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 2f64_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHHHHHXRKI YIAGPAVFNP DXGASYYNKV RELLKKENVX PLIPTDNEAT DATA SEQUENCE EALDIRQKNI QXIKDCDAVI ADLSPFRGHE PDCGTAFEVG CAAALNKXVL DATA SEQUENCE TFTSDRRNXR EKYGSGVDKD NLRVEGFGLP FNLXLYDGVE VFDSFESAFK DATA SEQUENCE YFLANFPS 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 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.306 175.328 -0.036 0.000 0.993 3 H CA 0.000 56.028 56.048 -0.033 0.000 1.023 3 H CB 0.000 29.831 29.762 0.114 0.000 1.292 4 H N 0.965 120.131 119.070 0.159 0.000 2.592 4 H HA -0.154 4.366 4.556 -0.059 0.000 0.323 4 H C -0.351 175.003 175.328 0.045 0.000 1.117 4 H CA 0.705 56.804 56.048 0.086 0.000 1.120 4 H CB -1.619 28.163 29.762 0.035 0.000 1.561 4 H HN 0.434 nan 8.280 nan 0.000 0.409 5 H N 0.024 119.193 119.070 0.165 0.000 2.607 5 H HA 0.115 4.642 4.556 -0.048 0.000 0.367 5 H C 1.029 176.472 175.328 0.192 0.000 1.181 5 H CA -0.178 55.970 56.048 0.167 0.000 1.402 5 H CB 0.502 30.352 29.762 0.145 0.000 1.474 5 H HN 0.492 nan 8.280 nan 0.000 0.596 6 H N 1.712 120.928 119.070 0.242 0.000 2.928 6 H HA -0.038 4.479 4.556 -0.065 0.000 0.338 6 H C -0.725 174.751 175.328 0.247 0.000 1.047 6 H CA 0.186 56.355 56.048 0.202 0.000 1.435 6 H CB 0.296 30.146 29.762 0.146 0.000 1.428 6 H HN 0.708 nan 8.280 nan 0.000 0.590 7 H N 3.608 122.358 119.070 -0.534 0.000 2.505 7 H HA 0.182 4.700 4.556 -0.064 0.000 0.338 7 H C -0.587 174.458 175.328 -0.472 0.000 1.057 7 H CA -0.683 55.167 56.048 -0.330 0.000 1.202 7 H CB 0.476 30.162 29.762 -0.125 0.000 1.466 7 H HN 0.774 nan 8.280 nan 0.000 0.499 11 K N 2.347 122.734 120.400 -0.022 0.000 2.468 11 K HA 0.582 4.865 4.320 -0.061 0.000 0.252 11 K C -0.988 175.547 176.600 -0.109 0.000 0.932 11 K CA -0.628 55.628 56.287 -0.051 0.000 0.794 11 K CB 2.406 34.909 32.500 0.005 0.000 1.241 11 K HN 0.343 nan 8.250 nan 0.000 0.428 12 I N 2.545 123.032 120.570 -0.139 0.000 2.466 12 I HA 0.216 4.350 4.170 -0.061 0.000 0.289 12 I C -0.959 175.164 176.117 0.010 0.000 1.026 12 I CA -1.126 60.087 61.300 -0.145 0.000 1.078 12 I CB 1.216 39.029 38.000 -0.312 0.000 1.249 12 I HN 0.564 nan 8.210 nan 0.000 0.429 13 Y N 7.345 127.621 120.300 -0.040 0.000 2.402 13 Y HA 0.311 4.823 4.550 -0.062 0.000 0.333 13 Y C -0.053 175.886 175.900 0.065 0.000 1.076 13 Y CA -0.471 57.631 58.100 0.003 0.000 1.299 13 Y CB 0.618 39.087 38.460 0.014 0.000 1.197 13 Y HN 0.293 nan 8.280 nan 0.000 0.517 14 I N 7.465 127.744 120.570 -0.485 0.000 2.268 14 I HA 0.287 4.421 4.170 -0.061 0.000 0.290 14 I C 0.308 176.202 176.117 -0.371 0.000 1.125 14 I CA -0.474 60.708 61.300 -0.197 0.000 1.236 14 I CB -0.796 37.186 38.000 -0.030 0.000 1.469 14 I HN 0.697 nan 8.210 nan 0.000 0.512 15 A N 4.154 126.823 122.820 -0.252 0.000 2.310 15 A HA 0.885 5.168 4.320 -0.061 0.000 0.299 15 A C 0.561 178.125 177.584 -0.033 0.000 1.147 15 A CA 0.087 52.032 52.037 -0.154 0.000 0.818 15 A CB 0.904 19.959 19.000 0.093 0.000 1.096 15 A HN 0.894 nan 8.150 nan 0.000 0.495 16 G N 1.369 110.113 108.800 -0.094 0.000 2.350 16 G HA2 0.381 4.304 3.960 -0.061 0.000 0.305 16 G HA3 0.381 4.304 3.960 -0.061 0.000 0.305 16 G C -2.853 171.874 174.900 -0.288 0.000 1.479 16 G CA -0.049 44.937 45.100 -0.190 0.000 0.949 16 G HN 0.439 nan 8.290 nan 0.000 0.651 17 P HA 0.184 nan 4.420 nan 0.000 0.253 17 P C 1.556 178.640 177.300 -0.361 0.000 1.281 17 P CA 0.855 63.715 63.100 -0.401 0.000 0.792 17 P CB 0.421 31.744 31.700 -0.629 0.000 1.193 18 A N 0.580 123.110 122.820 -0.484 0.000 1.978 18 A HA -0.164 4.120 4.320 -0.061 0.000 0.220 18 A C 2.250 179.591 177.584 -0.405 0.000 1.170 18 A CA 1.598 53.316 52.037 -0.532 0.000 0.636 18 A CB -1.659 16.778 19.000 -0.937 0.000 0.810 18 A HN 0.188 nan 8.150 nan 0.000 0.448 19 V N -1.129 118.526 119.914 -0.432 0.000 2.660 19 V HA -0.219 3.865 4.120 -0.061 0.000 0.257 19 V C 1.747 177.597 176.094 -0.408 0.000 1.088 19 V CA 2.084 64.150 62.300 -0.390 0.000 1.106 19 V CB -0.774 30.745 31.823 -0.506 0.000 0.686 19 V HN 0.551 nan 8.190 nan 0.000 0.481 20 F N -0.005 119.919 119.950 -0.045 0.000 2.765 20 F HA 0.317 4.808 4.527 -0.060 0.000 0.302 20 F C 1.122 176.941 175.800 0.031 0.000 1.111 20 F CA -0.825 57.190 58.000 0.025 0.000 1.359 20 F CB -0.875 38.192 39.000 0.110 0.000 1.097 20 F HN 0.181 nan 8.300 nan 0.000 0.577 21 N N 1.983 120.736 118.700 0.089 0.000 2.381 21 N HA 0.012 4.716 4.740 -0.061 0.000 0.241 21 N C -1.326 174.216 175.510 0.053 0.000 1.279 21 N CA -0.991 52.091 53.050 0.053 0.000 0.896 21 N CB 0.102 38.574 38.487 -0.025 0.000 1.118 21 N HN -0.086 nan 8.380 nan 0.000 0.438 22 P HA -0.139 nan 4.420 nan 0.000 0.217 22 P C 0.030 177.346 177.300 0.027 0.000 1.151 22 P CA 1.380 64.502 63.100 0.037 0.000 0.849 