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 2pwm_1_F DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVHXXX XXXXXMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMY 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 0.000 177.219 177.300 -0.135 0.000 1.155 1 P CA 0.000 63.026 63.100 -0.123 0.000 0.800 1 P CB 0.000 31.624 31.700 -0.126 0.000 0.726 2 I N 0.311 120.836 120.570 -0.075 0.000 2.509 2 I HA 0.640 4.810 4.170 0.000 0.000 0.293 2 I C -0.331 175.753 176.117 -0.056 0.000 1.020 2 I CA -1.093 60.180 61.300 -0.045 0.000 1.088 2 I CB 2.272 40.269 38.000 -0.005 0.000 1.267 2 I HN 0.127 nan 8.210 nan 0.000 0.430 3 V N 5.571 125.454 119.914 -0.052 0.000 3.078 3 V HA 0.400 4.520 4.120 0.000 0.000 0.311 3 V C -1.025 175.052 176.094 -0.028 0.000 1.138 3 V CA -0.378 61.895 62.300 -0.045 0.000 1.007 3 V CB 2.539 34.327 31.823 -0.058 0.000 1.045 3 V HN 0.821 nan 8.190 nan 0.000 0.432 4 Q N 3.105 122.891 119.800 -0.024 0.000 2.257 4 Q HA 0.375 4.715 4.340 0.000 0.000 0.255 4 Q C -0.501 175.488 176.000 -0.017 0.000 0.920 4 Q CA -0.627 55.166 55.803 -0.018 0.000 0.927 4 Q CB 1.343 30.072 28.738 -0.016 0.000 1.229 4 Q HN 0.937 nan 8.270 nan 0.000 0.433 5 N N 2.736 121.428 118.700 -0.014 0.000 2.495 5 N HA 0.105 4.845 4.740 0.000 0.000 0.294 5 N C 0.644 176.148 175.510 -0.011 0.000 1.276 5 N CA -0.367 52.675 53.050 -0.012 0.000 0.973 5 N CB 0.246 38.727 38.487 -0.009 0.000 1.143 5 N HN 0.657 nan 8.380 nan 0.000 0.589 6 L N -1.377 119.840 121.223 -0.010 0.000 2.465 6 L HA -0.031 4.309 4.340 0.000 0.000 0.224 6 L C 1.377 178.242 176.870 -0.008 0.000 1.145 6 L CA 0.947 55.782 54.840 -0.009 0.000 0.834 6 L CB -0.374 41.680 42.059 -0.008 0.000 0.944 6 L HN 0.493 nan 8.230 nan 0.000 0.451 7 Q N -0.277 119.518 119.800 -0.008 0.000 2.425 7 Q HA 0.138 4.478 4.340 0.000 0.000 0.204 7 Q C 1.535 177.530 176.000 -0.009 0.000 0.933 7 Q CA 0.778 56.576 55.803 -0.008 0.000 0.939 7 Q CB 0.489 29.223 28.738 -0.008 0.000 1.044 7 Q HN 0.430 nan 8.270 nan 0.000 0.513 8 G N -0.782 108.012 108.800 -0.009 0.000 2.157 8 G HA2 -0.212 3.748 3.960 0.000 0.000 0.239 8 G HA3 -0.212 3.748 3.960 0.000 0.000 0.239 8 G C -0.078 174.816 174.900 -0.010 0.000 0.982 8 G CA -0.253 44.841 45.100 -0.010 0.000 0.650 8 G HN 0.162 nan 8.290 nan 0.000 0.527 9 Q N 0.118 119.912 119.800 -0.010 0.000 2.227 9 Q HA 0.628 4.968 4.340 0.000 0.000 0.245 9 Q C 0.564 176.558 176.000 -0.009 0.000 0.926 9 Q CA -0.418 55.379 55.803 -0.010 0.000 0.895 9 Q CB 1.000 29.732 28.738 -0.010 0.000 1.230 9 Q HN 0.297 nan 8.270 nan 0.000 0.450 10 M N 2.423 122.018 119.600 -0.008 0.000 2.120 10 M HA 0.339 4.819 4.480 0.000 0.000 0.354 10 M C 0.055 176.354 176.300 -0.000 0.000 1.287 10 M CA -0.539 54.758 55.300 -0.006 0.000 1.103 10 M CB 0.139 32.737 32.600 -0.003 0.000 1.623 10 M HN 0.459 nan 8.290 nan 0.000 0.471 11 V N 0.390 120.307 119.914 0.005 0.000 3.160 11 V HA 0.603 4.723 4.120 0.000 0.000 0.310 11 V C -0.688 175.433 176.094 0.046 0.000 1.181 11 V CA -1.077 61.238 62.300 0.026 0.000 1.047 11 V CB 1.873 33.707 31.823 0.017 0.000 1.068 11 V HN 0.884 nan 8.190 nan 0.000 0.441 12 H N 1.277 120.333 119.070 -0.024 0.000 2.732 12 H HA 0.514 5.070 4.556 0.000 0.000 0.351 12 H C -0.197 175.120 175.328 -0.018 0.000 1.090 12 H CA 0.743 56.778 56.048 -0.021 0.000 1.431 12 H CB 1.014 30.764 29.762 -0.020 0.000 1.447 12 H HN 0.911 nan 8.280 nan 0.000 0.582 13 Q N 3.589 123.020 119.800 -0.614 0.000 2.340 13 Q HA 0.576 4.916 4.340 0.000 0.000 0.268 13 Q C -1.160 174.434 176.000 -0.676 0.000 1.031 13 Q CA -1.185 54.365 55.803 -0.421 0.000 0.804 13 Q CB 1.438 30.028 28.738 -0.246 0.000 1.286 13 Q HN 0.871 nan 8.270 nan 0.000 0.448 14 A N 3.969 126.595 122.820 -0.324 0.000 2.332 14 A HA 0.370 4.691 4.320 0.000 0.000 0.258 14 A C 0.033 177.556 177.584 -0.102 0.000 1.087 14 A CA -0.499 51.461 52.037 -0.129 0.000 0.802 14 A CB 0.200 19.225 19.000 0.042 0.000 1.042 14 A HN 0.852 nan 8.150 nan 0.000 0.489 15 I N 1.936 122.491 120.570 -0.025 0.000 2.741 15 I HA 0.004 4.174 4.170 0.000 0.000 0.288 15 I C 1.221 177.332 176.117 -0.010 0.000 1.192 15 I CA 0.219 61.505 61.300 -0.024 0.000 1.426 15 I CB 0.184 38.187 38.000 0.005 0.000 1.367 15 I HN 0.732 nan 8.210 nan 0.000 0.563 16 S N 6.770 122.458 115.700 -0.021 0.000 2.593 16 S HA 0.252 4.722 4.470 0.000 0.000 0.269 16 S C -1.723 172.884 174.600 0.011 0.000 1.334 16 S CA -1.152 57.042 58.200 -0.010 0.000 1.015 16 S CB 1.142 64.331 63.200 -0.018 0.000 0.912 16 S HN 0.390 nan 8.310 nan 0.000 0.541 17 P HA -0.146 nan 4.420 nan 0.000 0.216 17 P C 1.531 178.847 177.300 0.027 0.000 1.157 17 P CA 1.443 64.557 63.100 0.023 