA -0.719 57.486 58.200 0.009 0.000 1.022 34 S CB 1.806 65.007 63.200 0.002 0.000 0.940 34 S HN 0.761 nan 8.310 nan 0.000 0.525 35 K N 0.466 120.875 120.400 0.015 0.000 2.217 35 K HA -0.019 4.302 4.320 0.001 0.000 0.202 35 K C 1.665 178.271 176.600 0.010 0.000 1.051 35 K CA 1.244 57.540 56.287 0.015 0.000 0.952 35 K CB -0.429 32.079 32.500 0.014 0.000 0.736 35 K HN 0.659 nan 8.250 nan 0.000 0.453 36 V N -2.290 117.628 119.914 0.007 0.000 3.590 36 V HA 0.117 4.237 4.120 0.001 0.000 0.265 36 V C 0.589 176.685 176.094 0.002 0.000 1.239 36 V CA 0.046 62.348 62.300 0.004 0.000 1.117 36 V CB -0.509 31.315 31.823 0.002 0.000 0.818 36 V HN 0.194 nan 8.190 nan 0.000 0.451 40 I N 3.063 123.651 120.570 0.030 0.000 2.371 40 I HA 0.237 4.407 4.170 0.001 0.000 0.290 40 I C 0.269 176.404 176.117 0.030 0.000 1.028 40 I CA -0.037 61.280 61.300 0.029 0.000 1.345 40 I CB 0.957 38.981 38.000 0.041 0.000 1.407 40 I HN 0.333 nan 8.210 nan 0.000 0.501 41 E N 5.928 126.140 120.200 0.020 0.000 2.423 41 E HA 0.579 4.930 4.350 0.001 0.000 0.269 41 E C -1.433 175.214 176.600 0.078 0.000 0.948 41 E CA -0.678 55.720 56.400 -0.003 0.000 0.802 41 E CB 2.825 32.492 29.700 -0.056 0.000 1.339 41 E HN 0.504 nan 8.360 nan 0.000 0.445 42 Y N -2.724 117.573 120.300 -0.006 0.000 2.656 42 Y HA 0.668 5.219 4.550 0.001 0.000 0.334 42 Y C -0.886 175.023 175.900 0.015 0.000 1.179 42 Y CA -1.065 57.033 58.100 -0.002 0.000 1.050 42 Y CB 1.122 39.592 38.460 0.016 0.000 1.308 42 Y HN 0.390 nan 8.280 nan 0.000 0.456 43 T N -0.453 114.245 114.554 0.240 0.000 2.893 43 T HA 0.752 5.103 4.350 0.001 0.000 0.291 43 T C -1.393 173.454 174.700 0.245 0.000 1.028 43 T CA -0.857 61.337 62.100 0.156 0.000 0.995 43 T CB 1.530 70.436 68.868 0.064 0.000 1.051 43 T HN 0.732 nan 8.240 nan 0.000 0.470 44 V N 2.293 122.329 119.914 0.204 0.000 2.427 44 V HA 0.567 4.687 4.120 0.001 0.000 0.286 44 V C 0.225 176.377 176.094 0.097 0.000 1.034 44 V CA -0.601 61.797 62.300 0.163 0.000 0.893 44 V CB 1.149 33.072 31.823 0.167 0.000 0.982 44 V HN 1.039 nan 8.190 nan 0.000 0.452 45 E N 2.525 122.772 120.200 0.079 0.000 2.256 45 E HA 0.383 4.734 4.350 0.001 0.000 0.267 45 E C -1.324 175.308 176.600 0.054 0.000 0.892 45 E CA -0.833 55.602 56.400 0.059 0.000 0.775 45 E CB 1.730 31.461 29.700 0.052 0.000 1.207 45 E HN 0.681 nan 8.360 nan 0.000 0.420 46 D N 1.298 121.725 120.400 0.046 0.000 2.344 46 D HA 0.334 4.975 4.640 0.001 0.000 0.244 46 D C -0.844 175.486 176.300 0.051 0.000 1.134 46 D CA -0.097 53.929 54.000 0.044 0.000 0.930 46 D CB 1.782 42.604 40.800 0.036 0.000 1.175 46 D HN 0.152 nan 8.370 nan 0.000 0.437 47 V N 1.390 121.339 119.914 0.058 0.000 2.969 47 V HA 0.327 4.447 4.120 0.001 0.000 0.304 47 V C -2.716 173.433 176.094 0.091 0.000 1.192 47 V CA -1.912 60.437 62.300 0.081 0.000 0.962 47 V CB 2.390 34.281 31.823 0.114 0.000 1.045 47 V HN 0.329 nan 8.190 nan 0.000 0.428 48 P HA 0.154 nan 4.420 nan 0.000 0.261 48 P C -0.355 177.046 177.300 0.168 0.000 1.183 48 P CA 0.541 63.704 63.100 0.104 0.000 0.761 48 P CB 0.287 32.039 31.700 0.087 0.000 0.785 49 S N 2.775 118.536 115.700 0.103 0.000 2.568 49 S HA 0.357 4.827 4.470 0.001 0.000 0.282 49 S C -0.159 174.539 174.600 0.164 0.000 1.338 49 S CA 0.266 58.505 58.200 0.064 0.000 1.045 49 S CB -0.321 62.886 63.200 0.011 0.000 0.873 49 S HN 0.507 nan 8.310 nan 0.000 0.516 50 Y N -1.161 119.119 120.300 -0.034 0.000 2.604 50 Y HA 0.570 5.120 4.550 0.001 0.000 0.331 50 Y C -0.939 174.902 175.900 -0.098 0.000 1.158 50 Y CA -1.191 56.875 58.100 -0.057 0.000 1.056 50 Y CB 0.709 39.136 38.460 -0.054 0.000 1.330 50 Y HN 0.558 nan 8.280 nan 0.000 0.457 51 E N 3.040 123.225 120.200 -0.025 0.000 2.319 51 E HA 0.511 4.862 4.350 0.001 0.000 0.268 51 E C -1.170 175.321 176.600 -0.181 0.000 1.050 51 E CA -0.737 55.562 56.400 -0.169 0.000 0.878 51 E CB 1.508 31.151 29.700 -0.096 0.000 1.066 51 E HN 0.706 nan 8.360 nan 0.000 0.406 64 Y N 1.928 122.175 120.300 -0.087 0.000 2.193 64 Y HA -0.250 4.301 4.550 0.001 0.000 0.285 64 Y C 2.214 178.118 175.900 0.006 0.000 1.166 64 Y CA 2.325 60.338 58.100 -0.145 0.000 1.181 64 Y CB -0.357 37.864 38.460 -0.398 0.000 0.976 64 Y HN 0.689 nan 8.280 nan 0.000 0.520 65 N N 0.347 119.131 118.700 0.141 0.000 2.137 65 N HA -0.178 4.563 4.740 0.001 0.000 0.190 65 N C 1.312 176.867 175.510 0.076 0.000 1.017 65 N CA 1.691 54.791 53.050 0.082 0.000 0.859 65 N CB -0.422 38.091 38.487 0.044 0.000 1.002 65 N HN 0.530 nan 8.380 nan 0.000 0.428 66 E N -1.065 119.184 120.200 0.082 0.000 2.482 66 E HA -0.057 4.294 4.350 0.001 0.000 0.196 66 E C 0.392 176.906 176.600 -0.143 0.000 1.047 66 E CA 0.319 56.694 56.400 -0.043 0.000 0.869 66 E CB -0.015 29.612 29.700 -0.121 0.000 0.836 66 E HN 0.531 nan 8.360 nan 0.000 0.520 67 Y N -0.417 119.864 120.300 -0.031 0.000 2.457 67 Y HA 0.173 4.723 4.550 0.001 0.000 0.263 67 Y C 1.573 177.446 175.900 -0.046 0.000 1.164 67 Y CA -0.063 58.012 58.100 -0.042 0.000 1.274 67 Y CB 0.196 38.618 38.460 -0.064 0.000 1.097 67 Y HN 0.037 nan 8.280 nan 0.000 0.523 68 I N -0.247 120.373 120.570 0.083 0.000 2.270 68 I HA -0.167 4.003 4.170 0.001 0.000 0.239 68 I C 0.178 176.310 176.117 0.024 0.000 1.080 68 I CA 1.013 62.338 61.300 0.041 0.000 1.383 68 I CB -0.086 37.935 38.000 0.034 0.000 1.097 68 I HN 0.047 nan 8.210 nan 0.000 0.420 69 N N 2.340 121.050 118.700 0.017 0.000 3.114 69 N HA 0.286 5.027 4.740 0.001 0.000 0.289 69 N C -1.102 174.418 175.510 0.017 0.000 1.519 69 N CA 0.026 53.088 53.050 0.019 0.000 1.026 69 N CB 0.445 38.941 38.487 0.015 0.000 1.306 69 N HN 0.197 nan 8.380 nan 0.000 0.495 70 K N 0.188 120.606 120.400 0.030 0.000 2.464 70 K HA 0.374 4.695 4.320 0.001 0.000 0.253 70 K C -1.813 174.847 176.600 0.100 0.000 0.933 70 K CA -1.540 54.770 56.287 0.038 0.000 0.801 70 K CB 2.735 35.229 32.500 -0.010 0.000 1.271 70 K HN -0.018 nan 8.250 nan 0.000 0.430 71 P HA -0.015 nan 4.420 nan 0.000 0.224 71 P C 0.015 177.435 177.300 0.199 0.000 1.157 71 P CA 0.909 64.086 63.100 0.129 0.000 0.799 71 P CB 0.423 32.163 31.700 0.067 0.000 0.809 72 N N -0.529 118.291 118.700 0.199 0.000 2.205 72 N HA 0.115 4.856 4.740 0.001 0.000 0.201 72 N C 0.269 176.036 175.510 0.428 0.000 1.128 72 N CA 0.210 53.427 53.050 0.278 0.000 0.867 72 N CB 0.749 39.326 38.487 0.149 0.000 0.996 72 N HN 0.389 nan 8.380 nan 0.000 0.503 73 Q N 0.222 120.219 119.800 0.329 0.000 2.416 73 Q HA 0.617 4.958 4.340 0.001 0.000 0.281 73 Q C -1.259 174.794 176.000 0.089 0.000 1.067 73 Q CA -0.528 55.380 55.803 0.175 0.000 0.809 73 Q CB 3.341 32.014 28.738 -0.110 0.000 1.418 73 Q HN 0.050 nan 8.270 nan 0.000 0.411 74 I N 0.894 121.434 120.570 -0.051 0.000 2.897 74 I HA 0.459 4.630 4.170 0.001 0.000 0.299 74 I C -1.970 173.992 176.117 -0.258 0.000 1.527 74 I CA -0.734 60.426 61.300 -0.232 0.000 0.979 74 I CB 2.135 39.741 38.000 -0.656 0.000 1.360 74 I HN 0.641 nan 8.210 nan 0.000 0.495 75 I N 5.158 125.562 120.570 -0.276 0.000 2.498 75 I HA 0.368 4.538 4.170 0.001 0.000 0.290 75 I C -1.576 174.387 176.117 -0.258 0.000 1.032 75 I CA -0.535 60.651 61.300 -0.191 0.000 1.073 75 I CB 1.924 39.872 38.000 -0.088 0.000 1.251 75 I HN 0.365 nan 8.210 nan 0.000 0.426 76 Y N 6.097 126.409 120.300 0.020 0.000 2.360 76 Y HA 0.586 5.137 4.550 0.000 0.000 0.337 76 Y C 0.269 176.235 175.900 0.110 0.000 1.039 76 Y CA -0.815 57.309 58.100 0.041 0.000 1.109 76 Y CB 1.630 40.098 38.460 0.014 0.000 1.201 76 Y HN 0.325 nan 8.280 nan 0.000 0.458 77 I N 0.394 121.110 120.570 0.244 0.000 2.562 77 I HA 0.940 5.111 4.170 0.001 0.000 0.301 77 I C -0.578 175.593 176.117 0.090 0.000 1.003 77 I CA -1.196 60.208 61.300 0.174 0.000 1.127 77 I CB 2.021 40.076 38.000 0.092 0.000 1.304 77 I HN 0.598 nan 8.210 nan 0.000 0.446 78 A N 7.099 129.934 122.820 0.026 0.000 2.249 78 A HA 0.748 5.068 4.320 0.001 0.000 0.314 78 A C -0.679 176.827 177.584 -0.130 0.000 1.290 78 A CA -0.517 51.489 52.037 -0.052 0.000 0.893 78 A CB 0.498 19.451 19.000 -0.078 0.000 1.165 78 A HN 0.754 nan 8.150 nan 0.000 0.530 79 L N 2.854 123.996 121.223 -0.135 0.000 2.307 79 L HA 0.652 4.992 4.340 0.001 0.000 0.284 79 L C -0.743 175.985 176.870 -0.237 0.000 1.023 79 L CA -0.655 54.073 54.840 -0.187 0.000 0.810 79 L CB 1.693 43.678 42.059 -0.122 0.000 1.231 79 L HN 0.666 nan 8.230 nan 0.000 0.423 80 L N 3.389 124.380 121.223 -0.387 0.000 2.464 80 L HA 0.414 4.755 4.340 0.001 0.000 0.266 80 L C -0.321 176.126 176.870 -0.705 0.000 0.965 80 L CA -0.154 54.408 54.840 -0.463 0.000 0.833 80 L CB 1.107 42.832 42.059 -0.557 0.000 1.296 80 L HN 0.762 nan 8.230 nan 0.000 0.405 81 H N 2.290 121.322 119.070 -0.063 0.000 2.557 81 H HA -0.247 4.309 4.556 0.000 0.000 0.319 81 H C 0.368 175.671 175.328 -0.043 0.000 1.102 81 H CA 0.946 56.972 56.048 -0.038 0.000 1.126 81 H CB -2.663 27.091 29.762 -0.014 0.000 