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 1jnr_1_B DATA FIRST_RESID 2 DATA SEQUENCE PSFVNPEKCD GCKALERTAC EYICPNDLMT LDKEKMKAYN REPDMCWECY DATA SEQUENCE SCVKMCPQGA IDVRGYVDYS PLGGACVPMR GTSDIMWTVK YRNGKVLRFK DATA SEQUENCE FAIRTTPWGS IQPFEGFPEP TEEALKSELL AGEPEIIGTS EFPQVKKKA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.228 177.300 -0.121 0.000 1.155 2 P CA 0.000 62.929 63.100 -0.284 0.000 0.800 2 P CB 0.000 31.622 31.700 -0.130 0.000 0.726 3 S N 0.416 116.052 115.700 -0.106 0.000 2.603 3 S HA 0.798 5.268 4.470 0.000 0.000 0.268 3 S C -0.316 174.331 174.600 0.079 0.000 1.317 3 S CA -0.328 57.807 58.200 -0.109 0.000 1.012 3 S CB 0.274 63.378 63.200 -0.159 0.000 0.926 3 S HN 0.584 nan 8.310 nan 0.000 0.539 4 F N -1.510 118.391 119.950 -0.083 0.000 2.665 4 F HA 0.698 5.225 4.527 0.000 0.000 0.308 4 F C -1.636 174.149 175.800 -0.024 0.000 1.112 4 F CA -1.452 56.527 58.000 -0.035 0.000 0.972 4 F CB 0.750 39.730 39.000 -0.033 0.000 1.295 4 F HN 0.429 nan 8.300 nan 0.000 0.440 5 V N 2.640 122.623 119.914 0.116 0.000 2.439 5 V HA 0.315 4.435 4.120 0.000 0.000 0.282 5 V C -0.349 175.817 176.094 0.120 0.000 1.039 5 V CA -0.663 61.648 62.300 0.018 0.000 0.913 5 V CB 1.356 33.212 31.823 0.055 0.000 0.983 5 V HN 0.794 nan 8.190 nan 0.000 0.460 6 N N 6.286 125.001 118.700 0.026 0.000 2.406 6 N HA 0.254 4.994 4.740 0.000 0.000 0.251 6 N C -1.776 173.769 175.510 0.059 0.000 1.069 6 N CA -2.018 51.084 53.050 0.087 0.000 0.947 6 N CB 1.749 40.257 38.487 0.035 0.000 1.111 6 N HN 0.237 nan 8.380 nan 0.000 0.497 7 P HA -0.129 nan 4.420 nan 0.000 0.216 7 P C 0.559 177.879 177.300 0.032 0.000 1.150 7 P CA 1.372 64.502 63.100 0.049 0.000 0.843 7 P CB 0.358 32.087 31.700 0.047 0.000 0.787 8 E N -0.476 119.743 120.200 0.032 0.000 2.204 8 E HA -0.154 4.196 4.350 0.000 0.000 0.194 8 E C 1.710 178.317 176.600 0.012 0.000 0.989 8 E CA 0.961 57.373 56.400 0.021 0.000 0.824 8 E CB -0.171 29.543 29.700 0.022 0.000 0.756 8 E HN 0.372 nan 8.360 nan 0.000 0.477 9 K N -0.173 120.233 120.400 0.009 0.000 2.308 9 K HA 0.085 4.405 4.320 0.000 0.000 0.197 9 K C 0.856 177.453 176.600 -0.006 0.000 1.049 9 K CA -0.107 56.178 56.287 -0.003 0.000 0.991 9 K CB 0.339 32.831 32.500 -0.013 0.000 0.836 9 K HN 0.045 nan 8.250 nan 0.000 0.500 10 C N 3.919 123.219 119.300 0.000 0.000 2.632 10 C HA 0.059 4.519 4.460 0.000 0.000 0.415 10 C C 0.594 175.587 174.990 0.005 0.000 1.332 10 C CA -0.247 58.772 59.018 0.001 0.000 1.874 10 C CB -0.277 27.471 27.740 0.013 0.000 2.596 10 C HN 0.518 nan 8.230 nan 0.000 0.590 11 D N 2.168 122.569 120.400 0.000 0.000 2.571 11 D HA 0.193 4.834 4.640 0.000 0.000 0.239 11 D C 1.210 177.512 176.300 0.003 0.000 1.267 11 D CA 0.372 54.373 54.000 0.001 0.000 0.823 11 D CB -0.520 40.277 40.800 -0.005 0.000 1.056 11 D HN 1.163 nan 8.370 nan 0.000 0.494 12 G N 0.277 109.082 108.800 0.008 0.000 2.233 12 G HA2 -0.384 3.576 3.960 0.000 0.000 0.270 12 G HA3 -0.384 3.576 3.960 0.000 0.000 0.270 12 G C 0.644 175.545 174.900 0.001 0.000 1.011 12 G CA -0.068 45.039 45.100 0.010 0.000 0.762 12 G HN 0.887 nan 8.290 nan 0.000 0.511 13 C N -1.036 118.261 119.300 -0.005 0.000 3.443 13 C HA -0.161 4.299 4.460 0.000 0.000 0.300 13 C C 2.041 177.024 174.990 -0.012 0.000 1.072 13 C CA 0.476 59.487 59.018 -0.012 0.000 2.449 13 C CB -1.649 26.083 27.740 -0.013 0.000 1.474 13 C HN 0.843 nan 8.230 nan 0.000 0.523 14 K N 1.411 121.803 120.400 -0.013 0.000 2.606 14 K HA -0.270 4.050 4.320 0.000 0.000 0.209 14 K C 1.629 178.221 176.600 -0.013 0.000 0.667 14 K CA 2.088 58.368 56.287 -0.012 0.000 0.844 14 K CB -0.757 31.735 32.500 -0.015 0.000 0.260 14 K HN 1.158 nan 8.250 nan 0.000 1.063 15 A N 1.552 124.362 122.820 -0.016 0.000 2.387 15 A HA 0.161 4.481 4.320 0.000 0.000 0.234 15 A C 0.826 178.396 177.584 -0.023 0.000 1.253 15 A CA -0.316 51.711 52.037 -0.017 0.000 0.894 15 A CB -0.277 18.714 19.000 -0.016 0.000 0.963 15 A HN 0.361 nan 8.150 nan 0.000 0.508 16 L N -1.939 119.267 121.223 -0.028 0.000 2.473 16 L HA 0.231 4.571 4.340 0.000 0.000 0.265 16 L C 0.647 177.493 176.870 -0.040 0.000 1.243 16 L CA 0.365 55.182 54.840 -0.038 0.000 0.822 16 L CB -0.645 41.387 42.059 -0.045 0.000 1.101 16 L HN 0.359 nan 8.230 nan 0.000 0.507 17 E N -0.044 120.125 120.200 -0.053 0.000 2.216 17 E HA 0.028 4.378 4.350 0.000 0.000 0.192 17 E C -0.053 176.511 176.600 -0.059 0.000 0.988 17 E CA 0.741 57.108 56.400 -0.054 0.000 0.834 17 E CB 0.255 29.916 29.700 -0.065 0.000 0.772 17 E HN 0.555 nan 8.360 nan 0.000 0.479 18 R N -0.311 120.146 120.500 -0.073 0.000 2.774 18 R HA 0.336 4.676 4.340 0.000 0.000 0.272 18 R C -1.030 175.247 176.300 -0.038 0.000 1.000 18 R CA -0.614 55.447 56.100 -0.066 0.000 0.906 18 R CB 1.663 31.883 30.300 -0.133 0.000 1.227 18 R HN -0.190 nan 8.270 nan 0.000 0.468 19 T N 1.720 116.273 114.554 -0.002 0.000 2.723 19 T HA 0.162 4.512 4.350 0.000 0.000 0.297 19 T C 1.337 176.071 174.700 0.057 0.000 0.925 19 T CA -0.036 62.073 62.100 0.014 0.000 1.030 19 T CB 1.328 70.204 68.868 0.013 0.000 0.905 19 T HN 0.719 nan 8.240 nan 0.000 0.502 20 A N 3.068 125.914 