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 2xwa_1_A DATA FIRST_RESID 1 DATA SEQUENCE ILGGREAEAH ARPYMASVQL NGAHLcGGVL VAEQWVLSAA HcLEDAADGK DATA SEQUENCE VQVLLGAHSL SQPEPSKRLY DVLRAVPHPD SQPDTIDHDL LLLQLSEKAT DATA SEQUENCE LGPAVRPLPW QRVDRDVAPG TLcDVAGWGI VNHAGRRPDS LQHVLLPVLD DATA SEQUENCE RATcNRRTHH DGAITERLMc AESNRRDScK GDSGGPLVcG GVLEGVVTSG DATA SEQUENCE SAVcGNRKKP GIYTRVASYA AWIDSVLA 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.079 176.117 -0.063 0.000 1.063 1 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 1 I CB 0.000 37.963 38.000 -0.061 0.000 1.214 2 L N 5.536 126.720 121.223 -0.065 0.000 2.325 2 L HA 0.813 5.156 4.340 0.005 0.000 0.279 2 L C 1.168 178.000 176.870 -0.064 0.000 1.054 2 L CA 0.999 55.788 54.840 -0.085 0.000 0.804 2 L CB 1.658 43.644 42.059 -0.122 0.000 1.200 2 L HN 0.894 nan 8.230 nan 0.000 0.436 3 G N 2.754 111.517 108.800 -0.061 0.000 2.249 3 G HA2 -0.204 3.759 3.960 0.005 0.000 0.273 3 G HA3 -0.204 3.759 3.960 0.005 0.000 0.273 3 G C 0.299 175.152 174.900 -0.079 0.000 1.036 3 G CA 0.378 45.446 45.100 -0.053 0.000 0.824 3 G HN 1.168 nan 8.290 nan 0.000 0.504 4 G N -1.172 107.570 108.800 -0.097 0.000 2.890 4 G HA2 0.830 4.793 3.960 0.005 0.000 0.189 4 G HA3 0.830 4.793 3.960 0.005 0.000 0.189 4 G C -0.063 174.754 174.900 -0.137 0.000 1.342 4 G CA -0.063 44.946 45.100 -0.152 0.000 1.026 4 G HN 0.863 nan 8.290 nan 0.000 0.579 5 R N -0.295 120.111 120.500 -0.157 0.000 2.634 5 R HA 0.195 4.538 4.340 0.005 0.000 0.263 5 R C -1.362 174.935 176.300 -0.005 0.000 1.060 5 R CA -0.556 55.496 56.100 -0.080 0.000 0.898 5 R CB 1.688 31.930 30.300 -0.097 0.000 1.253 5 R HN 0.626 nan 8.270 nan 0.000 0.461 6 E N 2.225 122.445 120.200 0.033 0.000 2.415 6 E HA 0.224 4.577 4.350 0.005 0.000 0.263 6 E C -0.591 176.107 176.600 0.162 0.000 0.995 6 E CA 0.150 56.596 56.400 0.076 0.000 0.915 6 E CB 0.872 30.620 29.700 0.081 0.000 0.951 6 E HN 0.574 nan 8.360 nan 0.000 0.449 7 A N 4.332 127.266 122.820 0.190 0.000 2.313 7 A HA 0.098 4.421 4.320 0.005 0.000 0.261 7 A C 0.106 177.684 177.584 -0.009 0.000 1.090 7 A CA -0.378 51.717 52.037 0.097 0.000 0.807 7 A CB 0.505 19.493 19.000 -0.021 0.000 1.055 7 A HN 0.838 nan 8.150 nan 0.000 0.492 8 E N 0.833 120.948 120.200 -0.141 0.000 2.366 8 E HA 0.333 4.686 4.350 0.005 0.000 0.266 8 E C 0.311 176.681 176.600 -0.383 0.000 1.015 8 E CA -0.129 56.145 56.400 -0.211 0.000 0.906 8 E CB 0.441 30.050 29.700 -0.151 0.000 0.979 8 E HN 0.746 nan 8.360 nan 0.000 0.443 9 A N 5.516 127.949 122.820 -0.645 0.000 2.545 9 A HA -0.039 4.284 4.320 0.005 0.000 0.253 9 A C 0.150 177.444 177.584 -0.483 0.000 1.074 9 A CA 0.394 51.833 52.037 -0.997 0.000 0.760 9 A CB -0.189 18.297 19.000 -0.857 0.000 1.005 9 A HN 1.006 nan 8.150 nan 0.000 0.506 10 H N 0.055 119.040 119.070 -0.142 0.000 3.047 10 H HA -0.267 4.292 4.556 0.005 0.000 0.263 10 H C 1.309 176.584 175.328 -0.087 0.000 1.168 10 H CA 1.078 57.087 56.048 -0.065 0.000 1.152 10 H CB -1.834 27.910 29.762 -0.030 0.000 1.278 10 H HN 1.011 nan 8.280 nan 0.000 0.339 11 A N 0.811 123.588 122.820 -0.072 0.000 2.168 11 A HA 0.027 4.350 4.320 0.005 0.000 0.215 11 A C 1.622 179.149 177.584 -0.096 0.000 1.152 11 A CA 0.634 52.627 52.037 -0.073 0.000 0.716 11 A CB 0.064 18.997 19.000 -0.113 0.000 0.794 11 A HN 0.334 nan 8.150 nan 0.000 0.465 12 R N 0.017 120.403 120.500 -0.191 0.000 2.724 12 R HA 0.208 4.551 4.340 0.005 0.000 0.284 12 R C -2.168 173.832 176.300 -0.499 0.000 1.481 12 R CA -1.510 54.312 56.100 -0.463 0.000 1.652 12 R CB 0.881 30.802 30.300 -0.632 0.000 1.175 12 R HN 0.219 nan 8.270 nan 0.000 0.613 13 P HA -0.155 nan 4.420 nan 0.000 0.239 13 P C 0.322 177.641 177.300 0.032 0.000 1.184 13 P CA 0.884 63.976 63.100 -0.014 0.000 0.760 13 P CB 0.059 31.801 31.700 0.070 0.000 0.884 14 Y N -2.918 117.439 120.300 0.095 0.000 2.517 14 Y HA 0.363 4.915 4.550 0.004 0.000 0.281 14 Y C 1.202 177.173 175.900 0.119 0.000 1.125 14 Y CA -0.907 57.252 58.100 0.097 0.000 1.283 14 Y CB -1.153 37.359 38.460 0.087 0.000 1.042 14 Y HN -0.245 nan 8.280 nan 0.000 0.547 15 M N 2.410 121.904 119.600 -0.177 0.000 2.269 15 M HA 0.416 4.899 4.480 0.005 0.000 0.350 15 M C -0.356 176.081 176.300 0.229 0.000 1.429 15 M CA -0.639 54.669 55.300 0.013 0.000 1.063 15 M CB 0.058 32.568 32.600 -0.150 0.000 1.841 15 M HN 0.346 nan 8.290 nan 0.000 0.455 16 A N 3.660 126.659 122.820 0.299 0.000 2.350 16 A HA 0.698 5.021 4.320 0.005 0.000 0.324 16 A C -0.699 177.116 177.584 0.385 0.000 1.118 16 A CA -0.704 51.507 52.037 0.290 0.000 0.783 16 A CB 1.270 20.386 19.000 0.193 0.000 1.236 16 A HN 0.728 nan 8.150 nan 0.000 0.457 17 S N 1.865 117.695 115.700 0.217 0.000 2.420 17 S HA 0.471 4.944 4.470 0.005 0.000 0.313 17 S C -0.434 174.191 174.600 0.040 0.000 1.079 17 S CA -0.446 57.824 58.200 0.117 0.000 1.104 17 S CB -0.041 63.014 63.200 -0.241 0.000 0.969 17 S HN 0.682 nan 8.310 nan 0.000 0.471 18 V N 6.755 126.674 119.914 0.009 0.000 2.488 18 V HA 0.345 4.468 4.120 0.005 0.000 0.277 18 V C 0.210 176.224 176.094 -0.132 0.000 1.046 18 V CA -0.119 62.152 62.300 -0.048 0.000 0.986 18 V CB 0.977 32.776 31.823 -0.041 0.000 0.989 18 V HN 0.808 nan 8.190 nan 0.000 0.475 19 Q N 3.833 123.582 119.800 -0.085 0.000 2.375 19 Q HA 0.639 4.982 4.340 0.005 0.000 0.271 19 Q C -1.358 174.604 176.000 -0.063 0.000 1.074 19 Q CA -0.935 54.815 55.803 -0.089 0.000 0.808 19 Q CB 3.157 31.855 28.738 -0.066 0.000 1.327 19 Q HN 0.588 nan 8.270 nan 0.000 0.441 20 L N 2.994 124.180 121.223 -0.062 0.000 2.349 20 L HA 0.414 4.757 4.340 0.005 0.000 0.278 20 L C -0.603 176.247 176.870 -0.033 0.000 0.996 20 L CA 0.012 54.827 54.840 -0.041 0.000 0.825 20 L CB 1.104 43.140 42.059 -0.039 0.000 1.243 20 L HN 0.591 nan 8.230 nan 0.000 0.412 21 N N 4.347 123.031 118.700 -0.027 0.000 2.716 21 N HA -0.226 4.516 4.740 0.005 0.000 0.250 21 N C 0.949 176.443 175.510 -0.026 0.000 1.033 21 N CA 1.290 54.327 53.050 -0.023 0.000 0.727 21 N CB -1.183 37.293 38.487 -0.018 0.000 0.950 21 N HN 1.232 nan 8.380 nan 0.000 0.541 22 G N -2.555 106.226 108.800 -0.032 0.000 2.179 22 G HA2 -0.109 3.854 3.960 0.005 0.000 0.260 22 G HA3 -0.109 3.854 3.960 0.005 0.000 0.260 22 G C 0.130 175.007 174.900 -0.038 0.000 0.977 22 G CA 0.849 45.928 45.100 -0.036 0.000 0.641 22 G HN 1.210 nan 8.290 nan 0.000 0.533 23 A N -0.571 122.229 122.820 -0.034 0.000 2.350 23 A HA 0.723 5.046 4.320 0.005 0.000 0.324 23 A C -0.146 177.423 177.584 -0.024 0.000 1.118 23 A CA -0.006 52.018 52.037 -0.022 0.000 0.783 23 A CB 0.802 19.797 19.000 -0.010 0.000 1.236 23 A HN 1.268 nan 8.150 nan 0.000 0.457 24 H N 1.470 120.480 119.070 -0.101 0.000 3.046 24 H HA 0.249 4.809 4.556 0.006 0.000 0.303 24 H C 0.427 175.734 175.328 -0.034 0.000 1.002 24 H CA 0.582 56.567 56.048 -0.105 0.000 1.460 24 H CB 0.560 30.224 29.762 -0.163 0.000 1.493 24 H HN 0.570 nan 8.280 nan 0.000 0.559 25 L N 4.035 124.943 121.223 -0.524 0.000 2.526 25 L HA 0.337 4.680 4.340 0.005 0.000 0.210 25 L C -0.294 176.313 176.870 -0.438 0.000 1.048 25 L CA 0.643 55.285 54.840 -0.330 0.000 0.852 25 L CB 0.622 42.579 42.059 -0.171 0.000 1.128 25 L HN 0.653 nan 8.230 nan 0.000 0.482 26 c N -0.973 117.261 118.600 -0.609 0.000 3.173 26 c HA 0.733 5.306 4.570 0.005 0.000 0.310 26 c C 0.547 174.606 174.090 -0.051 0.000 1.306 26 c CA -0.890 55.289 56.329 -0.250 0.000 1.426 26 c CB 0.966 43.408 42.510 -0.114 0.000 1.800 26 c HN 0.512 nan 8.230 nan 0.000 0.470 27 G N 0.213 109.137 108.800 0.207 0.000 2.599 27 G HA2 0.627 4.590 3.960 0.005 0.000 0.264 27 G HA3 0.627 4.590 3.960 0.005 0.000 0.264 27 G C -0.082 174.930 174.900 0.188 0.000 1.200 27 G CA 0.471 45.761 45.100 0.316 0.000 0.896 27 G HN 1.390 nan 8.290 nan 0.000 0.536 28 G N -2.568 106.362 108.800 0.217 0.000 2.576 28 G HA2 0.572 4.535 3.960 0.005 0.000 0.290 28 G HA3 0.572 4.535 3.960 0.005 0.000 0.290 28 G C -1.945 173.074 174.900 