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 3pdm_1_P DATA FIRST_RESID 1 DATA SEQUENCE PYLNLTPLNL IYTSGTFAPY DVFLEILVKS RSNSFQTQAG RDTLREQLIN DATA SEQUENCE SLQIVANLNT RYPLLGFYVW VRNPTLAPVF EALLRATDTK NRIIEVEEES DATA SEQUENCE RPTTAETLNA TQRVDDATVA IHKEIDNILL LLQGGTAVYD RTAFEVASGL DATA SEQUENCE SWADPTTTST TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.342 177.300 0.070 0.000 1.155 1 P CA 0.000 63.060 63.100 -0.067 0.000 0.800 1 P CB 0.000 31.681 31.700 -0.031 0.000 0.726 2 Y N 5.931 126.536 120.300 0.507 0.000 2.683 2 Y HA -0.158 nan 4.550 nan 0.000 0.340 2 Y C -2.038 174.022 175.900 0.267 0.000 1.245 2 Y CA 1.300 59.770 58.100 0.617 0.000 1.485 2 Y CB 0.750 39.610 38.460 0.667 0.000 1.328 2 Y HN -0.408 8.477 8.280 1.008 0.000 0.603 3 L N 5.115 126.337 121.223 -0.002 0.000 2.260 3 L HA 0.198 nan 4.340 nan 0.000 0.265 3 L C -0.649 176.199 176.870 -0.037 0.000 1.015 3 L CA -1.279 53.581 54.840 0.034 0.000 0.826 3 L CB 2.488 44.533 42.059 -0.023 0.000 1.373 3 L HN -0.271 7.695 8.230 -0.279 0.096 0.450 4 N N -0.999 117.752 118.700 0.085 0.000 2.696 4 N HA 0.071 nan 4.740 nan 0.000 0.308 4 N C 0.115 175.672 175.510 0.079 0.000 1.915 4 N CA -0.491 52.636 53.050 0.129 0.000 0.906 4 N CB -0.306 38.314 38.487 0.222 0.000 1.284 4 N HN -0.094 8.339 8.380 0.089 0.000 0.488 5 L N -2.325 118.909 121.223 0.019 0.000 2.701 5 L HA -0.444 nan 4.340 nan 0.000 0.245 5 L C 0.801 177.691 176.870 0.033 0.000 2.082 5 L CA 2.078 56.925 54.840 0.013 0.000 0.826 5 L CB -0.190 41.864 42.059 -0.009 0.000 1.551 5 L HN 0.004 8.215 8.230 -0.032 0.000 0.398 6 T N -8.465 106.117 114.554 0.046 0.000 2.598 6 T HA 0.375 nan 4.350 nan 0.000 0.289 6 T C -2.277 172.453 174.700 0.050 0.000 1.056 6 T CA -1.802 60.322 62.100 0.041 0.000 1.088 6 T CB -0.455 68.427 68.868 0.024 0.000 1.519 6 T HN -0.622 7.653 8.240 0.059 0.000 0.488 7 P HA -0.210 nan 4.420 nan 0.000 0.221 7 P C -1.302 176.011 177.300 0.023 0.000 1.142 7 P CA 2.011 65.128 63.100 0.028 0.000 0.804 7 P CB -0.036 31.674 31.700 0.016 0.000 0.756 8 L N -2.636 118.612 121.223 0.042 0.000 2.345 8 L HA 0.249 nan 4.340 nan 0.000 0.274 8 L C -0.940 176.040 176.870 0.183 0.000 0.999 8 L CA -1.062 53.803 54.840 0.041 0.000 0.849 8 L CB -1.086 41.001 42.059 0.047 0.000 1.220 8 L HN -0.540 7.643 8.230 0.053 0.078 0.422 9 N N 2.076 120.923 118.700 0.245 0.000 2.464 9 N HA -0.102 nan 4.740 nan 0.000 0.310 9 N C -0.505 175.234 175.510 0.382 0.000 1.543 9 N CA 1.700 55.042 53.050 0.487 0.000 3.028 9 N CB 1.257 39.896 38.487 0.254 0.000 1.702 9 N HN 0.303 8.725 8.380 0.070 0.000 1.141 10 L N -0.229 121.124 121.223 0.217 0.000 2.855 10 L HA 0.026 nan 4.340 nan 0.000 0.257 10 L C -0.060 176.912 176.870 0.170 0.000 1.206 10 L CA 1.418 56.372 54.840 0.191 0.000 1.042 10 L CB -2.515 39.618 42.059 0.124 0.000 1.321 10 L HN 0.054 8.379 8.230 0.158 0.000 0.417 11 I N -1.066 119.626 120.570 0.202 0.000 3.861 11 I HA 0.114 nan 4.170 nan 0.000 0.267 11 I C -0.385 175.951 176.117 0.366 0.000 0.933 11 I CA 0.595 61.976 61.300 0.135 0.000 2.302 11 I CB 1.342 39.224 38.000 -0.196 0.000 1.574 11 I HN -0.049 8.221 8.210 0.325 0.135 0.472 12 Y N -0.539 119.921 120.300 0.266 0.000 2.530 12 Y HA 0.172 nan 4.550 nan 0.000 0.340 12 Y C -1.181 175.038 175.900 0.532 0.000 1.247 12 Y CA -2.370 55.934 58.100 0.340 0.000 1.727 12 Y CB -3.078 35.539 38.460 0.262 0.000 1.613 12 Y HN -0.040 8.287 8.280 0.079 0.000 0.464 13 T N -1.960 113.105 114.554 0.851 0.000 3.523 13 T HA 0.036 nan 4.350 nan 0.000 0.288 13 T C -0.293 174.998 174.700 0.984 0.000 0.849 13 T CA 0.368 63.083 62.100 1.025 0.000 0.961 13 T CB 1.211 70.519 68.868 0.732 0.000 1.179 13 T HN -0.227 8.450 8.240 0.772 0.027 0.598 14 S N 3.175 119.326 115.700 0.751 0.000 2.767 14 S HA 0.373 nan 4.470 nan 0.000 0.300 14 S C 0.174 175.145 174.600 0.618 0.000 1.123 14 S CA -1.029 57.474 58.200 0.505 0.000 0.992 14 S CB 1.240 64.621 63.200 0.302 0.000 1.138 14 S HN -0.234 8.355 8.310 0.644 0.107 0.550 15 G N 0.769 109.740 108.800 0.284 0.000 2.390 15 G HA2 -0.251 nan 3.960 nan 0.000 0.265 15 G HA3 -0.251 nan 3.960 nan 0.000 0.265 15 G C -0.432 174.682 174.900 0.356 0.000 0.614 15 G CA 1.760 47.000 45.100 0.232 0.000 1.967 15 G HN 0.254 8.637 8.290 0.156 0.000 0.559 16 T N -0.748 114.180 114.554 0.624 0.000 3.040 16 T HA 0.345 nan 4.350 nan 0.000 0.266 16 T C -1.537 173.421 174.700 0.431 0.000 1.005 16 T CA 0.155 62.559 62.100 0.506 0.000 0.906 16 T CB 0.458 69.624 68.868 0.497 0.000 1.082 16 T HN 0.165 9.010 8.240 1.104 0.058 0.531 17 F N -2.962 116.933 119.950 -0.090 0.000 2.985 17 F HA 0.827 nan 4.527 nan 0.000 0.322 17 F C -2.594 172.985 175.800 -0.367 0.000 1.187 17 F CA -3.727 54.052 58.000 -0.369 0.000 0.910 17 F CB 1.259 39.865 39.000 -0.658 0.000 1.411 17 F HN -0.723 7.885 8.300 0.655 0.085 0.492 18 A N -3.700 118.818 122.820 -0.503 0.000 3.539 18 A HA 0.095 nan 4.320 nan 0.000 0.105 18 A C -2.770 174.302 177.584 -0.855 0.000 1.305 18 A CA 1.122 52.710 52.037 -0.747 0.000 1.242 18 A CB -1.051 17.699 19.000 -0.417 0.000 0.927 18 A HN -0.135 7.731 8.150 -0.475 0.000 0.434 19 P HA 0.623 nan 4.420 nan 0.000 0.348 19 P C -1.420 175.848 177.300 -0.053 0.000 1.208 19 P CA -0.686 62.182 63.100 -0.386 0.000 0.780 19 P CB 1.509 32.925 31.700 -0.472 0.000 1.684 20 Y N -1.736 118.522 120.300 -0.070 0.000 2.898 20 Y HA 0.042 nan 4.550 nan 0.000 0.123 20 Y C 1.014 176.968 175.900 0.090 0.000 0.900 20 Y CA 1.405 59.572 58.100 0.111 0.000 1.879 20 Y CB 0.941 39.409 38.460 0.013 0.000 1.237 20 Y HN 0.045 8.252 8.280 -0.123 0.000 0.256 21 D N -1.389 119.119 120.400 0.180 0.000 2.378 21 D HA -0.153 nan 4.640 