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 3gj7_1_C DATA FIRST_RESID 7 DATA SEQUENCE PQVQFKLVLV GDGGTGKTTF VKRHLTGESE KKYVATLGVE VHPLVFHTNR DATA SEQUENCE GPIKFNVWDT AGQEKFGGLR DGYYIQAQCA IIMFDVTSRV TYKNVPNWHR DATA SEQUENCE DLVRVCENIP IVLCGNKVDI KDRKVKAKSI VFHRKKNLQY YDISAKSNYN DATA SEQUENCE FEKPFLWLAR KLIGDPNLEF VAMPALAPPE VVMDPALAAQ YEHDLEVAQT DATA SEQUENCE TA 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.266 177.300 -0.056 0.000 1.155 7 P CA 0.000 63.075 63.100 -0.042 0.000 0.800 7 P CB 0.000 31.678 31.700 -0.036 0.000 0.726 8 Q N 1.699 121.458 119.800 -0.068 0.000 2.288 8 Q HA 0.384 5.019 4.340 0.492 0.000 0.258 8 Q C -0.360 175.553 176.000 -0.145 0.000 0.957 8 Q CA -0.548 55.203 55.803 -0.087 0.000 0.919 8 Q CB 1.054 29.745 28.738 -0.078 0.000 1.185 8 Q HN 0.287 nan 8.270 nan 0.000 0.408 9 V N 6.259 126.073 119.914 -0.167 0.000 2.421 9 V HA 0.006 4.421 4.120 0.492 0.000 0.271 9 V C 0.087 175.920 176.094 -0.435 0.000 1.031 9 V CA 0.357 62.481 62.300 -0.294 0.000 1.032 9 V CB 0.075 31.773 31.823 -0.208 0.000 1.009 9 V HN 0.780 nan 8.190 nan 0.000 0.477 10 Q N 4.353 123.791 119.800 -0.604 0.000 2.421 10 Q HA 0.765 5.400 4.340 0.492 0.000 0.280 10 Q C -1.871 173.638 176.000 -0.818 0.000 1.085 10 Q CA -0.880 54.575 55.803 -0.580 0.000 0.807 10 Q CB 2.564 31.155 28.738 -0.245 0.000 1.405 10 Q HN 0.394 nan 8.270 nan 0.000 0.419 11 F N 0.327 120.227 119.950 -0.083 0.000 2.547 11 F HA 0.412 5.227 4.527 0.480 0.000 0.316 11 F C -0.164 175.711 175.800 0.124 0.000 1.121 11 F CA -0.930 57.076 58.000 0.009 0.000 0.911 11 F CB 2.287 41.292 39.000 0.007 0.000 1.179 11 F HN 0.525 nan 8.300 nan 0.000 0.443 12 K N 3.933 124.490 120.400 0.263 0.000 2.383 12 K HA 0.454 5.069 4.320 0.492 0.000 0.286 12 K C -1.310 175.400 176.600 0.184 0.000 1.051 12 K CA -0.203 56.189 56.287 0.174 0.000 0.974 12 K CB 0.476 32.936 32.500 -0.067 0.000 0.968 12 K HN 0.806 nan 8.250 nan 0.000 0.475 13 L N 6.431 127.809 121.223 0.258 0.000 2.325 13 L HA 0.368 5.003 4.340 0.492 0.000 0.281 13 L C -0.832 176.118 176.870 0.133 0.000 1.004 13 L CA -1.005 53.973 54.840 0.230 0.000 0.823 13 L CB 1.539 43.815 42.059 0.361 0.000 1.236 13 L HN 0.533 nan 8.230 nan 0.000 0.415 14 V N 3.294 123.230 119.914 0.036 0.000 2.465 14 V HA 0.465 4.880 4.120 0.492 0.000 0.279 14 V C -0.483 175.710 176.094 0.166 0.000 1.045 14 V CA -0.679 61.650 62.300 0.048 0.000 0.938 14 V CB 1.418 33.213 31.823 -0.047 0.000 0.986 14 V HN 0.677 nan 8.190 nan 0.000 0.467 15 L N 7.772 129.137 121.223 0.238 0.000 2.295 15 L HA 0.767 5.402 4.340 0.492 0.000 0.281 15 L C -0.143 176.752 176.870 0.043 0.000 1.018 15 L CA -0.144 54.775 54.840 0.131 0.000 0.841 15 L CB 1.048 43.207 42.059 0.166 0.000 1.218 15 L HN 0.873 nan 8.230 nan 0.000 0.424 16 V N 2.144 121.995 119.914 -0.104 0.000 3.046 16 V HA 1.147 5.562 4.120 0.492 0.000 0.316 16 V C 0.053 175.727 176.094 -0.700 0.000 1.104 16 V CA 0.026 62.065 62.300 -0.434 0.000 1.006 16 V CB 1.276 32.891 31.823 -0.346 0.000 1.058 16 V HN 1.156 nan 8.190 nan 0.000 0.440 17 G N 0.654 108.616 108.800 -1.397 0.000 2.361 17 G HA2 0.300 4.555 3.960 0.492 0.000 0.305 17 G HA3 0.300 4.555 3.960 0.492 0.000 0.305 17 G C -1.717 172.774 174.900 -0.683 0.000 1.367 17 G CA -0.645 43.754 45.100 -1.169 0.000 0.951 17 G HN 0.908 nan 8.290 nan 0.000 0.615 18 D N -0.132 120.255 120.400 -0.023 0.000 2.378 18 D HA 0.458 5.393 4.640 0.492 0.000 0.238 18 D C 1.330 177.654 176.300 0.041 0.000 1.180 18 D CA 1.220 55.355 54.000 0.225 0.000 0.895 18 D CB 0.668 41.609 40.800 0.235 0.000 1.192 18 D HN 0.760 nan 8.370 nan 0.000 0.438 19 G N -0.810 108.014 108.800 0.039 0.000 2.491 19 G HA2 0.380 4.635 3.960 0.492 0.000 0.238 19 G HA3 0.380 4.635 3.960 0.492 0.000 0.238 19 G C 1.054 175.951 174.900 -0.005 0.000 1.277 19 G CA 0.024 45.111 45.100 -0.023 0.000 0.851 19 G HN 0.774 nan 8.290 nan 0.000 0.573 20 G N 0.542 109.339 108.800 -0.006 0.000 2.179 20 G HA2 -0.299 3.956 3.960 0.492 0.000 0.260 20 G HA3 -0.299 3.956 3.960 0.492 0.000 0.260 20 G C 1.363 176.271 174.900 0.013 0.000 0.977 20 G CA 1.368 46.474 45.100 0.009 0.000 0.641 20 G HN 1.737 nan 8.290 nan 0.000 0.533 21 T N -2.179 112.376 114.554 0.002 0.000 3.023 21 T HA 0.405 5.050 4.350 0.492 0.000 0.266 21 T C 2.243 176.927 174.700 -0.027 0.000 1.093 21 T CA 1.707 63.801 62.100 -0.010 0.000 1.129 21 T CB 0.232 69.087 68.868 -0.022 0.000 0.899 21 T HN 2.218 nan 8.240 nan 0.000 0.491 22 G N 1.266 110.063 108.800 -0.005 0.000 2.145 22 G HA2 -0.186 4.069 3.960 0.492 0.000 0.145 22 G HA3 -0.186 4.069 3.960 0.492 0.000 0.145 22 G C 0.659 175.600 174.900 0.068 0.000 1.017 22 G CA 0.128 45.247 45.100 0.032 0.000 0.682 22 G HN 0.490 nan 8.290 nan 0.000 0.504 23 K N -0.254 120.166 120.400 0.033 0.000 2.057 23 K HA -0.061 4.554 4.320 0.492 0.000 0.207 23 K C 2.506 179.191 176.600 0.142 0.000 1.049 23 K CA 1.830 58.160 56.287 0.072 0.000 0.931 23 K CB -0.263 32.237 32.500 0.001 0.000 0.714 23 K HN 0.308 nan 8.250 nan 0.000 0.440 24 T N 0.845 115.455 114.554 0.094 0.000 2.737 24 T HA -0.109 4.536 4.350 0.492 0.000 0.265 24 T C 1.982 176.736 174.700 0.091 0.000 1.038 24 T CA 1.749 63.898 62.100 0.080 0.000 1.144 24 T CB -0.371 68.542 68.868 0.074 0.000 0.866 24 T HN 0.266 nan 8.240 nan 0.000 0.434 25 T N 2.020 116.640 114.554 0.110 0.000 2.665 25 T HA -0.122 4.523 4.350 0.492 0.000 0.268 25 T C 1.541 176.346 174.700 0.175 0.000 1.035 25 T CA 1.324 63.495 62.100 0.118 0.000 1.151 25 T CB -0.578 68.359 68.868 0.114 0.000 0.862 25 T HN 0.329 nan 8.240 nan 0.000 0.438 26 F N 1.431 121.433 119.950 0.086 0.000 2.046 26 F HA -0.125 4.684 4.527 0.469 0.000 0.297 26 F C 2.472 178.427 175.800 0.258 0.000 1.123 26 F CA 1.044 59.149 58.000 0.175 0.000 1.199 26 F CB -0.910 38.159 39.000 0.114 0.000 0.972 26 F HN -0.041 nan 8.300 nan 0.000 0.474 27 V N 0.828 120.793 119.914 0.085 0.000 2.407 27 V HA -0.277 4.138 4.120 0.492 0.000 0.248 27 V C 2.249 178.261 176.094 -0.138 0.000 1.055 27 V CA 2.155 64.398 62.300 -0.094 0.000 1.049 27 V CB -0.516 31.164 31.823 -0.239 0.000 0.662 27 V HN 0.385 nan 8.190 nan 0.000 0.455 28 K N -0.668 119.678 120.400 -0.090 0.000 2.442 28 K HA -0.081 4.534 4.320 0.492 0.000 0.198 28 K C 2.099 178.674 176.600 -0.041 0.000 1.042 28 K CA 0.449 56.727 56.287 -0.016 0.000 0.958 28 K CB -0.105 32.414 32.500 0.032 0.000 0.766 28 K HN 0.340 nan 8.250 nan 0.000 0.474 29 R N 0.415 120.848 120.500 -0.111 0.000 2.127 29 R HA -0.096 4.539 4.340 0.492 0.000 0.238 29 R C 0.944 177.032 176.300 -0.353 0.000 1.134 29 R CA 0.946 56.879 56.100 -0.279 0.000 0.975 29 R CB -0.934 29.050 30.300 -0.525 0.000 0.865 29 R HN 0.296 nan 8.270 nan 0.000 0.447 30 H N 1.804 120.655 119.070 -0.365 0.000 3.015 30 H HA 0.048 4.904 4.556 0.499 0.000 0.268 30 H C 1.312 176.534 175.328 -0.176 0.000 1.113 30 H CA 0.074 55.935 56.048 -0.313 0.000 1.479 30 H CB 0.366 30.003 29.762 -0.208 0.000 1.493 30 H HN 0.034 nan 8.280 nan 0.000 0.486 31 L N 3.166 124.261 121.223 -0.213 0.000 2.017 31 L HA -0.192 4.442 4.340 