0.198 0.000 1.442 28 G CA -0.157 45.040 45.100 0.160 0.000 0.792 28 G HN 1.368 nan 8.290 nan 0.000 0.491 29 V N 0.718 120.731 119.914 0.165 0.000 2.623 29 V HA 0.663 4.786 4.120 0.005 0.000 0.304 29 V C -0.852 175.337 176.094 0.157 0.000 1.054 29 V CA -0.898 61.528 62.300 0.210 0.000 0.882 29 V CB 1.419 33.352 31.823 0.183 0.000 1.002 29 V HN 0.950 nan 8.190 nan 0.000 0.424 30 L N 7.418 128.759 121.223 0.196 0.000 2.433 30 L HA 0.358 4.701 4.340 0.005 0.000 0.275 30 L C 0.878 177.835 176.870 0.146 0.000 1.128 30 L CA 1.023 55.952 54.840 0.147 0.000 0.875 30 L CB 1.500 43.641 42.059 0.138 0.000 1.171 30 L HN 0.707 nan 8.230 nan 0.000 0.463 31 V N 2.149 122.135 119.914 0.120 0.000 3.570 31 V HA 0.707 4.830 4.120 0.005 0.000 0.257 31 V C 0.632 176.849 176.094 0.206 0.000 1.272 31 V CA 0.568 62.949 62.300 0.135 0.000 1.079 31 V CB -0.401 31.375 31.823 -0.077 0.000 0.829 31 V HN 0.807 nan 8.190 nan 0.000 0.454 32 A N -0.161 122.775 122.820 0.194 0.000 2.564 32 A HA 0.658 4.981 4.320 0.005 0.000 0.288 32 A C 0.470 178.148 177.584 0.158 0.000 1.164 32 A CA -0.080 52.078 52.037 0.202 0.000 0.712 32 A CB 1.085 20.239 19.000 0.256 0.000 1.303 32 A HN 0.140 nan 8.150 nan 0.000 0.418 33 E N -0.429 119.844 120.200 0.121 0.000 2.265 33 E HA -0.163 4.190 4.350 0.005 0.000 0.196 33 E C 0.820 177.400 176.600 -0.034 0.000 0.996 33 E CA 1.267 57.693 56.400 0.043 0.000 0.832 33 E CB 0.219 29.941 29.700 0.037 0.000 0.756 33 E HN 0.583 nan 8.360 nan 0.000 0.491 34 Q N -0.971 118.820 119.800 -0.015 0.000 2.112 34 Q HA 0.100 4.443 4.340 0.005 0.000 0.222 34 Q C -1.381 174.349 176.000 -0.449 0.000 0.798 34 Q CA -0.277 55.381 55.803 -0.242 0.000 1.060 34 Q CB 0.650 29.223 28.738 -0.274 0.000 1.184 34 Q HN 0.088 nan 8.270 nan 0.000 0.475 35 W N -0.088 121.163 121.300 -0.081 0.000 2.957 35 W HA 0.515 5.177 4.660 0.003 0.000 0.336 35 W C -0.965 175.512 176.519 -0.069 0.000 1.087 35 W CA -0.651 56.647 57.345 -0.079 0.000 1.235 35 W CB 1.578 30.987 29.460 -0.085 0.000 1.399 35 W HN -0.289 nan 8.180 nan 0.000 0.480 36 V N 4.663 124.680 119.914 0.172 0.000 2.555 36 V HA 0.470 4.593 4.120 0.005 0.000 0.302 36 V C -0.754 175.407 176.094 0.111 0.000 1.038 36 V CA -1.021 61.344 62.300 0.109 0.000 0.887 36 V CB 1.614 33.473 31.823 0.061 0.000 0.991 36 V HN 0.374 nan 8.190 nan 0.000 0.434 37 L N 4.134 125.393 121.223 0.060 0.000 2.322 37 L HA 0.851 5.194 4.340 0.005 0.000 0.279 37 L C 0.015 176.910 176.870 0.041 0.000 1.036 37 L CA 1.045 55.901 54.840 0.026 0.000 0.807 37 L CB 1.810 43.827 42.059 -0.070 0.000 1.226 37 L HN 0.774 nan 8.230 nan 0.000 0.433 38 S N 2.074 117.793 115.700 0.031 0.000 2.929 38 S HA 0.898 5.371 4.470 0.005 0.000 0.311 38 S C -1.429 173.138 174.600 -0.054 0.000 1.213 38 S CA -0.125 58.076 58.200 0.001 0.000 0.908 38 S CB 0.995 64.194 63.200 -0.001 0.000 1.287 38 S HN 0.971 nan 8.310 nan 0.000 0.594 39 A N 0.527 123.261 122.820 -0.144 0.000 2.312 39 A HA 0.770 5.093 4.320 0.005 0.000 0.326 39 A C 1.004 178.420 177.584 -0.280 0.000 1.172 39 A CA 0.167 52.039 52.037 -0.274 0.000 0.821 39 A CB 0.705 19.384 19.000 -0.535 0.000 1.166 39 A HN 1.240 nan 8.150 nan 0.000 0.493 40 A N 1.105 123.807 122.820 -0.198 0.000 1.972 40 A HA -0.152 4.171 4.320 0.005 0.000 0.219 40 A C 1.758 179.287 177.584 -0.091 0.000 1.169 40 A CA 1.821 53.797 52.037 -0.101 0.000 0.635 40 A CB -1.011 17.955 19.000 -0.057 0.000 0.810 40 A HN 1.067 nan 8.150 nan 0.000 0.446 41 H N -2.131 116.919 119.070 -0.033 0.000 2.495 41 H HA -0.064 4.494 4.556 0.002 0.000 0.287 41 H C 1.918 177.233 175.328 -0.022 0.000 1.033 41 H CA 1.206 57.236 56.048 -0.030 0.000 1.307 41 H CB -0.818 28.919 29.762 -0.041 0.000 1.401 41 H HN 0.408 nan 8.280 nan 0.000 0.555 42 c N 0.767 119.202 118.600 -0.276 0.000 2.410 42 c HA -0.089 4.484 4.570 0.005 0.000 0.281 42 c C 2.722 176.791 174.090 -0.036 0.000 1.318 42 c CA 0.817 57.078 56.329 -0.115 0.000 1.776 42 c CB -1.075 41.325 42.510 -0.182 0.000 1.942 42 c HN 0.511 nan 8.230 nan 0.000 0.508 43 L N 0.190 121.394 121.223 -0.031 0.000 2.500 43 L HA 0.179 4.522 4.340 0.005 0.000 0.219 43 L C 1.038 177.916 176.870 0.015 0.000 1.057 43 L CA 0.423 55.259 54.840 -0.006 0.000 0.854 43 L CB -0.231 41.826 42.059 -0.003 0.000 1.078 43 L HN 0.287 nan 8.230 nan 0.000 0.480 44 E N 0.161 120.378 120.200 0.028 0.000 2.459 44 E HA 0.097 4.450 4.350 0.005 0.000 0.264 44 E C 0.473 177.094 176.600 0.034 0.000 1.055 44 E CA 0.853 57.275 56.400 0.036 0.000 0.957 44 E CB 0.139 29.869 29.700 0.050 0.000 0.952 44 E HN 0.448 nan 8.360 nan 0.000 0.448 45 D N 0.416 120.830 120.400 0.025 0.000 2.225 45 D HA -0.209 4.434 4.640 0.005 0.000 0.166 45 D C 0.321 176.629 176.300 0.014 0.000 0.952 45 D CA 1.914 55.924 54.000 0.018 0.000 1.000 45 D CB -1.647 39.164 40.800 0.019 0.000 1.087 45 D HN 1.578 nan 8.370 nan 0.000 0.509 46 A N -0.774 122.055 122.820 0.014 0.000 6.272 46 A HA 0.451 4.774 4.320 0.005 0.000 0.215 46 A C 0.298 177.886 177.584 0.007 0.000 2.432 46 A CA 1.271 53.315 52.037 0.011 0.000 0.689 46 A CB -1.542 17.463 19.000 0.010 0.000 0.809 46 A HN 2.184 nan 8.150 nan 0.000 0.342 47 A N -1.644 121.179 122.820 0.005 0.000 2.549 47 A HA 0.726 5.049 4.320 0.005 0.000 0.291 47 A C -0.449 177.136 177.584 0.001 0.000 1.034 47 A CA 1.085 53.123 52.037 0.001 0.000 0.655 47 A CB 0.641 19.640 19.000 -0.001 0.000 1.299 47 A HN 2.510 nan 8.150 nan 0.000 0.427 48 D N -1.074 119.325 120.400 -0.001 0.000 2.656 48 D HA 0.383 5.026 4.640 0.005 0.000 0.384 48 D C 0.104 176.402 176.300 -0.004 0.000 1.347 48 D CA 1.592 55.591 54.000 -0.001 0.000 0.970 48 D CB 0.438 41.238 40.800 -0.000 0.000 1.549 48 D HN 2.193 nan 8.370 nan 0.000 0.401 49 G N 2.149 110.945 108.800 -0.006 0.000 2.459 49 G HA2 -0.092 3.871 3.960 0.005 0.000 0.273 49 G HA3 -0.092 3.871 3.960 0.005 0.000 0.273 49 G C -0.613 174.281 174.900 -0.010 0.000 1.070 49 G CA -0.555 44.540 45.100 -0.007 0.000 1.287 49 G HN 0.214 nan 8.290 nan 0.000 0.642 50 K N 1.371 121.764 120.400 -0.013 0.000 2.310 50 K HA 0.521 4.844 4.320 0.005 0.000 0.290 50 K C 0.478 177.067 176.600 -0.018 0.000 1.077 50 K CA -0.442 55.837 56.287 -0.015 0.000 0.922 50 K CB 0.750 33.240 32.500 -0.016 0.000 1.057 50 K HN 0.170 nan 8.250 nan 0.000 0.479 51 V N 4.973 124.878 119.914 -0.016 0.000 2.439 51 V HA 0.283 4.406 4.120 0.005 0.000 0.282 51 V C -0.173 175.912 176.094 -0.014 0.000 1.039 51 V CA -0.536 61.754 62.300 -0.018 0.000 0.913 51 V CB 1.347 33.161 31.823 -0.015 0.000 0.983 51 V HN 0.830 nan 8.190 nan 0.000 0.460 52 Q N 1.983 121.775 119.800 -0.014 0.000 2.501 52 Q HA 0.740 5.083 4.340 0.005 0.000 0.288 52 Q C -1.551 174.456 176.000 0.013 0.000 1.051 52 Q CA -0.757 55.048 55.803 0.002 0.000 0.788 52 Q CB 3.150 31.883 28.738 -0.008 0.000 1.469 52 Q HN 0.642 nan 8.270 nan 0.000 0.416 53 V N 1.351 121.298 119.914 0.056 0.000 2.531 53 V HA 0.584 4.707 4.120 0.005 0.000 0.301 53 V C -1.680 174.488 176.094 0.124 0.000 1.034 53 V CA -0.782 61.562 62.300 0.073 0.000 0.865 53 V CB 1.446 33.308 31.823 0.066 0.000 0.995 53 V HN 0.678 nan 8.190 nan 0.000 0.424 54 L N 7.375 128.637 121.223 0.065 0.000 2.281 54 L HA 0.606 4.949 4.340 0.005 0.000 0.285 54 L C -0.614 176.332 176.870 0.126 0.000 1.074 54 L CA 0.350 55.225 54.840 0.059 0.000 0.817 54 L CB 0.641 42.669 42.059 -0.052 0.000 1.168 54 L HN 0.737 nan 8.230 nan 0.000 0.434 55 L N 4.595 125.936 121.223 0.197 0.000 2.322 55 L HA 0.615 4.958 4.340 0.005 0.000 0.269 55 L C 1.103 178.087 176.870 0.191 0.000 1.012 55 L CA -0.543 54.426 54.840 0.215 0.000 0.815 55 L CB 1.707 43.924 42.059 0.263 0.000 1.295 55 L HN 0.774 nan 8.230 nan 0.000 0.438 56 G N 1.347 110.267 108.800 0.200 0.000 2.176 56 G HA2 -0.173 3.790 3.960 0.005 0.000 0.252 56 G HA3 -0.173 3.790 3.960 0.005 0.000 0.252 56 G C 0.050 175.136 174.900 0.310 0.000 1.024 56 G CA 0.228 45.450 45.100 0.203 0.000 0.755 56 G HN 0.908 nan 8.290 nan 0.000 