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 2r50_1_D DATA FIRST_RESID 12 DATA SEQUENCE VFGEEQEALV LKSWAVMKKD AANLGLRFFL KVFEIAPSAK QMFSXXXXXX DATA SEQUENCE XXXEKNPKLK THAMSVFVMT CEAAAQLRKA GKVTVRETTL KRLGATHLRY DATA SEQUENCE GVADGHFEVT GFALLETIKE ALPADMWSLE MKKAWAEAYS QLVAAIKREM DATA SEQUENCE KPDA 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.152 176.094 0.096 0.000 1.182 12 V CA 0.000 62.336 62.300 0.060 0.000 1.235 12 V CB 0.000 31.851 31.823 0.046 0.000 1.184 13 F N 3.651 123.578 119.950 -0.037 0.000 2.571 13 F HA 0.533 5.060 4.527 0.000 0.000 0.390 13 F C 1.288 177.061 175.800 -0.045 0.000 1.043 13 F CA 0.781 58.754 58.000 -0.046 0.000 1.164 13 F CB 0.401 39.368 39.000 -0.056 0.000 1.049 13 F HN 0.195 nan 8.300 nan 0.000 0.552 14 G N 4.361 112.954 108.800 -0.345 0.000 2.563 14 G HA2 0.092 4.052 3.960 0.000 0.000 0.283 14 G HA3 0.092 4.052 3.960 0.000 0.000 0.283 14 G C 0.575 175.313 174.900 -0.270 0.000 1.309 14 G CA -0.271 44.683 45.100 -0.243 0.000 1.022 14 G HN 0.740 nan 8.290 nan 0.000 0.501 15 E N -0.696 119.404 120.200 -0.167 0.000 2.112 15 E HA -0.116 4.234 4.350 0.000 0.000 0.190 15 E C 2.288 178.785 176.600 -0.171 0.000 0.979 15 E CA 1.274 57.595 56.400 -0.131 0.000 0.814 15 E CB 0.006 29.660 29.700 -0.077 0.000 0.762 15 E HN 0.735 nan 8.360 nan 0.000 0.460 16 E N -0.027 120.060 120.200 -0.189 0.000 2.152 16 E HA -0.220 4.130 4.350 0.000 0.000 0.192 16 E C 1.973 178.423 176.600 -0.250 0.000 0.983 16 E CA 0.663 56.958 56.400 -0.174 0.000 0.818 16 E CB -0.089 29.529 29.700 -0.136 0.000 0.758 16 E HN 0.143 nan 8.360 nan 0.000 0.467 17 Q N 1.400 120.940 119.800 -0.432 0.000 1.993 17 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 17 Q C 2.100 177.793 176.000 -0.511 0.000 0.984 17 Q CA 2.036 57.432 55.803 -0.679 0.000 0.837 17 Q CB -0.259 27.585 28.738 -1.491 0.000 0.902 17 Q HN 0.505 nan 8.270 nan 0.000 0.423 18 E N -0.055 119.881 120.200 -0.441 0.000 2.097 18 E HA -0.260 4.090 4.350 0.000 0.000 0.196 18 E C 1.749 178.300 176.600 -0.083 0.000 1.000 18 E CA 1.230 57.590 56.400 -0.067 0.000 0.804 18 E CB -0.171 29.541 29.700 0.020 0.000 0.740 18 E HN 0.350 nan 8.360 nan 0.000 0.454 19 A N 0.956 123.712 122.820 -0.107 0.000 1.930 19 A HA -0.115 4.205 4.320 0.000 0.000 0.217 19 A C 2.223 179.780 177.584 -0.044 0.000 1.175 19 A CA 1.088 53.090 52.037 -0.058 0.000 0.627 19 A CB -0.559 18.406 19.000 -0.058 0.000 0.815 19 A HN 0.333 nan 8.150 nan 0.000 0.443 20 L N -0.488 120.685 121.223 -0.083 0.000 2.046 20 L HA -0.162 4.178 4.340 0.000 0.000 0.208 20 L C 2.527 179.394 176.870 -0.006 0.000 1.077 20 L CA 1.117 55.935 54.840 -0.037 0.000 0.747 20 L CB -0.563 41.450 42.059 -0.077 0.000 0.896 20 L HN 0.259 nan 8.230 nan 0.000 0.432 21 V N -0.025 119.778 119.914 -0.184 0.000 2.343 21 V HA -0.295 3.825 4.120 0.000 0.000 0.247 21 V C 2.343 178.429 176.094 -0.013 0.000 1.051 21 V CA 1.691 63.736 62.300 -0.425 0.000 1.036 21 V CB -0.418 30.982 31.823 -0.705 0.000 0.654 21 V HN 0.336 nan 8.190 nan 0.000 0.451 22 L N -0.678 120.565 121.223 0.033 0.000 2.072 22 L HA -0.121 4.219 4.340 0.000 0.000 0.205 22 L C 2.597 179.580 176.870 0.189 0.000 1.079 22 L CA 1.574 56.503 54.840 0.147 0.000 0.752 22 L CB -0.465 41.646 42.059 0.087 0.000 0.906 22 L HN 0.244 nan 8.230 nan 0.000 0.436 23 K N -0.317 120.162 120.400 0.132 0.000 2.148 23 K HA -0.097 4.223 4.320 0.000 0.000 0.204 23 K C 2.247 178.946 176.600 0.166 0.000 1.050 23 K CA 1.556 57.912 56.287 0.115 0.000 0.942 23 K CB -0.069 32.476 32.500 0.075 0.000 0.724 23 K HN 0.360 nan 8.250 nan 0.000 0.446 24 S N 0.419 116.283 115.700 0.274 0.000 2.414 24 S HA -0.125 4.346 4.470 0.000 0.000 0.227 24 S C 1.722 176.559 174.600 0.394 0.000 1.022 24 S CA -0.046 58.355 58.200 0.336 0.000 0.958 24 S CB -0.645 62.856 63.200 0.501 0.000 0.797 24 S HN 0.520 nan 8.310 nan 0.000 0.493 25 W N 2.673 124.154 121.300 0.302 0.000 2.354 25 W HA -0.159 4.501 4.660 0.000 0.000 0.315 25 W C 2.475 179.048 176.519 0.090 0.000 1.206 25 W CA 1.123 58.612 57.345 0.239 0.000 1.290 25 W CB -0.464 29.175 29.460 0.298 0.000 1.152 25 W HN 0.426 nan 8.180 nan 0.000 0.489 26 A N 0.716 123.534 122.820 -0.003 0.000 1.915 26 A HA -0.301 4.019 4.320 0.000 0.000 0.220 26 A C 1.967 179.427 177.584 -0.206 0.000 1.198 26 A CA 2.958 54.898 52.037 -0.162 0.000 0.647 26 A CB -1.280 17.701 19.000 -0.030 0.000 0.825 26 A HN 0.233 nan 8.150 nan 0.000 0.456 27 V N -0.709 119.144 119.914 -0.102 0.000 2.379 27 V HA -0.259 3.861 4.120 0.000 0.000 0.245 27 V C 2.598 178.589 176.094 -0.171 0.000 1.044 27 V CA 2.184 64.423 62.300 -0.102 0.000 1.036 27 V CB -0.632 31.177 31.823 -0.023 0.000 0.664 27 V HN 0.580 nan 8.190 nan 0.000 0.453 28 M N 0.257 119.744 119.600 -0.189 0.000 2.288 28 M HA -0.084 4.396 4.480 0.000 0.000 0.266 28 M C 2.136 178.160 176.300 -0.460 0.000 1.072 28 M CA 1.284 56.441 55.300 -0.239 0.000 1.132 28 M CB -0.367 32.149 32.600 -0.139 0.000 1.386 28 M HN 0.369 nan 8.290 nan 0.000 0.432 29 K N 0.866 120.737 120.400 -0.881 0.000 