1.498 81 H HN 0.890 nan 8.280 nan 0.000 0.411 82 N N -1.862 116.808 118.700 -0.050 0.000 2.753 82 N HA -0.243 4.498 4.740 0.001 0.000 0.251 82 N C -0.827 174.632 175.510 -0.084 0.000 1.097 82 N CA 1.192 54.214 53.050 -0.047 0.000 0.786 82 N CB -0.443 38.048 38.487 0.008 0.000 1.137 82 N HN 0.907 nan 8.380 nan 0.000 0.566 83 Q N 0.162 119.850 119.800 -0.188 0.000 2.375 83 Q HA 0.549 4.889 4.340 0.001 0.000 0.271 83 Q C -0.523 175.310 176.000 -0.279 0.000 1.074 83 Q CA -0.786 54.901 55.803 -0.194 0.000 0.808 83 Q CB 2.184 30.848 28.738 -0.124 0.000 1.327 83 Q HN 0.191 nan 8.270 nan 0.000 0.441 84 I N 3.708 124.115 120.570 -0.272 0.000 2.363 84 I HA 0.066 4.237 4.170 0.001 0.000 0.292 84 I C 1.028 176.983 176.117 -0.269 0.000 1.075 84 I CA 0.224 61.341 61.300 -0.305 0.000 1.333 84 I CB 0.354 38.063 38.000 -0.484 0.000 1.415 84 I HN 0.665 nan 8.210 nan 0.000 0.502 85 I N 2.702 123.107 120.570 -0.276 0.000 4.018 85 I HA 0.585 4.755 4.170 0.001 0.000 0.337 85 I C 0.608 176.635 176.117 -0.150 0.000 1.327 85 I CA -0.158 60.975 61.300 -0.279 0.000 1.100 85 I CB 0.369 37.970 38.000 -0.666 0.000 1.025 85 I HN 0.545 nan 8.210 nan 0.000 0.396 86 G N 1.525 110.277 108.800 -0.079 0.000 2.466 86 G HA2 0.525 4.486 3.960 0.001 0.000 0.291 86 G HA3 0.525 4.486 3.960 0.001 0.000 0.291 86 G C -1.572 173.408 174.900 0.133 0.000 1.460 86 G CA -0.499 44.576 45.100 -0.042 0.000 0.791 86 G HN 0.345 nan 8.290 nan 0.000 0.505 87 F N -1.357 118.600 119.950 0.012 0.000 2.741 87 F HA 0.853 5.380 4.527 0.001 0.000 0.311 87 F C -1.689 174.151 175.800 0.067 0.000 1.149 87 F CA -1.455 56.589 58.000 0.074 0.000 0.930 87 F CB 1.613 40.724 39.000 0.184 0.000 1.312 87 F HN 0.636 nan 8.300 nan 0.000 0.450 88 I N 2.229 122.977 120.570 0.295 0.000 2.619 88 I HA 0.693 4.863 4.170 0.001 0.000 0.292 88 I C -1.721 174.516 176.117 0.200 0.000 1.100 88 I CA -1.079 60.323 61.300 0.171 0.000 1.043 88 I CB 2.100 40.173 38.000 0.123 0.000 1.239 88 I HN 0.622 nan 8.210 nan 0.000 0.420 89 V N 7.893 127.881 119.914 0.123 0.000 2.384 89 V HA 0.523 4.644 4.120 0.001 0.000 0.287 89 V C -0.288 175.816 176.094 0.018 0.000 1.020 89 V CA -0.428 61.859 62.300 -0.023 0.000 0.850 89 V CB 1.442 33.196 31.823 -0.116 0.000 0.987 89 V HN 0.498 nan 8.190 nan 0.000 0.436 90 L N 4.555 125.763 121.223 -0.025 0.000 2.370 90 L HA 0.732 5.072 4.340 0.001 0.000 0.266 90 L C -0.517 176.420 176.870 0.110 0.000 1.002 90 L CA -0.657 54.183 54.840 0.001 0.000 0.818 90 L CB 2.412 44.266 42.059 -0.341 0.000 1.325 90 L HN 0.567 nan 8.230 nan 0.000 0.418 91 K N 2.157 122.741 120.400 0.307 0.000 2.498 91 K HA 0.340 4.661 4.320 0.001 0.000 0.254 91 K C -1.253 175.619 176.600 0.453 0.000 0.933 91 K CA -0.861 55.647 56.287 0.368 0.000 0.806 91 K CB 2.410 35.080 32.500 0.283 0.000 1.301 91 K HN 0.476 nan 8.250 nan 0.000 0.432 92 K N 3.008 123.676 120.400 0.446 0.000 2.383 92 K HA 0.044 4.364 4.320 0.001 0.000 0.286 92 K C -0.284 176.437 176.600 0.202 0.000 1.051 92 K CA -0.216 56.258 56.287 0.312 0.000 0.974 92 K CB 0.455 33.072 32.500 0.194 0.000 0.968 92 K HN 0.494 nan 8.250 nan 0.000 0.475 93 N N 3.367 122.164 118.700 0.161 0.000 2.434 93 N HA 0.080 4.821 4.740 0.001 0.000 0.266 93 N C 0.979 176.490 175.510 0.002 0.000 1.223 93 N CA -0.778 52.292 53.050 0.034 0.000 0.972 93 N CB 0.367 38.818 38.487 -0.060 0.000 1.207 93 N HN 0.719 nan 8.380 nan 0.000 0.525 94 W N 1.168 122.496 121.300 0.048 0.000 2.421 94 W HA -0.095 4.566 4.660 0.001 0.000 0.270 94 W C 0.484 177.035 176.519 0.053 0.000 1.233 94 W CA 0.678 58.044 57.345 0.034 0.000 1.226 94 W CB -0.748 28.712 29.460 0.001 0.000 1.121 94 W HN 0.543 nan 8.180 nan 0.000 0.579 95 N N 1.196 119.465 118.700 -0.719 0.000 2.313 95 N HA -0.078 4.663 4.740 0.001 0.000 0.207 95 N C -0.075 175.353 175.510 -0.137 0.000 1.141 95 N CA 0.752 53.446 53.050 -0.593 0.000 0.830 95 N CB -1.426 36.369 38.487 -1.153 0.000 1.008 95 N HN 0.455 nan 8.380 nan 0.000 0.481 96 N N -2.157 116.528 118.700 -0.025 0.000 2.936 96 N HA -0.231 4.510 4.740 0.001 0.000 0.236 96 N C -1.186 174.404 175.510 0.134 0.000 0.930 96 N CA 0.633 53.723 53.050 0.066 0.000 0.966 96 N CB -1.271 37.254 38.487 0.063 0.000 1.090 96 N HN 0.213 nan 8.380 nan 0.000 0.592 97 Y N 1.063 121.321 120.300 -0.070 0.000 2.307 97 Y HA 0.583 5.134 4.550 0.001 0.000 0.324 97 Y C 0.836 176.798 175.900 0.103 0.000 1.238 97 Y CA -0.556 57.539 58.100 -0.009 0.000 1.280 97 Y CB 0.742 39.197 38.460 -0.008 0.000 1.248 97 Y HN 0.110 nan 8.280 nan 0.000 0.508 98 A N 3.265 126.241 122.820 0.261 0.000 2.440 98 A HA 0.263 4.584 4.320 0.001 0.000 0.251 98 A C -1.487 176.344 177.584 0.411 0.000 1.089 98 A CA -0.117 52.174 52.037 0.423 0.000 0.779 98 A CB -0.430 18.874 19.000 0.507 0.000 1.022 98 A HN 0.679 nan 8.150 nan 0.000 0.492 99 Y N 2.594 123.060 120.300 0.276 0.000 2.341 99 Y HA 0.547 5.098 4.550 0.001 0.000 0.338 99 Y C -0.329 175.673 175.900 0.171 0.000 0.965 99 Y CA -0.855 57.358 58.100 0.189 0.000 1.108 99 Y CB 1.203 39.753 38.460 0.150 0.000 1.180 99 Y HN 0.563 nan 8.280 nan 0.000 0.458 100 I N 7.016 127.471 120.570 -0.190 0.000 2.294 100 I HA 0.106 4.276 4.170 0.001 0.000 0.295 100 I C 0.779 176.836 176.117 -0.101 0.000 1.098 100 I CA -0.092 61.164 61.300 -0.073 0.000 1.277 100 I CB 0.922 38.879 38.000 -0.072 0.000 1.434 100 I HN 0.718 nan 8.210 nan 0.000 0.498 101 E N 3.181 123.486 120.200 0.175 0.000 2.106 101 E HA -0.094 4.256 4.350 0.001 0.000 0.192 101 E C 0.034 176.705 176.600 0.118 0.000 0.984 101 E CA 1.131 57.686 56.400 0.257 0.000 0.806 101 E CB 0.125 29.974 29.700 0.248 0.000 0.750 101 E HN 0.618 nan 8.360 nan 0.000 0.458 102 D N -1.171 119.269 120.400 0.068 0.000 2.769 102 D HA 0.334 4.975 4.640 0.001 0.000 0.219 102 D C -1.644 174.639 176.300 -0.029 0.000 1.245 102 D CA -0.487 53.535 54.000 0.036 0.000 0.801 102 D CB 1.488 42.352 40.800 0.106 0.000 1.598 102 D HN -0.045 nan 8.370 nan 0.000 0.485 103 I N 1.950 122.439 120.570 -0.134 0.000 2.569 103 I HA 0.633 4.803 4.170 0.001 0.000 0.290 103 I C -1.538 174.328 176.117 -0.420 0.000 1.088 103 I CA -0.082 61.065 61.300 -0.254 0.000 1.047 103 I CB 1.944 39.864 38.000 -0.133 0.000 1.237 103 I HN 0.328 nan 8.210 nan 0.000 0.421 104 T N 6.051 120.209 114.554 -0.660 0.000 2.993 104 T HA 0.483 4.834 4.350 0.001 0.000 0.312 104 T C -1.195 173.223 174.700 -0.469 0.000 1.115 104 T CA -0.418 61.334 62.100 -0.579 0.000 1.027 104 T CB 2.132 70.607 68.868 -0.656 0.000 1.116 104 T HN 0.258 nan 8.240 nan 0.000 0.464 105 V N 2.403 122.134 119.914 -0.305 0.000 2.540 105 V HA 0.374 4.494 4.120 0.001 0.000 0.302 105 V C -0.104 175.942 176.094 -0.081 0.000 1.035 105 V CA -0.915 61.272 62.300 -0.188 0.000 0.873 105 V CB 1.913 33.622 31.823 -0.190 0.000 0.992 105 V HN 0.910 nan 8.190 nan 0.000 0.428 106 D N 3.297 123.703 120.400 0.010 0.000 2.533 106 D HA -0.045 4.595 4.640 0.001 0.000 0.236 106 D C 1.266 177.618 176.300 0.088 0.000 1.137 106 D CA 0.577 54.634 54.000 0.094 0.000 0.867 106 D CB 0.827 41.750 40.800 0.204 0.000 1.170 106 D HN 0.639 nan 8.370 nan 0.000 0.474 107 K N 3.629 124.049 120.400 0.034 0.000 2.077 107 K HA -0.297 4.024 4.320 0.001 0.000 0.213 107 K C 1.724 178.301 176.600 -0.039 0.000 1.051 107 K CA 2.096 58.379 56.287 -0.007 0.000 0.929 107 K CB -0.048 32.447 32.500 -0.008 0.000 0.715 107 K HN 0.572 nan 8.250 nan 0.000 0.451 108 K N -1.063 119.287 120.400 -0.083 0.000 2.362 108 K HA -0.160 4.161 4.320 0.001 0.000 0.200 108 K C 0.891 177.287 176.600 -0.340 0.000 1.046 108 K CA 1.391 57.537 56.287 -0.235 0.000 0.952 108 K CB -0.111 32.181 32.500 -0.346 0.000 0.753 108 K HN 0.265 nan 8.250 nan 0.000 0.466 109 Y N 1.459 121.739 120.300 -0.034 0.000 2.458 109 Y HA 0.263 4.813 4.550 0.001 0.000 0.256 109 Y C 0.300 176.162 175.900 -0.062 0.000 1.159 109 Y CA -0.737 57.340 58.100 -0.038 0.000 1.261 109 Y CB 0.351 38.787 38.460 -0.039 0.000 1.119 109 Y HN -0.136 nan 8.280 nan 0.000 0.524 110 R N 0.567 121.081 120.500 0.023 0.000 2.694 110 R HA 0.150 4.491 4.340 0.001 0.000 0.268 110 R C 1.184 177.464 176.300 -0.035 0.000 1.061 110 R CA 1.233 57.308 56.100 -0.041 0.000 1.133 110 R CB 0.200 30.448 30.300 -0.087 0.000 1.020 110 R HN 0.430 nan 8.270 nan 0.000 0.475 111 T N -1.766 112.760 114.554 -0.047 0.000 5.658 111 T HA -0.159 4.191 4.350 0.001 0.000 0.271 111 T C 0.243 174.943 174.700 0.001 0.000 2.170 111 T CA 1.106 63.192 62.100 -0.023 0.000 3.657 111 T CB -1.827 67.026 68.868 -0.025 0.000 0.929 111 T HN 0.546 nan 8.240 nan 0.000 1.134 112 L N 0.379 121.609 121.223 0.012 0.000 2.857 112 L HA 0.593 4.934 4.340 0.001 0.000 0.249 112 L C 2.120 179.005 176.870 0.024 0.000 1.172 112 L CA 0.192 55.049 54.840 0.028 0.000 0.980 112 L CB 0.075 42.170 42.059 0.060 0.000 1.299 112 L HN 0.732 nan 8.230 nan 0.000 0.535 113 G N -0.344 108.469 