0.507 57 A N -0.969 122.046 122.820 0.325 0.000 2.312 57 A HA 0.855 5.178 4.320 0.005 0.000 0.328 57 A C 0.601 178.432 177.584 0.410 0.000 1.158 57 A CA 0.435 52.667 52.037 0.325 0.000 0.821 57 A CB 1.047 20.135 19.000 0.147 0.000 1.170 57 A HN 0.636 nan 8.150 nan 0.000 0.490 58 H N 0.882 120.064 119.070 0.186 0.000 2.179 58 H HA 0.217 4.777 4.556 0.005 0.000 0.246 58 H C 0.592 176.094 175.328 0.289 0.000 0.904 58 H CA 0.906 57.023 56.048 0.115 0.000 1.113 58 H CB 0.510 30.113 29.762 -0.265 0.000 1.396 58 H HN 0.646 nan 8.280 nan 0.000 0.484 59 S N 0.970 116.744 115.700 0.123 0.000 2.499 59 S HA 0.211 4.684 4.470 0.005 0.000 0.279 59 S C 1.344 175.932 174.600 -0.019 0.000 1.219 59 S CA -0.647 57.579 58.200 0.043 0.000 1.062 59 S CB 0.944 64.179 63.200 0.060 0.000 0.978 59 S HN 0.393 nan 8.310 nan 0.000 0.489 60 L N 4.076 125.218 121.223 -0.134 0.000 2.217 60 L HA -0.007 4.336 4.340 0.005 0.000 0.211 60 L C 2.449 179.242 176.870 -0.128 0.000 1.107 60 L CA 1.257 55.946 54.840 -0.252 0.000 0.783 60 L CB -0.408 41.426 42.059 -0.376 0.000 0.919 60 L HN 0.868 nan 8.230 nan 0.000 0.442 61 S N -2.759 112.899 115.700 -0.070 0.000 2.514 61 S HA 0.124 4.597 4.470 0.005 0.000 0.223 61 S C 0.835 175.424 174.600 -0.017 0.000 1.046 61 S CA -0.533 57.642 58.200 -0.043 0.000 0.914 61 S CB 0.204 63.385 63.200 -0.033 0.000 0.807 61 S HN 0.237 nan 8.310 nan 0.000 0.497 62 Q N 2.101 121.901 119.800 0.002 0.000 2.222 62 Q HA 0.470 4.813 4.340 0.005 0.000 0.252 62 Q C -2.928 173.091 176.000 0.032 0.000 0.926 62 Q CA -2.423 53.392 55.803 0.020 0.000 0.899 62 Q CB 0.444 29.204 28.738 0.036 0.000 1.250 62 Q HN 0.162 nan 8.270 nan 0.000 0.441 63 P HA 0.054 nan 4.420 nan 0.000 0.267 63 P C -1.036 176.295 177.300 0.052 0.000 1.205 63 P CA 0.397 63.514 63.100 0.028 0.000 0.765 63 P CB 0.489 32.200 31.700 0.018 0.000 0.828 64 E N 3.814 124.047 120.200 0.054 0.000 2.308 64 E HA 0.206 4.559 4.350 0.005 0.000 0.275 64 E C -1.935 174.680 176.600 0.025 0.000 0.890 64 E CA -1.671 54.773 56.400 0.073 0.000 0.754 64 E CB 1.332 31.129 29.700 0.161 0.000 1.207 64 E HN 0.194 nan 8.360 nan 0.000 0.426 65 P HA -0.218 nan 4.420 nan 0.000 0.216 65 P C 1.216 178.491 177.300 -0.041 0.000 1.150 65 P CA 1.306 64.389 63.100 -0.027 0.000 0.843 65 P CB 0.211 31.887 31.700 -0.041 0.000 0.787 66 S N -2.214 113.442 115.700 -0.073 0.000 2.528 66 S HA 0.069 4.542 4.470 0.005 0.000 0.219 66 S C 0.822 175.424 174.600 0.004 0.000 0.985 66 S CA -0.123 58.033 58.200 -0.073 0.000 0.914 66 S CB -0.599 62.478 63.200 -0.206 0.000 0.776 66 S HN 0.047 nan 8.310 nan 0.000 0.526 67 K N 1.893 122.310 120.400 0.028 0.000 2.451 67 K HA 0.244 4.567 4.320 0.005 0.000 0.280 67 K C -0.080 176.516 176.600 -0.007 0.000 1.020 67 K CA 0.162 56.474 56.287 0.042 0.000 1.008 67 K CB 0.328 32.852 32.500 0.039 0.000 0.917 67 K HN 0.083 nan 8.250 nan 0.000 0.478 68 R N 3.780 124.273 120.500 -0.011 0.000 2.508 68 R HA 0.256 4.599 4.340 0.005 0.000 0.283 68 R C -1.475 174.708 176.300 -0.196 0.000 1.120 68 R CA -0.560 55.455 56.100 -0.142 0.000 0.958 68 R CB 0.948 31.156 30.300 -0.152 0.000 1.215 68 R HN 0.587 nan 8.270 nan 0.000 0.427 69 L N 4.894 125.963 121.223 -0.257 0.000 2.276 69 L HA 0.389 4.732 4.340 0.005 0.000 0.286 69 L C -0.821 175.850 176.870 -0.332 0.000 1.061 69 L CA -0.494 54.234 54.840 -0.187 0.000 0.807 69 L CB 0.630 42.620 42.059 -0.115 0.000 1.177 69 L HN 0.524 nan 8.230 nan 0.000 0.429 70 Y N 2.117 122.398 120.300 -0.032 0.000 2.341 70 Y HA 0.236 4.789 4.550 0.005 0.000 0.337 70 Y C 0.553 176.424 175.900 -0.049 0.000 1.014 70 Y CA -0.887 57.188 58.100 -0.041 0.000 1.111 70 Y CB 1.232 39.664 38.460 -0.046 0.000 1.194 70 Y HN 0.525 nan 8.280 nan 0.000 0.462 71 D N 1.640 122.084 120.400 0.074 0.000 2.361 71 D HA 0.186 4.829 4.640 0.005 0.000 0.239 71 D C -0.722 175.589 176.300 0.017 0.000 1.200 71 D CA 0.186 54.202 54.000 0.027 0.000 0.915 71 D CB 1.718 42.519 40.800 0.001 0.000 1.170 71 D HN 0.165 nan 8.370 nan 0.000 0.444 72 V N 2.602 122.507 119.914 -0.015 0.000 2.378 72 V HA -0.006 4.117 4.120 0.005 0.000 0.288 72 V C 1.065 177.121 176.094 -0.063 0.000 1.016 72 V CA -0.523 61.747 62.300 -0.050 0.000 0.840 72 V CB 1.594 33.393 31.823 -0.039 0.000 0.994 72 V HN 0.373 nan 8.190 nan 0.000 0.431 73 L N 4.670 125.831 121.223 -0.104 0.000 2.046 73 L HA 0.056 4.399 4.340 0.005 0.000 0.208 73 L C 1.135 177.963 176.870 -0.071 0.000 1.077 73 L CA 1.653 56.436 54.840 -0.095 0.000 0.747 73 L CB -0.530 41.447 42.059 -0.137 0.000 0.896 73 L HN 0.774 nan 8.230 nan 0.000 0.432 74 R N -1.801 118.646 120.500 -0.088 0.000 2.566 74 R HA 0.712 5.055 4.340 0.005 0.000 0.271 74 R C -1.058 175.249 176.300 0.013 0.000 1.071 74 R CA -0.465 55.623 56.100 -0.020 0.000 0.915 74 R CB 1.128 31.439 30.300 0.018 0.000 1.228 74 R HN -0.097 nan 8.270 nan 0.000 0.449 75 A N 2.464 125.312 122.820 0.046 0.000 2.252 75 A HA 0.542 4.865 4.320 0.005 0.000 0.309 75 A C -0.389 177.271 177.584 0.127 0.000 1.285 75 A CA -0.746 51.339 52.037 0.080 0.000 0.900 75 A CB 0.894 19.925 19.000 0.053 0.000 1.157 75 A HN 0.450 nan 8.150 nan 0.000 0.536 76 V N 6.360 126.390 119.914 0.193 0.000 2.257 76 V HA 0.294 4.417 4.120 0.005 0.000 0.269 76 V C -2.166 174.115 176.094 0.312 0.000 1.040 76 V CA -1.432 61.008 62.300 0.234 0.000 0.813 76 V CB 0.810 32.765 31.823 0.220 0.000 1.065 76 V HN 0.805 nan 8.190 nan 0.000 0.457 77 P HA 0.106 nan 4.420 nan 0.000 0.277 77 P C -0.263 177.135 177.300 0.165 0.000 1.240 77 P CA -0.285 62.919 63.100 0.173 0.000 0.798 77 P CB 0.623 32.373 31.700 0.084 0.000 0.979 78 H N 4.400 123.338 119.070 -0.221 0.000 3.046 78 H HA 0.031 4.588 4.556 0.002 0.000 0.303 78 H C -1.268 173.898 175.328 -0.270 0.000 1.002 78 H CA -1.187 54.477 56.048 -0.640 0.000 1.460 78 H CB 0.447 29.609 29.762 -1.000 0.000 1.493 78 H HN 0.219 nan 8.280 nan 0.000 0.559 79 P HA -0.125 nan 4.420 nan 0.000 0.219 79 P C 0.540 177.875 177.300 0.059 0.000 1.146 79 P CA 1.034 64.117 63.100 -0.028 0.000 0.808 79 P CB 0.475 32.139 31.700 -0.060 0.000 0.779 80 D N -0.457 120.067 120.400 0.207 0.000 2.339 80 D HA 0.008 4.651 4.640 0.005 0.000 0.217 80 D C 0.667 177.052 176.300 0.140 0.000 1.050 80 D CA 0.313 54.380 54.000 0.112 0.000 0.856 80 D CB 0.063 40.815 40.800 -0.079 0.000 0.922 80 D HN 0.245 nan 8.370 nan 0.000 0.518 81 S N 0.202 115.963 115.700 0.103 0.000 2.562 81 S HA 0.240 4.713 4.470 0.005 0.000 0.281 81 S C 0.102 174.727 174.600 0.042 0.000 1.333 81 S CA -0.400 57.824 58.200 0.039 0.000 1.052 81 S CB 1.805 64.999 63.200 -0.011 0.000 0.884 81 S HN 0.019 nan 8.310 nan 0.000 0.506 82 Q N 1.783 121.598 119.800 0.025 0.000 2.375 82 Q HA 0.378 4.721 4.340 0.005 0.000 0.271 82 Q C -1.900 174.106 176.000 0.010 0.000 1.074 82 Q CA -2.434 53.381 55.803 0.020 0.000 0.808 82 Q CB 2.293 31.041 28.738 0.018 0.000 1.327 82 Q HN 0.494 nan 8.270 nan 0.000 0.441 83 P HA -0.166 nan 4.420 nan 0.000 0.225 83 P C 0.030 177.325 177.300 -0.008 0.000 1.148 83 P CA 1.329 64.437 63.100 0.013 0.000 0.779 83 P CB 0.316 32.025 31.700 0.014 0.000 0.780 84 D N -1.438 118.954 120.400 -0.014 0.000 2.398 84 D HA 0.019 4.662 4.640 0.005 0.000 0.210 84 D C 0.469 176.745 176.300 -0.039 0.000 1.094 84 D CA -0.020 53.965 54.000 -0.026 0.000 0.839 84 D CB -0.585 40.205 40.800 -0.017 0.000 0.963 84 D HN 0.126 nan 8.370 nan 0.000 0.506 85 T N -1.898 112.629 114.554 -0.044 0.000 2.942 85 T HA 0.524 4.877 4.350 0.005 0.000 0.289 85 T C 1.187 175.833 174.700 -0.091 0.000 1.044 85 T CA -1.034 61.026 62.100 -0.068 0.000 1.023 85 T CB 1.496 70.322 68.868 -0.070 0.000 1.123 85 T HN 0.136 nan 8.240 nan 0.000 0.512 86 I N -2.286 118.213 120.570 -0.119 0.000 3.883 86 I HA 0.368 4.541 4.170 0.005 0.000 0.326 86 I C -0.591 175.419 176.117 -0.178 0.000 1.283 86 I CA -0.509 60.712 61.300 -0.133 0.000 1.161 86 I CB -0.066 37.846 38.000 -0.147 0.000 1.012 86 I HN 0.317 nan 8.210 nan 0.000 0.421 