2.515 29 K HA -0.104 4.216 4.320 0.000 0.000 0.196 29 K C 1.075 177.398 176.600 -0.462 0.000 1.038 29 K CA 1.022 56.708 56.287 -1.002 0.000 0.967 29 K CB -0.180 31.349 32.500 -1.618 0.000 0.780 29 K HN 0.319 nan 8.250 nan 0.000 0.483 30 K N 0.451 120.653 120.400 -0.329 0.000 2.432 30 K HA -0.066 4.254 4.320 0.000 0.000 0.196 30 K C 0.201 176.715 176.600 -0.144 0.000 1.038 30 K CA 0.970 57.139 56.287 -0.197 0.000 0.986 30 K CB 0.152 32.559 32.500 -0.155 0.000 0.782 30 K HN 0.156 nan 8.250 nan 0.000 0.485 31 D N -0.555 119.753 120.400 -0.154 0.000 2.940 31 D HA 0.232 4.872 4.640 0.000 0.000 0.366 31 D C 0.735 176.983 176.300 -0.087 0.000 1.446 31 D CA -0.108 53.832 54.000 -0.099 0.000 0.780 31 D CB 0.441 41.189 40.800 -0.087 0.000 1.206 31 D HN 0.029 nan 8.370 nan 0.000 0.454 32 A N 0.409 123.172 122.820 -0.095 0.000 1.908 32 A HA -0.030 4.290 4.320 0.000 0.000 0.218 32 A C 2.319 179.930 177.584 0.046 0.000 1.181 32 A CA 2.006 54.026 52.037 -0.028 0.000 0.627 32 A CB -0.662 18.352 19.000 0.024 0.000 0.818 32 A HN 0.408 nan 8.150 nan 0.000 0.445 33 A N 0.435 123.278 122.820 0.039 0.000 1.865 33 A HA -0.250 4.070 4.320 0.000 0.000 0.217 33 A C 1.862 179.487 177.584 0.068 0.000 1.191 33 A CA 2.088 54.163 52.037 0.064 0.000 0.623 33 A CB -0.906 18.119 19.000 0.042 0.000 0.826 33 A HN 0.632 nan 8.150 nan 0.000 0.444 34 N N -0.057 118.664 118.700 0.036 0.000 2.223 34 N HA -0.059 4.681 4.740 0.000 0.000 0.185 34 N C 1.609 177.150 175.510 0.052 0.000 1.016 34 N CA 0.924 53.996 53.050 0.037 0.000 0.863 34 N CB -0.260 38.233 38.487 0.009 0.000 0.983 34 N HN 0.459 nan 8.380 nan 0.000 0.429 35 L N 0.405 121.649 121.223 0.035 0.000 1.989 35 L HA -0.110 4.230 4.340 0.000 0.000 0.211 35 L C 2.094 179.074 176.870 0.182 0.000 1.071 35 L CA 1.812 56.672 54.840 0.033 0.000 0.749 35 L CB -1.012 40.998 42.059 -0.082 0.000 0.890 35 L HN 0.311 nan 8.230 nan 0.000 0.431 36 G N -0.223 108.723 108.800 0.244 0.000 2.432 36 G HA2 -0.297 3.663 3.960 0.000 0.000 0.219 36 G HA3 -0.297 3.663 3.960 0.000 0.000 0.219 36 G C 1.518 176.629 174.900 0.351 0.000 1.135 36 G CA 0.808 46.141 45.100 0.389 0.000 0.767 36 G HN 0.374 nan 8.290 nan 0.000 0.550 37 L N 0.754 122.112 121.223 0.225 0.000 2.056 37 L HA 0.097 4.437 4.340 0.000 0.000 0.207 37 L C 2.878 179.847 176.870 0.166 0.000 1.078 37 L CA 1.561 56.508 54.840 0.179 0.000 0.749 37 L CB -0.555 41.566 42.059 0.104 0.000 0.901 37 L HN 0.165 nan 8.230 nan 0.000 0.433 38 R N -1.255 119.327 120.500 0.137 0.000 2.091 38 R HA -0.209 4.131 4.340 0.000 0.000 0.238 38 R C 2.243 178.634 176.300 0.152 0.000 1.136 38 R CA 1.623 57.785 56.100 0.104 0.000 0.959 38 R CB -0.965 29.366 30.300 0.053 0.000 0.856 38 R HN 0.334 nan 8.270 nan 0.000 0.437 39 F N 1.097 121.044 119.950 -0.006 0.000 2.095 39 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 39 F C 1.821 177.488 175.800 -0.223 0.000 1.104 39 F CA 1.103 59.038 58.000 -0.108 0.000 1.232 39 F CB -0.700 38.256 39.000 -0.073 0.000 0.987 39 F HN -0.127 nan 8.300 nan 0.000 0.475 40 F N -0.202 119.638 119.950 -0.183 0.000 2.206 40 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 40 F C 2.386 177.859 175.800 -0.545 0.000 1.090 40 F CA 0.740 58.393 58.000 -0.579 0.000 1.323 40 F CB -0.392 38.297 39.000 -0.517 0.000 1.028 40 F HN -0.110 nan 8.300 nan 0.000 0.492 41 L N -0.087 121.150 121.223 0.023 0.000 2.083 41 L HA -0.249 4.091 4.340 0.000 0.000 0.209 41 L C 2.408 179.308 176.870 0.051 0.000 1.083 41 L CA 1.275 56.170 54.840 0.093 0.000 0.752 41 L CB -0.451 41.668 42.059 0.100 0.000 0.899 41 L HN 0.047 nan 8.230 nan 0.000 0.433 42 K N 0.059 120.466 120.400 0.012 0.000 2.025 42 K HA -0.109 4.211 4.320 0.000 0.000 0.207 42 K C 1.843 178.449 176.600 0.011 0.000 1.049 42 K CA 1.375 57.682 56.287 0.034 0.000 0.933 42 K CB -0.444 32.084 32.500 0.047 0.000 0.714 42 K HN 0.004 nan 8.250 nan 0.000 0.438 43 V N 0.773 120.603 119.914 -0.141 0.000 2.287 43 V HA -0.231 3.889 4.120 0.000 0.000 0.248 43 V C 2.017 178.110 176.094 -0.002 0.000 1.053 43 V CA 1.903 64.100 62.300 -0.172 0.000 1.027 43 V CB -0.656 30.896 31.823 -0.451 0.000 0.646 43 V HN 0.211 nan 8.190 nan 0.000 0.447 44 F N 0.235 120.235 119.950 0.083 0.000 2.407 44 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 44 F C 2.370 178.208 175.800 0.063 0.000 1.097 44 F CA 1.043 59.090 58.000 0.077 0.000 1.422 44 F CB -0.704 38.334 39.000 0.062 0.000 1.067 44 F HN 0.296 nan 8.300 nan 0.000 0.539 45 E N 0.589 120.918 120.200 0.215 0.000 2.158 45 E HA -0.126 4.224 4.350 0.000 0.000 0.191 45 E C 2.159 178.831 176.600 0.120 0.000 0.982 45 E CA 0.890 57.376 56.400 0.144 0.000 0.823 45 E CB -0.083 29.683 29.700 0.111 0.000 0.766 45 E HN 0.388 nan 8.360 nan 0.000 0.468 46 I N 0.786 121.429 120.570 0.121 0.000 2.277 46 I HA -0.059 4.111 4.170 0.000 0.000 0.243 46 I C 0.982 177.153 176.117 0.090 0.000 1.094 46 I CA 0.868 62.222 61.300 0.089 0.000 1.393 46 I CB 0.270 38.322 38.000 0.087 0.000 1.078 46 I HN 0.030 nan 8.210 nan 0.000 0.417 47 A N 0.254 123.158 