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 3jqf_1_B DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE XNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.540 176.600 -0.099 0.000 1.382 2 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 2 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 3 A N 4.755 127.501 122.820 -0.123 0.000 2.440 3 A HA 0.581 3.289 4.320 -2.687 0.000 0.251 3 A C -2.152 175.298 177.584 -0.223 0.000 1.089 3 A CA -0.860 51.058 52.037 -0.198 0.000 0.779 3 A CB -0.109 18.763 19.000 -0.214 0.000 1.022 3 A HN 0.411 nan 8.150 nan 0.000 0.492 4 P HA 0.430 nan 4.420 nan 0.000 0.275 4 P C -0.538 176.657 177.300 -0.174 0.000 1.266 4 P CA -0.068 62.869 63.100 -0.271 0.000 0.793 4 P CB 1.010 32.438 31.700 -0.453 0.000 1.074 5 A N -0.113 122.713 122.820 0.010 0.000 2.435 5 A HA 0.754 3.462 4.320 -2.687 0.000 0.304 5 A C -1.058 176.644 177.584 0.197 0.000 1.064 5 A CA -0.622 51.437 52.037 0.038 0.000 0.727 5 A CB 1.502 20.501 19.000 -0.002 0.000 1.284 5 A HN 0.600 nan 8.150 nan 0.000 0.415 6 A N 0.945 123.857 122.820 0.153 0.000 2.414 6 A HA 0.723 3.431 4.320 -2.687 0.000 0.306 6 A C -1.053 176.587 177.584 0.095 0.000 1.054 6 A CA -0.482 51.599 52.037 0.072 0.000 0.724 6 A CB 1.456 20.378 19.000 -0.129 0.000 1.267 6 A HN 1.207 nan 8.150 nan 0.000 0.418 7 V N 1.988 121.952 119.914 0.083 0.000 2.435 7 V HA 0.502 3.010 4.120 -2.687 0.000 0.290 7 V C -0.502 175.615 176.094 0.038 0.000 1.030 7 V CA -0.354 62.001 62.300 0.092 0.000 0.881 7 V CB 1.543 33.428 31.823 0.103 0.000 0.983 7 V HN 0.648 nan 8.190 nan 0.000 0.445 8 V N 4.154 124.107 119.914 0.065 0.000 2.407 8 V HA 0.412 2.919 4.120 -2.687 0.000 0.291 8 V C 0.338 176.499 176.094 0.112 0.000 1.018 8 V CA -0.608 61.722 62.300 0.049 0.000 0.842 8 V CB 2.003 33.847 31.823 0.036 0.000 0.996 8 V HN 1.003 nan 8.190 nan 0.000 0.426 9 T N 0.789 115.392 114.554 0.082 0.000 2.910 9 T HA 0.532 3.270 4.350 -2.687 0.000 0.293 9 T C 1.031 175.893 174.700 0.271 0.000 1.015 9 T CA 0.365 62.569 62.100 0.174 0.000 1.094 9 T CB 1.354 70.174 68.868 -0.079 0.000 0.968 9 T HN 1.972 nan 8.240 nan 0.000 0.521 10 G N 1.070 110.170 108.800 0.500 0.000 2.338 10 G HA2 -0.022 2.325 3.960 -2.687 0.000 0.296 10 G HA3 -0.022 2.325 3.960 -2.687 0.000 0.296 10 G C 0.658 175.649 174.900 0.151 0.000 1.040 10 G CA 0.017 45.269 45.100 0.254 0.000 1.004 10 G HN 1.545 nan 8.290 nan 0.000 0.509 11 A N -0.931 121.976 122.820 0.145 0.000 2.275 11 A HA 0.709 3.417 4.320 -2.687 0.000 0.212 11 A C 2.361 179.979 177.584 0.058 0.000 1.201 11 A CA 1.273 53.365 52.037 0.092 0.000 0.843 11 A CB -0.094 18.965 19.000 0.097 0.000 0.873 11 A HN 1.728 nan 8.150 nan 0.000 0.492 12 A N 0.091 122.945 122.820 0.057 0.000 1.969 12 A HA 0.112 2.819 4.320 -2.687 0.000 0.218 12 A C 1.099 178.682 177.584 -0.002 0.000 1.169 12 A CA 1.070 53.113 52.037 0.008 0.000 0.635 12 A CB 0.038 19.029 19.000 -0.015 0.000 0.810 12 A HN 0.471 nan 8.150 nan 0.000 0.445 13 K N -2.815 117.595 120.400 0.015 0.000 2.495 13 K HA 0.596 3.304 4.320 -2.687 0.000 0.268 13 K C -0.101 176.504 176.600 0.008 0.000 1.008 13 K CA -1.055 55.236 56.287 0.006 0.000 0.882 13 K CB 1.756 34.259 32.500 0.005 0.000 1.443 13 K HN 0.211 nan 8.250 nan 0.000 0.447 14 R N -0.374 120.125 120.500 -0.001 0.000 3.910 14 R HA -0.304 2.423 4.340 -2.687 0.000 0.415 14 R C 1.561 177.857 176.300 -0.008 0.000 0.241 14 R CA 1.619 57.715 56.100 -0.007 0.000 1.327 14 R CB -1.595 28.700 30.300 -0.009 0.000 1.012 14 R HN 0.651 nan 8.270 nan 0.000 0.557 15 I N 0.418 120.980 120.570 -0.014 0.000 2.252 15 I HA -0.162 2.396 4.170 -2.687 0.000 0.245 15 I C 2.503 178.617 176.117 -0.004 0.000 1.102 15 I CA 1.805 63.096 61.300 -0.015 0.000 1.385 15 I CB -0.597 37.386 38.000 -0.029 0.000 1.064 15 I HN 0.756 nan 8.210 nan 0.000 0.414 16 G N 0.539 109.345 108.800 0.010 0.000 2.422 16 G HA2 -0.265 2.083 3.960 -2.687 0.000 0.218 16 G HA3 -0.265 2.083 3.960 -2.687 0.000 0.218 16 G C 1.788 176.699 174.900 0.019 0.000 1.146 16 G CA 0.550 45.663 45.100 0.022 0.000 0.769 16 G HN 0.283 nan 8.290 nan 0.000 0.547 17 R N 0.475 120.983 120.500 0.014 0.000 2.075 17 R HA 0.067 2.794 4.340 -2.687 0.000 0.232 17 R C 2.834 179.135 176.300 0.002 0.000 1.126 17 R CA 1.400 57.505 56.100 0.007 0.000 0.963 17 R CB -0.365 29.935 30.300 -0.001 0.000 0.858 17 R HN 0.265 nan 8.270 nan 0.000 0.435 18 A N 1.132 123.952 122.820 -0.001 0.000 1.933 18 A HA -0.121 2.586 4.320 -2.687 0.000 0.218 18 A C 2.133 179.717 177.584 0.000 0.000 1.175 18 A CA 1.332 53.368 52.037 -0.001 0.000 0.628 18 A CB -0.470 18.527 19.000 -0.004 0.000 0.814 18 A HN 0.359 nan 8.150 nan 0.000 0.444 19 I N -0.153 120.414 120.570 -0.006 0.000 2.127 19 I HA -0.311 2.247 4.170 -2.687 0.000 0.241 19 I C 2.999 179.107 176.117 -0.016 0.000 1.075 19 I CA 1.197 62.487 61.300 -0.017 0.000 1.334 19 I CB -0.440 37.544 38.000 -0.027 0.000 1.040 19 I HN 0.353 nan 8.210 nan 0.000 0.405 20 A N 0.421 123.241 122.820 -0.001 0.000 1.908 20 A HA -0.162 2.545 4.320 -2.687 0.000 0.218 20 A C 2.455 180.062 177.584 0.039 0.000 1.181 20 A CA 1.910 53.955 52.037 0.014 0.000 0.627 20 A CB -1.022 17.992 19.000 0.023 0.000 0.818 20 A HN 0.252 nan 8.150 nan 0.000 0.445 21 V N 0.107 120.037 119.914 0.027 0.000 2.295 21 V HA -0.259 2.249 4.120 -2.687 0.000 0.246 21 V C 2.494 178.637 176.094 0.082 0.000 1.049 21 V CA 2.327 64.654 62.300 0.046 0.000 1.024 21 V CB -0.590 31.244 31.823 0.019 0.000 0.648 21 V HN 0.522 nan 8.190 nan 0.000 0.447 22 K N -0.468 119.960 120.400 0.047 0.000 2.097 22 K HA -0.053 2.655 4.320 -2.687 0.000 0.205 22 K C 2.132 178.767 176.600 0.057 0.000 1.050 22 K CA 1.108 57.423 56.287 0.046 0.000 0.938 22 K CB -0.255 32.259 32.500 0.024 0.000 0.718 22 K HN 0.358 nan 8.250 nan 0.000 0.442 23 L N 0.283 121.520 121.223 0.024 0.000 2.017 23 L HA -0.236 2.492 4.340 -2.687 0.000 0.208 23 L C 2.740 179.711 176.870 0.167 0.000 1.073 23 L CA 1.324 56.163 54.840 -0.002 0.000 0.745 