87 D N 1.956 122.206 120.400 -0.250 0.000 2.256 87 D HA 0.170 4.813 4.640 0.005 0.000 0.250 87 D C 0.076 176.049 176.300 -0.545 0.000 1.093 87 D CA -0.032 53.666 54.000 -0.503 0.000 0.882 87 D CB 0.463 40.843 40.800 -0.700 0.000 1.185 87 D HN 0.391 nan 8.370 nan 0.000 0.437 88 H N -0.653 118.284 119.070 -0.222 0.000 2.791 88 H HA -0.196 4.359 4.556 -0.002 0.000 0.302 88 H C -0.348 174.641 175.328 -0.565 0.000 1.198 88 H CA 0.405 56.107 56.048 -0.577 0.000 1.145 88 H CB -1.167 28.167 29.762 -0.713 0.000 1.385 88 H HN 0.238 nan 8.280 nan 0.000 0.409 89 D N 1.193 121.393 120.400 -0.334 0.000 2.845 89 D HA 0.280 4.923 4.640 0.005 0.000 0.235 89 D C -0.256 175.904 176.300 -0.233 0.000 1.158 89 D CA -0.032 53.849 54.000 -0.197 0.000 0.990 89 D CB -0.103 40.655 40.800 -0.071 0.000 1.094 89 D HN 0.439 nan 8.370 nan 0.000 0.486 90 L N 1.286 122.331 121.223 -0.295 0.000 2.354 90 L HA 0.610 4.953 4.340 0.005 0.000 0.269 90 L C -0.927 175.921 176.870 -0.037 0.000 1.005 90 L CA -1.393 53.327 54.840 -0.201 0.000 0.819 90 L CB 2.159 44.046 42.059 -0.286 0.000 1.311 90 L HN 0.074 nan 8.230 nan 0.000 0.423 91 L N 2.842 124.120 121.223 0.092 0.000 2.470 91 L HA 0.586 4.929 4.340 0.005 0.000 0.268 91 L C -1.688 175.312 176.870 0.217 0.000 0.964 91 L CA -0.012 54.930 54.840 0.171 0.000 0.839 91 L CB 1.804 43.894 42.059 0.051 0.000 1.276 91 L HN 0.438 nan 8.230 nan 0.000 0.403 92 L N 5.725 127.120 121.223 0.287 0.000 2.317 92 L HA 0.610 4.953 4.340 0.005 0.000 0.281 92 L C -1.024 176.032 176.870 0.310 0.000 1.024 92 L CA -0.576 54.406 54.840 0.236 0.000 0.810 92 L CB 1.734 43.804 42.059 0.019 0.000 1.240 92 L HN 0.574 nan 8.230 nan 0.000 0.427 93 L N 3.706 125.101 121.223 0.285 0.000 2.372 93 L HA 0.429 4.772 4.340 0.005 0.000 0.274 93 L C -0.379 176.381 176.870 -0.184 0.000 0.988 93 L CA -0.348 54.541 54.840 0.082 0.000 0.833 93 L CB 1.806 43.880 42.059 0.025 0.000 1.236 93 L HN 0.568 nan 8.230 nan 0.000 0.410 94 Q N 3.604 123.043 119.800 -0.603 0.000 2.294 94 Q HA 0.446 4.789 4.340 0.005 0.000 0.257 94 Q C -0.762 174.899 176.000 -0.565 0.000 0.955 94 Q CA -0.528 54.574 55.803 -1.168 0.000 0.936 94 Q CB 1.105 28.968 28.738 -1.459 0.000 1.188 94 Q HN 0.565 nan 8.270 nan 0.000 0.420 95 L N 2.176 123.096 121.223 -0.505 0.000 2.452 95 L HA 0.037 4.380 4.340 0.005 0.000 0.267 95 L C 1.779 178.524 176.870 -0.208 0.000 1.188 95 L CA -0.109 54.558 54.840 -0.287 0.000 0.821 95 L CB 0.777 42.621 42.059 -0.359 0.000 1.102 95 L HN 0.847 nan 8.230 nan 0.000 0.470 96 S N 0.532 116.194 115.700 -0.064 0.000 2.420 96 S HA -0.145 4.327 4.470 0.005 0.000 0.237 96 S C 0.392 174.979 174.600 -0.021 0.000 1.023 96 S CA 1.032 59.215 58.200 -0.028 0.000 0.991 96 S CB -0.428 62.789 63.200 0.029 0.000 0.792 96 S HN 0.802 nan 8.310 nan 0.000 0.488 97 E N -0.352 119.851 120.200 0.006 0.000 2.392 97 E HA 0.445 4.798 4.350 0.005 0.000 0.279 97 E C -1.701 174.859 176.600 -0.068 0.000 0.964 97 E CA -1.313 55.085 56.400 -0.003 0.000 0.777 97 E CB 0.888 30.630 29.700 0.069 0.000 1.249 97 E HN 0.003 nan 8.360 nan 0.000 0.449 98 K N 0.812 121.172 120.400 -0.066 0.000 2.527 98 K HA 0.208 4.531 4.320 0.005 0.000 0.278 98 K C 0.090 176.640 176.600 -0.084 0.000 0.981 98 K CA 0.466 56.700 56.287 -0.088 0.000 1.009 98 K CB 0.394 32.876 32.500 -0.030 0.000 0.895 98 K HN 0.558 nan 8.250 nan 0.000 0.493 99 A N 2.692 125.406 122.820 -0.176 0.000 2.407 99 A HA 0.103 4.426 4.320 0.005 0.000 0.248 99 A C -0.074 177.526 177.584 0.026 0.000 1.082 99 A CA -0.290 51.644 52.037 -0.171 0.000 0.785 99 A CB 0.268 19.114 19.000 -0.256 0.000 1.020 99 A HN 0.654 nan 8.150 nan 0.000 0.489 100 T N 3.858 118.493 114.554 0.135 0.000 2.738 100 T HA 0.357 4.710 4.350 0.005 0.000 0.293 100 T C 0.289 175.035 174.700 0.076 0.000 0.913 100 T CA 0.211 62.371 62.100 0.100 0.000 1.103 100 T CB -0.464 68.469 68.868 0.109 0.000 0.880 100 T HN 0.394 nan 8.240 nan 0.000 0.526 101 L N 2.911 124.166 121.223 0.052 0.000 2.418 101 L HA 0.727 5.070 4.340 0.005 0.000 0.265 101 L C 1.064 177.958 176.870 0.040 0.000 1.143 101 L CA -0.308 54.560 54.840 0.048 0.000 0.809 101 L CB 0.710 42.795 42.059 0.043 0.000 1.124 101 L HN 0.810 nan 8.230 nan 0.000 0.456 102 G N 0.749 109.571 108.800 0.038 0.000 2.489 102 G HA2 0.298 4.261 3.960 0.005 0.000 0.305 102 G HA3 0.298 4.261 3.960 0.005 0.000 0.305 102 G C -2.593 172.321 174.900 0.023 0.000 1.311 102 G CA -0.339 44.775 45.100 0.022 0.000 0.813 102 G HN 0.340 nan 8.290 nan 0.000 0.480 103 P HA 0.017 nan 4.420 nan 0.000 0.218 103 P C 1.398 178.709 177.300 0.019 0.000 1.149 103 P CA 1.850 64.957 63.100 0.011 0.000 0.817 103 P CB 0.240 31.936 31.700 -0.005 0.000 0.785 104 A N -0.907 121.908 122.820 -0.007 0.000 2.308 104 A HA 0.310 4.633 4.320 0.005 0.000 0.217 104 A C 0.644 178.268 177.584 0.067 0.000 1.216 104 A CA 0.233 52.277 52.037 0.012 0.000 0.864 104 A CB 0.255 19.152 19.000 -0.172 0.000 0.902 104 A HN 0.071 nan 8.150 nan 0.000 0.499 105 V N 0.380 120.332 119.914 0.062 0.000 2.532 105 V HA 0.642 4.765 4.120 0.005 0.000 0.294 105 V C -0.730 175.415 176.094 0.086 0.000 1.036 105 V CA -0.612 61.739 62.300 0.086 0.000 0.876 105 V CB 1.403 33.282 31.823 0.092 0.000 1.012 105 V HN 0.452 nan 8.190 nan 0.000 0.432 106 R N 6.034 126.602 120.500 0.113 0.000 2.535 106 R HA 0.667 5.010 4.340 0.005 0.000 0.274 106 R C -3.267 173.130 176.300 0.163 0.000 1.090 106 R CA -1.655 54.517 56.100 0.120 0.000 0.930 106 R CB 2.738 33.111 30.300 0.121 0.000 1.223 106 R HN 0.387 nan 8.270 nan 0.000 0.441 107 P HA 0.151 nan 4.420 nan 0.000 0.271 107 P C -1.082 176.306 177.300 0.147 0.000 1.218 107 P CA -0.504 62.686 63.100 0.150 0.000 0.780 107 P CB 0.613 32.389 31.700 0.127 0.000 0.901 108 L N 5.330 126.630 121.223 0.129 0.000 2.295 108 L HA 0.541 4.884 4.340 0.005 0.000 0.285 108 L C -2.444 174.479 176.870 0.087 0.000 1.035 108 L CA -2.487 52.363 54.840 0.016 0.000 0.806 108 L CB 0.859 42.748 42.059 -0.284 0.000 1.214 108 L HN 0.237 nan 8.230 nan 0.000 0.426 109 P HA 0.087 nan 4.420 nan 0.000 0.267 109 P C -1.350 176.005 177.300 0.093 0.000 1.205 109 P CA 0.033 63.151 63.100 0.030 0.000 0.765 109 P CB 0.115 31.794 31.700 -0.034 0.000 0.828 110 W N 1.907 123.184 121.300 -0.039 0.000 2.736 110 W HA 0.616 5.280 4.660 0.007 0.000 0.355 110 W C -0.838 175.673 176.519 -0.012 0.000 1.102 110 W CA -1.167 56.161 57.345 -0.029 0.000 1.164 110 W CB 0.224 29.678 29.460 -0.010 0.000 1.422 110 W HN 0.175 nan 8.180 nan 0.000 0.572 111 Q N 1.519 121.439 119.800 0.201 0.000 2.279 111 Q HA 0.259 4.602 4.340 0.005 0.000 0.256 111 Q C 0.661 176.663 176.000 0.002 0.000 0.937 111 Q CA 0.397 56.222 55.803 0.037 0.000 0.933 111 Q CB 1.236 30.032 28.738 0.097 0.000 1.189 111 Q HN 0.518 nan 8.270 nan 0.000 0.417 112 R N 2.078 122.472 120.500 -0.176 0.000 2.316 112 R HA 0.183 4.526 4.340 0.005 0.000 0.201 112 R C -0.014 176.260 176.300 -0.043 0.000 0.888 112 R CA 0.460 56.463 56.100 -0.162 0.000 1.041 112 R CB 0.625 30.708 30.300 -0.361 0.000 1.115 112 R HN 0.549 nan 8.270 nan 0.000 0.559 113 V N 0.576 120.465 119.914 -0.041 0.000 2.461 113 V HA 0.213 4.336 4.120 0.005 0.000 0.275 113 V C -0.182 175.919 176.094 0.011 0.000 1.047 113 V CA -0.674 61.616 62.300 -0.017 0.000 0.955 113 V CB 1.342 33.149 31.823 -0.028 0.000 0.988 113 V HN -0.041 nan 8.190 nan 0.000 0.471 114 D N 5.383 125.792 120.400 0.015 0.000 2.600 114 D HA 0.157 4.800 4.640 0.005 0.000 0.226 114 D C 0.339 176.648 176.300 0.014 0.000 1.119 114 D CA 0.069 54.082 54.000 0.021 0.000 1.051 114 D CB -0.047 40.760 40.800 0.011 0.000 1.106 114 D HN 0.837 nan 8.370 nan 0.000 0.491 115 R N 1.499 122.009 120.500 0.017 0.000 2.807 115 R HA 0.394 4.737 4.340 0.005 0.000 0.276 115 R C -0.960 175.353 176.300 0.022 0.000 0.979 115 R CA -0.577 55.532 56.100 0.014 0.000 0.928 115 R CB 0.935 31.240 30.300 0.007 0.000 1.191 115 R HN -0.101 nan 8.270 nan 0.000 0.471 116 D N 