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 2qxx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLLSDRDLRA EISSGRLGID PFDDTLVQPS SIDVRLDCLF RVFNNTRYTH DATA SEQUENCE IDPAKQQDEL TSLVQPVDGE PFVLHPGEFV LGSTLELFTL PDNLAGRLEG DATA SEQUENCE KSSLGRLGLL THSTAGFIDP GFSGHITLEL SNVANLPITL WPGMKIGQLC DATA SEQUENCE MLRLTSPSEH PYGSSRAGSK YQGQRGPTPS RSYQNFIRS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 L N 4.803 126.040 121.223 0.024 0.000 2.289 2 L HA 0.641 4.979 4.340 -0.003 0.000 0.285 2 L C -1.064 175.819 176.870 0.021 0.000 1.049 2 L CA -0.350 54.507 54.840 0.028 0.000 0.804 2 L CB 1.192 43.268 42.059 0.029 0.000 1.195 2 L HN 0.659 nan 8.230 nan 0.000 0.428 3 L N 4.703 125.939 121.223 0.022 0.000 2.410 3 L HA 0.197 4.535 4.340 -0.003 0.000 0.273 3 L C 0.810 177.693 176.870 0.020 0.000 1.144 3 L CA -0.093 54.758 54.840 0.018 0.000 0.863 3 L CB 0.741 42.810 42.059 0.017 0.000 1.140 3 L HN 0.889 nan 8.230 nan 0.000 0.463 4 S N 0.986 116.697 115.700 0.019 0.000 2.596 4 S HA 0.014 4.482 4.470 -0.003 0.000 0.260 4 S C 1.020 175.636 174.600 0.027 0.000 1.336 4 S CA -0.303 57.910 58.200 0.021 0.000 0.993 4 S CB 0.914 64.125 63.200 0.018 0.000 0.923 4 S HN 0.706 nan 8.310 nan 0.000 0.567 5 D N 0.914 121.334 120.400 0.033 0.000 2.149 5 D HA -0.281 4.357 4.640 -0.003 0.000 0.194 5 D C 1.738 178.065 176.300 0.044 0.000 1.001 5 D CA 1.643 55.670 54.000 0.045 0.000 0.849 5 D CB -0.414 40.413 40.800 0.045 0.000 0.939 5 D HN 0.641 nan 8.370 nan 0.000 0.449 6 R N 0.363 120.883 120.500 0.033 0.000 2.075 6 R HA -0.123 4.215 4.340 -0.003 0.000 0.232 6 R C 1.268 177.581 176.300 0.021 0.000 1.126 6 R CA 1.672 57.789 56.100 0.028 0.000 0.963 6 R CB -0.062 30.251 30.300 0.022 0.000 0.858 6 R HN 0.128 nan 8.270 nan 0.000 0.435 7 D N 0.527 120.937 120.400 0.016 0.000 2.149 7 D HA -0.107 4.531 4.640 -0.003 0.000 0.201 7 D C 2.006 178.307 176.300 0.002 0.000 0.972 7 D CA 0.725 54.730 54.000 0.008 0.000 0.835 7 D CB -0.124 40.681 40.800 0.008 0.000 0.966 7 D HN 0.230 nan 8.370 nan 0.000 0.476 8 L N 0.392 121.622 121.223 0.011 0.000 2.012 8 L HA -0.160 4.178 4.340 -0.003 0.000 0.210 8 L C 2.583 179.438 176.870 -0.025 0.000 1.073 8 L CA 1.247 56.090 54.840 0.004 0.000 0.748 8 L CB -0.194 41.885 42.059 0.034 0.000 0.891 8 L HN -0.066 nan 8.230 nan 0.000 0.431 9 R N -0.528 119.974 120.500 0.004 0.000 2.096 9 R HA -0.140 4.198 4.340 -0.003 0.000 0.235 9 R C 2.383 178.660 176.300 -0.038 0.000 1.127 9 R CA 1.269 57.367 56.100 -0.004 0.000 0.968 9 R CB -0.410 29.926 30.300 0.061 0.000 0.861 9 R HN 0.380 nan 8.270 nan 0.000 0.440 10 A N 1.036 123.844 122.820 -0.020 0.000 1.930 10 A HA -0.139 4.179 4.320 -0.003 0.000 0.217 10 A C 1.789 179.349 177.584 -0.041 0.000 1.175 10 A CA 1.187 53.210 52.037 -0.023 0.000 0.627 10 A CB -0.157 18.837 19.000 -0.010 0.000 0.815 10 A HN 0.156 nan 8.150 nan 0.000 0.443 11 E N -0.169 120.002 120.200 -0.048 0.000 2.204 11 E HA -0.089 4.259 4.350 -0.003 0.000 0.194 11 E C 1.878 178.423 176.600 -0.092 0.000 0.989 11 E CA 0.861 57.228 56.400 -0.054 0.000 0.824 11 E CB -0.260 29.416 29.700 -0.040 0.000 0.756 11 E HN 0.751 nan 8.360 nan 0.000 0.477 12 I N 1.151 121.628 120.570 -0.155 0.000 2.235 12 I HA -0.208 3.960 4.170 -0.003 0.000 0.241 12 I C 2.517 178.523 176.117 -0.186 0.000 1.085 12 I CA 1.152 62.293 61.300 -0.264 0.000 1.378 12 I CB -0.287 37.360 38.000 -0.589 0.000 1.076 12 I HN 0.020 nan 8.210 nan 0.000 0.415 13 S N 0.353 115.976 115.700 -0.128 0.000 2.419 13 S HA -0.167 4.301 4.470 -0.003 0.000 0.233 13 S C 2.021 176.595 174.600 -0.044 0.000 1.016 13 S CA 1.241 59.404 58.200 -0.061 0.000 0.974 13 S CB -0.801 62.386 63.200 -0.022 0.000 0.786 13 S HN 0.538 nan 8.310 nan 0.000 0.492 14 S N 0.622 116.294 115.700 -0.046 0.000 2.522 14 S HA 0.374 4.842 4.470 -0.003 0.000 0.227 14 S C 1.720 176.300 174.600 -0.033 0.000 0.986 14 S CA 0.602 58.783 58.200 -0.032 0.000 0.929 14 S CB -0.787 62.397 63.200 -0.026 0.000 0.769 14 S HN 1.525 nan 8.310 nan 0.000 0.529 15 G N 1.579 110.350 108.800 -0.049 0.000 2.159 15 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.256 15 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.256 15 G C 0.920 175.800 174.900 -0.035 0.000 0.977 15 G CA 0.353 45.427 45.100 -0.043 0.000 0.652 15 G HN 0.526 nan 8.290 nan 0.000 0.531 16 R N -1.192 119.288 120.500 -0.034 0.000 2.115 16 R HA 0.211 4.549 4.340 -0.003 0.000 0.226 16 R C 0.922 177.213 176.300 -0.015 0.000 1.100 16 R CA 1.048 57.136 56.100 -0.020 0.000 0.980 16 R CB 0.070 30.360 30.300 -0.017 0.000 0.875 16 R HN 0.428 nan 8.270 nan 0.000 0.445 17 L N 0.522 121.725 121.223 -0.032 0.000 2.319 17 L HA 0.463 4.801 4.340 -0.003 0.000 0.281 17 L C -0.511 176.333 176.870 -0.043 0.000 1.005 17 L CA -0.417 54.411 54.840 -0.019 0.000 0.828 17 L CB 1.716 43.763 42.059 -0.020 0.000 1.227 17 L HN -0.029 nan 8.230 nan 0.000 0.415 18 G N 6.203 114.998 108.800 -0.009 0.000 2.338 18 G HA2 0.625 4.583 3.960 -0.003 0.000 0.298 18 G HA3 0.625 4.583 3.960 -0.003 0.000 0.298 18 G C -0.837 174.049 174.900 -0.025 0.000 1.140 18 G CA -0.367 44.712 45.100 -0.034 0.000 0.860 18 G HN 0.596 nan 8.290 nan 0.000 0.470 19 I N 2.061 122.585 120.570 -0.077 0.000 2.500 19 I HA 0.241 4.409 4.170 -0.003 0.000 0.286 19 I C -1.606 174.449 176.117 -0.103 0.000 1.063 19 I CA -0.695 60.529 61.300 -0.127 0.000 1.062 19 I CB 2.511 40.513 38.000 0.003 0.000 1.223 19 I HN 0.341 nan 8.210 nan 0.000 0.435 20 D N 9.062 129.334 120.400 -0.214 0.000 2.542 20 D HA 0.411 5.049 4.640 -0.003 0.000 0.252 20 D C -2.658 173.540 176.300 -0.171 0.000 1.222 20 D CA -1.701 52.219 54.000 -0.132 0.000 0.895 20 D CB 2.586 43.318 40.800 -0.112 0.000 1.207 20 D HN 0.100 nan 8.370 nan 0.000 0.558 21 P HA 0.245 nan 4.420 nan 0.000 0.278 21 P C -0.737 176.587 177.300 0.039 0.000 1.238 21 P CA -0.603 62.485 63.100 -0.021 0.000 0.794 21 P CB 0.695 32.381 31.700 -0.024 0.000 0.955 22 F N 2.628 122.537 119.950 -0.069 0.000 2.405 22 F HA 0.377 4.903 4.527 -0.002 0.000 0.355 22 F C -0.433 175.352 175.800 -0.025 0.000 1.121 22 F CA -0.830 57.143 58.000 -0.046 0.000 1.112 22 F CB 0.588 39.570 39.000 -0.030 0.000 1.126 22 F HN 0.114 nan 8.300 nan 0.000 0.481 23 D N 4.675 124.699 120.400 -0.626 0.000 2.440 23 D HA 0.127 4.765 4.640 -0.003 0.000 0.239 23 D C 0.335 176.086 176.300 -0.914 0.000 1.084 23 D CA -0.216 53.403 54.000 -0.635 0.000 0.843 23 D CB 1.393 42.031 40.800 -0.270 0.000 1.097 23 D HN 0.756 nan 8.370 nan 0.000 0.531 24 D N 1.584 121.395 120.400 -0.982 0.000 2.219 24 D HA -0.180 4.458 4.640 -0.003 