0.492 0.000 0.208 31 L C 2.305 179.176 176.870 0.001 0.000 1.073 31 L CA 1.547 56.328 54.840 -0.098 0.000 0.745 31 L CB -0.454 41.516 42.059 -0.149 0.000 0.894 31 L HN 0.510 nan 8.230 nan 0.000 0.432 32 T N -0.474 114.096 114.554 0.027 0.000 2.821 32 T HA -0.093 4.552 4.350 0.492 0.000 0.267 32 T C 1.835 176.602 174.700 0.111 0.000 1.046 32 T CA 1.197 63.338 62.100 0.068 0.000 1.139 32 T CB -0.484 68.418 68.868 0.057 0.000 0.871 32 T HN 0.556 nan 8.240 nan 0.000 0.454 33 G N 1.196 110.145 108.800 0.249 0.000 2.432 33 G HA2 -0.231 4.024 3.960 0.492 0.000 0.219 33 G HA3 -0.231 4.024 3.960 0.492 0.000 0.219 33 G C 1.481 176.465 174.900 0.140 0.000 1.135 33 G CA 1.214 46.367 45.100 0.089 0.000 0.767 33 G HN 0.530 nan 8.290 nan 0.000 0.550 34 E N 1.490 121.796 120.200 0.177 0.000 2.076 34 E HA -0.103 4.542 4.350 0.492 0.000 0.190 34 E C 2.661 179.264 176.600 0.005 0.000 0.979 34 E CA 1.592 58.073 56.400 0.134 0.000 0.807 34 E CB -0.409 29.368 29.700 0.129 0.000 0.761 34 E HN 0.401 nan 8.360 nan 0.000 0.454 35 S N -0.252 115.452 115.700 0.005 0.000 2.423 35 S HA -0.071 4.694 4.470 0.492 0.000 0.231 35 S C 1.365 175.942 174.600 -0.039 0.000 1.014 35 S CA 0.992 59.180 58.200 -0.020 0.000 0.965 35 S CB -0.232 62.958 63.200 -0.017 0.000 0.785 35 S HN 0.353 nan 8.310 nan 0.000 0.495 36 E N 1.396 121.569 120.200 -0.045 0.000 2.501 36 E HA 0.122 4.767 4.350 0.492 0.000 0.200 36 E C -0.087 176.451 176.600 -0.104 0.000 1.016 36 E CA -0.338 56.026 56.400 -0.059 0.000 0.921 36 E CB 0.332 30.007 29.700 -0.041 0.000 1.034 36 E HN 0.718 nan 8.360 nan 0.000 0.468 37 K N 1.547 121.845 120.400 -0.170 0.000 2.355 37 K HA 0.155 4.770 4.320 0.492 0.000 0.270 37 K C -0.207 176.280 176.600 -0.189 0.000 1.003 37 K CA 0.049 56.157 56.287 -0.298 0.000 0.957 37 K CB 0.837 32.970 32.500 -0.612 0.000 0.939 37 K HN -0.245 nan 8.250 nan 0.000 0.482 38 K N 2.495 122.782 120.400 -0.188 0.000 2.244 38 K HA 0.134 4.749 4.320 0.492 0.000 0.260 38 K C -1.326 175.217 176.600 -0.095 0.000 0.951 38 K CA -0.907 55.307 56.287 -0.123 0.000 0.826 38 K CB 1.158 33.575 32.500 -0.140 0.000 1.108 38 K HN 0.505 nan 8.250 nan 0.000 0.433 39 Y N 2.398 122.610 120.300 -0.148 0.000 2.327 39 Y HA 0.172 5.017 4.550 0.492 0.000 0.336 39 Y C -0.545 175.280 175.900 -0.124 0.000 1.035 39 Y CA -0.617 57.407 58.100 -0.127 0.000 1.165 39 Y CB 0.878 39.290 38.460 -0.081 0.000 1.181 39 Y HN 0.216 nan 8.280 nan 0.000 0.494 40 V N 8.298 127.753 119.914 -0.766 0.000 2.277 40 V HA 0.323 4.738 4.120 0.492 0.000 0.269 40 V C 0.883 176.460 176.094 -0.861 0.000 1.036 40 V CA 0.195 62.113 62.300 -0.637 0.000 0.821 40 V CB 0.073 31.603 31.823 -0.489 0.000 1.052 40 V HN 1.051 nan 8.190 nan 0.000 0.462 41 A N 4.024 126.440 122.820 -0.673 0.000 1.930 41 A HA -0.111 4.504 4.320 0.492 0.000 0.217 41 A C 2.325 179.807 177.584 -0.171 0.000 1.175 41 A CA 2.090 53.879 52.037 -0.412 0.000 0.627 41 A CB -0.520 18.471 19.000 -0.015 0.000 0.815 41 A HN 0.832 nan 8.150 nan 0.000 0.443 42 T N -1.551 112.929 114.554 -0.124 0.000 2.803 42 T HA -0.069 4.576 4.350 0.492 0.000 0.269 42 T C 1.484 176.177 174.700 -0.012 0.000 1.052 42 T CA 1.628 63.706 62.100 -0.037 0.000 1.136 42 T CB -0.337 68.523 68.868 -0.012 0.000 0.864 42 T HN 0.307 nan 8.240 nan 0.000 0.467 43 L N 0.176 121.372 121.223 -0.046 0.000 2.664 43 L HA 0.427 5.062 4.340 0.492 0.000 0.233 43 L C 1.513 178.406 176.870 0.037 0.000 1.113 43 L CA 0.051 54.916 54.840 0.041 0.000 0.896 43 L CB -0.167 41.966 42.059 0.124 0.000 1.163 43 L HN 0.515 nan 8.230 nan 0.000 0.497 44 G N 1.726 110.492 108.800 -0.057 0.000 2.367 44 G HA2 -0.197 4.058 3.960 0.492 0.000 0.295 44 G HA3 -0.197 4.058 3.960 0.492 0.000 0.295 44 G C -0.471 174.471 174.900 0.070 0.000 1.019 44 G CA 0.169 45.293 45.100 0.040 0.000 1.224 44 G HN 0.106 nan 8.290 nan 0.000 0.510 45 V N 0.390 120.252 119.914 -0.087 0.000 2.971 45 V HA 0.559 4.974 4.120 0.492 0.000 0.309 45 V C -0.100 175.949 176.094 -0.076 0.000 1.130 45 V CA -0.986 61.305 62.300 -0.015 0.000 0.964 45 V CB 2.282 34.054 31.823 -0.085 0.000 1.029 45 V HN 0.493 nan 8.190 nan 0.000 0.427 46 E N 2.142 122.376 120.200 0.058 0.000 2.158 46 E HA 0.559 5.204 4.350 0.492 0.000 0.271 46 E C -1.355 175.208 176.600 -0.061 0.000 0.911 46 E CA -0.556 55.858 56.400 0.023 0.000 0.767 46 E CB 2.430 32.219 29.700 0.148 0.000 1.120 46 E HN 0.410 nan 8.360 nan 0.000 0.405 47 V N 3.707 123.461 119.914 -0.266 0.000 2.370 47 V HA 0.178 4.593 4.120 0.492 0.000 0.279 47 V C -0.721 175.293 176.094 -0.133 0.000 1.029 47 V CA -0.669 61.470 62.300 -0.267 0.000 0.870 47 V CB 0.674 32.188 31.823 -0.514 0.000 0.984 47 V HN 0.643 nan 8.190 nan 0.000 0.451 48 H N 5.856 124.915 119.070 -0.020 0.000 2.581 48 H HA 0.407 5.248 4.556 0.474 0.000 0.308 48 H C -2.555 172.768 175.328 -0.008 0.000 1.040 48 H CA -2.135 53.909 56.048 -0.005 0.000 1.231 48 H CB 1.383 31.160 29.762 0.024 0.000 1.396 48 H HN 0.424 nan 8.280 nan 0.000 0.467 49 P HA 0.085 nan 4.420 nan 0.000 0.284 49 P C -0.628 176.596 177.300 -0.126 0.000 1.343 49 P CA -0.163 62.935 63.100 -0.004 0.000 0.826 49 P CB 0.492 32.175 31.700 -0.029 0.000 0.956 50 L N 4.317 125.435 121.223 -0.175 0.000 2.264 50 L HA 0.375 5.010 4.340 0.492 0.000 0.287 50 L C 0.224 176.873 176.870 -0.368 0.000 1.039 50 L CA -1.097 53.356 54.840 -0.646 0.000 0.829 50 L CB 1.373 43.030 42.059 -0.669 0.000 1.211 50 L HN 0.036 nan 8.230 nan 0.000 0.427 51 V N 3.704 123.386 119.914 -0.385 0.000 2.583 51 V HA 0.329 4.744 4.120 0.492 0.000 0.287 51 V C -0.182 175.599 176.094 -0.523 0.000 1.051 51 V CA 0.047 62.172 62.300 -0.293 0.000 1.010 51 V CB 1.155 32.815 31.823 -0.273 0.000 0.988 51 V HN 0.351 nan 8.190 nan 0.000 0.478 52 F N 2.714 122.461 119.950 -0.339 0.000 2.520 52 F HA 0.506 5.322 4.527 0.482 0.000 0.322 52 F C 0.341 175.835 175.800 -0.509 0.000 1.103 52 F CA -0.703 56.995 58.000 -0.503 0.000 0.926 52 F CB 1.501 40.023 39.000 -0.798 0.000 1.154 52 F HN 0.441 nan 8.300 nan 0.000 0.453 53 H N 1.481 120.525 119.070 -0.044 0.000 2.594 53 H HA 0.342 5.195 4.556 0.495 0.000 0.304 53 H C 0.190 175.601 175.328 0.139 0.000 1.068 53 H CA -0.170 55.901 56.048 0.039 0.000 1.308 53 H CB 1.436 31.208 29.762 0.017 0.000 1.409 53 H HN 0.694 nan 8.280 nan 0.000 0.460 54 T N -0.390 114.328 114.554 0.273 0.000 2.938 54 T HA 0.059 4.704 4.350 0.492 0.000 0.285 54 T C 1.361 176.193 174.700 0.219 0.000 1.028 54 T CA -0.991 61.304 62.100 0.326 0.000 1.005 54 T CB 1.182 70.256 68.868 0.342 0.000 1.157 54 T HN 0.573 nan 8.240 nan 0.000 0.550 55 N N 0.383 119.194 118.700 0.185 0.000 2.550 55 N HA -0.074 4.961 4.740 0.492 0.000 0.186 55 N C 1.000 176.571 175.510 0.101 0.000 1.110 55 N CA 0.258 53.383 53.050 0.124 0.000 0.912 55 N CB -0.250 38.296 38.487 0.098 0.000 0.968 55 N HN 0.539 nan 8.380 nan 0.000 0.448 56 R N 0.124 120.691 120.500 0.111 0.000 2.393 56 R HA 0.294 4.929 4.340 0.492 0.000 0.244 56 R C 0.705 177.058 176.300 0.087 0.000 0.920 56 R CA 0.492 56.644 56.100 0.087 0.000 1.076 56 R CB 0.282 30.632 30.300 0.082 