122.820 0.140 0.000 2.893 47 A HA 0.473 4.793 4.320 0.000 0.000 0.333 47 A C -1.974 175.739 177.584 0.216 0.000 1.152 47 A CA -1.093 51.037 52.037 0.156 0.000 0.782 47 A CB -0.058 19.042 19.000 0.166 0.000 1.108 47 A HN -0.033 nan 8.150 nan 0.000 0.469 48 P HA -0.223 nan 4.420 nan 0.000 0.217 48 P C 1.884 179.230 177.300 0.077 0.000 1.148 48 P CA 2.151 65.323 63.100 0.120 0.000 0.828 48 P CB 0.168 31.905 31.700 0.061 0.000 0.783 49 S N -0.363 115.395 115.700 0.097 0.000 2.419 49 S HA -0.157 4.313 4.470 0.000 0.000 0.235 49 S C 1.992 176.665 174.600 0.121 0.000 1.019 49 S CA 1.177 59.430 58.200 0.087 0.000 0.982 49 S CB -1.385 61.873 63.200 0.096 0.000 0.789 49 S HN 0.152 nan 8.310 nan 0.000 0.490 50 A N 1.288 124.238 122.820 0.217 0.000 2.172 50 A HA 0.103 4.423 4.320 0.000 0.000 0.216 50 A C 2.092 179.868 177.584 0.320 0.000 1.154 50 A CA 0.938 53.140 52.037 0.274 0.000 0.701 50 A CB -0.434 18.813 19.000 0.412 0.000 0.789 50 A HN 0.314 nan 8.150 nan 0.000 0.465 51 K N 0.225 120.639 120.400 0.024 0.000 2.288 51 K HA -0.040 4.280 4.320 0.000 0.000 0.201 51 K C 1.684 178.265 176.600 -0.032 0.000 1.048 51 K CA 1.070 57.179 56.287 -0.296 0.000 0.956 51 K CB -0.249 31.791 32.500 -0.767 0.000 0.746 51 K HN 0.696 nan 8.250 nan 0.000 0.461 52 Q N -0.642 119.156 119.800 -0.003 0.000 2.436 52 Q HA 0.035 4.375 4.340 0.000 0.000 0.209 52 Q C 1.784 177.789 176.000 0.008 0.000 0.965 52 Q CA 0.766 56.569 55.803 0.000 0.000 0.910 52 Q CB 0.045 28.781 28.738 -0.003 0.000 0.980 52 Q HN 0.283 nan 8.270 nan 0.000 0.491 53 M N -1.121 118.477 119.600 -0.003 0.000 2.388 53 M HA -0.015 4.465 4.480 0.000 0.000 0.265 53 M C 0.768 176.930 176.300 -0.231 0.000 1.088 53 M CA 1.011 56.222 55.300 -0.148 0.000 1.134 53 M CB 0.169 32.542 32.600 -0.378 0.000 1.384 53 M HN 0.140 nan 8.290 nan 0.000 0.447 54 F N 0.190 120.128 119.950 -0.022 0.000 2.090 54 F HA 0.156 4.683 4.527 0.000 0.000 0.281 54 F C 1.486 177.276 175.800 -0.017 0.000 1.157 54 F CA 0.431 58.398 58.000 -0.054 0.000 1.130 54 F CB -0.841 38.091 39.000 -0.113 0.000 1.034 54 F HN 0.019 nan 8.300 nan 0.000 0.491 66 K N 1.698 122.081 120.400 -0.028 0.000 2.520 66 K HA 0.175 4.495 4.320 0.000 0.000 0.205 66 K C -0.425 176.158 176.600 -0.028 0.000 1.035 66 K CA 0.001 56.278 56.287 -0.016 0.000 1.188 66 K CB -0.657 31.840 32.500 -0.005 0.000 0.894 66 K HN 0.260 nan 8.250 nan 0.000 0.497 67 N N 3.172 121.835 118.700 -0.062 0.000 2.417 67 N HA -0.035 4.705 4.740 0.000 0.000 0.272 67 N C -1.731 173.750 175.510 -0.047 0.000 1.304 67 N CA -0.900 52.109 53.050 -0.068 0.000 0.906 67 N CB 1.064 39.480 38.487 -0.118 0.000 1.135 67 N HN 0.159 nan 8.380 nan 0.000 0.483 68 P HA -0.142 nan 4.420 nan 0.000 0.223 68 P C 1.154 178.480 177.300 0.042 0.000 1.151 68 P CA 0.774 63.887 63.100 0.022 0.000 0.787 68 P CB 0.250 31.966 31.700 0.027 0.000 0.788 69 K N 0.867 121.284 120.400 0.028 0.000 2.097 69 K HA -0.092 4.228 4.320 0.000 0.000 0.206 69 K C 2.104 178.746 176.600 0.069 0.000 1.049 69 K CA 1.028 57.350 56.287 0.058 0.000 0.933 69 K CB -0.787 31.741 32.500 0.046 0.000 0.717 69 K HN 0.182 nan 8.250 nan 0.000 0.442 70 L N 0.853 122.034 121.223 -0.071 0.000 2.083 70 L HA -0.175 4.165 4.340 0.000 0.000 0.209 70 L C 2.515 179.472 176.870 0.145 0.000 1.083 70 L CA 1.442 56.150 54.840 -0.220 0.000 0.752 70 L CB -0.301 41.362 42.059 -0.660 0.000 0.899 70 L HN 0.131 nan 8.230 nan 0.000 0.433 71 K N -0.603 119.868 120.400 0.118 0.000 2.026 71 K HA -0.129 4.191 4.320 0.000 0.000 0.208 71 K C 2.089 178.830 176.600 0.235 0.000 1.048 71 K CA 1.834 58.235 56.287 0.189 0.000 0.929 71 K CB -0.456 32.117 32.500 0.123 0.000 0.713 71 K HN 0.220 nan 8.250 nan 0.000 0.439 72 T N 0.416 115.089 114.554 0.198 0.000 2.708 72 T HA -0.188 4.162 4.350 0.000 0.000 0.266 72 T C 1.710 176.553 174.700 0.238 0.000 1.037 72 T CA 1.171 63.388 62.100 0.195 0.000 1.146 72 T CB -0.362 68.597 68.868 0.152 0.000 0.865 72 T HN 0.328 nan 8.240 nan 0.000 0.435 73 H N 1.308 120.513 119.070 0.225 0.000 2.319 73 H HA -0.048 4.508 4.556 -0.000 0.000 0.299 73 H C 2.396 177.885 175.328 0.269 0.000 1.092 73 H CA 1.797 58.007 56.048 0.270 0.000 1.302 73 H CB -0.348 29.637 29.762 0.372 0.000 1.373 73 H HN 0.356 nan 8.280 nan 0.000 0.497 74 A N 1.288 124.387 122.820 0.465 0.000 1.877 74 A HA -0.165 4.155 4.320 0.000 0.000 0.216 74 A C 2.699 180.544 177.584 0.436 0.000 1.186 74 A CA 1.621 53.904 52.037 0.410 0.000 0.620 74 A CB -0.625 18.679 19.000 0.508 0.000 0.822 74 A HN 0.374 nan 8.150 nan 0.000 0.443 75 M N -0.106 119.719 119.600 0.376 0.000 2.117 75 M HA -0.121 4.359 4.480 0.000 0.000 0.262 75 M C 2.402 178.833 176.300 0.218 0.000 1.065 75 M CA 1.734 57.247 55.300 0.356 0.000 1.114 75 M CB -0.967 31.816 32.600 0.305 0.000 1.361 75 M HN 0.485 nan 8.290 nan 0.000 0.408 76 S N 0.374 116.144 115.700 0.118 0.000 2.365 76 S HA -0.155 4.315 4.470 0.000 0.000 0.225 76 S C 1.952 176.546 174.600 -0.010 0.000 1.039 76 S CA 1.614 59.827 58.200 0.021 0.000 1.033 76 S CB -0.615 62.541 63.200 -0.072 