0.000 0.880 17 P CB 0.002 31.712 31.700 0.016 0.000 0.791 18 R N -1.066 119.444 120.500 0.017 0.000 2.096 18 R HA -0.108 4.232 4.340 0.000 0.000 0.240 18 R C 2.323 178.642 176.300 0.032 0.000 1.139 18 R CA 2.133 58.245 56.100 0.019 0.000 0.952 18 R CB -1.468 28.837 30.300 0.008 0.000 0.854 18 R HN 0.222 nan 8.270 nan 0.000 0.436 19 T N 1.396 115.966 114.554 0.026 0.000 2.708 19 T HA -0.124 4.226 4.350 0.000 0.000 0.266 19 T C 1.702 176.459 174.700 0.095 0.000 1.037 19 T CA 1.026 63.149 62.100 0.037 0.000 1.146 19 T CB -0.198 68.669 68.868 -0.002 0.000 0.865 19 T HN 0.022 nan 8.240 nan 0.000 0.435 20 L N 1.776 123.055 121.223 0.092 0.000 2.056 20 L HA 0.001 4.341 4.340 0.000 0.000 0.207 20 L C 2.035 178.996 176.870 0.151 0.000 1.078 20 L CA 1.500 56.431 54.840 0.152 0.000 0.749 20 L CB -0.860 41.268 42.059 0.115 0.000 0.901 20 L HN 0.136 nan 8.230 nan 0.000 0.433 21 N N 0.009 118.763 118.700 0.089 0.000 2.069 21 N HA -0.172 4.568 4.740 0.000 0.000 0.191 21 N C 1.846 177.394 175.510 0.064 0.000 1.031 21 N CA 1.658 54.745 53.050 0.060 0.000 0.852 21 N CB -0.599 37.910 38.487 0.036 0.000 1.018 21 N HN 0.444 nan 8.380 nan 0.000 0.423 22 A N 0.708 123.580 122.820 0.085 0.000 1.902 22 A HA -0.157 4.164 4.320 0.000 0.000 0.217 22 A C 2.096 179.771 177.584 0.152 0.000 1.181 22 A CA 1.140 53.232 52.037 0.092 0.000 0.623 22 A CB -1.102 17.949 19.000 0.085 0.000 0.818 22 A HN 0.629 nan 8.150 nan 0.000 0.443 23 W N 0.743 122.042 121.300 -0.001 0.000 2.358 23 W HA -0.167 4.493 4.660 0.000 0.000 0.303 23 W C 1.666 178.187 176.519 0.003 0.000 1.208 23 W CA 1.788 59.140 57.345 0.012 0.000 1.274 23 W CB -0.121 29.357 29.460 0.031 0.000 1.138 23 W HN 0.189 nan 8.180 nan 0.000 0.515 24 V N 1.871 121.718 119.914 -0.112 0.000 2.282 24 V HA -0.358 3.763 4.120 0.000 0.000 0.249 24 V C 2.388 178.341 176.094 -0.236 0.000 1.057 24 V CA 2.450 64.613 62.300 -0.229 0.000 1.032 24 V CB -0.937 30.846 31.823 -0.067 0.000 0.645 24 V HN 0.151 nan 8.190 nan 0.000 0.447 25 K N -0.556 119.765 120.400 -0.131 0.000 2.097 25 K HA -0.109 4.211 4.320 0.000 0.000 0.205 25 K C 2.060 178.565 176.600 -0.158 0.000 1.050 25 K CA 1.282 57.503 56.287 -0.110 0.000 0.938 25 K CB -0.332 32.139 32.500 -0.048 0.000 0.718 25 K HN 0.343 nan 8.250 nan 0.000 0.442 26 V N 0.945 120.751 119.914 -0.180 0.000 2.295 26 V HA -0.224 3.896 4.120 0.000 0.000 0.246 26 V C 2.255 178.106 176.094 -0.406 0.000 1.049 26 V CA 1.463 63.636 62.300 -0.210 0.000 1.024 26 V CB -0.284 31.489 31.823 -0.083 0.000 0.648 26 V HN 0.082 nan 8.190 nan 0.000 0.447 27 V N -0.029 119.492 119.914 -0.654 0.000 2.295 27 V HA -0.233 3.887 4.120 0.000 0.000 0.246 27 V C 2.572 178.411 176.094 -0.425 0.000 1.049 27 V CA 1.999 63.866 62.300 -0.721 0.000 1.024 27 V CB -0.660 30.662 31.823 -0.836 0.000 0.648 27 V HN 0.598 nan 8.190 nan 0.000 0.447 28 E N -0.235 119.791 120.200 -0.289 0.000 2.153 28 E HA -0.271 4.079 4.350 0.000 0.000 0.194 28 E C 2.147 178.661 176.600 -0.144 0.000 0.988 28 E CA 1.537 57.836 56.400 -0.168 0.000 0.811 28 E CB -0.052 29.575 29.700 -0.122 0.000 0.746 28 E HN 0.755 nan 8.360 nan 0.000 0.466 29 E N 0.380 120.483 120.200 -0.162 0.000 2.251 29 E HA -0.028 4.322 4.350 0.000 0.000 0.194 29 E C 1.329 177.845 176.600 -0.140 0.000 0.964 29 E CA 0.386 56.715 56.400 -0.119 0.000 0.868 29 E CB 0.378 30.024 29.700 -0.090 0.000 0.828 29 E HN 0.028 nan 8.360 nan 0.000 0.481 30 K N -0.330 119.938 120.400 -0.221 0.000 2.464 30 K HA 0.307 4.627 4.320 0.000 0.000 0.206 30 K C 0.066 176.414 176.600 -0.421 0.000 1.186 30 K CA 0.122 56.267 56.287 -0.236 0.000 0.990 30 K CB 1.397 33.797 32.500 -0.167 0.000 1.003 30 K HN -0.045 nan 8.250 nan 0.000 0.562 31 A N 1.236 123.640 122.820 -0.693 0.000 2.492 31 A HA 0.240 4.560 4.320 0.000 0.000 0.254 31 A C -0.524 176.257 177.584 -1.338 0.000 1.091 31 A CA 0.363 51.542 52.037 -1.431 0.000 0.768 31 A CB -0.305 17.465 19.000 -2.050 0.000 1.028 31 A HN 0.213 nan 8.150 nan 0.000 0.498 32 F N 2.382 121.533 119.950 -1.332 0.000 2.664 32 F HA 0.193 4.720 4.527 0.000 0.000 0.322 32 F C 1.273 176.816 175.800 -0.430 0.000 1.324 32 F CA -0.054 57.454 58.000 -0.820 0.000 1.154 32 F CB 0.335 38.861 39.000 -0.789 0.000 1.236 32 F HN 0.606 nan 8.300 nan 0.000 0.532 33 S N 0.514 116.114 115.700 -0.167 0.000 2.580 33 S HA 0.135 4.605 4.470 0.000 0.000 0.266 33 S C -1.360 173.255 174.600 0.024 0.000 1.354 33 S CA -0.932 57.267 58.200 -0.002 0.000 1.008 33 S CB 0.777 63.970 63.200 -0.012 0.000 0.898 33 S HN 0.182 nan 8.310 nan 0.000 0.555 34 P HA -0.086 nan 4.420 nan 0.000 0.219 34 P C 0.859 178.190 177.300 0.051 0.000 1.146 34 P CA 1.166 64.299 63.100 0.055 