22 P CB 0.067 31.782 31.700 0.025 0.000 0.787 26 A N 1.646 124.473 122.820 0.010 0.000 1.892 26 A HA -0.051 4.233 4.320 -0.061 0.000 0.218 26 A C 2.770 180.356 177.584 0.004 0.000 1.188 26 A CA 3.223 55.296 52.037 0.060 0.000 0.631 26 A CB -0.848 18.175 19.000 0.038 0.000 0.822 26 A HN 1.301 nan 8.150 nan 0.000 0.447 27 S N -1.740 113.944 115.700 -0.027 0.000 2.368 27 S HA -0.241 4.192 4.470 -0.061 0.000 0.225 27 S C 1.976 176.540 174.600 -0.059 0.000 1.030 27 S CA 1.554 59.734 58.200 -0.034 0.000 0.999 27 S CB -0.862 62.327 63.200 -0.019 0.000 0.844 27 S HN 0.640 nan 8.310 nan 0.000 0.459 28 Y N 1.620 121.775 120.300 -0.241 0.000 2.114 28 Y HA -0.110 4.404 4.550 -0.061 0.000 0.284 28 Y C 2.176 177.892 175.900 -0.308 0.000 1.143 28 Y CA 1.525 59.432 58.100 -0.320 0.000 1.135 28 Y CB -0.764 37.419 38.460 -0.461 0.000 0.980 28 Y HN 0.207 nan 8.280 nan 0.000 0.499 29 Y N 0.480 120.705 120.300 -0.124 0.000 2.274 29 Y HA -0.215 4.298 4.550 -0.061 0.000 0.290 29 Y C 2.350 178.085 175.900 -0.274 0.000 1.145 29 Y CA 1.237 59.190 58.100 -0.245 0.000 1.203 29 Y CB -1.074 37.317 38.460 -0.114 0.000 0.984 29 Y HN 0.231 nan 8.280 nan 0.000 0.533 30 N N 0.421 119.088 118.700 -0.054 0.000 2.120 30 N HA -0.146 4.557 4.740 -0.061 0.000 0.188 30 N C 1.687 177.094 175.510 -0.172 0.000 1.024 30 N CA 1.336 54.330 53.050 -0.093 0.000 0.852 30 N CB -0.299 38.151 38.487 -0.061 0.000 1.003 30 N HN 0.373 nan 8.380 nan 0.000 0.424 31 K N 0.386 120.643 120.400 -0.239 0.000 2.057 31 K HA -0.021 4.262 4.320 -0.061 0.000 0.207 31 K C 2.016 178.368 176.600 -0.413 0.000 1.049 31 K CA 0.716 56.830 56.287 -0.289 0.000 0.931 31 K CB -0.138 32.179 32.500 -0.304 0.000 0.714 31 K HN -0.049 nan 8.250 nan 0.000 0.440 32 V N 1.432 120.975 119.914 -0.618 0.000 2.295 32 V HA -0.268 3.816 4.120 -0.061 0.000 0.246 32 V C 2.271 178.104 176.094 -0.435 0.000 1.049 32 V CA 1.703 63.545 62.300 -0.764 0.000 1.024 32 V CB -0.466 30.801 31.823 -0.927 0.000 0.648 32 V HN 0.287 nan 8.190 nan 0.000 0.447 33 R N -0.273 120.050 120.500 -0.295 0.000 2.091 33 R HA -0.171 4.133 4.340 -0.061 0.000 0.238 33 R C 2.357 178.558 176.300 -0.165 0.000 1.136 33 R CA 1.610 57.592 56.100 -0.196 0.000 0.959 33 R CB -0.314 29.904 30.300 -0.137 0.000 0.856 33 R HN 0.517 nan 8.270 nan 0.000 0.437 34 E N 0.724 120.829 120.200 -0.158 0.000 2.072 34 E HA -0.178 4.135 4.350 -0.061 0.000 0.191 34 E C 1.959 178.499 176.600 -0.100 0.000 0.985 34 E CA 0.784 57.119 56.400 -0.109 0.000 0.801 34 E CB -0.401 29.242 29.700 -0.095 0.000 0.750 34 E HN 0.169 nan 8.360 nan 0.000 0.452 35 L N 0.265 121.396 121.223 -0.153 0.000 2.027 35 L HA -0.127 4.176 4.340 -0.061 0.000 0.206 35 L C 2.088 178.884 176.870 -0.123 0.000 1.074 35 L CA 1.268 56.039 54.840 -0.115 0.000 0.745 35 L CB -0.409 41.549 42.059 -0.168 0.000 0.898 35 L HN 0.050 nan 8.230 nan 0.000 0.433 36 L N -0.525 120.531 121.223 -0.279 0.000 2.156 36 L HA -0.122 4.182 4.340 -0.061 0.000 0.208 36 L C 2.461 179.322 176.870 -0.016 0.000 1.095 36 L CA 1.417 56.116 54.840 -0.235 0.000 0.770 36 L CB -0.958 40.911 42.059 -0.317 0.000 0.914 36 L HN 0.242 nan 8.230 nan 0.000 0.439 37 K N 0.448 120.823 120.400 -0.042 0.000 2.113 37 K HA -0.208 4.075 4.320 -0.061 0.000 0.208 37 K C 1.962 178.583 176.600 0.035 0.000 1.047 37 K CA 1.586 57.869 56.287 -0.007 0.000 0.928 37 K CB -0.096 32.387 32.500 -0.028 0.000 0.716 37 K HN 0.180 nan 8.250 nan 0.000 0.446 38 K N 0.065 120.497 120.400 0.054 0.000 2.209 38 K HA -0.097 4.187 4.320 -0.061 0.000 0.204 38 K C 0.913 177.577 176.600 0.106 0.000 1.048 38 K CA 1.285 57.616 56.287 0.075 0.000 0.940 38 K CB 0.092 32.644 32.500 0.085 0.000 0.729 38 K HN 0.182 nan 8.250 nan 0.000 0.451 39 E N 0.249 120.548 120.200 0.165 0.000 2.501 39 E HA 0.001 4.315 4.350 -0.061 0.000 0.200 39 E C -0.393 176.306 176.600 0.165 0.000 1.016 39 E CA -0.112 56.400 56.400 0.186 0.000 0.921 39 E CB 0.206 30.089 29.700 0.305 0.000 1.034 39 E HN 0.174 nan 8.360 nan 0.000 0.468 40 N N 0.414 119.184 118.700 0.118 0.000 2.735 40 N HA -0.167 4.537 4.740 -0.061 0.000 0.248 40 N C -0.840 174.732 175.510 0.104 0.000 1.083 40 N CA 0.469 53.574 53.050 0.093 0.000 0.703 40 N CB -1.288 37.255 38.487 0.093 0.000 1.005 40 N HN -0.029 nan 8.380 nan 0.000 0.550 44 L N 2.998 124.188 121.223 -0.054 0.000 2.264 44 L HA 0.539 4.842 4.340 -0.061 0.000 0.287 44 L C 0.098 176.916 176.870 -0.088 0.000 1.039 44 L CA -0.519 54.320 54.840 -0.003 0.000 0.829 44 L CB 0.714 42.854 42.059 0.136 0.000 1.211 44 L HN 0.334 nan 8.230 nan 0.000 0.427 45 I N 4.979 125.433 120.570 -0.194 0.000 2.377 45 I HA 0.266 4.400 4.170 -0.061 0.000 0.293 45 I C -1.387 174.543 176.117 -0.311 0.000 0.987 45 I CA -1.835 59.216 61.300 -0.415 0.000 1.185 45 I CB 2.244 39.852 38.000 -0.654 0.000 1.341 