108.800 0.022 0.000 2.176 113 G HA2 -0.287 3.673 3.960 0.001 0.000 0.253 113 G HA3 -0.287 3.673 3.960 0.001 0.000 0.253 113 G C 0.729 175.641 174.900 0.021 0.000 0.979 113 G CA 0.429 45.547 45.100 0.029 0.000 0.641 113 G HN 0.090 nan 8.290 nan 0.000 0.530 114 V N 1.118 121.029 119.914 -0.005 0.000 2.358 114 V HA 0.033 4.153 4.120 0.001 0.000 0.246 114 V C 3.095 179.174 176.094 -0.025 0.000 1.047 114 V CA 3.065 65.345 62.300 -0.033 0.000 1.035 114 V CB -1.073 30.710 31.823 -0.068 0.000 0.658 114 V HN 0.689 nan 8.190 nan 0.000 0.452 115 G N -0.351 108.423 108.800 -0.043 0.000 2.446 115 G HA2 -0.329 3.632 3.960 0.001 0.000 0.217 115 G HA3 -0.329 3.632 3.960 0.001 0.000 0.217 115 G C 1.648 176.695 174.900 0.247 0.000 1.168 115 G CA 1.141 46.222 45.100 -0.033 0.000 0.771 115 G HN 0.487 nan 8.290 nan 0.000 0.551 116 K N 0.306 120.872 120.400 0.276 0.000 2.097 116 K HA -0.057 4.263 4.320 0.001 0.000 0.206 116 K C 2.700 179.348 176.600 0.079 0.000 1.049 116 K CA 0.872 57.254 56.287 0.159 0.000 0.933 116 K CB -0.106 32.444 32.500 0.082 0.000 0.717 116 K HN 0.232 nan 8.250 nan 0.000 0.442 117 R N 0.207 120.735 120.500 0.047 0.000 2.115 117 R HA -0.041 4.300 4.340 0.001 0.000 0.226 117 R C 2.362 178.658 176.300 -0.006 0.000 1.100 117 R CA 0.967 57.070 56.100 0.005 0.000 0.980 117 R CB -0.243 30.048 30.300 -0.014 0.000 0.875 117 R HN 0.187 nan 8.270 nan 0.000 0.445 118 L N 0.498 121.730 121.223 0.016 0.000 2.046 118 L HA -0.178 4.163 4.340 0.001 0.000 0.208 118 L C 2.279 179.178 176.870 0.047 0.000 1.077 118 L CA 0.890 55.737 54.840 0.012 0.000 0.747 118 L CB -0.324 41.748 42.059 0.021 0.000 0.896 118 L HN 0.160 nan 8.230 nan 0.000 0.432 119 I N 0.135 120.775 120.570 0.117 0.000 2.226 119 I HA -0.257 3.913 4.170 0.001 0.000 0.245 119 I C 2.834 179.013 176.117 0.104 0.000 1.100 119 I CA 1.547 62.948 61.300 0.168 0.000 1.374 119 I CB -1.393 36.734 38.000 0.212 0.000 1.057 119 I HN 0.198 nan 8.210 nan 0.000 0.413 120 A N 0.270 123.115 122.820 0.041 0.000 1.908 120 A HA -0.292 4.029 4.320 0.001 0.000 0.218 120 A C 2.284 179.837 177.584 -0.052 0.000 1.181 120 A CA 2.094 54.126 52.037 -0.009 0.000 0.627 120 A CB -0.675 18.309 19.000 -0.026 0.000 0.818 120 A HN 0.430 nan 8.150 nan 0.000 0.445 121 Q N -0.170 119.564 119.800 -0.110 0.000 2.119 121 Q HA 0.001 4.341 4.340 0.001 0.000 0.201 121 Q C 2.024 177.921 176.000 -0.171 0.000 0.972 121 Q CA 2.091 57.737 55.803 -0.261 0.000 0.847 121 Q CB -0.648 27.775 28.738 -0.525 0.000 0.903 121 Q HN 0.551 nan 8.270 nan 0.000 0.433 122 A N 0.650 123.460 122.820 -0.017 0.000 1.908 122 A HA -0.226 4.095 4.320 0.001 0.000 0.218 122 A C 1.980 179.736 177.584 0.287 0.000 1.181 122 A CA 1.782 53.943 52.037 0.207 0.000 0.627 122 A CB -0.478 18.666 19.000 0.241 0.000 0.818 122 A HN 0.411 nan 8.150 nan 0.000 0.445 123 K N -0.503 119.990 120.400 0.155 0.000 2.057 123 K HA -0.181 4.140 4.320 0.001 0.000 0.207 123 K C 2.323 178.865 176.600 -0.097 0.000 1.049 123 K CA 1.616 57.919 56.287 0.026 0.000 0.931 123 K CB -0.233 32.195 32.500 -0.120 0.000 0.714 123 K HN 0.646 nan 8.250 nan 0.000 0.440 124 Q N -0.320 119.456 119.800 -0.040 0.000 2.050 124 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 124 Q C 1.968 178.018 176.000 0.083 0.000 0.980 124 Q CA 1.657 57.440 55.803 -0.034 0.000 0.840 124 Q CB -0.282 28.441 28.738 -0.024 0.000 0.898 124 Q HN 0.438 nan 8.270 nan 0.000 0.424 125 W N 1.373 122.692 121.300 0.032 0.000 2.358 125 W HA -0.204 4.457 4.660 0.000 0.000 0.303 125 W C 2.310 178.895 176.519 0.110 0.000 1.208 125 W CA 1.978 59.406 57.345 0.138 0.000 1.274 125 W CB -0.363 29.284 29.460 0.310 0.000 1.138 125 W HN 0.122 nan 8.180 nan 0.000 0.515 126 A N 0.717 123.676 122.820 0.232 0.000 1.865 126 A HA -0.264 4.057 4.320 0.001 0.000 0.217 126 A C 1.969 179.511 177.584 -0.071 0.000 1.191 126 A CA 2.360 54.441 52.037 0.073 0.000 0.623 126 A CB -0.899 18.338 19.000 0.395 0.000 0.826 126 A HN 0.384 nan 8.150 nan 0.000 0.444 127 K N -0.396 119.951 120.400 -0.090 0.000 2.063 127 K HA -0.171 4.149 4.320 0.001 0.000 0.208 127 K C 1.959 178.478 176.600 -0.135 0.000 1.048 127 K CA 1.660 57.861 56.287 -0.143 0.000 0.928 127 K CB -0.229 32.120 32.500 -0.251 0.000 0.713 127 K HN 0.631 nan 8.250 nan 0.000 0.442 128 E N -0.237 119.878 120.200 -0.141 0.000 2.160 128 E HA -0.137 4.214 4.350 0.001 0.000 0.195 128 E C 1.705 178.192 176.600 -0.189 0.000 