0.000 0.887 76 S HN 0.323 nan 8.310 nan 0.000 0.447 77 V N 0.790 120.684 119.914 -0.034 0.000 2.324 77 V HA -0.211 3.909 4.120 0.000 0.000 0.250 77 V C 1.953 178.019 176.094 -0.046 0.000 1.060 77 V CA 1.895 64.187 62.300 -0.012 0.000 1.042 77 V CB -0.826 31.039 31.823 0.070 0.000 0.650 77 V HN 0.381 nan 8.190 nan 0.000 0.450 78 F N -0.484 119.413 119.950 -0.088 0.000 2.149 78 F HA -0.072 4.455 4.527 0.000 0.000 0.294 78 F C 2.272 177.792 175.800 -0.466 0.000 1.095 78 F CA 1.409 59.217 58.000 -0.319 0.000 1.276 78 F CB -0.578 38.025 39.000 -0.662 0.000 1.023 78 F HN -0.103 nan 8.300 nan 0.000 0.480 79 V N 0.017 119.823 119.914 -0.180 0.000 2.307 79 V HA -0.326 3.794 4.120 0.000 0.000 0.245 79 V C 2.236 178.275 176.094 -0.092 0.000 1.045 79 V CA 1.936 64.136 62.300 -0.166 0.000 1.024 79 V CB -0.600 31.251 31.823 0.047 0.000 0.651 79 V HN 0.298 nan 8.190 nan 0.000 0.449 80 M N -0.643 118.930 119.600 -0.045 0.000 2.394 80 M HA -0.114 4.366 4.480 0.000 0.000 0.264 80 M C 2.100 178.362 176.300 -0.063 0.000 1.073 80 M CA 1.417 56.692 55.300 -0.042 0.000 1.111 80 M CB -0.591 31.992 32.600 -0.029 0.000 1.401 80 M HN 0.334 nan 8.290 nan 0.000 0.448 81 T N -0.150 114.377 114.554 -0.045 0.000 2.857 81 T HA -0.106 4.244 4.350 0.000 0.000 0.266 81 T C 1.873 176.494 174.700 -0.131 0.000 1.048 81 T CA 1.056 63.138 62.100 -0.029 0.000 1.139 81 T CB -0.298 68.668 68.868 0.163 0.000 0.874 81 T HN 0.470 nan 8.240 nan 0.000 0.455 82 C N 1.508 120.709 119.300 -0.165 0.000 2.425 82 C HA -0.018 4.442 4.460 0.000 0.000 0.277 82 C C 2.699 177.623 174.990 -0.111 0.000 1.280 82 C CA 0.443 59.343 59.018 -0.195 0.000 1.744 82 C CB -0.910 26.723 27.740 -0.180 0.000 1.989 82 C HN 0.631 nan 8.230 nan 0.000 0.491 83 E N 0.925 121.076 120.200 -0.082 0.000 2.107 83 E HA -0.099 4.251 4.350 0.000 0.000 0.191 83 E C 2.343 178.895 176.600 -0.081 0.000 0.982 83 E CA 1.175 57.543 56.400 -0.054 0.000 0.809 83 E CB -0.219 29.461 29.700 -0.034 0.000 0.756 83 E HN 0.659 nan 8.360 nan 0.000 0.459 84 A N 1.421 124.171 122.820 -0.118 0.000 1.969 84 A HA -0.065 4.255 4.320 0.000 0.000 0.218 84 A C 2.346 179.801 177.584 -0.215 0.000 1.169 84 A CA 1.475 53.416 52.037 -0.160 0.000 0.635 84 A CB -0.472 18.417 19.000 -0.186 0.000 0.810 84 A HN 0.282 nan 8.150 nan 0.000 0.445 85 A N 0.042 122.731 122.820 -0.218 0.000 1.873 85 A HA 0.179 4.499 4.320 0.000 0.000 0.215 85 A C 2.518 180.091 177.584 -0.019 0.000 1.186 85 A CA 1.977 53.889 52.037 -0.209 0.000 0.616 85 A CB -1.083 17.865 19.000 -0.086 0.000 0.823 85 A HN 1.054 nan 8.150 nan 0.000 0.442 86 A N -0.556 122.253 122.820 -0.018 0.000 1.917 86 A HA -0.271 4.049 4.320 0.000 0.000 0.219 86 A C 2.108 179.694 177.584 0.003 0.000 1.182 86 A CA 1.884 53.929 52.037 0.014 0.000 0.633 86 A CB -0.621 18.382 19.000 0.005 0.000 0.819 86 A HN 0.673 nan 8.150 nan 0.000 0.448 87 Q N -0.727 119.049 119.800 -0.041 0.000 2.245 87 Q HA 0.094 4.434 4.340 0.000 0.000 0.201 87 Q C 1.949 177.916 176.000 -0.054 0.000 0.955 87 Q CA 0.816 56.591 55.803 -0.046 0.000 0.870 87 Q CB -0.175 28.524 28.738 -0.065 0.000 0.945 87 Q HN 0.682 nan 8.270 nan 0.000 0.461 88 L N -0.009 121.156 121.223 -0.097 0.000 2.109 88 L HA -0.100 4.240 4.340 0.000 0.000 0.207 88 L C 2.597 179.511 176.870 0.073 0.000 1.086 88 L CA 0.581 55.358 54.840 -0.105 0.000 0.760 88 L CB -0.340 41.471 42.059 -0.414 0.000 0.910 88 L HN 0.174 nan 8.230 nan 0.000 0.437 89 R N 0.953 121.552 120.500 0.166 0.000 2.080 89 R HA -0.194 4.146 4.340 0.000 0.000 0.236 89 R C 2.182 178.521 176.300 0.064 0.000 1.137 89 R CA 1.791 57.979 56.100 0.148 0.000 0.943 89 R CB -0.237 30.131 30.300 0.114 0.000 0.846 89 R HN 0.321 nan 8.270 nan 0.000 0.431 90 K N -0.509 119.913 120.400 0.036 0.000 1.979 90 K HA -0.044 4.276 4.320 0.000 0.000 0.213 90 K C 1.580 178.185 176.600 0.009 0.000 1.036 90 K CA 1.413 57.709 56.287 0.016 0.000 0.954 90 K CB -0.247 32.258 32.500 0.008 0.000 0.743 90 K HN 0.145 nan 8.250 nan 0.000 0.443 91 A N 0.126 122.945 122.820 -0.003 0.000 2.259 91 A HA 0.204 4.524 4.320 0.000 0.000 0.208 91 A C 1.184 178.761 177.584 -0.012 0.000 1.201 91 A CA 0.865 52.896 52.037 -0.009 0.000 0.824 91 A CB -0.529 18.461 19.000 -0.018 0.000 0.838 91 A HN 0.773 nan 8.150 nan 0.000 0.485 92 G N 0.037 108.835 108.800 -0.004 0.000 2.200 92 G HA2 -0.339 3.621 3.960 0.000 0.000 0.267 92 G HA3 -0.339 3.621 3.960 0.000 0.000 0.267 92 G C 0.133 175.011 174.900 -0.037 0.000 0.993 92 G CA 1.196 46.293 45.100 -0.005 0.000 0.701 92 G HN 1.244 nan 8.290 nan 0.000 0.524 93 K N -2.147 118.220 120.400 -0.054 0.000 2.568 93 K HA 0.659 4.979 4.320 0.000 0.000 0.273 93 K C -0.592 175.957 176.600 -0.086 0.000 0.951 93 K CA -1.235 55.009 56.287 -0.072 0.000 0.854 93 K CB 1.634 34.102 32.500 -0.053 0.000 1.424 93 K HN 0.178 nan 8.250 nan 0.000 0.427 94 V N 2.196 122.048 119.914 -0.103 0.000 2.479 94 V HA 0.100 4.220 4.120 0.000 0.000 0.281 94 V C 0.576 176.625 176.094 -0.075 0.000 1.031 94 V CA 0.495 62.732 62.300 -0.105 0.000 1.038 94 V CB 0.582 32.329 