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 3gof_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDTDSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV QMMT 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.015 176.000 0.025 0.000 1.003 3 Q CA 0.000 55.815 55.803 0.019 0.000 1.022 3 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 4 L N 3.564 124.811 121.223 0.040 0.000 2.397 4 L HA 0.354 4.694 4.340 0.001 0.000 0.271 4 L C 0.918 177.797 176.870 0.016 0.000 1.148 4 L CA 0.339 55.205 54.840 0.042 0.000 0.825 4 L CB 0.993 43.109 42.059 0.095 0.000 1.117 4 L HN 0.165 nan 8.230 nan 0.000 0.456 5 T N -1.997 112.549 114.554 -0.014 0.000 2.849 5 T HA 0.134 4.485 4.350 0.001 0.000 0.284 5 T C 0.977 175.659 174.700 -0.029 0.000 1.004 5 T CA -0.835 61.252 62.100 -0.021 0.000 1.021 5 T CB 1.322 70.170 68.868 -0.033 0.000 1.013 5 T HN 0.519 nan 8.240 nan 0.000 0.527 6 E N 0.346 120.535 120.200 -0.019 0.000 2.118 6 E HA -0.184 4.167 4.350 0.001 0.000 0.195 6 E C 1.906 178.481 176.600 -0.041 0.000 0.992 6 E CA 1.413 57.802 56.400 -0.017 0.000 0.804 6 E CB -0.228 29.467 29.700 -0.009 0.000 0.741 6 E HN 0.942 nan 8.360 nan 0.000 0.458 7 E N 0.990 121.157 120.200 -0.055 0.000 2.038 7 E HA -0.241 4.110 4.350 0.001 0.000 0.195 7 E C 2.055 178.566 176.600 -0.148 0.000 1.000 7 E CA 1.256 57.610 56.400 -0.077 0.000 0.803 7 E CB 0.049 29.710 29.700 -0.066 0.000 0.750 7 E HN 0.278 nan 8.360 nan 0.000 0.448 8 Q N 0.134 119.809 119.800 -0.208 0.000 2.050 8 Q HA -0.162 4.178 4.340 0.001 0.000 0.202 8 Q C 2.416 178.074 176.000 -0.572 0.000 0.980 8 Q CA 1.673 57.195 55.803 -0.470 0.000 0.840 8 Q CB -0.143 28.349 28.738 -0.409 0.000 0.898 8 Q HN 0.408 nan 8.270 nan 0.000 0.424 9 I N 0.658 121.111 120.570 -0.195 0.000 2.208 9 I HA -0.315 3.855 4.170 0.001 0.000 0.245 9 I C 2.405 178.569 176.117 0.079 0.000 1.097 9 I CA 1.069 62.406 61.300 0.061 0.000 1.363 9 I CB -0.378 37.701 38.000 0.131 0.000 1.051 9 I HN 0.182 nan 8.210 nan 0.000 0.413 10 A N 0.299 123.111 122.820 -0.014 0.000 1.902 10 A HA -0.232 4.088 4.320 0.001 0.000 0.217 10 A C 2.225 179.831 177.584 0.036 0.000 1.181 10 A CA 1.731 53.770 52.037 0.003 0.000 0.623 10 A CB -0.593 18.396 19.000 -0.017 0.000 0.818 10 A HN 0.449 nan 8.150 nan 0.000 0.443 11 E N -1.028 119.154 120.200 -0.030 0.000 2.085 11 E HA -0.178 4.173 4.350 0.001 0.000 0.194 11 E C 1.708 178.482 176.600 0.289 0.000 0.994 11 E CA 1.323 57.748 56.400 0.043 0.000 0.801 11 E CB -0.300 29.341 29.700 -0.097 0.000 0.743 11 E HN 0.657 nan 8.360 nan 0.000 0.453 12 F N 1.355 121.488 119.950 0.306 0.000 2.186 12 F HA -0.058 4.470 4.527 0.001 0.000 0.299 12 F C 2.093 178.264 175.800 0.618 0.000 1.090 12 F CA 0.827 59.147 58.000 0.532 0.000 1.307 12 F CB -0.524 38.799 39.000 0.539 0.000 1.019 12 F HN -0.110 nan 8.300 nan 0.000 0.489 13 K N 0.008 120.699 120.400 0.484 0.000 2.057 13 K HA -0.208 4.113 4.320 0.001 0.000 0.206 13 K C 2.013 178.702 176.600 0.148 0.000 1.050 13 K CA 1.530 57.827 56.287 0.016 0.000 0.935 13 K CB -0.236 32.108 32.500 -0.259 0.000 0.715 13 K HN 0.078 nan 8.250 nan 0.000 0.439 14 E N 1.166 121.470 120.200 0.173 0.000 2.051 14 E HA -0.162 4.188 4.350 0.001 0.000 0.192 14 E C 1.775 178.497 176.600 0.205 0.000 0.991 14 E CA 1.571 58.059 56.400 0.146 0.000 0.799 14 E CB -0.176 29.595 29.700 0.118 0.000 0.748 14 E HN 0.278 nan 8.360 nan 0.000 0.449 15 A N -0.065 122.958 122.820 0.339 0.000 1.877 15 A HA -0.165 4.155 4.320 0.001 0.000 0.216 15 A C 2.231 180.021 177.584 0.343 0.000 1.186 15 A CA 1.520 53.804 52.037 0.410 0.000 0.620 15 A CB -1.082 18.309 19.000 0.650 0.000 0.822 15 A HN 0.470 nan 8.150 nan 0.000 0.443 16 F N 1.919 121.886 119.950 0.029 0.000 2.126 16 F HA -0.237 4.290 4.527 0.000 0.000 0.299 16 F C 2.791 178.565 175.800 -0.044 0.000 1.096 16 F CA 2.092 59.905 58.000 -0.311 0.000 1.255 16 F CB -0.291 38.564 39.000 -0.243 0.000 0.997 16 F HN 0.332 nan 8.300 nan 0.000 0.479 17 S N 0.206 115.970 115.700 0.108 0.000 2.442 17 S HA -0.186 4.285 4.470 0.001 0.000 0.236 17 S C 1.986 176.546 174.600 -0.066 0.000 1.007 17 S CA 1.429 59.637 58.200 0.014 0.000 0.965 17 S CB -1.040 62.188 63.200 0.047 0.000 0.773 17 S HN 0.515 nan 8.310 nan 0.000 0.504 18 L N -1.015 120.167 121.223 -0.068 0.000 2.156 18 L HA 0.110 4.450 4.340 0.001 0.000 0.208 18 L C 2.218 178.893 176.870 -0.325 0.000 1.095 18 L CA 1.054 55.779 54.840 -0.192 0.000 0.770 18 L CB -0.532 41.392 42.059 -0.226 0.000 0.914 18 L HN 0.273 nan 8.230 nan 0.000 0.439 19 F N -0.294 119.506 119.950 -0.249 0.000 2.219 19 F HA -0.074 4.453 4.527 0.001 0.000 0.294 19 F C 1.431 177.027 175.800 -0.340 0.000 1.086 19 F CA 0.493 58.319 58.000 -0.291 0.000 1.330 19 F CB -0.143 38.628 39.000 -0.382 0.000 1.047 19 F HN -0.031 nan 8.300 nan 0.000 0.495 20 D N 0.803 121.024 120.400 -0.299 0.000 2.713 20 D HA 0.046 4.687 4.640 0.001 0.000 0.229 20 D C 1.040 177.260 176.300 -0.133 0.000 1.136 20 D CA 0.183 54.013 54.000 -0.284 0.000 1.010 20 D CB -0.152 40.368 40.800 -0.466 0.000 