0.000 0.205 24 D C 1.820 177.983 176.300 -0.229 0.000 0.970 24 D CA 1.776 55.406 54.000 -0.618 0.000 0.851 24 D CB 0.397 41.035 40.800 -0.271 0.000 0.943 24 D HN 0.488 nan 8.370 nan 0.000 0.488 25 T N -1.691 112.744 114.554 -0.198 0.000 3.025 25 T HA -0.115 4.233 4.350 -0.003 0.000 0.270 25 T C 1.510 176.169 174.700 -0.068 0.000 1.126 25 T CA 0.473 62.513 62.100 -0.100 0.000 1.105 25 T CB -0.231 68.587 68.868 -0.085 0.000 0.884 25 T HN 0.042 nan 8.240 nan 0.000 0.522 26 L N 1.024 122.196 121.223 -0.085 0.000 2.567 26 L HA 0.406 4.744 4.340 -0.003 0.000 0.225 26 L C 0.816 177.708 176.870 0.037 0.000 1.119 26 L CA -0.051 54.779 54.840 -0.017 0.000 0.871 26 L CB -0.243 41.811 42.059 -0.008 0.000 1.036 26 L HN 0.183 nan 8.230 nan 0.000 0.459 27 V N 0.685 120.632 119.914 0.054 0.000 2.715 27 V HA 0.117 4.235 4.120 -0.003 0.000 0.299 27 V C 0.487 176.618 176.094 0.062 0.000 1.054 27 V CA -0.234 62.127 62.300 0.102 0.000 1.077 27 V CB 1.010 32.924 31.823 0.151 0.000 0.972 27 V HN 0.266 nan 8.190 nan 0.000 0.484 28 Q N 4.217 124.053 119.800 0.059 0.000 2.552 28 Q HA 0.394 4.732 4.340 -0.003 0.000 0.289 28 Q C -1.861 174.160 176.000 0.036 0.000 1.097 28 Q CA -1.987 53.839 55.803 0.039 0.000 0.812 28 Q CB 1.370 30.128 28.738 0.033 0.000 1.460 28 Q HN 0.261 nan 8.270 nan 0.000 0.452 29 P HA -0.127 nan 4.420 nan 0.000 0.217 29 P C 0.772 178.087 177.300 0.025 0.000 1.148 29 P CA 1.703 64.817 63.100 0.023 0.000 0.834 29 P CB 0.380 32.091 31.700 0.017 0.000 0.783 30 S N -2.660 113.055 115.700 0.025 0.000 3.067 30 S HA 0.296 4.764 4.470 -0.003 0.000 0.253 30 S C -0.214 174.401 174.600 0.024 0.000 0.942 30 S CA 0.084 58.297 58.200 0.023 0.000 1.197 30 S CB -0.233 62.977 63.200 0.016 0.000 1.143 30 S HN 0.236 nan 8.310 nan 0.000 0.638 31 S N 0.381 116.100 115.700 0.033 0.000 2.636 31 S HA 0.609 5.077 4.470 -0.003 0.000 0.266 31 S C -1.558 173.078 174.600 0.061 0.000 1.147 31 S CA -0.865 57.356 58.200 0.036 0.000 0.815 31 S CB 1.203 64.414 63.200 0.019 0.000 1.119 31 S HN 0.327 nan 8.310 nan 0.000 0.470 32 I N 1.196 121.813 120.570 0.078 0.000 2.436 32 I HA 0.473 4.641 4.170 -0.003 0.000 0.289 32 I C -1.360 174.818 176.117 0.103 0.000 1.010 32 I CA -0.564 60.805 61.300 0.116 0.000 1.098 32 I CB 1.442 39.558 38.000 0.194 0.000 1.266 32 I HN 0.682 nan 8.210 nan 0.000 0.434 33 D N 6.749 127.199 120.400 0.083 0.000 2.414 33 D HA 0.259 4.897 4.640 -0.003 0.000 0.242 33 D C -0.104 176.259 176.300 0.105 0.000 1.129 33 D CA 0.317 54.360 54.000 0.071 0.000 0.885 33 D CB 1.595 42.423 40.800 0.047 0.000 1.198 33 D HN 0.358 nan 8.370 nan 0.000 0.437 34 V N -0.083 119.898 119.914 0.111 0.000 3.019 34 V HA 0.719 4.837 4.120 -0.003 0.000 0.317 34 V C -0.119 176.040 176.094 0.108 0.000 1.094 34 V CA -1.016 61.378 62.300 0.156 0.000 1.000 34 V CB 2.092 34.071 31.823 0.260 0.000 1.060 34 V HN 0.362 nan 8.190 nan 0.000 0.443 35 R N 1.039 121.602 120.500 0.105 0.000 2.778 35 R HA 0.710 5.048 4.340 -0.003 0.000 0.277 35 R C -1.249 175.097 176.300 0.076 0.000 0.977 35 R CA -0.894 55.253 56.100 0.079 0.000 0.950 35 R CB 1.952 32.287 30.300 0.059 0.000 1.165 35 R HN 0.750 nan 8.270 nan 0.000 0.474 36 L N 1.573 122.839 121.223 0.071 0.000 2.305 36 L HA 0.218 4.556 4.340 -0.003 0.000 0.281 36 L C -0.082 176.795 176.870 0.012 0.000 1.085 36 L CA 0.218 55.081 54.840 0.039 0.000 0.813 36 L CB 0.693 42.805 42.059 0.088 0.000 1.157 36 L HN 0.502 nan 8.230 nan 0.000 0.436 37 D N 2.136 122.487 120.400 -0.082 0.000 2.447 37 D HA 0.118 4.756 4.640 -0.003 0.000 0.265 37 D C 0.439 176.632 176.300 -0.178 0.000 1.250 37 D CA -0.009 53.926 54.000 -0.109 0.000 1.046 37 D CB 1.048 41.761 40.800 -0.144 0.000 1.095 37 D HN 0.776 nan 8.370 nan 0.000 0.555 38 C N 0.028 119.254 119.300 -0.122 0.000 2.688 38 C HA 0.554 5.012 4.460 -0.003 0.000 0.297 38 C C 0.257 175.205 174.990 -0.070 0.000 1.308 38 C CA -0.819 58.210 59.018 0.018 0.000 1.726 38 C CB -1.520 26.275 27.740 0.092 0.000 1.982 38 C HN 0.204 nan 8.230 nan 0.000 0.604 39 L N 1.591 122.550 121.223 -0.440 0.000 2.333 39 L HA 0.701 5.039 4.340 -0.003 0.000 0.280 39 L C -1.001 175.428 176.870 -0.735 0.000 1.004 39 L CA -0.228 54.400 54.840 -0.353 0.000 0.820 39 L CB 1.474 43.380 42.059 -0.255 0.000 1.247 39 L HN 0.126 nan 8.230 nan 0.000 0.416 40 F N 1.593 121.403 119.950 -0.234 0.000 2.565 40 F HA 0.566 5.092 4.527 -0.003 0.000 0.313 40 F C 0.018 175.668 175.800 -0.250 0.000 1.091 40 F CA -0.779 56.993 58.000 -0.380 0.000 0.915 40 F CB 1.931 40.420 39.000 -0.852 0.000 1.208 40 F HN 0.245 nan 8.300 nan 0.000 0.453 41 R N 1.973 122.431 120.500 -0.071 0.000 2.343 41 R HA 0.679 5.017 4.340 -0.003 0.000 0.320 41 R C -1.151 175.128 176.300 -0.035 0.000 0.956 41 R CA -0.902 55.153 56.100 -0.075 0.000 0.836 41 R CB 2.069 32.283 30.300 -0.142 0.000 1.151 41 R HN 0.562 nan 8.270 nan 0.000 0.450 42 V N 0.296 120.230 119.914 0.033 0.000 2.612 42 V HA 0.532 4.650 4.120 -0.003 0.000 0.301 42 V C -0.371 175.763 176.094 0.066 0.000 1.046 42 V CA -0.813 61.587 62.300 0.167 0.000 0.946 42 V CB 1.205 33.187 31.823 0.264 0.000 1.003 42 V HN 0.500 nan 8.190 nan 0.000 0.459 43 F N 5.141 125.177 119.950 0.143 0.000 2.515 43 F HA 0.418 4.943 4.527 -0.004 0.000 0.353 43 F C 1.017 176.883 175.800 0.109 0.000 1.213 43 F CA -0.488 57.594 58.000 0.137 0.000 1.194 43 F CB 0.087 39.188 39.000 0.168 0.000 1.488 43 F HN 0.819 nan 8.300 nan 0.000 0.619 44 N N 0.593 119.390 118.700 0.162 0.000 2.377 44 N HA -0.009 4.729 4.740 -0.003 0.000 0.259 44 N C -0.451 175.100 175.510 0.068 0.000 1.332 44 N CA -0.356 52.762 53.050 0.114 0.000 0.877 44 N CB -0.278 38.260 38.487 0.086 0.000 1.299 44 N HN 0.336 nan 8.380 nan 0.000 0.501 45 N N 0.915 119.664 118.700 0.082 0.000 2.518 45 N HA 0.015 4.753 4.740 -0.003 0.000 0.266 45 N C -0.029 175.491 175.510 0.017 0.000 1.196 45 N CA 0.761 53.827 53.050 0.028 0.000 0.947 45 N CB 0.920 39.451 38.487 0.073 0.000 1.098 45 N HN 0.342 nan 8.380 nan 0.000 0.450 46 T N 0.252 114.780 114.554 -0.042 0.000 3.231 46 T HA 0.356 4.704 4.350 -0.003 0.000 0.292 46 T C 0.999 175.663 174.700 -0.061 0.000 1.001 46 T CA -0.403 61.680 62.100 -0.029 0.000 0.920 46 T CB 0.219 69.073 68.868 -0.022 0.000 1.140 46 T HN 0.556 nan 8.240 nan 0.000 0.525 47 R N -0.773 119.644 120.500 -0.138 0.000 2.276 47 R HA 0.312 4.650 4.340 -0.003 0.000 0.195 47 R C -0.401 175.835 176.300 -0.107 0.000 0.908 47 R CA -0.122 55.879 56.100 -0.166 0.000 1.083 47 R CB 0.191 30.324 30.300 -0.279 0.000 1.182 47 R HN 0.285 nan 8.270 nan 0.000 0.608 48 Y N 1.605 121.887 120.300 -0.029 0.000 2.397 48 Y HA -0.024 4.524 4.550 -0.003 0.000 0.335 48 Y C 1.954 177.829 175.900 -0.041 0.000 1.213 48 Y CA -0.149 57.912 58.100 -0.065 0.000 1.391 48 Y CB 0.779 39.187 38.460 -0.087 0.000 1.293 48 Y HN 0.074 nan 8.280 nan 0.000 0.557 49 T N -2.011 112.616 114.554 0.121 0.000 3.067 49 T HA 0.085 4.433 4.350 -0.003 0.000 0.257 49 T C 0.035 174.858 174.700 0.204 0.000 1.105 49 T CA 0.998 63.185 62.100 0.145 0.000 1.104 49 T CB -0.356 68.635 68.868 0.206 0.000 0.925 49 T HN 0.829 nan 8.240 nan 0.000 0.498 50 H N -1.277 117.842 119.070 0.081 0.000 2.921 50 H HA 0.421 4.975 4.556 -0.004 0.000 0.287 50 H C -1.987 173.328 175.328 -0.021 0.000 1.434 50 H CA -1.303 54.765 56.048 0.033 0.000 1.178 50 H CB 0.203 29.970 29.762 0.008 0.000 1.836 50 H HN 0.125 nan 8.280 nan 0.000 0.495 51 I N 1.505 122.134 120.570 0.099 0.000 2.353 51 I HA 0.164 4.332 4.170 -0.003 0.000 0.293 51 I C -0.379 175.800 176.117 0.103 0.000 0.992 51 I CA -0.088 61.216 61.300 0.006 0.000 1.268 51 I CB 1.244 39.278 38.000 0.056 0.000 1.387 51 I HN 0.402 nan 8.210 nan 0.000 0.478 52 D N 8.476 128.871 120.400 -0.009 0.000 2.469 52 D HA 0.317 4.955 4.640 -0.003 0.000 0.251 52 D C -2.032 174.202 176.300 -0.109 0.000 1.173 52 D CA -2.142 51.854 54.000 -0.006 0.000 0.882 52 D CB 2.271 43.079 40.800 0.013 0.000 1.129 52 D HN 0.107 nan 8.370 nan 0.000 0.549 53 P HA -0.040 nan 4.420 nan 0.000 0.221 53 P C 0.863 177.911 177.300 -0.420 0.000 1.145 53 P CA 0.742 63.789 63.100 -0.089 0.000 0.795 53 P CB 0.322 32.079 31.700 0.095 0.000 0.775 54 A N -1.288 121.024 122.820 -0.847 0.000 2.206 54 A HA -0.023 4.295 4.320 -0.003 0.000 0.211 54 A C 0.926 178.292 177.584 -0.363 0.000 1.158 54 A CA 0.821 52.179 52.037 -1.130 0.000 0.761 54 A CB -0.498 17.840 19.000 -1.103 0.000 0.801 54 A HN 0.172 nan 8.150 nan 0.000 0.473 55 K N -0.031 120.234 120.400 -0.225 0.000 2.259 55 K HA 0.377 4.695 4.320 -0.003 0.000 0.249 55 K C -0.502 175.964 176.600 -0.223 0.000 0.942 55 K CA -0.608 55.570 56.287 -0.183 0.000 0.816 55 K CB 1.695 34.077 32.500 -0.197 0.000 1.155 55 K HN 0.302 nan 8.250 nan 0.000 0.428 56 Q N 2.090 121.616 119.800 -0.457 0.000 2.288 56 Q HA 0.040 4.378 4.340 -0.003 0.000 0.258 56 Q C -0.878 174.907 176.000 -0.357 0.000 0.957 56 Q CA 0.278 55.650 55.803 -0.719 0.000 0.919 56 Q CB 0.620 28.665 28.738 -1.156 0.000 1.185 56 Q HN 0.453 nan 8.270 nan 0.000 0.408 57 Q N 3.735 123.393 119.800 -0.236 0.000 3.394 57 Q HA 0.119 4.457 4.340 -0.003 0.000 0.285 57 Q C -0.811 175.197 176.000 0.013 0.000 0.866 57 Q CA -0.330 55.354 55.803 -0.199 0.000 0.844 57 Q CB 1.041 29.476 28.738 -0.506 0.000 1.472 57 Q HN 0.744 nan 8.270 nan 0.000 0.401 58 D N 0.937 121.366 120.400 0.047 0.000 2.264 58 D HA -0.132 4.506 4.640 -0.003 0.000 0.208 58 D C 0.663 177.016 176.300 0.089 0.000 0.966 58 D CA 1.129 55.168 54.000 0.066 0.000 0.864 58 D CB 0.501 41.328 40.800 0.045 0.000 0.933 58 D HN 0.505 nan 8.370 nan 0.000 0.499 59 E N 0.187 120.488 120.200 0.168 0.000 2.476 59 E HA -0.020 4.328 4.350 -0.003 0.000 0.191 59 E C 1.729 178.431 176.600 0.170 0.000 1.064 59 E CA -0.278 56.188 56.400 0.111 0.000 0.866 59 E CB 0.219 29.916 29.700 -0.006 0.000 0.952 59 E HN 0.116 nan 8.360 nan 0.000 0.492 60 L N 1.390 122.770 121.223 0.261 0.000 2.079 60 L HA -0.102 4.236 4.340 -0.003 0.000 0.210 60 L C 1.120 177.964 176.870 -0.042 0.000 1.081 60 L CA 1.477 56.434 54.840 0.195 0.000 0.752 60 L CB -0.239 41.884 42.059 0.106 0.000 0.896 60 L HN 0.055 nan 8.230 nan 0.000 0.433 61 T N -3.820 110.646 114.554 -0.147 0.000 2.924 61 T HA 0.635 4.983 4.350 -0.003 0.000 0.291 61 T C -0.119 174.519 174.700 -0.104 0.000 1.045 61 T CA -0.667 61.279 62.100 -0.256 0.000 1.015 61 T CB 1.612 70.215 68.868 -0.442 0.000 1.103 61 T HN 0.041 nan 8.240 nan 0.000 0.496 62 S N 0.935 116.595 115.700 -0.068 0.000 2.501 62 S HA 0.588 5.056 4.470 -0.003 0.000 0.301 62 S C -0.670 173.926 174.600 -0.006 0.000 1.096 62 S CA -0.754 57.435 58.200 -0.017 0.000 1.063 62 S CB 1.078 64.288 63.200 0.015 0.000 1.042 62 S HN 0.779 nan 8.310 nan 0.000 0.494 63 L N 4.384 125.608 121.223 0.002 0.000 2.319 63 L HA 0.573 4.910 4.340 -0.003 0.000 0.280 63 L C -1.012 175.890 176.870 0.055 0.000 1.099 63 L CA 0.252 55.099 54.840 0.012 0.000 0.828 63 L CB 0.582 42.640 42.059 -0.002 0.000 1.150 63 L HN 0.422 nan 8.230 nan 0.000 0.442 64 V N 5.410 125.384 119.914 0.099 0.000 2.709 64 V HA 0.481 4.599 4.120 -0.003 0.000 0.308 64 V C -0.668 175.554 176.094 0.212 0.000 1.062 64 V CA -0.634 61.762 62.300 0.160 0.000 0.901 64 V CB 1.829 33.801 31.823 0.249 0.000 1.003 64 V HN 0.841 nan 8.190 nan 0.000 0.425 65 Q N 6.493 126.400 119.800 0.178 0.000 2.310 65 Q HA 0.571 4.908 4.340 -0.003 0.000 0.270 65 Q C -2.701 173.398 176.000 0.166 0.000 1.025 65 Q CA -1.591 54.330 55.803 0.197 0.000 0.772 65 Q CB 2.704 31.509 28.738 0.112 0.000 1.253 65 Q HN 0.559 nan 8.270 nan 0.000 0.450 66 P HA 0.048 nan 4.420 nan 0.000 0.274 66 P C -0.377 176.974 177.300 0.086 0.000 1.231 66 P CA -0.373 62.788 63.100 0.102 0.000 0.790 66 P CB 0.767 32.507 31.700 0.066 0.000 0.951 67 V N 2.233 122.179 119.914 0.054 0.000 2.644 67 V HA -0.126 3.992 4.120 -0.003 0.000 0.305 67 V C 0.476 176.614 176.094 0.074 0.000 1.053 67 V CA 0.563 62.895 62.300 0.054 0.000 1.186 67 V CB -0.876 30.969 31.823 0.037 0.000 0.895 67 V HN 0.569 nan 8.190 nan 0.000 0.490 68 D N 4.135 124.579 120.400 0.074 0.000 2.586 68 D HA 0.348 4.986 4.640 -0.003 0.000 0.234 68 D C 1.125 177.486 176.300 0.102 0.000 1.132 68 D CA 1.842 55.894 54.000 0.086 0.000 0.860 68 D CB 0.299 41.139 40.800 0.066 0.000 1.159 68 D HN 0.988 nan 8.370 nan 0.000 0.490 69 G N 1.990 110.876 108.800 0.143 0.000 2.175 69 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.244 69 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.244 69 G C 0.235 175.307 174.900 0.287 0.000 0.982 69 G CA -0.125 45.086 45.100 0.184 0.000 0.641 69 G HN 0.529 nan 8.290 nan 0.000 0.527 70 E N 1.160 121.482 120.200 0.204 0.000 2.221 70 E HA 0.548 4.896 4.350 -0.003 0.000 0.268 70 E C -2.373 174.186 176.600 -0.067 0.000 0.933 70 E CA -2.010 54.452 56.400 0.103 0.000 0.809 70 E CB 2.463 32.171 29.700 0.014 0.000 1.190 70 E HN 0.185 nan 8.360 nan 0.000 0.406 71 P HA 0.135 nan 4.420 nan 0.000 0.278 71 P C -1.112 175.935 177.300 -0.421 0.000 1.258 71 P CA -0.422 62.248 63.100 -0.717 0.000 0.811 71 P CB 0.607 31.439 31.700 -1.446 0.000 1.063 72 F N 1.461 121.058 119.950 -0.589 0.000 2.404 72 F HA 0.342 4.867 4.527 -0.003 0.000 0.345 72 F C -0.584 174.866 175.800 -0.584 0.000 1.110 72 F CA -0.558 57.037 58.000 -0.676 0.000 1.130 72 F CB 0.896 39.094 39.000 -1.336 0.000 1.129 72 F HN -0.043 nan 8.300 nan 0.000 0.500 73 V N 7.920 127.161 119.914 -1.123 0.000 2.348 73 V HA 0.188 4.306 4.120 -0.003 0.000 0.270 73 V C -0.392 175.010 176.094 -1.153 0.000 1.037 73 V CA -0.690 61.064 62.300 -0.910 0.000 0.872 73 V CB 0.854 32.228 31.823 -0.748 0.000 1.002 73 V HN 0.609 nan 8.190 nan 0.000 0.464 74 L N 6.580 127.467 121.223 -0.560 0.000 2.260 74 L HA 0.494 4.831 4.340 -0.003 0.000 0.289 74 L C 0.023 176.710 176.870 -0.305 0.000 1.057 74 L CA 0.224 54.911 54.840 -0.254 0.000 0.811 74 L CB 0.335 42.424 42.059 0.050 0.000 1.184 74 L HN 0.644 nan 8.230 nan 0.000 0.429 75 H N 4.755 123.806 119.070 -0.032 0.000 2.505 75 H HA 0.416 4.970 4.556 -0.003 0.000 0.355 75 H C -2.192 173.144 175.328 0.013 0.000 1.179 75 H CA -1.794 54.236 56.048 -0.031 0.000 1.343 75 H CB 0.168 29.906 29.762 -0.039 0.000 1.501 75 H HN 0.500 nan 8.280 nan 0.000 0.569 76 P HA 0.009 nan 4.420 nan 0.000 0.264 76 P C 0.746 178.101 177.300 0.092 0.000 1.193 76 P CA 1.218 64.369 63.100 0.084 0.000 0.763 76 P CB 0.510 32.246 31.700 0.060 0.000 0.810 77 G N 1.536 110.389 108.800 0.088 0.000 2.162 77 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.260 77 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.260 77 G C 0.100 175.068 174.900 0.113 0.000 0.976 77 G CA -0.014 45.137 45.100 0.084 0.000 0.655 77 G HN 0.618 nan 8.290 nan 0.000 0.533 78 E N -0.667 119.625 120.200 0.153 0.000 2.242 78 E HA 0.681 5.029 4.350 -0.003 0.000 0.275 78 E C -0.977 175.782 176.600 0.266 0.000 1.002 78 E CA -1.147 55.374 56.400 0.202 0.000 0.841 78 E CB 0.762 30.606 29.700 0.240 0.000 1.109 78 E HN 0.263 nan 8.360 nan 0.000 0.394 79 F N 5.136 125.144 119.950 0.096 0.000 2.507 79 F HA 0.494 5.018 4.527 -0.004 0.000 0.325 79 F C -1.201 174.730 175.800 0.218 0.000 1.116 79 F CA -0.551 57.509 58.000 0.101 0.000 0.930 79 F CB 1.216 40.185 39.000 -0.050 0.000 1.146 79 F HN 0.265 nan 8.300 nan 0.000 0.447 80 V N 3.958 123.671 119.914 -0.335 0.000 3.160 80 V HA 0.653 4.771 4.120 -0.003 0.000 0.310 80 V C -1.435 174.373 176.094 -0.477 0.000 1.181 80 V CA -1.265 60.923 62.300 -0.186 0.000 1.047 80 V CB 1.911 33.735 31.823 0.002 0.000 1.068 80 V HN 0.805 nan 8.190 nan 0.000 0.441 81 L N 2.093 123.175 121.223 -0.236 0.000 2.289 81 L HA 0.858 5.196 4.340 -0.003 0.000 0.285 81 L C 0.793 177.538 176.870 -0.209 0.000 1.049 81 L CA 0.123 54.834 54.840 -0.215 0.000 0.804 81 L CB 1.084 43.068 42.059 -0.125 0.000 1.195 81 L HN 1.039 nan 8.230 nan 0.000 0.428 82 G N 0.989 109.654 108.800 -0.223 0.000 3.075 82 G HA2 0.662 4.620 3.960 -0.003 0.000 0.253 82 G HA3 0.662 4.620 3.960 -0.003 0.000 0.253 82 G C -1.343 173.394 174.900 -0.273 0.000 1.353 82 G CA -0.396 44.487 45.100 -0.363 0.000 1.051 82 G HN 0.481 nan 8.290 nan 0.000 0.553 83 S N -1.594 113.934 115.700 -0.287 0.000 2.550 83 S HA 0.623 5.091 4.470 -0.003 0.000 0.270 83 S C -0.194 174.385 174.600 -0.036 0.000 1.145 83 S CA -0.176 57.949 58.200 -0.126 0.000 0.852 83 S CB 1.232 64.344 63.200 -0.148 0.000 1.119 83 S HN 1.207 nan 8.310 nan 0.000 0.465 84 T N 1.923 116.546 114.554 0.115 0.000 2.907 84 T HA 0.319 4.667 4.350 -0.003 0.000 0.298 84 T C 1.490 176.322 174.700 0.219 0.000 1.017 84 T CA -0.559 61.648 62.100 0.179 0.000 1.118 84 T CB 0.713 69.787 68.868 0.343 0.000 0.948 84 T HN 0.648 nan 8.240 nan 0.000 0.531 85 L N 0.341 121.639 121.223 0.125 0.000 2.093 85 L HA 0.074 4.412 4.340 -0.003 0.000 0.208 85 L C 0.772 177.675 176.870 0.056 0.000 1.085 85 L CA 1.248 56.155 54.840 0.113 0.000 0.755 85 L CB -0.178 41.913 42.059 0.053 0.000 0.904 85 L HN 0.704 nan 8.230 nan 0.000 0.435 86 E N 0.816 120.935 120.200 -0.134 0.000 2.383 86 E HA 0.224 4.572 4.350 -0.003 0.000 0.264 86 E C -0.658 175.408 176.600 -0.891 0.000 1.050 86 E CA 0.030 56.131 56.400 -0.498 0.000 0.896 86 E CB 1.178 30.430 29.700 -0.747 0.000 0.982 86 E HN 0.192 nan 8.360 nan 0.000 0.424 87 L N 3.597 124.280 121.223 -0.899 0.000 2.272 87 L HA 0.434 4.772 4.340 -0.003 0.000 0.289 87 L C -1.366 175.144 176.870 -0.600 0.000 1.032 87 L CA -0.327 54.025 54.840 -0.813 0.000 0.810 87 L CB 0.192 41.931 42.059 -0.533 0.000 1.205 87 L HN 0.408 nan 8.230 nan 0.000 0.422 88 F N 2.369 122.261 119.950 -0.097 0.000 2.421 88 F HA 0.524 5.049 4.527 -0.002 0.000 0.337 88 F C 0.369 176.162 175.800 -0.012 0.000 1.105 88 F CA -0.517 57.481 58.000 -0.004 0.000 1.049 88 F CB 2.020 41.072 39.000 0.087 0.000 1.139 88 F HN 0.291 nan 8.300 nan 0.000 0.479 89 T N 4.644 119.288 114.554 0.150 0.000 2.864 89 T HA 0.538 4.886 4.350 -0.003 0.000 0.299 89 T C -0.670 174.092 174.700 0.104 0.000 1.011 89 T CA -0.518 61.629 62.100 0.078 0.000 0.975 89 T CB 0.771 69.644 68.868 0.008 0.000 0.962 89 T HN 0.132 nan 8.240 nan 0.000 0.448 90 L N 5.937 127.237 121.223 0.128 0.000 2.343 90 L HA 0.578 4.916 4.340 -0.003 0.000 0.275 90 L C -1.787 175.129 176.870 0.076 0.000 1.056 90 L CA -1.961 52.944 54.840 0.109 0.000 0.804 90 L CB 0.549 42.688 42.059 0.134 0.000 1.203 90 L HN 0.360 nan 8.230 nan 0.000 0.440 91 P HA 0.148 nan 4.420 nan 0.000 0.279 91 P C -0.480 176.845 177.300 0.042 0.000 1.282 91 P CA -0.370 62.752 63.100 0.036 0.000 0.788 91 P CB 0.607 32.318 31.700 0.019 0.000 1.139 92 D N -0.778 119.640 120.400 0.030 0.000 2.363 92 D HA -0.108 4.530 4.640 -0.003 0.000 0.226 92 D C 0.558 176.866 176.300 0.013 0.000 1.020 92 D CA 0.598 54.615 54.000 0.029 0.000 0.892 92 D CB -1.034 39.776 40.800 0.016 0.000 0.900 92 D HN 0.324 nan 8.370 nan 0.000 0.531 93 N N -0.465 118.240 118.700 0.008 0.000 2.194 93 N HA 0.130 4.868 4.740 -0.003 0.000 0.231 93 N C -0.687 174.819 175.510 -0.006 0.000 1.247 93 N CA -0.417 52.630 53.050 -0.004 0.000 0.884 93 N CB 0.318 38.800 38.487 -0.008 0.000 1.146 93 N HN 0.007 nan 8.380 nan 0.000 0.516 94 L N 0.778 122.003 121.223 0.003 0.000 2.371 94 L HA 0.891 5.229 4.340 -0.003 0.000 0.262 94 L C -0.841 176.032 176.870 0.004 0.000 1.006 94 L CA -1.382 53.460 54.840 0.003 0.000 0.818 94 L CB 1.849 43.918 42.059 0.016 0.000 1.354 94 L HN 0.222 nan 8.230 nan 0.000 0.415 95 A N 0.835 123.653 122.820 -0.003 0.000 2.386 95 A HA 0.906 5.224 4.320 -0.003 0.000 0.311 95 A C -0.275 177.363 177.584 0.090 0.000 1.068 95 A CA -0.058 51.989 52.037 0.015 0.000 0.743 95 A CB 1.562 20.508 19.000 -0.091 0.000 1.258 95 A HN 0.766 nan 8.150 nan 0.000 0.429 96 G N 0.380 109.235 108.800 0.093 0.000 2.509 96 G HA2 0.644 4.602 3.960 -0.003 0.000 0.328 96 G HA3 0.644 4.602 3.960 -0.003 