31.823 -0.127 0.000 0.981 94 V HN 0.986 nan 8.190 nan 0.000 0.478 95 T N 1.641 116.158 114.554 -0.062 0.000 3.313 95 T HA 0.341 4.691 4.350 0.000 0.000 0.263 95 T C -0.252 174.426 174.700 -0.036 0.000 0.983 95 T CA -0.425 61.649 62.100 -0.043 0.000 0.963 95 T CB 0.034 68.882 68.868 -0.033 0.000 1.141 95 T HN 0.206 nan 8.240 nan 0.000 0.526 96 V N 3.294 123.182 119.914 -0.043 0.000 2.637 96 V HA 0.228 4.348 4.120 0.000 0.000 0.296 96 V C 0.965 177.047 176.094 -0.020 0.000 1.046 96 V CA -1.056 61.225 62.300 -0.031 0.000 1.066 96 V CB 0.006 31.806 31.823 -0.038 0.000 0.968 96 V HN 0.726 nan 8.190 nan 0.000 0.483 97 R N 3.427 123.921 120.500 -0.010 0.000 2.870 97 R HA -0.169 4.171 4.340 0.000 0.000 0.283 97 R C 1.214 177.512 176.300 -0.003 0.000 0.805 97 R CA 0.380 56.478 56.100 -0.003 0.000 1.110 97 R CB -0.127 30.176 30.300 0.004 0.000 0.900 97 R HN 0.863 nan 8.270 nan 0.000 0.406 98 E N 2.371 122.569 120.200 -0.004 0.000 2.130 98 E HA -0.252 4.098 4.350 0.000 0.000 0.196 98 E C 1.397 178.001 176.600 0.005 0.000 0.998 98 E CA 2.096 58.495 56.400 -0.002 0.000 0.806 98 E CB 0.148 29.846 29.700 -0.003 0.000 0.738 98 E HN 0.832 nan 8.360 nan 0.000 0.459 99 T N -2.910 111.649 114.554 0.009 0.000 3.023 99 T HA -0.005 4.345 4.350 0.000 0.000 0.266 99 T C 1.873 176.586 174.700 0.021 0.000 1.093 99 T CA 1.215 63.324 62.100 0.015 0.000 1.129 99 T CB -0.140 68.736 68.868 0.014 0.000 0.899 99 T HN -0.027 nan 8.240 nan 0.000 0.491 100 T N 2.236 116.802 114.554 0.019 0.000 2.770 100 T HA 0.209 4.559 4.350 0.000 0.000 0.263 100 T C 1.850 176.570 174.700 0.033 0.000 1.039 100 T CA 0.875 62.991 62.100 0.026 0.000 1.142 100 T CB -0.428 68.453 68.868 0.021 0.000 0.868 100 T HN 0.276 nan 8.240 nan 0.000 0.435 101 L N 0.570 121.805 121.223 0.020 0.000 2.079 101 L HA -0.127 4.213 4.340 0.000 0.000 0.210 101 L C 2.733 179.627 176.870 0.040 0.000 1.081 101 L CA 1.400 56.252 54.840 0.020 0.000 0.752 101 L CB -0.429 41.627 42.059 -0.006 0.000 0.896 101 L HN 0.207 nan 8.230 nan 0.000 0.433 102 K N -0.363 120.056 120.400 0.033 0.000 2.062 102 K HA -0.170 4.150 4.320 0.000 0.000 0.205 102 K C 2.226 178.857 176.600 0.051 0.000 1.051 102 K CA 0.936 57.245 56.287 0.037 0.000 0.941 102 K CB -0.109 32.406 32.500 0.025 0.000 0.719 102 K HN 0.187 nan 8.250 nan 0.000 0.440 103 R N 1.356 121.885 120.500 0.049 0.000 2.083 103 R HA -0.103 4.237 4.340 0.000 0.000 0.237 103 R C 2.343 178.690 176.300 0.079 0.000 1.137 103 R CA 1.134 57.266 56.100 0.053 0.000 0.951 103 R CB -0.306 30.021 30.300 0.045 0.000 0.851 103 R HN 0.095 nan 8.270 nan 0.000 0.434 104 L N -0.292 120.998 121.223 0.111 0.000 2.043 104 L HA -0.161 4.179 4.340 0.000 0.000 0.212 104 L C 2.573 179.640 176.870 0.328 0.000 1.075 104 L CA 1.599 56.569 54.840 0.218 0.000 0.752 104 L CB -0.821 41.363 42.059 0.208 0.000 0.891 104 L HN 0.507 nan 8.230 nan 0.000 0.432 105 G N -0.739 108.183 108.800 0.203 0.000 2.421 105 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 105 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 105 G C 1.731 176.737 174.900 0.175 0.000 1.171 105 G CA 0.827 46.042 45.100 0.192 0.000 0.775 105 G HN 0.489 nan 8.290 nan 0.000 0.543 106 A N 0.029 122.917 122.820 0.114 0.000 1.897 106 A HA 0.055 4.375 4.320 0.000 0.000 0.215 106 A C 2.522 180.150 177.584 0.073 0.000 1.181 106 A CA 2.313 54.398 52.037 0.080 0.000 0.620 106 A CB -0.866 18.166 19.000 0.053 0.000 0.821 106 A HN 0.279 nan 8.150 nan 0.000 0.443 107 T N -0.449 114.129 114.554 0.041 0.000 2.708 107 T HA -0.157 4.193 4.350 0.000 0.000 0.266 107 T C 1.738 176.428 174.700 -0.016 0.000 1.037 107 T CA 2.125 64.217 62.100 -0.012 0.000 1.146 107 T CB -0.443 68.328 68.868 -0.163 0.000 0.865 107 T HN 0.745 nan 8.240 nan 0.000 0.435 108 H N 0.034 119.190 119.070 0.144 0.000 2.428 108 H HA 0.147 4.703 4.556 -0.000 0.000 0.296 108 H C 2.001 177.389 175.328 0.100 0.000 1.062 108 H CA 0.623 56.736 56.048 0.109 0.000 1.350 108 H CB -0.231 29.619 29.762 0.146 0.000 1.403 108 H HN 0.087 nan 8.280 nan 0.000 0.533 109 L N 0.719 122.067 121.223 0.209 0.000 2.046 109 L HA -0.110 4.230 4.340 0.000 0.000 0.208 109 L C 2.383 179.297 176.870 0.072 0.000 1.077 109 L CA 1.534 56.453 54.840 0.132 0.000 0.747 109 L CB -0.370 41.754 42.059 0.107 0.000 0.896 109 L HN 0.096 nan 8.230 nan 0.000 0.432 110 R N -1.539 118.995 120.500 0.056 0.000 2.105 110 R HA -0.204 4.136 4.340 0.000 0.000 0.239 110 R C 1.676 177.886 176.300 -0.149 0.000 1.135 110 R CA 1.792 57.866 56.100 -0.043 0.000 0.967 110 R CB -0.302 29.964 30.300 -0.057 0.000 0.861 110 R HN 0.428 nan 8.270 nan 0.000 0.442 111 Y N -0.935 119.304 120.300 -0.102 0.000 2.466 111 Y HA 0.200 4.750 4.550 0.000 0.000 0.272 111 Y C 1.268 177.083 175.900 -0.141 0.000 1.169 111 Y CA 0.570 58.578 58.100 -0.153 0.000 1.285 111 Y CB 0.720 39.031 38.460 -0.248 0.000 1.078 111 Y HN 0.312 nan 8.280 nan 0.000 0.523 112 G N 0.405 109.225 108.800 0.033 0.000 2.171 112 G HA2 -0.245 3.715 3.960 0.000 0.000 0.238 112 G HA3 -0.245 3.715 3.960 0.000 