1.084 20 D HN 0.125 nan 8.370 nan 0.000 0.495 21 K N 0.334 120.675 120.400 -0.099 0.000 2.209 21 K HA -0.132 4.188 4.320 0.001 0.000 0.204 21 K C 1.030 177.604 176.600 -0.044 0.000 1.048 21 K CA 1.253 57.498 56.287 -0.070 0.000 0.940 21 K CB 0.188 32.646 32.500 -0.069 0.000 0.729 21 K HN 0.383 nan 8.250 nan 0.000 0.451 22 D N -0.606 119.773 120.400 -0.036 0.000 2.340 22 D HA 0.003 4.643 4.640 0.001 0.000 0.220 22 D C 0.982 177.280 176.300 -0.004 0.000 1.039 22 D CA 0.563 54.552 54.000 -0.017 0.000 0.866 22 D CB -0.108 40.685 40.800 -0.011 0.000 0.913 22 D HN 0.172 nan 8.370 nan 0.000 0.523 23 G N 2.120 110.919 108.800 -0.002 0.000 2.258 23 G HA2 -0.335 3.626 3.960 0.001 0.000 0.274 23 G HA3 -0.335 3.626 3.960 0.001 0.000 0.274 23 G C 0.579 175.507 174.900 0.048 0.000 1.021 23 G CA 0.693 45.809 45.100 0.028 0.000 0.798 23 G HN 0.584 nan 8.290 nan 0.000 0.507 24 D N -0.685 119.744 120.400 0.047 0.000 2.340 24 D HA 0.305 4.946 4.640 0.001 0.000 0.220 24 D C 1.779 178.135 176.300 0.094 0.000 1.039 24 D CA 0.668 54.702 54.000 0.056 0.000 0.866 24 D CB -0.521 40.301 40.800 0.038 0.000 0.913 24 D HN 1.517 nan 8.370 nan 0.000 0.523 25 G N 0.037 108.933 108.800 0.159 0.000 2.176 25 G HA2 -0.217 3.743 3.960 0.001 0.000 0.232 25 G HA3 -0.217 3.743 3.960 0.001 0.000 0.232 25 G C 0.362 175.475 174.900 0.355 0.000 0.986 25 G CA 0.460 45.711 45.100 0.252 0.000 0.643 25 G HN 0.869 nan 8.290 nan 0.000 0.522 26 T N -1.245 113.450 114.554 0.236 0.000 2.900 26 T HA 0.740 5.091 4.350 0.001 0.000 0.295 26 T C -0.238 174.488 174.700 0.043 0.000 1.044 26 T CA -0.867 61.356 62.100 0.206 0.000 0.995 26 T CB 2.419 71.361 68.868 0.124 0.000 1.072 26 T HN 0.562 nan 8.240 nan 0.000 0.473 27 I N 3.471 124.036 120.570 -0.007 0.000 2.331 27 I HA 0.374 4.545 4.170 0.001 0.000 0.292 27 I C 1.124 177.230 176.117 -0.018 0.000 0.998 27 I CA -0.623 60.618 61.300 -0.098 0.000 1.267 27 I CB 1.489 39.370 38.000 -0.198 0.000 1.386 27 I HN 0.926 nan 8.210 nan 0.000 0.476 28 T N -0.020 114.528 114.554 -0.011 0.000 2.936 28 T HA 0.211 4.561 4.350 0.001 0.000 0.282 28 T C 1.359 176.067 174.700 0.013 0.000 1.003 28 T CA -0.133 61.970 62.100 0.006 0.000 1.005 28 T CB 1.515 70.387 68.868 0.006 0.000 1.097 28 T HN 0.734 nan 8.240 nan 0.000 0.532 29 T N -1.011 113.551 114.554 0.015 0.000 2.699 29 T HA -0.209 4.142 4.350 0.001 0.000 0.268 29 T C 1.769 176.481 174.700 0.021 0.000 1.036 29 T CA 1.491 63.602 62.100 0.019 0.000 1.147 29 T CB -0.555 68.322 68.868 0.015 0.000 0.862 29 T HN 0.740 nan 8.240 nan 0.000 0.446 30 K N 1.231 121.639 120.400 0.013 0.000 2.032 30 K HA -0.190 4.130 4.320 0.001 0.000 0.209 30 K C 2.420 179.027 176.600 0.012 0.000 1.048 30 K CA 1.828 58.120 56.287 0.009 0.000 0.927 30 K CB -0.208 32.294 32.500 0.003 0.000 0.712 30 K HN 0.554 nan 8.250 nan 0.000 0.441 31 E N 0.463 120.671 120.200 0.013 0.000 2.077 31 E HA -0.210 4.141 4.350 0.001 0.000 0.193 31 E C 1.995 178.637 176.600 0.070 0.000 0.989 31 E CA 1.133 57.545 56.400 0.019 0.000 0.800 31 E CB -0.104 29.598 29.700 0.004 0.000 0.746 31 E HN 0.209 nan 8.360 nan 0.000 0.452 32 L N 0.591 121.875 121.223 0.102 0.000 2.056 32 L HA -0.032 4.309 4.340 0.001 0.000 0.207 32 L C 2.140 179.070 176.870 0.100 0.000 1.078 32 L CA 2.119 57.061 54.840 0.170 0.000 0.749 32 L CB -0.847 41.286 42.059 0.123 0.000 0.901 32 L HN 0.091 nan 8.230 nan 0.000 0.433 33 G N -1.742 107.089 108.800 0.052 0.000 2.421 33 G HA2 -0.264 3.696 3.960 0.001 0.000 0.216 33 G HA3 -0.264 3.696 3.960 0.001 0.000 0.216 33 G C 1.449 176.354 174.900 0.008 0.000 1.171 33 G CA 1.208 46.325 45.100 0.027 0.000 0.775 33 G HN 0.422 nan 8.290 nan 0.000 0.543 34 T N 0.764 115.316 114.554 -0.003 0.000 2.684 34 T HA -0.129 4.222 4.350 0.001 0.000 0.267 34 T C 2.542 177.207 174.700 -0.057 0.000 1.036 34 T CA 1.319 63.401 62.100 -0.030 0.000 1.148 34 T CB -0.299 68.546 68.868 -0.038 0.000 0.863 34 T HN 0.058 nan 8.240 nan 0.000 0.436 35 V N 1.494 121.367 119.914 -0.068 0.000 2.295 35 V HA -0.189 3.931 4.120 0.001 0.000 0.246 35 V C 2.491 178.534 176.094 -0.085 0.000 1.049 35 V CA 1.763 63.977 62.300 -0.144 0.000 1.024 35 V CB -0.566 31.081 31.823 -0.293 0.000 0.648 35 V HN 0.500 nan 8.190 nan 0.000 0.447 36 M N -0.935 118.658 119.600 -0.012 0.000 2.159 36 M HA -0.170 4.310 4.480 0.001 0.000 0.263 36 M C 2.416 178.702 176.300 -0.023 0.000 1.063 36 M CA 1.756 57.056 55.300 0.000 0.000 1.110 36 M CB -0.483 32.138 32.600 0.036 0.000 1.374 36 M HN 0.193 nan 8.290 nan 0.000 0.411 37 R N 0.091 120.577 120.500 -0.023 0.000 2.092 37 R HA -0.106 4.234 4.340 0.001 0.000 0.231 37 R C 2.495 178.770 176.300 -0.041 0.000 1.119 37 R CA 1.772 57.857 56.100 -0.026 0.000 0.970 37 R CB -0.461 29.827 30.300 -0.020 0.000 0.864 37 R HN 0.465 nan 8.270 nan 0.000 0.440 38 S N 0.750 116.411 115.700 -0.065 0.000 2.419 38 S HA -0.078 4.392 4.470 0.001 0.000 0.233 38 S C 1.814 176.357 174.600 -0.096 0.000 1.016 38 S CA 0.883 59.029 58.200 -0.090 0.000 0.974 38 S CB -0.194 62.931 63.200 -0.126 0.000 0.786 38 