45 I HN 0.318 nan 8.210 nan 0.000 0.455 46 P HA -0.178 nan 4.420 nan 0.000 0.217 46 P C 1.160 178.392 177.300 -0.113 0.000 1.148 46 P CA 1.384 64.426 63.100 -0.097 0.000 0.828 46 P CB -0.020 31.630 31.700 -0.083 0.000 0.783 47 T N -5.696 108.731 114.554 -0.212 0.000 3.107 47 T HA 0.067 4.380 4.350 -0.061 0.000 0.249 47 T C 0.435 175.061 174.700 -0.124 0.000 1.096 47 T CA -0.259 61.758 62.100 -0.138 0.000 1.012 47 T CB -0.693 68.107 68.868 -0.112 0.000 0.977 47 T HN -0.072 nan 8.240 nan 0.000 0.527 48 D N 3.031 123.345 120.400 -0.144 0.000 2.458 48 D HA 0.121 4.725 4.640 -0.061 0.000 0.243 48 D C 0.386 176.651 176.300 -0.057 0.000 1.146 48 D CA 0.438 54.377 54.000 -0.102 0.000 0.877 48 D CB -0.078 40.664 40.800 -0.096 0.000 1.176 48 D HN 0.384 nan 8.370 nan 0.000 0.461 49 N N 0.920 119.592 118.700 -0.046 0.000 2.714 49 N HA -0.254 4.450 4.740 -0.061 0.000 0.252 49 N C -0.331 175.165 175.510 -0.023 0.000 1.014 49 N CA 0.471 53.504 53.050 -0.028 0.000 0.735 49 N CB -0.711 37.763 38.487 -0.021 0.000 0.924 49 N HN 0.530 nan 8.380 nan 0.000 0.540 50 E N 0.339 120.524 120.200 -0.026 0.000 2.376 50 E HA 0.344 4.658 4.350 -0.061 0.000 0.266 50 E C 0.501 177.094 176.600 -0.012 0.000 1.009 50 E CA -0.010 56.378 56.400 -0.021 0.000 0.902 50 E CB 0.531 30.217 29.700 -0.023 0.000 0.972 50 E HN 0.422 nan 8.360 nan 0.000 0.439 51 A N 2.909 125.724 122.820 -0.008 0.000 2.259 51 A HA 0.205 4.489 4.320 -0.061 0.000 0.278 51 A C 1.068 178.650 177.584 -0.002 0.000 1.107 51 A CA 0.198 52.232 52.037 -0.005 0.000 0.828 51 A CB 0.610 19.608 19.000 -0.004 0.000 1.111 51 A HN 0.827 nan 8.150 nan 0.000 0.498 52 T N -2.252 112.302 114.554 -0.001 0.000 3.037 52 T HA 0.186 4.500 4.350 -0.061 0.000 0.252 52 T C 0.368 175.069 174.700 0.003 0.000 1.073 52 T CA 0.566 62.667 62.100 0.002 0.000 1.091 52 T CB -0.181 68.688 68.868 0.002 0.000 0.935 52 T HN 0.628 nan 8.240 nan 0.000 0.488 53 E N 0.713 120.913 120.200 0.000 0.000 2.249 53 E HA 0.619 4.933 4.350 -0.061 0.000 0.280 53 E C 1.043 177.642 176.600 -0.003 0.000 1.016 53 E CA -0.270 56.130 56.400 -0.000 0.000 0.830 53 E CB 1.613 31.313 29.700 -0.001 0.000 1.081 53 E HN 0.268 nan 8.360 nan 0.000 0.395 54 A N 4.021 126.839 122.820 -0.003 0.000 1.892 54 A HA -0.221 4.062 4.320 -0.061 0.000 0.218 54 A C 1.926 179.500 177.584 -0.017 0.000 1.188 54 A CA 1.494 53.526 52.037 -0.009 0.000 0.631 54 A CB -0.558 18.436 19.000 -0.011 0.000 0.822 54 A HN 0.685 nan 8.150 nan 0.000 0.447 55 L N -0.683 120.532 121.223 -0.014 0.000 2.131 55 L HA -0.185 4.118 4.340 -0.061 0.000 0.210 55 L C 2.015 178.879 176.870 -0.010 0.000 1.092 55 L CA 1.328 56.160 54.840 -0.015 0.000 0.759 55 L CB -0.600 41.455 42.059 -0.008 0.000 0.903 55 L HN 0.337 nan 8.230 nan 0.000 0.435 56 D N 0.195 120.591 120.400 -0.007 0.000 2.123 56 D HA -0.112 4.491 4.640 -0.061 0.000 0.200 56 D C 2.298 178.596 176.300 -0.004 0.000 0.976 56 D CA 1.164 55.162 54.000 -0.004 0.000 0.831 56 D CB -0.028 40.770 40.800 -0.003 0.000 0.974 56 D HN 0.293 nan 8.370 nan 0.000 0.469 57 I N 0.770 121.336 120.570 -0.006 0.000 2.179 57 I HA -0.252 3.881 4.170 -0.061 0.000 0.242 57 I C 2.640 178.753 176.117 -0.006 0.000 1.088 57 I CA 0.938 62.235 61.300 -0.006 0.000 1.357 57 I CB -0.190 37.806 38.000 -0.007 0.000 1.051 57 I HN -0.069 nan 8.210 nan 0.000 0.409 58 R N 0.774 121.261 120.500 -0.021 0.000 2.073 58 R HA -0.269 4.034 4.340 -0.061 0.000 0.234 58 R C 2.398 178.697 176.300 -0.002 0.000 1.134 58 R CA 1.935 58.015 56.100 -0.034 0.000 0.952 58 R CB -0.236 30.020 30.300 -0.074 0.000 0.850 58 R HN 0.208 nan 8.270 nan 0.000 0.433 59 Q N 0.663 120.464 119.800 0.001 0.000 2.124 59 Q HA -0.123 4.180 4.340 -0.061 0.000 0.202 59 Q C 1.722 177.725 176.000 0.005 0.000 0.977 59 Q CA 1.716 57.525 55.803 0.010 0.000 0.850 59 Q CB 0.075 28.817 28.738 0.007 0.000 0.901 59 Q HN 0.154 nan 8.270 nan 0.000 0.429 60 K N 0.257 120.659 120.400 0.004 0.000 2.097 60 K HA -0.054 4.230 4.320 -0.061 0.000 0.206 60 K C 1.774 178.377 176.600 0.005 0.000 1.049 60 K CA 1.119 57.408 56.287 0.004 0.000 0.933 60 K CB -0.361 32.142 32.500 0.006 0.000 0.717 60 K HN 0.386 nan 8.250 nan 0.000 0.442 61 N N 0.900 119.609 118.700 0.015 0.000 2.142 61 N HA -0.068 4.635 4.740 -0.061 0.000 0.186 61 N C 2.046 177.483 175.510 -0.120 0.000 1.023 61 N CA 0.863 53.921 53.050 0.013 0.000 0.852 61 N CB -0.071 38.472 38.487 0.093 0.000 0.998 61 N HN 0.150 nan 8.380 nan 0.000 0.424 62 I N 1.057 121.602 120.570 -0.041 0.000 2.226 62 I HA -0.235 3.899 4.170 -0.061 0.000 0.245 62 I C 1.577 177.642 176.117 -0.088 0.000 1.100 62 I CA 0.741 62.013 61.300 -0.048 0.000 1.374 62 I CB -0.181 37.844 38.000 0.042 0.000 1.057 62 I HN 0.169 nan 8.210 nan 0.000 0.413 66 K N 1.473 121.818 120.400 -0.091 0.000 2.097 66 K HA -0.147 