0.000 0.238 112 G C -0.339 174.583 174.900 0.036 0.000 1.039 112 G CA 0.090 45.207 45.100 0.028 0.000 0.759 112 G HN 0.094 nan 8.290 nan 0.000 0.501 113 V N 0.583 120.499 119.914 0.003 0.000 2.427 113 V HA 0.628 4.748 4.120 0.000 0.000 0.268 113 V C 0.954 177.092 176.094 0.074 0.000 1.046 113 V CA 0.338 62.590 62.300 -0.081 0.000 0.970 113 V CB 0.729 32.368 31.823 -0.307 0.000 1.001 113 V HN 1.046 nan 8.190 nan 0.000 0.476 114 A N 3.587 126.580 122.820 0.288 0.000 2.284 114 A HA 0.549 4.869 4.320 0.000 0.000 0.317 114 A C 1.011 178.684 177.584 0.148 0.000 1.120 114 A CA -0.514 51.615 52.037 0.153 0.000 0.900 114 A CB 0.443 19.480 19.000 0.062 0.000 1.319 114 A HN 0.695 nan 8.150 nan 0.000 0.494 115 D N 0.428 120.931 120.400 0.172 0.000 2.133 115 D HA -0.159 4.481 4.640 0.000 0.000 0.192 115 D C 1.954 178.340 176.300 0.142 0.000 1.001 115 D CA 2.170 56.296 54.000 0.210 0.000 0.844 115 D CB -0.728 40.142 40.800 0.117 0.000 0.944 115 D HN 0.661 nan 8.370 nan 0.000 0.447 116 G N 0.019 108.813 108.800 -0.010 0.000 2.476 116 G HA2 -0.307 3.653 3.960 0.000 0.000 0.218 116 G HA3 -0.307 3.653 3.960 0.000 0.000 0.218 116 G C 1.333 176.203 174.900 -0.049 0.000 1.164 116 G CA 1.284 46.336 45.100 -0.081 0.000 0.768 116 G HN 0.417 nan 8.290 nan 0.000 0.560 117 H N -0.769 118.311 119.070 0.017 0.000 2.353 117 H HA 0.027 4.583 4.556 0.000 0.000 0.300 117 H C 2.342 177.675 175.328 0.009 0.000 1.090 117 H CA 1.407 57.431 56.048 -0.039 0.000 1.327 117 H CB -0.234 29.426 29.762 -0.170 0.000 1.383 117 H HN 0.432 nan 8.280 nan 0.000 0.508 118 F N 1.023 121.097 119.950 0.206 0.000 2.186 118 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 118 F C 2.272 178.234 175.800 0.269 0.000 1.090 118 F CA 0.967 59.090 58.000 0.204 0.000 1.307 118 F CB 0.072 39.133 39.000 0.101 0.000 1.019 118 F HN 0.232 nan 8.300 nan 0.000 0.489 119 E N -0.182 120.235 120.200 0.363 0.000 2.046 119 E HA -0.147 4.203 4.350 0.000 0.000 0.190 119 E C 2.315 179.044 176.600 0.215 0.000 0.982 119 E CA 1.206 57.765 56.400 0.266 0.000 0.800 119 E CB -0.361 29.436 29.700 0.162 0.000 0.756 119 E HN 0.148 nan 8.360 nan 0.000 0.449 120 V N 1.409 121.421 119.914 0.162 0.000 2.343 120 V HA -0.250 3.870 4.120 0.000 0.000 0.247 120 V C 2.271 178.473 176.094 0.179 0.000 1.051 120 V CA 2.142 64.528 62.300 0.144 0.000 1.036 120 V CB -0.607 31.277 31.823 0.103 0.000 0.654 120 V HN 0.354 nan 8.190 nan 0.000 0.451 121 T N 0.069 114.717 114.554 0.156 0.000 2.788 121 T HA -0.102 4.248 4.350 0.000 0.000 0.268 121 T C 1.880 176.582 174.700 0.002 0.000 1.044 121 T CA 1.444 63.602 62.100 0.096 0.000 1.139 121 T CB -0.565 68.371 68.868 0.114 0.000 0.867 121 T HN 0.622 nan 8.240 nan 0.000 0.454 122 G N 0.523 109.275 108.800 -0.080 0.000 2.418 122 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 122 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 122 G C 1.347 176.141 174.900 -0.177 0.000 1.158 122 G CA 0.387 45.177 45.100 -0.516 0.000 0.771 122 G HN 0.480 nan 8.290 nan 0.000 0.545 123 F N 2.379 122.278 119.950 -0.086 0.000 2.102 123 F HA 0.040 4.567 4.527 0.000 0.000 0.298 123 F C 2.807 178.566 175.800 -0.069 0.000 1.105 123 F CA 1.550 59.524 58.000 -0.045 0.000 1.239 123 F CB -0.252 38.749 39.000 0.002 0.000 0.991 123 F HN 0.220 nan 8.300 nan 0.000 0.474 124 A N 0.308 123.177 122.820 0.081 0.000 1.933 124 A HA -0.178 4.142 4.320 0.000 0.000 0.218 124 A C 2.097 179.574 177.584 -0.179 0.000 1.175 124 A CA 1.685 53.730 52.037 0.014 0.000 0.628 124 A CB -1.259 17.848 19.000 0.178 0.000 0.814 124 A HN 0.525 nan 8.150 nan 0.000 0.444 125 L N -0.101 120.946 121.223 -0.295 0.000 1.989 125 L HA -0.164 4.176 4.340 0.000 0.000 0.211 125 L C 2.327 178.840 176.870 -0.595 0.000 1.071 125 L CA 1.932 56.308 54.840 -0.773 0.000 0.749 125 L CB -0.514 41.039 42.059 -0.844 0.000 0.890 125 L HN 0.425 nan 8.230 nan 0.000 0.431 126 L N -0.911 120.060 121.223 -0.420 0.000 2.056 126 L HA -0.162 4.178 4.340 0.000 0.000 0.207 126 L C 2.554 179.181 176.870 -0.404 0.000 1.078 126 L CA 1.246 55.923 54.840 -0.272 0.000 0.749 126 L CB -0.758 41.241 42.059 -0.100 0.000 0.901 126 L HN 0.345 nan 8.230 nan 0.000 0.433 127 E N -0.322 119.571 120.200 -0.511 0.000 2.204 127 E HA -0.145 4.205 4.350 0.000 0.000 0.194 127 E C 2.093 178.438 176.600 -0.425 0.000 0.989 127 E CA 1.544 57.639 56.400 -0.509 0.000 0.824 127 E CB -0.051 29.350 29.700 -0.498 0.000 0.756 127 E HN 0.484 nan 8.360 nan 0.000 0.477 128 T N 1.479 115.809 114.554 -0.373 0.000 2.942 128 T HA -0.039 4.311 4.350 0.000 0.000 0.265 128 T C 1.902 176.411 174.700 -0.319 0.000 1.062 128 T CA 0.371 62.300 62.100 -0.286 0.000 1.139 128 T CB 0.090 68.802 68.868 -0.260 0.000 0.883 128 T HN 0.057 nan 8.240 nan 0.000 0.468 129 I N 1.732 122.065 120.570 -0.395 0.000 2.252 129 I HA -0.092 4.078 4.170 0.000 0.000 0.245 129 I C 2.379 178.244 176.117 -0.419 0.000 1.102 129 I CA 1.377 62.468 61.300 -0.348 0.000 1.385 129 I CB -1.029 36.763 38.000 -0.346 0.000 1.064 129 I HN 0.283 nan 8.210 nan 0.000 0.414 