S HN 0.272 nan 8.310 nan 0.000 0.492 39 L N 0.767 121.936 121.223 -0.091 0.000 2.599 39 L HA 0.295 4.635 4.340 0.001 0.000 0.230 39 L C 1.877 178.707 176.870 -0.066 0.000 1.141 39 L CA 0.425 55.202 54.840 -0.104 0.000 0.877 39 L CB -0.503 41.488 42.059 -0.112 0.000 1.009 39 L HN 0.636 nan 8.230 nan 0.000 0.447 40 G N -0.351 108.428 108.800 -0.035 0.000 2.141 40 G HA2 -0.245 3.715 3.960 0.001 0.000 0.231 40 G HA3 -0.245 3.715 3.960 0.001 0.000 0.231 40 G C 0.139 175.028 174.900 -0.019 0.000 0.984 40 G CA -0.258 44.831 45.100 -0.019 0.000 0.660 40 G HN 0.388 nan 8.290 nan 0.000 0.525 41 Q N -0.286 119.502 119.800 -0.019 0.000 2.199 41 Q HA 0.593 4.933 4.340 0.001 0.000 0.232 41 Q C 0.100 176.098 176.000 -0.004 0.000 0.969 41 Q CA -0.605 55.193 55.803 -0.008 0.000 0.925 41 Q CB 0.638 29.375 28.738 -0.001 0.000 1.198 41 Q HN 0.243 nan 8.270 nan 0.000 0.494 42 N N 2.052 120.753 118.700 0.001 0.000 2.733 42 N HA 0.226 4.967 4.740 0.001 0.000 0.271 42 N C -2.563 172.951 175.510 0.006 0.000 1.720 42 N CA -0.807 52.244 53.050 0.002 0.000 0.803 42 N CB 1.083 39.570 38.487 0.000 0.000 1.208 42 N HN 0.453 nan 8.380 nan 0.000 0.498 43 P HA 0.045 nan 4.420 nan 0.000 0.269 43 P C 0.463 177.770 177.300 0.012 0.000 1.209 43 P CA 0.099 63.208 63.100 0.015 0.000 0.776 43 P CB 0.674 32.387 31.700 0.022 0.000 0.876 44 T N -1.655 112.906 114.554 0.011 0.000 2.849 44 T HA 0.084 4.434 4.350 0.001 0.000 0.284 44 T C 1.235 175.941 174.700 0.010 0.000 1.004 44 T CA -0.330 61.775 62.100 0.009 0.000 1.021 44 T CB 1.077 69.950 68.868 0.008 0.000 1.013 44 T HN 0.394 nan 8.240 nan 0.000 0.527 45 E N 1.171 121.376 120.200 0.009 0.000 2.085 45 E HA -0.116 4.235 4.350 0.001 0.000 0.194 45 E C 2.211 178.817 176.600 0.010 0.000 0.994 45 E CA 1.917 58.322 56.400 0.009 0.000 0.801 45 E CB -0.971 28.733 29.700 0.007 0.000 0.743 45 E HN 0.803 nan 8.360 nan 0.000 0.453 46 A N 0.513 123.338 122.820 0.008 0.000 1.898 46 A HA -0.192 4.128 4.320 0.001 0.000 0.216 46 A C 2.086 179.676 177.584 0.010 0.000 1.181 46 A CA 1.675 53.717 52.037 0.008 0.000 0.620 46 A CB -0.593 18.412 19.000 0.007 0.000 0.819 46 A HN 0.382 nan 8.150 nan 0.000 0.442 47 E N -0.103 120.104 120.200 0.012 0.000 2.051 47 E HA -0.168 4.183 4.350 0.001 0.000 0.192 47 E C 1.950 178.560 176.600 0.017 0.000 0.991 47 E CA 1.277 57.686 56.400 0.014 0.000 0.799 47 E CB -0.311 29.398 29.700 0.016 0.000 0.748 47 E HN 0.628 nan 8.360 nan 0.000 0.449 48 L N 0.755 121.989 121.223 0.018 0.000 2.046 48 L HA -0.246 4.094 4.340 0.001 0.000 0.208 48 L C 2.841 179.721 176.870 0.017 0.000 1.077 48 L CA 1.352 56.205 54.840 0.022 0.000 0.747 48 L CB -0.436 41.636 42.059 0.023 0.000 0.896 48 L HN 0.215 nan 8.230 nan 0.000 0.432 49 Q N 0.153 119.961 119.800 0.013 0.000 2.061 49 Q HA -0.247 4.093 4.340 0.001 0.000 0.204 49 Q C 1.721 177.726 176.000 0.008 0.000 0.984 49 Q CA 2.009 57.818 55.803 0.010 0.000 0.846 49 Q CB 0.066 28.809 28.738 0.008 0.000 0.902 49 Q HN 0.437 nan 8.270 nan 0.000 0.421 50 D N -0.026 120.378 120.400 0.008 0.000 2.117 50 D HA -0.150 4.490 4.640 0.001 0.000 0.197 50 D C 1.947 178.249 176.300 0.004 0.000 0.987 50 D CA 1.266 55.270 54.000 0.005 0.000 0.829 50 D CB -0.147 40.656 40.800 0.006 0.000 0.961 50 D HN 0.388 nan 8.370 nan 0.000 0.460 51 M N -0.040 119.564 119.600 0.008 0.000 2.132 51 M HA -0.118 4.363 4.480 0.001 0.000 0.263 51 M C 2.020 178.319 176.300 -0.002 0.000 1.065 51 M CA 0.843 56.146 55.300 0.005 0.000 1.122 51 M CB 0.002 32.612 32.600 0.016 0.000 1.365 51 M HN 0.005 nan 8.290 nan 0.000 0.411 52 I N 0.749 121.321 120.570 0.003 0.000 2.179 52 I HA -0.272 3.898 4.170 0.001 0.000 0.242 52 I C 1.939 178.057 176.117 0.001 0.000 1.088 52 I CA 1.562 62.862 61.300 0.001 0.000 1.357 52 I CB -1.577 36.427 38.000 0.007 0.000 1.051 52 I HN 0.341 nan 8.210 nan 0.000 0.409 53 N N 1.130 119.831 118.700 0.002 0.000 2.309 53 N HA -0.187 4.554 4.740 0.001 0.000 0.182 53 N C 1.670 177.177 175.510 -0.005 0.000 1.018 53 N CA 0.998 54.049 53.050 0.001 0.000 0.876 53 N CB -0.204 38.284 38.487 0.002 0.000 0.972 53 N HN 0.617 nan 8.380 nan 0.000 0.434 54 E N 0.055 120.251 120.200 -0.008 0.000 2.285 54 E HA -0.018 4.332 4.350 0.001 0.000 0.194 54 E C 1.234 177.820 176.600 -0.024 0.000 0.997 54 E CA 0.644 57.035 56.400 -0.014 0.000 0.845 54 E CB 0.032 29.723 29.700 -0.014 0.000 0.782 54 E HN 0.014 nan 8.360 nan 0.000 0.491 55 V N 1.218 121.118 119.914 -0.024 0.000 2.949 55 V HA -0.062 4.059 4.120 0.001 0.000 0.245 55 V C 0.846 176.929 176.094 -0.020 0.000 1.086 55 V CA 0.570 62.850 62.300 -0.034 0.000 1.097 55 V CB -0.200 31.601 31.823 -0.037 0.000 0.762 55 V HN 0.230 nan 8.190 nan 0.000 0.470 56 D N 0.621 121.018 120.400 -0.005 0.000 2.506 56 D HA 0.145 4.785 4.640 0.001 0.000 0.234 56 D C 0.747 177.042 176.300 -0.007 0.000 1.143 56 D CA 0.966 54.967 54.000 0.003 0.000 0.871 56 D CB 1.451 42.255 40.800 0.007 0.000 1.190 56 D HN 0.218 nan 8.370 nan 0.000 0.459 57 A N 2.873 125.689 122.820 -0.006 0.000 2.358 57 A HA 0.096 4.416 4.320 0.001 