122.820 0.044 0.000 1.859 20 A HA -0.192 4.128 4.320 0.000 0.000 0.217 20 A C 2.631 180.284 177.584 0.116 0.000 1.198 20 A CA 2.185 54.281 52.037 0.099 0.000 0.629 20 A CB -1.358 17.665 19.000 0.038 0.000 0.830 20 A HN 1.065 nan 8.150 nan 0.000 0.446 21 C N -0.921 118.401 119.300 0.036 0.000 2.429 21 C HA -0.063 4.397 4.460 0.000 0.000 0.277 21 C C 2.503 177.486 174.990 -0.012 0.000 1.262 21 C CA 1.322 60.339 59.018 -0.002 0.000 1.733 21 C CB -1.511 26.209 27.740 -0.034 0.000 2.010 21 C HN 0.723 nan 8.230 nan 0.000 0.483 22 E N 0.043 120.243 120.200 0.000 0.000 2.110 22 E HA -0.266 4.084 4.350 0.000 0.000 0.193 22 E C 2.047 178.658 176.600 0.018 0.000 0.988 22 E CA 1.515 57.907 56.400 -0.013 0.000 0.804 22 E CB -0.458 29.237 29.700 -0.009 0.000 0.745 22 E HN 0.849 nan 8.360 nan 0.000 0.458 23 Y N 0.403 120.681 120.300 -0.036 0.000 2.242 23 Y HA -0.131 4.419 4.550 0.000 0.000 0.291 23 Y C 1.946 177.834 175.900 -0.020 0.000 1.137 23 Y CA 1.331 59.415 58.100 -0.027 0.000 1.181 23 Y CB -0.161 38.283 38.460 -0.027 0.000 0.989 23 Y HN 0.103 nan 8.280 nan 0.000 0.527 24 I N -0.031 120.308 120.570 -0.386 0.000 2.703 24 I HA -0.002 4.168 4.170 0.000 0.000 0.259 24 I C 0.788 176.759 176.117 -0.243 0.000 1.151 24 I CA 0.096 61.123 61.300 -0.455 0.000 1.470 24 I CB -0.427 37.469 38.000 -0.173 0.000 1.112 24 I HN 0.328 nan 8.210 nan 0.000 0.437 25 C N 4.075 123.289 119.300 -0.143 0.000 2.531 25 C HA 0.020 4.480 4.460 0.000 0.000 0.401 25 C C -0.569 174.369 174.990 -0.086 0.000 1.473 25 C CA -0.939 58.029 59.018 -0.083 0.000 1.472 25 C CB -0.428 27.275 27.740 -0.062 0.000 2.429 25 C HN 0.336 nan 8.230 nan 0.000 0.620 26 P HA -0.026 nan 4.420 nan 0.000 0.225 26 P C 0.762 178.021 177.300 -0.068 0.000 1.148 26 P CA 1.191 64.251 63.100 -0.066 0.000 0.779 26 P CB 0.027 31.699 31.700 -0.046 0.000 0.780 27 N N -0.815 117.857 118.700 -0.046 0.000 2.235 27 N HA 0.035 4.775 4.740 0.000 0.000 0.231 27 N C -0.428 175.061 175.510 -0.035 0.000 1.177 27 N CA -0.025 52.999 53.050 -0.042 0.000 0.874 27 N CB -0.562 37.913 38.487 -0.020 0.000 1.097 27 N HN -0.190 nan 8.380 nan 0.000 0.518 28 D N -0.128 120.245 120.400 -0.046 0.000 2.723 28 D HA -0.189 4.451 4.640 0.000 0.000 0.236 28 D C 0.416 176.687 176.300 -0.049 0.000 1.138 28 D CA 0.551 54.522 54.000 -0.049 0.000 0.676 28 D CB -1.031 39.745 40.800 -0.040 0.000 1.069 28 D HN 0.366 nan 8.370 nan 0.000 0.430 29 L N -0.957 120.236 121.223 -0.049 0.000 2.357 29 L HA 0.169 4.509 4.340 0.000 0.000 0.211 29 L C 1.222 178.023 176.870 -0.115 0.000 1.075 29 L CA 0.057 54.865 54.840 -0.054 0.000 0.830 29 L CB -0.243 41.806 42.059 -0.017 0.000 0.996 29 L HN 0.159 nan 8.230 nan 0.000 0.467 30 M N 0.605 120.135 119.600 -0.116 0.000 2.185 30 M HA 0.283 4.763 4.480 0.000 0.000 0.357 30 M C 0.044 176.219 176.300 -0.208 0.000 1.260 30 M CA 0.753 55.953 55.300 -0.165 0.000 1.124 30 M CB 0.520 33.057 32.600 -0.104 0.000 1.600 30 M HN -0.078 nan 8.290 nan 0.000 0.467 31 T N 2.937 117.278 114.554 -0.354 0.000 2.792 31 T HA 0.707 5.057 4.350 0.000 0.000 0.303 31 T C -1.368 173.145 174.700 -0.313 0.000 1.310 31 T CA -0.679 61.232 62.100 -0.315 0.000 1.007 31 T CB 1.422 70.088 68.868 -0.335 0.000 1.335 31 T HN 0.588 nan 8.240 nan 0.000 0.504 32 L N 2.212 123.364 121.223 -0.118 0.000 2.322 32 L HA 0.498 4.838 4.340 0.000 0.000 0.279 32 L C -0.409 176.548 176.870 0.146 0.000 1.036 32 L CA -0.707 54.141 54.840 0.014 0.000 0.807 32 L CB 1.438 43.510 42.059 0.020 0.000 1.226 32 L HN 0.652 nan 8.230 nan 0.000 0.433 33 D N 2.169 122.711 120.400 0.238 0.000 2.499 33 D HA 0.120 4.760 4.640 0.000 0.000 0.225 33 D C 0.783 177.148 176.300 0.109 0.000 1.124 33 D CA -0.363 53.774 54.000 0.228 0.000 0.938 33 D CB 0.914 41.828 40.800 0.189 0.000 1.014 33 D HN 0.276 nan 8.370 nan 0.000 0.517 34 K N 1.603 122.053 120.400 0.083 0.000 2.242 34 K HA -0.250 4.070 4.320 0.000 0.000 0.206 34 K C 1.516 178.138 176.600 0.038 0.000 1.045 34 K CA 1.374 57.691 56.287 0.050 0.000 0.930 34 K CB 0.078 32.602 32.500 0.039 0.000 0.726 34 K HN 0.298 nan 8.250 nan 0.000 0.462 35 E N 1.320 121.542 120.200 0.037 0.000 2.016 35 E HA -0.103 4.247 4.350 0.000 0.000 0.190 35 E C 1.313 177.926 176.600 0.021 0.000 0.985 35 E CA 1.608 58.021 56.400 0.022 0.000 0.802 35 E CB 0.083 29.791 29.700 0.012 0.000 0.762 35 E HN 0.261 nan 8.360 nan 0.000 0.448 36 K N -0.618 119.798 120.400 0.026 0.000 2.296 36 K HA 0.076 4.396 4.320 0.000 0.000 0.200 36 K C 0.077 176.696 176.600 0.032 0.000 1.048 36 K CA 0.620 56.922 56.287 0.025 0.000 0.966 36 K CB 0.199 32.715 32.500 0.027 0.000 0.754 36 K HN 0.101 nan 8.250 nan 0.000 0.466 37 M N 0.786 120.411 119.600 0.042 0.000 2.620 37 M HA -0.183 4.297 4.480 0.000 0.000 0.208 37 M C -1.165 175.161 176.300 0.043 0.000 0.468 37 M CA 1.253 56.576 55.300 0.037 0.000 0.603 37 M CB -1.786 30.828 32.600 0.023 0.000 2.246 37 M HN 0.084 nan 8.290 nan 0.000 0.753 38 K N -0.737 119.703 120.400 0.067 0.000 2.469 38 K HA 0.829 5.149 4.320 0.000 0.000 0.254 38 K C -0.008 176.669 176.600 0.127 0.000 0.939 38 K CA -0.242 56.090 56.287 0.076 0.000 0.812 38 K