4.136 4.320 -0.061 0.000 0.206 66 K C 0.862 177.458 176.600 -0.007 0.000 1.049 66 K CA 1.850 58.114 56.287 -0.039 0.000 0.933 66 K CB -0.033 32.449 32.500 -0.030 0.000 0.717 66 K HN 0.302 nan 8.250 nan 0.000 0.442 67 D N 0.240 120.638 120.400 -0.003 0.000 2.323 67 D HA -0.044 4.559 4.640 -0.061 0.000 0.209 67 D C 0.947 177.284 176.300 0.061 0.000 0.973 67 D CA 0.338 54.359 54.000 0.035 0.000 0.874 67 D CB -0.357 40.465 40.800 0.037 0.000 0.930 67 D HN 0.306 nan 8.370 nan 0.000 0.521 68 C N 0.158 119.483 119.300 0.042 0.000 2.580 68 C HA 0.312 4.735 4.460 -0.061 0.000 0.371 68 C C 1.495 176.514 174.990 0.048 0.000 1.308 68 C CA -0.709 58.341 59.018 0.053 0.000 2.428 68 C CB 1.594 29.373 27.740 0.066 0.000 2.529 68 C HN 0.112 nan 8.230 nan 0.000 0.657 69 D N 0.933 121.331 120.400 -0.003 0.000 2.277 69 D HA 0.269 4.873 4.640 -0.061 0.000 0.209 69 D C 0.778 177.036 176.300 -0.070 0.000 0.970 69 D CA 1.502 55.414 54.000 -0.145 0.000 0.874 69 D CB 0.485 40.939 40.800 -0.576 0.000 0.982 69 D HN 0.923 nan 8.370 nan 0.000 0.504 70 A N 0.076 122.900 122.820 0.008 0.000 2.606 70 A HA 0.554 4.838 4.320 -0.061 0.000 0.293 70 A C -1.222 176.411 177.584 0.082 0.000 1.082 70 A CA -0.559 51.542 52.037 0.108 0.000 0.685 70 A CB 1.689 20.849 19.000 0.267 0.000 1.284 70 A HN -0.114 nan 8.150 nan 0.000 0.408 71 V N 1.502 121.495 119.914 0.132 0.000 2.435 71 V HA 0.450 4.533 4.120 -0.061 0.000 0.290 71 V C -0.425 175.748 176.094 0.133 0.000 1.030 71 V CA -0.182 62.221 62.300 0.173 0.000 0.881 71 V CB 1.331 33.282 31.823 0.214 0.000 0.983 71 V HN 0.646 nan 8.190 nan 0.000 0.445 72 I N 4.243 124.881 120.570 0.113 0.000 2.330 72 I HA 0.645 4.778 4.170 -0.061 0.000 0.289 72 I C 0.291 176.549 176.117 0.236 0.000 1.001 72 I CA -0.317 61.058 61.300 0.124 0.000 1.193 72 I CB 1.538 39.476 38.000 -0.104 0.000 1.345 72 I HN 0.688 nan 8.210 nan 0.000 0.461 73 A N 4.680 127.624 122.820 0.206 0.000 2.303 73 A HA 0.386 4.669 4.320 -0.061 0.000 0.320 73 A C -0.619 176.901 177.584 -0.106 0.000 1.192 73 A CA -0.563 51.527 52.037 0.089 0.000 0.821 73 A CB 0.845 19.863 19.000 0.031 0.000 1.188 73 A HN 0.646 nan 8.150 nan 0.000 0.492 74 D N 3.017 123.262 120.400 -0.257 0.000 2.402 74 D HA 0.214 4.817 4.640 -0.061 0.000 0.235 74 D C 0.108 176.123 176.300 -0.475 0.000 1.226 74 D CA 0.093 53.624 54.000 -0.782 0.000 0.918 74 D CB 0.210 40.707 40.800 -0.504 0.000 1.043 74 D HN 0.441 nan 8.370 nan 0.000 0.506 75 L N 2.526 123.478 121.223 -0.451 0.000 2.783 75 L HA 0.159 4.462 4.340 -0.061 0.000 0.236 75 L C 0.809 177.618 176.870 -0.101 0.000 1.225 75 L CA -0.328 54.339 54.840 -0.288 0.000 1.026 75 L CB -0.149 41.612 42.059 -0.496 0.000 1.314 75 L HN 0.152 nan 8.230 nan 0.000 0.489 76 S N 1.375 116.996 115.700 -0.130 0.000 2.576 76 S HA 0.130 4.563 4.470 -0.061 0.000 0.272 76 S C -2.067 172.587 174.600 0.089 0.000 1.352 76 S CA -0.837 57.373 58.200 0.017 0.000 1.021 76 S CB 0.206 63.409 63.200 0.005 0.000 0.887 76 S HN 0.134 nan 8.310 nan 0.000 0.542 77 P HA 0.077 nan 4.420 nan 0.000 0.264 77 P C -0.933 176.471 177.300 0.173 0.000 1.183 77 P CA 0.253 63.433 63.100 0.134 0.000 0.763 77 P CB 0.018 31.771 31.700 0.088 0.000 0.807 78 F N 4.530 124.474 119.950 -0.010 0.000 2.579 78 F HA 0.347 4.838 4.527 -0.060 0.000 0.325 78 F C 0.608 176.382 175.800 -0.044 0.000 1.162 78 F CA -0.784 57.201 58.000 -0.025 0.000 0.946 78 F CB 1.188 40.182 39.000 -0.010 0.000 1.211 78 F HN 0.347 nan 8.300 nan 0.000 0.447 79 R N 3.578 123.729 120.500 -0.582 0.000 3.422 79 R HA -0.132 4.171 4.340 -0.061 0.000 0.267 79 R C 0.302 176.444 176.300 -0.263 0.000 1.074 79 R CA 0.837 56.638 56.100 -0.499 0.000 0.718 79 R CB -1.829 28.065 30.300 -0.678 0.000 1.157 79 R HN 1.431 nan 8.270 nan 0.000 0.440 80 G N -1.521 107.140 108.800 -0.232 0.000 2.270 80 G HA2 -0.133 3.791 3.960 -0.061 0.000 0.268 80 G HA3 -0.133 3.791 3.960 -0.061 0.000 0.268 80 G C -0.165 174.583 174.900 -0.254 0.000 1.312 80 G CA -0.327 44.610 45.100 -0.271 0.000 1.050 80 G HN 0.209 nan 8.290 nan 0.000 0.474 81 H N 1.226 120.254 119.070 -0.070 0.000 2.548 81 H HA 0.183 4.702 4.556 -0.061 0.000 0.265 81 H C 0.583 175.966 175.328 0.092 0.000 0.969 81 H CA 1.100 57.106 56.048 -0.070 0.000 1.155 81 H CB 0.434 29.984 29.762 -0.353 0.000 1.394 81 H HN 0.384 nan 8.280 nan 0.000 0.570 82 E N 1.716 122.052 120.200 0.226 0.000 2.277 82 E HA 0.241 4.554 4.350 -0.061 0.000 0.274 82 E C -2.289 174.426 176.600 0.191 0.000 1.022 82 E CA -2.130 54.408 56.400 0.231 0.000 0.853 82 E CB 1.068 30.892 29.700 0.206 0.000 1.086 82 E HN 0.108 nan 8.360 nan 0.000 0.397 83 P HA -0.034 nan 4.420 nan 0.000 0.271 83 P C -0.369 177.006 177.300 0.124 0.000 1.244 83 P CA -0.232 62.921 63.100 0.087 0.000 0.793 83 P CB 0.397 32.055 31.700 -0.069 0.000 0.984 