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 2y3w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTELLFNKRL QVLVKXXXXX ERRSVIRVSI ELQLPSSPVH RKDLVVRLTD DATA SEQUENCE DTDLYFLYNL IISEEDFQSL KVQQGLLIDF TSFPQKFIDL LEQCICEQDK DATA SEQUENCE ENPRFLLQLS SXXXXXXHSP SNLNIVETNA DKHLTHLSLK LLPGSDTDIK DATA SEQUENCE KYLASCLSSV KEEKQQLQQK LRKTEED 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 T N -1.273 113.302 114.554 0.034 0.000 2.767 2 T HA 0.683 5.033 4.350 0.001 0.000 0.288 2 T C 0.031 174.751 174.700 0.033 0.000 0.963 2 T CA -0.371 61.753 62.100 0.040 0.000 1.019 2 T CB 1.571 70.466 68.868 0.046 0.000 0.923 2 T HN 0.330 nan 8.240 nan 0.000 0.468 3 E N 2.278 122.499 120.200 0.033 0.000 2.175 3 E HA 0.383 4.733 4.350 0.001 0.000 0.278 3 E C -0.748 175.868 176.600 0.028 0.000 0.969 3 E CA -1.053 55.361 56.400 0.024 0.000 0.796 3 E CB 1.650 31.360 29.700 0.017 0.000 1.104 3 E HN 0.510 nan 8.360 nan 0.000 0.395 4 L N 4.703 125.939 121.223 0.021 0.000 2.315 4 L HA 0.114 4.454 4.340 0.001 0.000 0.283 4 L C -0.005 176.877 176.870 0.019 0.000 1.089 4 L CA 0.493 55.347 54.840 0.024 0.000 0.833 4 L CB 0.226 42.291 42.059 0.010 0.000 1.170 4 L HN 0.723 nan 8.230 nan 0.000 0.442 5 L N 5.346 126.591 121.223 0.037 0.000 2.408 5 L HA 0.291 4.631 4.340 0.001 0.000 0.215 5 L C -0.213 176.723 176.870 0.110 0.000 1.081 5 L CA 0.141 55.004 54.840 0.040 0.000 0.840 5 L CB 0.054 42.119 42.059 0.011 0.000 1.002 5 L HN 0.581 nan 8.230 nan 0.000 0.468 6 F N 0.133 120.032 119.950 -0.085 0.000 2.690 6 F HA 0.437 4.964 4.527 0.001 0.000 0.311 6 F C -1.620 174.134 175.800 -0.077 0.000 1.111 6 F CA -0.994 56.943 58.000 -0.105 0.000 1.003 6 F CB 1.308 40.202 39.000 -0.177 0.000 1.283 6 F HN -0.245 nan 8.300 nan 0.000 0.442 7 N N 4.953 123.249 118.700 -0.674 0.000 2.875 7 N HA 0.321 5.062 4.740 0.001 0.000 0.253 7 N C -2.131 173.046 175.510 -0.555 0.000 1.296 7 N CA -0.365 52.451 53.050 -0.391 0.000 0.816 7 N CB 1.275 39.677 38.487 -0.143 0.000 1.504 7 N HN 0.771 nan 8.380 nan 0.000 0.582 8 K N 1.663 121.761 120.400 -0.503 0.000 2.512 8 K HA 0.507 4.828 4.320 0.001 0.000 0.263 8 K C -0.531 176.048 176.600 -0.034 0.000 0.966 8 K CA -0.795 55.314 56.287 -0.297 0.000 0.851 8 K CB 2.453 34.711 32.500 -0.404 0.000 1.395 8 K HN 0.256 nan 8.250 nan 0.000 0.440 9 R N 1.131 121.620 120.500 -0.019 0.000 2.357 9 R HA 0.461 4.802 4.340 0.001 0.000 0.296 9 R C -0.654 175.673 176.300 0.045 0.000 1.052 9 R CA -0.555 55.560 56.100 0.026 0.000 0.988 9 R CB 0.341 30.646 30.300 0.008 0.000 1.025 9 R HN 0.259 nan 8.270 nan 0.000 0.469 10 L N 1.579 122.837 121.223 0.059 0.000 2.371 10 L HA 0.246 4.587 4.340 0.001 0.000 0.262 10 L C -0.373 176.518 176.870 0.034 0.000 1.006 10 L CA -0.891 53.983 54.840 0.057 0.000 0.818 10 L CB 2.064 44.172 42.059 0.081 0.000 1.354 10 L HN 0.350 nan 8.230 nan 0.000 0.415 11 Q N 1.899 121.715 119.800 0.026 0.000 2.297 11 Q HA 0.397 4.737 4.340 0.001 0.000 0.267 11 Q C -0.930 175.082 176.000 0.020 0.000 1.006 11 Q CA -0.019 55.793 55.803 0.015 0.000 0.896 11 Q CB 1.500 30.246 28.738 0.014 0.000 1.186 11 Q HN 0.363 nan 8.270 nan 0.000 0.392 12 V N 3.931 123.851 119.914 0.009 0.000 2.656 12 V HA 0.351 4.471 4.120 0.001 0.000 0.307 12 V C -0.076 176.018 176.094 -0.000 0.000 1.051 12 V CA -0.774 61.533 62.300 0.013 0.000 0.893 12 V CB 2.117 33.952 31.823 0.020 0.000 0.999 12 V HN 0.640 nan 8.190 nan 0.000 0.426 13 L N 4.666 125.890 121.223 0.003 0.000 2.312 13 L HA 0.386 4.727 4.340 0.001 0.000 0.287 13 L C -0.421 176.446 176.870 -0.004 0.000 1.091 13 L CA -0.281 54.558 54.840 -0.002 0.000 0.846 13 L CB 1.137 43.195 42.059 -0.001 0.000 1.219 13 L HN 0.418 nan 8.230 nan 0.000 0.439 14 V N 3.868 123.778 119.914 -0.008 0.000 2.432 14 V HA 0.306 4.426 4.120 0.001 0.000 0.275 14 V C 0.322 176.418 176.094 0.003 0.000 1.043 14 V CA -0.472 61.825 62.300 -0.005 0.000 0.925 14 V CB 1.475 33.295 31.823 -0.005 0.000 0.985 14 V HN 0.556 nan 8.190 nan 0.000 0.466 22 R N 2.533 123.032 120.500 -0.001 0.000 2.692 22 R HA 0.540 4.880 4.340 0.001 0.000 0.269 22 R C -1.518 174.773 176.300 -0.015 0.000 1.030 22 R CA -1.082 55.013 56.100 -0.008 0.000 0.882 22 R CB 1.618 31.910 30.300 -0.013 0.000 1.250 22 R HN 0.404 nan 8.270 nan 0.000 0.465 23 R N 1.870 122.360 120.500 -0.017 0.000 2.288 23 R HA 0.385 4.726 4.340 0.001 0.000 0.326 23 R C -1.314 174.968 176.300 -0.030 0.000 0.959 23 R CA -0.241 55.848 56.100 -0.018 0.000 0.834 23 R CB 1.317 31.611 30.300 -0.010 0.000 1.157 23 R HN 0.880 nan 8.270 nan 0.000 0.470 24 S N 1.664 117.338 115.700 -0.043 0.000 2.599 24 S HA 0.424 4.895 4.470 0.001 0.000 0.287 24 S C -0.577 173.991 174.600 -0.054 0.000 1.105 24 S CA -0.908 57.255 58.200 -0.062 0.000 0.899 24 S CB 2.000 65.135 63.200 -0.108 0.000 1.100 24 S HN 0.220 nan 8.310 nan 0.000 0.482 25 V N 2.875 122.759 119.914 -0.050 0.000 2.455 25 V HA 0.355 4.476 4.120 0.001 0.000 0.273 25 V C -0.491 175.581 176.094 -0.036 0.000 1.045 25 V CA -0.273 62.009 62.300 -0.029 0.000 0.976 25 V CB 0.144 31.956 31.823 -0.019 0.000 0.993 25 V HN 0.704 nan 8.190 nan 0.000 0.475 26 I N 5.137 125.706 120.570 -0.001 0.000 2.569 26 I HA 0.488 4.658 4.170 0.001 0.000 0.296 26 I C 0.170 176.335 176.117 0.080 0.000 1.028 26 I CA -0.786 60.535 61.300 0.035 0.000 1.082 26 I CB 1.963 40.005 38.000 0.071 0.000 1.264 26 I HN 0.590 nan 8.210 nan 0.000 0.429 27 R N 4.343 124.908 120.500 0.108 0.000 2.265 27 R HA 0.564 4.904 4.340 0.001 0.000 0.314 27 R C -1.462 174.922 176.300 0.140 0.000 1.053 27 R CA -0.265 55.901 56.100 0.110 0.000 0.931 27 R CB 0.947 31.312 30.300 0.108 0.000 1.024 27 R HN 0.441 nan 8.270 