nan 0.000 0.222 21 D C 1.511 177.776 176.300 -0.057 0.000 0.980 21 D CA 2.295 56.329 54.000 0.057 0.000 0.907 21 D CB -1.426 39.389 40.800 0.024 0.000 0.899 21 D HN 0.198 8.695 8.370 0.212 0.000 0.527 22 V N -3.544 116.204 119.914 -0.276 0.000 2.271 22 V HA -0.313 nan 4.120 nan 0.000 0.221 22 V C 1.405 177.327 176.094 -0.286 0.000 0.991 22 V CA 2.599 64.630 62.300 -0.448 0.000 1.008 22 V CB -0.683 30.640 31.823 -0.834 0.000 0.653 22 V HN -0.347 7.561 8.190 -0.312 0.095 0.473 23 F N -1.555 118.370 119.950 -0.041 0.000 2.176 23 F HA -0.352 nan 4.527 nan 0.000 0.301 23 F C 1.341 177.139 175.800 -0.004 0.000 1.071 23 F CA 0.906 58.883 58.000 -0.038 0.000 1.289 23 F CB -1.875 37.079 39.000 -0.076 0.000 1.028 23 F HN -0.273 7.018 8.300 -1.682 0.000 0.494 24 L N -2.533 118.946 121.223 0.428 0.000 1.952 24 L HA -0.514 nan 4.340 nan 0.000 0.231 24 L C 2.739 179.691 176.870 0.137 0.000 1.088 24 L CA 2.593 57.578 54.840 0.240 0.000 0.802 24 L CB -0.891 41.278 42.059 0.183 0.000 0.903 24 L HN -0.725 7.821 8.230 0.569 0.026 0.439 25 E N -1.742 118.509 120.200 0.086 0.000 2.110 25 E HA -0.257 nan 4.350 nan 0.000 0.193 25 E C 2.309 178.940 176.600 0.052 0.000 0.988 25 E CA 3.036 59.468 56.400 0.053 0.000 0.804 25 E CB -0.070 29.644 29.700 0.023 0.000 0.745 25 E HN -0.792 7.612 8.360 0.074 0.000 0.458 26 I N -0.949 119.652 120.570 0.052 0.000 3.441 26 I HA -0.282 nan 4.170 nan 0.000 0.316 26 I C 0.731 176.901 176.117 0.089 0.000 1.214 26 I CA 2.115 63.442 61.300 0.045 0.000 1.226 26 I CB -1.137 36.868 38.000 0.009 0.000 0.993 26 I HN -0.061 8.129 8.210 0.048 0.049 0.563 27 L N -2.291 118.993 121.223 0.102 0.000 2.854 27 L HA 0.046 nan 4.340 nan 0.000 0.249 27 L C 0.538 177.475 176.870 0.113 0.000 1.091 27 L CA 1.127 56.037 54.840 0.117 0.000 0.935 27 L CB 1.167 43.298 42.059 0.120 0.000 1.367 27 L HN -0.902 7.165 8.230 0.097 0.221 0.524 28 V N -1.105 118.861 119.914 0.087 0.000 2.575 28 V HA -0.190 nan 4.120 nan 0.000 0.242 28 V C 1.081 177.212 176.094 0.062 0.000 1.045 28 V CA 2.351 64.697 62.300 0.077 0.000 1.065 28 V CB -0.180 31.677 31.823 0.057 0.000 0.717 28 V HN 0.151 8.262 8.190 0.079 0.126 0.467 29 K N -2.204 118.217 120.400 0.036 0.000 2.410 29 K HA 0.014 nan 4.320 nan 0.000 0.200 29 K C 0.716 177.300 176.600 -0.026 0.000 1.023 29 K CA 0.967 57.257 56.287 0.005 0.000 1.149 29 K CB 0.113 32.611 32.500 -0.004 0.000 0.859 29 K HN -0.090 8.183 8.250 0.039 0.000 0.514 30 S N -1.678 114.013 115.700 -0.014 0.000 2.505 30 S HA 0.023 nan 4.470 nan 0.000 0.216 30 S C 0.132 174.631 174.600 -0.168 0.000 1.018 30 S CA 1.298 59.455 58.200 -0.072 0.000 0.911 30 S CB 0.684 63.889 63.200 0.008 0.000 0.818 30 S HN 0.005 8.235 8.310 0.033 0.101 0.497 31 R N -0.693 119.818 120.500 0.019 0.000 2.334 31 R HA 0.142 nan 4.340 nan 0.000 0.216 31 R C 0.581 176.891 176.300 0.015 0.000 0.905 31 R CA 0.761 56.976 56.100 0.192 0.000 1.064 31 R CB 0.229 30.764 30.300 0.393 0.000 1.046 31 R HN 0.061 8.212 8.270 0.064 0.157 0.508 32 S N -0.194 115.471 115.700 -0.059 0.000 2.906 32 S HA -0.061 nan 4.470 nan 0.000 0.234 32 S C -0.894 173.645 174.600 -0.102 0.000 0.973 32 S CA 0.905 59.074 58.200 -0.051 0.000 1.036 32 S CB -1.535 61.639 63.200 -0.043 0.000 0.798 32 S HN 0.191 8.351 8.310 -0.073 0.107 0.498 33 N N 0.765 119.358 118.700 -0.179 0.000 2.476 33 N HA 0.119 nan 4.740 nan 0.000 0.162 33 N C -1.956 173.430 175.510 -0.208 0.000 1.860 33 N CA -0.192 52.732 53.050 -0.209 0.000 1.352 33 N CB 1.504 39.814 38.487 -0.295 0.000 1.398 33 N HN -0.410 7.720 8.380 -0.198 0.131 0.580 34 S N -0.739 114.731 115.700 -0.384 0.000 2.567 34 S HA 0.177 nan 4.470 nan 0.000 0.270 34 S C -1.296 173.017 174.600 -0.477 0.000 1.152 34 S CA -0.506 57.571 58.200 -0.204 0.000 0.835 34 S CB 1.571 64.760 63.200 -0.020 0.000 1.115 34 S HN -0.128 7.862 8.310 -0.533 0.000 0.459 35 F N -0.868 118.983 119.950 -0.166 0.000 2.680 35 F HA 0.215 nan 4.527 nan 0.000 0.290 35 F C 1.323 177.117 175.800 -0.010 0.000 1.114 35 F CA 0.701 58.612 58.000 -0.149 0.000 1.333 35 F CB 0.990 39.767 39.000 -0.372 0.000 1.091 35 F HN 0.407 8.900 8.300 0.321 0.000 0.606 36 Q N -0.891 119.047 119.800 0.230 0.000 1.978 36 Q HA -0.424 nan 4.340 nan 0.000 0.211 36 Q C 0.899 176.948 176.000 0.080 0.000 1.013 36 Q CA 2.733 58.631 55.803 0.158 0.000 0.869 36 Q CB -0.201 28.618 28.738 0.135 0.000 0.953 36 Q HN -0.518 7.923 8.270 0.285 0.000 0.415 37 T N -3.207 111.372 114.554 0.041 0.000 2.867 37 T HA -0.243 nan 4.350 nan 0.000 0.290 37 T C 0.553 175.253 174.700 0.000 0.000 1.025 37 T CA 0.464 62.570 62.100 0.009 0.000 1.146 37 T CB 0.452 69.309 68.868 -0.019 0.000 1.024 37 T HN -0.386 7.882 8.240 0.046 0.000 0.519 38 Q N 2.990 122.791 119.800 0.002 0.000 2.522 38 Q HA -0.349 nan 4.340 nan 0.000 0.216 38 Q C 0.872 176.863 176.000 -0.014 0.000 0.986 38 Q CA 2.161 57.963 55.803 -0.000 0.000 0.901 38 Q CB -0.453 28.286 28.738 0.002 0.000 0.954 38 Q HN 0.619 8.892 8.270 0.005 0.000 0.502 39 A N -1.543 121.260 122.820 -0.028 0.000 1.909 39 A HA -0.090 nan 4.320 nan 0.000 0.215 39 A C 1.576 179.119 177.584 -0.069 0.000 1.392 39 A CA 1.739 53.747 52.037 -0.048 0.000 0.599 39 A CB -0.722 18.244 19.000 -0.058 0.000 1.029 39 A HN -0.376 7.671 8.150 -0.025 0.087 0.480 40 G N -0.880 107.855 108.800 -0.109 0.000 2.839 40 G HA2 -0.494 nan 3.960 nan 0.000 0.221 40 G HA3 -0.494 nan 3.960 nan 0.000 0.221 40 G C 1.469 176.304 174.900 -0.108 0.000 1.271 40 G CA 2.175 47.165 45.100 -0.184 0.000 0.789 40 G HN 0.127 8.354 8.290 -0.105 0.000 0.659 41 R N 0.676 121.166 120.500 -0.016 0.000 2.113 41 R HA -0.375 nan 4.340 nan 0.000 0.231 41 R C 2.444 178.762 