0.000 1.119 56 R HN 0.365 nan 8.270 nan 0.000 0.524 57 G N 1.872 110.738 108.800 0.110 0.000 2.483 57 G HA2 -0.178 4.077 3.960 0.492 0.000 0.521 57 G HA3 -0.178 4.077 3.960 0.492 0.000 0.521 57 G C -3.038 171.934 174.900 0.119 0.000 1.278 57 G CA -1.201 43.964 45.100 0.110 0.000 0.965 57 G HN -0.054 nan 8.290 nan 0.000 0.504 58 P HA 0.562 nan 4.420 nan 0.000 0.275 58 P C -0.006 177.281 177.300 -0.021 0.000 1.227 58 P CA -0.162 62.937 63.100 -0.001 0.000 0.781 58 P CB 0.797 32.486 31.700 -0.018 0.000 0.906 59 I N -1.337 119.213 120.570 -0.034 0.000 2.582 59 I HA 0.601 5.066 4.170 0.492 0.000 0.292 59 I C -0.929 175.138 176.117 -0.083 0.000 1.066 59 I CA -1.247 60.021 61.300 -0.053 0.000 1.053 59 I CB 2.863 40.881 38.000 0.030 0.000 1.241 59 I HN 0.112 nan 8.210 nan 0.000 0.421 60 K N 5.434 125.736 120.400 -0.165 0.000 2.307 60 K HA 0.506 5.121 4.320 0.492 0.000 0.263 60 K C -1.876 174.661 176.600 -0.106 0.000 0.973 60 K CA -0.554 55.674 56.287 -0.098 0.000 0.846 60 K CB 1.189 33.630 32.500 -0.099 0.000 1.100 60 K HN 0.587 nan 8.250 nan 0.000 0.438 61 F N 3.369 123.459 119.950 0.234 0.000 2.371 61 F HA 0.263 5.079 4.527 0.481 0.000 0.363 61 F C 0.323 176.256 175.800 0.223 0.000 1.122 61 F CA -0.837 57.346 58.000 0.305 0.000 1.129 61 F CB 0.897 40.147 39.000 0.416 0.000 1.173 61 F HN 0.387 nan 8.300 nan 0.000 0.489 62 N N 3.699 122.628 118.700 0.382 0.000 2.482 62 N HA 0.144 5.179 4.740 0.492 0.000 0.242 62 N C -0.653 175.146 175.510 0.482 0.000 1.100 62 N CA -0.057 53.198 53.050 0.341 0.000 0.946 62 N CB 1.183 39.847 38.487 0.295 0.000 1.227 62 N HN 0.191 nan 8.380 nan 0.000 0.508 63 V N 2.688 122.858 119.914 0.426 0.000 2.432 63 V HA 0.155 4.570 4.120 0.492 0.000 0.271 63 V C -0.161 176.212 176.094 0.464 0.000 1.046 63 V CA -0.728 61.840 62.300 0.446 0.000 0.945 63 V CB 0.232 32.270 31.823 0.359 0.000 0.992 63 V HN 0.489 nan 8.190 nan 0.000 0.471 64 W N 3.450 124.821 121.300 0.118 0.000 2.416 64 W HA 0.425 5.166 4.660 0.134 0.000 0.318 64 W C 0.160 176.816 176.519 0.229 0.000 1.150 64 W CA -0.768 56.632 57.345 0.092 0.000 1.392 64 W CB 0.407 29.742 29.460 -0.209 0.000 1.311 64 W HN 0.526 nan 8.180 nan 0.000 0.436 65 D N 2.165 122.788 120.400 0.372 0.000 2.193 65 D HA 0.266 5.201 4.640 0.492 0.000 0.244 65 D C 0.494 176.962 176.300 0.280 0.000 1.064 65 D CA -0.219 53.960 54.000 0.299 0.000 0.845 65 D CB 1.204 42.130 40.800 0.211 0.000 1.148 65 D HN 0.235 nan 8.370 nan 0.000 0.464 66 T N 0.387 115.062 114.554 0.201 0.000 2.748 66 T HA 0.390 5.035 4.350 0.492 0.000 0.304 66 T C 0.785 175.565 174.700 0.134 0.000 1.041 66 T CA -0.422 61.751 62.100 0.122 0.000 1.033 66 T CB 1.191 70.051 68.868 -0.014 0.000 0.995 66 T HN 0.334 nan 8.240 nan 0.000 0.536 67 A N -0.279 122.623 122.820 0.136 0.000 2.842 67 A HA 0.654 5.269 4.320 0.492 0.000 0.298 67 A C 1.624 179.284 177.584 0.128 0.000 1.293 67 A CA 0.037 52.161 52.037 0.144 0.000 0.959 67 A CB -1.239 17.873 19.000 0.187 0.000 1.119 67 A HN 2.109 nan 8.150 nan 0.000 0.564 68 G N -0.771 108.084 108.800 0.091 0.000 2.175 68 G HA2 -0.326 3.929 3.960 0.492 0.000 0.244 68 G HA3 -0.326 3.929 3.960 0.492 0.000 0.244 68 G C 0.778 175.722 174.900 0.073 0.000 0.982 68 G CA 0.552 45.692 45.100 0.067 0.000 0.641 68 G HN 0.523 nan 8.290 nan 0.000 0.527 69 Q N 0.770 120.652 119.800 0.138 0.000 2.364 69 Q HA 0.025 4.659 4.340 0.492 0.000 0.209 69 Q C 2.344 178.422 176.000 0.129 0.000 0.977 69 Q CA 1.554 57.494 55.803 0.229 0.000 0.885 69 Q CB -0.155 28.693 28.738 0.183 0.000 0.941 69 Q HN 0.823 nan 8.270 nan 0.000 0.464 70 E N 1.510 121.738 120.200 0.047 0.000 2.333 70 E HA -0.223 4.422 4.350 0.492 0.000 0.198 70 E C 0.904 177.510 176.600 0.010 0.000 1.007 70 E CA 1.024 57.499 56.400 0.124 0.000 0.845 70 E CB -0.101 29.689 29.700 0.150 0.000 0.766 70 E HN 0.386 nan 8.360 nan 0.000 0.507 71 K N -0.251 119.977 120.400 -0.287 0.000 2.362 71 K HA -0.017 4.598 4.320 0.492 0.000 0.200 71 K C 0.930 177.165 176.600 -0.608 0.000 1.046 71 K CA 1.120 57.062 56.287 -0.576 0.000 0.952 71 K CB -0.094 31.789 32.500 -1.029 0.000 0.753 71 K HN 0.151 nan 8.250 nan 0.000 0.466 72 F N -0.585 119.403 119.950 0.064 0.000 2.706 72 F HA 0.340 5.160 4.527 0.490 0.000 0.313 72 F C 0.908 176.726 175.800 0.030 0.000 1.096 72 F CA -0.404 57.621 58.000 0.041 0.000 1.219 72 F CB 1.291 40.314 39.000 0.038 0.000 1.051 72 F HN -0.017 nan 8.300 nan 0.000 0.568 73 G N -0.626 108.253 108.800 0.132 0.000 2.327 73 G HA2 0.384 4.639 3.960 0.492 0.000 0.291 73 G HA3 0.384 4.639 3.960 0.492 0.000 0.291 73 G C -0.574 174.354 174.900 0.047 0.000 1.290 73 G CA -0.412 44.729 45.100 0.069 0.000 0.857 73 G HN 0.246 nan 8.290 nan 0.000 0.520 74 G N -1.095 107.708 108.800 0.004 0.000 2.594 74 G HA2 0.521 4.776 3.960 0.492 0.000 0.243 74 G HA3 0.521 4.776 3.960 0.492 0.000 0.243 74 G C 0.289 175.275 174.900 0.142 0.000 1.229 74 G CA -0.418 44.702 45.100 0.034 0.000 0.843 74 G HN 0.687 nan 8.290 nan 0.000 0.578 75 L N 0.445 121.807 121.223 0.231 0.000 2.418 75 L HA 0.359 4.994 4.340 0.492 0.000 0.265 75 L C 1.245 178.248 176.870 0.222 0.000 1.143 75 L CA -0.638 54.278 54.840 0.127 0.000 0.809 75 L CB 0.830 42.777 42.059 -0.187 0.000 1.124 75 L HN 0.489 nan 8.230 nan 0.000 0.456 76 R N 0.708 121.310 120.500 0.169 0.000 2.738 76 R HA -0.009 4.626 4.340 0.492 0.000 0.268 76 R C 0.509 176.976 176.300 0.279 0.000 1.062 76 R CA -0.628 55.592 56.100 0.199 0.000 1.158 76 R CB 0.498 30.891 30.300 0.156 0.000 1.046 76 R HN 0.570 nan 8.270 nan 0.000 0.493 77 D N 1.409 121.955 120.400 0.243 0.000 2.123 77 D HA -0.136 4.799 4.640 0.492 0.000 0.196 77 D C 1.851 178.281 176.300 0.218 0.000 0.992 77 D CA 1.776 55.928 54.000 0.254 0.000 0.833 77 D CB -0.459 40.432 40.800 0.152 0.000 0.954 77 D HN 0.837 nan 8.370 nan 0.000 0.455 78 G N -0.382 108.523 108.800 0.174 0.000 2.485 78 G HA2 -0.327 3.928 3.960 0.492 0.000 0.221 78 G HA3 -0.327 3.928 3.960 0.492 0.000 0.221 78 G C 1.562 176.544 174.900 0.137 0.000 1.115 78 G CA 0.794 45.982 45.100 0.147 0.000 0.751 78 G HN 0.350 nan 8.290 nan 0.000 0.567 79 Y N 0.153 120.481 120.300 0.048 0.000 2.200 79 Y HA -0.102 4.638 4.550 0.318 0.000 0.290 79 Y C 2.350 178.058 175.900 -0.320 0.000 1.137 79 Y CA 1.467 59.538 58.100 -0.049 0.000 1.163 79 Y CB -0.061 38.301 38.460 -0.163 0.000 0.988 79 Y HN 0.241 nan 8.280 nan 0.000 0.518 80 Y N -0.446 119.845 120.300 -0.015 0.000 2.475 80 Y HA 0.054 4.961 4.550 0.595 0.000 0.289 80 Y C 0.853 176.603 175.900 -0.251 0.000 1.121 80 Y CA -0.157 57.869 58.100 -0.123 0.000 1.257 80 Y CB -0.334 38.166 38.460 0.066 0.000 1.026 80 Y HN -0.016 nan 8.280 nan 0.000 0.555 81 I N 1.959 122.481 120.570 -0.079 0.000 2.752 81 I HA -0.151 4.314 4.170 0.492 0.000 0.289 81 I C 0.534 176.550 176.117 -0.169 0.000 1.197 81 I CA 0.184 61.439 61.300 -0.075 0.000 1.432 81 I CB 0.187 38.172 38.000 -0.024 0.000 1.359 81 I HN 0.378 nan 8.210 nan 0.000 0.571 82 Q N 3.057 122.802 119.800 -0.093 0.000 2.460 82 Q HA -0.218 4.417 4.340 0.492 0.000 0.248 82 Q C 0.103 176.033 176.000 -0.117 0.000 0.847 82 Q CA 1.019 56.772 55.803 -0.083 0.000 1.214 82 Q CB -2.307 26.389 28.738 -0.071 0.000 1.523 82 Q HN 0.844 nan 8.270 nan 0.000 0.602 83 A N 0.516 123.247 122.820 -0.148 0.000 2.462 83 A HA 0.225 4.839 4.320 0.492 0.000 0.243 83 A C 1.110 178.687 177.584 -0.013 0.000 1.076 83 A CA 0.495 52.453 52.037 -0.132 0.000 0.773 83 A CB 0.304 19.237 19.000 -0.112 0.000 1.010 83 A HN 0.347 nan 8.150 nan 0.000 0.493 84 Q N -0.230 119.600 119.800 0.049 0.000 2.317 84 Q HA 0.232 4.867 4.340 0.492 0.000 0.220 84 Q C -0.041 176.003 176.000 0.073 0.000 0.873 84 Q CA 0.628 56.489 55.803 0.096 0.000 0.936 84 Q CB 0.555 29.426 28.738 0.222 0.000 1.105 84 Q HN 0.991 nan 8.270 nan 0.000 0.520 85 C N -3.250 116.103 119.300 0.088 0.000 3.259 85 C HA 0.950 5.705 4.460 0.492 0.000 0.344 85 C C -1.360 173.683 174.990 0.088 0.000 1.401 85 C CA -1.094 57.976 59.018 0.087 0.000 1.219 85 C CB 1.034 28.834 27.740 0.099 0.000 1.521 85 C HN 0.149 nan 8.230 nan 0.000 0.455 86 A N 0.355 123.221 122.820 0.076 0.000 2.606 86 A HA 0.895 5.510 4.320 0.492 0.000 0.293 86 A C -1.601 175.988 177.584 0.009 0.000 1.082 86 A CA -0.537 51.541 52.037 0.067 0.000 0.685 86 A CB 1.055 20.120 19.000 0.108 0.000 1.284 86 A HN 1.090 nan 8.150 nan 0.000 0.408 87 I N 1.537 122.093 120.570 -0.023 0.000 2.406 87 I HA 0.393 4.858 4.170 0.492 0.000 0.290 87 I C -0.784 175.297 176.117 -0.060 0.000 0.999 87 I CA -0.359 60.883 61.300 -0.097 0.000 1.124 87 I CB 1.742 39.613 38.000 -0.215 0.000 1.289 87 I HN 0.486 nan 8.210 nan 0.000 0.441 88 I N 6.564 127.118 120.570 -0.028 0.000 2.315 88 I HA 0.387 4.852 4.170 0.492 0.000 0.291 88 I C -0.175 175.919 176.117 -0.038 0.000 1.006 88 I CA -0.262 61.028 61.300 -0.016 0.000 1.265 88 I CB 1.407 39.473 38.000 0.111 0.000 1.387 88 I HN 0.527 nan 8.210 nan 0.000 0.475 89 M N 7.793 127.323 119.600 -0.116 0.000 2.436 89 M HA 0.563 5.338 4.480 0.492 0.000 0.331 89 M C -1.164 175.159 176.300 0.039 0.000 1.135 89 M CA -0.497 54.725 55.300 -0.130 0.000 0.987 89 M CB 1.579 34.037 32.600 -0.237 0.000 1.687 89 M HN 0.535 nan 8.290 nan 0.000 0.445 90 F N 0.537 120.465 119.950 -0.036 0.000 2.764 90 F HA 0.762 5.581 4.527 0.486 0.000 0.347 90 F C -1.342 174.467 175.800 0.014 0.000 1.151 90 F CA -1.219 56.792 58.000 0.017 0.000 1.021 90 F CB 0.744 39.809 39.000 0.109 0.000 1.438 90 F HN 0.409 nan 8.300 nan 0.000 0.516 91 D N 0.828 121.325 120.400 0.162 0.000 2.425 91 D HA 0.270 5.205 4.640 0.492 0.000 0.240 91 D C 0.685 177.068 176.300 0.138 0.000 1.080 91 D CA -0.513 53.508 54.000 0.035 0.000 0.836 91 D CB 2.052 42.894 40.800 0.069 0.000 1.125 91 D HN 0.675 nan 8.370 nan 0.000 0.525 92 V N 2.196 122.107 119.914 -0.005 0.000 3.444 92 V HA -0.017 4.398 4.120 0.492 0.000 0.271 92 V C 1.353 177.476 176.094 0.048 0.000 1.188 92 V CA 1.828 64.164 62.300 0.060 0.000 1.168 92 V CB -1.128 30.660 31.823 -0.058 0.000 0.810 92 V HN 0.668 nan 8.190 nan 0.000 0.500 93 T N -3.427 111.156 114.554 0.047 0.000 3.069 93 T HA 0.258 4.903 4.350 0.492 0.000 0.252 93 T C 0.772 175.507 174.700 0.057 0.000 1.053 93 T CA 0.589 62.714 62.100 0.042 0.000 0.964 93 T CB 0.039 68.927 68.868 0.033 0.000 1.005 93 T HN 0.512 nan 8.240 nan 0.000 0.532 94 S N 0.570 116.324 115.700 0.090 0.000 2.652 94 S HA 0.413 5.178 4.470 0.492 0.000 0.252 94 S C 0.821 175.493 174.600 0.121 0.000 1.219 94 S CA -0.875 57.380 58.200 0.092 0.000 1.151 94 S CB 0.990 64.243 63.200 0.087 0.000 1.080 94 S HN 0.414 nan 8.310 nan 0.000 0.481 95 R N 3.009 123.560 120.500 0.085 0.000 2.127 95 R HA -0.053 4.582 4.340 0.492 0.000 0.238 95 R C 1.832 178.186 176.300 0.090 0.000 1.134 95 R CA 1.848 57.998 56.100 0.082 0.000 0.975 95 R CB -0.329 29.997 30.300 0.043 0.000 0.865 95 R HN 0.574 nan 8.270 nan 0.000 0.447 96 V N 0.910 120.863 119.914 0.066 0.000 2.626 96 V HA -0.202 4.213 4.120 0.492 0.000 0.252 96 V C 2.204 178.330 176.094 0.054 0.000 1.067 96 V CA 2.402 64.727 62.300 0.042 0.000 1.081 96 V CB -0.266 31.574 31.823 0.028 0.000 0.686 96 V HN 0.741 nan 8.190 nan 0.000 0.468 97 T N -2.543 112.078 114.554 0.112 0.000 2.867 97 T HA -0.272 4.373 4.350 0.492 0.000 0.268 97 T C 1.854 176.631 174.700 0.129 0.000 1.057 97 T CA 1.900 64.097 62.100 0.162 0.000 1.136 97 T CB -0.667 68.335 68.868 0.224 0.000 0.874 97 T HN 0.608 nan 8.240 nan 0.000 0.466 98 Y N 2.031 122.275 120.300 -0.093 0.000 2.263 98 Y HA 0.176 5.021 4.550 0.491 0.000 0.292 98 Y C 2.341 178.048 175.900 -0.323 0.000 1.130 98 Y CA 0.983 58.803 58.100 -0.468 0.000 1.179 98 Y CB -0.194 37.868 38.460 -0.664 0.000 0.998 98 Y HN 0.103 nan 8.280 nan 0.000 0.532 99 K N 0.124 120.400 120.400 -0.207 0.000 2.152 99 K HA -0.189 4.425 4.320 0.492 0.000 0.206 99 K C 1.419 177.847 176.600 -0.287 0.000 1.048 99 K CA 1.816 57.957 56.287 -0.244 0.000 0.933 99 K CB -0.294 32.149 32.500 -0.095 0.000 0.721 99 K HN 0.490 nan 8.250 nan 0.000 0.447 100 N N 0.043 118.627 118.700 -0.193 0.000 2.461 100 N HA -0.046 4.989 4.740 0.492 0.000 0.188 100 N C 1.327 176.739 175.510 -0.163 0.000 1.134 100 N CA -0.191 52.761 53.050 -0.164 0.000 0.878 100 N CB 0.361 38.823 38.487 -0.041 0.000 0.972 100 N HN -0.101 nan 8.380 nan 0.000 0.456 101 V N 1.939 121.668 119.914 -0.309 0.000 2.287 101 V HA -0.179 4.236 4.120 0.492 0.000 0.248 101 V C -0.702 175.051 176.094 -0.569 0.000 1.053 101 V CA 1.941 64.014 62.300 -0.378 0.000 1.027 101 V CB -1.033 30.383 31.823 -0.678 0.000 0.646 101 V HN 0.232 nan 8.190 nan 0.000 0.447 102 P HA -0.162 nan 4.420 nan 0.000 0.216 102 P C 1.217 178.401 177.300 -0.193 0.000 1.153 102 P CA 1.809 64.560 63.100 -0.581 0.000 0.858 102 P CB -0.238 31.245 31.700 -0.361 0.000 0.789 103 N N -1.869 116.687 118.700 -0.240 0.000 2.104 103 N HA -0.187 4.848 4.740 0.492 0.000 0.190 103 N C 1.669 177.045 175.510 -0.223 0.000 1.024 103 N CA 1.088 53.981 53.050 -0.262 0.000 0.853 103 N CB -0.550 37.687 38.487 -0.417 0.000 1.008 103 N HN 0.232 nan 8.380 nan 0.000 0.424 104 W N 0.692 121.953 121.300 -0.064 0.000 2.381 104 W HA -0.110 4.866 4.660 0.527 0.000 0.301 104 W C 2.614 179.153 176.519 0.033 0.000 1.205 104 W CA 0.753 58.099 57.345 0.001 0.000 1.285 104 W CB -0.398 29.067 29.460 0.008 0.000 1.133 104 W HN 0.272 nan 8.180 nan 0.000 0.521 105 H N 1.088 120.261 119.070 0.171 0.000 2.321 105 H HA -0.166 4.687 4.556 0.494 0.000 0.300 105 H C 2.344 177.728 175.328 0.094 0.000 1.087 105 H CA 2.128 58.277 56.048 0.167 0.000 1.319 105 H CB -0.223 29.700 29.762 0.268 0.000 1.379 105 H HN 0.111 nan 8.280 nan 0.000 0.501 106 R N 0.402 120.982 120.500 0.133 0.000 2.094 106 R HA -0.151 4.484 4.340 0.492 0.000 0.239 106 R C 1.797 178.041 176.300 -0.092 0.000 1.137 106 R CA 2.207 58.319 56.100 0.020 0.000 0.943 106 R CB -0.148 30.157 30.300 0.009 0.000 0.850 106 R HN 0.319 nan 8.270 nan 0.000 0.433 107 D N 0.719 121.059 120.400 -0.100 0.000 2.104 107 D HA -0.192 4.743 4.640 0.492 0.000 0.194 107 D C 1.897 177.963 176.300 -0.391 0.000 0.994 107 D CA 1.170 55.061 54.000 -0.182 0.000 0.830 107 D CB -0.406 40.348 40.800 -0.077 0.000 0.959 