84 D N -0.132 120.304 120.400 0.059 0.000 2.425 84 D HA -0.028 4.576 4.640 -0.061 0.000 0.247 84 D C 0.656 176.973 176.300 0.029 0.000 1.147 84 D CA 0.097 54.098 54.000 0.002 0.000 0.879 84 D CB 0.147 40.738 40.800 -0.350 0.000 1.179 84 D HN 0.192 nan 8.370 nan 0.000 0.456 85 C N 3.203 122.553 119.300 0.083 0.000 2.425 85 C HA 0.002 4.426 4.460 -0.061 0.000 0.277 85 C C 2.508 177.560 174.990 0.102 0.000 1.280 85 C CA 1.106 60.177 59.018 0.088 0.000 1.744 85 C CB -1.201 26.593 27.740 0.090 0.000 1.989 85 C HN 0.873 nan 8.230 nan 0.000 0.491 86 G N -0.051 108.799 108.800 0.083 0.000 2.421 86 G HA2 -0.198 3.725 3.960 -0.061 0.000 0.216 86 G HA3 -0.198 3.725 3.960 -0.061 0.000 0.216 86 G C 1.682 176.668 174.900 0.144 0.000 1.171 86 G CA 1.629 46.788 45.100 0.098 0.000 0.775 86 G HN 0.501 nan 8.290 nan 0.000 0.543 87 T N 1.792 116.387 114.554 0.068 0.000 2.720 87 T HA -0.030 4.284 4.350 -0.061 0.000 0.268 87 T C 2.803 177.544 174.700 0.069 0.000 1.037 87 T CA 1.588 63.720 62.100 0.053 0.000 1.144 87 T CB -0.401 68.435 68.868 -0.053 0.000 0.864 87 T HN 0.377 nan 8.240 nan 0.000 0.444 88 A N 1.086 123.936 122.820 0.049 0.000 1.902 88 A HA -0.048 4.236 4.320 -0.061 0.000 0.217 88 A C 2.029 179.665 177.584 0.087 0.000 1.181 88 A CA 1.485 53.542 52.037 0.033 0.000 0.623 88 A CB -1.047 17.969 19.000 0.027 0.000 0.818 88 A HN 0.527 nan 8.150 nan 0.000 0.443 89 F N 0.950 120.902 119.950 0.005 0.000 2.095 89 F HA -0.213 4.277 4.527 -0.060 0.000 0.298 89 F C 2.143 177.948 175.800 0.009 0.000 1.104 89 F CA 2.354 60.360 58.000 0.009 0.000 1.232 89 F CB -0.204 38.807 39.000 0.018 0.000 0.987 89 F HN 0.351 nan 8.300 nan 0.000 0.475 90 E N -0.191 120.175 120.200 0.276 0.000 2.106 90 E HA -0.169 4.144 4.350 -0.061 0.000 0.192 90 E C 2.265 178.879 176.600 0.024 0.000 0.984 90 E CA 1.436 57.937 56.400 0.168 0.000 0.806 90 E CB -0.295 29.604 29.700 0.332 0.000 0.750 90 E HN 0.307 nan 8.360 nan 0.000 0.458 91 V N 0.675 120.607 119.914 0.030 0.000 2.407 91 V HA -0.203 3.881 4.120 -0.061 0.000 0.248 91 V C 2.265 178.320 176.094 -0.064 0.000 1.055 91 V CA 1.988 64.285 62.300 -0.006 0.000 1.049 91 V CB -0.878 30.933 31.823 -0.020 0.000 0.662 91 V HN 0.437 nan 8.190 nan 0.000 0.455 92 G N -1.416 107.312 108.800 -0.120 0.000 2.402 92 G HA2 -0.248 3.676 3.960 -0.061 0.000 0.216 92 G HA3 -0.248 3.676 3.960 -0.061 0.000 0.216 92 G C 1.766 176.535 174.900 -0.217 0.000 1.162 92 G CA 1.187 46.187 45.100 -0.167 0.000 0.777 92 G HN 0.510 nan 8.290 nan 0.000 0.539 93 C N 0.925 120.031 119.300 -0.325 0.000 2.393 93 C HA 0.036 4.459 4.460 -0.061 0.000 0.276 93 C C 3.564 178.463 174.990 -0.153 0.000 1.215 93 C CA 1.213 60.059 59.018 -0.288 0.000 1.743 93 C CB -0.987 26.568 27.740 -0.309 0.000 2.044 93 C HN 0.572 nan 8.230 nan 0.000 0.464 94 A N 0.208 122.963 122.820 -0.108 0.000 1.902 94 A HA 0.038 4.321 4.320 -0.061 0.000 0.217 94 A C 2.352 179.916 177.584 -0.033 0.000 1.181 94 A CA 2.208 54.215 52.037 -0.050 0.000 0.623 94 A CB -0.932 18.066 19.000 -0.004 0.000 0.818 94 A HN 0.619 nan 8.150 nan 0.000 0.443 95 A N -0.097 122.697 122.820 -0.044 0.000 1.902 95 A HA 0.129 4.412 4.320 -0.061 0.000 0.217 95 A C 2.498 180.059 177.584 -0.039 0.000 1.181 95 A CA 2.170 54.187 52.037 -0.034 0.000 0.623 95 A CB -1.035 17.939 19.000 -0.043 0.000 0.818 95 A HN 1.117 nan 8.150 nan 0.000 0.443 96 A N -0.604 122.179 122.820 -0.061 0.000 2.019 96 A HA 0.065 4.348 4.320 -0.061 0.000 0.219 96 A C 1.853 179.413 177.584 -0.040 0.000 1.164 96 A CA 1.310 53.314 52.037 -0.056 0.000 0.644 96 A CB -0.469 18.484 19.000 -0.079 0.000 0.805 96 A HN 0.470 nan 8.150 nan 0.000 0.449 97 L N -0.600 120.600 121.223 -0.038 0.000 2.611 97 L HA 0.077 4.381 4.340 -0.061 0.000 0.229 97 L C -0.038 176.833 176.870 0.001 0.000 1.137 97 L CA -0.204 54.623 54.840 -0.022 0.000 0.901 97 L CB -0.412 41.630 42.059 -0.029 0.000 1.098 97 L HN 0.360 nan 8.230 nan 0.000 0.456 98 N N 0.028 118.730 118.700 0.004 0.000 2.725 98 N HA -0.154 4.550 4.740 -0.061 0.000 0.249 98 N C 0.015 175.557 175.510 0.052 0.000 1.103 98 N CA 0.910 53.974 53.050 0.023 0.000 0.707 98 N CB -0.804 37.696 38.487 0.020 0.000 1.043 98 N HN 0.331 nan 8.380 nan 0.000 0.553 102 L N 4.192 125.514 121.223 0.164 0.000 2.362 102 L HA 0.918 5.222 4.340 -0.061 0.000 0.275 102 L C 0.113 177.140 176.870 0.262 0.000 0.998 102 L CA -0.482 54.493 54.840 0.225 0.000 0.820 102 L CB 2.409 44.584 42.059 0.192 0.000 1.270 102 L HN 0.822 nan 8.230 nan 0.000 0.415 103 T N -0.542 114.222 114.554 0.350 0.000 2.907 103 T HA 0.816 5.130 4.350 -0.061 0.000 0.292 103 T C -0.694 174.315 174.700 0.515 0.000 1.043 103 T CA -0.626 61.661 62.100 0.311 0.000 1.003 103 T CB 2.062 71.045 68.868 0.192 0.000 1.084 103 T HN 0.418 nan 8.240 nan 0.000 0.483 104 F N -1.087 