176.300 0.030 0.000 1.129 41 R CA 3.128 59.263 56.100 0.059 0.000 0.915 41 R CB -1.077 29.278 30.300 0.093 0.000 0.837 41 R HN -0.327 7.939 8.270 -0.006 0.000 0.430 42 D N 0.243 120.654 120.400 0.017 0.000 2.156 42 D HA -0.291 nan 4.640 nan 0.000 0.190 42 D C 2.251 178.549 176.300 -0.004 0.000 0.998 42 D CA 3.090 57.095 54.000 0.009 0.000 0.842 42 D CB -0.203 40.599 40.800 0.004 0.000 0.974 42 D HN 0.168 8.549 8.370 0.017 0.000 0.447 43 T N 0.945 115.487 114.554 -0.020 0.000 2.918 43 T HA -0.288 nan 4.350 nan 0.000 0.271 43 T C 2.285 176.967 174.700 -0.029 0.000 1.104 43 T CA 2.605 64.687 62.100 -0.030 0.000 1.114 43 T CB -0.833 68.008 68.868 -0.045 0.000 0.855 43 T HN -0.292 7.933 8.240 -0.026 0.000 0.518 44 L N 0.742 121.951 121.223 -0.022 0.000 1.944 44 L HA -0.425 nan 4.340 nan 0.000 0.218 44 L C 1.482 178.351 176.870 -0.001 0.000 1.075 44 L CA 3.195 58.030 54.840 -0.009 0.000 0.767 44 L CB -0.865 41.206 42.059 0.020 0.000 0.890 44 L HN -0.543 7.614 8.230 -0.020 0.061 0.434 45 R N -2.986 117.519 120.500 0.008 0.000 2.313 45 R HA -0.566 nan 4.340 nan 0.000 0.210 45 R C 1.881 178.177 176.300 -0.006 0.000 1.096 45 R CA 2.972 59.075 56.100 0.005 0.000 0.681 45 R CB -2.076 28.226 30.300 0.004 0.000 0.918 45 R HN -0.219 8.060 8.270 0.014 0.000 0.333 46 E N -0.731 119.459 120.200 -0.017 0.000 2.204 46 E HA -0.294 nan 4.350 nan 0.000 0.195 46 E C 2.631 179.206 176.600 -0.043 0.000 0.990 46 E CA 2.694 59.076 56.400 -0.030 0.000 0.821 46 E CB -0.995 28.685 29.700 -0.033 0.000 0.750 46 E HN 0.283 8.633 8.360 -0.017 0.000 0.477 47 Q N -2.665 117.111 119.800 -0.039 0.000 2.297 47 Q HA -0.281 nan 4.340 nan 0.000 0.208 47 Q C 1.264 177.230 176.000 -0.056 0.000 0.981 47 Q CA 2.472 58.242 55.803 -0.054 0.000 0.876 47 Q CB 0.174 28.885 28.738 -0.045 0.000 0.921 47 Q HN -0.203 7.935 8.270 -0.031 0.114 0.446 48 L N -6.030 115.186 121.223 -0.012 0.000 2.672 48 L HA 0.146 nan 4.340 nan 0.000 0.236 48 L C 0.995 177.877 176.870 0.020 0.000 1.092 48 L CA 0.041 54.912 54.840 0.051 0.000 0.887 48 L CB 1.496 43.613 42.059 0.097 0.000 1.168 48 L HN -0.271 7.803 8.230 -0.008 0.151 0.502 49 I N -5.787 114.774 120.570 -0.015 0.000 3.793 49 I HA -0.060 nan 4.170 nan 0.000 0.315 49 I C 0.456 176.542 176.117 -0.052 0.000 1.275 49 I CA 0.991 62.277 61.300 -0.024 0.000 1.214 49 I CB -0.074 37.917 38.000 -0.015 0.000 1.018 49 I HN -0.094 7.888 8.210 -0.018 0.217 0.439 50 N N 2.491 121.148 118.700 -0.072 0.000 2.276 50 N HA 0.033 nan 4.740 nan 0.000 0.212 50 N C -0.715 174.706 175.510 -0.148 0.000 1.127 50 N CA 1.079 54.067 53.050 -0.103 0.000 0.834 50 N CB 0.094 38.520 38.487 -0.101 0.000 1.014 50 N HN 0.138 8.343 8.380 -0.065 0.136 0.491 51 S N -2.816 112.803 115.700 -0.135 0.000 3.025 51 S HA 0.110 nan 4.470 nan 0.000 0.251 51 S C -1.380 173.161 174.600 -0.097 0.000 0.954 51 S CA -0.217 57.873 58.200 -0.183 0.000 1.092 51 S CB 0.377 63.405 63.200 -0.286 0.000 1.079 51 S HN -0.541 7.521 8.310 -0.086 0.196 0.543 52 L N -4.553 116.608 121.223 -0.104 0.000 2.409 52 L HA 0.554 nan 4.340 nan 0.000 0.262 52 L C -2.151 174.663 176.870 -0.093 0.000 1.346 52 L CA 0.258 55.056 54.840 -0.069 0.000 0.848 52 L CB -0.326 41.742 42.059 0.014 0.000 1.006 52 L HN -0.587 7.573 8.230 -0.118 0.000 0.505 53 Q N 0.533 120.214 119.800 -0.197 0.000 2.495 53 Q HA 0.336 nan 4.340 nan 0.000 0.287 53 Q C -0.880 174.941 176.000 -0.299 0.000 1.078 53 Q CA -2.799 52.888 55.803 -0.193 0.000 0.793 53 Q CB 2.803 31.432 28.738 -0.182 0.000 1.459 53 Q HN -0.199 7.895 8.270 -0.294 0.000 0.422 54 I N 1.390 121.839 120.570 -0.202 0.000 3.460 54 I HA -0.274 nan 4.170 nan 0.000 0.321 54 I C -0.591 175.324 176.117 -0.336 0.000 1.148 54 I CA 1.423 62.596 61.300 -0.213 0.000 2.244 54 I CB -2.434 35.513 38.000 -0.088 0.000 1.711 54 I HN 0.099 8.232 8.210 -0.129 0.000 1.079 55 V N 0.800 120.339 119.914 -0.625 0.000 3.093 55 V HA 0.357 nan 4.120 nan 0.000 0.320 55 V C -0.232 175.491 176.094 -0.618 0.000 1.093 55 V CA -3.421 58.490 62.300 -0.648 0.000 1.016 55 V CB 1.024 32.345 31.823 -0.837 0.000 1.096 55 V HN -0.180 7.455 8.190 -0.884 0.025 0.452 56 A N -0.406 122.214 122.820 -0.334 0.000 2.765 56 A HA -0.364 nan 4.320 nan 0.000 0.286 56 A C -0.552 176.997 177.584 -0.059 0.000 1.457 56 A CA 1.321 53.302 52.037 -0.093 0.000 0.899 56 A CB -1.573 17.558 19.000 0.218 0.000 0.983 56 A HN 0.535 8.490 8.150 -0.324 0.000 0.584 57 N N -3.749 114.907 118.700 -0.073 0.000 2.231 57 N HA -0.191 nan 4.740 nan 0.000 0.235 57 N C -0.175 175.307 175.510 -0.047 0.000 1.322 57 N CA 0.294 53.374 53.050 0.050 0.000 0.855 57 N CB 0.091 38.602 38.487 0.041 0.000 1.029 57 N HN -0.613 7.624 8.380 -0.132 0.064 0.447 58 L N -0.808 120.542 121.223 0.211 0.000 1.993 58 L HA -0.100 nan 4.340 nan 0.000 0.206 58 L C 1.486 178.516 176.870 0.266 0.000 1.074 58 L CA 2.938 58.007 54.840 0.381 0.000 0.746 58 L CB 0.559 42.809 42.059 0.319 0.000 0.896 58 L HN 0.107 8.468 8.230 0.218 0.000 0.435 59 N N -0.614 118.184 118.700 0.163 0.000 3.103 59 N HA -0.073 nan 4.740 nan 0.000 0.305 59 N C -1.163 174.404 175.510 0.095 0.000 1.232 59 N CA 0.988 54.119 53.050 0.136 0.000 1.190 59 N CB -0.867 37.679 38.487 0.097 0.000 1.461 59 N HN 0.113 8.579 8.380 0.143 0.000 0.538 60 T N -3.566 111.054 114.554 0.111 0.000 2.485 60 T HA 0.122 nan 4.350 nan 0.000 0.216 60 T C -2.323 172.405 174.700 0.047 0.000 1.782 60 T CA 0.369 62.499 62.100 0.050 0.000 0.957 60 T CB 1.419 70.263 68.868 -0.040 0.000 2.269 60 T HN 0.353 8.637 8.240 0.187 0.069 0.383 61 R N 0.002 120.406 120.500 -0.161 0.000 3.214 61 R HA 0.134 nan 4.340 nan 0.000 0.283 61 R C -2.793 173.509 176.300 0.005 