0.000 0.808 34 P CB -0.072 31.660 31.700 0.052 0.000 0.779 35 E N -0.275 119.945 120.200 0.033 0.000 2.209 35 E HA -0.116 4.234 4.350 0.000 0.000 0.196 35 E C 1.982 178.610 176.600 0.046 0.000 0.993 35 E CA 0.523 56.941 56.400 0.031 0.000 0.819 35 E CB -1.185 28.520 29.700 0.009 0.000 0.745 35 E HN 0.047 nan 8.360 nan 0.000 0.477 36 V N 0.370 120.308 119.914 0.040 0.000 2.515 36 V HA -0.218 3.902 4.120 0.000 0.000 0.250 36 V C 1.732 177.952 176.094 0.211 0.000 1.058 36 V CA 1.282 63.636 62.300 0.090 0.000 1.064 36 V CB -0.187 31.646 31.823 0.016 0.000 0.675 36 V HN 0.278 nan 8.190 nan 0.000 0.461 37 I N 0.670 121.341 120.570 0.168 0.000 2.113 37 I HA -0.126 4.044 4.170 0.000 0.000 0.238 37 I C -0.041 176.201 176.117 0.208 0.000 1.070 37 I CA 1.725 63.146 61.300 0.202 0.000 1.332 37 I CB -1.689 36.392 38.000 0.135 0.000 1.044 37 I HN 0.360 nan 8.210 nan 0.000 0.402 38 P HA -0.155 nan 4.420 nan 0.000 0.218 38 P C 1.771 179.127 177.300 0.094 0.000 1.148 38 P CA 1.439 64.595 63.100 0.094 0.000 0.822 38 P CB -0.098 31.639 31.700 0.062 0.000 0.784 39 M N -1.896 117.788 119.600 0.140 0.000 2.099 39 M HA -0.101 4.380 4.480 0.000 0.000 0.262 39 M C 2.130 178.550 176.300 0.200 0.000 1.067 39 M CA 1.567 56.965 55.300 0.164 0.000 1.124 39 M CB -1.873 30.844 32.600 0.194 0.000 1.353 39 M HN -0.053 nan 8.290 nan 0.000 0.410 40 F N 1.276 121.330 119.950 0.173 0.000 2.120 40 F HA -0.217 4.311 4.527 0.000 0.000 0.300 40 F C 2.549 178.279 175.800 -0.116 0.000 1.095 40 F CA 1.833 59.823 58.000 -0.017 0.000 1.249 40 F CB -0.464 38.551 39.000 0.025 0.000 0.995 40 F HN 0.081 nan 8.300 nan 0.000 0.480 41 S N 0.079 115.687 115.700 -0.153 0.000 2.370 41 S HA -0.191 4.279 4.470 0.000 0.000 0.226 41 S C 2.255 176.690 174.600 -0.276 0.000 1.033 41 S CA 1.214 59.266 58.200 -0.248 0.000 1.011 41 S CB -0.793 62.381 63.200 -0.043 0.000 0.852 41 S HN 0.578 nan 8.310 nan 0.000 0.457 42 A N 0.905 123.623 122.820 -0.170 0.000 1.872 42 A HA 0.126 4.447 4.320 0.000 0.000 0.214 42 A C 2.053 179.521 177.584 -0.192 0.000 1.187 42 A CA 0.903 52.858 52.037 -0.138 0.000 0.614 42 A CB -0.634 18.330 19.000 -0.061 0.000 0.826 42 A HN 0.460 nan 8.150 nan 0.000 0.442 43 L N 0.725 121.820 121.223 -0.213 0.000 2.201 43 L HA -0.115 4.225 4.340 0.000 0.000 0.212 43 L C 2.437 179.091 176.870 -0.361 0.000 1.105 43 L CA 1.364 56.073 54.840 -0.218 0.000 0.775 43 L CB -0.246 41.752 42.059 -0.101 0.000 0.913 43 L HN 0.569 nan 8.230 nan 0.000 0.440 44 S N -1.432 113.918 115.700 -0.584 0.000 2.631 44 S HA -0.033 4.438 4.470 0.000 0.000 0.217 44 S C 0.652 175.021 174.600 -0.384 0.000 0.958 44 S CA -0.476 57.363 58.200 -0.602 0.000 0.920 44 S CB -0.394 62.168 63.200 -1.064 0.000 0.776 44 S HN 0.387 nan 8.310 nan 0.000 0.517 45 E N 1.366 121.391 120.200 -0.290 0.000 2.558 45 E HA 0.316 4.666 4.350 0.000 0.000 0.255 45 E C 1.249 177.757 176.600 -0.154 0.000 0.968 45 E CA 0.907 57.191 56.400 -0.195 0.000 0.939 45 E CB -0.526 29.087 29.700 -0.145 0.000 0.921 45 E HN 0.505 nan 8.360 nan 0.000 0.477 46 G N 2.613 111.337 108.800 -0.127 0.000 2.162 46 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 46 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 46 G C 0.314 175.163 174.900 -0.084 0.000 0.976 46 G CA 0.098 45.143 45.100 -0.091 0.000 0.655 46 G HN 0.921 nan 8.290 nan 0.000 0.533 47 A N 0.792 123.543 122.820 -0.116 0.000 2.477 47 A HA 0.632 4.952 4.320 0.000 0.000 0.246 47 A C 1.138 178.705 177.584 -0.029 0.000 1.078 47 A CA 1.126 53.110 52.037 -0.087 0.000 0.770 47 A CB 0.111 19.017 19.000 -0.156 0.000 1.011 47 A HN 1.743 nan 8.150 nan 0.000 0.494 48 T N 0.993 115.568 114.554 0.035 0.000 2.813 48 T HA 0.341 4.691 4.350 0.000 0.000 0.297 48 T C -1.864 172.881 174.700 0.075 0.000 1.036 48 T CA -1.146 60.989 62.100 0.060 0.000 1.044 48 T CB 0.391 69.312 68.868 0.089 0.000 0.993 48 T HN 0.346 nan 8.240 nan 0.000 0.535 49 P HA -0.170 nan 4.420 nan 0.000 0.216 49 P C 1.763 179.171 177.300 0.180 0.000 1.150 49 P CA 1.183 64.419 63.100 0.227 0.000 0.843 49 P CB 0.009 31.761 31.700 0.087 0.000 0.787 50 Q N -0.218 119.631 119.800 0.082 0.000 2.061 50 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 50 Q C 1.527 177.565 176.000 0.064 0.000 0.984 50 Q CA 1.821 57.651 55.803 0.045 0.000 0.846 50 Q CB -0.446 28.261 28.738 -0.053 0.000 0.902 50 Q HN 0.223 nan 8.270 nan 0.000 0.421 51 D N 0.355 120.799 120.400 0.073 0.000 2.144 51 D HA -0.138 4.503 4.640 0.000 0.000 0.200 51 D C 2.078 178.383 176.300 0.008 0.000 0.978 51 D CA 0.851 54.887 54.000 0.060 0.000 0.833 51 D CB -0.140 40.694 40.800 0.058 0.000 0.961 51 D HN 0.332 nan 8.370 nan 0.000 0.470 52 L N 