0.000 0.223 57 A C 0.733 178.313 177.584 -0.006 0.000 1.218 57 A CA 0.353 52.383 52.037 -0.012 0.000 0.942 57 A CB 0.289 19.277 19.000 -0.021 0.000 1.005 57 A HN 0.580 nan 8.150 nan 0.000 0.514 58 D N -2.745 117.655 120.400 0.000 0.000 2.540 58 D HA 0.282 4.922 4.640 0.001 0.000 0.229 58 D C 0.960 177.263 176.300 0.005 0.000 1.250 58 D CA 0.535 54.537 54.000 0.002 0.000 0.817 58 D CB -0.454 40.348 40.800 0.004 0.000 1.060 58 D HN 0.720 nan 8.370 nan 0.000 0.508 59 G N 2.106 110.909 108.800 0.005 0.000 2.143 59 G HA2 -0.372 3.589 3.960 0.001 0.000 0.248 59 G HA3 -0.372 3.589 3.960 0.001 0.000 0.248 59 G C 0.729 175.634 174.900 0.009 0.000 0.991 59 G CA 0.495 45.598 45.100 0.006 0.000 0.689 59 G HN 0.549 nan 8.290 nan 0.000 0.522 60 N N 0.297 119.005 118.700 0.013 0.000 2.336 60 N HA 0.359 5.099 4.740 0.001 0.000 0.189 60 N C 1.678 177.198 175.510 0.017 0.000 1.113 60 N CA 0.834 53.893 53.050 0.015 0.000 0.858 60 N CB -0.240 38.258 38.487 0.019 0.000 0.970 60 N HN 1.614 nan 8.380 nan 0.000 0.471 61 G N -0.553 108.257 108.800 0.016 0.000 2.148 61 G HA2 -0.270 3.690 3.960 0.001 0.000 0.254 61 G HA3 -0.270 3.690 3.960 0.001 0.000 0.254 61 G C 0.049 174.961 174.900 0.020 0.000 0.981 61 G CA 0.840 45.949 45.100 0.015 0.000 0.670 61 G HN 0.916 nan 8.290 nan 0.000 0.528 62 T N -2.321 112.250 114.554 0.028 0.000 2.883 62 T HA 0.762 5.112 4.350 0.001 0.000 0.296 62 T C -0.690 174.045 174.700 0.057 0.000 1.117 62 T CA -1.092 61.031 62.100 0.039 0.000 1.006 62 T CB 2.545 71.441 68.868 0.046 0.000 1.191 62 T HN 0.439 nan 8.240 nan 0.000 0.508 63 I N 3.060 123.680 120.570 0.083 0.000 2.362 63 I HA 0.405 4.576 4.170 0.001 0.000 0.289 63 I C -0.262 176.008 176.117 0.255 0.000 0.994 63 I CA -0.672 60.710 61.300 0.136 0.000 1.158 63 I CB 1.001 39.085 38.000 0.139 0.000 1.315 63 I HN 0.912 nan 8.210 nan 0.000 0.451 64 D N 4.276 124.800 120.400 0.206 0.000 2.478 64 D HA 0.150 4.790 4.640 0.001 0.000 0.263 64 D C 0.889 177.226 176.300 0.061 0.000 1.153 64 D CA -0.561 53.568 54.000 0.214 0.000 1.038 64 D CB 0.825 41.691 40.800 0.111 0.000 1.120 64 D HN 0.317 nan 8.370 nan 0.000 0.564 65 F N 0.399 120.073 119.950 -0.459 0.000 2.134 65 F HA 0.069 4.596 4.527 0.001 0.000 0.299 65 F C -1.125 174.551 175.800 -0.206 0.000 1.097 65 F CA 0.598 58.145 58.000 -0.754 0.000 1.264 65 F CB -1.281 37.190 39.000 -0.883 0.000 1.001 65 F HN 0.263 nan 8.300 nan 0.000 0.479 66 P HA -0.192 nan 4.420 nan 0.000 0.215 66 P C 1.263 178.427 177.300 -0.226 0.000 1.153 66 P CA 2.146 65.093 63.100 -0.255 0.000 0.853 66 P CB -0.091 31.555 31.700 -0.090 0.000 0.788 67 E N -1.855 118.276 120.200 -0.116 0.000 2.106 67 E HA -0.169 4.181 4.350 0.001 0.000 0.192 67 E C 1.776 178.325 176.600 -0.085 0.000 0.984 67 E CA 0.709 57.066 56.400 -0.071 0.000 0.806 67 E CB -0.591 29.109 29.700 0.000 0.000 0.750 67 E HN 0.211 nan 8.360 nan 0.000 0.458 68 F N 1.282 121.091 119.950 -0.234 0.000 2.146 68 F HA -0.140 4.388 4.527 0.000 0.000 0.298 68 F C 2.041 177.586 175.800 -0.424 0.000 1.096 68 F CA 1.011 58.870 58.000 -0.235 0.000 1.275 68 F CB -0.093 38.904 39.000 -0.006 0.000 1.008 68 F HN -0.040 nan 8.300 nan 0.000 0.480 69 L N -0.535 120.367 121.223 -0.535 0.000 2.046 69 L HA -0.235 4.105 4.340 0.001 0.000 0.208 69 L C 2.267 178.876 176.870 -0.435 0.000 1.077 69 L CA 2.079 56.562 54.840 -0.595 0.000 0.747 69 L CB -0.789 40.901 42.059 -0.614 0.000 0.896 69 L HN 0.151 nan 8.230 nan 0.000 0.432 70 T N 0.050 114.414 114.554 -0.316 0.000 2.684 70 T HA -0.270 4.080 4.350 0.001 0.000 0.267 70 T C 1.884 176.425 174.700 -0.266 0.000 1.036 70 T CA 1.821 63.785 62.100 -0.226 0.000 1.148 70 T CB -0.252 68.520 68.868 -0.159 0.000 0.863 70 T HN 0.324 nan 8.240 nan 0.000 0.436 71 M N 0.512 119.917 119.600 -0.324 0.000 2.080 71 M HA -0.076 4.405 4.480 0.001 0.000 0.260 71 M C 2.006 178.041 176.300 -0.442 0.000 1.068 71 M CA 1.800 56.895 55.300 -0.342 0.000 1.109 71 M CB -0.625 31.768 32.600 -0.345 0.000 1.342 71 M HN 0.173 nan 8.290 nan 0.000 0.405 72 M N 0.053 119.232 119.600 -0.702 0.000 2.175 72 M HA -0.053 4.427 4.480 0.001 0.000 0.264 72 M C 2.376 178.367 176.300 -0.516 0.000 1.063 72 M CA 1.671 56.478 55.300 -0.821 0.000 1.119 72 M CB -1.807 29.833 32.600 -1.599 0.000 1.377 72 M HN 0.409 nan 8.290 nan 0.000 0.415 73 A N -0.219 122.366 122.820 -0.392 0.000 1.930 73 A HA -0.180 4.140 4.320 0.001 0.000 0.217 73 A C 2.358 179.886 177.584 -0.093 0.000 1.175 73 A CA 1.776 53.740 52.037 -0.121 0.000 0.627 73 A CB -0.655 18.310 19.000 -0.058 0.000 0.815 73 A HN 0.478 nan 8.150 nan 0.000 0.443 74 R N -0.029 120.389 120.500 -0.137 0.000 2.073 74 R HA -0.127 4.214 4.340 0.001 0.000 0.234 74 R C 2.084 178.333 176.300 -0.086 0.000 1.134 74 R CA 1.797 57.838 56.100 -0.099 0.000 0.952 74 R CB -0.269 29.967 30.300 -0.107 0.000 0.850 74 R HN 0.441 nan 8.270 nan 0.000 0.433 75 K N -0.276 120.050 120.400 -0.123 0.000 2.103 75 K HA -0.144 4.176 4.320 0.001 0.000 0.207 75 K C 2.109 178.684 176.600 -0.042 0.000 1.048 75 K CA 1.544 57.779 56.287 -0.087 0.000 0.930 75 K CB -0.064 32.363 32.500 -0.122 0.000 0.716 75 K HN 0.248 nan 8.250 nan 0.000 0.444 76 M N 1.086 120.671 119.600 -0.025 0.000 2.175 76 M HA -0.134 4.346 4.480 0.001 0.000 0.264 76 M C 2.070 178.380 176.300 0.016 0.000 1.063 76 M CA 1.426 56.746 55.300 0.033 0.000 1.119 76 M CB -0.803 31.869 32.600 0.120 0.000 1.377 76 M HN 0.058 nan 8.290 nan 0.000 0.415 77 K N 0.523 120.924 120.400 0.002 0.000 2.097 77 K HA -0.094 4.226 4.320 0.001 0.000 0.205 77 K C -0.352 176.242 176.600 -0.009 0.000 1.050 77 K CA 0.854 57.139 56.287 -0.003 0.000 0.938 77 K CB -0.068 32.427 32.500 -0.009 0.000 0.718 77 K HN 0.206 nan 8.250 nan 0.000 0.442 78 D N 1.725 122.116 120.400 -0.016 0.000 2.399 78 D HA 0.034 4.674 4.640 0.001 0.000 0.241 78 D C -0.438 175.855 176.300 -0.011 0.000 1.133 78 D CA 0.350 54.341 54.000 -0.016 0.000 0.890 78 D CB 1.161 41.949 40.800 -0.021 0.000 1.201 78 D HN 0.010 nan 8.370 nan 0.000 0.432 79 T N 2.451 117.000 114.554 -0.009 0.000 2.919 79 T HA 0.107 4.457 4.350 0.001 0.000 0.302 79 T C -0.006 174.692 174.700 -0.003 0.000 1.031 79 T CA -0.448 61.647 62.100 -0.008 0.000 1.127 79 T CB 0.465 69.329 68.868 -0.007 0.000 0.952 79 T HN 0.168 nan 8.240 nan 0.000 0.540 80 D N 1.883 122.282 120.400 -0.001 0.000 2.255 80 D HA 0.277 4.917 4.640 0.001 0.000 0.249 80 D C 0.451 176.766 176.300 0.024 0.000 1.078 80 D CA -0.303 53.705 54.000 0.013 0.000 0.896 80 D CB 1.125 41.932 40.800 0.012 0.000 1.194 80 D HN 0.558 nan 8.370 nan 0.000 0.429 81 S N 0.497 116.220 115.700 0.039 0.000 2.592 81 S HA 0.096 4.567 4.470 0.001 0.000 0.271 81 S C 1.052 175.694 174.600 0.070 0.000 1.326 81 S CA -0.556 57.672 58.200 0.046 0.000 1.024 81 S CB 1.666 64.893 63.200 0.045 0.000 0.921 81 S HN 0.383 nan 8.310 nan 0.000 0.527 82 E N 1.010 121.251 120.200 0.069 0.000 2.097 82 E HA -0.261 4.089 4.350 0.001 0.000 0.196 82 E C 1.896 178.573 176.600 0.127 0.000 1.000 82 E CA 1.687 58.147 56.400 0.100 0.000 0.804 82 E CB -0.154 29.595 29.700 0.083 0.000 0.740 82 E HN 0.932 nan 8.360 nan 0.000 0.454 83 E N 1.079 121.335 120.200 0.094 0.000 2.031 83 E HA -0.254 4.096 4.350 0.001 0.000 0.193 83 E C 2.151 178.824 176.600 0.121 0.000 0.994 83 E CA 1.576 58.030 56.400 0.090 0.000 0.800 83 E CB -0.027 29.710 29.700 0.062 0.000 0.752 83 E HN 0.373 nan 8.360 nan 0.000 0.447 84 E N 0.428 120.699 120.200 0.119 0.000 2.150 84 E HA -0.181 4.169 4.350 0.001 0.000 0.193 84 E C 2.216 178.948 176.600 0.220 0.000 0.985 84 E CA 1.083 57.568 56.400 0.142 0.000 0.814 84 E CB -0.346 29.419 29.700 0.108 0.000 0.752 84 E HN 0.398 nan 8.360 nan 0.000 0.466 85 I N 1.091 121.805 120.570 0.240 0.000 2.202 85 I HA -0.220 3.951 4.170 0.001 0.000 0.242 85 I C 3.011 179.442 176.117 0.523 0.000 1.091 85 I CA 1.307 62.838 61.300 0.385 0.000 1.368 85 I CB -0.309 37.850 38.000 0.265 0.000 1.058 85 I HN 0.094 nan 8.210 nan 0.000 0.410 86 R N 1.252 121.987 120.500 0.391 0.000 2.073 86 R HA -0.203 4.137 4.340 0.001 0.000 0.234 86 R C 2.129 178.573 176.300 0.240 0.000 1.134 86 R CA 1.782 58.058 56.100 0.294 0.000 0.952 86 R CB -0.116 30.254 30.300 0.116 0.000 0.850 86 R HN 0.382 nan 8.270 nan 0.000 0.433 87 E N -0.192 120.129 120.200 0.202 0.000 2.077 87 E HA -0.175 4.176 4.350 0.001 0.000 0.193 87 E C 1.952 178.675 176.600 0.205 0.000 0.989 87 E CA 1.163 57.658 56.400 0.160 0.000 0.800 87 E CB -0.112 29.660 29.700 0.121 0.000 0.746 87 E HN 0.488 nan 8.360 nan 0.000 0.452 88 A N 0.880 123.886 122.820 0.309 0.000 1.930 88 A HA -0.172 4.148 4.320 0.001 0.000 0.217 88 A C 1.950 179.766 177.584 0.386 0.000 1.175 88 A CA 0.896 53.168 52.037 0.392 0.000 0.627 88 A CB -0.671 18.671 19.000 0.569 0.000 0.815 88 A HN 0.326 nan 8.150 nan 0.000 0.443 89 F N 0.927 120.910 119.950 0.056 0.000 2.171 89 F HA -0.173 4.354 4.527 0.000 0.000 0.300 89 F C 2.325 178.079 175.800 -0.077 0.000 1.090 89 F CA 1.836 59.602 58.000 -0.389 0.000 1.293 89 F CB -0.144 38.643 39.000 -0.354 0.000 1.013 89 F HN 0.139 nan 8.300 nan 0.000 0.486 90 R N -0.471 120.091 120.500 0.103 0.000 2.148 90 R HA -0.097 4.243 4.340 0.001 0.000 0.227 90 R C 2.108 178.369 176.300 -0.065 0.000 1.103 90 R CA 1.260 57.364 56.100 0.007 0.000 0.983 90 R CB -0.700 29.629 30.300 0.050 0.000 0.874 90 R HN 0.244 nan 8.270 nan 0.000 0.451 91 V N 0.471 120.350 119.914 -0.058 0.000 2.407 91 V HA -0.235 3.885 4.120 0.001 0.000 0.248 91 V C 1.715 177.623 176.094 -0.310 0.000 1.055 91 V CA 1.816 63.999 62.300 -0.194 0.000 1.049 91 V CB -0.406 31.250 31.823 -0.277 0.000 0.662 91 V HN 0.179 nan 8.190 nan 0.000 0.455 92 F N -0.368 119.474 119.950 -0.180 0.000 2.262 92 F HA 0.109 4.636 4.527 0.001 0.000 0.292 92 F C 1.445 177.083 175.800 -0.271 0.000 1.081 92 F CA 0.799 58.680 58.000 -0.199 0.000 1.355 92 F CB -0.114 38.738 39.000 -0.247 0.000 1.069 92 F HN 0.094 nan 8.300 nan 0.000 0.506 93 D N 0.988 121.228 120.400 -0.266 0.000 2.671 93 D HA 0.012 4.652 4.640 0.001 0.000 0.228 93 D C 1.226 177.445 176.300 -0.135 0.000 1.102 93 D CA 0.182 54.007 54.000 -0.290 0.000 1.044 