CB 2.274 34.816 32.500 0.070 0.000 1.301 38 K HN 0.232 nan 8.250 nan 0.000 0.433 39 A N 1.722 124.599 122.820 0.096 0.000 2.287 39 A HA 0.684 5.004 4.320 0.000 0.000 0.273 39 A C -1.058 176.640 177.584 0.189 0.000 1.091 39 A CA -0.079 52.007 52.037 0.082 0.000 0.817 39 A CB 0.097 19.094 19.000 -0.004 0.000 1.069 39 A HN 0.749 nan 8.150 nan 0.000 0.492 40 Y N -0.958 119.351 120.300 0.014 0.000 2.641 40 Y HA 0.539 5.089 4.550 0.000 0.000 0.333 40 Y C -0.873 175.039 175.900 0.020 0.000 1.174 40 Y CA -1.465 56.650 58.100 0.024 0.000 1.057 40 Y CB 0.982 39.458 38.460 0.027 0.000 1.322 40 Y HN 0.531 nan 8.280 nan 0.000 0.457 41 N N 2.389 121.170 118.700 0.136 0.000 2.408 41 N HA 0.144 4.884 4.740 0.000 0.000 0.257 41 N C 0.679 176.284 175.510 0.157 0.000 1.064 41 N CA -0.361 52.716 53.050 0.045 0.000 0.952 41 N CB 1.030 39.561 38.487 0.073 0.000 1.093 41 N HN 0.977 nan 8.380 nan 0.000 0.490 42 R N 2.372 122.881 120.500 0.015 0.000 2.276 42 R HA 0.061 4.401 4.340 0.000 0.000 0.203 42 R C -0.046 176.333 176.300 0.130 0.000 1.017 42 R CA 0.806 57.004 56.100 0.162 0.000 1.010 42 R CB 0.239 30.558 30.300 0.031 0.000 0.900 42 R HN 0.550 nan 8.270 nan 0.000 0.469 43 E N 0.965 121.215 120.200 0.084 0.000 3.079 43 E HA 0.152 4.502 4.350 0.000 0.000 0.329 43 E C -2.175 174.470 176.600 0.075 0.000 1.166 43 E CA -1.488 54.956 56.400 0.074 0.000 0.876 43 E CB 1.325 31.058 29.700 0.055 0.000 1.479 43 E HN -0.025 nan 8.360 nan 0.000 0.384 44 P HA -0.183 nan 4.420 nan 0.000 0.218 44 P C 0.743 178.117 177.300 0.123 0.000 1.146 44 P CA 1.247 64.397 63.100 0.083 0.000 0.813 44 P CB 0.172 31.911 31.700 0.065 0.000 0.778 45 D N -2.020 118.449 120.400 0.116 0.000 2.352 45 D HA -0.059 4.581 4.640 0.000 0.000 0.232 45 D C 1.311 177.698 176.300 0.145 0.000 1.055 45 D CA 0.468 54.553 54.000 0.142 0.000 0.891 45 D CB -0.561 40.296 40.800 0.094 0.000 0.897 45 D HN 0.105 nan 8.370 nan 0.000 0.529 46 M N 0.200 119.881 119.600 0.134 0.000 2.346 46 M HA 0.154 4.634 4.480 0.000 0.000 0.280 46 M C -0.184 176.213 176.300 0.163 0.000 1.075 46 M CA -0.473 54.899 55.300 0.121 0.000 0.989 46 M CB 0.129 32.770 32.600 0.069 0.000 1.447 46 M HN 0.138 nan 8.290 nan 0.000 0.511 47 C N 0.935 120.362 119.300 0.213 0.000 2.499 47 C HA 0.163 4.623 4.460 0.000 0.000 0.386 47 C C 1.117 176.354 174.990 0.412 0.000 1.293 47 C CA -0.292 58.863 59.018 0.228 0.000 1.884 47 C CB -0.196 27.614 27.740 0.116 0.000 2.509 47 C HN 0.753 nan 8.230 nan 0.000 0.566 48 W N 2.989 124.384 121.300 0.158 0.000 3.256 48 W HA 0.226 4.886 4.660 0.000 0.000 0.269 48 W C 1.246 177.911 176.519 0.244 0.000 1.310 48 W CA 0.330 57.799 57.345 0.207 0.000 1.673 48 W CB -0.425 29.111 29.460 0.127 0.000 1.115 48 W HN 0.891 nan 8.180 nan 0.000 0.686 49 E N -0.892 119.459 120.200 0.251 0.000 2.320 49 E HA -0.311 4.039 4.350 0.000 0.000 0.234 49 E C 1.310 178.053 176.600 0.237 0.000 1.183 49 E CA 0.624 57.083 56.400 0.099 0.000 0.713 49 E CB -1.727 28.004 29.700 0.051 0.000 1.226 49 E HN 0.495 nan 8.360 nan 0.000 0.382 50 C N -2.059 117.411 119.300 0.284 0.000 2.539 50 C HA 0.075 4.536 4.460 0.000 0.000 0.268 50 C C 1.272 176.521 174.990 0.432 0.000 1.395 50 C CA 0.379 59.602 59.018 0.342 0.000 1.757 50 C CB -0.786 27.225 27.740 0.451 0.000 1.851 50 C HN 0.699 nan 8.230 nan 0.000 0.545 51 Y N 0.777 121.150 120.300 0.121 0.000 4.798 51 Y HA -0.291 4.259 4.550 0.000 0.000 0.237 51 Y C 1.901 177.850 175.900 0.081 0.000 1.017 51 Y CA 0.811 58.979 58.100 0.113 0.000 2.010 51 Y CB -2.466 36.121 38.460 0.211 0.000 1.582 51 Y HN 0.464 nan 8.280 nan 0.000 0.621 52 S N -0.572 115.237 115.700 0.181 0.000 2.356 52 S HA -0.278 4.192 4.470 0.000 0.000 0.223 52 S C 2.169 176.795 174.600 0.044 0.000 1.032 52 S CA 1.496 59.761 58.200 0.108 0.000 1.005 52 S CB -0.659 62.588 63.200 0.079 0.000 0.867 52 S HN 0.793 nan 8.310 nan 0.000 0.449 53 C N 1.066 120.370 119.300 0.007 0.000 2.429 53 C HA 0.021 4.481 4.460 0.000 0.000 0.277 53 C C 2.403 177.368 174.990 -0.043 0.000 1.262 53 C CA 0.277 59.277 59.018 -0.029 0.000 1.733 53 C CB -1.599 26.105 27.740 -0.058 0.000 2.010 53 C HN 0.323 nan 8.230 nan 0.000 0.483 54 V N 2.137 122.019 119.914 -0.053 0.000 2.287 54 V HA -0.256 3.864 4.120 0.000 0.000 0.248 54 V C 2.900 178.976 176.094 -0.030 0.000 1.053 54 V CA 2.617 64.882 62.300 -0.058 0.000 1.027 54 V CB -0.776 31.034 31.823 -0.021 0.000 0.646 54 V HN 0.611 nan 8.190 nan 0.000 0.447 55 K N -0.632 119.772 120.400 0.006 0.000 2.097 55 K HA -0.095 4.225 4.320 0.000 0.000 0.206 55 K C 1.868 178.437 176.600 -0.052 0.000 1.049 55 K CA 1.226 57.490 56.287 -0.038 0.000 0.933 55 K CB -0.204 32.290 32.500 -0.009 0.000 0.717 55 K HN 0.308 nan 8.250 nan 0.000 0.442 56 M N 0.139 119.721 119.600 -0.029 0.000 2.556 56 M HA 0.022 4.502 4.480 0.000 0.000 0.245 56 M C 0.641 176.922 176.300 -0.030 0.000 1.128 56 M CA -0.089 55.196 55.300 -0.026 0.000 1.069 56 M CB -0.857 31.753 32.600 0.017 0.000 1.469 56 M HN 0.070 nan 8.290 nan 0.000 0.494 57 C N 5.795 125.071 119.300 -0.041 0.000 2.619 57 C HA 0.200 4.660 4.460 0.000 0.000 0.389 57 C C -0.234 174.725 