1.210 121.622 120.400 0.020 0.000 2.382 116 D HA 0.120 4.763 4.640 0.005 0.000 0.240 116 D C -0.067 176.245 176.300 0.019 0.000 1.146 116 D CA -0.188 53.826 54.000 0.024 0.000 0.897 116 D CB 1.204 42.018 40.800 0.023 0.000 1.197 116 D HN 0.248 nan 8.370 nan 0.000 0.432 117 V N 1.657 121.583 119.914 0.020 0.000 2.572 117 V HA 0.242 4.365 4.120 0.005 0.000 0.291 117 V C 0.740 176.839 176.094 0.009 0.000 1.039 117 V CA -0.780 61.527 62.300 0.010 0.000 1.055 117 V CB 0.778 32.602 31.823 0.003 0.000 0.969 117 V HN 0.660 nan 8.190 nan 0.000 0.482 118 A N 9.035 131.858 122.820 0.006 0.000 2.545 118 A HA 0.317 4.640 4.320 0.005 0.000 0.253 118 A C -1.870 175.718 177.584 0.007 0.000 1.074 118 A CA -0.843 51.198 52.037 0.007 0.000 0.760 118 A CB -0.505 18.498 19.000 0.004 0.000 1.005 118 A HN 0.692 nan 8.150 nan 0.000 0.506 119 P HA 0.176 nan 4.420 nan 0.000 0.263 119 P C 0.963 178.270 177.300 0.011 0.000 1.195 119 P CA 1.550 64.659 63.100 0.014 0.000 0.762 119 P CB 0.683 32.395 31.700 0.021 0.000 0.799 120 G N 2.093 110.898 108.800 0.008 0.000 2.231 120 G HA2 -0.175 3.788 3.960 0.005 0.000 0.206 120 G HA3 -0.175 3.788 3.960 0.005 0.000 0.206 120 G C 0.219 175.119 174.900 0.001 0.000 0.996 120 G CA -0.227 44.877 45.100 0.006 0.000 0.645 120 G HN 0.577 nan 8.290 nan 0.000 0.498 121 T N 2.272 116.824 114.554 -0.003 0.000 2.888 121 T HA 0.457 4.810 4.350 0.005 0.000 0.301 121 T C 0.720 175.412 174.700 -0.014 0.000 1.001 121 T CA 0.191 62.286 62.100 -0.008 0.000 1.147 121 T CB 1.115 69.977 68.868 -0.010 0.000 0.931 121 T HN 0.317 nan 8.240 nan 0.000 0.541 122 L N 3.639 124.857 121.223 -0.009 0.000 2.278 122 L HA 0.318 4.661 4.340 0.005 0.000 0.287 122 L C -0.030 176.831 176.870 -0.015 0.000 1.072 122 L CA -0.623 54.211 54.840 -0.010 0.000 0.819 122 L CB 0.260 42.320 42.059 0.001 0.000 1.176 122 L HN 0.726 nan 8.230 nan 0.000 0.435 123 c N 1.875 120.454 118.600 -0.035 0.000 2.529 123 c HA 0.375 4.948 4.570 0.005 0.000 0.329 123 c C 0.094 174.170 174.090 -0.024 0.000 1.194 123 c CA -0.881 55.422 56.329 -0.043 0.000 1.779 123 c CB 1.659 44.112 42.510 -0.096 0.000 2.322 123 c HN 0.687 nan 8.230 nan 0.000 0.500 124 D N 0.689 121.095 120.400 0.010 0.000 2.280 124 D HA 0.488 5.131 4.640 0.005 0.000 0.236 124 D C -0.845 175.496 176.300 0.068 0.000 1.082 124 D CA 0.023 54.064 54.000 0.069 0.000 0.834 124 D CB 1.239 42.103 40.800 0.107 0.000 1.100 124 D HN 0.411 nan 8.370 nan 0.000 0.486 125 V N 3.150 123.108 119.914 0.073 0.000 2.540 125 V HA 0.877 5.000 4.120 0.005 0.000 0.302 125 V C -1.000 175.148 176.094 0.090 0.000 1.035 125 V CA -0.330 62.025 62.300 0.091 0.000 0.873 125 V CB 1.073 32.961 31.823 0.109 0.000 0.992 125 V HN 0.712 nan 8.190 nan 0.000 0.428 126 A N 4.461 127.324 122.820 0.072 0.000 2.384 126 A HA 1.088 5.411 4.320 0.005 0.000 0.312 126 A C 0.067 177.591 177.584 -0.099 0.000 1.113 126 A CA -0.076 51.944 52.037 -0.028 0.000 0.779 126 A CB 1.934 20.887 19.000 -0.079 0.000 1.307 126 A HN 2.144 nan 8.150 nan 0.000 0.436 127 G N -1.050 107.590 108.800 -0.267 0.000 2.328 127 G HA2 0.409 4.372 3.960 0.005 0.000 0.295 127 G HA3 0.409 4.372 3.960 0.005 0.000 0.295 127 G C -0.922 173.738 174.900 -0.401 0.000 1.413 127 G CA -0.555 44.389 45.100 -0.260 0.000 0.817 127 G HN 0.710 nan 8.290 nan 0.000 0.546 128 W N 1.141 122.355 121.300 -0.145 0.000 3.067 128 W HA 0.386 5.048 4.660 0.003 0.000 0.417 128 W C 1.059 177.464 176.519 -0.190 0.000 1.029 128 W CA -0.242 56.924 57.345 -0.299 0.000 1.992 128 W CB 0.952 30.002 29.460 -0.684 0.000 1.122 128 W HN 0.796 nan 8.180 nan 0.000 0.681 129 G N 1.394 110.261 108.800 0.112 0.000 2.636 129 G HA2 0.312 4.274 3.960 0.005 0.000 0.246 129 G HA3 0.312 4.274 3.960 0.005 0.000 0.246 129 G C 0.255 175.184 174.900 0.048 0.000 1.216 129 G CA -0.742 44.427 45.100 0.116 0.000 0.854 129 G HN 0.172 nan 8.290 nan 0.000 0.572 130 I N -0.737 119.857 120.570 0.041 0.000 2.993 130 I HA 0.098 4.271 4.170 0.005 0.000 0.301 130 I C 1.212 177.310 176.117 -0.033 0.000 1.229 130 I CA -0.219 61.084 61.300 0.005 0.000 1.435 130 I CB 0.484 38.485 38.000 0.000 0.000 1.328 130 I HN 0.296 nan 8.210 nan 0.000 0.584 131 V N 0.777 120.664 119.914 -0.044 0.000 3.661 131 V HA 0.288 4.411 4.120 0.005 0.000 0.271 131 V C 0.268 176.304 176.094 -0.097 0.000 1.315 131 V CA 0.627 62.888 62.300 -0.065 0.000 1.072 131 V CB -1.093 30.701 31.823 -0.048 0.000 0.830 131 V HN 1.022 nan 8.190 nan 0.000 0.443 132 N N -1.124 117.513 118.700 -0.104 0.000 2.831 132 N HA 0.300 5.043 4.740 0.005 0.000 0.276 132 N C 0.145 175.552 175.510 -0.173 0.000 1.416 132 N CA -0.438 52.528 53.050 -0.139 0.000 0.799 132 N CB 0.709 39.173 38.487 -0.038 0.000 1.554 132 N HN 0.093 nan 8.380 nan 0.000 0.541 133 H N -0.967 118.105 119.070 0.004 0.000 2.529 133 H HA 0.305 4.863 4.556 0.004 0.000 0.277 133 H C 1.344 176.675 175.328 0.005 0.000 0.999 133 H CA 1.354 57.405 56.048 0.004 0.000 1.256 133 H CB 0.180 29.943 29.762 0.002 0.000 1.402 133 H HN 0.719 nan 8.280 nan 0.000 0.566 134 A N 0.203 123.080 122.820 0.095 0.000 2.209 134 A HA 0.214 4.537 4.320 0.005 0.000 0.212 134 A C 2.013 179.618 177.584 0.035 0.000 1.158 134 A CA 0.900 52.971 52.037 0.057 0.000 0.742 134 A CB -0.530 18.495 19.000 0.042 0.000 0.790 134 A HN 0.534 nan 8.150 nan 0.000 0.472 135 G N -0.488 108.326 108.800 0.022 0.000 2.132 135 G HA2 -0.256 3.707 3.960 0.005 0.000 0.234 135 G HA3 -0.256 3.707 3.960 0.005 0.000 0.234 135 G C 0.196 175.104 174.900 0.013 0.000 0.989 135 G CA 0.348 45.457 45.100 0.016 0.000 0.676 135 G HN 1.147 nan 8.290 nan 0.000 0.522 136 R N 0.248 120.752 120.500 0.007 0.000 2.438 136 R HA 0.666 5.009 4.340 0.005 0.000 0.287 136 R C 0.373 176.677 176.300 0.006 0.000 1.077 136 R CA -0.360 55.744 56.100 0.007 0.000 1.034 136 R CB 0.451 30.754 30.300 0.006 0.000 0.993 136 R HN 0.465 nan 8.270 nan 0.000 0.459 137 R N 3.662 124.170 120.500 0.015 0.000 2.589 137 R HA 0.531 4.874 4.340 0.005 0.000 0.293 137 R C -2.200 174.112 176.300 0.020 0.000 0.963 137 R CA -2.189 53.924 56.100 0.023 0.000 0.905 137 R CB 1.086 31.410 30.300 0.039 0.000 1.144 137 R HN 0.613 nan 8.270 nan 0.000 0.459 138 P HA 0.055 nan 4.420 nan 0.000 0.277 138 P C -0.526 176.813 177.300 0.065 0.000 1.240 138 P CA -0.270 62.847 63.100 0.028 0.000 0.798 138 P CB 1.150 32.851 31.700 0.002 0.000 0.979 139 D N 1.157 121.579 120.400 0.037 0.000 2.137 139 D HA -0.083 4.560 4.640 0.005 0.000 0.202 139 D C 0.481 176.831 176.300 0.083 0.000 0.970 139 D CA 0.799 54.816 54.000 0.028 0.000 0.837 139 D CB 0.111 40.913 40.800 0.003 0.000 0.981 139 D HN 0.415 nan 8.370 nan 0.000 0.475 140 S N -0.373 115.334 115.700 0.012 0.000 2.681 140 S HA 0.409 4.882 4.470 0.005 0.000 0.299 140 S C -0.273 174.147 174.600 -0.300 0.000 1.113 140 S CA -1.135 56.950 58.200 -0.191 0.000 1.013 140 S CB 1.558 64.476 63.200 -0.470 0.000 1.076 140 S HN 0.237 nan 8.310 nan 0.000 0.534 141 L N 2.078 122.902 121.223 -0.665 0.000 2.455 141 L HA 0.278 4.621 4.340 0.005 0.000 0.272 141 L C -0.072 176.524 176.870 -0.457 0.000 1.174 141 L CA 0.660 54.925 54.840 -0.960 0.000 0.869 141 L CB 0.152 41.654 42.059 -0.929 0.000 1.130 141 L HN 0.636 nan 8.230 nan 0.000 0.474 142 Q N 3.776 123.329 119.800 -0.411 0.000 2.204 142 Q HA 0.441 4.784 4.340 0.005 0.000 0.254 142 Q C -0.937 175.014 176.000 -0.081 0.000 0.981 142 Q CA -0.478 55.222 55.803 -0.170 0.000 0.897 142 Q CB 1.887 30.534 28.738 -0.151 0.000 1.273 142 Q HN 0.934 nan 8.270 nan 0.000 0.464 143 H N -2.831 116.166 119.070 -0.123 0.000 2.990 143 H HA 0.853 5.412 4.556 0.005 0.000 0.343 143 H C -1.583 173.716 175.328 -0.048 0.000 1.270 143 H CA -1.049 54.948 56.048 -0.085 0.000 1.118 143 H CB 1.654 31.372 29.762 -0.073 0.000 1.861 143 H HN 0.367 nan 8.280 nan 0.000 0.544 144 V N 1.719 121.494 119.914 -0.232 0.000 3.077 144 V HA 0.361 4.484 4.120 0.005 0.000 0.299 144 V C -1.559 174.503 176.094 -0.053 