0.000 0.945 61 R CA 0.200 56.223 56.100 -0.128 0.000 0.817 61 R CB 2.359 32.658 30.300 -0.001 0.000 1.393 61 R HN -0.306 7.846 8.270 -0.197 0.000 0.523 62 Y N 0.524 120.939 120.300 0.192 0.000 2.331 62 Y HA 0.329 nan 4.550 nan 0.000 0.338 62 Y C -2.067 173.911 175.900 0.131 0.000 0.976 62 Y CA -3.171 55.067 58.100 0.230 0.000 1.137 62 Y CB 1.229 40.002 38.460 0.521 0.000 1.172 62 Y HN -0.318 8.430 8.280 0.557 -0.134 0.478 63 P HA -0.264 nan 4.420 nan 0.000 0.255 63 P C -0.303 177.120 177.300 0.206 0.000 1.132 63 P CA 0.446 63.575 63.100 0.050 0.000 0.766 63 P CB 0.201 31.844 31.700 -0.095 0.000 0.715 64 L N 4.347 125.643 121.223 0.121 0.000 1.924 64 L HA -0.244 nan 4.340 nan 0.000 0.234 64 L C 1.186 178.164 176.870 0.180 0.000 1.090 64 L CA 3.096 58.004 54.840 0.114 0.000 0.816 64 L CB -0.583 41.512 42.059 0.060 0.000 0.901 64 L HN 0.050 8.319 8.230 0.065 0.000 0.433 65 L N -4.539 116.791 121.223 0.179 0.000 2.777 65 L HA 0.139 nan 4.340 nan 0.000 0.244 65 L C 0.238 177.341 176.870 0.388 0.000 1.235 65 L CA -0.746 54.265 54.840 0.285 0.000 1.062 65 L CB -2.396 39.793 42.059 0.218 0.000 1.340 65 L HN -0.046 8.261 8.230 0.128 0.000 0.439 66 G N 0.275 109.280 108.800 0.342 0.000 4.873 66 G HA2 0.255 nan 3.960 nan 0.000 0.314 66 G HA3 0.255 nan 3.960 nan 0.000 0.314 66 G C -1.203 173.849 174.900 0.253 0.000 1.426 66 G CA -0.897 44.330 45.100 0.211 0.000 1.136 66 G HN -0.655 7.619 8.290 0.326 0.212 0.589 67 F N -3.248 116.793 119.950 0.152 0.000 2.539 67 F HA 0.232 nan 4.527 nan 0.000 0.340 67 F C -1.162 174.462 175.800 -0.295 0.000 1.185 67 F CA -1.000 57.119 58.000 0.199 0.000 1.333 67 F CB 0.127 39.404 39.000 0.462 0.000 1.152 67 F HN -0.767 8.187 8.300 1.207 0.070 0.602 68 Y N -5.330 114.938 120.300 -0.053 0.000 2.871 68 Y HA 0.526 nan 4.550 nan 0.000 0.331 68 Y C -2.414 173.493 175.900 0.011 0.000 1.378 68 Y CA -1.783 55.813 58.100 -0.840 0.000 1.079 68 Y CB 1.213 39.167 38.460 -0.843 0.000 1.441 68 Y HN 0.088 8.542 8.280 0.290 0.000 0.446 69 V N -2.007 118.103 119.914 0.327 0.000 3.214 69 V HA 0.313 nan 4.120 nan 0.000 0.306 69 V C -0.899 175.306 176.094 0.185 0.000 1.078 69 V CA 0.072 62.664 62.300 0.487 0.000 1.077 69 V CB 1.061 33.211 31.823 0.545 0.000 1.121 69 V HN 0.529 8.731 8.190 0.192 0.103 0.468 70 W N -1.091 120.395 121.300 0.310 0.000 3.022 70 W HA 0.249 nan 4.660 nan 0.000 0.335 70 W C -1.053 175.719 176.519 0.421 0.000 1.133 70 W CA -0.442 57.067 57.345 0.272 0.000 1.219 70 W CB 3.891 33.386 29.460 0.058 0.000 1.409 70 W HN 0.057 8.637 8.180 0.667 0.000 0.507 71 V N 0.529 120.828 119.914 0.642 0.000 2.465 71 V HA -0.050 nan 4.120 nan 0.000 0.230 71 V C -0.427 175.853 176.094 0.311 0.000 1.084 71 V CA 1.405 64.116 62.300 0.684 0.000 1.092 71 V CB 0.446 32.565 31.823 0.495 0.000 0.730 71 V HN 0.718 9.104 8.190 0.555 0.137 0.491 72 R N 0.878 121.551 120.500 0.288 0.000 2.561 72 R HA -0.304 nan 4.340 nan 0.000 0.347 72 R C -1.101 175.262 176.300 0.105 0.000 0.916 72 R CA 0.646 56.845 56.100 0.166 0.000 1.063 72 R CB -1.135 29.272 30.300 0.178 0.000 0.916 72 R HN -0.161 8.317 8.270 0.347 0.000 0.410 73 N N 5.689 124.381 118.700 -0.014 0.000 2.666 73 N HA 0.209 nan 4.740 nan 0.000 0.260 73 N C -2.614 172.826 175.510 -0.117 0.000 1.077 73 N CA -1.161 51.840 53.050 -0.081 0.000 1.026 73 N CB 2.534 40.923 38.487 -0.163 0.000 1.653 73 N HN -0.061 8.311 8.380 -0.012 0.000 0.533 74 P HA -0.106 nan 4.420 nan 0.000 0.228 74 P C -0.673 176.579 177.300 -0.081 0.000 1.151 74 P CA 1.648 64.710 63.100 -0.064 0.000 0.770 74 P CB 0.166 31.842 31.700 -0.041 0.000 0.786 75 T N -2.581 111.903 114.554 -0.116 0.000 3.252 75 T HA 0.091 nan 4.350 nan 0.000 0.233 75 T C 0.948 175.528 174.700 -0.200 0.000 0.975 75 T CA 0.518 62.547 62.100 -0.119 0.000 1.318 75 T CB -0.258 68.547 68.868 -0.106 0.000 1.014 75 T HN -0.218 7.865 8.240 -0.133 0.077 0.418 76 L N 1.220 122.226 121.223 -0.361 0.000 1.961 76 L HA -0.126 nan 4.340 nan 0.000 0.209 76 L C 2.035 178.416 176.870 -0.814 0.000 1.075 76 L CA 2.473 56.835 54.840 -0.797 0.000 0.749 76 L CB -0.586 40.665 42.059 -1.347 0.000 0.890 76 L HN -0.385 7.656 8.230 -0.316 0.000 0.433 77 A N -0.524 121.934 122.820 -0.603 0.000 1.883 77 A HA -0.347 nan 4.320 nan 0.000 0.226 77 A C -1.580 175.953 177.584 -0.084 0.000 1.512 77 A CA 4.316 56.215 52.037 -0.230 0.000 0.738 77 A CB -2.974 15.981 19.000 -0.075 0.000 0.848 77 A HN -0.204 7.603 8.150 -0.531 0.025 0.477 78 P HA -0.143 nan 4.420 nan 0.000 0.242 78 P C -0.744 176.562 177.300 0.011 0.000 1.198 78 P CA 1.915 65.007 63.100 -0.013 0.000 0.756 78 P CB -0.331 31.358 31.700 -0.018 0.000 0.911 79 V N -4.250 115.671 119.914 0.011 0.000 3.013 79 V HA -0.048 nan 4.120 nan 0.000 0.238 79 V C 1.511 177.734 176.094 0.216 0.000 1.161 79 V CA 2.304 64.650 62.300 0.077 0.000 1.170 79 V CB 0.567 32.423 31.823 0.054 0.000 0.917 79 V HN 0.481 8.408 8.190 -0.060 0.227 0.478 80 F N 0.683 120.627 119.950 -0.010 0.000 1.997 80 F HA -0.576 nan 4.527 nan 0.000 0.296 80 F C 1.604 177.407 175.800 0.005 0.000 1.160 80 F CA 3.990 61.980 58.000 -0.018 0.000 1.176 80 F CB 0.107 39.099 39.000 -0.014 0.000 0.964 80 F HN -0.142 8.291 8.300 0.221 0.000 0.484 81 E N -3.085 117.287 120.200 0.286 0.000 2.333 81 E HA -0.469 nan 4.350 nan 0.000 0.200 81 E C 1.546 178.208 176.600 0.104 0.000 1.010 81 E CA 2.506 59.000 56.400 0.156 0.000 0.841 81 E CB -0.669 29.110 29.700 0.131 0.000 0.757 81 E HN -0.238 8.335 8.360 0.354 0.000 0.508 82 A N -1.859 121.024 122.820 0.105 0.000 1.871 82 A HA -0.070 nan 4.320 nan 0.000 0.211 82 A C 2.043 179.668 177.584 0.067 0.000 1.207 82 A CA 1.920 54.000 52.037 0.072 0.000 