107 D HN 0.213 nan 8.370 nan 0.000 0.452 108 L N 0.641 121.682 121.223 -0.303 0.000 1.989 108 L HA -0.139 4.496 4.340 0.492 0.000 0.211 108 L C 2.187 178.876 176.870 -0.302 0.000 1.071 108 L CA 1.465 56.088 54.840 -0.362 0.000 0.749 108 L CB -0.543 41.491 42.059 -0.041 0.000 0.890 108 L HN -0.106 nan 8.230 nan 0.000 0.431 109 V N 0.027 119.770 119.914 -0.284 0.000 2.759 109 V HA -0.205 4.210 4.120 0.492 0.000 0.256 109 V C 2.771 178.771 176.094 -0.156 0.000 1.080 109 V CA 1.673 63.833 62.300 -0.234 0.000 1.101 109 V CB -0.784 30.846 31.823 -0.322 0.000 0.698 109 V HN 0.522 nan 8.190 nan 0.000 0.477 110 R N -0.201 120.199 120.500 -0.167 0.000 2.081 110 R HA -0.129 4.506 4.340 0.492 0.000 0.235 110 R C 1.996 178.228 176.300 -0.114 0.000 1.131 110 R CA 1.812 57.839 56.100 -0.122 0.000 0.960 110 R CB -0.058 30.169 30.300 -0.122 0.000 0.856 110 R HN 0.433 nan 8.270 nan 0.000 0.436 111 V N -1.083 118.732 119.914 -0.165 0.000 2.825 111 V HA -0.109 4.306 4.120 0.492 0.000 0.246 111 V C 1.858 177.914 176.094 -0.064 0.000 1.068 111 V CA 0.986 63.222 62.300 -0.106 0.000 1.088 111 V CB 0.550 32.304 31.823 -0.115 0.000 0.733 111 V HN 0.482 nan 8.190 nan 0.000 0.468 112 C N -1.364 117.888 119.300 -0.081 0.000 2.935 112 C HA 0.278 5.033 4.460 0.492 0.000 0.308 112 C C 1.371 176.340 174.990 -0.034 0.000 1.263 112 C CA -0.424 58.570 59.018 -0.039 0.000 1.738 112 C CB -0.237 27.492 27.740 -0.018 0.000 2.237 112 C HN 0.710 nan 8.230 nan 0.000 0.600 113 E N 1.243 121.411 120.200 -0.053 0.000 3.132 113 E HA -0.284 4.361 4.350 0.492 0.000 0.362 113 E C -0.268 176.321 176.600 -0.019 0.000 1.473 113 E CA 1.580 57.959 56.400 -0.035 0.000 1.471 113 E CB -1.370 28.319 29.700 -0.019 0.000 1.727 113 E HN 0.638 nan 8.360 nan 0.000 0.509 114 N N 2.443 121.142 118.700 -0.001 0.000 3.254 114 N HA 0.194 5.229 4.740 0.492 0.000 0.308 114 N C -0.120 175.403 175.510 0.022 0.000 1.281 114 N CA 0.404 53.462 53.050 0.014 0.000 1.212 114 N CB -1.054 37.441 38.487 0.012 0.000 1.478 114 N HN 0.419 nan 8.380 nan 0.000 0.548 115 I N -3.550 117.037 120.570 0.029 0.000 2.562 115 I HA 0.655 5.120 4.170 0.492 0.000 0.301 115 I C -2.393 173.771 176.117 0.079 0.000 1.003 115 I CA -2.746 58.579 61.300 0.041 0.000 1.127 115 I CB 1.844 39.867 38.000 0.039 0.000 1.304 115 I HN -0.144 nan 8.210 nan 0.000 0.446 116 P HA 0.358 nan 4.420 nan 0.000 0.271 116 P C -0.901 176.534 177.300 0.225 0.000 1.216 116 P CA 0.259 63.472 63.100 0.189 0.000 0.771 116 P CB 1.008 32.773 31.700 0.107 0.000 0.864 117 I N 1.974 122.710 120.570 0.277 0.000 2.619 117 I HA 0.316 4.781 4.170 0.492 0.000 0.292 117 I C -0.390 175.751 176.117 0.039 0.000 1.100 117 I CA -1.201 60.195 61.300 0.161 0.000 1.043 117 I CB 2.575 40.681 38.000 0.178 0.000 1.239 117 I HN -0.002 nan 8.210 nan 0.000 0.420 118 V N 5.804 125.690 119.914 -0.046 0.000 2.513 118 V HA 0.417 4.832 4.120 0.492 0.000 0.299 118 V C -0.419 175.600 176.094 -0.124 0.000 1.035 118 V CA -0.734 61.438 62.300 -0.212 0.000 0.889 118 V CB 2.089 33.775 31.823 -0.229 0.000 0.988 118 V HN 0.419 nan 8.190 nan 0.000 0.440 119 L N 4.862 126.021 121.223 -0.106 0.000 2.289 119 L HA 0.628 5.263 4.340 0.492 0.000 0.285 119 L C -0.547 176.264 176.870 -0.097 0.000 1.049 119 L CA 0.386 55.265 54.840 0.065 0.000 0.804 119 L CB 0.988 43.234 42.059 0.311 0.000 1.195 119 L HN 0.790 nan 8.230 nan 0.000 0.428 120 C N 3.800 123.024 119.300 -0.127 0.000 2.396 120 C HA 0.739 5.494 4.460 0.492 0.000 0.321 120 C C 0.562 175.257 174.990 -0.493 0.000 1.233 120 C CA -0.882 57.892 59.018 -0.407 0.000 1.440 120 C CB 0.836 28.276 27.740 -0.501 0.000 2.110 120 C HN 0.983 nan 8.230 nan 0.000 0.473 121 G N 3.096 111.545 108.800 -0.584 0.000 2.356 121 G HA2 0.398 4.653 3.960 0.492 0.000 0.312 121 G HA3 0.398 4.653 3.960 0.492 0.000 0.312 121 G C -0.448 174.126 174.900 -0.544 0.000 1.096 121 G CA 0.014 44.514 45.100 -1.000 0.000 0.950 121 G HN 0.714 nan 8.290 nan 0.000 0.428 122 N N 1.227 119.623 118.700 -0.506 0.000 2.434 122 N HA 0.280 5.315 4.740 0.492 0.000 0.266 122 N C 0.725 176.151 175.510 -0.140 0.000 1.223 122 N CA -0.456 52.442 53.050 -0.253 0.000 0.972 122 N CB 0.524 38.882 38.487 -0.216 0.000 1.207 122 N HN 0.557 nan 8.380 nan 0.000 0.525 123 K N -1.070 119.305 120.400 -0.042 0.000 3.291 123 K HA -0.132 4.483 4.320 0.492 0.000 0.290 123 K C 0.749 177.358 176.600 0.015 0.000 1.235 123 K CA 0.745 57.033 56.287 0.002 0.000 0.848 123 K CB -2.488 30.011 32.500 -0.002 0.000 1.295 123 K HN 0.411 nan 8.250 nan 0.000 0.497 124 V N -1.057 118.873 119.914 0.026 0.000 3.383 124 V HA -0.189 4.226 4.120 0.492 0.000 0.272 124 V C 2.027 178.203 176.094 0.137 0.000 1.181 124 V CA 1.873 64.208 62.300 0.059 0.000 1.171 124 V CB -0.395 31.464 31.823 0.061 0.000 0.800 124 V HN 0.388 nan 8.190 nan 0.000 0.515 125 D N 1.113 121.557 120.400 0.074 0.000 2.264 125 D HA -0.098 4.837 4.640 0.492 0.000 0.208 125 D C 0.935 177.269 176.300 0.057 0.000 0.966 125 D CA 0.469 54.496 54.000 0.045 0.000 0.864 125 D CB -0.192 40.630 40.800 0.036 0.000 0.933 125 D HN 0.554 nan 8.370 nan 0.000 0.499 126 I N 1.732 122.342 120.570 0.067 0.000 2.452 126 I HA -0.021 4.444 4.170 0.492 0.000 0.287 126 I C 1.880 178.051 176.117 0.090 0.000 1.079 126 I CA -0.288 61.049 61.300 0.060 0.000 1.387 126 I CB 1.306 39.334 38.000 0.046 0.000 1.404 126 I HN -0.139 nan 8.210 nan 0.000 0.522 127 K N 4.260 124.701 120.400 0.069 0.000 2.026 127 K HA -0.196 4.419 4.320 0.492 0.000 0.208 127 K C 0.831 177.486 176.600 0.092 0.000 1.048 127 K CA 1.397 57.731 56.287 0.079 0.000 0.929 127 K CB 0.078 32.599 32.500 0.034 0.000 0.713 127 K HN 0.559 nan 8.250 nan 0.000 0.439 128 D N 1.585 122.022 120.400 0.061 0.000 2.671 128 D HA -0.031 4.904 4.640 0.492 0.000 0.228 128 D C -0.645 175.684 176.300 0.049 0.000 1.102 128 D CA 0.082 54.112 54.000 0.051 0.000 1.044 128 D CB -0.393 40.428 40.800 0.035 0.000 1.113 128 D HN 0.133 nan 8.370 nan 0.000 0.480 129 R N 1.675 122.213 120.500 0.063 0.000 2.389 129 R HA 0.084 4.719 4.340 0.492 0.000 0.295 129 R C 0.879 177.183 176.300 0.006 0.000 1.075 129 R CA -0.312 55.801 56.100 0.021 0.000 1.005 129 R CB 0.703 30.992 30.300 -0.017 0.000 0.987 129 R HN -0.052 nan 8.270 nan 0.000 0.452 130 K N 2.729 123.128 120.400 -0.001 0.000 2.214 130 K HA 0.117 4.732 4.320 0.492 0.000 0.201 130 K C 0.101 176.683 176.600 -0.030 0.000 1.049 130 K CA 0.632 56.917 56.287 -0.003 0.000 0.978 130 K CB 0.444 32.952 32.500 0.014 0.000 0.842 130 K HN 0.368 nan 8.250 nan 0.000 0.474 131 V N 4.036 123.929 119.914 -0.035 0.000 2.334 131 V HA 0.186 4.601 4.120 0.492 0.000 0.267 131 V C 0.131 176.149 176.094 -0.127 0.000 1.040 131 V CA -0.494 61.749 62.300 -0.095 0.000 0.866 131 V CB 0.673 32.459 31.823 -0.062 0.000 1.019 131 V HN 0.088 nan 8.190 nan 0.000 0.468 132 K N 2.734 123.046 120.400 -0.145 0.000 2.168 132 K HA 0.701 5.316 4.320 0.492 0.000 0.239 132 K C 1.435 177.942 176.600 -0.156 0.000 0.999 132 K CA -0.194 56.011 56.287 -0.138 0.000 0.900 132 K CB 1.475 33.931 32.500 -0.072 0.000 