0.000 0.328 96 G C -0.654 174.287 174.900 0.068 0.000 1.194 96 G CA -0.759 44.368 45.100 0.046 0.000 0.967 96 G HN 0.724 nan 8.290 nan 0.000 0.488 97 R N 0.216 120.678 120.500 -0.064 0.000 2.561 97 R HA 0.311 4.649 4.340 -0.003 0.000 0.297 97 R C -1.416 174.765 176.300 -0.199 0.000 0.969 97 R CA -0.922 55.052 56.100 -0.210 0.000 0.879 97 R CB 2.286 32.423 30.300 -0.272 0.000 1.178 97 R HN 0.277 nan 8.270 nan 0.000 0.445 98 L N 4.632 125.722 121.223 -0.221 0.000 2.321 98 L HA 0.304 4.642 4.340 -0.003 0.000 0.272 98 L C -0.167 176.619 176.870 -0.140 0.000 1.050 98 L CA 0.153 54.878 54.840 -0.191 0.000 0.893 98 L CB 0.526 42.454 42.059 -0.219 0.000 1.272 98 L HN 0.664 nan 8.230 nan 0.000 0.435 99 E N 1.905 122.037 120.200 -0.113 0.000 2.292 99 E HA 0.462 4.810 4.350 -0.003 0.000 0.258 99 E C 0.267 176.831 176.600 -0.061 0.000 1.115 99 E CA -0.491 55.855 56.400 -0.089 0.000 0.929 99 E CB 1.267 30.919 29.700 -0.081 0.000 1.161 99 E HN 0.605 nan 8.360 nan 0.000 0.453 100 G N 0.146 108.913 108.800 -0.054 0.000 2.509 100 G HA2 0.341 4.299 3.960 -0.003 0.000 0.269 100 G HA3 0.341 4.299 3.960 -0.003 0.000 0.269 100 G C -0.446 174.440 174.900 -0.024 0.000 1.416 100 G CA -0.367 44.709 45.100 -0.039 0.000 1.052 100 G HN 0.196 nan 8.290 nan 0.000 0.542 101 K N -0.566 119.825 120.400 -0.014 0.000 2.422 101 K HA 0.340 4.658 4.320 -0.003 0.000 0.251 101 K C 0.668 177.265 176.600 -0.005 0.000 0.933 101 K CA -0.640 55.644 56.287 -0.004 0.000 0.798 101 K CB 2.097 34.602 32.500 0.009 0.000 1.238 101 K HN 0.373 nan 8.250 nan 0.000 0.428 102 S N 1.253 116.951 115.700 -0.004 0.000 2.383 102 S HA -0.147 4.321 4.470 -0.003 0.000 0.229 102 S C 1.511 176.112 174.600 0.002 0.000 1.030 102 S CA 1.951 60.149 58.200 -0.003 0.000 1.002 102 S CB -0.018 63.180 63.200 -0.002 0.000 0.829 102 S HN 0.628 nan 8.310 nan 0.000 0.467 103 S N 1.170 116.875 115.700 0.007 0.000 2.400 103 S HA 0.012 4.480 4.470 -0.003 0.000 0.232 103 S C 1.679 176.289 174.600 0.017 0.000 1.025 103 S CA 1.283 59.491 58.200 0.013 0.000 0.993 103 S CB -0.342 62.868 63.200 0.018 0.000 0.808 103 S HN 0.485 nan 8.310 nan 0.000 0.478 104 L N 0.373 121.605 121.223 0.015 0.000 2.162 104 L HA 0.092 4.430 4.340 -0.003 0.000 0.205 104 L C 2.718 179.592 176.870 0.007 0.000 1.086 104 L CA 0.919 55.770 54.840 0.018 0.000 0.778 104 L CB -0.929 41.143 42.059 0.021 0.000 0.928 104 L HN 0.390 nan 8.230 nan 0.000 0.446 105 G N 0.045 108.843 108.800 -0.004 0.000 2.443 105 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.219 105 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.219 105 G C 1.680 176.579 174.900 -0.001 0.000 1.131 105 G CA 0.170 45.264 45.100 -0.011 0.000 0.775 105 G HN 0.282 nan 8.290 nan 0.000 0.547 106 R N -0.450 120.053 120.500 0.004 0.000 2.280 106 R HA 0.191 4.529 4.340 -0.003 0.000 0.207 106 R C 1.714 178.021 176.300 0.011 0.000 1.043 106 R CA 0.328 56.433 56.100 0.007 0.000 1.006 106 R CB -0.114 30.191 30.300 0.008 0.000 0.885 106 R HN 0.353 nan 8.270 nan 0.000 0.467 107 L N -1.255 119.976 121.223 0.014 0.000 2.640 107 L HA 0.289 4.627 4.340 -0.003 0.000 0.230 107 L C 0.990 177.869 176.870 0.016 0.000 1.123 107 L CA 0.212 55.063 54.840 0.018 0.000 0.900 107 L CB 0.699 42.774 42.059 0.026 0.000 1.146 107 L HN 0.369 nan 8.230 nan 0.000 0.484 108 G N 1.147 109.954 108.800 0.012 0.000 2.141 108 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.231 108 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.231 108 G C -0.281 174.627 174.900 0.013 0.000 0.984 108 G CA -0.130 44.978 45.100 0.013 0.000 0.660 108 G HN 0.130 nan 8.290 nan 0.000 0.525 109 L N 1.617 122.845 121.223 0.008 0.000 2.257 109 L HA 0.765 5.103 4.340 -0.003 0.000 0.290 109 L C -0.025 176.827 176.870 -0.031 0.000 1.044 109 L CA -0.872 53.971 54.840 0.005 0.000 0.810 109 L CB 0.760 42.830 42.059 0.020 0.000 1.193 109 L HN 0.135 nan 8.230 nan 0.000 0.425 110 L N 5.020 126.201 121.223 -0.070 0.000 2.305 110 L HA 0.468 4.806 4.340 -0.003 0.000 0.284 110 L C -0.028 176.697 176.870 -0.242 0.000 1.013 110 L CA -0.544 54.181 54.840 -0.192 0.000 0.819 110 L CB 1.704 43.571 42.059 -0.321 0.000 1.227 110 L HN 0.518 nan 8.230 nan 0.000 0.417 111 T N 1.765 116.211 114.554 -0.181 0.000 2.728 111 T HA 0.212 4.560 4.350 -0.003 0.000 0.296 111 T C 1.014 175.621 174.700 -0.155 0.000 0.940 111 T CA -0.389 61.638 62.100 -0.121 0.000 1.013 111 T CB 0.578 69.411 68.868 -0.057 0.000 0.912 111 T HN 0.430 nan 8.240 nan 0.000 0.484 112 H N 1.941 121.048 119.070 0.062 0.000 2.372 112 H HA 0.030 4.584 4.556 -0.004 0.000 0.301 112 H C 1.255 176.583 175.328 -0.000 0.000 1.065 112 H CA 0.587 56.664 56.048 0.048 0.000 1.364 112 H CB -0.042 29.783 29.762 0.105 0.000 1.406 112 H HN 0.625 nan 8.280 nan 0.000 0.521 113 S N 0.704 116.470 115.700 0.109 0.000 3.378 113 S HA -0.202 4.266 4.470 -0.003 0.000 0.365 113 S C 1.584 176.183 174.600 -0.003 0.000 0.951 113 S CA 0.775 58.978 58.200 0.005 0.000 1.274 113 S CB -1.163 61.992 63.200 -0.073 0.000 0.915 113 S HN 0.634 nan 8.310 nan 0.000 0.513 114 T N 0.732 115.313 114.554 0.045 0.000 2.759 114 T HA -0.161 4.187 4.350 -0.003 0.000 0.269 114 T C 1.870 176.560 174.700 -0.017 0.000 1.042 114 T CA 1.747 63.857 62.100 0.016 0.000 1.140 114 T CB -0.264 68.607 68.868 0.005 0.000 0.864 114 T HN 0.819 nan 8.240 nan 0.000 0.455 115 A N -0.473 122.333 122.820 -0.024 0.000 2.168 115 A HA 0.434 4.752 4.320 -0.003 0.000 0.215 115 A C 2.170 179.720 177.584 -0.057 0.000 1.152 115 A CA 1.462 53.486 52.037 -0.022 0.000 0.716 115 A CB -1.123 17.863 19.000 -0.022 0.000 0.794 115 A HN 0.966 nan 8.150 nan 0.000 0.465 116 G N -0.824 107.890 108.800 -0.144 0.000 5.266 116 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.262 116 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.262 116 G C 0.201 174.826 174.900 -0.457 0.000 1.359 116 G CA 0.699 45.593 45.100 -0.343 0.000 0.955 116 G HN 0.541 nan 8.290 nan 0.000 0.754 117 F N 1.864 121.754 119.950 -0.100 0.000 2.399 117 F HA 0.653 5.179 4.527 -0.002 0.000 0.334 117 F C 0.580 176.255 175.800 -0.209 0.000 1.097 117 F CA -1.143 56.781 58.000 -0.127 0.000 1.076 117 F CB 1.350 40.298 39.000 -0.086 0.000 1.162 117 F HN 0.026 nan 8.300 nan 0.000 0.495 118 I N 2.839 123.386 120.570 -0.038 0.000 2.325 118 I HA 0.131 4.299 4.170 -0.003 0.000 0.291 118 I C 0.142 176.196 176.117 -0.105 0.000 1.019 118 I CA -0.848 60.308 61.300 -0.241 0.000 1.302 118 I CB 0.175 38.010 38.000 -0.276 0.000 1.401 118 I HN 0.511 nan 8.210 nan 0.000 0.485 119 D N 8.404 128.697 120.400 -0.177 0.000 