0.620 82 A CB -0.414 18.622 19.000 0.059 0.000 0.860 82 A HN -0.339 7.764 8.150 0.136 0.128 0.450 83 L N -0.015 121.254 121.223 0.078 0.000 1.978 83 L HA -0.447 nan 4.340 nan 0.000 0.218 83 L C 1.862 178.768 176.870 0.060 0.000 1.075 83 L CA 2.957 57.837 54.840 0.066 0.000 0.767 83 L CB -0.006 42.095 42.059 0.069 0.000 0.890 83 L HN -0.334 7.956 8.230 0.099 0.000 0.434 84 L N -2.579 118.678 121.223 0.058 0.000 2.095 84 L HA -0.462 nan 4.340 nan 0.000 0.229 84 L C 2.640 179.538 176.870 0.048 0.000 1.097 84 L CA 3.189 58.058 54.840 0.049 0.000 0.813 84 L CB -1.355 40.731 42.059 0.046 0.000 0.907 84 L HN -0.577 7.691 8.230 0.062 0.000 0.445 85 R N -3.092 117.436 120.500 0.047 0.000 2.328 85 R HA -0.222 nan 4.340 nan 0.000 0.207 85 R C 0.451 176.776 176.300 0.041 0.000 1.056 85 R CA 1.462 57.587 56.100 0.041 0.000 1.016 85 R CB -0.681 29.642 30.300 0.038 0.000 0.872 85 R HN -0.568 7.721 8.270 0.051 0.012 0.471 86 A N -4.787 118.061 122.820 0.047 0.000 2.508 86 A HA 0.381 nan 4.320 nan 0.000 0.257 86 A C -0.160 177.462 177.584 0.064 0.000 1.226 86 A CA 0.378 52.444 52.037 0.048 0.000 0.947 86 A CB 0.590 19.614 19.000 0.041 0.000 1.079 86 A HN -0.171 7.853 8.150 0.051 0.156 0.531 87 T N -3.763 110.833 114.554 0.070 0.000 3.214 87 T HA 0.159 nan 4.350 nan 0.000 0.264 87 T C -0.874 173.865 174.700 0.066 0.000 1.012 87 T CA -0.794 61.359 62.100 0.088 0.000 0.901 87 T CB -0.573 68.355 68.868 0.101 0.000 1.070 87 T HN -0.676 7.550 8.240 0.062 0.050 0.561 88 D N -3.855 116.576 120.400 0.052 0.000 3.404 88 D HA 0.067 nan 4.640 nan 0.000 0.329 88 D C -0.017 176.303 176.300 0.034 0.000 1.421 88 D CA 0.582 54.605 54.000 0.040 0.000 0.742 88 D CB -0.448 40.372 40.800 0.033 0.000 1.290 88 D HN -0.520 7.788 8.370 0.052 0.094 0.600 89 T N -7.060 107.516 114.554 0.036 0.000 3.131 89 T HA 0.009 nan 4.350 nan 0.000 0.283 89 T C 0.952 175.670 174.700 0.029 0.000 0.906 89 T CA 0.473 62.590 62.100 0.029 0.000 0.882 89 T CB 0.807 69.692 68.868 0.027 0.000 1.208 89 T HN -0.060 8.206 8.240 0.043 0.000 0.561 90 K N 2.352 122.773 120.400 0.036 0.000 3.387 90 K HA -0.162 nan 4.320 nan 0.000 0.300 90 K C -0.590 176.028 176.600 0.030 0.000 0.980 90 K CA 0.200 56.510 56.287 0.037 0.000 1.098 90 K CB -1.942 30.589 32.500 0.053 0.000 1.227 90 K HN -0.001 8.275 8.250 0.042 0.000 0.367 91 N N -0.758 117.957 118.700 0.024 0.000 6.884 91 N HA -0.337 nan 4.740 nan 0.000 0.419 91 N C -1.386 174.134 175.510 0.017 0.000 0.937 91 N CA 1.010 54.071 53.050 0.019 0.000 1.199 91 N CB -0.680 37.818 38.487 0.019 0.000 0.842 91 N HN 0.137 8.425 8.380 0.023 0.105 0.253 92 R N -1.597 118.911 120.500 0.014 0.000 2.170 92 R HA 0.081 nan 4.340 nan 0.000 0.153 92 R C -1.374 174.932 176.300 0.010 0.000 0.724 92 R CA 0.451 56.558 56.100 0.011 0.000 1.379 92 R CB 1.222 31.528 30.300 0.010 0.000 1.439 92 R HN 0.301 8.579 8.270 0.014 0.000 0.456 93 I N 0.702 121.278 120.570 0.010 0.000 2.347 93 I HA 0.009 nan 4.170 nan 0.000 0.294 93 I C -0.275 175.847 176.117 0.009 0.000 1.090 93 I CA 0.812 62.118 61.300 0.009 0.000 1.314 93 I CB 0.109 38.115 38.000 0.009 0.000 1.423 93 I HN -0.297 7.920 8.210 0.012 0.000 0.503 94 I N 8.515 129.090 120.570 0.008 0.000 2.953 94 I HA 0.146 nan 4.170 nan 0.000 0.325 94 I C -1.374 174.747 176.117 0.006 0.000 1.421 94 I CA -0.761 60.543 61.300 0.007 0.000 0.845 94 I CB 0.773 38.777 38.000 0.007 0.000 2.186 94 I HN 0.305 8.519 8.210 0.007 0.000 0.604 95 E N 4.189 124.393 120.200 0.006 0.000 2.026 95 E HA -0.190 nan 4.350 nan 0.000 0.249 95 E C -1.817 174.785 176.600 0.004 0.000 1.273 95 E CA 1.118 57.520 56.400 0.005 0.000 0.991 95 E CB -0.858 28.844 29.700 0.005 0.000 1.076 95 E HN 0.143 8.507 8.360 0.006 0.000 0.438 96 V N 3.499 123.416 119.914 0.004 0.000 3.285 96 V HA 0.429 nan 4.120 nan 0.000 0.302 96 V C -1.847 174.249 176.094 0.003 0.000 1.247 96 V CA -2.467 59.835 62.300 0.003 0.000 1.035 96 V CB 2.869 34.694 31.823 0.003 0.000 1.223 96 V HN 0.232 8.415 8.190 0.004 0.009 0.475 97 E N -1.768 118.433 120.200 0.002 0.000 0.468 97 E HA 0.008 nan 4.350 nan 0.000 0.131 97 E C -0.996 175.604 176.600 0.001 0.000 2.518 97 E CA 0.272 56.672 56.400 0.002 0.000 1.491 97 E CB -0.292 29.409 29.700 0.002 0.000 0.469 97 E HN -0.104 8.257 8.360 0.002 0.000 0.900 98 E N -1.047 119.153 120.200 0.001 0.000 2.340 98 E HA 0.129 nan 4.350 nan 0.000 0.198 98 E C -0.849 175.752 176.600 0.001 0.000 0.961 98 E CA 0.408 56.808 56.400 0.001 0.000 0.905 98 E CB 1.305 31.006 29.700 0.001 0.000 0.884 98 E HN 0.130 8.491 8.360 0.001 0.000 0.491 99 E N -0.124 120.077 120.200 0.002 0.000 2.241 99 E HA 0.219 nan 4.350 nan 0.000 0.263 99 E C -2.018 174.583 176.600 0.002 0.000 0.882 99 E CA -1.459 54.942 56.400 0.002 0.000 0.769 99 E CB 1.883 31.584 29.700 0.002 0.000 1.185 99 E HN -0.700 7.847 8.360 0.002 -0.186 0.415 100 S N 2.496 118.198 115.700 0.003 0.000 2.549 100 S HA -0.124 nan 4.470 nan 0.000 0.283 100 S C -0.149 174.453 174.600 0.003 0.000 1.320 100 S CA 0.388 58.590 58.200 0.003 0.000 1.058 100 S CB 0.701 63.904 63.200 0.004 0.000 0.882 100 S HN -0.081 8.230 8.310 0.003 0.000 0.498 101 R N 7.573 128.075 120.500 0.003 0.000 2.446 101 R HA 0.059 nan 4.340 nan 0.000 0.314 101 R C -1.216 175.087 176.300 0.004 0.000 1.003 101 R CA -0.823 55.279 56.100 0.003 0.000 1.018 101 R CB 0.002 30.304 30.300 0.003 0.000 0.945 101 R HN -0.386 7.780 8.270 0.003 0.106 0.419 102 P HA -0.051 nan 4.420 nan 0.000 0.222 102 P C 0.274 177.576 177.300 0.004 0.000 1.147 102 P CA 1.563 64.665 63.100 0.004 0.000 0.790 102 P CB -0.074 31.628 31.700 0.003 0.000 0.780 103 T N -6.356 108.200 114.554 0.004 0.000 3.650 103 T