1.111 132 K HN 0.487 nan 8.250 nan 0.000 0.452 133 A N 2.023 124.774 122.820 -0.115 0.000 1.869 133 A HA -0.314 4.301 4.320 0.492 0.000 0.218 133 A C 1.927 179.443 177.584 -0.113 0.000 1.203 133 A CA 2.558 54.532 52.037 -0.103 0.000 0.638 133 A CB -0.909 18.078 19.000 -0.022 0.000 0.831 133 A HN 0.911 nan 8.150 nan 0.000 0.450 134 K N -0.718 119.637 120.400 -0.075 0.000 2.144 134 K HA -0.175 4.440 4.320 0.492 0.000 0.209 134 K C 1.809 178.349 176.600 -0.100 0.000 1.047 134 K CA 2.037 58.283 56.287 -0.068 0.000 0.927 134 K CB -0.574 31.899 32.500 -0.045 0.000 0.716 134 K HN 0.304 nan 8.250 nan 0.000 0.454 135 S N 0.707 116.317 115.700 -0.150 0.000 2.527 135 S HA 0.155 4.920 4.470 0.492 0.000 0.222 135 S C 0.733 175.141 174.600 -0.319 0.000 0.985 135 S CA 0.086 58.164 58.200 -0.203 0.000 0.921 135 S CB -0.132 62.924 63.200 -0.239 0.000 0.772 135 S HN 0.209 nan 8.310 nan 0.000 0.529 136 I N 1.819 122.188 120.570 -0.335 0.000 2.294 136 I HA 0.159 4.624 4.170 0.492 0.000 0.295 136 I C 0.435 176.521 176.117 -0.051 0.000 1.098 136 I CA -0.008 61.064 61.300 -0.379 0.000 1.277 136 I CB 0.930 38.590 38.000 -0.567 0.000 1.434 136 I HN -0.035 nan 8.210 nan 0.000 0.498 137 V N 5.900 125.893 119.914 0.131 0.000 3.485 137 V HA -0.039 4.376 4.120 0.492 0.000 0.280 137 V C 1.271 177.412 176.094 0.079 0.000 1.495 137 V CA 0.091 62.434 62.300 0.071 0.000 1.018 137 V CB 0.323 32.162 31.823 0.026 0.000 0.818 137 V HN 0.690 nan 8.190 nan 0.000 0.436 138 F N 2.243 122.255 119.950 0.104 0.000 2.171 138 F HA -0.219 4.602 4.527 0.490 0.000 0.300 138 F C 2.379 178.148 175.800 -0.051 0.000 1.090 138 F CA 2.692 60.671 58.000 -0.035 0.000 1.293 138 F CB -0.216 38.701 39.000 -0.138 0.000 1.013 138 F HN 0.631 nan 8.300 nan 0.000 0.486 139 H N -1.613 117.403 119.070 -0.091 0.000 2.395 139 H HA 0.055 4.906 4.556 0.492 0.000 0.299 139 H C 2.298 177.487 175.328 -0.231 0.000 1.070 139 H CA 1.248 57.193 56.048 -0.171 0.000 1.356 139 H CB -0.643 29.097 29.762 -0.038 0.000 1.401 139 H HN 0.153 nan 8.280 nan 0.000 0.524 140 R N 0.722 120.668 120.500 -0.923 0.000 2.081 140 R HA -0.098 4.537 4.340 0.492 0.000 0.235 140 R C 2.358 178.425 176.300 -0.387 0.000 1.131 140 R CA 1.478 57.208 56.100 -0.618 0.000 0.960 140 R CB -0.177 29.779 30.300 -0.573 0.000 0.856 140 R HN 0.364 nan 8.270 nan 0.000 0.436 141 K N 1.217 121.378 120.400 -0.399 0.000 2.147 141 K HA -0.128 4.487 4.320 0.492 0.000 0.205 141 K C 0.950 177.312 176.600 -0.397 0.000 1.049 141 K CA 1.377 57.449 56.287 -0.358 0.000 0.936 141 K CB 0.248 32.527 32.500 -0.368 0.000 0.722 141 K HN 0.037 nan 8.250 nan 0.000 0.446 142 K N -0.053 120.036 120.400 -0.517 0.000 2.438 142 K HA 0.058 4.673 4.320 0.492 0.000 0.205 142 K C -0.199 176.258 176.600 -0.238 0.000 1.033 142 K CA -0.127 55.898 56.287 -0.437 0.000 1.089 142 K CB 0.592 32.649 32.500 -0.738 0.000 0.857 142 K HN 0.081 nan 8.250 nan 0.000 0.522 143 N N 1.422 119.997 118.700 -0.209 0.000 2.738 143 N HA -0.165 4.870 4.740 0.492 0.000 0.249 143 N C -1.254 174.233 175.510 -0.039 0.000 1.047 143 N CA 0.427 53.415 53.050 -0.104 0.000 0.707 143 N CB -0.990 37.466 38.487 -0.051 0.000 0.937 143 N HN 0.067 nan 8.380 nan 0.000 0.545 144 L N 0.025 121.204 121.223 -0.072 0.000 2.331 144 L HA 0.584 5.219 4.340 0.492 0.000 0.268 144 L C 0.791 177.553 176.870 -0.179 0.000 1.015 144 L CA -0.522 54.273 54.840 -0.076 0.000 0.807 144 L CB 1.105 43.153 42.059 -0.019 0.000 1.293 144 L HN 0.272 nan 8.230 nan 0.000 0.451 145 Q N 0.470 119.905 119.800 -0.608 0.000 2.235 145 Q HA 0.355 4.990 4.340 0.492 0.000 0.250 145 Q C -1.725 173.874 176.000 -0.668 0.000 0.909 145 Q CA -0.009 55.276 55.803 -0.864 0.000 0.910 145 Q CB 1.041 28.584 28.738 -1.991 0.000 1.223 145 Q HN 0.413 nan 8.270 nan 0.000 0.432 146 Y N 3.391 123.180 120.300 -0.852 0.000 2.446 146 Y HA 0.597 5.442 4.550 0.491 0.000 0.345 146 Y C -1.900 173.433 175.900 -0.945 0.000 0.984 146 Y CA -0.848 56.759 58.100 -0.823 0.000 1.058 146 Y CB 1.203 38.987 38.460 -1.127 0.000 1.220 146 Y HN 0.687 nan 8.280 nan 0.000 0.455 147 Y N 2.844 122.264 120.300 -1.467 0.000 2.457 147 Y HA 0.293 5.135 4.550 0.487 0.000 0.343 147 Y C -0.579 174.561 175.900 -1.267 0.000 0.994 147 Y CA -1.440 56.009 58.100 -1.084 0.000 1.031 147 Y CB 1.387 39.482 38.460 -0.608 0.000 1.246 147 Y HN 0.569 nan 8.280 nan 0.000 0.449 148 D N 3.589 123.735 120.400 -0.424 0.000 2.382 148 D HA 0.429 5.364 4.640 0.492 0.000 0.245 148 D C -0.236 176.029 176.300 -0.059 0.000 1.120 148 D CA 0.480 54.419 54.000 -0.102 0.000 0.890 148 D CB 0.667 41.592 40.800 0.208 0.000 1.201 148 D HN 0.561 nan 8.370 nan 0.000 0.433 149 I N -2.198 118.349 120.570 -0.038 0.000 2.994 149 I HA 0.542 5.007 4.170 0.492 0.000 0.306 149 I C -0.808 175.416 176.117 0.178 0.000 1.195 149 I CA -0.920 60.414 61.300 0.056 0.000 1.001 149 I CB 2.425 40.345 38.000 -0.133 0.000 1.244 149 I HN 0.134 nan 8.210 nan 0.000 0.437 150 S N 2.605 118.490 115.700 0.308 0.000 2.745 150 S HA 0.668 5.433 4.470 0.492 0.000 0.283 150 S C 0.667 175.432 174.600 0.274 0.000 1.170 150 S CA 0.069 58.410 58.200 0.235 0.000 1.119 150 S CB 1.368 64.699 63.200 0.218 0.000 1.035 150 S HN 0.981 nan 8.310 nan 0.000 0.483 151 A N 5.454 128.436 122.820 0.271 0.000 1.908 151 A HA -0.061 4.554 4.320 0.492 0.000 0.218 151 A C 2.106 179.824 177.584 0.224 0.000 1.181 151 A CA 1.263 53.520 52.037 0.367 0.000 0.627 151 A CB -0.355 18.861 19.000 0.360 0.000 0.818 151 A HN 0.723 nan 8.150 nan 0.000 0.445 152 K N 0.258 120.751 120.400 0.155 0.000 2.365 152 K HA -0.040 4.574 4.320 0.492 0.000 0.199 152 K C 1.618 178.271 176.600 0.089 0.000 1.045 152 K CA 1.325 57.672 56.287 0.100 0.000 0.962 152 K CB -0.138 32.407 32.500 0.076 0.000 0.759 152 K HN 0.674 nan 8.250 nan 0.000 0.469 153 S N -0.262 115.512 115.700 0.124 0.000 2.629 153 S HA 0.108 4.873 4.470 0.492 0.000 0.236 153 S C 0.256 174.946 174.600 0.149 0.000 1.010 153 S CA -0.419 57.850 58.200 0.115 0.000 0.981 153 S CB 0.107 63.374 63.200 0.111 0.000 0.919 153 S HN 0.131 nan 8.310 nan 0.000 0.514 154 N N 0.125 118.929 118.700 0.174 0.000 2.828 154 N HA -0.212 4.823 4.740 0.492 0.000 0.248 154 N C -0.433 175.251 175.510 0.290 0.000 1.044 154 N CA 1.065 54.231 53.050 0.193 0.000 0.851 154 N CB -2.050 36.468 38.487 0.052 0.000 1.136 154 N HN 0.742 nan 8.380 nan 0.000 0.572 155 Y N 2.495 122.897 120.300 0.171 0.000 2.569 155 Y HA 0.129 4.974 4.550 0.492 0.000 0.332 155 Y C 0.966 176.963 175.900 0.163 0.000 1.120 155 Y CA 0.108 58.295 58.100 0.144 0.000 1.416 155 Y CB 0.070 38.596 38.460 0.110 0.000 1.210 155 Y HN 0.135 nan 8.280 nan 0.000 0.528 156 N N 4.112 122.552 118.700 -0.432 0.000 2.714 156 N HA -0.337 4.698 4.740 0.492 0.000 0.250 156 N C 0.619 176.095 175.510 -0.058 0.000 1.117 156 N CA 1.320 54.128 53.050 -0.404 0.000 0.719 156 N CB -1.890 36.197 38.487 -0.666 0.000 1.081 156 N HN 0.824 nan 8.380 nan 0.000 0.557 157 F N 1.947 121.933 119.950 0.061 0.000 2.126 157 F HA -0.223 4.598 4.527 0.491 0.000 0.299 157 F C 2.369 178.388 175.800 0.365 0.000 