2.372 119 D HA 0.155 4.792 4.640 -0.003 0.000 0.243 119 D C -2.156 174.193 176.300 0.082 0.000 1.121 119 D CA -0.849 53.136 54.000 -0.025 0.000 0.898 119 D CB 0.896 41.697 40.800 0.002 0.000 1.202 119 D HN 0.242 nan 8.370 nan 0.000 0.428 120 P HA -0.039 nan 4.420 nan 0.000 0.260 120 P C 0.853 178.256 177.300 0.170 0.000 1.172 120 P CA 0.574 63.731 63.100 0.095 0.000 0.760 120 P CB 0.431 32.164 31.700 0.054 0.000 0.773 121 G N 2.545 111.443 108.800 0.164 0.000 2.217 121 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.246 121 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.246 121 G C -0.018 175.033 174.900 0.251 0.000 0.990 121 G CA -0.270 44.941 45.100 0.185 0.000 0.627 121 G HN 0.545 nan 8.290 nan 0.000 0.522 122 F N 2.478 122.505 119.950 0.129 0.000 2.529 122 F HA 0.567 5.091 4.527 -0.005 0.000 0.365 122 F C 0.523 176.391 175.800 0.114 0.000 1.102 122 F CA 0.545 58.607 58.000 0.103 0.000 1.271 122 F CB 1.301 40.213 39.000 -0.147 0.000 1.120 122 F HN 0.175 nan 8.300 nan 0.000 0.579 123 S N 4.178 119.422 115.700 -0.761 0.000 2.672 123 S HA 0.819 5.287 4.470 -0.003 0.000 0.291 123 S C -0.450 173.681 174.600 -0.781 0.000 1.145 123 S CA 0.251 58.134 58.200 -0.529 0.000 1.013 123 S CB 0.658 63.733 63.200 -0.208 0.000 1.017 123 S HN 1.431 nan 8.310 nan 0.000 0.487 124 G N 3.226 111.778 108.800 -0.414 0.000 2.341 124 G HA2 0.203 4.161 3.960 -0.003 0.000 0.293 124 G HA3 0.203 4.161 3.960 -0.003 0.000 0.293 124 G C -1.698 173.332 174.900 0.217 0.000 1.298 124 G CA -0.934 44.104 45.100 -0.103 0.000 0.868 124 G HN 0.727 nan 8.290 nan 0.000 0.540 125 H N -0.807 118.391 119.070 0.213 0.000 2.547 125 H HA 0.478 5.032 4.556 -0.002 0.000 0.362 125 H C 0.001 175.542 175.328 0.356 0.000 1.181 125 H CA 0.314 56.515 56.048 0.256 0.000 1.376 125 H CB 1.562 31.390 29.762 0.110 0.000 1.488 125 H HN 0.247 nan 8.280 nan 0.000 0.583 126 I N 1.482 122.296 120.570 0.407 0.000 2.377 126 I HA 0.056 4.224 4.170 -0.003 0.000 0.293 126 I C 0.316 176.478 176.117 0.075 0.000 0.987 126 I CA -0.369 61.037 61.300 0.177 0.000 1.185 126 I CB 1.574 39.592 38.000 0.031 0.000 1.341 126 I HN 0.424 nan 8.210 nan 0.000 0.455 127 T N 7.536 122.079 114.554 -0.018 0.000 2.749 127 T HA 0.440 4.788 4.350 -0.003 0.000 0.295 127 T C -0.087 174.570 174.700 -0.070 0.000 0.936 127 T CA -0.318 61.745 62.100 -0.062 0.000 1.060 127 T CB 0.155 68.956 68.868 -0.113 0.000 0.904 127 T HN 0.248 nan 8.240 nan 0.000 0.500 128 L N 3.859 125.039 121.223 -0.072 0.000 2.282 128 L HA 0.436 4.774 4.340 -0.003 0.000 0.288 128 L C 0.463 177.298 176.870 -0.058 0.000 1.033 128 L CA -0.733 54.075 54.840 -0.054 0.000 0.807 128 L CB 1.033 43.060 42.059 -0.053 0.000 1.209 128 L HN 0.564 nan 8.230 nan 0.000 0.423 129 E N 5.049 125.265 120.200 0.026 0.000 2.089 129 E HA 0.471 4.819 4.350 -0.003 0.000 0.284 129 E C -1.085 175.604 176.600 0.148 0.000 1.023 129 E CA -0.184 56.273 56.400 0.094 0.000 0.819 129 E CB 1.030 30.986 29.700 0.426 0.000 1.076 129 E HN 0.414 nan 8.360 nan 0.000 0.396 130 L N 2.233 123.405 121.223 -0.085 0.000 2.333 130 L HA 0.480 4.818 4.340 -0.003 0.000 0.280 130 L C -0.165 176.791 176.870 0.143 0.000 1.004 130 L CA -0.650 54.208 54.840 0.029 0.000 0.820 130 L CB 1.879 43.931 42.059 -0.012 0.000 1.247 130 L HN 0.383 nan 8.230 nan 0.000 0.416 131 S N 1.729 117.571 115.700 0.237 0.000 2.536 131 S HA 0.457 4.925 4.470 -0.003 0.000 0.298 131 S C -0.852 173.838 174.600 0.151 0.000 1.083 131 S CA -0.657 57.728 58.200 0.308 0.000 0.995 131 S CB 1.829 65.325 63.200 0.495 0.000 1.058 131 S HN 0.587 nan 8.310 nan 0.000 0.488 132 N N 1.771 120.558 118.700 0.144 0.000 2.446 132 N HA 0.288 5.026 4.740 -0.003 0.000 0.265 132 N C 0.063 175.625 175.510 0.087 0.000 0.975 132 N CA -0.669 52.435 53.050 0.090 0.000 0.928 132 N CB 1.314 39.844 38.487 0.073 0.000 1.160 132 N HN 0.407 nan 8.380 nan 0.000 0.495 133 V N 1.093 121.046 119.914 0.065 0.000 3.319 133 V HA 0.606 4.724 4.120 -0.003 0.000 0.317 133 V C 0.884 177.001 176.094 0.039 0.000 1.411 133 V CA -0.191 62.143 62.300 0.057 0.000 1.112 133 V CB -0.522 31.334 31.823 0.055 0.000 1.031 133 V HN 0.567 nan 8.190 nan 0.000 0.448 134 A N 2.579 125.419 122.820 0.035 0.000 2.249 134 A HA 0.481 4.799 4.320 -0.003 0.000 0.281 134 A C 1.277 178.877 177.584 0.027 0.000 1.127 134 A CA 0.138 52.191 52.037 0.026 0.000 0.833 134 A CB 0.124 19.136 19.000 0.021 0.000 1.140 134 A HN 0.557 nan 8.150 nan 0.000 0.502 135 N N -0.990 117.722 118.700 0.021 0.000 2.336 135 N HA 0.126 4.864 4.740 -0.003 0.000 0.189 135 N C -0.422 175.100 175.510 0.020 0.000 1.113 135 N CA 0.334 53.396 53.050 0.020 0.000 0.858 135 N CB -0.208 38.289 38.487 0.016 0.000 0.970 135 N HN 0.443 nan 8.380 nan 0.000 0.471 136 L N 0.666 121.899 121.223 0.017 0.000 2.388 136 L HA 0.526 4.864 4.340 -0.003 0.000 0.264 136 L C -2.480 174.390 176.870 0.001 0.000 0.998 136 L CA -2.375 52.472 54.840 0.010 0.000 0.817 136 L CB 2.828 44.891 42.059 0.006 0.000 1.338 136 L HN -0.180 nan 8.230 nan 0.000 0.414 137 P HA 0.165 nan 4.420 nan 0.000 0.269 137 P C -0.995 176.253 177.300 -0.087 0.000 1.215 137 P CA 0.200 63.257 63.100 -0.071 0.000 0.780 137 P CB 0.806 32.446 31.700 -0.100 0.000 0.898 138 I N 1.440 121.936 120.570 -0.123 0.000 2.436 138 I HA 0.185 4.353 4.170 -0.003 0.000 0.289 138 I C 0.577 176.587 176.117 -0.177 0.000 1.010 138 I CA -0.689 60.554 61.300 -0.095 0.000 1.098 138 I CB 1.889 39.866 38.000 -0.038 0.000 1.266 138 I HN 0.258 nan 8.210 nan 0.000 0.434 139 T N 5.488 119.923 114.554 -0.198 0.000 2.727 139 T HA 0.465 4.813 4.350 -0.003 0.000 0.295 139 T C -0.262 174.182 174.700 -0.426 0.000 0.915 139 T CA -0.549 61.307 62.100 -0.406 0.000 1.066 139 T CB -0.007 68.563 68.868 -0.498 0.000 0.891 139 T HN 0.311 nan 8.240 nan 0.000 0.516 140 L N 4.092 125.105 121.223 -0.350 0.000 2.260 140 L HA 0.423 4.761 4.340 -0.003 0.000 0.289 140 L C -0.446 176.305 176.870 -0.197 0.000 1.057 140 L CA -0.970 53.789 54.840 -0.135 0.000 0.811 140 L CB 0.470 42.568 42.059 0.065 0.000 1.184 140 L HN 0.698 nan 8.230 nan 0.000 0.429 141 W N 4.919 126.283 121.300 0.106 0.000 2.316 141 W HA 0.364 5.022 4.660 -0.004 0.000 0.308 141 W C -1.997 174.607 176.519 0.141 0.000 1.106 141 W CA -2.031 55.376 57.345 0.104 0.000 1.262 141 W CB 0.474 29.972 29.460 0.063 0.000 1.233 141 W HN 0.249 nan 8.180 nan 0.000 0.447 142 P HA -0.009 nan 4.420 nan 0.000 0.260 142 P C 0.931 178.363 177.300 0.219 0.000 1.172 142 P CA 1.940 65.205 63.100 0.274 0.000 0.760 142 P CB 0.471 32.320 31.700 0.248 0.000 0.773 143 G N 2.362 