174.990 -0.052 0.000 1.314 57 C CA -1.222 57.769 59.018 -0.045 0.000 1.678 57 C CB -0.027 27.678 27.740 -0.058 0.000 2.398 57 C HN 0.350 nan 8.230 nan 0.000 0.582 58 P HA -0.127 nan 4.420 nan 0.000 0.225 58 P C 0.821 178.093 177.300 -0.047 0.000 1.148 58 P CA 1.512 64.582 63.100 -0.050 0.000 0.779 58 P CB 0.135 31.807 31.700 -0.046 0.000 0.780 59 Q N -1.215 118.559 119.800 -0.043 0.000 2.282 59 Q HA 0.194 4.535 4.340 0.000 0.000 0.206 59 Q C 1.372 177.345 176.000 -0.046 0.000 0.878 59 Q CA 0.600 56.379 55.803 -0.039 0.000 0.944 59 Q CB -0.253 28.467 28.738 -0.031 0.000 1.100 59 Q HN 0.318 nan 8.270 nan 0.000 0.509 60 G N 1.454 110.220 108.800 -0.057 0.000 2.305 60 G HA2 -0.315 3.645 3.960 0.000 0.000 0.287 60 G HA3 -0.315 3.645 3.960 0.000 0.000 0.287 60 G C 0.732 175.587 174.900 -0.074 0.000 1.036 60 G CA 0.522 45.581 45.100 -0.068 0.000 0.887 60 G HN 0.456 nan 8.290 nan 0.000 0.505 61 A N -0.935 121.839 122.820 -0.076 0.000 2.275 61 A HA 0.648 4.968 4.320 0.000 0.000 0.212 61 A C 0.996 178.493 177.584 -0.146 0.000 1.201 61 A CA 0.422 52.410 52.037 -0.082 0.000 0.843 61 A CB 0.212 19.183 19.000 -0.049 0.000 0.873 61 A HN 0.674 nan 8.150 nan 0.000 0.492 62 I N -0.019 120.442 120.570 -0.180 0.000 2.404 62 I HA 0.401 4.571 4.170 0.000 0.000 0.293 62 I C -0.699 175.192 176.117 -0.376 0.000 0.992 62 I CA -0.684 60.443 61.300 -0.288 0.000 1.149 62 I CB 1.792 39.669 38.000 -0.205 0.000 1.315 62 I HN 0.037 nan 8.210 nan 0.000 0.446 63 D N 4.119 124.106 120.400 -0.688 0.000 2.614 63 D HA 0.639 5.279 4.640 0.000 0.000 0.264 63 D C -1.457 174.475 176.300 -0.613 0.000 1.092 63 D CA -0.380 53.259 54.000 -0.602 0.000 1.071 63 D CB 2.679 43.106 40.800 -0.622 0.000 1.443 63 D HN 0.115 nan 8.370 nan 0.000 0.528 64 V N 1.597 121.343 119.914 -0.281 0.000 2.531 64 V HA 0.492 4.612 4.120 0.000 0.000 0.301 64 V C -0.314 175.858 176.094 0.129 0.000 1.034 64 V CA -0.828 61.374 62.300 -0.164 0.000 0.865 64 V CB 1.798 33.333 31.823 -0.482 0.000 0.995 64 V HN 0.421 nan 8.190 nan 0.000 0.424 65 R N 3.143 123.760 120.500 0.196 0.000 2.288 65 R HA 0.457 4.797 4.340 0.000 0.000 0.326 65 R C 0.331 176.591 176.300 -0.067 0.000 0.959 65 R CA -0.246 55.920 56.100 0.110 0.000 0.834 65 R CB 1.291 31.604 30.300 0.021 0.000 1.157 65 R HN 0.929 nan 8.270 nan 0.000 0.470 66 G N 3.707 112.469 108.800 -0.062 0.000 2.349 66 G HA2 -0.152 3.808 3.960 0.000 0.000 0.232 66 G HA3 -0.152 3.808 3.960 0.000 0.000 0.232 66 G C -0.383 174.378 174.900 -0.232 0.000 1.240 66 G CA -0.009 45.005 45.100 -0.144 0.000 0.870 66 G HN 0.569 nan 8.290 nan 0.000 0.528 67 Y N 0.746 120.875 120.300 -0.284 0.000 2.895 67 Y HA -0.016 4.534 4.550 0.000 0.000 0.334 67 Y C 1.991 177.657 175.900 -0.390 0.000 1.261 67 Y CA 0.408 58.298 58.100 -0.350 0.000 1.560 67 Y CB 0.308 38.479 38.460 -0.483 0.000 1.253 67 Y HN 0.442 nan 8.280 nan 0.000 0.582 68 V N -0.729 119.139 119.914 -0.076 0.000 2.720 68 V HA -0.248 3.872 4.120 0.000 0.000 0.256 68 V C 1.193 177.244 176.094 -0.071 0.000 1.082 68 V CA 2.013 64.268 62.300 -0.074 0.000 1.101 68 V CB -0.381 31.419 31.823 -0.038 0.000 0.693 68 V HN 0.756 nan 8.190 nan 0.000 0.479 69 D N 1.102 121.453 120.400 -0.082 0.000 2.133 69 D HA -0.190 4.450 4.640 0.000 0.000 0.195 69 D C 1.659 177.996 176.300 0.062 0.000 0.997 69 D CA 2.551 56.542 54.000 -0.014 0.000 0.840 69 D CB -0.328 40.481 40.800 0.014 0.000 0.947 69 D HN 0.942 nan 8.370 nan 0.000 0.452 70 Y N -2.661 117.672 120.300 0.055 0.000 2.610 70 Y HA 0.523 5.073 4.550 0.000 0.000 0.254 70 Y C -0.310 175.614 175.900 0.040 0.000 1.110 70 Y CA -0.816 57.306 58.100 0.036 0.000 1.238 70 Y CB -0.117 38.355 38.460 0.021 0.000 1.322 70 Y HN -0.310 nan 8.280 nan 0.000 0.547 71 S N 3.929 119.630 115.700 0.002 0.000 2.420 71 S HA 0.502 4.972 4.470 0.000 0.000 0.313 71 S C -2.519 172.097 174.600 0.028 0.000 1.079 71 S CA -0.962 57.267 58.200 0.048 0.000 1.104 71 S CB 0.924 64.089 63.200 -0.059 0.000 0.969 71 S HN 0.100 nan 8.310 nan 0.000 0.471 72 P HA 0.235 nan 4.420 nan 0.000 0.272 72 P C -0.361 176.947 177.300 0.014 0.000 1.230 72 P CA -0.524 62.592 63.100 0.027 0.000 0.788 72 P CB 0.465 32.184 31.700 0.032 0.000 0.949 73 L N 0.673 121.900 121.223 0.006 0.000 2.464 73 L HA 0.329 4.669 4.340 0.000 0.000 0.264 73 L C 1.725 178.605 176.870 0.017 0.000 1.199 73 L CA 0.934 55.776 54.840 0.002 0.000 0.818 73 L CB -0.329 41.726 42.059 -0.007 0.000 1.102 73 L HN 0.809 nan 8.230 nan 0.000 0.473 74 G N 0.846 109.661 108.800 0.025 0.000 2.278 74 G HA2 -0.177 3.783 3.960 0.000 0.000 0.210 74 G HA3 -0.177 3.783 3.960 0.000 0.000 0.210 74 G C 0.422 175.356 174.900 0.056 0.000 1.000 74 G CA -0.310 44.815 45.100 0.042 0.000 0.635 74 G HN 1.023 nan 8.290 nan 0.000 0.495 75 G N 0.108 108.934 108.800 0.043 0.000 2.448 75 G HA2 0.832 4.792 3.960 0.000 0.000 0.285 75 G HA3 0.832 4.792 3.960 0.000 0.000 0.285 75 G C -0.142 174.811 174.900 0.089 0.000 1.176 75 G CA 0.536 45.661 45.100 0.042 0.000 0.852 75 G HN 1.707 nan 8.290 nan 0.000 0.530 76 A N -0.248 122.642 122.820 0.117 0.000 2.589 76 A HA 0.584 4.904 4.320 0.000 0.000 0.296 76 A C -1.100 176.607 177.584 0.205 0.000 1.062 76 A CA -0.512 51.627 52.037 0.169 0.000 0.686 76 A CB 1.159 20.258 19.000 0.164 0.000 1.282 76 A HN 1.036 nan 8.150 nan 0.000 0.404 77 C N 1.782 121.252 119.300 0.283 0.000 2.346 77 C HA 0.670 5.130 4.460 0.000 0.000 0.326 77 C C -0.310 174.962 174.990 0.469 0.000 1.224 77 C CA -0.526 58.698 59.018 0.343 0.000 1.408 77 C CB 0.562 28.412 27.740 0.184 0.000 2.089 77 C HN 0.645 nan 8.230 nan 0.000 0.456 78 V N 6.717 126.865 119.914 0.390 0.000 2.378 78 V HA 0.515 4.635 4.120 0.000 0.000 0.288 78 V C -2.122 173.955 176.094 -0.027 0.000 1.016 78 V CA -1.144 61.276 62.300 0.200 0.000 0.840 78 V CB 1.780 33.668 31.823 0.108 0.000 0.994 78 V HN 0.709 nan 8.190 nan 0.000 0.431 79 P HA 0.558 nan 4.420 nan 0.000 0.290 79 P C -1.137 175.878 177.300 -0.475 0.000 1.283 79 P CA -0.852 61.678 63.100 -0.951 0.000 0.869 79 P CB 1.924 32.719 31.700 -1.507 0.000 1.100 80 M N 2.080 121.414 119.600 -0.443 0.000 1.980 80 M HA 0.310 4.790 4.480 0.000 0.000 0.282 80 M C 0.085 176.243 176.300 -0.238 0.000 0.878 80 M CA -0.373 54.776 55.300 -0.252 0.000 0.900 80 M CB 1.850 34.348 32.600 -0.170 0.000 1.577 80 M HN 0.272 nan 8.290 nan 0.000 0.396 81 R N 1.085 121.456 120.500 -0.215 0.000 2.265 81 R HA 0.588 4.928 4.340 0.000 0.000 0.314 81 R C 0.312 176.552 176.300 -0.099 0.000 1.053 81 R CA 0.121 56.133 56.100 -0.148 0.000 0.931 81 R CB 0.959 31.178 30.300 -0.135 0.000 1.024 81 R HN 0.768 nan 8.270 nan 0.000 0.457 82 G N 0.562 109.333 108.800 -0.049 0.000 3.134 82 G HA2 0.075 4.035 3.960 0.000 0.000 0.158 82 G HA3 0.075 4.035 3.960 0.000 0.000 0.158 82 G C 0.537 175.442 174.900 0.009 0.000 1.334 82 G CA 0.359 45.444 45.100 -0.026 0.000 1.001 82 G HN 0.637 nan 8.290 nan 0.000 0.600 83 T N -3.098 111.510 114.554 0.090 0.000 3.038 83 T HA 0.077 4.427 4.350 0.000 0.000 0.244 83 T C 2.138 177.081 174.700 0.406 0.000 1.016 83 T CA 1.476 63.726 62.100 0.250 0.000 1.098 83 T CB -0.098 68.903 68.868 0.222 0.000 0.954 83 T HN 0.649 nan 8.240 nan 0.000 0.469 84 S N 1.217 117.048 115.700 0.218 0.000 2.526 84 S HA 0.318 4.788 4.470 0.000 0.000 0.220 84 S C -0.117 174.572 174.600 0.148 0.000 1.017 84 S CA -0.089 58.212 58.200 0.169 0.000 0.930 84 S CB -0.136 63.126 63.200 0.103 0.000 0.856 84 S HN 0.765 nan 8.310 nan 0.000 0.497 85 D N -0.170 120.311 120.400 0.135 0.000 2.626 85 D HA 0.623 5.263 4.640 0.000 0.000 0.278 85 D C -1.226 175.127 176.300 0.088 0.000 1.211 85 D CA -0.756 53.318 54.000 0.122 0.000 0.903 85 D CB 0.988 41.841 40.800 0.088 0.000 1.408 85 D HN 0.204 nan 8.370 nan 0.000 0.454 86 I N -0.469 120.151 120.570 0.083 0.000 2.619 86 I HA 0.463 4.633 4.170 0.000 0.000 0.292 86 I C -1.482 174.579 176.117 -0.092 0.000 1.100 86 I CA -1.001 60.289 61.300 -0.016 0.000 1.043 86 I CB 1.512 39.535 38.000 0.040 0.000 1.239 86 I HN 0.398 nan 8.210 nan 0.000 0.420 87 M N 6.189 125.668 119.600 -0.202 0.000 2.472 87 M HA 0.414 4.894 4.480 0.000 0.000 0.331 87 M C -1.747 174.399 176.300 -0.257 0.000 1.170 87 M CA -0.265 54.930 55.300 -0.174 0.000 1.009 87 M CB 1.792 34.318 32.600 -0.122 0.000 1.672 87 M HN 0.460 nan 8.290 nan 0.000 0.453 88 W N 0.110 121.362 121.300 -0.080 0.000 2.915 88 W HA 0.526 5.186 4.660 0.000 0.000 0.337 88 W C -0.866 175.672 176.519 0.031 0.000 1.102 88 W CA -0.374 56.979 57.345 0.014 0.000 1.224 88 W CB 2.246 31.764 29.460 0.097 0.000 1.416 88 W HN 0.352 nan 8.180 nan 0.000 0.503 89 T N 2.462 117.210 114.554 0.323 0.000 2.840 89 T HA 0.496 4.846 4.350 0.000 0.000 0.287 89 T C -1.110 173.750 174.700 0.267 0.000 0.991 89 T CA -0.563 61.654 62.100 0.195 0.000 0.964 89 T CB 1.108 70.038 68.868 0.102 0.000 0.954 89 T HN 0.095 nan 8.240 nan 0.000 0.438 90 V N 4.290 124.354 119.914 0.249 0.000 2.357 90 V HA 0.488 4.608 4.120 0.000 0.000 0.284 90 V C 0.093 176.349 176.094 0.269 0.000 1.018 90 V CA -0.818 61.651 62.300 0.282 0.000 0.841 90 V CB 1.450 33.489 31.823 0.360 0.000 0.991 90 V HN 0.695 nan 8.190 nan 0.000 0.437 91 K N 4.180 124.727 120.400 0.245 0.000 2.307 91 K HA 0.504 4.824 4.320 0.000 0.000 0.263 91 K C -1.239 175.537 176.600 0.293 0.000 0.973 91 K CA -0.604 55.828 56.287 0.241 0.000 0.846 91 K CB 0.962 33.556 32.500 0.156 0.000 1.100 91 K HN 0.505 nan 8.250 nan 0.000 0.438 92 Y N 2.220 122.556 120.300 0.061 0.000 2.300 92 Y HA 0.109 4.659 4.550 0.000 0.000 0.328 92 Y C 1.743 177.673 175.900 0.050 0.000 1.270 92 Y CA -0.520 57.613 58.100 0.056 0.000 1.352 92 Y CB 0.938 39.426 38.460 0.047 0.000 1.286 92 Y HN 0.637 nan 8.280 nan 0.000 0.536 93 R N 1.585 122.167 120.500 0.137 0.000 2.127 93 R HA -0.199 4.141 4.340 0.000 0.000 0.238 93 R C 0.993 177.361 176.300 0.113 0.000 1.134 93 R CA 2.027 58.183 56.100 0.094 0.000 0.975 93 R CB -0.392 29.941 30.300 0.055 0.000 0.865 93 R HN 0.946 nan 8.270 nan 0.000 0.447 94 N N -1.436 117.359 118.700 0.158 0.000 2.449 94 N HA 0.030 4.770 4.740 0.000 0.000 0.191 94 N C 0.787 176.354 175.510 0.094 0.000 1.161 94 N CA 0.472 53.592 53.050 0.117 0.000 0.863 94 N CB 0.636 39.194 38.487 0.119 0.000 0.980 94 N HN 0.369 nan 8.380 nan 0.000 0.458 95 G N 1.160 110.027 