119.031 119.950 0.281 0.000 2.664 104 F HA 0.905 5.395 4.527 -0.062 0.000 0.317 104 F C -0.726 175.238 175.800 0.273 0.000 1.108 104 F CA -0.914 57.267 58.000 0.303 0.000 0.957 104 F CB 1.762 40.938 39.000 0.294 0.000 1.365 104 F HN 0.875 nan 8.300 nan 0.000 0.475 105 T N -0.655 114.112 114.554 0.355 0.000 2.889 105 T HA 0.365 4.678 4.350 -0.061 0.000 0.315 105 T C 0.224 175.105 174.700 0.300 0.000 1.291 105 T CA 0.010 62.239 62.100 0.215 0.000 1.028 105 T CB 1.361 70.386 68.868 0.262 0.000 1.235 105 T HN 1.159 nan 8.240 nan 0.000 0.491 106 S N 1.678 117.518 115.700 0.233 0.000 2.561 106 S HA 0.170 4.604 4.470 -0.061 0.000 0.225 106 S C 0.274 174.962 174.600 0.147 0.000 0.977 106 S CA 0.243 58.566 58.200 0.204 0.000 0.926 106 S CB -0.074 63.228 63.200 0.171 0.000 0.769 106 S HN 0.684 nan 8.310 nan 0.000 0.533 107 D N 0.258 120.741 120.400 0.138 0.000 2.386 107 D HA 0.415 5.018 4.640 -0.061 0.000 0.247 107 D C 0.023 176.365 176.300 0.070 0.000 1.336 107 D CA -0.385 53.673 54.000 0.096 0.000 0.976 107 D CB 1.179 42.037 40.800 0.096 0.000 1.257 107 D HN -0.129 nan 8.370 nan 0.000 0.570 108 R N 1.297 121.821 120.500 0.040 0.000 2.317 108 R HA 0.262 4.565 4.340 -0.061 0.000 0.208 108 R C 0.671 176.933 176.300 -0.065 0.000 0.914 108 R CA -0.071 56.019 56.100 -0.017 0.000 1.060 108 R CB 0.114 30.415 30.300 0.001 0.000 1.015 108 R HN 0.191 nan 8.270 nan 0.000 0.498 109 R N 1.746 122.221 120.500 -0.042 0.000 2.756 109 R HA -0.014 4.289 4.340 -0.061 0.000 0.264 109 R C 0.330 176.578 176.300 -0.087 0.000 1.026 109 R CA 0.126 56.191 56.100 -0.058 0.000 1.121 109 R CB 0.136 30.408 30.300 -0.047 0.000 0.999 109 R HN 0.248 nan 8.270 nan 0.000 0.449 113 E N 1.742 121.928 120.200 -0.023 0.000 2.072 113 E HA -0.111 4.202 4.350 -0.061 0.000 0.191 113 E C 1.277 177.815 176.600 -0.104 0.000 0.985 113 E CA 1.149 57.519 56.400 -0.049 0.000 0.801 113 E CB 0.137 29.806 29.700 -0.051 0.000 0.750 113 E HN 0.179 nan 8.360 nan 0.000 0.452 114 K N 0.076 120.370 120.400 -0.177 0.000 2.026 114 K HA -0.153 4.131 4.320 -0.061 0.000 0.208 114 K C 1.815 177.994 176.600 -0.702 0.000 1.048 114 K CA 1.363 57.354 56.287 -0.493 0.000 0.929 114 K CB -0.158 31.971 32.500 -0.618 0.000 0.713 114 K HN 0.175 nan 8.250 nan 0.000 0.439 115 Y N -0.237 119.858 120.300 -0.341 0.000 2.544 115 Y HA 0.054 4.567 4.550 -0.061 0.000 0.286 115 Y C 1.523 177.376 175.900 -0.079 0.000 1.141 115 Y CA 0.704 58.701 58.100 -0.173 0.000 1.299 115 Y CB 0.437 38.850 38.460 -0.079 0.000 1.030 115 Y HN 0.303 nan 8.280 nan 0.000 0.543 116 G N 0.197 109.014 108.800 0.028 0.000 2.155 116 G HA2 -0.252 3.671 3.960 -0.061 0.000 0.257 116 G HA3 -0.252 3.671 3.960 -0.061 0.000 0.257 116 G C 0.213 175.134 174.900 0.034 0.000 0.983 116 G CA 0.545 45.656 45.100 0.019 0.000 0.676 116 G HN 0.510 nan 8.290 nan 0.000 0.528 117 S N -2.936 112.794 115.700 0.052 0.000 2.627 117 S HA 0.595 5.028 4.470 -0.061 0.000 0.268 117 S C 1.006 175.615 174.600 0.013 0.000 1.130 117 S CA 0.599 58.817 58.200 0.030 0.000 0.819 117 S CB 0.586 63.809 63.200 0.037 0.000 1.100 117 S HN 1.476 nan 8.310 nan 0.000 0.465 118 G N 0.197 108.989 108.800 -0.013 0.000 2.920 118 G HA2 0.392 4.316 3.960 -0.061 0.000 0.208 118 G HA3 0.392 4.316 3.960 -0.061 0.000 0.208 118 G C 0.411 175.279 174.900 -0.054 0.000 1.159 118 G CA 0.859 45.937 45.100 -0.036 0.000 0.784 118 G HN 1.431 nan 8.290 nan 0.000 0.535 119 V N -1.931 117.957 119.914 -0.044 0.000 3.078 119 V HA 0.681 4.764 4.120 -0.061 0.000 0.311 119 V C -0.816 175.247 176.094 -0.053 0.000 1.138 119 V CA -1.145 61.116 62.300 -0.064 0.000 1.007 119 V CB 2.076 33.878 31.823 -0.036 0.000 1.045 119 V HN 0.112 nan 8.190 nan 0.000 0.432 120 D N 1.612 121.959 120.400 -0.088 0.000 2.478 120 D HA 0.229 4.833 4.640 -0.061 0.000 0.274 120 D C 1.102 177.430 176.300 0.047 0.000 1.234 120 D CA -0.059 53.939 54.000 -0.003 0.000 1.069 120 D CB 0.663 41.419 40.800 -0.074 0.000 1.113 120 D HN 0.816 nan 8.370 nan 0.000 0.571 121 K N -1.134 119.319 120.400 0.088 0.000 2.280 121 K HA -0.118 4.165 4.320 -0.061 0.000 0.202 121 K C -0.024 176.597 176.600 0.034 0.000 1.047 121 K CA 1.190 57.514 56.287 0.062 0.000 0.942 121 K CB -0.188 32.354 32.500 0.070 0.000 0.739 121 K HN 0.256 nan 8.250 nan 0.000 0.457 122 D N 0.877 121.292 120.400 0.025 0.000 2.388 122 D HA 0.007 4.611 4.640 -0.061 0.000 0.221 122 D C -0.296 176.005 176.300 0.001 0.000 1.133 122 D CA -0.068 53.939 54.000 0.012 0.000 0.831 122 D CB 0.135 40.942 40.800 0.012 0.000 0.962 122 D HN 0.232 nan 8.370 nan 0.000 0.502 123 N N 0.420 119.119 118.700 -0.003 0.000 2.782 123 N HA -0.173 4.530 4.740 -0.061 0.000 0.251 123 N C -0.774 174.722 175.510 -0.023 0.000 1.101 123 N CA 0.331 53.374 53.050 -0.012 0.000 0.764 123 N CB -1.516 36.967 38.487 -0.006 