nan 0.000 0.457 28 V N 3.860 123.871 119.914 0.162 0.000 2.409 28 V HA 0.300 4.421 4.120 0.001 0.000 0.291 28 V C -0.391 175.847 176.094 0.241 0.000 1.020 28 V CA -0.477 61.936 62.300 0.189 0.000 0.848 28 V CB 1.526 33.455 31.823 0.178 0.000 0.990 28 V HN 0.837 nan 8.190 nan 0.000 0.430 29 S N 6.095 121.897 115.700 0.170 0.000 2.482 29 S HA 0.801 5.272 4.470 0.001 0.000 0.303 29 S C -0.935 173.748 174.600 0.139 0.000 1.091 29 S CA -0.536 57.764 58.200 0.167 0.000 1.057 29 S CB 0.963 64.237 63.200 0.123 0.000 1.031 29 S HN 0.552 nan 8.310 nan 0.000 0.485 30 I N 3.632 124.288 120.570 0.144 0.000 2.447 30 I HA 0.476 4.646 4.170 0.001 0.000 0.287 30 I C -0.421 175.746 176.117 0.083 0.000 1.023 30 I CA -0.462 60.888 61.300 0.083 0.000 1.083 30 I CB 2.031 40.012 38.000 -0.032 0.000 1.245 30 I HN 0.662 nan 8.210 nan 0.000 0.434 31 E N 5.918 126.169 120.200 0.085 0.000 2.410 31 E HA 0.684 5.035 4.350 0.001 0.000 0.269 31 E C -1.372 175.273 176.600 0.074 0.000 0.937 31 E CA -0.962 55.482 56.400 0.073 0.000 0.793 31 E CB 3.121 32.868 29.700 0.079 0.000 1.314 31 E HN 0.363 nan 8.360 nan 0.000 0.447 32 L N 1.825 123.084 121.223 0.060 0.000 2.329 32 L HA 0.418 4.758 4.340 0.001 0.000 0.279 32 L C -0.513 176.401 176.870 0.073 0.000 1.014 32 L CA -0.433 54.449 54.840 0.070 0.000 0.814 32 L CB 1.454 43.538 42.059 0.043 0.000 1.257 32 L HN 0.544 nan 8.230 nan 0.000 0.424 33 Q N 2.958 122.811 119.800 0.089 0.000 2.456 33 Q HA 0.580 4.920 4.340 0.001 0.000 0.284 33 Q C -1.334 174.714 176.000 0.081 0.000 1.061 33 Q CA -1.064 54.785 55.803 0.076 0.000 0.799 33 Q CB 2.064 30.846 28.738 0.072 0.000 1.445 33 Q HN 0.440 nan 8.270 nan 0.000 0.411 34 L N 2.308 123.571 121.223 0.066 0.000 2.540 34 L HA 0.208 4.549 4.340 0.001 0.000 0.276 34 L C -1.941 174.967 176.870 0.065 0.000 1.212 34 L CA -1.274 53.605 54.840 0.065 0.000 0.893 34 L CB -0.136 41.954 42.059 0.052 0.000 1.138 34 L HN 0.559 nan 8.230 nan 0.000 0.491 35 P HA 0.215 nan 4.420 nan 0.000 0.289 35 P C 0.337 177.661 177.300 0.039 0.000 1.299 35 P CA -0.561 62.573 63.100 0.056 0.000 0.766 35 P CB 0.604 32.349 31.700 0.075 0.000 1.226 36 S N -1.593 114.113 115.700 0.011 0.000 2.338 36 S HA -0.030 4.441 4.470 0.001 0.000 0.218 36 S C 0.787 175.409 174.600 0.037 0.000 1.032 36 S CA 1.222 59.426 58.200 0.007 0.000 0.999 36 S CB -0.517 62.666 63.200 -0.029 0.000 0.905 36 S HN 0.413 nan 8.310 nan 0.000 0.439 37 S N 1.795 117.538 115.700 0.071 0.000 2.509 37 S HA 0.353 4.823 4.470 0.001 0.000 0.297 37 S C -1.747 172.946 174.600 0.154 0.000 1.118 37 S CA -1.343 56.937 58.200 0.134 0.000 1.074 37 S CB 1.703 65.037 63.200 0.223 0.000 1.038 37 S HN 0.207 nan 8.310 nan 0.000 0.498 38 P HA -0.050 nan 4.420 nan 0.000 0.221 38 P C 1.489 178.821 177.300 0.053 0.000 1.150 38 P CA 0.532 63.673 63.100 0.068 0.000 0.800 38 P CB 0.081 31.806 31.700 0.042 0.000 0.787 39 V N 0.059 119.984 119.914 0.017 0.000 2.343 39 V HA -0.162 3.958 4.120 0.001 0.000 0.247 39 V C 0.808 176.835 176.094 -0.111 0.000 1.051 39 V CA 1.431 63.681 62.300 -0.084 0.000 1.036 39 V CB -1.380 30.329 31.823 -0.189 0.000 0.654 39 V HN 0.149 nan 8.190 nan 0.000 0.451 40 H N 0.864 119.938 119.070 0.008 0.000 2.815 40 H HA 0.318 4.874 4.556 0.001 0.000 0.350 40 H C 0.718 176.069 175.328 0.039 0.000 1.080 40 H CA -0.017 56.031 56.048 -0.000 0.000 1.433 40 H CB 0.177 29.917 29.762 -0.037 0.000 1.432 40 H HN 0.387 nan 8.280 nan 0.000 0.592 41 R N 2.068 122.682 120.500 0.189 0.000 2.827 41 R HA 0.034 4.375 4.340 0.001 0.000 0.269 41 R C 0.177 176.634 176.300 0.261 0.000 1.048 41 R CA -0.274 55.965 56.100 0.232 0.000 1.173 41 R CB 0.416 30.925 30.300 0.348 0.000 1.070 41 R HN 0.595 nan 8.270 nan 0.000 0.498 42 K N 1.494 122.029 120.400 0.225 0.000 2.591 42 K HA -0.103 4.217 4.320 0.001 0.000 0.280 42 K C -0.376 176.392 176.600 0.280 0.000 0.964 42 K CA 0.478 56.882 56.287 0.194 0.000 1.014 42 K CB 0.170 32.752 32.500 0.135 0.000 0.877 42 K HN 0.373 nan 8.250 nan 0.000 0.502 43 D N 1.800 122.319 120.400 0.197 0.000 2.389 43 D HA 0.055 4.696 4.640 0.001 0.000 0.247 43 D C -0.386 176.059 176.300 0.241 0.000 1.128 43 D CA -0.291 53.835 54.000 0.211 0.000 0.884 43 D CB 0.641 41.511 40.800 0.117 0.000 1.194 43 D HN 0.132 nan 8.370 nan 0.000 0.441 44 L N 3.318 124.734 121.223 0.323 0.000 2.281 44 L HA 0.230 4.571 4.340 0.001 0.000 0.285 44 L C -0.897 176.102 176.870 0.215 0.000 1.074 44 L CA -0.357 54.641 54.840 0.262 0.000 0.817 44 L CB 1.130 43.399 42.059 0.349 0.000 1.168 44 L HN 0.079 nan 8.230 nan 0.000 0.434 45 V N 5.945 125.959 119.914 0.165 0.000 2.435 45 V HA 0.531 4.651 4.120 0.001 0.000 0.290 45 V C -0.279 175.907 176.094 0.154 0.000 1.030 45 V CA -0.725 61.661 62.300 0.143 0.000 0.881 45 V CB 1.669 33.558 31.823 0.110 0.000 0.983 45 V HN 0.492 nan 8.190 nan 0.000 0.445 46 V N 5.471 125.482 119.914 0.162 0.000 2.448 46 V HA 0.619 4.740 4.120 0.001 0.000 0.295 46 V C -0.097 176.068 176.094 0.119 0.000 1.025 46 V CA -0.685 61.721 62.300 0.177 0.000 0.859 46 V CB 1.753 33.740 31.823 0.272 0.000 0.988 46 V HN 0.900 nan 8.190 nan 0.000 0.431 47 R N 4.616 125.172 120.500 0.094 0.000 2.575 47 R HA 0.672 5.013 4.340 0.001 0.000 0.293 47 R C -1.864 174.466 176.300 0.049 0.000 0.983 47 R CA -0.682 55.435 56.100 0.029 0.000 0.887 47 R CB 1.606 31.880 30.300 -0.044 0.000 1.184 47 R HN 0.690 nan 8.270 nan 0.000 0.445 48 L N 4.409 125.664 121.223 0.053 0.000 2.313 48 L HA 0.532 4.872 4.340 0.001 0.000 0.283 48 L C 0.050 176.998 176.870 0.130 0.000 1.013 48 L CA -0.664 54.259 54.840 0.139 0.000 0.816 48 L CB 1.752 43.937 42.059 0.210 0.000 1.236 48 L HN 0.854 nan 8.230 nan 