HA -0.007 nan 4.350 nan 0.000 0.254 103 T C 1.109 175.812 174.700 0.005 0.000 1.130 103 T CA 0.786 62.888 62.100 0.004 0.000 0.984 103 T CB -1.997 66.873 68.868 0.004 0.000 1.039 103 T HN 0.229 8.437 8.240 0.004 0.034 0.586 104 T N 4.011 118.568 114.554 0.005 0.000 2.701 104 T HA -0.250 nan 4.350 nan 0.000 0.263 104 T C -0.303 174.400 174.700 0.006 0.000 1.040 104 T CA 4.350 66.454 62.100 0.006 0.000 1.147 104 T CB -0.114 68.758 68.868 0.007 0.000 0.865 104 T HN -0.211 7.939 8.240 0.005 0.093 0.426 105 A N -2.181 120.642 122.820 0.006 0.000 2.855 105 A HA 0.340 nan 4.320 nan 0.000 0.301 105 A C -0.946 176.641 177.584 0.004 0.000 1.076 105 A CA -0.198 51.842 52.037 0.005 0.000 1.004 105 A CB -0.866 18.137 19.000 0.006 0.000 1.152 105 A HN 0.078 8.231 8.150 0.006 0.000 0.531 106 E N -1.905 118.297 120.200 0.004 0.000 2.541 106 E HA 0.067 nan 4.350 nan 0.000 0.219 106 E C -0.533 176.069 176.600 0.003 0.000 0.922 106 E CA 0.269 56.672 56.400 0.004 0.000 1.095 106 E CB 1.130 30.832 29.700 0.003 0.000 1.112 106 E HN -0.082 8.120 8.360 0.004 0.160 0.516 107 T N -2.433 112.124 114.554 0.004 0.000 3.856 107 T HA 0.072 nan 4.350 nan 0.000 0.163 107 T C -1.542 173.161 174.700 0.004 0.000 0.503 107 T CA 0.695 62.797 62.100 0.003 0.000 0.915 107 T CB -0.709 68.161 68.868 0.003 0.000 1.363 107 T HN -0.360 7.882 8.240 0.004 0.000 0.523 108 L N 0.018 121.244 121.223 0.004 0.000 2.326 108 L HA 0.402 nan 4.340 nan 0.000 0.137 108 L C -1.326 175.547 176.870 0.005 0.000 1.567 108 L CA 0.191 55.034 54.840 0.005 0.000 0.994 108 L CB 1.494 43.556 42.059 0.005 0.000 1.862 108 L HN -0.343 7.890 8.230 0.004 0.000 0.464 109 N N 0.969 119.672 118.700 0.006 0.000 2.385 109 N HA 0.121 nan 4.740 nan 0.000 0.291 109 N C -0.523 174.991 175.510 0.006 0.000 1.298 109 N CA -0.123 52.931 53.050 0.007 0.000 0.955 109 N CB 0.757 39.249 38.487 0.008 0.000 1.096 109 N HN 0.035 8.418 8.380 0.006 0.000 0.543 110 A N -1.109 121.715 122.820 0.007 0.000 2.610 110 A HA 0.288 nan 4.320 nan 0.000 0.286 110 A C 0.727 178.315 177.584 0.006 0.000 1.306 110 A CA -0.428 51.613 52.037 0.006 0.000 0.942 110 A CB 0.196 19.199 19.000 0.005 0.000 1.112 110 A HN 0.403 8.558 8.150 0.008 0.000 0.527 111 T N 0.787 115.346 114.554 0.007 0.000 2.982 111 T HA -0.649 nan 4.350 nan 0.000 0.224 111 T C 2.102 176.807 174.700 0.008 0.000 1.215 111 T CA 3.733 65.838 62.100 0.008 0.000 1.098 111 T CB -0.338 68.535 68.868 0.007 0.000 0.804 111 T HN 0.629 8.750 8.240 0.007 0.123 0.523 112 Q N 0.862 120.665 119.800 0.005 0.000 2.226 112 Q HA -0.236 nan 4.340 nan 0.000 0.204 112 Q C 2.090 178.092 176.000 0.003 0.000 0.975 112 Q CA 3.147 58.952 55.803 0.003 0.000 0.866 112 Q CB -0.342 28.396 28.738 0.001 0.000 0.915 112 Q HN -0.094 8.144 8.270 0.004 0.035 0.440 113 R N -1.588 118.914 120.500 0.005 0.000 2.357 113 R HA -0.161 nan 4.340 nan 0.000 0.202 113 R C 1.624 177.930 176.300 0.010 0.000 1.047 113 R CA 2.041 58.145 56.100 0.005 0.000 1.034 113 R CB -1.374 28.930 30.300 0.006 0.000 0.875 113 R HN 0.350 8.471 8.270 0.005 0.152 0.473 114 V N 0.106 120.028 119.914 0.013 0.000 2.379 114 V HA -0.215 nan 4.120 nan 0.000 0.243 114 V C 1.883 177.988 176.094 0.018 0.000 1.035 114 V CA 4.036 66.348 62.300 0.021 0.000 1.035 114 V CB -0.559 31.277 31.823 0.022 0.000 0.673 114 V HN -0.217 7.779 8.190 0.011 0.200 0.457 115 D N -0.712 119.693 120.400 0.009 0.000 2.263 115 D HA -0.238 nan 4.640 nan 0.000 0.208 115 D C 1.606 177.896 176.300 -0.017 0.000 0.971 115 D CA 3.132 57.131 54.000 -0.002 0.000 0.867 115 D CB -0.782 40.015 40.800 -0.004 0.000 0.929 115 D HN 0.163 8.435 8.370 0.009 0.104 0.492 116 D N -1.052 119.342 120.400 -0.010 0.000 2.110 116 D HA -0.068 nan 4.640 nan 0.000 0.202 116 D C 1.495 177.788 176.300 -0.012 0.000 0.975 116 D CA 2.638 56.628 54.000 -0.016 0.000 0.839 116 D CB 0.334 41.129 40.800 -0.008 0.000 0.996 116 D HN -0.379 7.915 8.370 -0.002 0.075 0.464 117 A N -1.862 120.962 122.820 0.007 0.000 2.235 117 A HA 0.092 nan 4.320 nan 0.000 0.208 117 A C 1.142 178.755 177.584 0.048 0.000 1.172 117 A CA 1.311 53.362 52.037 0.025 0.000 0.786 117 A CB -0.587 18.432 19.000 0.031 0.000 0.804 117 A HN -0.437 7.612 8.150 0.010 0.107 0.479 118 T N -0.238 114.338 114.554 0.037 0.000 2.674 118 T HA -0.183 nan 4.350 nan 0.000 0.265 118 T C 2.028 176.796 174.700 0.114 0.000 1.039 118 T CA 3.714 65.863 62.100 0.082 0.000 1.150 118 T CB 0.073 68.950 68.868 0.015 0.000 0.864 118 T HN -0.130 8.023 8.240 0.011 0.094 0.427 119 V N -3.620 116.245 119.914 -0.082 0.000 2.788 119 V HA 0.045 nan 4.120 nan 0.000 0.251 119 V C 1.009 177.081 176.094 -0.037 0.000 1.068 119 V CA 2.172 64.335 62.300 -0.228 0.000 1.090 119 V CB -1.762 29.859 31.823 -0.336 0.000 0.710 119 V HN -0.695 7.448 8.190 -0.077 0.000 0.467 120 A N -0.134 122.687 122.820 0.002 0.000 2.245 120 A HA -0.277 nan 4.320 nan 0.000 0.217 120 A C 1.248 178.847 177.584 0.025 0.000 1.171 120 A CA 2.984 55.028 52.037 0.010 0.000 0.688 120 A CB -1.042 17.970 19.000 0.019 0.000 0.781 120 A HN 0.110 8.263 8.150 0.005 0.000 0.479 121 I N -3.698 116.901 120.570 0.049 0.000 2.499 121 I HA -0.337 nan 4.170 nan 0.000 0.243 121 I C 1.535 177.514 176.117 -0.230 0.000 1.085 121 I CA 2.532 63.844 61.300 0.020 0.000 1.422 121 I CB -0.304 37.816 38.000 0.200 0.000 1.165 121 I HN -0.588 7.596 8.210 0.112 0.093 0.440 122 H N -0.247 118.346 119.070 -0.794 0.000 2.325 122 H HA -0.404 nan 4.556 nan 0.000 0.293 122 H C 2.349 177.445 175.328 -0.386 0.000 1.106 122 H CA 3.476 58.927 56.048 -0.995 0.000 1.247 122 H CB -0.616 28.696 29.762 -0.751 0.000 1.359 122 H HN -0.081 8.092 8.280 -0.178 0.000 0.488 