0.000 1.122 123 N HN 0.268 nan 8.380 nan 0.000 0.561 124 L N 0.701 121.903 121.223 -0.035 0.000 2.350 124 L HA 0.336 4.640 4.340 -0.061 0.000 0.275 124 L C 1.091 177.914 176.870 -0.079 0.000 1.099 124 L CA -0.627 54.184 54.840 -0.047 0.000 0.808 124 L CB 0.756 42.787 42.059 -0.046 0.000 1.149 124 L HN 0.038 nan 8.230 nan 0.000 0.442 125 R N 1.499 121.961 120.500 -0.063 0.000 2.489 125 R HA 0.263 4.567 4.340 -0.061 0.000 0.287 125 R C -0.789 175.446 176.300 -0.108 0.000 1.053 125 R CA -0.385 55.675 56.100 -0.067 0.000 1.036 125 R CB 0.684 30.966 30.300 -0.030 0.000 0.966 125 R HN 0.321 nan 8.270 nan 0.000 0.432 126 V N 3.703 123.536 119.914 -0.135 0.000 2.407 126 V HA 0.076 4.159 4.120 -0.061 0.000 0.278 126 V C 0.428 176.494 176.094 -0.047 0.000 1.037 126 V CA -0.582 61.619 62.300 -0.165 0.000 0.900 126 V CB 1.290 32.975 31.823 -0.230 0.000 0.983 126 V HN 0.728 nan 8.190 nan 0.000 0.459 127 E N 2.842 123.056 120.200 0.023 0.000 2.442 127 E HA 0.242 4.555 4.350 -0.061 0.000 0.262 127 E C 0.666 177.312 176.600 0.077 0.000 1.004 127 E CA 0.395 56.879 56.400 0.141 0.000 0.928 127 E CB 0.685 30.542 29.700 0.262 0.000 0.937 127 E HN 0.885 nan 8.360 nan 0.000 0.446 128 G N 2.520 111.288 108.800 -0.053 0.000 4.928 128 G HA2 0.318 4.241 3.960 -0.061 0.000 0.321 128 G HA3 0.318 4.241 3.960 -0.061 0.000 0.321 128 G C -0.450 174.193 174.900 -0.429 0.000 1.455 128 G CA -0.335 44.640 45.100 -0.208 0.000 1.081 128 G HN 0.418 nan 8.290 nan 0.000 0.569 129 F N 0.234 120.151 119.950 -0.055 0.000 2.683 129 F HA 0.311 4.801 4.527 -0.060 0.000 0.306 129 F C 1.678 177.412 175.800 -0.110 0.000 1.102 129 F CA -0.155 57.805 58.000 -0.067 0.000 1.244 129 F CB 1.204 40.172 39.000 -0.054 0.000 1.029 129 F HN 0.412 nan 8.300 nan 0.000 0.545 130 G N 1.622 110.421 108.800 -0.001 0.000 2.221 130 G HA2 -0.291 3.632 3.960 -0.061 0.000 0.265 130 G HA3 -0.291 3.632 3.960 -0.061 0.000 0.265 130 G C -0.242 174.572 174.900 -0.143 0.000 1.041 130 G CA 0.100 45.159 45.100 -0.069 0.000 0.807 130 G HN 0.333 nan 8.290 nan 0.000 0.502 131 L N -0.592 120.543 121.223 -0.147 0.000 2.341 131 L HA 0.528 4.832 4.340 -0.061 0.000 0.267 131 L C -1.073 175.613 176.870 -0.307 0.000 1.009 131 L CA -2.455 52.201 54.840 -0.306 0.000 0.819 131 L CB 2.337 44.211 42.059 -0.308 0.000 1.323 131 L HN -0.104 nan 8.230 nan 0.000 0.425 132 P HA 0.026 nan 4.420 nan 0.000 0.240 132 P C -0.508 176.610 177.300 -0.304 0.000 1.190 132 P CA 0.853 63.667 63.100 -0.476 0.000 0.781 132 P CB 0.121 31.442 31.700 -0.630 0.000 0.931 133 F N -3.753 116.224 119.950 0.045 0.000 2.831 133 F HA 0.416 4.906 4.527 -0.062 0.000 0.318 133 F C -0.310 175.525 175.800 0.060 0.000 1.174 133 F CA -1.797 56.247 58.000 0.073 0.000 0.918 133 F CB -0.053 38.991 39.000 0.073 0.000 1.364 133 F HN -0.402 nan 8.300 nan 0.000 0.475 134 N N 2.094 121.022 118.700 0.379 0.000 2.217 134 N HA -0.039 4.665 4.740 -0.061 0.000 0.268 134 N C -0.308 175.337 175.510 0.225 0.000 1.290 134 N CA 0.078 53.258 53.050 0.218 0.000 0.831 134 N CB 0.470 39.042 38.487 0.142 0.000 1.057 134 N HN 0.728 nan 8.380 nan 0.000 0.481 138 Y N 2.672 123.070 120.300 0.163 0.000 2.335 138 Y HA 0.441 4.956 4.550 -0.059 0.000 0.338 138 Y C 0.349 176.283 175.900 0.058 0.000 0.977 138 Y CA -0.804 57.389 58.100 0.155 0.000 1.114 138 Y CB 1.069 39.610 38.460 0.135 0.000 1.182 138 Y HN 0.202 nan 8.280 nan 0.000 0.463 139 D N 2.434 122.538 120.400 -0.494 0.000 2.479 139 D HA 0.248 4.852 4.640 -0.061 0.000 0.218 139 D C 1.343 177.317 176.300 -0.544 0.000 1.177 139 D CA 0.411 54.176 54.000 -0.393 0.000 0.830 139 D CB 0.324 41.021 40.800 -0.172 0.000 1.014 139 D HN 0.881 nan 8.370 nan 0.000 0.503 140 G N -0.320 107.793 108.800 -1.146 0.000 2.232 140 G HA2 -0.239 3.685 3.960 -0.061 0.000 0.226 140 G HA3 -0.239 3.685 3.960 -0.061 0.000 0.226 140 G C 0.140 174.826 174.900 -0.357 0.000 0.996 140 G CA 0.025 44.721 45.100 -0.673 0.000 0.626 140 G HN 0.350 nan 8.290 nan 0.000 0.509 141 V N 1.990 121.701 119.914 -0.338 0.000 2.715 141 V HA 0.361 4.445 4.120 -0.061 0.000 0.299 141 V C 1.114 177.071 176.094 -0.228 0.000 1.054 141 V CA 0.018 62.181 62.300 -0.228 0.000 1.077 141 V CB 1.609 33.301 31.823 -0.218 0.000 0.972 141 V HN 0.502 nan 8.190 nan 0.000 0.484 142 E N 3.021 123.031 120.200 -0.316 0.000 2.568 142 E HA -0.007 4.306 4.350 -0.061 0.000 0.262 142 E C -0.718 175.481 176.600 -0.668 0.000 0.961 142 E CA -0.301 55.837 56.400 -0.436 0.000 0.945 142 E CB 0.727 30.083 29.700 -0.574 0.000 0.924 142 E HN 0.490 nan 8.360 nan 0.000 0.467 143 V N 6.480 126.218 119.914 -0.294 0.000 2.405 143 V HA 0.092 4.176 4.120 -0.061 0.000 0.264 143 V C -0.044 175.930 176.094 -0.199 0.000 1.048 143 V CA 0.010 62.230 62.300 -0.133 0.000 0.966 143 V CB -0.440 31.402 31.823 0.033 0.000 