1.096 157 F CA 2.217 60.377 58.000 0.268 0.000 1.255 157 F CB 0.147 39.257 39.000 0.182 0.000 0.997 157 F HN 0.233 nan 8.300 nan 0.000 0.479 158 E N 0.502 120.922 120.200 0.368 0.000 2.285 158 E HA -0.159 4.486 4.350 0.492 0.000 0.194 158 E C 1.744 178.415 176.600 0.117 0.000 0.997 158 E CA 0.670 57.326 56.400 0.426 0.000 0.845 158 E CB -0.506 29.520 29.700 0.543 0.000 0.782 158 E HN 0.358 nan 8.360 nan 0.000 0.491 159 K N 0.904 121.181 120.400 -0.205 0.000 2.020 159 K HA -0.085 4.530 4.320 0.492 0.000 0.212 159 K C -0.336 175.919 176.600 -0.575 0.000 1.050 159 K CA 1.599 57.516 56.287 -0.617 0.000 0.929 159 K CB -1.552 30.181 32.500 -1.279 0.000 0.714 159 K HN 0.247 nan 8.250 nan 0.000 0.443 160 P HA -0.123 nan 4.420 nan 0.000 0.215 160 P C 1.428 178.485 177.300 -0.405 0.000 1.153 160 P CA 1.305 64.167 63.100 -0.396 0.000 0.853 160 P CB -0.182 31.131 31.700 -0.645 0.000 0.788 161 F N -1.187 118.558 119.950 -0.342 0.000 2.134 161 F HA -0.108 4.704 4.527 0.475 0.000 0.299 161 F C 2.274 177.961 175.800 -0.188 0.000 1.097 161 F CA 0.845 58.526 58.000 -0.532 0.000 1.264 161 F CB -1.573 36.881 39.000 -0.909 0.000 1.001 161 F HN -0.157 nan 8.300 nan 0.000 0.479 162 L N -0.919 120.257 121.223 -0.077 0.000 2.056 162 L HA -0.178 4.457 4.340 0.492 0.000 0.207 162 L C 2.145 178.947 176.870 -0.114 0.000 1.078 162 L CA 1.626 56.227 54.840 -0.398 0.000 0.749 162 L CB -0.974 40.684 42.059 -0.668 0.000 0.901 162 L HN 0.307 nan 8.230 nan 0.000 0.433 163 W N -0.124 121.083 121.300 -0.156 0.000 2.355 163 W HA -0.203 4.747 4.660 0.483 0.000 0.309 163 W C 2.267 178.754 176.519 -0.053 0.000 1.206 163 W CA 2.076 59.388 57.345 -0.056 0.000 1.284 163 W CB -0.210 29.284 29.460 0.057 0.000 1.145 163 W HN 0.110 nan 8.180 nan 0.000 0.502 164 L N 0.366 121.700 121.223 0.186 0.000 2.042 164 L HA -0.229 4.406 4.340 0.492 0.000 0.210 164 L C 2.727 179.583 176.870 -0.024 0.000 1.076 164 L CA 1.508 56.377 54.840 0.049 0.000 0.749 164 L CB -1.467 40.622 42.059 0.050 0.000 0.893 164 L HN 0.096 nan 8.230 nan 0.000 0.432 165 A N 0.204 123.112 122.820 0.147 0.000 1.908 165 A HA -0.230 4.385 4.320 0.492 0.000 0.218 165 A C 2.381 179.932 177.584 -0.054 0.000 1.181 165 A CA 1.714 53.836 52.037 0.142 0.000 0.627 165 A CB -0.511 18.683 19.000 0.323 0.000 0.818 165 A HN 0.340 nan 8.150 nan 0.000 0.445 166 R N -0.601 119.812 120.500 -0.145 0.000 2.096 166 R HA -0.081 4.554 4.340 0.492 0.000 0.235 166 R C 2.064 178.200 176.300 -0.273 0.000 1.127 166 R CA 1.328 57.308 56.100 -0.201 0.000 0.968 166 R CB -0.172 29.979 30.300 -0.248 0.000 0.861 166 R HN 0.303 nan 8.270 nan 0.000 0.440 167 K N 0.747 120.895 120.400 -0.421 0.000 2.057 167 K HA -0.064 4.551 4.320 0.492 0.000 0.206 167 K C 2.143 178.581 176.600 -0.270 0.000 1.050 167 K CA 1.130 57.154 56.287 -0.438 0.000 0.935 167 K CB -0.244 31.862 32.500 -0.657 0.000 0.715 167 K HN 0.199 nan 8.250 nan 0.000 0.439 168 L N 0.620 121.679 121.223 -0.273 0.000 2.044 168 L HA -0.110 4.525 4.340 0.492 0.000 0.205 168 L C 2.169 178.974 176.870 -0.108 0.000 1.075 168 L CA 0.655 55.326 54.840 -0.282 0.000 0.747 168 L CB -0.312 41.303 42.059 -0.739 0.000 0.903 168 L HN 0.038 nan 8.230 nan 0.000 0.435 169 I N -0.008 120.525 120.570 -0.062 0.000 2.676 169 I HA -0.028 4.437 4.170 0.492 0.000 0.259 169 I C 1.585 177.695 176.117 -0.011 0.000 1.194 169 I CA 1.122 62.438 61.300 0.028 0.000 1.473 169 I CB -1.675 36.361 38.000 0.060 0.000 1.096 169 I HN 0.459 nan 8.210 nan 0.000 0.443 170 G N 2.087 110.849 108.800 -0.063 0.000 2.212 170 G HA2 -0.231 4.024 3.960 0.492 0.000 0.255 170 G HA3 -0.231 4.024 3.960 0.492 0.000 0.255 170 G C -0.134 174.736 174.900 -0.051 0.000 1.062 170 G CA 0.439 45.501 45.100 -0.064 0.000 0.815 170 G HN 0.427 nan 8.290 nan 0.000 0.497 171 D N -0.577 119.787 120.400 -0.059 0.000 2.402 171 D HA 0.506 5.441 4.640 0.492 0.000 0.252 171 D C -1.203 175.060 176.300 -0.062 0.000 1.294 171 D CA -2.040 51.935 54.000 -0.041 0.000 0.948 171 D CB 1.582 42.374 40.800 -0.012 0.000 1.202 171 D HN 0.020 nan 8.370 nan 0.000 0.561 172 P HA 0.033 nan 4.420 nan 0.000 0.230 172 P C 0.464 177.736 177.300 -0.047 0.000 1.158 172 P CA 0.557 63.615 63.100 -0.070 0.000 0.769 172 P CB 0.353 32.022 31.700 -0.051 0.000 0.807 173 N N -0.812 117.871 118.700 -0.029 0.000 2.230 173 N HA 0.075 5.110 4.740 0.492 0.000 0.202 173 N C 0.378 175.883 175.510 -0.008 0.000 1.119 173 N CA -0.249 52.793 53.050 -0.014 0.000 0.851 173 N CB 0.217 38.703 38.487 -0.002 0.000 0.990 173 N HN 0.193 nan 8.380 nan 0.000 0.497 174 L N 1.870 123.082 121.223 -0.017 0.000 2.490 174 L HA 0.050 4.685 4.340 0.492 0.000 0.274 174 L C 0.079 176.934 176.870 -0.025 0.000 1.201 174 L CA 0.711 55.553 54.840 0.003 0.000 0.869 174 L CB 0.497 42.559 42.059 0.005 0.000 1.123 174 L HN -0.037 nan 8.230 nan 0.000 0.484 175 E N 3.677 123.897 120.200 0.033 0.000 2.369 175 E HA 0.363 5.008 4.350 0.492 0.000 0.270 175 E C -1.383 175.342 176.600 0.209 0.000 0.909 175 E CA -0.627 55.785 56.400 0.022 0.000 0.775 175 E CB 1.604 31.338 29.700 0.056 0.000 1.270 175 E HN 0.275 nan 8.360 nan 0.000 0.445 176 F N 1.399 121.419 119.950 0.115 0.000 2.411 176 F HA 0.051 4.870 4.527 0.488 0.000 0.350 176 F C 1.702 177.586 175.800 0.139 0.000 1.114 176 F CA -1.101 56.996 58.000 0.162 0.000 1.135 176 F CB 0.790 39.913 39.000 0.206 0.000 1.120 176 F HN 0.261 nan 8.300 nan 0.000 0.495 177 V N 1.030 121.142 119.914 0.330 0.000 2.667 177 V HA 0.405 4.820 4.120 0.492 0.000 0.252 177 V C 0.666 176.862 176.094 0.170 0.000 1.065 177 V CA 1.066 63.487 62.300 0.201 0.000 1.083 177 V CB -0.821 31.091 31.823 0.148 0.000 0.692 177 V HN 0.722 nan 8.190 nan 0.000 0.468 178 A N -0.143 122.795 122.820 0.198 0.000 2.589 178 A HA 0.715 5.330 4.320 0.492 0.000 0.296 178 A C -0.617 177.059 177.584 0.154 0.000 1.062 178 A CA -0.793 51.327 52.037 0.139 0.000 0.686 178 A CB 1.207 20.247 19.000 0.067 0.000 1.282 178 A HN 0.119 nan 8.150 nan 0.000 0.404 179 M N 1.917 121.593 119.600 0.126 0.000 2.245 179 M HA 0.250 5.025 4.480 0.492 0.000 0.344 179 M C -1.988 174.301 176.300 -0.017 0.000 1.170 179 M CA -1.298 54.068 55.300 0.111 0.000 1.135 179 M CB -0.528 32.129 32.600 0.095 0.000 1.574 179 M HN 0.459 nan 8.290 nan 0.000 0.452 180 P HA 0.226 nan 4.420 nan 0.000 0.272 180 P C -0.960 176.130 177.300 -0.350 0.000 1.240 180 P CA -0.487 62.408 63.100 -0.341 0.000 0.791 180 P CB 0.332 31.613 31.700 -0.698 0.000 0.978 181 A N 2.354 124.948 122.820 -0.376 0.000 2.484 181 A HA 0.333 4.948 4.320 0.492 0.000 0.268 181 A C -0.115 177.226 177.584 -0.405 0.000 1.114 181 A CA 0.013 51.866 52.037 -0.307 0.000 0.780 181 A CB -1.000 17.860 19.000 -0.232 0.000 1.061 181 A HN 0.459 nan 8.150 nan 0.000 0.505 182 L N 2.210 123.232 121.223 -0.334 0.000 2.334 182 L HA 0.627 5.262 4.340 0.492 0.000 0.273 182 L C 0.882 177.609 176.870 -0.238 0.000 1.013 182 L CA -0.895 53.721 54.840 -0.374 0.000 0.816 182 L CB 1.744 43.542 42.059 -0.435 0.000 1.278 182 L HN 0.777 nan 8.230 nan 0.000 0.431 183 A N 3.066 125.759 122.820 -0.211 0.000 2.565 183 A HA 0.290 4.905 4.320 0.492 0.000 0.237 183 A C -2.266 175.253 177.584 -0.107 0.000 1.053 183 A CA -0.603 51.355 52.037 -0.130 0.000 0.755 183 A CB -0.832 18.108 19.000 -0.100 0.000 0.980 183 A HN 0.419 nan 8.150 nan 0.000 0.506 184 P HA 0.228 nan 4.420 nan 0.000 0.268 184 P C -2.457 174.824 177.300 -0.031 0.000 1.205 184 P CA -0.823 62.248 63.100 -0.048 0.000 0.771 184 P CB -0.315 31.363 31.700 -0.036 0.000 0.858 185 P HA 0.018 nan 4.420 nan 0.000 0.265 185 P C 0.433 177.738 177.300 0.008 0.000 1.193 185 P CA 0.525 63.630 63.100 0.008 0.000 0.765 185 P CB 0.417 32.131 31.700 0.023 0.000 0.823 186 E N 0.806 121.015 120.200 0.016 0.000 2.340 186 E HA 0.049 4.694 4.350 0.492 0.000 0.194 186 E C 0.584 177.195 176.600 0.018 0.000 0.996 186 E CA 0.270 56.679 56.400 0.015 0.000 0.869 186 E CB 0.314 30.024 29.700 0.017 0.000 0.835 186 E HN 0.352 nan 8.360 nan 0.000 0.493 187 V N -2.423 117.506 119.914 0.025 0.000 3.074 187 V HA 0.499 4.914 4.120 0.492 0.000 0.314 187 V C -0.162 175.945 176.094 0.022 0.000 1.117 187 V CA -1.167 61.146 62.300 0.022 0.000 1.014 187 V CB 1.999 33.838 31.823 0.027 0.000 1.057 187 V HN -0.275 nan 8.190 nan 0.000 0.438 188 V N 3.325 123.246 119.914 0.012 0.000 2.465 188 V HA 0.385 4.800 4.120 0.492 0.000 0.279 188 V C 0.312 176.402 176.094 -0.007 0.000 1.045 188 V CA -0.187 62.117 62.300 0.006 0.000 0.938 188 V CB 1.287 33.108 31.823 -0.002 0.000 0.986 188 V HN 0.954 nan 8.190 nan 0.000 0.467 189 M N 5.071 124.664 119.600 -0.012 0.000 2.201 189 M HA 0.279 5.054 4.480 0.492 0.000 0.345 189 M C -0.095 176.151 176.300 -0.090 0.000 1.352 189 M CA -0.621 54.637 55.300 -0.070 0.000 1.218 189 M CB -0.013 32.529 32.600 -0.096 0.000 1.512 189 M HN 0.661 nan 8.290 nan 0.000 0.447 190 D N 7.107 127.447 120.400 -0.100 0.000 2.502 190 D HA 0.023 4.958 4.640 0.492 0.000 0.249 190 D C -1.786 174.438 176.300 -0.127 0.000 1.188 190 D CA -1.292 52.648 54.000 -0.100 0.000 0.890 190 D CB 1.056 41.792 40.800 -0.106 0.000 1.140 190 D HN 0.399 nan 8.370 nan 0.000 0.505 191 P HA -0.182 nan 4.420 nan 0.000 0.216 191 P C 0.900 178.151 177.300 -0.082 0.000 1.150 191 P CA 1.915 64.978 63.100 -0.061 0.000 0.843 191 P CB 0.137 31.822 31.700 -0.026 0.000 0.787 192 A N -0.901 121.861 122.820 -0.096 0.000 1.873 192 A HA -0.159 4.456 4.320 0.492 0.000 0.215 192 A C 2.139 179.613 177.584 -0.184 0.000 1.186 192 A CA 1.301 53.272 52.037 -0.110 0.000 0.616 192 A CB -1.637 17.305 19.000 -0.096 0.000 0.823 192 A HN 0.125 nan 8.150 nan 0.000 0.442 193 L N -0.010 121.062 121.223 -0.251 0.000 2.013 193 L HA -0.172 4.463 4.340 0.492 0.000 0.212 193 L C 2.754 179.304 176.870 -0.533 0.000 1.073 193 L CA 2.300 56.859 54.840 -0.469 0.000 0.753 193 L CB -0.870 40.935 42.059 -0.424 0.000 0.890 193 L HN 0.383 nan 8.230 nan 0.000 0.432 194 A N -0.781 121.844 122.820 -0.327 0.000 1.883 194 A HA -0.160 4.455 4.320 0.492 0.000 0.217 194 A C 2.454 180.022 177.584 -0.026 0.000 1.186 194 A CA 2.108 54.013 52.037 -0.220 0.000 0.624 194 A CB -1.256 17.601 19.000 -0.239 0.000 0.822 194 A HN 0.570 nan 8.150 nan 0.000 0.444 195 A N -1.009 121.791 122.820 -0.034 0.000 1.908 195 A HA -0.224 4.391 4.320 0.492 0.000 0.218 195 A C 2.165 179.772 177.584 0.038 0.000 1.181 195 A CA 2.255 54.308 52.037 0.026 0.000 0.627 195 A CB -0.559 18.438 19.000 -0.004 0.000 0.818 195 A HN 0.573 nan 8.150 nan 0.000 0.445 196 Q N -1.188 118.573 119.800 -0.065 0.000 2.050 196 Q HA -0.186 4.449 4.340 0.492 0.000 0.202 196 Q C 1.780 177.866 176.000 0.143 0.000 0.980 196 Q CA 2.095 57.879 55.803 -0.031 0.000 0.840 196 Q CB -0.554 28.081 28.738 -0.171 0.000 0.898 196 Q HN 0.678 nan 8.270 nan 0.000 0.424 197 Y N 0.839 121.185 120.300 0.077 0.000 2.224 197 Y HA -0.105 4.741 4.550 0.493 0.000 0.289 197 Y C 2.088 178.068 175.900 0.134 0.000 1.146 197 Y CA 1.351 59.508 58.100 0.095 0.000 1.182 197 Y CB -0.498 38.008 38.460 0.077 0.000 0.983 197 Y HN 0.327 nan 8.280 nan 0.000 0.524 198 E N -1.218 119.168 120.200 0.310 0.000 2.072 198 E HA -0.227 4.418 4.350 0.492 0.000 0.191 198 E C 2.182 178.903 176.600 0.202 0.000 0.985 198 E CA 1.032 57.580 56.400 0.246 0.000 0.801 198 E CB -0.342 29.494 29.700 0.227 0.000 0.750 198 E HN 0.513 nan 8.360 nan 0.000 0.452 199 H N 1.221 120.360 119.070 0.115 0.000 2.290 199 H HA -0.155 4.696 4.556 0.491 0.000 0.298 199 H C 1.431 176.812 175.328 0.088 0.000 1.087 199 H CA 1.845 57.944 56.048 0.084 0.000 1.291 199 H CB 0.172 29.971 29.762 0.061 0.000 1.369 199 H HN 0.136 nan 8.280 nan 0.000 0.492 200 D N 0.679 121.193 120.400 0.191 0.000 2.149 200 D HA -0.148 4.787 4.640 0.492 0.000 0.198 200 D C 2.587 178.913 176.300 0.043 0.000 0.990 200 D CA 0.596 54.666 54.000 0.116 0.000 0.839 200 D CB -0.297 40.609 40.800 0.177 0.000 0.948 200 D HN 0.400 nan 8.370 nan 0.000 0.460 201 L N 0.328 121.596 121.223 0.076 0.000 2.056 201 L HA -0.160 4.475 4.340 0.492 0.000 0.207 201 L C 2.441 179.322 176.870 0.019 0.000 1.078 201 L CA 0.966 55.844 54.840 0.062 0.000 0.749 201 L CB -0.135 41.997 42.059 0.122 0.000 0.901 201 L HN -0.078 nan 8.230 nan 0.000 0.433 202 E N -0.228 119.964 120.200 -0.013 0.000 2.072 202 E HA -0.152 4.493 4.350 0.492 0.000 0.191 202 E C 2.109 178.659 176.600 -0.083 0.000 0.985 202 E CA 0.991 57.365 56.400 -0.044 0.000 0.801 202 E CB -0.098 29.567 29.700 -0.059 0.000 0.750 202 E HN 0.149 nan 8.360 nan 0.000 0.452 203 V N 1.002 120.826 119.914 -0.150 0.000 2.231 203 V HA -0.361 4.054 4.120 0.492 0.000 0.248 203 V C 2.357 178.415 176.094 -0.061 0.000 1.054 203 V CA 2.216 64.441 62.300 -0.125 0.000 1.015 203 V CB -1.140 30.602 31.823 -0.134 0.000 0.638 203 V HN 0.454 nan 8.190 nan 0.000 0.444 204 A N -0.768 122.026 122.820 -0.042 0.000 1.978 204 A HA -0.308 4.307 4.320 0.492 0.000 0.220 204 A C 2.120 179.687 177.584 -0.029 0.000 1.170 204 A CA 2.132 54.150 52.037 -0.031 0.000 0.636 204 A CB -0.607 18.377 19.000 -0.026 0.000 0.810 204 A HN 0.563 nan 8.150 nan 0.000 0.448 205 Q N 0.291 120.079 119.800 -0.020 0.000 2.500 205 Q HA -0.072 4.563 4.340 0.492 0.000 0.213 205 Q C 1.031 177.015 176.000 -0.028 0.000 0.974 205 Q CA 1.589 57.383 55.803 -0.014 0.000 0.918 205 Q CB -0.549 28.192 28.738 0.006 0.000 0.980 205 Q HN 0.663 nan 8.270 nan 0.000 0.505 206 T N -2.706 111.829 114.554 -0.032 0.000 3.316 206 T HA 0.478 5.123 4.350 0.492 0.000 0.253 206 T C -0.371 174.310 174.700 -0.032 0.000 0.995 206 T CA -0.420 61.661 62.100 -0.031 0.000 1.031 206 T CB 0.276 69.127 68.868 -0.028 0.000 1.125 206 T HN -0.019 nan 8.240 nan 0.000 0.539 207 T N 0.750 115.281 114.554 -0.038 0.000 2.840 207 T HA 0.752 5.397 4.350 0.492 0.000 0.317 207 T C -0.696 173.976 174.700 -0.047 0.000 1.401 207 T CA -0.730 61.347 62.100 -0.037 0.000 1.028 207 T CB 1.584 70.432 68.868 -0.033 0.000 1.317 207 T HN 0.517 nan 8.240 nan 0.000 0.495 208 A N 0.000 122.794 122.820 -0.043 0.000 2.254 208 A HA 0.000 4.615 4.320 0.492 0.000 0.244 208 A CA 0.000 52.007 52.037 -0.051 0.000 0.836 208 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486