93 D CB 0.025 40.494 40.800 -0.551 0.000 1.113 93 D HN -0.104 nan 8.370 nan 0.000 0.480 94 K N 1.034 121.376 120.400 -0.097 0.000 2.103 94 K HA -0.138 4.183 4.320 0.001 0.000 0.207 94 K C 1.092 177.654 176.600 -0.063 0.000 1.048 94 K CA 1.055 57.291 56.287 -0.085 0.000 0.930 94 K CB -0.177 32.253 32.500 -0.118 0.000 0.716 94 K HN 0.504 nan 8.250 nan 0.000 0.444 95 D N -0.766 119.605 120.400 -0.048 0.000 2.328 95 D HA 0.058 4.699 4.640 0.001 0.000 0.221 95 D C 0.928 177.226 176.300 -0.003 0.000 1.072 95 D CA 0.530 54.515 54.000 -0.024 0.000 0.850 95 D CB -0.226 40.565 40.800 -0.014 0.000 0.922 95 D HN 0.199 nan 8.370 nan 0.000 0.516 96 G N 2.000 110.796 108.800 -0.007 0.000 2.225 96 G HA2 -0.386 3.574 3.960 0.001 0.000 0.267 96 G HA3 -0.386 3.574 3.960 0.001 0.000 0.267 96 G C 0.725 175.648 174.900 0.038 0.000 1.024 96 G CA 0.574 45.682 45.100 0.014 0.000 0.784 96 G HN 0.604 nan 8.290 nan 0.000 0.507 97 N N 0.121 118.859 118.700 0.063 0.000 2.322 97 N HA 0.335 5.076 4.740 0.001 0.000 0.194 97 N C 1.605 177.157 175.510 0.069 0.000 1.126 97 N CA 0.745 53.856 53.050 0.101 0.000 0.845 97 N CB -0.220 38.364 38.487 0.161 0.000 0.976 97 N HN 1.554 nan 8.380 nan 0.000 0.475 98 G N -0.732 108.113 108.800 0.075 0.000 2.162 98 G HA2 -0.275 3.685 3.960 0.001 0.000 0.260 98 G HA3 -0.275 3.685 3.960 0.001 0.000 0.260 98 G C -0.738 174.117 174.900 -0.075 0.000 0.976 98 G CA 0.539 45.656 45.100 0.028 0.000 0.655 98 G HN 0.450 nan 8.290 nan 0.000 0.533 99 Y N -0.780 119.659 120.300 0.232 0.000 2.477 99 Y HA 0.658 5.208 4.550 0.001 0.000 0.347 99 Y C 0.595 176.493 175.900 -0.004 0.000 0.981 99 Y CA -1.313 56.893 58.100 0.178 0.000 1.033 99 Y CB 1.423 39.943 38.460 0.099 0.000 1.245 99 Y HN 0.075 nan 8.280 nan 0.000 0.455 100 I N 3.319 123.955 120.570 0.110 0.000 2.301 100 I HA 0.229 4.399 4.170 0.001 0.000 0.292 100 I C 0.225 176.387 176.117 0.075 0.000 1.046 100 I CA -0.276 61.011 61.300 -0.020 0.000 1.282 100 I CB 0.585 38.509 38.000 -0.127 0.000 1.409 100 I HN 0.657 nan 8.210 nan 0.000 0.484 101 S N 4.848 120.583 115.700 0.059 0.000 2.669 101 S HA 0.499 4.970 4.470 0.001 0.000 0.270 101 S C 1.242 175.869 174.600 0.045 0.000 1.225 101 S CA -0.224 58.003 58.200 0.043 0.000 0.991 101 S CB 1.801 65.015 63.200 0.023 0.000 0.987 101 S HN 0.673 nan 8.310 nan 0.000 0.552 102 A N 1.390 124.231 122.820 0.035 0.000 1.908 102 A HA 0.085 4.405 4.320 0.001 0.000 0.218 102 A C 2.385 180.001 177.584 0.053 0.000 1.181 102 A CA 1.990 54.051 52.037 0.041 0.000 0.627 102 A CB -1.742 17.275 19.000 0.028 0.000 0.818 102 A HN 1.370 nan 8.150 nan 0.000 0.445 103 A N -0.403 122.442 122.820 0.042 0.000 1.902 103 A HA -0.189 4.132 4.320 0.001 0.000 0.217 103 A C 1.946 179.577 177.584 0.079 0.000 1.181 103 A CA 1.751 53.818 52.037 0.050 0.000 0.623 103 A CB -0.509 18.505 19.000 0.024 0.000 0.818 103 A HN 0.649 nan 8.150 nan 0.000 0.443 104 E N -0.917 119.326 120.200 0.071 0.000 2.072 104 E HA -0.150 4.201 4.350 0.001 0.000 0.191 104 E C 1.949 178.662 176.600 0.189 0.000 0.985 104 E CA 1.076 57.535 56.400 0.097 0.000 0.801 104 E CB -0.216 29.517 29.700 0.057 0.000 0.750 104 E HN 0.481 nan 8.360 nan 0.000 0.452 105 L N 1.406 122.737 121.223 0.179 0.000 2.046 105 L HA -0.170 4.170 4.340 0.001 0.000 0.208 105 L C 2.296 179.276 176.870 0.183 0.000 1.077 105 L CA 1.763 56.743 54.840 0.233 0.000 0.747 105 L CB -0.344 41.799 42.059 0.139 0.000 0.896 105 L HN -0.069 nan 8.230 nan 0.000 0.432 106 R N -1.594 118.983 120.500 0.128 0.000 2.081 106 R HA -0.229 4.111 4.340 0.001 0.000 0.235 106 R C 2.539 178.896 176.300 0.094 0.000 1.131 106 R CA 1.525 57.682 56.100 0.095 0.000 0.960 106 R CB -0.539 29.805 30.300 0.072 0.000 0.856 106 R HN 0.632 nan 8.270 nan 0.000 0.436 107 H N -0.042 119.048 119.070 0.033 0.000 2.319 107 H HA -0.115 4.441 4.556 0.000 0.000 0.299 107 H C 1.893 177.218 175.328 -0.005 0.000 1.092 107 H CA 2.102 58.154 56.048 0.008 0.000 1.302 107 H CB 0.065 29.826 29.762 -0.002 0.000 1.373 107 H HN 0.092 nan 8.280 nan 0.000 0.497 108 V N 1.406 121.350 119.914 0.049 0.000 2.343 108 V HA -0.295 3.825 4.120 0.001 0.000 0.247 108 V C 2.865 178.910 176.094 -0.082 0.000 1.051 108 V CA 1.726 63.987 62.300 -0.066 0.000 1.036 108 V CB -0.480 31.311 31.823 -0.052 0.000 0.654 108 V HN 0.393 nan 8.190 nan 0.000 0.451 109 M N -0.496 119.110 119.600 0.010 0.000 2.086 109 M HA -0.137 4.343 4.480 0.001 0.000 0.261 109 M C 2.312 178.575 176.300 -0.061 0.000 1.067 109 M CA 2.002 57.303 55.300 0.002 0.000 1.116 109 M CB -1.891 30.739 32.600 0.049 0.000 1.348 109 M HN 0.365 nan 8.290 nan 0.000 0.407 110 T N 1.182 115.686 114.554 -0.083 0.000 2.684 110 T HA -0.141 4.209 4.350 0.001 0.000 0.267 110 T C 1.702 176.307 174.700 -0.157 0.000 1.036 110 T CA 1.723 63.760 62.100 -0.105 0.000 1.148 110 T CB -0.342 68.466 68.868 -0.100 0.000 0.863 110 T HN 0.292 nan 8.240 nan 0.000 0.436 111 N N 0.939 119.485 118.700 -0.257 0.000 2.223 111 N HA 0.059 4.799 4.740 0.001 0.000 0.185 111 N C 1.633 177.029 175.510 -0.190 