0.000 0.419 49 T N -1.769 112.919 114.554 0.223 0.000 2.804 49 T HA 0.451 4.802 4.350 0.001 0.000 0.290 49 T C -1.227 173.706 174.700 0.389 0.000 1.099 49 T CA -0.812 61.464 62.100 0.292 0.000 1.011 49 T CB 2.872 71.785 68.868 0.076 0.000 1.291 49 T HN 0.468 nan 8.240 nan 0.000 0.523 50 D N -0.252 120.356 120.400 0.348 0.000 2.620 50 D HA 0.249 4.890 4.640 0.001 0.000 0.252 50 D C -0.255 176.119 176.300 0.124 0.000 1.207 50 D CA -0.358 53.731 54.000 0.148 0.000 0.884 50 D CB 2.019 42.827 40.800 0.013 0.000 1.262 50 D HN 0.445 nan 8.370 nan 0.000 0.552 51 D N 1.556 122.003 120.400 0.079 0.000 2.354 51 D HA -0.120 4.521 4.640 0.001 0.000 0.216 51 D C 1.792 178.115 176.300 0.039 0.000 0.970 51 D CA 1.334 55.373 54.000 0.064 0.000 0.905 51 D CB 0.415 41.237 40.800 0.037 0.000 0.903 51 D HN 0.580 nan 8.370 nan 0.000 0.508 52 T N -3.832 110.734 114.554 0.021 0.000 3.125 52 T HA -0.010 4.341 4.350 0.001 0.000 0.252 52 T C 0.726 175.418 174.700 -0.014 0.000 0.981 52 T CA -0.357 61.740 62.100 -0.004 0.000 1.069 52 T CB 0.218 69.073 68.868 -0.022 0.000 1.091 52 T HN -0.215 nan 8.240 nan 0.000 0.460 53 D N 1.781 122.181 120.400 -0.001 0.000 2.402 53 D HA 0.219 4.860 4.640 0.001 0.000 0.235 53 D C 0.958 177.313 176.300 0.091 0.000 1.226 53 D CA -0.332 53.674 54.000 0.009 0.000 0.918 53 D CB 0.386 41.206 40.800 0.034 0.000 1.043 53 D HN 0.353 nan 8.370 nan 0.000 0.506 54 L N 3.331 124.555 121.223 0.003 0.000 2.552 54 L HA -0.102 4.239 4.340 0.001 0.000 0.227 54 L C 1.025 178.088 176.870 0.321 0.000 1.146 54 L CA 0.382 55.293 54.840 0.119 0.000 0.858 54 L CB -0.184 41.898 42.059 0.039 0.000 0.969 54 L HN 0.443 nan 8.230 nan 0.000 0.451 55 Y N -1.422 118.965 120.300 0.145 0.000 2.482 55 Y HA 0.110 4.661 4.550 0.001 0.000 0.270 55 Y C 0.742 176.716 175.900 0.123 0.000 1.152 55 Y CA -1.467 56.702 58.100 0.114 0.000 1.292 55 Y CB -0.463 38.051 38.460 0.090 0.000 1.070 55 Y HN -0.026 nan 8.280 nan 0.000 0.528 56 F N 1.882 121.938 119.950 0.177 0.000 2.445 56 F HA 0.468 4.996 4.527 0.001 0.000 0.359 56 F C -0.717 175.119 175.800 0.060 0.000 1.101 56 F CA -0.956 57.111 58.000 0.111 0.000 1.177 56 F CB 0.433 39.503 39.000 0.117 0.000 1.110 56 F HN -0.131 nan 8.300 nan 0.000 0.522 57 L N 7.851 128.716 121.223 -0.596 0.000 2.614 57 L HA 0.444 4.784 4.340 0.001 0.000 0.264 57 L C -2.356 174.099 176.870 -0.691 0.000 0.940 57 L CA -0.502 54.038 54.840 -0.500 0.000 0.903 57 L CB 1.227 43.112 42.059 -0.290 0.000 1.306 57 L HN 0.525 nan 8.230 nan 0.000 0.410 58 Y N 3.715 123.733 120.300 -0.470 0.000 2.446 58 Y HA 0.738 5.290 4.550 0.002 0.000 0.345 58 Y C -0.142 175.654 175.900 -0.173 0.000 0.984 58 Y CA -0.442 57.480 58.100 -0.298 0.000 1.058 58 Y CB 2.159 40.464 38.460 -0.258 0.000 1.220 58 Y HN 0.770 nan 8.280 nan 0.000 0.455 59 N N 1.861 120.568 118.700 0.012 0.000 2.494 59 N HA 0.694 5.435 4.740 0.001 0.000 0.270 59 N C -2.395 173.145 175.510 0.051 0.000 1.285 59 N CA -0.801 52.260 53.050 0.018 0.000 0.812 59 N CB 2.222 40.691 38.487 -0.030 0.000 1.557 59 N HN 0.491 nan 8.380 nan 0.000 0.487 60 L N -0.040 121.226 121.223 0.072 0.000 2.526 60 L HA 0.632 4.973 4.340 0.001 0.000 0.263 60 L C -1.856 175.071 176.870 0.095 0.000 0.943 60 L CA -0.537 54.351 54.840 0.079 0.000 0.859 60 L CB 1.638 43.754 42.059 0.094 0.000 1.313 60 L HN 0.762 nan 8.230 nan 0.000 0.406 61 I N 5.994 126.611 120.570 0.078 0.000 2.354 61 I HA 0.440 4.610 4.170 0.001 0.000 0.292 61 I C -0.532 175.641 176.117 0.092 0.000 0.989 61 I CA -0.439 60.914 61.300 0.088 0.000 1.188 61 I CB 1.472 39.508 38.000 0.060 0.000 1.342 61 I HN 0.471 nan 8.210 nan 0.000 0.457 62 I N 5.981 126.638 120.570 0.145 0.000 2.428 62 I HA 0.168 4.339 4.170 0.001 0.000 0.279 62 I C 0.652 176.845 176.117 0.126 0.000 1.040 62 I CA -0.326 61.065 61.300 0.151 0.000 1.171 62 I CB 1.070 39.227 38.000 0.262 0.000 1.312 62 I HN 0.613 nan 8.210 nan 0.000 0.470 63 S N 3.135 118.823 115.700 -0.020 0.000 2.608 63 S HA 0.092 4.563 4.470 0.001 0.000 0.261 63 S C 1.154 175.483 174.600 -0.453 0.000 1.314 63 S CA -0.284 57.824 58.200 -0.152 0.000 0.992 63 S CB 1.487 64.576 63.200 -0.185 0.000 0.935 63 S HN 0.737 nan 8.310 nan 0.000 0.564 64 E N 0.866 120.652 120.200 -0.691 0.000 2.118 64 E HA -0.266 4.085 4.350 0.001 0.000 0.195 64 E C 1.940 178.278 176.600 -0.438 0.000 0.992 64 E CA 1.719 57.481 56.400 -1.064 0.000 0.804 64 E CB -0.241 29.143 29.700 -0.526 0.000 0.741 64 E HN 0.918 nan 8.360 nan 0.000 0.458 65 E N 0.043 120.094 120.200 -0.249 0.000 2.107 65 E HA -0.190 4.161 4.350 0.001 0.000 0.191 65 E C 1.650 178.176 176.600 -0.122 0.000 0.982 65 E CA 1.153 57.475 56.400 -0.130 0.000 0.809 65 E CB -0.167 29.457 29.700 -0.127 0.000 0.756 65 E HN 0.156 nan 8.360 nan 0.000 0.459 66 D N 0.568 120.884 120.400 -0.140 0.000 2.123 66 D HA -0.178 4.463 4.640 0.001 0.000 0.196 66 D C 1.580 177.828 176.300 -0.086 0.000 0.992 66 D CA 0.985 54.927 54.000 -0.097 0.000 0.833 66 D CB -0.343 40.416 40.800 -0.068 0.000 0.954 66 D HN 0.252 nan 8.370 nan 0.000 0.455 67 F N 1.490 121.299 119.950 -0.235 0.000 2.216 67 F HA -0.171 4.357 4.527 0.001 0.000 0.300 67 F C 2.269 177.968 175.800 -0.168 0.000 1.085 67 F CA 1.053 58.921 58.000 -0.220 0.000 1.326 67 F CB 0.023 38.938 39.000 -0.141 0.000 1.027 67 F HN -0.184 nan 8.300 nan 0.000 0.497 68 Q N 0.485 120.206 119.800 -0.132 0.000 2.061 68 Q HA -0.177 4.164 4.340 0.001 0.000 0.204 68 Q C 2.451 178.304 176.000 -0.246 0.000 0.984 68 Q CA 2.016 57.719 55.803 -0.167 0.000 0.846 68 Q CB -0.737 27.971 28.738 -0.050 0.000 0.902 68 Q HN 0.449 nan 8.270 nan 0.000 0.421 69 S N 1.153 116.733 115.700 -0.201 0.000 