0.000 1.276 144 V CA -0.867 61.283 62.300 -0.250 0.000 0.993 144 V CB 2.203 33.942 31.823 -0.140 0.000 1.076 144 V HN 0.818 nan 8.190 nan 0.000 0.434 145 L N 5.794 126.989 121.223 -0.047 0.000 2.282 145 L HA 0.647 4.990 4.340 0.005 0.000 0.288 145 L C -0.936 175.927 176.870 -0.013 0.000 1.033 145 L CA -0.392 54.451 54.840 0.005 0.000 0.807 145 L CB 1.462 43.538 42.059 0.028 0.000 1.209 145 L HN 0.473 nan 8.230 nan 0.000 0.423 146 L N 5.445 126.658 121.223 -0.017 0.000 2.408 146 L HA 0.560 4.903 4.340 0.005 0.000 0.268 146 L C -2.394 174.460 176.870 -0.027 0.000 0.986 146 L CA -1.975 52.854 54.840 -0.020 0.000 0.820 146 L CB 2.409 44.457 42.059 -0.019 0.000 1.303 146 L HN 0.347 nan 8.230 nan 0.000 0.411 147 P HA 0.110 nan 4.420 nan 0.000 0.276 147 P C -0.386 176.906 177.300 -0.013 0.000 1.230 147 P CA -0.257 62.837 63.100 -0.011 0.000 0.776 147 P CB 1.245 32.946 31.700 0.001 0.000 0.888 148 V N 4.915 124.817 119.914 -0.019 0.000 2.585 148 V HA 0.001 4.124 4.120 0.005 0.000 0.296 148 V C 0.967 177.069 176.094 0.014 0.000 1.035 148 V CA 0.078 62.370 62.300 -0.012 0.000 1.084 148 V CB 0.277 32.090 31.823 -0.017 0.000 0.953 148 V HN 0.475 nan 8.190 nan 0.000 0.483 149 L N 5.561 126.802 121.223 0.031 0.000 2.295 149 L HA 0.445 4.788 4.340 0.005 0.000 0.285 149 L C 0.300 177.203 176.870 0.055 0.000 1.035 149 L CA -0.757 54.111 54.840 0.047 0.000 0.806 149 L CB 1.527 43.620 42.059 0.056 0.000 1.214 149 L HN 0.817 nan 8.230 nan 0.000 0.426 150 D N 4.277 124.709 120.400 0.053 0.000 2.443 150 D HA -0.098 4.545 4.640 0.005 0.000 0.239 150 D C 0.658 176.998 176.300 0.066 0.000 1.136 150 D CA -0.298 53.733 54.000 0.051 0.000 0.879 150 D CB 1.179 42.005 40.800 0.042 0.000 1.195 150 D HN 0.570 nan 8.370 nan 0.000 0.443 151 R N 1.696 122.231 120.500 0.059 0.000 2.092 151 R HA -0.133 4.210 4.340 0.005 0.000 0.231 151 R C 2.143 178.484 176.300 0.069 0.000 1.119 151 R CA 1.363 57.503 56.100 0.065 0.000 0.970 151 R CB -0.360 29.970 30.300 0.050 0.000 0.864 151 R HN 0.647 nan 8.270 nan 0.000 0.440 152 A N 0.074 122.926 122.820 0.054 0.000 1.865 152 A HA -0.177 4.146 4.320 0.005 0.000 0.217 152 A C 2.157 179.776 177.584 0.058 0.000 1.191 152 A CA 2.221 54.286 52.037 0.046 0.000 0.623 152 A CB -1.054 17.966 19.000 0.033 0.000 0.826 152 A HN 0.444 nan 8.150 nan 0.000 0.444 153 T N -1.347 113.251 114.554 0.073 0.000 2.821 153 T HA -0.171 4.182 4.350 0.005 0.000 0.267 153 T C 1.857 176.673 174.700 0.193 0.000 1.046 153 T CA 1.309 63.467 62.100 0.096 0.000 1.139 153 T CB -0.762 68.170 68.868 0.108 0.000 0.871 153 T HN 0.573 nan 8.240 nan 0.000 0.454 154 c N 2.136 120.859 118.600 0.204 0.000 2.432 154 c HA 0.040 4.613 4.570 0.005 0.000 0.282 154 c C 2.220 176.456 174.090 0.244 0.000 1.388 154 c CA 0.423 56.911 56.329 0.266 0.000 1.777 154 c CB -1.457 41.163 42.510 0.182 0.000 1.882 154 c HN 0.430 nan 8.230 nan 0.000 0.520 155 N N 0.542 119.331 118.700 0.148 0.000 2.336 155 N HA 0.069 4.812 4.740 0.005 0.000 0.189 155 N C 0.638 176.184 175.510 0.060 0.000 1.113 155 N CA 0.116 53.230 53.050 0.107 0.000 0.858 155 N CB -0.293 38.235 38.487 0.070 0.000 0.970 155 N HN 0.604 nan 8.380 nan 0.000 0.471 156 R N 1.835 122.347 120.500 0.019 0.000 2.623 156 R HA 0.015 4.358 4.340 0.005 0.000 0.271 156 R C 1.781 178.038 176.300 -0.071 0.000 1.043 156 R CA -0.125 55.933 56.100 -0.071 0.000 1.083 156 R CB 0.698 30.883 30.300 -0.191 0.000 0.974 156 R HN 0.160 nan 8.270 nan 0.000 0.436 157 R N 1.838 122.301 120.500 -0.062 0.000 2.096 157 R HA -0.194 4.149 4.340 0.005 0.000 0.240 157 R C 1.480 177.746 176.300 -0.056 0.000 1.139 157 R CA 2.222 58.297 56.100 -0.041 0.000 0.952 157 R CB -1.539 28.741 30.300 -0.033 0.000 0.854 157 R HN 0.828 nan 8.270 nan 0.000 0.436 158 T N -1.068 113.421 114.554 -0.109 0.000 2.699 158 T HA -0.222 4.131 4.350 0.005 0.000 0.268 158 T C 1.494 176.178 174.700 -0.027 0.000 1.036 158 T CA 1.795 63.837 62.100 -0.097 0.000 1.147 158 T CB -0.603 68.174 68.868 -0.152 0.000 0.862 158 T HN 0.569 nan 8.240 nan 0.000 0.446 159 H N 0.055 119.062 119.070 -0.105 0.000 2.935 159 H HA 0.220 4.778 4.556 0.004 0.000 0.326 159 H C 1.941 177.080 175.328 -0.315 0.000 1.164 159 H CA 0.599 56.514 56.048 -0.222 0.000 1.661 159 H CB 0.062 29.746 29.762 -0.129 0.000 1.650 159 H HN 0.229 nan 8.280 nan 0.000 0.801 160 H N 0.056 119.222 119.070 0.159 0.000 2.652 160 H HA 0.053 4.612 4.556 0.005 0.000 0.274 160 H C -0.227 175.124 175.328 0.039 0.000 1.021 160 H CA 0.212 56.303 56.048 0.070 0.000 1.187 160 H CB 0.357 30.149 29.762 0.050 0.000 1.505 160 H HN 0.512 nan 8.280 nan 0.000 0.530 161 D N 0.943 121.410 120.400 0.112 0.000 2.737 161 D HA -0.157 4.486 4.640 0.005 0.000 0.238 161 D C 1.307 177.642 176.300 0.058 0.000 1.157 161 D CA 1.194 55.230 54.000 0.060 0.000 0.694 161 D CB -1.469 39.355 40.800 0.039 0.000 1.021 161 D HN 0.762 nan 8.370 nan 0.000 0.420 162 G N -0.488 108.349 108.800 0.061 0.000 2.155 162 G HA2 -0.235 3.728 3.960 0.005 0.000 0.257 162 G HA3 -0.235 3.728 3.960 0.005 0.000 0.257 162 G C 1.146 176.067 174.900 0.035 0.000 0.983 162 G CA 1.052 46.177 45.100 0.042 0.000 0.676 162 G HN 1.274 nan 8.290 nan 0.000 0.528 163 A N -0.427 122.420 122.820 0.046 0.000 2.081 163 A HA 0.510 4.833 4.320 0.005 0.000 0.214 163 A C 1.231 178.806 177.584 -0.016 0.000 1.158 163 A CA 0.751 52.794 52.037 0.010 0.000 0.724 163 A CB 0.060 19.065 19.000 0.008 0.000 0.826 163 A HN 0.587 nan 8.150 nan 0.000 0.463 164 I N 3.273 123.846 120.570 0.005 0.000 2.471 164 I HA 0.059 4.232 4.170 0.005 0.000 0.294 164 I C 1.163 177.283 176.117 0.005 0.000 1.123 164 I CA 0.273 61.569 61.300 -0.005 0.000 1.336 164 I CB -1.219 36.798 38.000 0.028 0.000 1.430 164 I HN 0.320 nan 8.210 nan 0.000 0.533 165 T N 2.752 117.301 114.554 -0.010 0.000 2.698 165 T HA 0.087 4.440 4.350 0.005 0.000 0.295 165 T C 1.315 176.021 174.700 0.011 0.000 1.007 165 T CA -0.509 61.590 62.100 -0.002 0.000 0.980 165 T CB 1.128 69.988 68.868 -0.014 0.000 1.036 165 T HN 0.648 nan 8.240 nan 0.000 0.526 166 E N 0.325 120.531 120.200 0.010 0.000 2.472 166 E HA -0.131 4.222 4.350 0.005 0.000 0.200 166 E C 1.434 178.041 176.600 0.012 0.000 1.046 166 E CA 0.564 56.971 56.400 0.011 0.000 0.871 166 E CB -0.113 29.589 29.700 0.004 0.000 0.806 166 E HN 0.620 nan 8.360 nan 0.000 0.533 167 R N 0.272 120.781 120.500 0.015 0.000 2.300 167 R HA 0.325 4.668 4.340 0.005 0.000 0.199 167 R C 0.779 177.146 176.300 0.112 0.000 0.920 167 R CA 0.082 56.205 56.100 0.038 0.000 1.046 167 R CB 0.349 30.674 30.300 0.040 0.000 0.984 167 R HN 0.195 nan 8.270 nan 0.000 0.493 168 L N 0.772 122.035 121.223 0.067 0.000 2.304 168 L HA 0.577 4.920 4.340 0.005 0.000 0.268 168 L C 0.099 177.015 176.870 0.076 0.000 1.010 168 L CA -1.031 53.850 54.840 0.068 0.000 0.813 168 L CB 1.684 43.750 42.059 0.013 0.000 1.315 168 L HN -0.095 nan 8.230 nan 0.000 0.445 169 M N -0.738 118.924 119.600 0.103 0.000 2.683 169 M HA 0.689 5.172 4.480 0.005 0.000 0.274 169 M C -1.834 174.562 176.300 0.162 0.000 1.272 169 M CA -0.610 54.757 55.300 0.111 0.000 0.833 169 M CB 2.270 34.930 32.600 0.099 0.000 1.708 169 M HN 0.453 nan 8.290 nan 0.000 0.463 170 c N 1.279 119.966 118.600 0.144 0.000 2.707 170 c HA 1.018 5.591 4.570 0.005 0.000 0.313 170 c C -0.094 174.085 174.090 0.147 0.000 1.209 170 c CA -0.358 56.080 56.329 0.182 0.000 1.635 170 c CB 1.539 44.130 42.510 0.134 0.000 2.206 170 c HN 0.986 nan 8.230 nan 0.000 0.485 171 A N 1.144 124.090 122.820 0.209 0.000 2.413 171 A HA 0.709 5.032 4.320 0.005 0.000 0.307 171 A C -0.652 176.994 177.584 0.103 0.000 1.087 171 A CA -0.441 51.657 52.037 0.101 0.000 0.750 171 A CB 0.608 19.614 19.000 0.011 0.000 1.296 171 A HN 0.870 nan 8.150 nan 0.000 0.423 172 E N 0.656 120.884 120.200 0.047 0.000 2.413 172 E HA 0.231 4.584 4.350 0.005 0.000 0.263 172 E C 0.187 176.811 176.600 0.039 0.000 1.015 172 E CA 0.765 57.180 56.400 0.025 