0.000 1.016 111 N CA 0.624 53.517 53.050 -0.261 0.000 0.863 111 N CB -0.462 37.795 38.487 -0.383 0.000 0.983 111 N HN 0.345 nan 8.380 nan 0.000 0.429 112 L N -1.120 119.997 121.223 -0.176 0.000 2.465 112 L HA 0.073 4.413 4.340 0.001 0.000 0.224 112 L C 1.139 177.913 176.870 -0.161 0.000 1.145 112 L CA 0.666 55.396 54.840 -0.183 0.000 0.834 112 L CB -0.307 41.651 42.059 -0.168 0.000 0.944 112 L HN 0.313 nan 8.230 nan 0.000 0.451 113 G N 0.408 109.135 108.800 -0.121 0.000 2.134 113 G HA2 -0.248 3.712 3.960 0.001 0.000 0.209 113 G HA3 -0.248 3.712 3.960 0.001 0.000 0.209 113 G C -0.031 174.831 174.900 -0.064 0.000 0.993 113 G CA -0.096 44.949 45.100 -0.093 0.000 0.669 113 G HN 0.318 nan 8.290 nan 0.000 0.519 114 E N 1.144 121.312 120.200 -0.052 0.000 2.063 114 E HA 0.541 4.891 4.350 0.001 0.000 0.265 114 E C 0.308 176.898 176.600 -0.016 0.000 0.919 114 E CA -0.581 55.806 56.400 -0.022 0.000 0.756 114 E CB 0.274 29.973 29.700 -0.001 0.000 1.120 114 E HN 0.304 nan 8.360 nan 0.000 0.414 115 K N 4.342 124.734 120.400 -0.014 0.000 2.312 115 K HA 0.343 4.663 4.320 0.001 0.000 0.287 115 K C -0.395 176.207 176.600 0.003 0.000 1.062 115 K CA -0.228 56.054 56.287 -0.008 0.000 0.934 115 K CB 0.769 33.263 32.500 -0.010 0.000 1.027 115 K HN 0.485 nan 8.250 nan 0.000 0.478 116 L N 1.893 123.122 121.223 0.009 0.000 2.333 116 L HA 0.384 4.725 4.340 0.001 0.000 0.269 116 L C 0.685 177.564 176.870 0.015 0.000 1.010 116 L CA -1.020 53.830 54.840 0.016 0.000 0.818 116 L CB 2.061 44.136 42.059 0.026 0.000 1.306 116 L HN 0.703 nan 8.230 nan 0.000 0.430 117 T N -3.590 110.973 114.554 0.014 0.000 2.849 117 T HA 0.051 4.402 4.350 0.001 0.000 0.284 117 T C 0.962 175.672 174.700 0.017 0.000 1.004 117 T CA -0.438 61.669 62.100 0.013 0.000 1.021 117 T CB 1.024 69.898 68.868 0.010 0.000 1.013 117 T HN 0.765 nan 8.240 nan 0.000 0.527 118 D N 0.425 120.834 120.400 0.015 0.000 2.133 118 D HA -0.262 4.378 4.640 0.001 0.000 0.195 118 D C 1.481 177.791 176.300 0.016 0.000 0.997 118 D CA 1.589 55.599 54.000 0.017 0.000 0.840 118 D CB -0.419 40.390 40.800 0.014 0.000 0.947 118 D HN 0.849 nan 8.370 nan 0.000 0.452 119 E N 0.798 121.005 120.200 0.013 0.000 2.077 119 E HA -0.203 4.147 4.350 0.001 0.000 0.193 119 E C 2.052 178.660 176.600 0.015 0.000 0.989 119 E CA 1.036 57.443 56.400 0.012 0.000 0.800 119 E CB 0.076 29.781 29.700 0.009 0.000 0.746 119 E HN 0.425 nan 8.360 nan 0.000 0.452 120 E N -0.261 119.948 120.200 0.016 0.000 2.072 120 E HA -0.157 4.193 4.350 0.001 0.000 0.191 120 E C 2.183 178.798 176.600 0.025 0.000 0.985 120 E CA 1.216 57.628 56.400 0.020 0.000 0.801 120 E CB 0.136 29.848 29.700 0.020 0.000 0.750 120 E HN 0.131 nan 8.360 nan 0.000 0.452 121 V N 2.017 121.948 119.914 0.028 0.000 2.295 121 V HA -0.263 3.858 4.120 0.001 0.000 0.246 121 V C 1.689 177.800 176.094 0.029 0.000 1.049 121 V CA 2.006 64.327 62.300 0.035 0.000 1.024 121 V CB -0.469 31.378 31.823 0.040 0.000 0.648 121 V HN 0.203 nan 8.190 nan 0.000 0.447 122 D N -0.356 120.058 120.400 0.023 0.000 2.149 122 D HA -0.185 4.455 4.640 0.001 0.000 0.198 122 D C 2.195 178.506 176.300 0.018 0.000 0.990 122 D CA 1.457 55.468 54.000 0.019 0.000 0.839 122 D CB -0.184 40.625 40.800 0.015 0.000 0.948 122 D HN 0.481 nan 8.370 nan 0.000 0.460 123 E N 0.323 120.533 120.200 0.017 0.000 2.077 123 E HA -0.102 4.248 4.350 0.001 0.000 0.193 123 E C 2.115 178.724 176.600 0.015 0.000 0.989 123 E CA 0.885 57.293 56.400 0.014 0.000 0.800 123 E CB -0.211 29.497 29.700 0.012 0.000 0.746 123 E HN 0.251 nan 8.360 nan 0.000 0.452 124 M N -0.281 119.330 119.600 0.020 0.000 2.117 124 M HA -0.149 4.332 4.480 0.001 0.000 0.262 124 M C 1.898 178.207 176.300 0.014 0.000 1.065 124 M CA 1.018 56.329 55.300 0.018 0.000 1.114 124 M CB -0.233 32.384 32.600 0.029 0.000 1.361 124 M HN 0.175 nan 8.290 nan 0.000 0.408 125 I N 0.157 120.740 120.570 0.020 0.000 2.286 125 I HA -0.265 3.905 4.170 0.001 0.000 0.248 125 I C 2.276 178.408 176.117 0.024 0.000 1.115 125 I CA 1.607 62.922 61.300 0.026 0.000 1.392 125 I CB -1.095 36.924 38.000 0.032 0.000 1.065 125 I HN 0.355 nan 8.210 nan 0.000 0.418 126 R N 0.688 121.199 120.500 0.018 0.000 2.200 126 R HA -0.179 4.162 4.340 0.001 0.000 0.234 126 R C 1.858 178.164 176.300 0.009 0.000 1.127 126 R CA 0.965 57.074 56.100 0.015 0.000 0.989 126 R CB -0.209 30.097 30.300 0.011 0.000 0.869 126 R HN 0.523 nan 8.270 nan 0.000 0.459 127 E N -0.330 119.873 120.200 0.005 0.000 2.347 127 E HA -0.096 4.254 4.350 0.001 0.000 0.196 127 E C 1.412 178.005 176.600 -0.012 0.000 1.008 127 E CA 0.958 57.354 56.400 -0.006 0.000 0.852 127 E CB 0.236 29.930 29.700 -0.010 0.000 0.783 127 E HN 0.368 nan 8.360 nan 0.000 0.505 128 A N 0.579 123.400 122.820 0.002 0.000 2.066 128 A HA 0.026 4.346 4.320 0.001 0.000 0.198 128 A C 0.631 178.235 177.584 0.033 0.000 1.405 128 A CA -0.338 51.705 52.037 0.008 0.000 0.973 128 A CB 0.438 19.452 19.000 0.024 0.000 1.026 128 A HN 0.080 nan 8.150 nan 0.000 0.474 129 D N -0.034 120.392 120.400 0.044 0.000 2.455 