130 K N 1.582 121.491 120.400 -0.818 0.000 1.991 130 K HA -0.220 4.100 4.320 0.000 0.000 0.212 130 K C 1.984 178.225 176.600 -0.599 0.000 1.049 130 K CA 1.869 57.432 56.287 -1.207 0.000 0.932 130 K CB -0.126 31.394 32.500 -1.632 0.000 0.717 130 K HN 0.253 nan 8.250 nan 0.000 0.441 131 E N -0.194 119.739 120.200 -0.445 0.000 2.086 131 E HA -0.243 4.107 4.350 0.000 0.000 0.200 131 E C 1.897 178.380 176.600 -0.196 0.000 1.012 131 E CA 1.614 57.853 56.400 -0.267 0.000 0.812 131 E CB -0.180 29.397 29.700 -0.205 0.000 0.743 131 E HN 0.525 nan 8.360 nan 0.000 0.453 132 A N 0.300 123.006 122.820 -0.189 0.000 2.081 132 A HA 0.055 4.375 4.320 0.000 0.000 0.214 132 A C 0.967 178.490 177.584 -0.101 0.000 1.158 132 A CA -0.028 51.931 52.037 -0.130 0.000 0.724 132 A CB 0.101 19.025 19.000 -0.127 0.000 0.826 132 A HN 0.097 nan 8.150 nan 0.000 0.463 133 L N 0.629 121.792 121.223 -0.101 0.000 2.375 133 L HA 0.432 4.772 4.340 0.000 0.000 0.271 133 L C -2.437 174.429 176.870 -0.007 0.000 1.107 133 L CA -2.187 52.640 54.840 -0.021 0.000 0.806 133 L CB 0.501 42.596 42.059 0.061 0.000 1.146 133 L HN -0.054 nan 8.230 nan 0.000 0.447 134 P HA 0.058 nan 4.420 nan 0.000 0.264 134 P C 0.018 177.353 177.300 0.058 0.000 1.193 134 P CA 0.200 63.314 63.100 0.024 0.000 0.763 134 P CB 0.630 32.347 31.700 0.029 0.000 0.810 135 A N 4.148 126.992 122.820 0.040 0.000 1.958 135 A HA -0.262 4.058 4.320 0.000 0.000 0.221 135 A C 1.646 179.300 177.584 0.116 0.000 1.178 135 A CA 2.349 54.430 52.037 0.072 0.000 0.642 135 A CB -1.258 17.765 19.000 0.039 0.000 0.816 135 A HN 0.670 nan 8.150 nan 0.000 0.453 136 D N -1.549 118.899 120.400 0.081 0.000 2.363 136 D HA -0.029 4.611 4.640 0.000 0.000 0.220 136 D C 1.502 177.854 176.300 0.087 0.000 0.994 136 D CA 0.797 54.841 54.000 0.074 0.000 0.890 136 D CB -0.353 40.474 40.800 0.045 0.000 0.906 136 D HN 0.507 nan 8.370 nan 0.000 0.530 137 M N -1.099 118.572 119.600 0.118 0.000 2.501 137 M HA 0.100 4.580 4.480 0.000 0.000 0.261 137 M C 0.543 176.952 176.300 0.182 0.000 1.129 137 M CA -0.109 55.268 55.300 0.128 0.000 1.126 137 M CB 0.319 32.997 32.600 0.131 0.000 1.359 137 M HN 0.174 nan 8.290 nan 0.000 0.471 138 W N 2.778 124.090 121.300 0.020 0.000 2.238 138 W HA 0.291 4.951 4.660 -0.000 0.000 0.321 138 W C -0.251 176.280 176.519 0.020 0.000 1.293 138 W CA 0.427 57.784 57.345 0.019 0.000 1.204 138 W CB 0.844 30.302 29.460 -0.005 0.000 1.167 138 W HN 0.121 nan 8.180 nan 0.000 0.553 139 S N 4.084 119.347 115.700 -0.728 0.000 2.643 139 S HA 0.213 4.683 4.470 0.000 0.000 0.270 139 S C -0.152 173.976 174.600 -0.786 0.000 1.166 139 S CA -0.854 57.001 58.200 -0.575 0.000 0.815 139 S CB 1.376 64.421 63.200 -0.258 0.000 1.139 139 S HN 0.432 nan 8.310 nan 0.000 0.472 140 L N 1.270 122.241 121.223 -0.420 0.000 2.083 140 L HA 0.113 4.453 4.340 0.000 0.000 0.209 140 L C 2.446 179.166 176.870 -0.250 0.000 1.083 140 L CA 2.009 56.670 54.840 -0.298 0.000 0.752 140 L CB -1.230 40.744 42.059 -0.142 0.000 0.899 140 L HN 0.854 nan 8.230 nan 0.000 0.433 141 E N -0.979 119.092 120.200 -0.215 0.000 2.106 141 E HA -0.242 4.108 4.350 0.000 0.000 0.192 141 E C 2.193 178.700 176.600 -0.154 0.000 0.984 141 E CA 1.353 57.663 56.400 -0.152 0.000 0.806 141 E CB -0.159 29.466 29.700 -0.124 0.000 0.750 141 E HN 0.519 nan 8.360 nan 0.000 0.458 142 M N 0.376 119.842 119.600 -0.223 0.000 2.200 142 M HA -0.146 4.334 4.480 0.000 0.000 0.265 142 M C 2.293 178.555 176.300 -0.065 0.000 1.066 142 M CA 1.114 56.343 55.300 -0.119 0.000 1.127 142 M CB 0.005 32.565 32.600 -0.068 0.000 1.379 142 M HN -0.100 nan 8.290 nan 0.000 0.420 143 K N 0.522 120.688 120.400 -0.389 0.000 2.020 143 K HA -0.233 4.087 4.320 0.000 0.000 0.212 143 K C 1.813 178.439 176.600 0.044 0.000 1.050 143 K CA 1.777 57.936 56.287 -0.212 0.000 0.929 143 K CB -0.046 32.257 32.500 -0.328 0.000 0.714 143 K HN 0.271 nan 8.250 nan 0.000 0.443 144 K N -0.238 120.159 120.400 -0.005 0.000 2.097 144 K HA -0.124 4.196 4.320 0.000 0.000 0.206 144 K C 2.149 178.824 176.600 0.124 0.000 1.049 144 K CA 1.110 57.432 56.287 0.058 0.000 0.933 144 K CB -0.112 32.399 32.500 0.018 0.000 0.717 144 K HN 0.259 nan 8.250 nan 0.000 0.442 145 A N 0.506 123.390 122.820 0.108 0.000 1.873 145 A HA -0.161 4.159 4.320 0.000 0.000 0.215 145 A C 1.812 179.483 177.584 0.145 0.000 1.186 145 A CA 1.111 53.237 52.037 0.148 0.000 0.616 145 A CB -0.833 18.159 19.000 -0.013 0.000 0.823 145 A HN 0.417 nan 8.150 nan 0.000 0.442 146 W N -0.377 120.991 121.300 0.113 0.000 2.388 146 W HA 0.052 4.712 4.660 -0.000 0.000 0.294 146 W C 2.721 179.289 176.519 0.083 0.000 1.212 146 W CA 1.243 58.643 57.345 0.092 0.000 1.271 146 W CB -0.054 29.450 29.460 0.075 0.000 1.126 146 W HN 0.387 nan 8.180 nan 0.000 0.535 147 A N -0.183 122.819 122.820 0.303 0.000 1.930 147 A HA -0.172 4.148 4.320 0.000 0.000 0.217 147 A C 1.940 179.633 177.584 0.181 0.000 1.175 147 A CA 1.520 53.691 52.037 0.224 0.000 0.627 147 A CB -0.461 18.639 19.000 0.167 0.000 0.815 147 A HN 0.119 nan 8.150 nan 