0.804 122.031 121.223 0.007 0.000 2.042 52 L HA -0.200 4.140 4.340 0.000 0.000 0.210 52 L C 2.021 178.896 176.870 0.007 0.000 1.076 52 L CA 1.227 56.036 54.840 -0.052 0.000 0.749 52 L CB -0.536 41.416 42.059 -0.178 0.000 0.893 52 L HN 0.017 nan 8.230 nan 0.000 0.432 53 N N -1.223 117.545 118.700 0.112 0.000 2.223 53 N HA -0.154 4.586 4.740 0.000 0.000 0.185 53 N C 1.657 177.229 175.510 0.103 0.000 1.016 53 N CA 1.494 54.625 53.050 0.135 0.000 0.863 53 N CB -0.041 38.547 38.487 0.168 0.000 0.983 53 N HN 0.255 nan 8.380 nan 0.000 0.429 54 T N 1.075 115.679 114.554 0.083 0.000 2.708 54 T HA -0.109 4.242 4.350 0.000 0.000 0.266 54 T C 1.919 176.691 174.700 0.120 0.000 1.037 54 T CA 1.092 63.246 62.100 0.090 0.000 1.146 54 T CB -0.138 68.775 68.868 0.075 0.000 0.865 54 T HN 0.217 nan 8.240 nan 0.000 0.435 55 M N 0.477 120.115 119.600 0.063 0.000 2.117 55 M HA -0.017 4.463 4.480 0.000 0.000 0.262 55 M C 2.235 178.730 176.300 0.325 0.000 1.065 55 M CA 1.589 56.925 55.300 0.060 0.000 1.114 55 M CB -0.637 31.738 32.600 -0.376 0.000 1.361 55 M HN 0.181 nan 8.290 nan 0.000 0.408 56 L N -0.061 121.279 121.223 0.195 0.000 2.083 56 L HA -0.199 4.141 4.340 0.000 0.000 0.209 56 L C 1.880 178.889 176.870 0.232 0.000 1.083 56 L CA 0.831 55.806 54.840 0.226 0.000 0.752 56 L CB -0.760 41.364 42.059 0.109 0.000 0.899 56 L HN 0.381 nan 8.230 nan 0.000 0.433 57 N N -0.948 117.864 118.700 0.187 0.000 2.461 57 N HA -0.063 4.678 4.740 0.000 0.000 0.188 57 N C 1.570 177.176 175.510 0.160 0.000 1.134 57 N CA 0.756 53.899 53.050 0.155 0.000 0.878 57 N CB 0.166 38.724 38.487 0.120 0.000 0.972 57 N HN 0.256 nan 8.380 nan 0.000 0.456 58 T N 0.326 115.011 114.554 0.219 0.000 3.023 58 T HA 0.048 4.399 4.350 0.000 0.000 0.266 58 T C 0.928 175.713 174.700 0.141 0.000 1.093 58 T CA 0.199 62.420 62.100 0.202 0.000 1.129 58 T CB 0.317 69.383 68.868 0.331 0.000 0.899 58 T HN -0.104 nan 8.240 nan 0.000 0.491 59 V N 2.593 122.615 119.914 0.180 0.000 2.425 59 V HA 0.398 4.518 4.120 0.000 0.000 0.276 59 V C 0.979 177.148 176.094 0.124 0.000 1.017 59 V CA -0.525 61.850 62.300 0.125 0.000 1.062 59 V CB 0.133 32.095 31.823 0.232 0.000 0.997 59 V HN 0.351 nan 8.190 nan 0.000 0.476 60 G N 3.385 112.228 108.800 0.071 0.000 2.389 60 G HA2 0.620 4.580 3.960 0.000 0.000 0.317 60 G HA3 0.620 4.580 3.960 0.000 0.000 0.317 60 G C 0.422 175.344 174.900 0.036 0.000 1.137 60 G CA 0.296 45.426 45.100 0.049 0.000 0.870 60 G HN 1.345 nan 8.290 nan 0.000 0.496 61 G N 1.162 109.958 108.800 -0.007 0.000 2.601 61 G HA2 -0.178 3.782 3.960 0.000 0.000 0.261 61 G HA3 -0.178 3.782 3.960 0.000 0.000 0.261 61 G C 0.431 175.355 174.900 0.040 0.000 1.289 61 G CA 0.194 45.237 45.100 -0.094 0.000 0.920 61 G HN 1.870 nan 8.290 nan 0.000 0.571 62 H N -0.432 118.724 119.070 0.145 0.000 2.655 62 H HA -0.242 4.314 4.556 0.000 0.000 0.313 62 H C 2.033 177.472 175.328 0.185 0.000 1.141 62 H CA 1.835 58.032 56.048 0.248 0.000 1.138 62 H CB -1.571 28.438 29.762 0.412 0.000 1.446 62 H HN 0.992 nan 8.280 nan 0.000 0.415 63 Q N -0.068 119.835 119.800 0.172 0.000 2.084 63 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 63 Q C 2.361 178.428 176.000 0.112 0.000 0.978 63 Q CA 1.538 57.415 55.803 0.123 0.000 0.844 63 Q CB -0.088 28.694 28.738 0.073 0.000 0.898 63 Q HN 0.452 nan 8.270 nan 0.000 0.426 64 A N 1.594 124.481 122.820 0.110 0.000 1.883 64 A HA -0.127 4.193 4.320 0.000 0.000 0.217 64 A C 2.477 180.111 177.584 0.084 0.000 1.186 64 A CA 2.072 54.159 52.037 0.083 0.000 0.624 64 A CB -1.251 17.789 19.000 0.066 0.000 0.822 64 A HN 0.642 nan 8.150 nan 0.000 0.444 65 A N -1.141 121.767 122.820 0.147 0.000 1.902 65 A HA -0.135 4.185 4.320 0.000 0.000 0.217 65 A C 2.149 179.701 177.584 -0.053 0.000 1.181 65 A CA 2.103 54.176 52.037 0.059 0.000 0.623 65 A CB -0.469 18.603 19.000 0.119 0.000 0.818 65 A HN 0.433 nan 8.150 nan 0.000 0.443 66 M N -1.045 118.573 119.600 0.029 0.000 2.175 66 M HA -0.110 4.370 4.480 0.000 0.000 0.264 66 M C 2.193 178.500 176.300 0.011 0.000 1.063 66 M CA 1.748 57.055 55.300 0.012 0.000 1.119 66 M CB -1.282 31.375 32.600 0.094 0.000 1.377 66 M HN 0.585 nan 8.290 nan 0.000 0.415 67 Q N 0.348 120.164 119.800 0.028 0.000 2.079 67 Q HA -0.090 4.251 4.340 0.000 0.000 0.200 67 Q C 2.066 178.068 176.000 0.004 0.000 0.974 67 Q CA 1.726 57.542 55.803 0.022 0.000 0.840 67 Q CB -0.353 28.402 28.738 0.028 0.000 0.898 67 Q HN 0.509 nan 8.270 nan 0.000 0.430 68 M N -0.969 118.626 119.600 -0.009 0.000 2.175 68 M HA -0.112 4.368 4.480 0.000 0.000 0.264 68 M C 1.624 177.901 176.300 -0.039 0.000 1.063 68 M CA 1.059 56.346 55.300 -0.022 0.000 1.119 68 M CB -0.097 32.487 