123 K N -0.990 119.353 120.400 -0.095 0.000 1.975 123 K HA -0.306 nan 4.320 nan 0.000 0.224 123 K C 1.788 178.377 176.600 -0.017 0.000 1.038 123 K CA 2.461 58.718 56.287 -0.049 0.000 1.009 123 K CB -0.352 32.123 32.500 -0.042 0.000 0.750 123 K HN 0.192 8.390 8.250 -0.080 0.004 0.445 124 E N -1.892 118.311 120.200 0.004 0.000 2.449 124 E HA -0.359 nan 4.350 nan 0.000 0.206 124 E C 2.415 179.042 176.600 0.044 0.000 1.064 124 E CA 2.371 58.789 56.400 0.030 0.000 0.875 124 E CB -0.688 29.040 29.700 0.046 0.000 0.796 124 E HN -0.558 7.803 8.360 0.001 0.000 0.550 125 I N -0.869 119.722 120.570 0.034 0.000 2.202 125 I HA -0.410 nan 4.170 nan 0.000 0.242 125 I C 1.720 177.870 176.117 0.054 0.000 1.091 125 I CA 3.418 64.750 61.300 0.054 0.000 1.368 125 I CB -0.026 38.014 38.000 0.067 0.000 1.058 125 I HN -0.800 7.319 8.210 0.011 0.098 0.410 126 D N -1.496 118.927 120.400 0.038 0.000 2.249 126 D HA -0.183 nan 4.640 nan 0.000 0.205 126 D C 2.265 178.586 176.300 0.035 0.000 0.962 126 D CA 2.625 56.647 54.000 0.037 0.000 0.860 126 D CB -1.179 39.637 40.800 0.025 0.000 0.955 126 D HN -0.088 8.296 8.370 0.023 0.000 0.505 127 N N 1.144 119.864 118.700 0.032 0.000 2.043 127 N HA -0.266 nan 4.740 nan 0.000 0.193 127 N C 2.127 177.662 175.510 0.040 0.000 1.037 127 N CA 3.113 56.180 53.050 0.028 0.000 0.851 127 N CB -0.258 38.244 38.487 0.026 0.000 1.027 127 N HN -0.695 7.702 8.380 0.029 0.000 0.422 128 I N -4.233 116.376 120.570 0.065 0.000 3.059 128 I HA -0.083 nan 4.170 nan 0.000 0.270 128 I C 1.998 178.165 176.117 0.084 0.000 1.238 128 I CA 2.380 63.737 61.300 0.095 0.000 1.478 128 I CB -0.441 37.666 38.000 0.178 0.000 1.097 128 I HN -0.695 7.556 8.210 0.067 0.000 0.455 129 L N -0.150 121.114 121.223 0.068 0.000 2.141 129 L HA -0.303 nan 4.340 nan 0.000 0.209 129 L C 1.099 178.004 176.870 0.058 0.000 1.094 129 L CA 2.954 57.835 54.840 0.067 0.000 0.763 129 L CB 0.148 42.243 42.059 0.061 0.000 0.908 129 L HN -0.267 7.799 8.230 0.062 0.201 0.437 130 L N -2.672 118.580 121.223 0.047 0.000 2.121 130 L HA -0.249 nan 4.340 nan 0.000 0.200 130 L C 1.747 178.638 176.870 0.034 0.000 1.077 130 L CA 2.533 57.395 54.840 0.037 0.000 0.766 130 L CB 0.357 42.432 42.059 0.027 0.000 0.931 130 L HN -0.468 7.578 8.230 0.046 0.212 0.452 131 L N -3.122 118.119 121.223 0.030 0.000 2.051 131 L HA -0.408 nan 4.340 nan 0.000 0.214 131 L C 2.134 179.024 176.870 0.033 0.000 1.076 131 L CA 3.710 58.560 54.840 0.017 0.000 0.758 131 L CB -0.424 41.632 42.059 -0.005 0.000 0.890 131 L HN 0.336 8.475 8.230 0.031 0.109 0.433 132 L N -2.723 118.535 121.223 0.057 0.000 2.313 132 L HA -0.239 nan 4.340 nan 0.000 0.214 132 L C 1.183 178.094 176.870 0.069 0.000 1.119 132 L CA 2.295 57.185 54.840 0.083 0.000 0.809 132 L CB -0.413 41.714 42.059 0.113 0.000 0.933 132 L HN -0.766 7.498 8.230 0.062 0.004 0.449 133 Q N -2.338 117.495 119.800 0.055 0.000 2.437 133 Q HA -0.180 nan 4.340 nan 0.000 0.210 133 Q C 0.197 176.219 176.000 0.037 0.000 0.972 133 Q CA 1.202 57.032 55.803 0.045 0.000 0.903 133 Q CB 0.199 28.961 28.738 0.040 0.000 0.967 133 Q HN -0.108 8.004 8.270 0.053 0.190 0.486 134 G N -1.615 107.208 108.800 0.038 0.000 2.728 134 G HA2 0.323 nan 3.960 nan 0.000 0.296 134 G HA3 0.323 nan 3.960 nan 0.000 0.296 134 G C -0.825 174.102 174.900 0.044 0.000 1.401 134 G CA -0.849 44.271 45.100 0.035 0.000 1.007 134 G HN -0.842 7.420 8.290 0.041 0.053 0.527 135 G N 2.885 111.716 108.800 0.052 0.000 1.967 135 G HA2 -0.523 nan 3.960 nan 0.000 0.249 135 G HA3 -0.523 nan 3.960 nan 0.000 0.249 135 G C -0.653 174.298 174.900 0.086 0.000 0.676 135 G CA 1.170 46.315 45.100 0.075 0.000 0.856 135 G HN 0.465 8.781 8.290 0.045 0.000 0.422 136 T N 1.177 115.779 114.554 0.081 0.000 2.771 136 T HA 0.095 nan 4.350 nan 0.000 0.291 136 T C -0.069 174.684 174.700 0.088 0.000 0.954 136 T CA -0.118 62.017 62.100 0.059 0.000 1.045 136 T CB 0.798 69.677 68.868 0.019 0.000 0.917 136 T HN -0.685 7.559 8.240 0.079 0.043 0.484 137 A N 7.685 130.516 122.820 0.019 0.000 1.729 137 A HA -0.250 nan 4.320 nan 0.000 0.223 137 A C -0.322 177.127 177.584 -0.225 0.000 0.557 137 A CA 1.681 53.678 52.037 -0.066 0.000 1.140 137 A CB -1.736 17.381 19.000 0.196 0.000 1.438 137 A HN 0.468 8.617 8.150 -0.003 0.000 0.713 138 V N 0.144 120.201 119.914 0.237 0.000 2.902 138 V HA -0.191 nan 4.120 nan 0.000 0.297 138 V C -0.687 175.546 176.094 0.232 0.000 1.230 138 V CA 1.506 64.089 62.300 0.472 0.000 1.344 138 V CB -0.316 31.817 31.823 0.515 0.000 0.889 138 V HN -0.421 7.837 8.190 0.293 0.108 0.515 139 Y N 0.189 120.876 120.300 0.646 0.000 2.458 139 Y HA 0.059 nan 4.550 nan 0.000 0.330 139 Y C -1.969 174.158 175.900 0.379 0.000 1.292 139 Y CA -1.931 56.358 58.100 0.314 0.000 1.262 139 Y CB 0.637 39.073 38.460 -0.040 0.000 1.324 139 Y HN -0.066 8.811 8.280 0.996 0.000 0.468 140 D N 2.853 123.528 120.400 0.458 0.000 2.472 140 D HA -0.436 nan 4.640 nan 0.000 0.194 140 D C 0.606 177.201 176.300 0.490 0.000 1.023 140 D CA 4.635 58.842 54.000 0.344 0.000 0.869 140 D CB 0.078 40.897 40.800 0.032 0.000 0.997 140 D HN 0.370 8.930 8.370 0.317 0.000 0.463 141 R N -8.329 112.266 120.500 0.159 0.000 1.778 141 R HA -0.075 nan 4.340 nan 0.000 0.029 141 R C 1.204 177.431 176.300 -0.122 0.000 0.821 141 R CA 1.399 57.502 56.100 0.006 0.000 3.483 141 R CB -1.213 29.373 30.300 0.476 0.000 0.790 141 R HN -0.301 7.995 8.270 0.043 0.000 0.574 142 T N 0.732 115.239 114.554 -0.079 0.000 2.737 142 T HA -0.204 nan 4.350 nan 0.000 0.269 142 T C 1.762 176.289 174.700 -0.287 0.000 1.040 142 T CA 3.001 65.022 62.100 -0.132 0.000 1.142 142 T CB -0.821 67.985 68.868 -0.104 0.000 