108.800 0.111 0.000 2.234 95 G HA2 -0.329 3.631 3.960 0.000 0.000 0.235 95 G HA3 -0.329 3.631 3.960 0.000 0.000 0.235 95 G C -0.007 174.924 174.900 0.053 0.000 0.997 95 G CA -0.013 45.131 45.100 0.074 0.000 0.623 95 G HN 0.488 nan 8.290 nan 0.000 0.514 96 K N 0.827 121.249 120.400 0.037 0.000 2.489 96 K HA 0.392 4.712 4.320 0.000 0.000 0.278 96 K C -0.356 176.223 176.600 -0.036 0.000 1.000 96 K CA 0.263 56.498 56.287 -0.085 0.000 1.012 96 K CB 0.458 32.755 32.500 -0.337 0.000 0.903 96 K HN 0.141 nan 8.250 nan 0.000 0.485 97 V N 6.611 126.487 119.914 -0.063 0.000 2.483 97 V HA 0.368 4.488 4.120 0.000 0.000 0.297 97 V C -0.359 175.682 176.094 -0.087 0.000 1.027 97 V CA -0.846 61.441 62.300 -0.022 0.000 0.855 97 V CB 1.482 33.298 31.823 -0.010 0.000 0.995 97 V HN 0.662 nan 8.190 nan 0.000 0.424 98 L N 5.402 126.584 121.223 -0.069 0.000 2.346 98 L HA 0.721 5.061 4.340 0.000 0.000 0.274 98 L C -0.146 176.529 176.870 -0.324 0.000 1.007 98 L CA -0.736 53.964 54.840 -0.233 0.000 0.818 98 L CB 2.104 44.088 42.059 -0.125 0.000 1.284 98 L HN 0.508 nan 8.230 nan 0.000 0.424 99 R N 2.486 122.630 120.500 -0.593 0.000 2.561 99 R HA 0.715 5.055 4.340 0.000 0.000 0.297 99 R C -1.576 174.284 176.300 -0.734 0.000 0.969 99 R CA -0.543 55.287 56.100 -0.449 0.000 0.879 99 R CB 2.139 32.300 30.300 -0.231 0.000 1.178 99 R HN 0.345 nan 8.270 nan 0.000 0.445 100 F N 0.646 120.556 119.950 -0.067 0.000 2.620 100 F HA 0.549 5.076 4.527 0.000 0.000 0.320 100 F C -0.145 175.399 175.800 -0.428 0.000 1.069 100 F CA -1.005 56.847 58.000 -0.247 0.000 0.953 100 F CB 2.303 41.105 39.000 -0.329 0.000 1.322 100 F HN 0.137 nan 8.300 nan 0.000 0.479 101 K N 1.795 121.950 120.400 -0.408 0.000 2.588 101 K HA 0.582 4.902 4.320 0.000 0.000 0.250 101 K C -2.189 174.217 176.600 -0.323 0.000 0.972 101 K CA -0.358 55.719 56.287 -0.350 0.000 0.821 101 K CB 1.389 33.826 32.500 -0.106 0.000 1.249 101 K HN 0.584 nan 8.250 nan 0.000 0.442 102 F N 1.716 121.780 119.950 0.191 0.000 2.563 102 F HA 0.622 5.149 4.527 0.000 0.000 0.316 102 F C 0.473 176.344 175.800 0.119 0.000 1.076 102 F CA -1.407 56.679 58.000 0.144 0.000 0.921 102 F CB 1.891 40.981 39.000 0.151 0.000 1.209 102 F HN 0.492 nan 8.300 nan 0.000 0.462 103 A N 1.765 124.759 122.820 0.289 0.000 2.386 103 A HA 0.522 4.842 4.320 0.000 0.000 0.248 103 A C 0.570 178.272 177.584 0.195 0.000 1.082 103 A CA -0.181 51.968 52.037 0.186 0.000 0.789 103 A CB 0.096 19.173 19.000 0.128 0.000 1.025 103 A HN 0.969 nan 8.150 nan 0.000 0.490 104 I N -2.691 117.982 120.570 0.171 0.000 4.774 104 I HA 0.495 4.665 4.170 0.000 0.000 0.330 104 I C 0.388 176.579 176.117 0.122 0.000 1.287 104 I CA -0.162 61.249 61.300 0.186 0.000 1.311 104 I CB 0.332 38.486 38.000 0.258 0.000 1.315 104 I HN 0.560 nan 8.210 nan 0.000 0.459 105 R N 0.982 121.523 120.500 0.069 0.000 2.604 105 R HA 0.298 4.638 4.340 0.000 0.000 0.261 105 R C -0.100 176.163 176.300 -0.061 0.000 1.080 105 R CA 0.442 56.499 56.100 -0.072 0.000 0.917 105 R CB 1.528 31.659 30.300 -0.281 0.000 1.252 105 R HN 0.181 nan 8.270 nan 0.000 0.456 106 T N -1.915 112.584 114.554 -0.092 0.000 3.069 106 T HA 0.141 4.491 4.350 0.000 0.000 0.252 106 T C 0.416 175.066 174.700 -0.084 0.000 1.053 106 T CA 0.575 62.639 62.100 -0.060 0.000 0.964 106 T CB 0.048 68.891 68.868 -0.043 0.000 1.005 106 T HN 0.607 nan 8.240 nan 0.000 0.532 107 T N -0.746 113.717 114.554 -0.152 0.000 2.901 107 T HA 0.685 5.035 4.350 0.000 0.000 0.293 107 T C -3.381 171.197 174.700 -0.204 0.000 1.084 107 T CA -2.184 59.825 62.100 -0.152 0.000 1.008 107 T CB 1.528 70.299 68.868 -0.162 0.000 1.170 107 T HN -0.199 nan 8.240 nan 0.000 0.509 108 P HA 0.205 nan 4.420 nan 0.000 0.268 108 P C -0.800 176.426 177.300 -0.123 0.000 1.205 108 P CA -0.354 62.709 63.100 -0.062 0.000 0.771 108 P CB 0.254 31.952 31.700 -0.003 0.000 0.858 109 W N 1.703 123.001 121.300 -0.003 0.000 2.181 109 W HA 0.355 5.015 4.660 0.000 0.000 0.335 109 W C 1.556 178.069 176.519 -0.010 0.000 1.310 109 W CA 1.611 58.954 57.345 -0.003 0.000 1.226 109 W CB -0.191 29.270 29.460 0.001 0.000 1.155 109 W HN 0.753 nan 8.180 nan 0.000 0.565 110 G N 0.991 109.896 108.800 0.176 0.000 2.143 110 G HA2 -0.366 3.594 3.960 0.000 0.000 0.248 110 G HA3 -0.366 3.594 3.960 0.000 0.000 0.248 110 G C 0.853 175.765 174.900 0.019 0.000 0.991 110 G CA 0.573 45.732 45.100 0.099 0.000 0.689 110 G HN 0.828 nan 8.290 nan 0.000 0.522 111 S N -0.970 114.713 115.700 -0.028 0.000 2.540 111 S HA 0.470 4.940 4.470 0.000 0.000 0.218 111 S C 0.955 175.505 174.600 -0.082 0.000 0.977 111 S CA -0.189 57.980 58.200 -0.052 0.000 0.918 111 S CB 0.251 63.415 63.200 -0.060 0.000 0.806 111 S HN 0.494 nan 8.310 nan 0.000 0.496 112 I N 2.466 122.977 120.570 -0.098 0.000 2.618 112 I HA 0.070 4.240 4.170 0.000 0.000 0.284 112 I C 0.251 176.280 176.117 -0.147 0.000 1.146 112 I CA 0.362 61.586 61.300 -0.128 0.000 1.425 112 I CB 0.560 38.480 38.000 -0.134 0.000 1.383 112 I HN 0.265 nan 8.210 nan 0.000 0.562 113 Q N 8.619 128.312 119.800 -0.178 0.000 2.506 113 Q HA 0.220 4.560 4.340 0.000 0.000 0.242 113 Q C -1.476 174.318 