2.348 69 S HA -0.164 4.306 4.470 0.001 0.000 0.221 69 S C 1.979 176.429 174.600 -0.250 0.000 1.033 69 S CA 1.070 59.162 58.200 -0.180 0.000 1.010 69 S CB -0.458 62.663 63.200 -0.131 0.000 0.891 69 S HN 0.234 nan 8.310 nan 0.000 0.442 70 L N 2.208 123.231 121.223 -0.334 0.000 2.013 70 L HA -0.141 4.200 4.340 0.001 0.000 0.212 70 L C 2.329 178.910 176.870 -0.482 0.000 1.073 70 L CA 1.873 56.481 54.840 -0.386 0.000 0.753 70 L CB -0.532 41.260 42.059 -0.445 0.000 0.890 70 L HN 0.230 nan 8.230 nan 0.000 0.432 71 K N -1.112 118.833 120.400 -0.759 0.000 2.044 71 K HA -0.195 4.126 4.320 0.001 0.000 0.210 71 K C 1.799 178.223 176.600 -0.294 0.000 1.049 71 K CA 2.309 58.217 56.287 -0.632 0.000 0.927 71 K CB -0.162 31.929 32.500 -0.682 0.000 0.713 71 K HN 0.304 nan 8.250 nan 0.000 0.443 72 V N 1.293 121.065 119.914 -0.238 0.000 2.323 72 V HA -0.212 3.909 4.120 0.001 0.000 0.244 72 V C 2.389 178.411 176.094 -0.122 0.000 1.041 72 V CA 1.691 63.907 62.300 -0.141 0.000 1.025 72 V CB -0.677 31.078 31.823 -0.112 0.000 0.656 72 V HN 0.398 nan 8.190 nan 0.000 0.451 73 Q N 0.258 119.975 119.800 -0.137 0.000 2.062 73 Q HA -0.294 4.047 4.340 0.001 0.000 0.209 73 Q C 1.936 177.880 176.000 -0.092 0.000 0.996 73 Q CA 2.143 57.882 55.803 -0.107 0.000 0.859 73 Q CB -0.204 28.465 28.738 -0.115 0.000 0.920 73 Q HN 0.691 nan 8.270 nan 0.000 0.415 74 Q N -0.934 118.800 119.800 -0.109 0.000 2.220 74 Q HA 0.210 4.551 4.340 0.001 0.000 0.205 74 Q C 0.063 176.026 176.000 -0.062 0.000 0.865 74 Q CA 0.171 55.928 55.803 -0.077 0.000 0.960 74 Q CB 1.142 29.838 28.738 -0.071 0.000 1.097 74 Q HN 0.465 nan 8.270 nan 0.000 0.493 75 G N 2.079 110.835 108.800 -0.073 0.000 2.372 75 G HA2 -0.264 3.697 3.960 0.001 0.000 0.297 75 G HA3 -0.264 3.697 3.960 0.001 0.000 0.297 75 G C -0.229 174.657 174.900 -0.023 0.000 1.005 75 G CA 0.025 45.096 45.100 -0.048 0.000 1.173 75 G HN 0.291 nan 8.290 nan 0.000 0.511 76 L N 0.038 121.236 121.223 -0.042 0.000 2.290 76 L HA 0.349 4.690 4.340 0.001 0.000 0.284 76 L C 1.841 178.752 176.870 0.068 0.000 1.078 76 L CA -0.862 53.997 54.840 0.031 0.000 0.815 76 L CB 1.117 43.189 42.059 0.022 0.000 1.162 76 L HN 0.195 nan 8.230 nan 0.000 0.435 77 L N 4.064 125.350 121.223 0.106 0.000 2.341 77 L HA 0.071 4.412 4.340 0.001 0.000 0.214 77 L C 1.051 178.004 176.870 0.139 0.000 1.115 77 L CA 0.447 55.347 54.840 0.099 0.000 0.820 77 L CB -0.197 41.914 42.059 0.086 0.000 0.944 77 L HN 0.598 nan 8.230 nan 0.000 0.452 78 I N -3.683 117.011 120.570 0.207 0.000 3.110 78 I HA 0.370 4.541 4.170 0.001 0.000 0.314 78 I C -0.188 176.120 176.117 0.320 0.000 1.020 78 I CA -0.740 60.700 61.300 0.233 0.000 1.169 78 I CB 0.602 38.753 38.000 0.251 0.000 1.437 78 I HN -0.212 nan 8.210 nan 0.000 0.595 79 D N 0.482 121.020 120.400 0.230 0.000 2.277 79 D HA 0.177 4.817 4.640 0.001 0.000 0.250 79 D C 0.360 176.653 176.300 -0.013 0.000 1.032 79 D CA -0.623 53.510 54.000 0.221 0.000 0.947 79 D CB 1.379 42.259 40.800 0.132 0.000 1.159 79 D HN 0.554 nan 8.370 nan 0.000 0.460 80 F N 1.592 121.306 119.950 -0.393 0.000 2.192 80 F HA -0.203 4.324 4.527 0.001 0.000 0.301 80 F C 1.916 177.501 175.800 -0.358 0.000 1.079 80 F CA 1.732 59.152 58.000 -0.966 0.000 1.303 80 F CB -0.394 38.255 39.000 -0.585 0.000 1.024 80 F HN 0.336 nan 8.300 nan 0.000 0.494 81 T N -0.677 113.726 114.554 -0.252 0.000 2.833 81 T HA -0.140 4.211 4.350 0.001 0.000 0.269 81 T C 2.076 176.643 174.700 -0.222 0.000 1.054 81 T CA 1.658 63.607 62.100 -0.251 0.000 1.135 81 T CB -0.295 68.534 68.868 -0.064 0.000 0.869 81 T HN 0.287 nan 8.240 nan 0.000 0.466 82 S N 0.759 116.378 115.700 -0.135 0.000 2.458 82 S HA 0.129 4.599 4.470 0.001 0.000 0.223 82 S C 1.519 176.078 174.600 -0.068 0.000 1.019 82 S CA -0.097 58.061 58.200 -0.070 0.000 0.937 82 S CB -0.356 62.851 63.200 0.011 0.000 0.788 82 S HN 0.498 nan 8.310 nan 0.000 0.511 83 F N 4.020 123.808 119.950 -0.270 0.000 2.087 83 F HA -0.107 4.421 4.527 0.001 0.000 0.299 83 F C -1.236 174.513 175.800 -0.084 0.000 1.100 83 F CA 1.252 59.144 58.000 -0.181 0.000 1.226 83 F CB -1.600 37.154 39.000 -0.411 0.000 0.983 83 F HN 0.142 nan 8.300 nan 0.000 0.479 84 P HA -0.251 nan 4.420 nan 0.000 0.215 84 P C 1.525 178.647 177.300 -0.298 0.000 1.157 84 P CA 2.214 65.103 63.100 -0.351 0.000 0.874 84 P CB -0.178 31.384 31.700 -0.231 0.000 0.790 85 Q N -0.090 119.584 119.800 -0.211 0.000 2.084 85 Q HA -0.174 4.166 4.340 0.001 0.000 0.202 85 Q C 2.083 177.991 176.000 -0.153 0.000 0.978 85 Q CA 1.775 57.485 55.803 -0.156 0.000 0.844 85 Q CB -0.824 27.854 28.738 -0.101 0.000 0.898 85 Q HN -0.068 nan 8.270 nan 0.000 0.426 86 K N -0.381 119.936 120.400 -0.137 0.000 2.057 86 K HA -0.113 4.208 4.320 0.001 0.000 0.207 86 K C 1.892 178.444 176.600 -0.081 0.000 1.049 86 K CA 1.000 57.242 56.287 -0.075 0.000 0.931 86 K CB -0.718 31.793 32.500 0.019 0.000 0.714 86 K HN 0.282 nan 8.250 nan 0.000 0.440 87 F N 1.896 121.574 119.950 -0.453 0.000 2.102 87 F HA -0.112 4.415 4.527 0.001 0.000 0.298 87 F C 2.085 177.650 175.800 -0.391 0.000 1.105 87 F CA 0.958 58.683 58.000 -0.458 0.000 1.239 87 F CB -0.715 37.850 39.000 -0.725 0.000 0.991 87 F HN -0.099 nan 8.300 nan 0.000 0.474 88 I N 0.142 120.454 120.570 -0.430 0.000 2.226 88 I HA -0.317 3.853 4.170 0.001 0.000 0.245 88 I C 2.112 178.025 176.117 -0.340 0.000 1.100 88 I CA 1.558 62.520 61.300 -0.563 0.000 1.374 88 I CB -0.638 37.136 38.000 -0.376 0.000 1.057 88 I HN 0.032 nan 8.210 nan 0.000 0.413 89 D N 1.000 121.274 120.400 -0.209 0.000 2.123 89 D HA -0.170 4.470 4.640 0.001 0.000 0.196 89 D C 2.321 178.498 176.300 -0.205 0.000 0.992 89 D CA 1.345 55.245 