32.600 -0.027 0.000 1.377 68 M HN 0.413 nan 8.290 nan 0.000 0.415 69 L N 0.745 121.927 121.223 -0.068 0.000 2.017 69 L HA -0.211 4.130 4.340 0.000 0.000 0.208 69 L C 2.213 179.077 176.870 -0.011 0.000 1.073 69 L CA 2.027 56.822 54.840 -0.076 0.000 0.745 69 L CB -0.884 41.090 42.059 -0.141 0.000 0.894 69 L HN 0.289 nan 8.230 nan 0.000 0.432 70 K N -0.481 119.924 120.400 0.009 0.000 2.032 70 K HA -0.242 4.078 4.320 0.000 0.000 0.209 70 K C 1.977 178.594 176.600 0.027 0.000 1.048 70 K CA 2.062 58.373 56.287 0.039 0.000 0.927 70 K CB -0.137 32.387 32.500 0.040 0.000 0.712 70 K HN 0.482 nan 8.250 nan 0.000 0.441 71 E N -0.605 119.599 120.200 0.007 0.000 2.085 71 E HA -0.166 4.184 4.350 0.000 0.000 0.194 71 E C 1.964 178.553 176.600 -0.018 0.000 0.994 71 E CA 1.856 58.253 56.400 -0.006 0.000 0.801 71 E CB -0.067 29.627 29.700 -0.009 0.000 0.743 71 E HN 0.339 nan 8.360 nan 0.000 0.453 72 T N 1.200 115.745 114.554 -0.016 0.000 2.684 72 T HA -0.160 4.190 4.350 0.000 0.000 0.267 72 T C 1.949 176.632 174.700 -0.030 0.000 1.036 72 T CA 1.064 63.149 62.100 -0.025 0.000 1.148 72 T CB -0.248 68.612 68.868 -0.013 0.000 0.863 72 T HN 0.113 nan 8.240 nan 0.000 0.436 73 I N 1.501 122.096 120.570 0.042 0.000 2.208 73 I HA -0.233 3.937 4.170 0.000 0.000 0.245 73 I C 2.401 178.501 176.117 -0.029 0.000 1.097 73 I CA 1.077 62.448 61.300 0.118 0.000 1.363 73 I CB -0.404 37.762 38.000 0.276 0.000 1.051 73 I HN 0.185 nan 8.210 nan 0.000 0.413 74 N N 0.581 119.267 118.700 -0.024 0.000 2.120 74 N HA -0.237 4.503 4.740 0.000 0.000 0.188 74 N C 1.740 177.178 175.510 -0.120 0.000 1.024 74 N CA 1.328 54.344 53.050 -0.055 0.000 0.852 74 N CB -0.347 38.125 38.487 -0.026 0.000 1.003 74 N HN 0.473 nan 8.380 nan 0.000 0.424 75 E N 0.786 120.909 120.200 -0.127 0.000 2.072 75 E HA -0.161 4.189 4.350 0.000 0.000 0.191 75 E C 1.131 177.578 176.600 -0.256 0.000 0.985 75 E CA 0.868 57.179 56.400 -0.147 0.000 0.801 75 E CB 0.157 29.793 29.700 -0.106 0.000 0.750 75 E HN 0.178 nan 8.360 nan 0.000 0.452 76 E N 0.466 120.410 120.200 -0.427 0.000 2.110 76 E HA -0.158 4.192 4.350 0.000 0.000 0.193 76 E C 1.949 177.941 176.600 -1.013 0.000 0.988 76 E CA 1.074 56.975 56.400 -0.831 0.000 0.804 76 E CB -0.325 28.530 29.700 -1.409 0.000 0.745 76 E HN 0.398 nan 8.360 nan 0.000 0.458 77 A N 1.309 123.613 122.820 -0.859 0.000 1.902 77 A HA -0.060 4.261 4.320 0.000 0.000 0.217 77 A C 2.391 179.891 177.584 -0.139 0.000 1.181 77 A CA 2.011 53.768 52.037 -0.467 0.000 0.623 77 A CB -0.499 18.406 19.000 -0.159 0.000 0.818 77 A HN 0.262 nan 8.150 nan 0.000 0.443 78 A N -0.612 122.127 122.820 -0.134 0.000 1.929 78 A HA -0.084 4.236 4.320 0.000 0.000 0.216 78 A C 1.945 179.510 177.584 -0.031 0.000 1.176 78 A CA 1.478 53.485 52.037 -0.051 0.000 0.628 78 A CB -0.348 18.619 19.000 -0.054 0.000 0.816 78 A HN 0.447 nan 8.150 nan 0.000 0.444 79 E N -0.800 119.354 120.200 -0.077 0.000 2.072 79 E HA -0.188 4.163 4.350 0.000 0.000 0.191 79 E C 1.830 178.460 176.600 0.051 0.000 0.985 79 E CA 0.769 57.145 56.400 -0.041 0.000 0.801 79 E CB -0.453 29.201 29.700 -0.076 0.000 0.750 79 E HN 0.869 nan 8.360 nan 0.000 0.452 80 W N 2.470 123.725 121.300 -0.075 0.000 2.317 80 W HA -0.256 4.404 4.660 0.000 0.000 0.318 80 W C 1.159 177.790 176.519 0.187 0.000 1.227 80 W CA 1.930 59.354 57.345 0.131 0.000 1.269 80 W CB -0.199 29.358 29.460 0.161 0.000 1.155 80 W HN 0.044 nan 8.180 nan 0.000 0.484 81 D N -0.360 120.191 120.400 0.251 0.000 2.123 81 D HA -0.221 4.419 4.640 0.000 0.000 0.196 81 D C 2.240 178.545 176.300 0.009 0.000 0.992 81 D CA 1.714 55.791 54.000 0.129 0.000 0.833 81 D CB -0.622 40.241 40.800 0.105 0.000 0.954 81 D HN 0.217 nan 8.370 nan 0.000 0.455 82 R N 0.168 120.659 120.500 -0.016 0.000 2.092 82 R HA 0.000 4.340 4.340 0.000 0.000 0.231 82 R C 2.109 178.326 176.300 -0.138 0.000 1.119 82 R CA 0.644 56.706 56.100 -0.063 0.000 0.970 82 R CB -0.112 30.158 30.300 -0.051 0.000 0.864 82 R HN 0.208 nan 8.270 nan 0.000 0.440 83 L N -0.541 120.561 121.223 -0.203 0.000 2.554 83 L HA 0.015 4.355 4.340 0.000 0.000 0.226 83 L C 0.113 176.534 176.870 -0.747 0.000 1.137 83 L CA 0.524 55.117 54.840 -0.412 0.000 0.863 83 L CB 0.045 41.842 42.059 -0.436 0.000 0.985 83 L HN 0.204 nan 8.230 nan 0.000 0.451 84 H N -1.297 117.535 119.070 -0.396 0.000 2.379 84 H HA 0.274 4.830 4.556 0.000 0.000 0.229 84 H C -2.397 172.800 175.328 -0.219 0.000 1.423 84 H CA -1.834 53.980 56.048 -0.390 0.000 1.375 84 H CB 0.092 29.462 29.762 -0.652 0.000 1.592 84 H HN -0.061 nan 8.280 nan 0.000 0.507 85 P HA 0.023 nan 4.420 nan 0.000 0.269 85 P C -0.283 176.964 177.300 -0.088 0.000 1.209 85 P CA -0.220 