111.254 108.800 0.152 0.000 2.232 143 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.226 143 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.226 143 G C 0.239 175.201 174.900 0.103 0.000 0.996 143 G CA 0.189 45.353 45.100 0.107 0.000 0.626 143 G HN 0.639 nan 8.290 nan 0.000 0.509 144 M N 0.554 120.245 119.600 0.151 0.000 2.226 144 M HA 0.625 5.103 4.480 -0.003 0.000 0.324 144 M C 0.224 176.582 176.300 0.098 0.000 1.112 144 M CA -0.064 55.314 55.300 0.130 0.000 1.176 144 M CB 0.348 33.070 32.600 0.204 0.000 1.430 144 M HN 0.040 nan 8.290 nan 0.000 0.462 145 K N 1.525 121.969 120.400 0.074 0.000 2.368 145 K HA 0.213 4.531 4.320 -0.003 0.000 0.282 145 K C -0.039 176.602 176.600 0.070 0.000 1.035 145 K CA -0.182 56.143 56.287 0.064 0.000 0.973 145 K CB 0.982 33.510 32.500 0.046 0.000 0.957 145 K HN 0.657 nan 8.250 nan 0.000 0.474 146 I N 0.810 121.419 120.570 0.065 0.000 4.403 146 I HA 0.231 4.399 4.170 -0.003 0.000 0.331 146 I C 0.247 176.385 176.117 0.034 0.000 1.327 146 I CA 0.244 61.578 61.300 0.057 0.000 1.175 146 I CB 1.065 39.101 38.000 0.061 0.000 1.165 146 I HN 0.787 nan 8.210 nan 0.000 0.413 147 G N 0.601 109.420 108.800 0.033 0.000 2.340 147 G HA2 0.467 4.425 3.960 -0.003 0.000 0.299 147 G HA3 0.467 4.425 3.960 -0.003 0.000 0.299 147 G C -2.000 172.912 174.900 0.019 0.000 1.291 147 G CA -0.479 44.628 45.100 0.012 0.000 0.841 147 G HN 0.230 nan 8.290 nan 0.000 0.500 148 Q N -0.976 118.823 119.800 -0.003 0.000 2.340 148 Q HA 0.681 5.019 4.340 -0.003 0.000 0.276 148 Q C -1.868 174.112 176.000 -0.033 0.000 1.048 148 Q CA -1.020 54.786 55.803 0.005 0.000 0.832 148 Q CB 2.810 31.552 28.738 0.007 0.000 1.373 148 Q HN 0.749 nan 8.270 nan 0.000 0.409 149 L N 1.996 123.205 121.223 -0.023 0.000 2.264 149 L HA 0.512 4.849 4.340 -0.003 0.000 0.289 149 L C -1.343 175.505 176.870 -0.037 0.000 1.044 149 L CA -0.022 54.767 54.840 -0.086 0.000 0.807 149 L CB 1.043 43.026 42.059 -0.128 0.000 1.192 149 L HN 0.902 nan 8.230 nan 0.000 0.425 150 C N 5.831 125.101 119.300 -0.051 0.000 2.382 150 C HA 0.715 5.173 4.460 -0.003 0.000 0.327 150 C C -0.032 174.958 174.990 0.001 0.000 1.250 150 C CA -1.133 57.876 59.018 -0.015 0.000 1.707 150 C CB 1.094 28.824 27.740 -0.017 0.000 2.272 150 C HN 0.680 nan 8.230 nan 0.000 0.506 151 M N 3.061 122.673 119.600 0.020 0.000 2.364 151 M HA 0.573 5.051 4.480 -0.003 0.000 0.334 151 M C -0.886 175.441 176.300 0.045 0.000 1.107 151 M CA -0.532 54.788 55.300 0.032 0.000 0.988 151 M CB 1.260 33.873 32.600 0.022 0.000 1.673 151 M HN 0.475 nan 8.290 nan 0.000 0.441 152 L N 2.994 124.252 121.223 0.060 0.000 2.334 152 L HA 0.532 4.870 4.340 -0.003 0.000 0.276 152 L C 0.446 177.322 176.870 0.009 0.000 1.014 152 L CA -0.450 54.417 54.840 0.044 0.000 0.815 152 L CB 1.358 43.460 42.059 0.071 0.000 1.268 152 L HN 0.523 nan 8.230 nan 0.000 0.428 153 R N 2.635 123.135 120.500 0.001 0.000 2.491 153 R HA 0.350 4.688 4.340 -0.003 0.000 0.283 153 R C -0.556 175.725 176.300 -0.030 0.000 1.072 153 R CA -0.448 55.645 56.100 -0.011 0.000 1.048 153 R CB 0.459 30.754 30.300 -0.008 0.000 0.983 153 R HN 0.510 nan 8.270 nan 0.000 0.450 154 L N 1.635 122.836 121.223 -0.037 0.000 2.453 154 L HA 0.030 4.368 4.340 -0.003 0.000 0.261 154 L C 2.074 178.921 176.870 -0.039 0.000 1.179 154 L CA 0.035 54.843 54.840 -0.053 0.000 0.813 154 L CB 1.123 43.153 42.059 -0.049 0.000 1.110 154 L HN 0.813 nan 8.230 nan 0.000 0.466 155 T N -2.424 112.104 114.554 -0.043 0.000 2.788 155 T HA -0.061 4.287 4.350 -0.003 0.000 0.268 155 T C 0.683 175.367 174.700 -0.028 0.000 1.044 155 T CA 0.879 62.960 62.100 -0.032 0.000 1.139 155 T CB -0.105 68.743 68.868 -0.033 0.000 0.867 155 T HN 0.676 nan 8.240 nan 0.000 0.454 156 S N -0.073 115.609 115.700 -0.031 0.000 2.615 156 S HA 0.625 5.093 4.470 -0.003 0.000 0.269 156 S C -3.474 171.109 174.600 -0.029 0.000 1.161 156 S CA -1.737 56.446 58.200 -0.027 0.000 0.817 156 S CB 1.256 64.439 63.200 -0.028 0.000 1.131 156 S HN 0.020 nan 8.310 nan 0.000 0.467 157 P HA 0.216 nan 4.420 nan 0.000 0.266 157 P C -0.342 176.938 177.300 -0.033 0.000 1.195 157 P CA 0.011 63.095 63.100 -0.026 0.000 0.768 157 P CB 0.442 32.126 31.700 -0.026 0.000 0.838 158 S N 1.606 117.292 115.700 -0.024 0.000 2.549 158 S HA 0.005 4.473 4.470 -0.003 0.000 0.283 158 S C 1.370 175.935 174.600 -0.059 0.000 1.320 158 S CA -0.198 57.987 58.200 -0.025 0.000 1.058 158 S CB 0.365 63.571 63.200 0.010 0.000 0.882 158 S HN 0.452 nan 8.310 nan 0.000 0.498 159 E N 2.865 122.999 120.200 -0.110 0.000 2.047 159 E HA -0.081 4.267 4.350 -0.003 0.000 0.191 159 E C 0.062 176.420 176.600 -0.403 0.000 0.987 159 E CA 1.430 57.667 56.400 -0.271 0.000 0.799 159 E CB 0.056 29.553 29.700 -0.338 0.000 0.752 159 E HN 0.821 nan 8.360 nan 0.000 0.449 160 H N 0.394 119.469 119.070 0.008 0.000 2.645 160 H HA 0.334 4.889 4.556 -0.002 0.000 0.257 160 H C -2.233 173.110 175.328 0.025 0.000 1.269 160 H CA -2.187 53.866 56.048 0.008 0.000 1.409 160 H CB 0.740 30.501 29.762 -0.003 0.000 1.434 160 H HN 0.182 nan 8.280 nan 0.000 0.505 161 P HA -0.032 nan 4.420 nan 0.000 0.274 161 P C 0.115 177.516 177.300 0.168 0.000 1.260 161 P CA -0.422 62.757 63.100 0.132 0.000 0.793 161 P CB 0.712 32.475 31.700 0.105 0.000 1.048 162 Y N 0.279 120.641 120.300 0.103 0.000 2.702 162 Y HA 0.250 4.797 4.550 -0.004 0.000 0.336 162 Y C 1.750 177.709 175.900 0.099 0.000 1.235 162 Y CA 2.293 60.471 58.100 0.129 0.000 1.492 162 Y CB -0.249 38.345 38.460 0.222 0.000 1.308 162 Y HN 0.741 nan 8.280 nan 0.000 0.589 163 G N 2.122 110.713 108.800 -0.348 0.000 2.254 163 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.225 163 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.225 163 G C 0.114 174.937 174.900 -0.130 0.000 1.003 163 G CA 0.081 45.069 45.100 -0.188 0.000 0.622 163 G HN 1.187 nan 8.290 nan 0.000 0.507 164 S N 0.845 116.492 115.700 -0.088 0.000 2.580 164 S HA 0.569 5.037 4.470 -0.003 0.000 0.274 164 S C 1.758 176.304 174.600 -0.091 0.000 1.329 164 S CA 0.903 59.076 58.200 -0.046 0.000 1.036 164 S CB 1.709 64.927 63.200 0.031 0.000 0.919 164 S HN 1.719 nan 8.310 nan 0.000 0.515 165 S N 2.472 118.126 115.700 -0.076 0.000 2.383 165 S HA -0.267 4.201 4.470 -0.003 0.000 0.229 165 S C 1.859 176.391 174.600 -0.114 0.000 1.030 165 S CA 1.194 59.340 58.200 -0.091 0.000 1.002 165 S CB -0.648 62.510 63.200 -0.070 0.000 0.829 165 S HN 0.846 nan 8.310 nan 0.000 0.467 166 R N 1.821 122.237 120.500 -0.140 0.000 2.120 166 R HA 0.173 4.511 4.340 -0.003 0.000 0.234 166 R C 2.271 178.473 176.300 -0.163 0.000 1.123 166 R CA 1.409 57.380 56.100 -0.215 0.000 0.975 166 R CB -1.027 28.990 30.300 -0.470 0.000 0.866 166 R HN 0.515 nan 8.270 nan 0.000 0.446 167 A N -0.509 122.243 122.820 -0.113 0.000 2.066 167 A HA 0.182 4.500 4.320 -0.003 0.000 0.218 167 A C 1.615 179.134 177.584 -0.108 0.000 1.157 167 A CA 0.880 52.870 52.037 -0.077 0.000 0.670 167 A CB -0.698 18.274 19.000 -0.047 0.000 0.804 167 A HN 0.585 nan 8.150 nan 0.000 0.453 168 G N -0.269 108.448 108.800 -0.140 0.000 2.198 168 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.260 168 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.260 168 G C 0.284 175.070 174.900 -0.190 0.000 1.025 168 G CA 0.405 45.419 45.100 -0.142 0.000 0.769 168 G HN 0.708 nan 8.290 nan 0.000 0.507 169 S N -0.715 114.803 115.700 -0.303 0.000 2.558 169 S HA 0.275 4.743 4.470 -0.003 0.000 0.288 169 S C 1.410 175.806 174.600 -0.340 0.000 1.318 169 S CA 0.589 58.502 58.200 -0.480 0.000 1.056 169 S CB 1.293 63.761 63.200 -1.221 0.000 0.853 169 S HN 0.552 nan 8.310 nan 0.000 0.505 170 K N 0.914 121.122 120.400 -0.320 0.000 2.370 170 K HA 0.139 4.457 4.320 -0.003 0.000 0.194 170 K C 0.045 176.344 176.600 -0.501 0.000 1.070 170 K CA 0.568 56.524 56.287 -0.551 0.000 0.998 170 K CB 0.317 32.220 32.500 -0.995 0.000 0.911 170 K HN 0.665 nan 8.250 nan 0.000 0.533 171 Y N 0.375 120.851 120.300 0.293 0.000 2.675 171 Y HA 0.200 4.748 4.550 -0.004 0.000 0.248 171 Y C 0.085 176.227 175.900 0.404 0.000 1.161 171 Y CA -0.993 57.318 58.100 0.351 0.000 1.203 171 Y CB 0.565 39.266 38.460 0.402 0.000 1.262 171 Y HN -0.099 nan 8.280 nan 0.000 0.544 172 Q N 1.381 121.430 119.800 0.415 0.000 2.263 172 Q HA 0.319 4.657 4.340 -0.003 0.000 0.289 172 Q C 1.230 177.275 176.000 0.075 0.000 1.061 172 Q CA 1.541 57.479 55.803 0.225 0.000 0.927 172 Q CB 0.463 29.247 28.738 0.076 0.000 1.154 172 Q HN 0.648 nan 8.270 nan 0.000 0.378 173 G N 2.768 111.534 108.800 -0.058 0.000 2.176 173 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.253 173 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.253 173 G C -0.248 174.690 174.900 0.063 0.000 0.979 173 G CA 0.315 45.402 45.100 -0.021 0.000 0.641 173 G HN 0.859 nan 8.290 nan 0.000 0.530 174 Q N -0.108 119.776 119.800 0.140 0.000 2.315 174 Q HA 0.483 4.821 4.340 -0.003 0.000 0.289 174 Q C 1.047 177.144 176.000 0.163 0.000 1.044 174 Q CA -0.126 55.784 55.803 0.179 0.000 0.920 174 Q CB 0.736 29.631 28.738 0.262 0.000 1.214 174 Q HN 0.193 nan 8.270 nan 0.000 0.392 175 R N 2.097 122.636 120.500 0.066 0.000 2.290 175 R HA 0.274 4.612 4.340 -0.003 0.000 0.197 175 R C 0.415 176.556 176.300 -0.265 0.000 0.913 175 R CA 0.799 56.853 56.100 -0.076 0.000 1.040 175 R CB 0.956 31.212 30.300 -0.075 0.000 0.992 175 R HN 0.830 nan 8.270 nan 0.000 0.500 176 G N 0.728 109.466 108.800 -0.104 0.000 2.975 176 G HA2 0.393 4.350 3.960 -0.003 0.000 0.291 176 G HA3 0.393 4.350 3.960 -0.003 0.000 0.291 176 G C -2.753 172.113 174.900 -0.057 0.000 1.334 176 G CA -0.912 44.112 45.100 -0.127 0.000 0.843 176 G HN -0.208 nan 8.290 nan 0.000 0.548 177 P HA 0.217 nan 4.420 nan 0.000 0.244 177 P C 0.105 177.380 177.300 -0.042 0.000 1.769 177 P CA -0.101 62.952 63.100 -0.079 0.000 1.102 177 P CB -0.413 31.209 31.700 -0.129 0.000 1.937 178 T N 4.669 119.226 114.554 0.004 0.000 2.891 178 T HA 0.045 4.393 4.350 -0.003 0.000 0.296 178 T C -1.902 172.841 174.700 0.070 0.000 1.025 178 T CA -0.220 61.927 62.100 0.078 0.000 1.149 178 T CB -0.784 68.211 68.868 0.212 0.000 1.007 178 T HN 0.267 nan 8.240 nan 0.000 0.528 179 P HA 0.091 nan 4.420 nan 0.000 0.269 179 P C 0.010 177.439 177.300 0.214 0.000 1.217 179 P CA -0.314 62.850 63.100 0.108 0.000 0.783 179 P CB 0.382 32.141 31.700 0.099 0.000 0.898 180 S N 1.324 117.150 115.700 0.210 0.000 2.552 180 S HA 0.033 4.501 4.470 -0.003 0.000 0.289 180 S C 0.544 175.340 174.600 0.327 0.000 1.304 180 S CA -0.026 58.345 58.200 0.285 0.000 1.063 180 S CB -0.211 63.130 63.200 0.236 0.000 0.848 180 S HN 0.269 nan 8.310 nan 0.000 0.499 181 R N 2.305 122.967 120.500 0.269 0.000 2.696 181 R HA 0.137 4.475 4.340 -0.003 0.000 0.355 181 R C 1.675 177.782 176.300 -0.321 0.000 1.138 181 R CA 0.337 56.334 56.100 -0.173 0.000 1.059 181 R CB 0.106 30.225 30.300 -0.301 0.000 1.380 181 R HN 0.798 nan 8.270 nan 0.000 0.578 182 S N -0.020 115.689 115.700 0.016 0.000 2.469 182 S HA -0.224 4.244 4.470 -0.003 0.000 0.238 182 S C 1.860 176.527 174.600 0.113 0.000 0.998 182 S CA 0.814 59.076 58.200 0.103 0.000 0.957 182 S CB -0.378 62.956 63.200 0.224 0.000 0.764 182 S HN 0.638 nan 8.310 nan 0.000 0.514 183 Y N 0.886 121.247 120.300 0.102 0.000 2.373 183 Y HA 0.286 4.834 4.550 -0.002 0.000 0.293 183 Y C 1.077 177.046 175.900 0.114 0.000 1.129 183 Y CA -0.397 57.732 58.100 0.048 0.000 1.226 183 Y CB -1.044 37.395 38.460 -0.035 0.000 1.000 183 Y HN 0.226 nan 8.280 nan 0.000 0.549 184 Q N 2.258 121.761 119.800 -0.496 0.000 2.311 184 Q HA 0.014 4.352 4.340 -0.003 0.000 0.272 184 Q C 0.328 176.300 176.000 -0.046 0.000 1.012 184 Q CA 0.279 55.938 55.803 -0.241 0.000 0.891 184 Q CB 0.199 28.708 28.738 -0.381 0.000 1.201 184 Q HN 0.448 nan 8.270 nan 0.000 0.391 185 N N 1.073 119.783 118.700 0.016 0.000 2.717 185 N HA -0.268 4.470 4.740 -0.003 0.000 0.248 185 N C -0.420 175.122 175.510 0.053 0.000 1.099 185 N CA 0.803 53.865 53.050 0.019 0.000 0.843 185 N CB -0.984 37.483 38.487 -0.034 0.000 1.155 185 N HN 0.571 nan 8.380 nan 0.000 0.580 186 F N 1.955 121.895 119.950 -0.017 0.000 2.623 186 F HA 0.018 4.543 4.527 -0.003 0.000 0.386 186 F C 1.116 176.924 175.800 0.013 0.000 1.068 186 F CA 0.191 58.196 58.000 0.008 0.000 1.265 186 F CB 0.325 39.350 39.000 0.041 0.000 1.026 186 F HN 0.113 nan 8.300 nan 0.000 0.568 187 I N 5.075 125.258 120.570 -0.645 0.000 2.693 187 I HA 0.751 4.919 4.170 -0.003 0.000 0.303 187 I C -0.885 174.897 176.117 -0.558 0.000 1.025 187 I CA -1.123 59.943 61.300 -0.389 0.000 1.086 187 I CB 2.239 40.099 38.000 -0.233 0.000 1.268 187 I HN 0.782 nan 8.210 nan 0.000 0.440 188 R N 2.696 123.110 120.500 -0.143 0.000 2.734 188 R HA 0.630 4.968 4.340 -0.003 0.000 0.271 188 R C -1.247 175.056 176.300 0.005 0.000 1.021 188 R CA -0.488 55.593 56.100 -0.032 0.000 0.893 188 R CB 1.671 32.097 30.300 0.210 0.000 1.244 188 R HN 0.921 nan 8.270 nan 0.000 0.464 189 S N 0.000 115.706 115.700 0.011 0.000 2.498 189 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 189 S CA 0.000 58.206 58.200 0.010 0.000 1.107 189 S CB 0.000 63.200 63.200 0.000 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517