176.000 -0.343 0.000 1.060 113 Q CA -1.734 53.941 55.803 -0.213 0.000 0.826 113 Q CB 1.354 29.994 28.738 -0.162 0.000 1.169 113 Q HN 0.477 nan 8.270 nan 0.000 0.521 114 P HA -0.227 nan 4.420 nan 0.000 0.219 114 P C 0.176 176.897 177.300 -0.965 0.000 1.161 114 P CA 1.751 64.369 63.100 -0.803 0.000 0.909 114 P CB 0.105 31.089 31.700 -1.193 0.000 0.793 115 F N -0.727 118.976 119.950 -0.411 0.000 2.855 115 F HA 0.291 4.818 4.527 0.000 0.000 0.317 115 F C 0.929 176.221 175.800 -0.847 0.000 1.169 115 F CA -0.974 56.526 58.000 -0.833 0.000 1.299 115 F CB -0.190 38.668 39.000 -0.238 0.000 0.962 115 F HN -0.124 nan 8.300 nan 0.000 0.506 116 E N 1.330 121.212 120.200 -0.530 0.000 2.694 116 E HA 0.149 4.499 4.350 0.000 0.000 0.250 116 E C 1.417 177.893 176.600 -0.208 0.000 0.963 116 E CA 1.067 57.298 56.400 -0.281 0.000 0.949 116 E CB 0.305 29.880 29.700 -0.208 0.000 0.911 116 E HN 0.665 nan 8.360 nan 0.000 0.500 117 G N 4.074 112.864 108.800 -0.018 0.000 2.184 117 G HA2 -0.286 3.674 3.960 0.000 0.000 0.264 117 G HA3 -0.286 3.674 3.960 0.000 0.000 0.264 117 G C -0.021 175.065 174.900 0.310 0.000 0.975 117 G CA 0.184 45.356 45.100 0.121 0.000 0.642 117 G HN 0.473 nan 8.290 nan 0.000 0.536 118 F N 2.565 122.561 119.950 0.077 0.000 2.418 118 F HA 0.479 5.006 4.527 0.000 0.000 0.341 118 F C -0.483 175.335 175.800 0.030 0.000 1.120 118 F CA -2.789 55.248 58.000 0.062 0.000 1.232 118 F CB 0.042 39.100 39.000 0.095 0.000 1.175 118 F HN -0.008 nan 8.300 nan 0.000 0.569 119 P HA 0.141 nan 4.420 nan 0.000 0.276 119 P C -0.467 176.868 177.300 0.058 0.000 1.261 119 P CA -0.444 62.705 63.100 0.082 0.000 0.800 119 P CB 0.987 32.703 31.700 0.027 0.000 1.066 120 E N 1.244 121.460 120.200 0.025 0.000 2.383 120 E HA 0.188 4.538 4.350 0.000 0.000 0.264 120 E C -1.642 174.938 176.600 -0.033 0.000 1.050 120 E CA -1.208 55.190 56.400 -0.003 0.000 0.896 120 E CB -0.391 29.307 29.700 -0.004 0.000 0.982 120 E HN 0.433 nan 8.360 nan 0.000 0.424 121 P HA 0.118 nan 4.420 nan 0.000 0.274 121 P C -0.517 176.751 177.300 -0.054 0.000 1.231 121 P CA -0.252 62.805 63.100 -0.073 0.000 0.790 121 P CB 0.771 32.412 31.700 -0.098 0.000 0.951 122 T N -2.981 111.541 114.554 -0.054 0.000 2.903 122 T HA 0.283 4.633 4.350 0.000 0.000 0.299 122 T C 0.899 175.572 174.700 -0.045 0.000 1.093 122 T CA -0.745 61.329 62.100 -0.043 0.000 1.002 122 T CB 1.753 70.597 68.868 -0.039 0.000 1.127 122 T HN 0.346 nan 8.240 nan 0.000 0.488 123 E N 0.203 120.382 120.200 -0.036 0.000 2.118 123 E HA -0.191 4.159 4.350 0.000 0.000 0.195 123 E C 1.651 178.229 176.600 -0.038 0.000 0.992 123 E CA 1.332 57.711 56.400 -0.034 0.000 0.804 123 E CB 0.023 29.707 29.700 -0.027 0.000 0.741 123 E HN 0.800 nan 8.360 nan 0.000 0.458 124 E N 1.040 121.217 120.200 -0.038 0.000 2.051 124 E HA -0.150 4.200 4.350 0.000 0.000 0.192 124 E C 1.865 178.433 176.600 -0.054 0.000 0.991 124 E CA 1.454 57.829 56.400 -0.042 0.000 0.799 124 E CB -0.236 29.441 29.700 -0.038 0.000 0.748 124 E HN 0.214 nan 8.360 nan 0.000 0.449 125 A N 0.411 123.194 122.820 -0.062 0.000 1.972 125 A HA -0.113 4.207 4.320 0.000 0.000 0.219 125 A C 2.137 179.671 177.584 -0.083 0.000 1.169 125 A CA 1.337 53.326 52.037 -0.081 0.000 0.635 125 A CB -0.732 18.217 19.000 -0.085 0.000 0.810 125 A HN 0.394 nan 8.150 nan 0.000 0.446 126 L N -0.375 120.808 121.223 -0.067 0.000 2.261 126 L HA -0.100 4.240 4.340 0.000 0.000 0.216 126 L C 1.780 178.616 176.870 -0.058 0.000 1.114 126 L CA 1.939 56.742 54.840 -0.061 0.000 0.777 126 L CB -0.357 41.673 42.059 -0.048 0.000 0.910 126 L HN 0.332 nan 8.230 nan 0.000 0.440 127 K N -0.811 119.554 120.400 -0.058 0.000 2.444 127 K HA 0.115 4.435 4.320 0.000 0.000 0.193 127 K C 0.951 177.510 176.600 -0.068 0.000 1.024 127 K CA 0.454 56.709 56.287 -0.053 0.000 1.077 127 K CB 0.077 32.551 32.500 -0.043 0.000 0.833 127 K HN 0.513 nan 8.250 nan 0.000 0.517 128 S N 0.133 115.776 115.700 -0.094 0.000 2.713 128 S HA 0.190 4.660 4.470 0.000 0.000 0.277 128 S C 0.818 175.325 174.600 -0.154 0.000 1.168 128 S CA -0.731 57.389 58.200 -0.133 0.000 0.994 128 S CB 1.161 64.257 63.200 -0.174 0.000 1.054 128 S HN -0.041 nan 8.310 nan 0.000 0.555 129 E N 0.001 120.063 120.200 -0.230 0.000 2.478 129 E HA 0.238 4.588 4.350 0.000 0.000 0.194 129 E C 0.006 176.412 176.600 -0.323 0.000 1.045 129 E CA 0.006 56.274 56.400 -0.221 0.000 0.868 129 E CB -0.304 29.288 29.700 -0.180 0.000 0.885 129 E HN 0.538 nan 8.360 nan 0.000 0.505 130 L N 1.870 122.845 121.223 -0.412 0.000 2.410 130 L HA 0.128 4.468 4.340 0.000 0.000 0.273 130 L C 0.654 177.418 176.870 -0.178 0.000 1.152 130 L CA -0.027 54.596 54.840 -0.362 0.000 0.855 130 L CB 0.266 42.119 42.059 -0.344 0.000 1.129 130 L HN -0.145 nan 8.230 nan 0.000 0.463 131 L N 2.519 123.678 121.223 -0.106 0.000 2.448 131 L HA 0.516 4.856 4.340 0.000 0.000 0.258 131 L C 0.786 177.582 176.870 -0.123 0.000 1.104 131 L CA -0.784 54.017 54.840 -0.065 0.000 0.800 131 L CB 0.906 42.967 42.059 0.004 0.000 1.241 131 L HN 0.682 nan 8.230 nan 0.000 0.472 132 A N 0.414 123.173 122.820 -0.102 0.000 2.567 132 A HA 0.370 4.690 