54.000 -0.167 0.000 0.833 89 D CB -0.331 40.396 40.800 -0.122 0.000 0.954 89 D HN 0.306 nan 8.370 nan 0.000 0.455 90 L N 0.107 121.230 121.223 -0.167 0.000 2.056 90 L HA -0.129 4.211 4.340 0.001 0.000 0.207 90 L C 2.580 179.349 176.870 -0.169 0.000 1.078 90 L CA 0.617 55.363 54.840 -0.156 0.000 0.749 90 L CB -0.331 41.738 42.059 0.016 0.000 0.901 90 L HN 0.033 nan 8.230 nan 0.000 0.433 91 L N -0.771 120.317 121.223 -0.224 0.000 2.083 91 L HA -0.178 4.162 4.340 0.001 0.000 0.209 91 L C 2.754 179.521 176.870 -0.172 0.000 1.083 91 L CA 0.962 55.640 54.840 -0.270 0.000 0.752 91 L CB -0.552 41.095 42.059 -0.685 0.000 0.899 91 L HN 0.269 nan 8.230 nan 0.000 0.433 92 E N -0.058 120.037 120.200 -0.175 0.000 2.051 92 E HA -0.225 4.126 4.350 0.001 0.000 0.192 92 E C 2.235 178.748 176.600 -0.146 0.000 0.991 92 E CA 1.006 57.353 56.400 -0.089 0.000 0.799 92 E CB -0.233 29.417 29.700 -0.083 0.000 0.748 92 E HN 0.492 nan 8.360 nan 0.000 0.449 93 Q N 0.132 119.770 119.800 -0.270 0.000 2.096 93 Q HA -0.151 4.190 4.340 0.001 0.000 0.204 93 Q C 2.472 178.315 176.000 -0.262 0.000 0.982 93 Q CA 1.107 56.650 55.803 -0.432 0.000 0.850 93 Q CB -0.716 27.432 28.738 -0.982 0.000 0.901 93 Q HN 0.354 nan 8.270 nan 0.000 0.422 94 C N 0.195 119.411 119.300 -0.140 0.000 2.413 94 C HA -0.118 4.343 4.460 0.001 0.000 0.277 94 C C 2.755 177.749 174.990 0.006 0.000 1.265 94 C CA 0.318 59.342 59.018 0.009 0.000 1.752 94 C CB -1.077 26.686 27.740 0.037 0.000 1.998 94 C HN 0.424 nan 8.230 nan 0.000 0.489 95 I N -0.130 120.432 120.570 -0.014 0.000 2.233 95 I HA -0.203 3.968 4.170 0.001 0.000 0.243 95 I C 2.691 178.801 176.117 -0.010 0.000 1.093 95 I CA 1.449 62.752 61.300 0.005 0.000 1.380 95 I CB -0.500 37.514 38.000 0.024 0.000 1.067 95 I HN 0.434 nan 8.210 nan 0.000 0.413 96 C N 1.101 120.377 119.300 -0.039 0.000 2.410 96 C HA -0.152 4.308 4.460 0.001 0.000 0.281 96 C C 2.558 177.539 174.990 -0.014 0.000 1.318 96 C CA 1.224 60.219 59.018 -0.039 0.000 1.776 96 C CB -0.994 26.700 27.740 -0.076 0.000 1.942 96 C HN 0.445 nan 8.230 nan 0.000 0.508 97 E N -0.115 120.087 120.200 0.003 0.000 2.340 97 E HA -0.066 4.285 4.350 0.001 0.000 0.198 97 E C 2.382 179.006 176.600 0.040 0.000 0.961 97 E CA 0.528 56.954 56.400 0.044 0.000 0.905 97 E CB -0.492 29.277 29.700 0.114 0.000 0.884 97 E HN 0.900 nan 8.360 nan 0.000 0.491 98 Q N 0.737 120.555 119.800 0.031 0.000 2.291 98 Q HA -0.119 4.222 4.340 0.001 0.000 0.206 98 Q C 0.578 176.588 176.000 0.018 0.000 0.976 98 Q CA 1.248 57.067 55.803 0.027 0.000 0.875 98 Q CB -0.022 28.730 28.738 0.024 0.000 0.927 98 Q HN -0.020 nan 8.270 nan 0.000 0.450 99 D N 0.576 120.984 120.400 0.013 0.000 2.349 99 D HA 0.139 4.780 4.640 0.001 0.000 0.214 99 D C -0.132 176.174 176.300 0.010 0.000 1.063 99 D CA 0.156 54.161 54.000 0.009 0.000 0.847 99 D CB 0.383 41.185 40.800 0.004 0.000 0.933 99 D HN 0.277 nan 8.370 nan 0.000 0.513 100 K N 0.622 121.032 120.400 0.015 0.000 2.117 100 K HA 0.104 4.424 4.320 0.001 0.000 0.240 100 K C 1.339 177.949 176.600 0.015 0.000 1.031 100 K CA -0.381 55.916 56.287 0.017 0.000 0.909 100 K CB 1.420 33.934 32.500 0.024 0.000 1.097 100 K HN -0.130 nan 8.250 nan 0.000 0.492 101 E N 0.654 120.863 120.200 0.014 0.000 2.106 101 E HA -0.213 4.138 4.350 0.001 0.000 0.192 101 E C -0.096 176.512 176.600 0.013 0.000 0.984 101 E CA 1.178 57.586 56.400 0.012 0.000 0.806 101 E CB 0.211 29.918 29.700 0.011 0.000 0.750 101 E HN 0.382 nan 8.360 nan 0.000 0.458 102 N N 0.659 119.370 118.700 0.017 0.000 2.675 102 N HA 0.234 4.974 4.740 0.001 0.000 0.254 102 N C -2.885 172.637 175.510 0.020 0.000 1.224 102 N CA -1.790 51.270 53.050 0.016 0.000 0.777 102 N CB 1.281 39.777 38.487 0.016 0.000 1.256 102 N HN -0.128 nan 8.380 nan 0.000 0.531 103 P HA 0.121 nan 4.420 nan 0.000 0.264 103 P C 0.404 177.719 177.300 0.024 0.000 1.183 103 P CA 0.139 63.260 63.100 0.035 0.000 0.763 103 P CB 0.959 32.677 31.700 0.029 0.000 0.807 104 R N 1.327 121.865 120.500 0.062 0.000 2.307 104 R HA 0.244 4.585 4.340 0.001 0.000 0.200 104 R C -0.149 176.083 176.300 -0.112 0.000 0.893 104 R CA 0.089 56.188 56.100 -0.001 0.000 1.042 104 R CB 0.260 30.596 30.300 0.061 0.000 1.059 104 R HN 0.346 nan 8.270 nan 0.000 0.530 105 F N 0.626 120.556 119.950 -0.033 0.000 2.482 105 F HA 0.409 4.936 4.527 0.001 0.000 0.331 105 F C -0.681 175.097 175.800 -0.038 0.000 1.115 105 F CA -0.944 57.032 58.000 -0.040 0.000 0.955 105 F CB 1.620 40.587 39.000 -0.054 0.000 1.136 105 F HN -0.247 nan 8.300 nan 0.000 0.452 106 L N 4.116 125.389 121.223 0.083 0.000 2.381 106 L HA 0.560 4.901 4.340 0.001 0.000 0.268 106 L C -1.165 175.742 176.870 0.061 0.000 0.997 106 L CA -0.902 53.961 54.840 0.039 0.000 0.818 106 L CB 1.779 43.813 42.059 -0.041 0.000 1.310 106 L HN 0.411 nan 8.230 nan 0.000 0.416 107 L N 2.808 124.063 121.223 0.055 0.000 2.296 107 L HA 0.596 4.937 4.340 0.001 0.000 0.286 107 L C -0.724 176.167 176.870 0.035 0.000 1.023 107 L CA 0.123 54.999 54.840 0.060 0.000 0.812 107 L CB 1.237 43.336 42.059 0.066 0.000 1.223 107 L HN 0.654 nan 8.230 nan 0.000 0.421 108 Q N 4.401 124.220 119.800 0.031 0.000 2.356 108 Q HA 0.530 4.870 4.340 0.001 0.000 0.270 108 Q C -1.624 174.376 176.000 0.000 0.000 1.058 108 Q CA -0.876 54.934 55.803 0.012 0.000 0.802 108 Q CB 2.993 31.734 28.738 0.006 0.000 1.303 108 Q HN 0.525 nan 8.270 nan 0.000 0.444 109 L N 1.827 123.040 121.223 -0.018 0.000 2.318 109 L HA 0.461 4.801 4.340 0.001 0.000 0.277 109 L C -1.281 175.555 176.870 -0.056 0.000 1.008 109 L CA 0.126 54.930 54.840 -0.061 0.000 0.846 109 L CB 1.540 43.543 42.059 -0.093 0.000 1.220 109 L HN 0.494 nan 8.230 