0.991 128 E CA 1.017 57.337 56.400 -0.134 0.000 0.810 128 E CB -0.058 29.588 29.700 -0.089 0.000 0.742 128 E HN 0.422 nan 8.360 nan 0.000 0.466 129 G N 0.667 109.283 108.800 -0.306 0.000 3.233 129 G HA2 -0.028 3.932 3.960 0.001 0.000 0.227 129 G HA3 -0.028 3.932 3.960 0.001 0.000 0.227 129 G C 0.148 174.931 174.900 -0.195 0.000 1.175 129 G CA -0.095 44.815 45.100 -0.317 0.000 0.781 129 G HN 0.105 nan 8.290 nan 0.000 0.542 133 G N 0.979 108.839 108.800 -1.567 0.000 2.428 133 G HA2 0.590 4.550 3.960 0.001 0.000 0.304 133 G HA3 0.590 4.550 3.960 0.001 0.000 0.304 133 G C -1.628 172.546 174.900 -1.210 0.000 1.303 133 G CA -0.330 43.456 45.100 -2.190 0.000 0.825 133 G HN 0.356 nan 8.290 nan 0.000 0.484 137 E N 0.332 120.414 120.200 -0.198 0.000 2.210 137 E HA 0.701 5.052 4.350 0.001 0.000 0.266 137 E C -1.415 175.155 176.600 -0.049 0.000 0.883 137 E CA -0.140 56.220 56.400 -0.067 0.000 0.761 137 E CB 2.459 32.237 29.700 0.131 0.000 1.156 137 E HN 0.850 nan 8.360 nan 0.000 0.412 138 T N 2.307 116.857 114.554 -0.006 0.000 2.716 138 T HA 0.422 4.773 4.350 0.001 0.000 0.286 138 T C -1.439 173.316 174.700 0.092 0.000 1.052 138 T CA -0.505 61.628 62.100 0.055 0.000 1.024 138 T CB 1.602 70.511 68.868 0.068 0.000 1.349 138 T HN 0.437 nan 8.240 nan 0.000 0.525 139 Q N 1.527 121.387 119.800 0.101 0.000 2.301 139 Q HA 0.409 4.749 4.340 0.001 0.000 0.267 139 Q C 0.996 177.068 176.000 0.120 0.000 1.035 139 Q CA -0.872 55.014 55.803 0.138 0.000 0.856 139 Q CB 1.051 29.848 28.738 0.098 0.000 1.337 139 Q HN 0.674 nan 8.270 nan 0.000 0.450 140 N N 0.896 119.674 118.700 0.129 0.000 2.443 140 N HA -0.177 4.564 4.740 0.001 0.000 0.184 140 N C 0.273 175.828 175.510 0.075 0.000 1.037 140 N CA 1.176 54.280 53.050 0.090 0.000 0.896 140 N CB -0.116 38.423 38.487 0.086 0.000 0.959 140 N HN 0.651 nan 8.380 nan 0.000 0.442 141 N N -0.320 118.440 118.700 0.100 0.000 2.336 141 N HA -0.059 4.681 4.740 0.001 0.000 0.189 141 N C -0.290 175.285 175.510 0.107 0.000 1.113 141 N CA -0.069 53.042 53.050 0.103 0.000 0.858 141 N CB -0.505 38.064 38.487 0.137 0.000 0.970 141 N HN 0.076 nan 8.380 nan 0.000 0.471 142 N N 1.070 119.802 118.700 0.053 0.000 3.234 142 N HA 0.145 4.886 4.740 0.001 0.000 0.272 142 N C 0.537 175.973 175.510 -0.124 0.000 1.254 142 N CA -0.314 52.674 53.050 -0.103 0.000 1.087 142 N CB 0.438 38.751 38.487 -0.291 0.000 1.356 142 N HN -0.148 nan 8.380 nan 0.000 0.511 143 V N 1.316 121.192 119.914 -0.065 0.000 2.407 143 V HA -0.203 3.918 4.120 0.001 0.000 0.248 143 V C 2.388 178.420 176.094 -0.102 0.000 1.055 143 V CA 2.024 64.289 62.300 -0.058 0.000 1.049 143 V CB -0.857 30.957 31.823 -0.015 0.000 0.662 143 V HN 0.599 nan 8.190 nan 0.000 0.455 144 A N 0.300 123.031 122.820 -0.148 0.000 1.883 144 A HA -0.178 4.143 4.320 0.001 0.000 0.217 144 A C 2.450 179.888 177.584 -0.243 0.000 1.186 144 A CA 2.322 54.251 52.037 -0.180 0.000 0.624 144 A CB -0.840 18.031 19.000 -0.214 0.000 0.822 144 A HN 0.577 nan 8.150 nan 0.000 0.444 145 A N -1.068 121.552 122.820 -0.334 0.000 1.902 145 A HA -0.155 4.166 4.320 0.001 0.000 0.217 145 A C 2.324 179.731 177.584 -0.295 0.000 1.181 145 A CA 1.666 53.484 52.037 -0.364 0.000 0.623 145 A CB -1.296 17.508 19.000 -0.325 0.000 0.818 145 A HN 0.617 nan 8.150 nan 0.000 0.443 146 C N -0.324 118.854 119.300 -0.203 0.000 2.429 146 C HA -0.072 4.389 4.460 0.001 0.000 0.277 146 C C 2.725 177.519 174.990 -0.327 0.000 1.262 146 C CA 1.207 60.067 59.018 -0.264 0.000 1.733 146 C CB -0.772 27.009 27.740 0.068 0.000 2.010 146 C HN 0.499 nan 8.230 nan 0.000 0.483 147 K N 0.393 120.703 120.400 -0.150 0.000 2.097 147 K HA -0.096 4.224 4.320 0.001 0.000 0.205 147 K C 1.733 178.256 176.600 -0.128 0.000 1.050 147 K CA 1.205 57.447 56.287 -0.075 0.000 0.938 147 K CB -0.829 31.662 32.500 -0.015 0.000 0.718 147 K HN 0.629 nan 8.250 nan 0.000 0.442 148 F N 0.987 120.717 119.950 -0.367 0.000 2.102 148 F HA -0.260 4.268 4.527 0.001 0.000 0.298 148 F C 1.973 177.477 175.800 -0.492 0.000 1.105 148 F CA 1.458 59.191 58.000 -0.445 0.000 1.239 148 F CB -0.449 38.188 39.000 -0.605 0.000 0.991 148 F HN -0.058 nan 8.300 nan 0.000 0.474 149 Y N 0.682 120.601 120.300 -0.636 0.000 2.242 149 Y HA -0.162 4.389 4.550 0.001 0.000 0.291 149 Y C 2.631 178.268 175.900 -0.439 0.000 1.137 149 Y CA 1.708 59.291 58.100 -0.862 0.000 1.181 149 Y CB -1.078 36.559 38.460 -1.371 0.000 0.989 149 