129 D HA 0.268 4.908 4.640 0.001 0.000 0.241 129 D C 0.723 177.046 176.300 0.039 0.000 1.138 129 D CA 0.456 54.489 54.000 0.056 0.000 0.877 129 D CB 0.472 41.302 40.800 0.050 0.000 1.187 129 D HN 0.308 nan 8.370 nan 0.000 0.451 130 I N 1.442 122.039 120.570 0.044 0.000 3.971 130 I HA 0.004 4.175 4.170 0.001 0.000 0.303 130 I C 1.276 177.413 176.117 0.033 0.000 1.233 130 I CA -0.045 61.274 61.300 0.031 0.000 1.346 130 I CB 0.196 38.211 38.000 0.025 0.000 1.273 130 I HN 0.379 nan 8.210 nan 0.000 0.448 131 D N 0.858 121.287 120.400 0.047 0.000 2.340 131 D HA 0.074 4.715 4.640 0.001 0.000 0.220 131 D C 1.524 177.845 176.300 0.035 0.000 1.039 131 D CA 0.785 54.812 54.000 0.044 0.000 0.866 131 D CB 0.157 40.992 40.800 0.058 0.000 0.913 131 D HN 0.331 nan 8.370 nan 0.000 0.523 132 G N 1.666 110.486 108.800 0.033 0.000 2.159 132 G HA2 -0.306 3.654 3.960 0.001 0.000 0.256 132 G HA3 -0.306 3.654 3.960 0.001 0.000 0.256 132 G C 0.567 175.476 174.900 0.014 0.000 0.977 132 G CA 0.443 45.556 45.100 0.022 0.000 0.652 132 G HN 0.535 nan 8.290 nan 0.000 0.531 133 D N 0.255 120.665 120.400 0.017 0.000 2.349 133 D HA 0.334 4.974 4.640 0.001 0.000 0.224 133 D C 1.805 178.094 176.300 -0.018 0.000 1.029 133 D CA 0.643 54.637 54.000 -0.010 0.000 0.879 133 D CB -0.737 40.044 40.800 -0.033 0.000 0.906 133 D HN 1.612 nan 8.370 nan 0.000 0.528 134 G N -0.125 108.678 108.800 0.006 0.000 2.153 134 G HA2 -0.280 3.680 3.960 0.001 0.000 0.252 134 G HA3 -0.280 3.680 3.960 0.001 0.000 0.252 134 G C -0.041 174.868 174.900 0.015 0.000 0.994 134 G CA 0.450 45.555 45.100 0.008 0.000 0.698 134 G HN 0.525 nan 8.290 nan 0.000 0.521 135 Q N -1.567 118.254 119.800 0.035 0.000 2.544 135 Q HA 0.669 5.009 4.340 0.001 0.000 0.291 135 Q C -1.033 175.070 176.000 0.172 0.000 1.068 135 Q CA -1.054 54.798 55.803 0.082 0.000 0.785 135 Q CB 2.776 31.531 28.738 0.028 0.000 1.481 135 Q HN 0.247 nan 8.270 nan 0.000 0.430 136 V N 2.737 122.792 119.914 0.234 0.000 2.350 136 V HA 0.199 4.320 4.120 0.001 0.000 0.285 136 V C -0.258 176.080 176.094 0.407 0.000 1.014 136 V CA -0.803 61.663 62.300 0.277 0.000 0.831 136 V CB 0.789 32.757 31.823 0.243 0.000 1.000 136 V HN 0.757 nan 8.190 nan 0.000 0.433 137 N N 3.331 122.240 118.700 0.349 0.000 2.366 137 N HA 0.104 4.844 4.740 0.001 0.000 0.277 137 N C 0.862 176.473 175.510 0.168 0.000 1.275 137 N CA -0.445 52.742 53.050 0.228 0.000 0.964 137 N CB 0.470 38.998 38.487 0.068 0.000 1.167 137 N HN 0.421 nan 8.380 nan 0.000 0.568 138 Y N -0.826 119.311 120.300 -0.272 0.000 2.200 138 Y HA -0.078 4.472 4.550 0.000 0.000 0.290 138 Y C 2.300 178.094 175.900 -0.176 0.000 1.137 138 Y CA 1.982 59.725 58.100 -0.594 0.000 1.163 138 Y CB -0.238 37.748 38.460 -0.788 0.000 0.988 138 Y HN 0.816 nan 8.280 nan 0.000 0.518 139 E N 0.063 120.166 120.200 -0.161 0.000 2.085 139 E HA -0.254 4.096 4.350 0.001 0.000 0.194 139 E C 1.943 178.472 176.600 -0.118 0.000 0.994 139 E CA 1.712 58.019 56.400 -0.155 0.000 0.801 139 E CB -0.127 29.544 29.700 -0.048 0.000 0.743 139 E HN 0.649 nan 8.360 nan 0.000 0.453 140 E N -0.388 119.800 120.200 -0.020 0.000 2.077 140 E HA -0.188 4.162 4.350 0.001 0.000 0.193 140 E C 1.836 178.457 176.600 0.034 0.000 0.989 140 E CA 1.074 57.490 56.400 0.026 0.000 0.800 140 E CB -0.214 29.543 29.700 0.096 0.000 0.746 140 E HN 0.294 nan 8.360 nan 0.000 0.452 141 F N 0.929 120.813 119.950 -0.111 0.000 2.113 141 F HA -0.203 4.324 4.527 0.000 0.000 0.297 141 F C 2.123 177.803 175.800 -0.199 0.000 1.103 141 F CA 1.006 58.953 58.000 -0.088 0.000 1.248 141 F CB -0.143 38.903 39.000 0.077 0.000 0.999 141 F HN -0.199 nan 8.300 nan 0.000 0.475 142 V N 0.387 120.152 119.914 -0.249 0.000 2.343 142 V HA -0.353 3.768 4.120 0.001 0.000 0.247 142 V C 2.383 178.351 176.094 -0.210 0.000 1.051 142 V CA 2.306 64.424 62.300 -0.302 0.000 1.036 142 V CB -0.876 30.703 31.823 -0.407 0.000 0.654 142 V HN 0.461 nan 8.190 nan 0.000 0.451 143 Q N -0.460 119.243 119.800 -0.163 0.000 2.124 143 Q HA -0.262 4.078 4.340 0.001 0.000 0.202 143 Q C 2.267 178.191 176.000 -0.126 0.000 0.977 143 Q CA 2.276 58.010 55.803 -0.114 0.000 0.850 143 Q CB -0.197 28.496 28.738 -0.076 0.000 0.901 143 Q HN 0.696 nan 8.270 nan 0.000 0.429 144 M N -0.539 118.962 119.600 -0.164 0.000 2.117 144 M HA -0.159 4.322 4.480 0.001 0.000 0.262 144 M C 1.130 177.309 176.300 -0.202 0.000 1.065 144 M CA 1.343 56.536 55.300 -0.178 0.000 1.114 144 M CB 0.156 32.622 32.600 -0.224 0.000 1.361 144 M HN 0.257 nan 8.290 nan 0.000 0.408 145 M N 0.792 120.230 119.600 -0.270 0.000 2.556 145 M HA 0.129 4.609 4.480 0.001 0.000 0.245 145 M C 0.952 177.175 176.300 -0.128 0.000 1.128 145 M CA 0.519 55.685 55.300 -0.224 0.000 1.069 145 M CB -1.216 31.211 32.600 -0.288 0.000 1.469 145 M HN 0.355 nan 8.290 nan 0.000 0.494 146 T N 0.000 114.486 114.554 -0.113 0.000 3.816 146 T HA 0.000 4.350 4.350 0.001 0.000 0.228 146 T CA 0.000 62.056 62.100 -0.073 0.000 1.349 146 T CB 0.000 68.828 68.868 -0.067 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658