0.000 0.443 148 E N -0.014 120.263 120.200 0.127 0.000 2.016 148 E HA -0.073 4.277 4.350 0.000 0.000 0.190 148 E C 2.473 179.011 176.600 -0.103 0.000 0.985 148 E CA 1.239 57.656 56.400 0.028 0.000 0.802 148 E CB -0.742 29.001 29.700 0.073 0.000 0.762 148 E HN 0.467 nan 8.360 nan 0.000 0.448 149 A N 0.656 123.359 122.820 -0.194 0.000 1.927 149 A HA -0.254 4.066 4.320 0.000 0.000 0.220 149 A C 2.224 179.737 177.584 -0.119 0.000 1.185 149 A CA 1.955 53.823 52.037 -0.282 0.000 0.639 149 A CB -1.008 17.808 19.000 -0.308 0.000 0.820 149 A HN 0.411 nan 8.150 nan 0.000 0.451 150 Y N 1.820 122.078 120.300 -0.070 0.000 2.163 150 Y HA -0.224 4.326 4.550 0.000 0.000 0.288 150 Y C 2.941 178.795 175.900 -0.076 0.000 1.136 150 Y CA 2.051 60.129 58.100 -0.037 0.000 1.147 150 Y CB -0.556 37.929 38.460 0.041 0.000 0.987 150 Y HN 0.444 nan 8.280 nan 0.000 0.509 151 S N -0.299 115.378 115.700 -0.038 0.000 2.383 151 S HA -0.257 4.213 4.470 0.000 0.000 0.229 151 S C 1.801 176.261 174.600 -0.234 0.000 1.030 151 S CA 1.489 59.606 58.200 -0.138 0.000 1.002 151 S CB -0.541 62.658 63.200 -0.001 0.000 0.829 151 S HN 0.567 nan 8.310 nan 0.000 0.467 152 Q N 0.400 120.070 119.800 -0.216 0.000 2.187 152 Q HA 0.161 4.501 4.340 0.000 0.000 0.199 152 Q C 2.227 178.071 176.000 -0.260 0.000 0.957 152 Q CA 0.751 56.421 55.803 -0.221 0.000 0.857 152 Q CB -0.610 27.992 28.738 -0.226 0.000 0.929 152 Q HN 0.563 nan 8.270 nan 0.000 0.453 153 L N 0.243 121.283 121.223 -0.305 0.000 2.056 153 L HA -0.107 4.233 4.340 0.000 0.000 0.207 153 L C 2.131 178.750 176.870 -0.420 0.000 1.078 153 L CA 1.329 55.977 54.840 -0.319 0.000 0.749 153 L CB -0.587 41.296 42.059 -0.294 0.000 0.901 153 L HN -0.083 nan 8.230 nan 0.000 0.433 154 V N -0.041 119.518 119.914 -0.593 0.000 2.427 154 V HA -0.236 3.884 4.120 0.000 0.000 0.248 154 V C 2.777 178.522 176.094 -0.582 0.000 1.051 154 V CA 1.414 63.240 62.300 -0.791 0.000 1.048 154 V CB -1.202 30.076 31.823 -0.908 0.000 0.666 154 V HN 0.596 nan 8.190 nan 0.000 0.456 155 A N 0.142 122.734 122.820 -0.380 0.000 1.902 155 A HA -0.134 4.186 4.320 0.000 0.000 0.217 155 A C 2.433 179.890 177.584 -0.211 0.000 1.181 155 A CA 2.086 53.971 52.037 -0.254 0.000 0.623 155 A CB -0.773 18.117 19.000 -0.184 0.000 0.818 155 A HN 0.562 nan 8.150 nan 0.000 0.443 156 A N -0.149 122.547 122.820 -0.205 0.000 1.933 156 A HA -0.061 4.259 4.320 0.000 0.000 0.218 156 A C 2.110 179.610 177.584 -0.140 0.000 1.175 156 A CA 1.517 53.464 52.037 -0.151 0.000 0.628 156 A CB -0.573 18.343 19.000 -0.140 0.000 0.814 156 A HN 0.518 nan 8.150 nan 0.000 0.444 157 I N -0.768 119.681 120.570 -0.202 0.000 2.286 157 I HA -0.224 3.946 4.170 0.000 0.000 0.245 157 I C 2.342 178.396 176.117 -0.104 0.000 1.104 157 I CA 1.369 62.583 61.300 -0.144 0.000 1.397 157 I CB -0.325 37.548 38.000 -0.212 0.000 1.072 157 I HN 0.256 nan 8.210 nan 0.000 0.417 158 K N 0.472 120.756 120.400 -0.194 0.000 2.211 158 K HA -0.211 4.109 4.320 0.000 0.000 0.204 158 K C 2.201 178.778 176.600 -0.037 0.000 1.047 158 K CA 1.077 57.308 56.287 -0.092 0.000 0.935 158 K CB -0.148 32.270 32.500 -0.137 0.000 0.728 158 K HN 0.025 nan 8.250 nan 0.000 0.452 159 R N 1.377 121.842 120.500 -0.059 0.000 2.152 159 R HA -0.078 4.262 4.340 0.000 0.000 0.232 159 R C 1.077 177.371 176.300 -0.010 0.000 1.117 159 R CA 1.258 57.337 56.100 -0.035 0.000 0.981 159 R CB 0.099 30.369 30.300 -0.049 0.000 0.870 159 R HN 0.072 nan 8.270 nan 0.000 0.451 160 E N -0.796 119.404 120.200 0.001 0.000 2.444 160 E HA 0.069 4.419 4.350 0.000 0.000 0.191 160 E C 0.478 177.107 176.600 0.048 0.000 1.041 160 E CA 0.243 56.656 56.400 0.023 0.000 0.883 160 E CB 0.368 30.085 29.700 0.028 0.000 1.024 160 E HN 0.416 nan 8.360 nan 0.000 0.470 161 M N -0.257 119.375 119.600 0.054 0.000 2.346 161 M HA 0.174 4.654 4.480 0.000 0.000 0.280 161 M C 0.097 176.431 176.300 0.058 0.000 1.075 161 M CA 0.327 55.675 55.300 0.080 0.000 0.989 161 M CB 0.652 33.327 32.600 0.125 0.000 1.447 161 M HN -0.253 nan 8.290 nan 0.000 0.511 162 K N 0.064 120.486 120.400 0.037 0.000 2.509 162 K HA 0.568 4.888 4.320 0.000 0.000 0.266 162 K C -2.722 173.889 176.600 0.018 0.000 0.987 162 K CA -1.789 54.515 56.287 0.027 0.000 0.868 162 K CB 1.421 33.934 32.500 0.021 0.000 1.421 162 K HN -0.240 nan 8.250 nan 0.000 0.444 163 P HA -0.027 nan 4.420 nan 0.000 0.268 163 P C -0.194 177.110 177.300 0.006 0.000 1.208 163 P CA 0.232 63.338 63.100 0.010 0.000 0.777 163 P CB 0.461 32.166 31.700 0.008 0.000 0.875 164 D N 0.526 120.929 120.400 0.004 0.000 2.312 164 D HA 0.009 4.649 4.640 0.000 0.000 0.211 164 D C 0.698 176.997 176.300 -0.002 0.000 0.964 164 D CA 0.567 54.567 54.000 0.000 0.000 0.877 164 D CB 0.020 40.820 40.800 0.000 0.000 0.924 164 D HN 0.435 nan 8.370 nan 0.000 0.515 165 A N 0.000 122.820 122.820 -0.001 0.000 2.254 165 A HA 0.000 4.320 4.320 0.000 0.000 0.244 165 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 165 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 165 A HN 0.000 nan 8.150 nan 0.000 0.486