Y HN 0.258 nan 8.280 nan 0.000 0.527 150 E N 0.294 120.327 120.200 -0.279 0.000 2.106 150 E HA -0.186 4.165 4.350 0.001 0.000 0.192 150 E C 1.832 178.457 176.600 0.042 0.000 0.984 150 E CA 1.046 57.481 56.400 0.057 0.000 0.806 150 E CB 0.151 29.963 29.700 0.186 0.000 0.750 150 E HN 0.152 nan 8.360 nan 0.000 0.458 151 K N 0.000 120.356 120.400 -0.074 0.000 2.211 151 K HA -0.063 4.258 4.320 0.001 0.000 0.203 151 K C 1.889 178.435 176.600 -0.089 0.000 1.050 151 K CA 0.657 56.903 56.287 -0.069 0.000 0.945 151 K CB -0.432 32.016 32.500 -0.087 0.000 0.732 151 K HN 0.264 nan 8.250 nan 0.000 0.451 152 C N 0.225 119.433 119.300 -0.154 0.000 2.576 152 C HA 0.205 4.665 4.460 0.001 0.000 0.267 152 C C 1.528 176.576 174.990 0.096 0.000 1.364 152 C CA 0.413 59.393 59.018 -0.064 0.000 1.723 152 C CB -1.115 26.533 27.740 -0.152 0.000 1.778 152 C HN 0.713 nan 8.230 nan 0.000 0.572 153 G N -0.235 108.639 108.800 0.124 0.000 2.176 153 G HA2 -0.218 3.743 3.960 0.001 0.000 0.232 153 G HA3 -0.218 3.743 3.960 0.001 0.000 0.232 153 G C -0.034 174.951 174.900 0.142 0.000 0.986 153 G CA -0.447 44.712 45.100 0.098 0.000 0.643 153 G HN 0.387 nan 8.290 nan 0.000 0.522 154 F N 0.636 120.682 119.950 0.160 0.000 2.410 154 F HA 0.556 5.083 4.527 0.001 0.000 0.334 154 F C 1.049 177.145 175.800 0.494 0.000 1.134 154 F CA 0.039 58.222 58.000 0.306 0.000 1.227 154 F CB 1.378 40.557 39.000 0.299 0.000 1.194 154 F HN 0.370 nan 8.300 nan 0.000 0.571 155 V N 0.618 120.930 119.914 0.664 0.000 2.914 155 V HA 0.581 4.702 4.120 0.001 0.000 0.314 155 V C -0.419 175.837 176.094 0.269 0.000 1.084 155 V CA -1.281 61.292 62.300 0.455 0.000 0.963 155 V CB 1.811 33.785 31.823 0.252 0.000 1.025 155 V HN 0.579 nan 8.190 nan 0.000 0.432 156 I N 3.190 123.664 120.570 -0.159 0.000 2.471 156 I HA 0.412 4.582 4.170 0.001 0.000 0.286 156 I C 1.427 177.527 176.117 -0.028 0.000 1.079 156 I CA 0.677 61.732 61.300 -0.407 0.000 1.398 156 I CB 1.283 38.943 38.000 -0.566 0.000 1.403 156 I HN 0.958 nan 8.210 nan 0.000 0.530 157 G N 4.298 113.184 108.800 0.143 0.000 2.850 157 G HA2 0.496 4.457 3.960 0.001 0.000 0.211 157 G HA3 0.496 4.457 3.960 0.001 0.000 0.211 157 G C 0.433 175.381 174.900 0.081 0.000 1.124 157 G CA 0.399 45.526 45.100 0.045 0.000 0.769 157 G HN 0.807 nan 8.290 nan 0.000 0.535 158 G N -0.808 108.125 108.800 0.222 0.000 2.550 158 G HA2 0.605 4.566 3.960 0.001 0.000 0.293 158 G HA3 0.605 4.566 3.960 0.001 0.000 0.293 158 G C -1.466 173.684 174.900 0.418 0.000 1.402 158 G CA -0.495 44.744 45.100 0.232 0.000 0.784 158 G HN 0.692 nan 8.290 nan 0.000 0.482 159 F N -1.652 118.440 119.950 0.238 0.000 2.741 159 F HA 0.864 5.391 4.527 0.001 0.000 0.313 159 F C -1.984 173.915 175.800 0.164 0.000 1.153 159 F CA -1.178 56.929 58.000 0.178 0.000 0.931 159 F CB 2.396 41.448 39.000 0.086 0.000 1.335 159 F HN 0.530 nan 8.300 nan 0.000 0.460 160 D N 1.187 121.702 120.400 0.192 0.000 2.738 160 D HA 0.229 4.869 4.640 0.001 0.000 0.218 160 D C -0.837 175.505 176.300 0.070 0.000 1.345 160 D CA -0.386 53.577 54.000 -0.062 0.000 0.943 160 D CB 1.383 42.145 40.800 -0.063 0.000 1.514 160 D HN 0.537 nan 8.370 nan 0.000 0.585 161 F N 2.350 122.412 119.950 0.187 0.000 2.727 161 F HA 0.369 4.896 4.527 0.001 0.000 0.302 161 F C 0.823 176.674 175.800 0.085 0.000 1.097 161 F CA -0.312 57.777 58.000 0.148 0.000 1.330 161 F CB -0.072 39.034 39.000 0.176 0.000 1.084 161 F HN 0.209 nan 8.300 nan 0.000 0.578 162 L N -0.732 120.485 121.223 -0.009 0.000 2.672 162 L HA 0.194 4.534 4.340 0.001 0.000 0.236 162 L C 2.184 179.044 176.870 -0.017 0.000 1.092 162 L CA 0.070 54.932 54.840 0.037 0.000 0.887 162 L CB 0.134 42.181 42.059 -0.020 0.000 1.168 162 L HN 0.124 nan 8.230 nan 0.000 0.502 163 V N 0.085 119.921 119.914 -0.131 0.000 2.392 163 V HA -0.306 3.814 4.120 0.001 0.000 0.249 163 V C 2.007 178.042 176.094 -0.098 0.000 1.059 163 V CA 2.065 64.259 62.300 -0.178 0.000 1.051 163 V CB -0.306 31.344 31.823 -0.288 0.000 0.658 163 V HN 0.428 nan 8.190 nan 0.000 0.455 164 Y N -0.126 120.229 120.300 0.092 0.000 2.490 164 Y HA 0.212 4.763 4.550 0.001 0.000 0.281 164 Y C 2.202 178.148 175.900 0.076 0.000 1.174 164 Y CA -0.124 58.027 58.100 0.085 0.000 1.295 164 Y CB -0.352 38.163 38.460 0.092 0.000 1.062 164 Y HN 0.195 nan 8.280 nan 0.000 0.522 165 K N -0.118 120.395 120.400 0.188 0.000 2.211 165 K HA -0.020 4.301 4.320 0.001 0.000 0.203 165 