0.000 0.916 172 E CB 0.505 30.212 29.700 0.012 0.000 0.947 172 E HN 0.663 nan 8.360 nan 0.000 0.440 173 S N 2.040 117.751 115.700 0.017 0.000 2.794 173 S HA 0.087 4.560 4.470 0.005 0.000 0.244 173 S C -0.427 174.180 174.600 0.011 0.000 1.045 173 S CA -0.830 57.387 58.200 0.027 0.000 1.114 173 S CB -0.086 63.136 63.200 0.038 0.000 1.085 173 S HN 0.372 nan 8.310 nan 0.000 0.488 174 N N 2.354 121.058 118.700 0.007 0.000 2.602 174 N HA 0.368 5.111 4.740 0.005 0.000 0.238 174 N C 0.791 176.310 175.510 0.016 0.000 1.084 174 N CA -0.128 52.927 53.050 0.009 0.000 0.952 174 N CB -0.338 38.153 38.487 0.007 0.000 1.244 174 N HN 0.563 nan 8.380 nan 0.000 0.512 175 R N 0.358 120.875 120.500 0.028 0.000 3.471 175 R HA -0.233 4.110 4.340 0.005 0.000 0.317 175 R C -0.421 175.886 176.300 0.010 0.000 0.656 175 R CA 1.440 57.559 56.100 0.031 0.000 1.624 175 R CB -1.163 29.151 30.300 0.023 0.000 1.657 175 R HN 0.514 nan 8.270 nan 0.000 0.468 176 R N 1.935 122.437 120.500 0.004 0.000 2.295 176 R HA 0.503 4.846 4.340 0.005 0.000 0.324 176 R C -0.773 175.534 176.300 0.012 0.000 0.968 176 R CA -0.682 55.414 56.100 -0.007 0.000 0.837 176 R CB 1.666 31.955 30.300 -0.017 0.000 1.133 176 R HN 0.041 nan 8.270 nan 0.000 0.450 177 D N 0.857 121.265 120.400 0.013 0.000 2.671 177 D HA 0.110 4.753 4.640 0.005 0.000 0.273 177 D C -1.142 175.181 176.300 0.038 0.000 1.264 177 D CA -0.403 53.623 54.000 0.043 0.000 0.788 177 D CB 1.980 42.798 40.800 0.030 0.000 1.324 177 D HN 0.433 nan 8.370 nan 0.000 0.424 178 S N -0.232 115.509 115.700 0.068 0.000 2.554 178 S HA 0.780 5.253 4.470 0.005 0.000 0.278 178 S C 0.238 174.844 174.600 0.010 0.000 1.242 178 S CA -0.502 57.728 58.200 0.050 0.000 1.051 178 S CB 0.663 63.919 63.200 0.093 0.000 0.986 178 S HN 0.585 nan 8.310 nan 0.000 0.502 179 c N 1.492 120.098 118.600 0.011 0.000 3.082 179 c HA 0.612 5.185 4.570 0.005 0.000 0.384 179 c C 0.363 174.471 174.090 0.031 0.000 1.832 179 c CA -1.183 55.148 56.329 0.003 0.000 1.605 179 c CB 0.426 42.922 42.510 -0.023 0.000 2.303 179 c HN 0.981 nan 8.230 nan 0.000 0.473 180 K N 0.470 120.888 120.400 0.030 0.000 2.511 180 K HA 0.290 4.613 4.320 0.005 0.000 0.280 180 K C 1.179 177.838 176.600 0.098 0.000 1.008 180 K CA 1.586 57.905 56.287 0.053 0.000 1.050 180 K CB -0.316 32.208 32.500 0.040 0.000 0.889 180 K HN 1.319 nan 8.250 nan 0.000 0.484 181 G N 3.832 112.712 108.800 0.132 0.000 2.176 181 G HA2 -0.221 3.742 3.960 0.005 0.000 0.253 181 G HA3 -0.221 3.742 3.960 0.005 0.000 0.253 181 G C 0.417 175.503 174.900 0.311 0.000 0.979 181 G CA 0.399 45.635 45.100 0.226 0.000 0.641 181 G HN 0.786 nan 8.290 nan 0.000 0.530 182 D N 0.628 121.145 120.400 0.195 0.000 2.354 182 D HA 0.180 4.823 4.640 0.005 0.000 0.209 182 D C 1.414 177.804 176.300 0.151 0.000 1.015 182 D CA 0.615 54.723 54.000 0.180 0.000 0.867 182 D CB 0.146 41.013 40.800 0.111 0.000 0.933 182 D HN 0.360 nan 8.370 nan 0.000 0.520 183 S N -0.477 115.303 115.700 0.133 0.000 2.554 183 S HA 0.234 4.707 4.470 0.005 0.000 0.290 183 S C 1.596 176.230 174.600 0.058 0.000 1.309 183 S CA 0.939 59.209 58.200 0.117 0.000 1.047 183 S CB 0.803 64.151 63.200 0.247 0.000 0.828 183 S HN 0.480 nan 8.310 nan 0.000 0.509 184 G N 1.746 110.549 108.800 0.005 0.000 2.245 184 G HA2 -0.226 3.737 3.960 0.005 0.000 0.264 184 G HA3 -0.226 3.737 3.960 0.005 0.000 0.264 184 G C 0.470 175.420 174.900 0.085 0.000 0.985 184 G CA 0.166 45.267 45.100 0.002 0.000 0.625 184 G HN 1.168 nan 8.290 nan 0.000 0.536 185 G N 0.769 109.646 108.800 0.129 0.000 2.636 185 G HA2 0.538 4.501 3.960 0.005 0.000 0.246 185 G HA3 0.538 4.501 3.960 0.005 0.000 0.246 185 G C -2.059 172.949 174.900 0.180 0.000 1.216 185 G CA -0.107 45.095 45.100 0.171 0.000 0.854 185 G HN 0.371 nan 8.290 nan 0.000 0.572 186 P HA 0.306 nan 4.420 nan 0.000 0.294 186 P C -0.932 176.459 177.300 0.152 0.000 1.294 186 P CA -0.709 62.496 63.100 0.174 0.000 0.827 186 P CB 1.902 33.735 31.700 0.221 0.000 0.992 187 L N 5.061 126.342 121.223 0.096 0.000 2.265 187 L HA 0.414 4.757 4.340 0.005 0.000 0.289 187 L C -1.012 175.838 176.870 -0.034 0.000 1.033 187 L CA -0.498 54.321 54.840 -0.035 0.000 0.814 187 L CB 1.105 42.994 42.059 -0.283 0.000 1.203 187 L HN 0.073 nan 8.230 nan 0.000 0.423 188 V N 4.557 124.458 119.914 -0.022 0.000 2.448 188 V HA 0.444 4.567 4.120 0.005 0.000 0.295 188 V C -0.589 175.489 176.094 -0.027 0.000 1.025 188 V CA -0.503 61.779 62.300 -0.031 0.000 0.859 188 V CB 1.431 33.237 31.823 -0.028 0.000 0.988 188 V HN 0.876 nan 8.190 nan 0.000 0.431 189 c N 3.277 121.860 118.600 -0.029 0.000 2.322 189 c HA 0.707 5.280 4.570 0.005 0.000 0.324 189 c C 1.157 175.238 174.090 -0.015 0.000 1.249 189 c CA -0.393 55.923 56.329 -0.021 0.000 1.453 189 c CB 0.311 42.807 42.510 -0.024 0.000 2.145 189 c HN 1.323 nan 8.230 nan 0.000 0.466 190 G N 2.410 111.205 108.800 -0.008 0.000 2.366 190 G HA2 0.182 4.145 3.960 0.005 0.000 0.299 190 G HA3 0.182 4.145 3.960 0.005 0.000 0.299 190 G C 1.136 176.031 174.900 -0.009 0.000 1.020 190 G CA 0.913 46.010 45.100 -0.005 0.000 1.026 190 G HN 2.468 nan 8.290 nan 0.000 0.512 191 G N -3.280 105.513 108.800 -0.010 0.000 2.184 191 G HA2 -0.069 3.894 3.960 0.005 0.000 0.264 191 G HA3 -0.069 3.894 3.960 0.005 0.000 0.264 191 G C 0.437 175.304 174.900 -0.055 0.000 0.975 191 G CA 0.722 45.809 45.100 -0.021 0.000 0.642 191 G HN 1.734 nan 8.290 nan 0.000 0.536 192 V N 1.330 121.216 119.914 -0.046 0.000 2.513 192 V HA 0.671 4.794 4.120 0.005 0.000 0.299 192 V C 0.539 176.613 176.094 -0.034 0.000 1.035 192 V CA -0.821 61.456 62.300 -0.038 0.000 0.889 192 V CB 1.776 33.589 31.823 -0.017 0.000 0.988 192 V HN 0.487 nan 8.190 nan 0.000 0.440 193 L N 4.179 125.394 121.223 -0.013 0.000 2.418 193 L HA 0.304 4.647 4.340 0.005 0.000 0.274 193 L C 0.998 177.921 176.870 0.088 0.000 1.135 193 L CA 1.090 55.940 54.840 0.016 0.000 0.870 193 L CB 0.282 42.368 42.059 0.046 0.000 1.154 193 L HN 0.709 nan 8.230 nan 0.000 0.462 194 E N 3.528 123.762 120.200 0.056 0.000 2.354 194 E HA 0.300 4.653 4.350 0.005 0.000 0.203 194 E C 0.401 177.056 176.600 0.090 0.000 0.841 194 E CA 0.612 57.057 56.400 0.075 0.000 1.046 194 E CB 0.617 30.335 29.700 0.029 0.000 1.040 194 E HN 0.718 nan 8.360 nan 0.000 0.504 195 G N 0.853 109.691 108.800 0.064 0.000 2.453 195 G HA2 0.520 4.483 3.960 0.005 0.000 0.323 195 G HA3 0.520 4.483 3.960 0.005 0.000 0.323 195 G C -0.967 174.031 174.900 0.164 0.000 1.198 195 G CA -0.367 44.806 45.100 0.122 0.000 0.959 195 G HN -0.080 nan 8.290 nan 0.000 0.482 196 V N 1.385 121.414 119.914 0.191 0.000 2.444 196 V HA 0.270 4.393 4.120 0.005 0.000 0.294 196 V C 0.292 176.489 176.094 0.171 0.000 1.022 196 V CA -0.775 61.619 62.300 0.156 0.000 0.850 196 V CB 1.618 33.474 31.823 0.055 0.000 0.992 196 V HN 0.613 nan 8.190 nan 0.000 0.426 197 V N 5.000 125.020 119.914 0.176 0.000 2.509 197 V HA 0.094 4.217 4.120 0.005 0.000 0.297 197 V C 1.256 177.327 176.094 -0.039 0.000 1.014 197 V CA 0.819 63.100 62.300 -0.032 0.000 1.127 197 V CB 0.596 32.433 31.823 0.023 0.000 0.925 197 V HN 1.129 nan 8.190 nan 0.000 0.480 198 T N 1.852 116.337 114.554 -0.115 0.000 3.133 198 T HA 0.201 4.554 4.350 0.005 0.000 0.329 198 T C 0.686 175.435 174.700 0.080 0.000 1.248 198 T CA 0.116 62.234 62.100 0.030 0.000 0.933 198 T CB 0.581 69.408 68.868 -0.068 0.000 1.943 198 T HN 0.858 nan 8.240 nan 0.000 0.572 199 S N 0.165 115.812 115.700 -0.089 0.000 3.065 199 S HA 0.562 5.035 4.470 0.005 0.000 0.311 199 S C 0.197 174.680 174.600 -0.195 0.000 1.204 199 S CA -0.436 57.547 58.200 -0.362 0.000 1.040 199 S CB -0.896 61.914 63.200 -0.650 0.000 1.436 199 S HN 1.308 nan 8.310 nan 0.000 0.532 200 G N 1.167 109.899 108.800 -0.114 0.000 2.752 200 G HA2 0.546 4.509 3.960 0.005 0.000 0.298 200 G HA3 0.546 4.509 3.960 0.005 0.000 0.298 200 G C -0.384 174.492 174.900 -0.040 0.000 1.434 200 G CA -0.196 44.855 45.100 -0.081 