4.320 0.000 0.000 0.240 132 A C 1.141 178.389 177.584 -0.560 0.000 1.053 132 A CA 0.726 52.637 52.037 -0.210 0.000 0.755 132 A CB -0.618 18.419 19.000 0.062 0.000 0.978 132 A HN 1.104 nan 8.150 nan 0.000 0.507 133 G N 1.723 109.881 108.800 -1.070 0.000 2.225 133 G HA2 -0.218 3.742 3.960 0.000 0.000 0.254 133 G HA3 -0.218 3.742 3.960 0.000 0.000 0.254 133 G C 0.092 174.711 174.900 -0.468 0.000 0.988 133 G CA 0.569 44.881 45.100 -1.314 0.000 0.625 133 G HN 0.881 nan 8.290 nan 0.000 0.527 134 E N 1.054 121.084 120.200 -0.283 0.000 2.319 134 E HA 0.369 4.719 4.350 0.000 0.000 0.268 134 E C -1.495 175.048 176.600 -0.095 0.000 1.050 134 E CA -1.377 54.960 56.400 -0.104 0.000 0.878 134 E CB 1.517 31.208 29.700 -0.015 0.000 1.066 134 E HN 0.167 nan 8.360 nan 0.000 0.406 135 P HA 0.027 nan 4.420 nan 0.000 0.255 135 P C 0.157 177.482 177.300 0.041 0.000 1.248 135 P CA 0.424 63.582 63.100 0.097 0.000 0.807 135 P CB 0.466 32.280 31.700 0.190 0.000 1.150 136 E N 1.350 121.546 120.200 -0.006 0.000 2.070 136 E HA -0.192 4.158 4.350 0.000 0.000 0.197 136 E C 2.051 178.661 176.600 0.017 0.000 1.004 136 E CA 1.638 58.040 56.400 0.003 0.000 0.805 136 E CB -1.141 28.556 29.700 -0.006 0.000 0.744 136 E HN 0.432 nan 8.360 nan 0.000 0.451 137 I N -1.483 119.089 120.570 0.004 0.000 2.756 137 I HA -0.119 4.051 4.170 0.000 0.000 0.262 137 I C 1.850 177.991 176.117 0.039 0.000 1.225 137 I CA 1.079 62.404 61.300 0.042 0.000 1.472 137 I CB -0.337 37.698 38.000 0.058 0.000 1.094 137 I HN 0.009 nan 8.210 nan 0.000 0.454 138 I N 1.879 122.469 120.570 0.032 0.000 2.676 138 I HA 0.007 4.177 4.170 0.000 0.000 0.259 138 I C 2.070 178.194 176.117 0.012 0.000 1.194 138 I CA 1.165 62.478 61.300 0.023 0.000 1.473 138 I CB -0.569 37.443 38.000 0.020 0.000 1.096 138 I HN 0.596 nan 8.210 nan 0.000 0.443 139 G N 1.166 109.976 108.800 0.018 0.000 2.217 139 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 139 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 139 G C 0.565 175.469 174.900 0.007 0.000 0.990 139 G CA 0.396 45.504 45.100 0.013 0.000 0.627 139 G HN 0.437 nan 8.290 nan 0.000 0.522 140 T N -0.700 113.856 114.554 0.002 0.000 2.816 140 T HA 0.577 4.928 4.350 0.000 0.000 0.282 140 T C 1.755 176.460 174.700 0.009 0.000 0.993 140 T CA 0.807 62.905 62.100 -0.004 0.000 0.994 140 T CB 1.488 70.342 68.868 -0.023 0.000 1.025 140 T HN 1.093 nan 8.240 nan 0.000 0.529 141 S N -0.660 115.044 115.700 0.006 0.000 2.515 141 S HA 0.066 4.536 4.470 0.000 0.000 0.231 141 S C 0.441 175.055 174.600 0.023 0.000 0.987 141 S CA 0.311 58.519 58.200 0.012 0.000 0.936 141 S CB -0.878 62.327 63.200 0.007 0.000 0.766 141 S HN 1.003 nan 8.310 nan 0.000 0.528 142 E N -1.149 119.070 120.200 0.032 0.000 2.427 142 E HA 0.379 4.729 4.350 0.000 0.000 0.279 142 E C -1.237 175.423 176.600 0.100 0.000 1.120 142 E CA -1.166 55.273 56.400 0.066 0.000 0.869 142 E CB -0.252 29.482 29.700 0.058 0.000 1.393 142 E HN -0.030 nan 8.360 nan 0.000 0.443 143 F N 2.084 122.022 119.950 -0.020 0.000 2.602 143 F HA 0.224 4.751 4.527 0.000 0.000 0.385 143 F C -2.052 173.739 175.800 -0.016 0.000 1.063 143 F CA -1.370 56.617 58.000 -0.021 0.000 1.233 143 F CB 0.357 39.343 39.000 -0.023 0.000 1.067 143 F HN 0.251 nan 8.300 nan 0.000 0.564 144 P HA -0.015 nan 4.420 nan 0.000 0.262 144 P C -1.092 175.963 177.300 -0.407 0.000 1.182 144 P CA 0.267 63.105 63.100 -0.436 0.000 0.761 144 P CB 0.436 31.867 31.700 -0.449 0.000 0.795 145 Q N 1.521 121.212 119.800 -0.182 0.000 2.235 145 Q HA 0.568 4.908 4.340 0.000 0.000 0.256 145 Q C -0.729 175.218 176.000 -0.088 0.000 0.951 145 Q CA -0.715 55.030 55.803 -0.097 0.000 0.890 145 Q CB 2.516 31.234 28.738 -0.033 0.000 1.279 145 Q HN 0.212 nan 8.270 nan 0.000 0.444 146 V N 1.892 121.771 119.914 -0.058 0.000 2.638 146 V HA 0.314 4.434 4.120 0.000 0.000 0.306 146 V C -0.807 175.273 176.094 -0.023 0.000 1.052 146 V CA -0.819 61.454 62.300 -0.046 0.000 0.885 146 V CB 1.683 33.477 31.823 -0.049 0.000 0.999 146 V HN 0.632 nan 8.190 nan 0.000 0.424 147 K N 5.561 125.949 120.400 -0.020 0.000 2.412 147 K HA 0.224 4.544 4.320 0.000 0.000 0.284 147 K C -0.247 176.348 176.600 -0.008 0.000 1.046 147 K CA 0.074 56.354 56.287 -0.012 0.000 0.999 147 K CB 0.556 33.049 32.500 -0.012 0.000 0.941 147 K HN 0.551 nan 8.250 nan 0.000 0.474 148 K N 2.572 122.970 120.400 -0.003 0.000 2.218 148 K HA 0.045 4.365 4.320 0.000 0.000 0.276 148 K C -0.076 176.523 176.600 -0.002 0.000 1.022 148 K CA -0.505 55.781 56.287 -0.001 0.000 0.946 148 K CB 0.788 33.290 32.500 0.003 0.000 1.000 148 K HN 0.267 nan 8.250 nan 0.000 0.468 149 K N 2.198 122.596 120.400 -0.002 0.000 2.472 149 K HA 0.010 4.330 4.320 0.000 0.000 0.280 149 K C -0.420 176.179 176.600 -0.001 0.000 1.028 149 K CA 0.150 56.435 56.287 -0.002 0.000 1.045 149 K CB 0.398 32.897 32.500 -0.002 0.000 0.902 149 K HN 0.597 nan 8.250 nan 0.000 0.478 150 A N 0.000 122.819 122.820 -0.002 0.000 2.254 150 A HA 0.000 4.320 4.320 0.000 0.000 0.244 150 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 150 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486