nan 0.000 0.423 110 S N 2.388 118.059 115.700 -0.049 0.000 2.473 110 S HA 0.540 5.011 4.470 0.001 0.000 0.307 110 S C -0.130 174.455 174.600 -0.025 0.000 1.094 110 S CA -0.487 57.698 58.200 -0.025 0.000 1.070 110 S CB 1.673 64.868 63.200 -0.008 0.000 1.019 110 S HN 0.684 nan 8.310 nan 0.000 0.480 119 S N 0.767 116.488 115.700 0.035 0.000 2.608 119 S HA 0.659 5.129 4.470 0.001 0.000 0.291 119 S C -2.741 171.883 174.600 0.040 0.000 1.146 119 S CA -1.386 56.840 58.200 0.043 0.000 1.043 119 S CB 2.469 65.702 63.200 0.055 0.000 1.037 119 S HN 0.078 nan 8.310 nan 0.000 0.520 120 P HA 0.264 nan 4.420 nan 0.000 0.267 120 P C -0.694 176.655 177.300 0.082 0.000 1.200 120 P CA -0.039 63.108 63.100 0.078 0.000 0.772 120 P CB 0.477 32.206 31.700 0.048 0.000 0.855 121 S N 1.473 117.223 115.700 0.084 0.000 2.578 121 S HA 0.381 4.852 4.470 0.001 0.000 0.301 121 S C -0.323 174.254 174.600 -0.039 0.000 1.091 121 S CA -0.805 57.382 58.200 -0.021 0.000 1.032 121 S CB 0.804 63.900 63.200 -0.173 0.000 1.064 121 S HN 0.347 nan 8.310 nan 0.000 0.508 122 N N 1.891 120.568 118.700 -0.039 0.000 2.444 122 N HA 0.241 4.982 4.740 0.001 0.000 0.271 122 N C -1.094 174.395 175.510 -0.036 0.000 1.069 122 N CA -0.439 52.595 53.050 -0.027 0.000 0.965 122 N CB 1.194 39.673 38.487 -0.014 0.000 1.092 122 N HN 0.349 nan 8.380 nan 0.000 0.476 123 L N 3.977 125.187 121.223 -0.021 0.000 2.259 123 L HA 0.314 4.655 4.340 0.001 0.000 0.288 123 L C -0.734 176.144 176.870 0.013 0.000 1.051 123 L CA -0.390 54.450 54.840 0.000 0.000 0.824 123 L CB -0.112 41.967 42.059 0.033 0.000 1.206 123 L HN 0.336 nan 8.230 nan 0.000 0.429 124 N N 6.168 124.881 118.700 0.022 0.000 2.372 124 N HA 0.457 5.198 4.740 0.001 0.000 0.291 124 N C -0.888 174.660 175.510 0.063 0.000 1.024 124 N CA -0.283 52.787 53.050 0.033 0.000 0.873 124 N CB 2.321 40.821 38.487 0.022 0.000 1.206 124 N HN 0.484 nan 8.380 nan 0.000 0.486 125 I N 1.904 122.530 120.570 0.094 0.000 2.307 125 I HA 0.244 4.415 4.170 0.001 0.000 0.289 125 I C -0.296 175.911 176.117 0.149 0.000 1.021 125 I CA -0.726 60.656 61.300 0.138 0.000 1.224 125 I CB 1.113 39.224 38.000 0.186 0.000 1.376 125 I HN 0.015 nan 8.210 nan 0.000 0.470 126 V N 5.908 125.869 119.914 0.077 0.000 2.483 126 V HA 0.334 4.455 4.120 0.001 0.000 0.295 126 V C 0.016 176.029 176.094 -0.135 0.000 1.035 126 V CA -0.714 61.588 62.300 0.003 0.000 0.896 126 V CB 1.848 33.618 31.823 -0.089 0.000 0.986 126 V HN 0.712 nan 8.190 nan 0.000 0.447 127 E N 2.716 122.799 120.200 -0.194 0.000 2.133 127 E HA 0.435 4.786 4.350 0.001 0.000 0.274 127 E C -0.339 176.066 176.600 -0.326 0.000 0.930 127 E CA -0.541 55.512 56.400 -0.579 0.000 0.770 127 E CB 1.448 30.756 29.700 -0.654 0.000 1.104 127 E HN 0.831 nan 8.360 nan 0.000 0.403 128 T N 2.319 116.674 114.554 -0.332 0.000 2.728 128 T HA 0.268 4.619 4.350 0.001 0.000 0.296 128 T C -0.022 174.641 174.700 -0.061 0.000 0.940 128 T CA -0.940 61.060 62.100 -0.166 0.000 1.013 128 T CB 0.687 69.429 68.868 -0.211 0.000 0.912 128 T HN 0.299 nan 8.240 nan 0.000 0.484 129 N N 2.647 121.361 118.700 0.023 0.000 2.817 129 N HA 0.479 5.219 4.740 0.001 0.000 0.234 129 N C 0.875 176.410 175.510 0.042 0.000 1.066 129 N CA 0.762 53.823 53.050 0.018 0.000 0.926 129 N CB 0.270 38.762 38.487 0.009 0.000 1.176 129 N HN 1.088 nan 8.380 nan 0.000 0.506 130 A N 2.985 125.829 122.820 0.040 0.000 5.167 130 A HA -0.294 4.026 4.320 0.001 0.000 0.301 130 A C 0.737 178.359 177.584 0.064 0.000 2.015 130 A CA 1.397 53.457 52.037 0.039 0.000 0.715 130 A CB -1.562 17.449 19.000 0.018 0.000 1.256 130 A HN 0.640 nan 8.150 nan 0.000 0.360 131 D N 0.965 121.376 120.400 0.018 0.000 2.340 131 D HA 0.243 4.884 4.640 0.001 0.000 0.217 131 D C 0.423 176.636 176.300 -0.144 0.000 1.081 131 D CA 0.685 54.663 54.000 -0.037 0.000 0.842 131 D CB -0.125 40.643 40.800 -0.052 0.000 0.934 131 D HN 0.674 nan 8.370 nan 0.000 0.511 132 K N 0.070 120.447 120.400 -0.038 0.000 2.098 132 K HA 0.394 4.714 4.320 0.001 0.000 0.258 132 K C -0.745 175.973 176.600 0.197 0.000 0.973 132 K CA -0.658 55.603 56.287 -0.044 0.000 0.898 132 K CB 1.041 33.537 32.500 -0.008 0.000 1.057 132 K HN 0.049 nan 8.250 nan 0.000 0.447 133 H N 1.315 120.356 119.070 -0.048 0.000 2.823 133 H HA 0.288 4.844 4.556 0.001 0.000 0.332 133 H C -1.358 173.929 175.328 -0.068 0.000 0.980 133 H CA -0.839 55.175 56.048 -0.058 0.000 1.286 133 H CB 1.004 30.740 29.762 -0.044 0.000 1.541 133 H HN 0.284 nan 8.280 nan 0.000 0.521 134 L N 2.706 123.940 121.223 0.018 0.000 2.282 134 L HA 0.419 4.760 4.340 0.001 0.000 0.288 134 L C -0.102 176.716 176.870 -0.087 0.000 1.033 134 L CA -0.074 54.721 54.840 -0.075 0.000 0.807 134 L CB 1.232 43.197 42.059 -0.157 0.000 1.209 134 L HN 0.529 nan 8.230 nan 0.000 0.423 135 T N 4.352 118.858 114.554 -0.080 0.000 2.743 135 T HA 0.271 4.622 4.350 0.001 0.000 0.293 135 T C 0.908 175.567 174.700 -0.067 0.000 0.945 135 T CA -0.090 61.997 62.100 -0.022 0.000 1.030 135 T CB 0.336 69.203 68.868 -0.002 0.000 0.912 135 T HN 0.555 nan 8.240 nan 0.000 0.483 136 H N 1.921 121.015 119.070 0.040 0.000 2.486 136 H HA 0.290 4.847 4.556 0.001 0.000 0.287 136 H C 0.044 175.410 175.328 0.062 0.000 1.010 136 H CA 0.333 56.424 56.048 0.071 0.000 1.324 136 H CB 0.594 30.436 29.762 0.132 0.000 1.446 136 H HN 0.208 nan 8.280 nan 0.000 0.537 137 L N -0.062 121.254 121.223 0.155 0.000 2.545 137 L HA 0.359 4.699 4.340 0.001 0.000 0.258 137 L C -1.249 175.633 176.870 0.020 0.000 0.942 137 L CA -0.459 54.423 54.840 0.071 0.000 0.855 137 L CB 2.475 44.553 42.059 0.033 0.000 1.374 137 L HN -0.124 nan 8.230 nan 0.000 0.411 138 S N 4.455 120.148 