62.829 63.100 -0.086 0.000 0.776 85 P CB 1.114 32.749 31.700 -0.108 0.000 0.876 86 V N -0.555 119.320 119.914 -0.066 0.000 3.102 86 V HA 0.508 4.628 4.120 0.000 0.000 0.312 86 V C 0.083 176.141 176.094 -0.061 0.000 1.135 86 V CA -0.949 61.306 62.300 -0.076 0.000 1.022 86 V CB 1.239 33.064 31.823 0.004 0.000 1.056 86 V HN 0.517 nan 8.190 nan 0.000 0.436 97 R N 2.414 123.017 120.500 0.172 0.000 2.698 97 R HA 0.219 4.559 4.340 0.000 0.000 0.266 97 R C -0.789 175.704 176.300 0.322 0.000 1.026 97 R CA -0.155 56.071 56.100 0.210 0.000 1.102 97 R CB 0.468 30.885 30.300 0.195 0.000 0.978 97 R HN 0.527 nan 8.270 nan 0.000 0.436 98 E N 3.299 123.594 120.200 0.158 0.000 2.398 98 E HA 0.118 4.468 4.350 0.000 0.000 0.263 98 E C -1.909 174.632 176.600 -0.099 0.000 1.046 98 E CA -1.539 54.870 56.400 0.015 0.000 0.908 98 E CB 0.657 30.355 29.700 -0.003 0.000 0.963 98 E HN 0.549 nan 8.360 nan 0.000 0.431 99 P HA 0.125 nan 4.420 nan 0.000 0.275 99 P C -0.282 176.858 177.300 -0.267 0.000 1.227 99 P CA -0.191 62.425 63.100 -0.807 0.000 0.781 99 P CB 0.921 31.611 31.700 -1.684 0.000 0.906 100 R N 1.291 121.715 120.500 -0.126 0.000 2.549 100 R HA 0.328 4.668 4.340 0.000 0.000 0.259 100 R C 1.949 178.240 176.300 -0.014 0.000 1.095 100 R CA -0.396 55.726 56.100 0.036 0.000 1.148 100 R CB -0.472 29.866 30.300 0.064 0.000 1.181 100 R HN 0.585 nan 8.270 nan 0.000 0.571 101 G N 0.364 109.243 108.800 0.132 0.000 2.476 101 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 101 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 101 G C 1.349 176.278 174.900 0.048 0.000 1.164 101 G CA 1.441 46.626 45.100 0.141 0.000 0.768 101 G HN 0.627 nan 8.290 nan 0.000 0.560 102 S N 0.293 115.999 115.700 0.011 0.000 2.474 102 S HA -0.055 4.415 4.470 0.000 0.000 0.235 102 S C 1.669 176.235 174.600 -0.056 0.000 0.997 102 S CA 1.545 59.732 58.200 -0.020 0.000 0.949 102 S CB -0.106 63.096 63.200 0.004 0.000 0.766 102 S HN 0.362 nan 8.310 nan 0.000 0.517 103 D N 1.769 122.129 120.400 -0.067 0.000 2.137 103 D HA 0.124 4.764 4.640 0.000 0.000 0.202 103 D C 1.934 178.138 176.300 -0.158 0.000 0.970 103 D CA 0.880 54.858 54.000 -0.037 0.000 0.837 103 D CB -0.252 40.524 40.800 -0.041 0.000 0.981 103 D HN 0.435 nan 8.370 nan 0.000 0.475 104 I N 1.461 121.818 120.570 -0.355 0.000 2.286 104 I HA -0.212 3.958 4.170 0.000 0.000 0.248 104 I C 2.218 177.914 176.117 -0.702 0.000 1.115 104 I CA 0.892 61.858 61.300 -0.556 0.000 1.392 104 I CB -0.129 37.357 38.000 -0.856 0.000 1.065 104 I HN -0.101 nan 8.210 nan 0.000 0.418 105 A N 0.172 122.601 122.820 -0.652 0.000 2.238 105 A HA 0.284 4.604 4.320 0.000 0.000 0.208 105 A C 1.855 179.094 177.584 -0.576 0.000 1.177 105 A CA 0.793 52.167 52.037 -1.106 0.000 0.804 105 A CB -0.651 18.054 19.000 -0.492 0.000 0.823 105 A HN 0.590 nan 8.150 nan 0.000 0.482 106 G N -1.251 107.379 108.800 -0.282 0.000 2.179 106 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 106 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 106 G C 1.078 175.961 174.900 -0.029 0.000 0.977 106 G CA 1.417 46.470 45.100 -0.079 0.000 0.641 106 G HN 1.280 nan 8.290 nan 0.000 0.533 107 T N -2.984 111.545 114.554 -0.041 0.000 3.035 107 T HA 0.178 4.528 4.350 0.000 0.000 0.259 107 T C 2.121 176.826 174.700 0.009 0.000 1.078 107 T CA 2.157 64.254 62.100 -0.005 0.000 1.132 107 T CB -0.127 68.741 68.868 -0.000 0.000 0.900 107 T HN 0.992 nan 8.240 nan 0.000 0.480 108 T N -0.136 114.428 114.554 0.017 0.000 3.040 108 T HA 0.327 4.677 4.350 0.000 0.000 0.266 108 T C 0.750 175.487 174.700 0.060 0.000 1.005 108 T CA -0.038 62.084 62.100 0.036 0.000 0.906 108 T CB 0.007 68.900 68.868 0.041 0.000 1.082 108 T HN 0.506 nan 8.240 nan 0.000 0.531 109 S N 2.083 117.827 115.700 0.074 0.000 2.565 109 S HA 0.614 5.084 4.470 0.000 0.000 0.290 109 S C 0.197 174.808 174.600 0.019 0.000 1.150 109 S CA -0.595 57.667 58.200 0.103 0.000 1.058 109 S CB 1.333 64.690 63.200 0.261 0.000 1.032 109 S HN 0.481 nan 8.310 nan 0.000 0.510 110 T N 0.507 115.037 114.554 -0.040 0.000 2.849 110 T HA 0.329 4.679 4.350 0.000 0.000 0.284 110 T C 1.114 175.756 174.700 -0.096 0.000 1.004 110 T CA -0.786 61.271 62.100 -0.072 0.000 1.021 110 T CB 0.559 69.372 68.868 -0.091 0.000 1.013 110 T HN 0.496 nan 8.240 nan 0.000 0.527 111 L N 0.938 122.098 121.223 -0.105 0.000 2.043 111 L HA -0.099 4.241 4.340 0.000 0.000 0.212 111 L C 2.894 179.689 176.870 -0.125 0.000 1.075 111 L CA 2.160 56.923 54.840 -0.129 0.000 0.752 111 L CB -1.240 40.706 42.059 -0.189 0.000 0.891 111 L HN 0.996 nan 8.230 nan 0.000 0.432 112 Q N -0.762 118.959 119.800 -0.132 0.000 2.084 112 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 