1.015 143 V HN 0.463 nan 8.190 nan 0.000 0.477 144 F N 3.277 123.343 119.950 0.193 0.000 2.375 144 F HA 0.322 4.812 4.527 -0.062 0.000 0.313 144 F C 1.255 177.203 175.800 0.247 0.000 1.176 144 F CA -0.810 57.299 58.000 0.182 0.000 1.142 144 F CB 0.580 39.674 39.000 0.155 0.000 1.275 144 F HN 0.640 nan 8.300 nan 0.000 0.544 145 D N -1.934 118.699 120.400 0.388 0.000 2.369 145 D HA 0.166 4.769 4.640 -0.061 0.000 0.211 145 D C -0.247 176.225 176.300 0.287 0.000 1.077 145 D CA 0.075 54.260 54.000 0.309 0.000 0.842 145 D CB -0.051 40.870 40.800 0.201 0.000 0.947 145 D HN 0.363 nan 8.370 nan 0.000 0.509 146 S N -2.077 113.719 115.700 0.159 0.000 2.587 146 S HA 0.312 4.745 4.470 -0.061 0.000 0.269 146 S C 0.051 174.201 174.600 -0.749 0.000 1.154 146 S CA -0.997 57.066 58.200 -0.228 0.000 0.824 146 S CB 0.191 63.353 63.200 -0.063 0.000 1.118 146 S HN -0.099 nan 8.310 nan 0.000 0.462 147 F N 1.437 120.607 119.950 -1.300 0.000 2.126 147 F HA -0.028 4.463 4.527 -0.060 0.000 0.299 147 F C 2.405 177.996 175.800 -0.349 0.000 1.096 147 F CA 2.360 59.819 58.000 -0.901 0.000 1.255 147 F CB -0.130 38.521 39.000 -0.583 0.000 0.997 147 F HN 0.953 nan 8.300 nan 0.000 0.479 148 E N -0.081 120.099 120.200 -0.034 0.000 2.077 148 E HA -0.215 4.099 4.350 -0.061 0.000 0.193 148 E C 2.230 178.804 176.600 -0.043 0.000 0.989 148 E CA 1.565 58.000 56.400 0.058 0.000 0.800 148 E CB -0.183 29.567 29.700 0.082 0.000 0.746 148 E HN 0.535 nan 8.360 nan 0.000 0.452 149 S N 0.422 116.062 115.700 -0.101 0.000 2.383 149 S HA -0.075 4.358 4.470 -0.061 0.000 0.227 149 S C 2.207 176.512 174.600 -0.492 0.000 1.026 149 S CA 0.833 58.962 58.200 -0.120 0.000 0.981 149 S CB -0.259 62.984 63.200 0.073 0.000 0.818 149 S HN 0.381 nan 8.310 nan 0.000 0.472 150 A N 1.404 123.829 122.820 -0.658 0.000 1.902 150 A HA 0.064 4.348 4.320 -0.061 0.000 0.217 150 A C 1.946 179.255 177.584 -0.458 0.000 1.181 150 A CA 1.419 52.872 52.037 -0.974 0.000 0.623 150 A CB -1.082 17.635 19.000 -0.472 0.000 0.818 150 A HN 0.522 nan 8.150 nan 0.000 0.443 151 F N 0.921 120.562 119.950 -0.514 0.000 2.171 151 F HA -0.104 4.388 4.527 -0.058 0.000 0.300 151 F C 2.066 177.827 175.800 -0.064 0.000 1.090 151 F CA 1.729 59.554 58.000 -0.291 0.000 1.293 151 F CB -0.229 38.598 39.000 -0.289 0.000 1.013 151 F HN 0.147 nan 8.300 nan 0.000 0.486 152 K N -1.123 119.171 120.400 -0.177 0.000 2.057 152 K HA -0.263 4.020 4.320 -0.061 0.000 0.207 152 K C 2.088 178.606 176.600 -0.137 0.000 1.049 152 K CA 1.889 58.064 56.287 -0.188 0.000 0.931 152 K CB -0.782 31.667 32.500 -0.086 0.000 0.714 152 K HN 0.398 nan 8.250 nan 0.000 0.440 153 Y N 0.672 120.826 120.300 -0.243 0.000 2.181 153 Y HA -0.292 4.225 4.550 -0.055 0.000 0.288 153 Y C 2.121 177.985 175.900 -0.059 0.000 1.146 153 Y CA 1.496 59.521 58.100 -0.126 0.000 1.164 153 Y CB -0.317 38.054 38.460 -0.148 0.000 0.982 153 Y HN 0.025 nan 8.280 nan 0.000 0.515 154 F N 0.361 120.311 119.950 0.001 0.000 2.095 154 F HA -0.286 4.212 4.527 -0.048 0.000 0.298 154 F C 1.869 177.595 175.800 -0.122 0.000 1.104 154 F CA 1.942 59.940 58.000 -0.003 0.000 1.232 154 F CB -0.588 38.413 39.000 0.002 0.000 0.987 154 F HN 0.029 nan 8.300 nan 0.000 0.475 155 L N -0.121 120.969 121.223 -0.222 0.000 2.083 155 L HA -0.185 4.118 4.340 -0.061 0.000 0.209 155 L C 2.729 179.434 176.870 -0.274 0.000 1.083 155 L CA 1.123 55.787 54.840 -0.292 0.000 0.752 155 L CB -1.142 40.709 42.059 -0.347 0.000 0.899 155 L HN 0.274 nan 8.230 nan 0.000 0.433 156 A N -0.533 122.122 122.820 -0.276 0.000 2.014 156 A HA -0.093 4.191 4.320 -0.061 0.000 0.218 156 A C 1.842 179.236 177.584 -0.316 0.000 1.163 156 A CA 1.238 53.116 52.037 -0.266 0.000 0.652 156 A CB -0.206 18.639 19.000 -0.258 0.000 0.808 156 A HN 0.461 nan 8.150 nan 0.000 0.449 157 N N -2.618 115.845 118.700 -0.394 0.000 2.171 157 N HA 0.186 4.889 4.740 -0.061 0.000 0.212 157 N C -0.966 174.376 175.510 -0.280 0.000 1.184 157 N CA 0.101 52.935 53.050 -0.361 0.000 0.888 157 N CB 0.809 38.992 38.487 -0.507 0.000 1.038 157 N HN 0.406 nan 8.380 nan 0.000 0.517 158 F N 3.247 122.872 119.950 -0.541 0.000 2.710 158 F HA 0.359 4.870 4.527 -0.027 0.000 0.345 158 F C -2.381 173.136 175.800 -0.471 0.000 1.362 158 F CA -1.752 55.908 58.000 -0.566 0.000 1.175 158 F CB 1.403 39.832 39.000 -0.951 0.000 1.561 158 F HN -0.164 nan 8.300 nan 0.000 0.593 159 P HA 0.192 nan 4.420 nan 0.000 0.274 159 P C -0.093 177.219 177.300 0.020 0.000 1.246 159 P CA -0.051 62.994 63.100 -0.092 0.000 0.795 159 P CB 1.299 32.928 31.700 -0.120 0.000 1.006 160 S N 0.000 115.741 115.700 0.068 0.000 2.498 160 S HA 0.000 4.433 4.470 -0.061 0.000 0.327 160 S CA 0.000 58.275 58.200 0.125 0.000 1.107 160 S CB 0.000 63.301 63.200 0.169 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517