115.700 -0.011 0.000 2.571 138 S HA 0.889 5.360 4.470 0.001 0.000 0.284 138 S C -1.532 173.044 174.600 -0.039 0.000 1.128 138 S CA -0.485 57.703 58.200 -0.021 0.000 0.970 138 S CB 0.830 64.022 63.200 -0.014 0.000 1.039 138 S HN 0.618 nan 8.310 nan 0.000 0.485 139 L N 3.092 124.293 121.223 -0.036 0.000 2.370 139 L HA 0.615 4.956 4.340 0.001 0.000 0.266 139 L C -0.711 176.156 176.870 -0.005 0.000 1.002 139 L CA -1.035 53.789 54.840 -0.026 0.000 0.818 139 L CB 2.115 44.153 42.059 -0.035 0.000 1.325 139 L HN 0.471 nan 8.230 nan 0.000 0.418 140 K N 2.949 123.352 120.400 0.004 0.000 2.257 140 K HA 0.486 4.806 4.320 0.001 0.000 0.270 140 K C -0.965 175.659 176.600 0.039 0.000 1.098 140 K CA 0.044 56.340 56.287 0.014 0.000 0.943 140 K CB 0.187 32.692 32.500 0.007 0.000 1.316 140 K HN 0.391 nan 8.250 nan 0.000 0.447 141 L N 4.970 126.226 121.223 0.055 0.000 2.312 141 L HA 0.415 4.756 4.340 0.001 0.000 0.281 141 L C -0.223 176.748 176.870 0.168 0.000 1.070 141 L CA -0.889 54.018 54.840 0.111 0.000 0.805 141 L CB 0.792 42.922 42.059 0.119 0.000 1.174 141 L HN 0.343 nan 8.230 nan 0.000 0.434 142 L N 4.316 125.606 121.223 0.111 0.000 2.289 142 L HA 0.413 4.754 4.340 0.001 0.000 0.285 142 L C -2.236 174.531 176.870 -0.171 0.000 1.049 142 L CA -2.107 52.739 54.840 0.010 0.000 0.804 142 L CB 1.184 43.233 42.059 -0.017 0.000 1.195 142 L HN 0.286 nan 8.230 nan 0.000 0.428 143 P HA 0.018 nan 4.420 nan 0.000 0.267 143 P C 0.182 177.150 177.300 -0.555 0.000 1.209 143 P CA -0.083 62.463 63.100 -0.923 0.000 0.763 143 P CB 0.582 31.719 31.700 -0.939 0.000 0.816 144 G N 2.899 111.402 108.800 -0.494 0.000 2.398 144 G HA2 0.306 4.267 3.960 0.001 0.000 0.246 144 G HA3 0.306 4.267 3.960 0.001 0.000 0.246 144 G C 0.340 175.169 174.900 -0.119 0.000 1.289 144 G CA -0.192 44.763 45.100 -0.242 0.000 0.869 144 G HN 0.559 nan 8.290 nan 0.000 0.543 145 S N 1.457 117.146 115.700 -0.018 0.000 2.624 145 S HA 0.126 4.596 4.470 0.001 0.000 0.263 145 S C 0.880 175.469 174.600 -0.018 0.000 1.287 145 S CA -0.245 57.976 58.200 0.036 0.000 0.990 145 S CB 1.245 64.459 63.200 0.023 0.000 0.950 145 S HN 0.491 nan 8.310 nan 0.000 0.561 146 D N 1.050 121.430 120.400 -0.033 0.000 2.182 146 D HA -0.058 4.583 4.640 0.001 0.000 0.201 146 D C 1.866 178.144 176.300 -0.036 0.000 0.986 146 D CA 1.598 55.560 54.000 -0.063 0.000 0.847 146 D CB -0.740 40.012 40.800 -0.080 0.000 0.942 146 D HN 0.695 nan 8.370 nan 0.000 0.467 147 T N 0.826 115.367 114.554 -0.021 0.000 2.812 147 T HA -0.104 4.247 4.350 0.001 0.000 0.264 147 T C 1.335 176.040 174.700 0.010 0.000 1.042 147 T CA 0.991 63.088 62.100 -0.007 0.000 1.140 147 T CB -0.125 68.739 68.868 -0.006 0.000 0.870 147 T HN 0.107 nan 8.240 nan 0.000 0.445 148 D N 1.222 121.625 120.400 0.006 0.000 2.097 148 D HA -0.031 4.610 4.640 0.001 0.000 0.195 148 D C 2.122 178.455 176.300 0.054 0.000 0.989 148 D CA 0.909 54.920 54.000 0.019 0.000 0.827 148 D CB -0.338 40.452 40.800 -0.016 0.000 0.966 148 D HN 0.373 nan 8.370 nan 0.000 0.456 149 I N 1.070 121.661 120.570 0.034 0.000 2.179 149 I HA -0.258 3.912 4.170 0.001 0.000 0.242 149 I C 2.543 178.728 176.117 0.114 0.000 1.088 149 I CA 1.017 62.371 61.300 0.089 0.000 1.357 149 I CB -0.306 37.715 38.000 0.035 0.000 1.051 149 I HN -0.033 nan 8.210 nan 0.000 0.409 150 K N 1.867 122.299 120.400 0.053 0.000 2.020 150 K HA -0.256 4.065 4.320 0.001 0.000 0.212 150 K C 2.131 178.764 176.600 0.056 0.000 1.050 150 K CA 1.859 58.172 56.287 0.044 0.000 0.929 150 K CB -0.052 32.458 32.500 0.016 0.000 0.714 150 K HN 0.223 nan 8.250 nan 0.000 0.443 151 K N -0.580 119.860 120.400 0.065 0.000 2.057 151 K HA -0.205 4.116 4.320 0.001 0.000 0.207 151 K C 2.224 178.883 176.600 0.098 0.000 1.049 151 K CA 1.735 58.063 56.287 0.069 0.000 0.931 151 K CB -0.379 32.163 32.500 0.069 0.000 0.714 151 K HN 0.236 nan 8.250 nan 0.000 0.440 152 Y N 1.832 122.145 120.300 0.022 0.000 2.145 152 Y HA -0.176 4.374 4.550 0.000 0.000 0.286 152 Y C 1.760 177.683 175.900 0.038 0.000 1.145 152 Y CA 1.289 59.408 58.100 0.031 0.000 1.148 152 Y CB -0.278 38.202 38.460 0.034 0.000 0.981 152 Y HN -0.065 nan 8.280 nan 0.000 0.507 153 L N -0.388 120.824 121.223 -0.019 0.000 2.042 153 L HA -0.266 4.075 4.340 0.001 0.000 0.210 153 L C 2.780 179.582 176.870 -0.114 0.000 1.076 153 L CA 1.274 56.063 54.840 -0.086 0.000 0.749 153 L CB -1.124 40.964 42.059 0.048 0.000 0.893 153 L HN 0.335 nan 8.230 nan 0.000 0.432 154 A N 0.302 123.087 122.820 -0.058 0.000 1.908 154 A HA -0.245 4.075 4.320 0.001 0.000 0.218 154 A C 2.541 180.078 177.584 -0.079 0.000 1.181 154 A CA 2.210 54.218 52.037 -0.048 0.000 0.627 154 A CB -0.736 18.254 19.000 -0.015 0.000 0.818 154 A HN 0.548 nan 8.150 nan 0.000 0.445 155 S N -1.078 114.555 115.700 -0.111 0.000 2.402 155 S HA -0.177 4.293 4.470 0.001 0.000 0.229 155 S C 1.928 176.423 174.600 -0.176 0.000 1.021 155 S CA 1.333 59.464 58.200 -0.115 0.000 0.974 155 S CB -1.253 61.900 63.200 -0.078 0.000 0.800 155 S HN 0.566 nan 8.310 nan 0.000 0.484 156 C N 1.338 120.453 119.300 -0.308 0.000 2.429 156 C HA 0.142 4.603 4.460 0.001 0.000 0.277 156 C C 2.700 177.608 174.990 -0.137 0.000 1.262 156 C CA 0.576 59.432 59.018 -0.270 0.000 1.733 156 C CB -1.645 25.872 27.740 -0.371 0.000 2.010 156 C HN 0.593 nan 8.230 nan 0.000 0.483 157 L N 0.507 121.665 121.223 -0.109 0.000 2.042 157 L HA -0.179 4.162 4.340 0.001 0.000 0.210 157 L C 2.677 179.518 176.870 -0.049 0.000 1.076 157 L CA 1.539 56.342 54.840 -0.061 0.000 0.749 157 L CB -0.544 41.490 42.059 -0.043 0.000 0.893 157 L HN 0.330 nan 8.230 nan 0.000 0.432 158 S N -0.529 115.140 115.700 -0.052 0.000 