112 Q C 2.055 177.904 176.000 -0.252 0.000 0.978 112 Q CA 2.019 57.734 55.803 -0.147 0.000 0.844 112 Q CB -0.113 28.552 28.738 -0.121 0.000 0.898 112 Q HN 0.649 nan 8.270 nan 0.000 0.426 113 E N -0.047 119.938 120.200 -0.359 0.000 2.077 113 E HA -0.233 4.117 4.350 0.000 0.000 0.193 113 E C 2.162 178.255 176.600 -0.846 0.000 0.989 113 E CA 1.340 57.293 56.400 -0.745 0.000 0.800 113 E CB 0.008 29.191 29.700 -0.863 0.000 0.746 113 E HN 0.485 nan 8.360 nan 0.000 0.452 114 Q N 0.402 120.005 119.800 -0.329 0.000 2.050 114 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 114 Q C 2.291 178.297 176.000 0.011 0.000 0.980 114 Q CA 1.245 57.061 55.803 0.022 0.000 0.840 114 Q CB -0.135 28.643 28.738 0.067 0.000 0.898 114 Q HN 0.334 nan 8.270 nan 0.000 0.424 115 I N 0.365 120.903 120.570 -0.054 0.000 2.226 115 I HA -0.213 3.958 4.170 0.000 0.000 0.245 115 I C 2.329 178.423 176.117 -0.039 0.000 1.100 115 I CA 1.121 62.410 61.300 -0.020 0.000 1.374 115 I CB -0.653 37.337 38.000 -0.016 0.000 1.057 115 I HN 0.314 nan 8.210 nan 0.000 0.413 116 G N 0.380 109.088 108.800 -0.152 0.000 2.442 116 G HA2 -0.229 3.732 3.960 0.000 0.000 0.219 116 G HA3 -0.229 3.732 3.960 0.000 0.000 0.219 116 G C 1.334 176.205 174.900 -0.048 0.000 1.141 116 G CA 0.322 45.327 45.100 -0.157 0.000 0.763 116 G HN 0.301 nan 8.290 nan 0.000 0.554 117 W N 0.511 121.814 121.300 0.006 0.000 2.407 117 W HA 0.151 4.812 4.660 0.000 0.000 0.305 117 W C 2.766 179.301 176.519 0.026 0.000 1.196 117 W CA 0.515 57.853 57.345 -0.012 0.000 1.311 117 W CB -0.991 28.431 29.460 -0.063 0.000 1.135 117 W HN 0.206 nan 8.180 nan 0.000 0.514 118 M N -0.028 119.712 119.600 0.233 0.000 2.267 118 M HA -0.150 4.331 4.480 0.000 0.000 0.263 118 M C 1.560 177.925 176.300 0.108 0.000 1.063 118 M CA 2.321 57.701 55.300 0.133 0.000 1.090 118 M CB -0.607 32.043 32.600 0.084 0.000 1.392 118 M HN -0.051 nan 8.290 nan 0.000 0.422 119 T N -4.668 109.952 114.554 0.110 0.000 3.085 119 T HA 0.114 4.465 4.350 0.000 0.000 0.264 119 T C 0.165 174.925 174.700 0.100 0.000 1.019 119 T CA -0.494 61.652 62.100 0.077 0.000 0.910 119 T CB -0.448 68.442 68.868 0.037 0.000 1.059 119 T HN 0.313 nan 8.240 nan 0.000 0.542 120 H N 2.376 121.481 119.070 0.059 0.000 2.836 120 H HA 0.413 4.969 4.556 0.000 0.000 0.368 120 H C 0.033 175.394 175.328 0.054 0.000 1.164 120 H CA 0.336 56.423 56.048 0.066 0.000 1.425 120 H CB 0.525 30.360 29.762 0.121 0.000 1.414 120 H HN 0.200 nan 8.280 nan 0.000 0.614 121 N N 4.415 122.789 118.700 -0.544 0.000 2.558 121 N HA 0.279 5.019 4.740 0.000 0.000 0.242 121 N C -2.805 172.546 175.510 -0.266 0.000 0.979 121 N CA -1.773 51.103 53.050 -0.290 0.000 0.931 121 N CB 0.656 39.019 38.487 -0.208 0.000 1.122 121 N HN 0.443 nan 8.380 nan 0.000 0.508 122 P HA 0.528 nan 4.420 nan 0.000 0.280 122 P C -2.853 174.582 177.300 0.225 0.000 1.272 122 P CA -1.708 61.452 63.100 0.100 0.000 0.819 122 P CB 0.134 31.894 31.700 0.099 0.000 1.122 123 P HA 0.200 nan 4.420 nan 0.000 0.269 123 P C -0.508 176.884 177.300 0.154 0.000 1.209 123 P CA 0.335 63.536 63.100 0.168 0.000 0.776 123 P CB 0.223 31.979 31.700 0.094 0.000 0.876 124 I N 4.579 125.237 120.570 0.147 0.000 2.388 124 I HA 0.228 4.398 4.170 0.000 0.000 0.281 124 I C -1.960 174.166 176.117 0.015 0.000 1.046 124 I CA -2.160 59.169 61.300 0.047 0.000 1.187 124 I CB 1.493 39.478 38.000 -0.026 0.000 1.351 124 I HN 0.121 nan 8.210 nan 0.000 0.472 125 P HA 0.027 nan 4.420 nan 0.000 0.225 125 P C 1.243 178.458 177.300 -0.142 0.000 1.813 125 P CA -0.135 62.940 63.100 -0.043 0.000 1.013 125 P CB 0.248 31.929 31.700 -0.031 0.000 1.961 126 V N 0.582 120.405 119.914 -0.152 0.000 2.469 126 V HA -0.139 3.981 4.120 0.000 0.000 0.251 126 V C 2.215 178.170 176.094 -0.232 0.000 1.064 126 V CA 2.266 64.395 62.300 -0.284 0.000 1.066 126 V CB -2.009 29.689 31.823 -0.209 0.000 0.667 126 V HN 0.297 nan 8.190 nan 0.000 0.461 127 G N -0.338 108.396 108.800 -0.110 0.000 2.394 127 G HA2 -0.140 3.821 3.960 0.000 0.000 0.214 127 G HA3 -0.140 3.821 3.960 0.000 0.000 0.214 127 G C 1.496 176.316 174.900 -0.134 0.000 1.176 127 G CA 0.696 45.749 45.100 -0.079 0.000 0.786 127 G HN 0.506 nan 8.290 nan 0.000 0.533 128 E N 0.547 120.663 120.200 -0.140 0.000 2.110 128 E HA -0.083 4.267 4.350 0.000 0.000 0.193 128 E C 2.572 179.044 176.600 -0.212 0.000 0.988 128 E CA 0.561 56.877 56.400 -0.140 0.000 0.804 128 E CB -0.200 29.443 29.700 -0.095 0.000 0.745 128 E HN 0.524 nan 8.360 nan 0.000 0.458 129 I N 0.307 120.674 120.570 -0.338 0.000 2.142 129 I HA -0.294 3.876 4.170 0.000 0.000 0.240 129 I C 2.495 178.081 176.117 -0.885 0.000 1.078 129 I