K C 2.235 178.899 176.600 0.106 0.000 1.050 165 K CA 0.948 57.318 56.287 0.138 0.000 0.945 165 K CB -0.715 31.854 32.500 0.115 0.000 0.732 165 K HN 0.454 nan 8.250 nan 0.000 0.451 166 G N 1.136 109.996 108.800 0.100 0.000 2.443 166 G HA2 -0.170 3.791 3.960 0.001 0.000 0.219 166 G HA3 -0.170 3.791 3.960 0.001 0.000 0.219 166 G C 1.578 176.525 174.900 0.079 0.000 1.131 166 G CA 0.309 45.454 45.100 0.076 0.000 0.775 166 G HN 0.166 nan 8.290 nan 0.000 0.547 167 L N -1.035 120.251 121.223 0.105 0.000 2.162 167 L HA 0.233 4.574 4.340 0.001 0.000 0.205 167 L C 1.067 177.978 176.870 0.068 0.000 1.086 167 L CA 0.392 55.285 54.840 0.087 0.000 0.778 167 L CB -0.034 42.088 42.059 0.105 0.000 0.928 167 L HN 0.205 nan 8.230 nan 0.000 0.446 171 S N 1.181 116.915 115.700 0.056 0.000 2.564 171 S HA 0.480 4.950 4.470 0.001 0.000 0.278 171 S C -0.057 174.602 174.600 0.099 0.000 1.333 171 S CA -0.259 57.983 58.200 0.068 0.000 1.048 171 S CB 0.803 64.054 63.200 0.084 0.000 0.900 171 S HN 0.209 nan 8.310 nan 0.000 0.505 172 D N 0.870 121.329 120.400 0.098 0.000 2.440 172 D HA 0.171 4.812 4.640 0.001 0.000 0.216 172 D C -0.449 175.947 176.300 0.159 0.000 1.150 172 D CA -0.028 54.040 54.000 0.114 0.000 0.832 172 D CB 0.251 41.099 40.800 0.079 0.000 0.992 172 D HN 0.592 nan 8.370 nan 0.000 0.502 173 E N 0.434 120.749 120.200 0.192 0.000 2.384 173 E HA 0.202 4.553 4.350 0.001 0.000 0.266 173 E C -0.149 176.686 176.600 0.390 0.000 1.012 173 E CA 0.022 56.570 56.400 0.248 0.000 0.901 173 E CB 1.384 31.177 29.700 0.155 0.000 0.967 173 E HN -0.181 nan 8.360 nan 0.000 0.435 174 V N 2.204 122.322 119.914 0.340 0.000 2.448 174 V HA 0.571 4.692 4.120 0.001 0.000 0.295 174 V C 0.016 176.295 176.094 0.308 0.000 1.025 174 V CA -1.137 61.357 62.300 0.323 0.000 0.859 174 V CB 1.680 33.661 31.823 0.264 0.000 0.988 174 V HN 0.796 nan 8.190 nan 0.000 0.431 175 A N 6.351 129.268 122.820 0.163 0.000 2.401 175 A HA 0.746 5.067 4.320 0.001 0.000 0.259 175 A C -0.383 177.078 177.584 -0.205 0.000 1.103 175 A CA -0.067 51.942 52.037 -0.048 0.000 0.789 175 A CB 0.034 18.790 19.000 -0.406 0.000 1.035 175 A HN 0.770 nan 8.150 nan 0.000 0.491 176 I N 2.015 122.397 120.570 -0.312 0.000 2.466 176 I HA 0.291 4.462 4.170 0.001 0.000 0.289 176 I C -1.405 174.426 176.117 -0.476 0.000 1.026 176 I CA -0.418 60.715 61.300 -0.279 0.000 1.078 176 I CB 1.721 39.661 38.000 -0.100 0.000 1.249 176 I HN 0.623 nan 8.210 nan 0.000 0.429 177 Y N 4.213 124.478 120.300 -0.058 0.000 2.342 177 Y HA 0.360 4.911 4.550 0.001 0.000 0.338 177 Y C -0.686 175.133 175.900 -0.134 0.000 0.965 177 Y CA -0.541 57.533 58.100 -0.044 0.000 1.159 177 Y CB 1.024 39.538 38.460 0.090 0.000 1.157 177 Y HN 0.444 nan 8.280 nan 0.000 0.486 178 W N 3.214 124.428 121.300 -0.144 0.000 2.551 178 W HA 0.617 5.278 4.660 0.001 0.000 0.330 178 W C -1.292 175.119 176.519 -0.180 0.000 1.063 178 W CA -0.813 56.497 57.345 -0.058 0.000 1.222 178 W CB 1.051 30.357 29.460 -0.257 0.000 1.349 178 W HN 0.347 nan 8.180 nan 0.000 0.536 179 Y N 2.684 123.308 120.300 0.540 0.000 2.492 179 Y HA 0.565 5.116 4.550 0.001 0.000 0.346 179 Y C -0.861 175.162 175.900 0.205 0.000 0.997 179 Y CA -1.319 57.016 58.100 0.392 0.000 1.025 179 Y CB 1.779 40.353 38.460 0.190 0.000 1.263 179 Y HN 0.140 nan 8.280 nan 0.000 0.454 180 L N 4.211 125.450 121.223 0.027 0.000 2.415 180 L HA 0.405 4.746 4.340 0.001 0.000 0.268 180 L C -1.204 175.501 176.870 -0.275 0.000 0.984 180 L CA -0.445 54.175 54.840 -0.366 0.000 0.853 180 L CB 0.625 42.000 42.059 -1.140 0.000 1.215 180 L HN 0.732 nan 8.230 nan 0.000 0.419 181 H N 4.733 123.689 119.070 -0.189 0.000 2.527 181 H HA 0.316 4.873 4.556 0.001 0.000 0.321 181 H C -1.170 174.023 175.328 -0.225 0.000 1.087 181 H CA -0.463 55.423 56.048 -0.270 0.000 1.337 181 H CB 0.798 30.541 29.762 -0.032 0.000 1.440 181 H HN 0.439 nan 8.280 nan 0.000 0.490 182 F N 4.050 123.705 119.950 -0.491 0.000 2.472 182 F HA 0.129 4.657 4.527 0.001 0.000 0.364 182 F C 0.625 176.331 175.800 -0.157 0.000 1.090 182 F CA -0.290 57.540 58.000 -0.283 0.000 1.188 182 F CB 0.250 39.080 39.000 -0.284 0.000 1.105 182 F HN 0.490 nan 8.300 nan 0.000 0.536 183 D N 0.000 120.507 120.400 0.179 0.000 6.856 183 D HA 0.000 4.641 4.640 0.001 0.000 0.175 183 D CA 0.000 54.092 54.000 0.153 0.000 0.868 183 D CB 0.000 40.890 40.800 0.150 0.000 0.688 183 D HN 0.000 nan 8.370 nan 0.000 0.683