2.356 158 S HA -0.179 4.292 4.470 0.001 0.000 0.223 158 S C 2.179 176.758 174.600 -0.035 0.000 1.032 158 S CA 1.548 59.725 58.200 -0.037 0.000 1.005 158 S CB -0.235 62.946 63.200 -0.032 0.000 0.867 158 S HN 0.633 nan 8.310 nan 0.000 0.449 159 S N 1.437 117.109 115.700 -0.046 0.000 2.368 159 S HA -0.038 4.433 4.470 0.001 0.000 0.224 159 S C 1.903 176.483 174.600 -0.033 0.000 1.029 159 S CA 1.114 59.291 58.200 -0.038 0.000 0.988 159 S CB -0.797 62.377 63.200 -0.043 0.000 0.838 159 S HN 0.285 nan 8.310 nan 0.000 0.462 160 V N 2.275 122.166 119.914 -0.038 0.000 2.427 160 V HA -0.126 3.994 4.120 0.001 0.000 0.248 160 V C 2.656 178.736 176.094 -0.023 0.000 1.051 160 V CA 1.931 64.214 62.300 -0.030 0.000 1.048 160 V CB -0.752 31.053 31.823 -0.031 0.000 0.666 160 V HN 0.461 nan 8.190 nan 0.000 0.456 161 K N -0.133 120.253 120.400 -0.024 0.000 2.097 161 K HA -0.226 4.095 4.320 0.001 0.000 0.206 161 K C 2.246 178.836 176.600 -0.016 0.000 1.049 161 K CA 1.717 57.993 56.287 -0.018 0.000 0.933 161 K CB -0.137 32.352 32.500 -0.017 0.000 0.717 161 K HN 0.533 nan 8.250 nan 0.000 0.442 162 E N 1.026 121.215 120.200 -0.017 0.000 2.072 162 E HA -0.205 4.145 4.350 0.001 0.000 0.191 162 E C 1.588 178.179 176.600 -0.015 0.000 0.985 162 E CA 1.209 57.600 56.400 -0.015 0.000 0.801 162 E CB 0.204 29.895 29.700 -0.015 0.000 0.750 162 E HN 0.298 nan 8.360 nan 0.000 0.452 163 E N 0.543 120.733 120.200 -0.016 0.000 2.077 163 E HA -0.220 4.131 4.350 0.001 0.000 0.193 163 E C 2.110 178.702 176.600 -0.014 0.000 0.989 163 E CA 0.975 57.365 56.400 -0.016 0.000 0.800 163 E CB -0.111 29.579 29.700 -0.017 0.000 0.746 163 E HN 0.135 nan 8.360 nan 0.000 0.452 164 K N 1.253 121.645 120.400 -0.014 0.000 2.057 164 K HA -0.233 4.087 4.320 0.001 0.000 0.207 164 K C 2.128 178.722 176.600 -0.011 0.000 1.049 164 K CA 1.501 57.781 56.287 -0.012 0.000 0.931 164 K CB 0.055 32.547 32.500 -0.012 0.000 0.714 164 K HN 0.090 nan 8.250 nan 0.000 0.440 165 Q N 0.151 119.945 119.800 -0.010 0.000 2.124 165 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 165 Q C 2.237 178.231 176.000 -0.009 0.000 0.977 165 Q CA 1.655 57.453 55.803 -0.009 0.000 0.850 165 Q CB 0.019 28.752 28.738 -0.009 0.000 0.901 165 Q HN 0.456 nan 8.270 nan 0.000 0.429 166 Q N 0.371 120.165 119.800 -0.010 0.000 2.050 166 Q HA -0.129 4.212 4.340 0.001 0.000 0.202 166 Q C 2.155 178.149 176.000 -0.010 0.000 0.980 166 Q CA 1.048 56.845 55.803 -0.010 0.000 0.840 166 Q CB -0.101 28.631 28.738 -0.011 0.000 0.898 166 Q HN 0.369 nan 8.270 nan 0.000 0.424 167 L N 0.454 121.671 121.223 -0.010 0.000 2.079 167 L HA -0.259 4.081 4.340 0.001 0.000 0.210 167 L C 2.437 179.302 176.870 -0.009 0.000 1.081 167 L CA 1.287 56.121 54.840 -0.010 0.000 0.752 167 L CB -0.307 41.746 42.059 -0.010 0.000 0.896 167 L HN 0.319 nan 8.230 nan 0.000 0.433 168 Q N -0.707 119.088 119.800 -0.008 0.000 2.079 168 Q HA -0.219 4.121 4.340 0.001 0.000 0.200 168 Q C 2.300 178.296 176.000 -0.007 0.000 0.974 168 Q CA 1.312 57.111 55.803 -0.007 0.000 0.840 168 Q CB -0.019 28.715 28.738 -0.007 0.000 0.898 168 Q HN 0.535 nan 8.270 nan 0.000 0.430 169 Q N 0.506 120.301 119.800 -0.007 0.000 2.096 169 Q HA -0.208 4.132 4.340 0.001 0.000 0.204 169 Q C 2.020 178.016 176.000 -0.007 0.000 0.982 169 Q CA 1.257 57.056 55.803 -0.007 0.000 0.850 169 Q CB -0.138 28.596 28.738 -0.007 0.000 0.901 169 Q HN 0.200 nan 8.270 nan 0.000 0.422 170 K N 0.630 121.025 120.400 -0.007 0.000 2.057 170 K HA -0.181 4.140 4.320 0.001 0.000 0.207 170 K C 2.087 178.683 176.600 -0.007 0.000 1.049 170 K CA 0.801 57.084 56.287 -0.008 0.000 0.931 170 K CB -0.101 32.394 32.500 -0.009 0.000 0.714 170 K HN 0.074 nan 8.250 nan 0.000 0.440 171 L N 1.833 123.052 121.223 -0.007 0.000 2.042 171 L HA -0.175 4.166 4.340 0.001 0.000 0.210 171 L C 2.448 179.315 176.870 -0.006 0.000 1.076 171 L CA 1.706 56.542 54.840 -0.006 0.000 0.749 171 L CB -0.573 41.482 42.059 -0.006 0.000 0.893 171 L HN 0.164 nan 8.230 nan 0.000 0.432 172 R N -0.449 120.048 120.500 -0.006 0.000 2.073 172 R HA -0.198 4.142 4.340 0.001 0.000 0.234 172 R C 2.308 178.606 176.300 -0.005 0.000 1.134 172 R CA 1.947 58.044 56.100 -0.005 0.000 0.952 172 R CB -0.137 30.160 30.300 -0.005 0.000 0.850 172 R HN 0.363 nan 8.270 nan 0.000 0.433 173 K N -0.758 119.639 120.400 -0.005 0.000 2.057 173 K HA -0.068 4.253 4.320 0.001 0.000 0.207 173 K C 2.107 178.703 176.600 -0.005 0.000 1.049 173 K CA 1.950 58.234 56.287 -0.005 0.000 0.931 173 K CB -0.166 32.331 32.500 -0.006 0.000 0.714 173 K HN 0.167 nan 8.250 nan 0.000 0.440 174 T N 1.357 115.908 114.554 -0.006 0.000 2.720 174 T HA -0.151 4.200 4.350 0.001 0.000 0.268 174 T C 1.567 176.264 174.700 -0.005 0.000 1.037 174 T CA 1.370 63.466 62.100 -0.005 0.000 1.144 174 T CB -0.138 68.726 68.868 -0.006 0.000 0.864 174 T HN 0.305 nan 8.240 nan 0.000 0.444 175 E N 0.684 120.881 120.200 -0.005 0.000 2.204 175 E HA -0.083 4.267 4.350 0.001 0.000 0.194 175 E C 1.728 178.325 176.600 -0.004 0.000 0.989 175 E CA 0.675 57.072 56.400 -0.004 0.000 0.824 175 E CB -0.012 29.686 29.700 -0.004 0.000 0.756 175 E HN 0.599 nan 8.360 nan 0.000 0.477 176 E N 0.905 121.103 120.200 -0.004 0.000 2.485 176 E HA -0.027 4.323 4.350 0.001 0.000 0.194 176 E C -0.382 176.216 176.600 -0.004 0.000 1.098 176 E CA 0.142 56.540 56.400 -0.004 0.000 0.878 176 E CB 0.206 29.904 29.700 -0.004 0.000 0.939 176 E HN 0.179 nan 8.360 nan 0.000 0.503 177 D N 0.000 120.398 120.400 -0.004 0.000 6.856 177 D HA 0.000 4.641 4.640 0.001 0.000 0.175 177 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 177 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683