0.000 1.004 200 G HN 0.853 nan 8.290 nan 0.000 0.560 201 S N 0.338 116.028 115.700 -0.017 0.000 4.274 201 S HA 0.840 5.313 4.470 0.005 0.000 0.171 201 S C 1.179 175.780 174.600 0.002 0.000 1.154 201 S CA 1.075 59.267 58.200 -0.014 0.000 1.145 201 S CB 0.691 63.890 63.200 -0.002 0.000 1.986 201 S HN 2.567 nan 8.310 nan 0.000 0.795 202 A N -0.226 122.603 122.820 0.015 0.000 3.441 202 A HA -0.018 4.305 4.320 0.005 0.000 0.197 202 A C 0.507 178.137 177.584 0.076 0.000 0.732 202 A CA 0.373 52.430 52.037 0.034 0.000 2.245 202 A CB -1.692 17.323 19.000 0.026 0.000 0.510 202 A HN 1.668 nan 8.150 nan 0.000 0.589 203 V N 2.274 122.225 119.914 0.063 0.000 2.162 203 V HA 0.510 4.632 4.120 0.005 0.000 0.255 203 V C 0.101 176.248 176.094 0.087 0.000 1.304 203 V CA 0.190 62.542 62.300 0.087 0.000 1.198 203 V CB -0.249 31.602 31.823 0.047 0.000 1.333 203 V HN 1.205 nan 8.190 nan 0.000 0.493 204 c N 5.637 124.309 118.600 0.120 0.000 2.322 204 c HA 0.793 5.366 4.570 0.005 0.000 0.324 204 c C 1.419 175.581 174.090 0.120 0.000 1.284 204 c CA 0.574 56.930 56.329 0.046 0.000 1.606 204 c CB 0.073 42.546 42.510 -0.061 0.000 2.251 204 c HN 1.586 nan 8.230 nan 0.000 0.502 205 G N 5.153 114.001 108.800 0.080 0.000 2.176 205 G HA2 -0.227 3.736 3.960 0.005 0.000 0.232 205 G HA3 -0.227 3.736 3.960 0.005 0.000 0.232 205 G C -0.043 174.903 174.900 0.078 0.000 0.986 205 G CA 0.327 45.477 45.100 0.084 0.000 0.643 205 G HN 1.008 nan 8.290 nan 0.000 0.522 206 N N 1.105 119.844 118.700 0.066 0.000 2.427 206 N HA 0.292 5.035 4.740 0.005 0.000 0.269 206 N C 1.878 177.382 175.510 -0.010 0.000 1.235 206 N CA 0.334 53.399 53.050 0.024 0.000 0.934 206 N CB 0.378 38.871 38.487 0.011 0.000 1.121 206 N HN 0.654 nan 8.380 nan 0.000 0.480 207 R N 3.452 123.946 120.500 -0.010 0.000 2.120 207 R HA -0.170 4.173 4.340 0.005 0.000 0.234 207 R C 1.565 177.810 176.300 -0.091 0.000 1.123 207 R CA 1.507 57.586 56.100 -0.036 0.000 0.975 207 R CB -0.308 29.990 30.300 -0.004 0.000 0.866 207 R HN 0.567 nan 8.270 nan 0.000 0.446 208 K N 1.144 121.528 120.400 -0.028 0.000 2.515 208 K HA -0.052 4.271 4.320 0.005 0.000 0.196 208 K C -0.231 176.311 176.600 -0.097 0.000 1.038 208 K CA 0.961 57.273 56.287 0.042 0.000 0.967 208 K CB 0.239 32.783 32.500 0.073 0.000 0.780 208 K HN -0.040 nan 8.250 nan 0.000 0.483 209 K N 1.799 122.088 120.400 -0.185 0.000 2.626 209 K HA 0.354 4.677 4.320 0.005 0.000 0.223 209 K C -2.782 173.750 176.600 -0.113 0.000 0.992 209 K CA -2.659 53.477 56.287 -0.252 0.000 1.024 209 K CB 1.898 34.315 32.500 -0.138 0.000 1.225 209 K HN -0.057 nan 8.250 nan 0.000 0.498 210 P HA 0.086 nan 4.420 nan 0.000 0.272 210 P C -0.008 177.389 177.300 0.161 0.000 1.230 210 P CA -0.417 62.695 63.100 0.020 0.000 0.788 210 P CB 0.750 32.448 31.700 -0.004 0.000 0.949 211 G N 1.525 110.401 108.800 0.127 0.000 2.406 211 G HA2 0.416 4.379 3.960 0.005 0.000 0.251 211 G HA3 0.416 4.379 3.960 0.005 0.000 0.251 211 G C -0.463 174.427 174.900 -0.017 0.000 1.271 211 G CA -0.416 44.708 45.100 0.040 0.000 0.859 211 G HN 0.372 nan 8.290 nan 0.000 0.540 212 I N 1.443 121.832 120.570 -0.301 0.000 2.377 212 I HA 0.348 4.521 4.170 0.005 0.000 0.293 212 I C -0.986 174.864 176.117 -0.446 0.000 0.987 212 I CA -0.691 60.464 61.300 -0.240 0.000 1.185 212 I CB 1.508 39.337 38.000 -0.285 0.000 1.341 212 I HN 0.351 nan 8.210 nan 0.000 0.455 213 Y N 2.674 122.966 120.300 -0.014 0.000 2.406 213 Y HA 0.351 4.905 4.550 0.008 0.000 0.340 213 Y C 0.300 176.208 175.900 0.013 0.000 0.975 213 Y CA -1.058 57.047 58.100 0.007 0.000 1.056 213 Y CB 1.902 40.376 38.460 0.023 0.000 1.210 213 Y HN 0.403 nan 8.280 nan 0.000 0.448 214 T N 4.119 118.751 114.554 0.131 0.000 2.870 214 T HA 0.227 4.580 4.350 0.005 0.000 0.300 214 T C 0.267 175.069 174.700 0.169 0.000 0.989 214 T CA -0.585 61.576 62.100 0.102 0.000 1.139 214 T CB 0.056 68.911 68.868 -0.021 0.000 0.920 214 T HN 0.353 nan 8.240 nan 0.000 0.537 215 R N 2.675 123.305 120.500 0.218 0.000 2.296 215 R HA 0.139 4.482 4.340 0.005 0.000 0.323 215 R C 1.741 178.224 176.300 0.305 0.000 1.067 215 R CA -0.260 55.969 56.100 0.215 0.000 0.946 215 R CB 0.620 31.018 30.300 0.164 0.000 0.991 215 R HN 0.632 nan 8.270 nan 0.000 0.448 216 V N 1.279 121.346 119.914 0.255 0.000 2.490 216 V HA -0.176 3.947 4.120 0.005 0.000 0.250 216 V C 1.976 178.305 176.094 0.391 0.000 1.061 216 V CA 1.912 64.388 62.300 0.294 0.000 1.064 216 V CB -0.581 31.375 31.823 0.221 0.000 0.670 216 V HN 0.775 nan 8.190 nan 0.000 0.461 217 A N 0.057 123.064 122.820 0.312 0.000 1.972 217 A HA -0.149 4.174 4.320 0.005 0.000 0.219 217 A C 2.444 180.135 177.584 0.178 0.000 1.169 217 A CA 2.105 54.294 52.037 0.253 0.000 0.635 217 A CB -0.957 18.133 19.000 0.149 0.000 0.810 217 A HN 0.562 nan 8.150 nan 0.000 0.446 218 S N -1.986 113.784 115.700 0.117 0.000 2.474 218 S HA -0.051 4.422 4.470 0.005 0.000 0.235 218 S C 0.504 174.927 174.600 -0.294 0.000 0.997 218 S CA 0.842 58.962 58.200 -0.133 0.000 0.949 218 S CB -0.320 62.710 63.200 -0.284 0.000 0.766 218 S HN 0.704 nan 8.310 nan 0.000 0.517 219 Y N -0.329 120.089 120.300 0.197 0.000 2.716 219 Y HA 0.522 5.074 4.550 0.003 0.000 0.260 219 Y C 1.496 177.592 175.900 0.326 0.000 1.141 219 Y CA -0.378 57.880 58.100 0.262 0.000 1.168 219 Y CB -0.429 38.187 38.460 0.261 0.000 1.189 219 Y HN 0.167 nan 8.280 nan 0.000 0.549 220 A N 0.877 123.956 122.820 0.431 0.000 1.865 220 A HA -0.202 4.121 4.320 0.005 0.000 0.217 220 A C 2.456 180.259 177.584 0.365 0.000 1.191 220 A CA 2.228 54.583 52.037 0.529 0.000 0.623 220 A CB -0.982 18.233 19.000 0.358 0.000 0.826 220 A HN 0.466 nan 8.150 nan 0.000 0.444 221 A N -1.549 121.418 122.820 0.244 0.000 1.892 221 A HA -0.232 4.091 4.320 0.005 0.000 0.218 221 A C 2.027 179.726 177.584 0.191 0.000 1.188 221 A CA 1.879 54.021 52.037 0.174 0.000 0.631 221 A CB -1.052 18.027 19.000 0.132 0.000 0.822 221 A HN 0.929 nan 8.150 nan 0.000 0.447 222 W N 0.617 121.969 121.300 0.087 0.000 2.355 222 W HA -0.147 4.521 4.660 0.015 0.000 0.309 222 W C 1.837 178.335 176.519 -0.034 0.000 1.206 222 W CA 1.905 59.265 57.345 0.025 0.000 1.284 222 W CB -0.349 29.160 29.460 0.081 0.000 1.145 222 W HN 0.312 nan 8.180 nan 0.000 0.502 223 I N 0.666 121.200 120.570 -0.060 0.000 2.163 223 I HA -0.343 3.830 4.170 0.005 0.000 0.243 223 I C 2.163 178.057 176.117 -0.371 0.000 1.085 223 I CA 1.888 62.928 61.300 -0.433 0.000 1.347 223 I CB -0.814 36.923 38.000 -0.439 0.000 1.044 223 I HN -0.076 nan 8.210 nan 0.000 0.408 224 D N 0.830 121.196 120.400 -0.056 0.000 2.104 224 D HA -0.162 4.481 4.640 0.005 0.000 0.194 224 D C 2.417 178.603 176.300 -0.189 0.000 0.994 224 D CA 2.018 55.987 54.000 -0.053 0.000 0.830 224 D CB -0.299 40.526 40.800 0.041 0.000 0.959 224 D HN 0.381 nan 8.370 nan 0.000 0.452 225 S N -0.055 115.523 115.700 -0.202 0.000 2.402 225 S HA -0.098 4.375 4.470 0.005 0.000 0.229 225 S C 2.255 176.667 174.600 -0.313 0.000 1.021 225 S CA 0.771 58.850 58.200 -0.201 0.000 0.974 225 S CB -0.610 62.512 63.200 -0.131 0.000 0.800 225 S HN 0.098 nan 8.310 nan 0.000 0.484 226 V N 1.415 120.999 119.914 -0.551 0.000 2.379 226 V HA -0.016 4.107 4.120 0.005 0.000 0.245 226 V C 2.332 178.006 176.094 -0.700 0.000 1.044 226 V CA 1.240 63.142 62.300 -0.664 0.000 1.036 226 V CB -0.781 30.423 31.823 -1.032 0.000 0.664 226 V HN 0.349 nan 8.190 nan 0.000 0.453 227 L N -0.065 120.704 121.223 -0.756 0.000 2.376 227 L HA 0.160 4.503 4.340 0.005 0.000 0.219 227 L C 1.423 178.136 176.870 -0.262 0.000 1.133 227 L CA 1.104 55.519 54.840 -0.709 0.000 0.816 227 L CB -0.994 40.699 42.059 -0.610 0.000 0.933 227 L HN 0.317 nan 8.230 nan 0.000 0.449 228 A N 0.000 122.706 122.820 -0.189 0.000 2.254 228 A HA 0.000 4.323 4.320 0.005 0.000 0.244 228 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 228 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 228 A HN 0.000 nan 8.150 nan 0.000 0.486