0.861 142 T HN 0.492 8.724 8.240 -0.014 0.000 0.456 143 A N -1.056 121.486 122.820 -0.463 0.000 2.123 143 A HA 0.220 nan 4.320 nan 0.000 0.214 143 A C 1.217 177.958 177.584 -1.404 0.000 1.152 143 A CA 1.705 53.178 52.037 -0.939 0.000 0.728 143 A CB -0.948 17.390 19.000 -1.103 0.000 0.814 143 A HN 0.148 8.068 8.150 -0.346 0.022 0.464 144 F N 1.008 120.378 119.950 -0.966 0.000 2.022 144 F HA -0.356 nan 4.527 nan 0.000 0.293 144 F C 0.859 176.430 175.800 -0.382 0.000 1.142 144 F CA 2.088 59.812 58.000 -0.459 0.000 1.177 144 F CB 0.200 38.867 39.000 -0.555 0.000 0.982 144 F HN -0.336 7.481 8.300 -0.501 0.183 0.473 145 E N -3.072 116.825 120.200 -0.504 0.000 2.187 145 E HA -0.476 nan 4.350 nan 0.000 0.199 145 E C 2.736 179.031 176.600 -0.508 0.000 1.004 145 E CA 2.980 59.034 56.400 -0.576 0.000 0.813 145 E CB -0.789 28.765 29.700 -0.243 0.000 0.736 145 E HN -0.444 7.817 8.360 -0.164 0.000 0.468 146 V N -0.105 119.535 119.914 -0.456 0.000 2.251 146 V HA -0.201 nan 4.120 nan 0.000 0.237 146 V C 1.698 177.549 176.094 -0.405 0.000 1.040 146 V CA 3.118 65.182 62.300 -0.393 0.000 1.005 146 V CB -0.378 31.222 31.823 -0.372 0.000 0.645 146 V HN -0.671 7.135 8.190 -0.464 0.106 0.458 147 A N -3.250 119.283 122.820 -0.478 0.000 2.292 147 A HA -0.186 nan 4.320 nan 0.000 0.205 147 A C 0.682 178.103 177.584 -0.273 0.000 1.243 147 A CA 2.373 54.226 52.037 -0.306 0.000 0.783 147 A CB -0.731 18.131 19.000 -0.229 0.000 0.760 147 A HN 0.184 7.815 8.150 -0.669 0.118 0.498 148 S N -5.921 109.466 115.700 -0.522 0.000 2.784 148 S HA -0.003 nan 4.470 nan 0.000 0.266 148 S C 0.941 175.188 174.600 -0.589 0.000 1.079 148 S CA -0.004 57.582 58.200 -1.023 0.000 0.989 148 S CB 1.962 64.153 63.200 -1.682 0.000 0.926 148 S HN -0.570 7.279 8.310 -0.550 0.131 0.497 149 G N 1.640 110.158 108.800 -0.469 0.000 2.241 149 G HA2 -0.340 nan 3.960 nan 0.000 0.244 149 G HA3 -0.340 nan 3.960 nan 0.000 0.244 149 G C -0.697 174.017 174.900 -0.311 0.000 0.998 149 G CA 0.659 45.580 45.100 -0.300 0.000 0.621 149 G HN -0.011 7.761 8.290 -0.522 0.205 0.519 150 L N -0.646 120.311 121.223 -0.442 0.000 2.745 150 L HA -0.106 nan 4.340 nan 0.000 0.273 150 L C -0.631 175.983 176.870 -0.426 0.000 1.156 150 L CA 0.613 55.195 54.840 -0.430 0.000 0.982 150 L CB -0.766 40.958 42.059 -0.557 0.000 1.295 150 L HN -0.876 6.907 8.230 -0.598 0.089 0.483 151 S N 3.142 118.682 115.700 -0.267 0.000 2.481 151 S HA -0.025 nan 4.470 nan 0.000 0.276 151 S C -0.605 173.922 174.600 -0.121 0.000 1.247 151 S CA -0.243 57.858 58.200 -0.165 0.000 1.053 151 S CB 0.270 63.402 63.200 -0.113 0.000 0.925 151 S HN -0.042 8.140 8.310 -0.213 0.000 0.491 152 W N 6.245 127.436 121.300 -0.182 0.000 2.272 152 W HA -0.047 nan 4.660 nan 0.000 0.318 152 W C -2.135 174.382 176.519 -0.003 0.000 1.255 152 W CA -0.837 56.473 57.345 -0.058 0.000 1.200 152 W CB 0.925 30.421 29.460 0.059 0.000 1.170 152 W HN 0.052 8.315 8.180 0.137 0.000 0.549 153 A N 6.637 128.967 122.820 -0.818 0.000 2.320 153 A HA 0.156 nan 4.320 nan 0.000 0.334 153 A C -1.981 174.674 177.584 -1.548 0.000 1.147 153 A CA -0.828 50.663 52.037 -0.910 0.000 0.820 153 A CB 2.231 20.966 19.000 -0.442 0.000 1.218 153 A HN 0.077 7.807 8.150 -0.503 0.119 0.482 154 D N -2.295 117.604 120.400 -0.835 0.000 4.156 154 D HA -0.119 nan 4.640 nan 0.000 0.219 154 D C -2.348 173.869 176.300 -0.137 0.000 1.422 154 D CA -0.455 53.255 54.000 -0.484 0.000 0.954 154 D CB 0.150 40.669 40.800 -0.468 0.000 0.400 154 D HN -0.007 8.029 8.370 -0.557 0.000 0.168 155 P HA 0.066 nan 4.420 nan 0.000 0.256 155 P C -0.576 176.786 177.300 0.104 0.000 1.688 155 P CA -0.196 62.935 63.100 0.053 0.000 1.162 155 P CB -1.052 30.654 31.700 0.011 0.000 1.870 156 T N -1.485 113.185 114.554 0.192 0.000 3.219 156 T HA 0.075 nan 4.350 nan 0.000 0.249 156 T C 1.199 175.974 174.700 0.125 0.000 1.099 156 T CA 0.572 62.781 62.100 0.180 0.000 0.988 156 T CB -0.549 68.479 68.868 0.266 0.000 0.999 156 T HN -0.258 8.126 8.240 0.283 0.026 0.550 157 T N 2.786 117.404 114.554 0.106 0.000 2.684 157 T HA -0.337 nan 4.350 nan 0.000 0.267 157 T C 0.738 175.474 174.700 0.059 0.000 1.032 157 T CA 3.938 66.084 62.100 0.076 0.000 1.155 157 T CB -0.277 68.627 68.868 0.059 0.000 0.857 157 T HN 0.218 8.413 8.240 0.109 0.110 0.457 158 T N 1.380 115.967 114.554 0.054 0.000 2.875 158 T HA 0.172 nan 4.350 nan 0.000 0.307 158 T C -0.355 174.372 174.700 0.045 0.000 1.013 158 T CA 0.378 62.504 62.100 0.043 0.000 0.970 158 T CB -1.109 67.780 68.868 0.035 0.000 0.986 158 T HN 0.081 8.343 8.240 0.057 0.012 0.536 159 S N 2.349 118.074 115.700 0.042 0.000 2.541 159 S HA -0.285 nan 4.470 nan 0.000 0.262 159 S C -0.495 174.132 174.600 0.045 0.000 1.321 159 S CA 0.862 59.086 58.200 0.039 0.000 1.243 159 S CB 0.077 63.298 63.200 0.036 0.000 1.531 159 S HN 0.475 8.808 8.310 0.039 0.000 0.656 160 T N 0.612 115.200 114.554 0.058 0.000 4.713 160 T HA 0.131 nan 4.350 nan 0.000 0.291 160 T C -1.610 173.141 174.700 0.084 0.000 0.916 160 T CA 0.513 62.651 62.100 0.063 0.000 0.980 160 T CB 0.405 69.316 68.868 0.071 0.000 0.915 160 T HN -0.322 7.893 8.240 0.063 0.062 0.429 161 T N 3.982 118.581 114.554 0.075 0.000 2.704 161 T HA -0.340 nan 4.350 nan 0.000 0.251 161 T C -0.517 174.254 174.700 0.120 0.000 1.019 161 T CA 1.719 63.871 62.100 0.087 0.000 1.146 161 T CB -0.128 68.775 68.868 0.058 0.000 1.043 161 T HN 0.216 8.491 8.240 0.059 0.000 0.466 162 T N 0.000 114.648 114.554 0.156 0.000 3.816 162 T HA 0.000 nan 4.350 nan 0.000 0.228 162 T CA 0.000 62.232 62.100 0.219 0.000 1.349 162 T CB 0.000 69.142 68.868 0.457 0.000 0.612 162 T HN 0.000 8.319 8.240 0.131 0.000 0.658