CA 1.082 62.025 61.300 -0.596 0.000 1.343 129 I CB -0.398 37.063 38.000 -0.898 0.000 1.046 129 I HN 0.052 nan 8.210 nan 0.000 0.405 130 Y N 2.192 121.918 120.300 -0.957 0.000 2.165 130 Y HA -0.253 4.297 4.550 0.000 0.000 0.286 130 Y C 2.383 178.069 175.900 -0.356 0.000 1.155 130 Y CA 1.414 59.033 58.100 -0.802 0.000 1.164 130 Y CB -0.499 37.681 38.460 -0.467 0.000 0.978 130 Y HN 0.090 nan 8.280 nan 0.000 0.513 131 K N -0.307 119.991 120.400 -0.171 0.000 2.063 131 K HA -0.235 4.085 4.320 0.000 0.000 0.208 131 K C 2.353 178.964 176.600 0.019 0.000 1.048 131 K CA 1.669 57.927 56.287 -0.049 0.000 0.928 131 K CB -0.231 32.237 32.500 -0.053 0.000 0.713 131 K HN 0.193 nan 8.250 nan 0.000 0.442 132 R N 0.172 120.646 120.500 -0.044 0.000 2.083 132 R HA -0.162 4.179 4.340 0.000 0.000 0.237 132 R C 1.946 178.380 176.300 0.223 0.000 1.137 132 R CA 1.791 57.933 56.100 0.069 0.000 0.951 132 R CB -0.102 30.234 30.300 0.061 0.000 0.851 132 R HN 0.272 nan 8.270 nan 0.000 0.434 133 W N 0.602 121.943 121.300 0.068 0.000 2.358 133 W HA -0.103 4.557 4.660 0.000 0.000 0.303 133 W C 1.991 178.516 176.519 0.010 0.000 1.208 133 W CA 0.373 57.759 57.345 0.068 0.000 1.274 133 W CB -1.026 28.511 29.460 0.128 0.000 1.138 133 W HN 0.150 nan 8.180 nan 0.000 0.515 134 I N 0.018 120.682 120.570 0.157 0.000 2.208 134 I HA -0.329 3.841 4.170 0.000 0.000 0.245 134 I C 2.317 178.364 176.117 -0.117 0.000 1.097 134 I CA 1.497 62.745 61.300 -0.086 0.000 1.363 134 I CB -0.618 37.193 38.000 -0.314 0.000 1.051 134 I HN -0.163 nan 8.210 nan 0.000 0.413 135 I N -0.201 120.359 120.570 -0.016 0.000 2.226 135 I HA -0.302 3.868 4.170 0.000 0.000 0.245 135 I C 2.464 178.594 176.117 0.023 0.000 1.100 135 I CA 0.996 62.302 61.300 0.010 0.000 1.374 135 I CB -0.267 37.796 38.000 0.105 0.000 1.057 135 I HN 0.205 nan 8.210 nan 0.000 0.413 136 L N 1.152 122.418 121.223 0.071 0.000 2.021 136 L HA -0.206 4.134 4.340 0.000 0.000 0.215 136 L C 2.380 179.260 176.870 0.016 0.000 1.074 136 L CA 2.416 57.294 54.840 0.064 0.000 0.760 136 L CB -1.331 40.794 42.059 0.110 0.000 0.889 136 L HN 0.259 nan 8.230 nan 0.000 0.433 137 G N -1.140 107.657 108.800 -0.005 0.000 2.418 137 G HA2 -0.218 3.743 3.960 0.000 0.000 0.217 137 G HA3 -0.218 3.743 3.960 0.000 0.000 0.217 137 G C 1.618 176.449 174.900 -0.114 0.000 1.158 137 G CA 0.939 46.004 45.100 -0.058 0.000 0.771 137 G HN 0.432 nan 8.290 nan 0.000 0.545 138 L N 0.442 121.578 121.223 -0.145 0.000 2.083 138 L HA -0.079 4.261 4.340 0.000 0.000 0.209 138 L C 2.676 179.509 176.870 -0.062 0.000 1.083 138 L CA 0.806 55.548 54.840 -0.164 0.000 0.752 138 L CB -0.418 41.557 42.059 -0.141 0.000 0.899 138 L HN 0.158 nan 8.230 nan 0.000 0.433 139 N N 0.256 118.944 118.700 -0.021 0.000 2.223 139 N HA -0.162 4.578 4.740 0.000 0.000 0.185 139 N C 1.772 177.289 175.510 0.012 0.000 1.016 139 N CA 1.146 54.204 53.050 0.012 0.000 0.863 139 N CB 0.023 38.526 38.487 0.026 0.000 0.983 139 N HN 0.396 nan 8.380 nan 0.000 0.429 140 K N 0.632 121.028 120.400 -0.006 0.000 2.062 140 K HA 0.056 4.376 4.320 0.000 0.000 0.205 140 K C 2.069 178.675 176.600 0.010 0.000 1.051 140 K CA 0.667 56.953 56.287 -0.001 0.000 0.941 140 K CB 0.010 32.501 32.500 -0.015 0.000 0.719 140 K HN 0.099 nan 8.250 nan 0.000 0.440 141 I N 0.734 121.293 120.570 -0.018 0.000 2.394 141 I HA -0.242 3.928 4.170 0.000 0.000 0.251 141 I C 1.994 178.211 176.117 0.168 0.000 1.136 141 I CA 0.742 62.054 61.300 0.020 0.000 1.425 141 I CB -0.064 37.830 38.000 -0.178 0.000 1.079 141 I HN -0.059 nan 8.210 nan 0.000 0.425 142 V N 1.009 120.995 119.914 0.120 0.000 2.453 142 V HA -0.317 3.803 4.120 0.000 0.000 0.252 142 V C 2.429 178.634 176.094 0.184 0.000 1.068 142 V CA 1.869 64.272 62.300 0.172 0.000 1.070 142 V CB -0.824 31.059 31.823 0.100 0.000 0.664 142 V HN 0.425 nan 8.190 nan 0.000 0.461 143 R N -0.662 119.908 120.500 0.117 0.000 2.189 143 R HA -0.043 4.298 4.340 0.000 0.000 0.223 143 R C 2.148 178.486 176.300 0.062 0.000 1.092 143 R CA 1.230 57.377 56.100 0.078 0.000 0.989 143 R CB -0.312 30.014 30.300 0.045 0.000 0.876 143 R HN 0.469 nan 8.270 nan 0.000 0.457 144 M N -0.778 118.868 119.600 0.077 0.000 2.557 144 M HA -0.025 4.455 4.480 0.000 0.000 0.259 144 M C -0.063 176.083 176.300 -0.257 0.000 1.086 144 M CA 1.157 56.406 55.300 -0.085 0.000 1.096 144 M CB 0.193 32.710 32.600 -0.139 0.000 1.424 144 M HN 0.021 nan 8.290 nan 0.000 0.488 145 Y N 0.000 120.337 120.300 0.061 0.000 2.660 145 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 145 Y CA 0.000 58.140 58.100 0.066 0.000 1.940 145 Y CB 0.000 38.513 38.460 0.089 0.000 1.050 145 Y HN 0.000 nan 8.280 nan 0.000 0.758