23 L CB -0.602 41.344 42.059 -0.189 0.000 0.894 23 L HN 0.375 nan 8.230 nan 0.000 0.432 24 H N 0.360 119.462 119.070 0.053 0.000 2.353 24 H HA -0.183 2.761 4.556 -2.688 0.000 0.300 24 H C 2.158 177.517 175.328 0.051 0.000 1.090 24 H CA 1.889 57.969 56.048 0.054 0.000 1.327 24 H CB 0.202 29.978 29.762 0.022 0.000 1.383 24 H HN 0.457 nan 8.280 nan 0.000 0.508 25 Q N -0.503 119.368 119.800 0.120 0.000 2.170 25 Q HA -0.087 2.641 4.340 -2.687 0.000 0.203 25 Q C 1.974 177.984 176.000 0.017 0.000 0.976 25 Q CA 1.772 57.608 55.803 0.055 0.000 0.858 25 Q CB 0.119 28.902 28.738 0.074 0.000 0.907 25 Q HN 0.388 nan 8.270 nan 0.000 0.433 26 T N -1.248 113.344 114.554 0.064 0.000 3.085 26 T HA 0.087 2.824 4.350 -2.687 0.000 0.263 26 T C 1.115 175.822 174.700 0.011 0.000 1.127 26 T CA 0.924 63.073 62.100 0.081 0.000 1.103 26 T CB 0.274 69.256 68.868 0.190 0.000 0.921 26 T HN 0.600 nan 8.240 nan 0.000 0.510 27 G N 0.042 108.810 108.800 -0.053 0.000 2.205 27 G HA2 -0.170 2.177 3.960 -2.687 0.000 0.180 27 G HA3 -0.170 2.177 3.960 -2.687 0.000 0.180 27 G C -0.158 174.590 174.900 -0.254 0.000 1.004 27 G CA -0.777 44.209 45.100 -0.188 0.000 0.670 27 G HN 0.464 nan 8.290 nan 0.000 0.496 28 Y N 1.314 121.505 120.300 -0.180 0.000 2.304 28 Y HA 0.624 3.559 4.550 -2.692 0.000 0.327 28 Y C 1.467 177.223 175.900 -0.239 0.000 1.209 28 Y CA -0.244 57.750 58.100 -0.176 0.000 1.299 28 Y CB 0.602 39.002 38.460 -0.101 0.000 1.249 28 Y HN 0.100 nan 8.280 nan 0.000 0.519 29 R N 1.167 121.540 120.500 -0.211 0.000 2.500 29 R HA 0.620 3.348 4.340 -2.687 0.000 0.275 29 R C -1.274 174.841 176.300 -0.309 0.000 1.051 29 R CA -0.702 55.112 56.100 -0.478 0.000 1.088 29 R CB 0.961 30.503 30.300 -1.263 0.000 1.063 29 R HN 0.363 nan 8.270 nan 0.000 0.511 30 V N 2.369 122.215 119.914 -0.113 0.000 2.709 30 V HA 0.277 2.785 4.120 -2.687 0.000 0.308 30 V C -0.471 175.828 176.094 0.341 0.000 1.062 30 V CA -0.930 61.448 62.300 0.129 0.000 0.901 30 V CB 2.246 34.144 31.823 0.125 0.000 1.003 30 V HN 0.434 nan 8.190 nan 0.000 0.425 31 V N 5.548 125.655 119.914 0.321 0.000 2.364 31 V HA 0.428 2.936 4.120 -2.687 0.000 0.272 31 V C -0.024 176.188 176.094 0.197 0.000 1.036 31 V CA -0.232 62.231 62.300 0.272 0.000 0.880 31 V CB 1.315 33.274 31.823 0.227 0.000 0.991 31 V HN 0.684 nan 8.190 nan 0.000 0.460 32 I N 5.827 126.508 120.570 0.185 0.000 2.276 32 I HA 0.221 2.779 4.170 -2.687 0.000 0.290 32 I C 0.582 176.829 176.117 0.216 0.000 1.109 32 I CA -0.132 61.269 61.300 0.168 0.000 1.229 32 I CB 0.031 38.105 38.000 0.123 0.000 1.452 32 I HN 0.665 nan 8.210 nan 0.000 0.497 33 H N 7.898 127.049 119.070 0.134 0.000 2.652 33 H HA 0.245 3.188 4.556 -2.688 0.000 0.349 33 H C -1.416 174.027 175.328 0.190 0.000 1.099 33 H CA 0.020 56.134 56.048 0.111 0.000 1.417 33 H CB 1.002 30.792 29.762 0.047 0.000 1.457 33 H HN 0.557 nan 8.280 nan 0.000 0.568 34 Y N 2.170 121.929 120.300 -0.903 0.000 2.644 34 Y HA 0.276 3.213 4.550 -2.688 0.000 0.338 34 Y C 0.163 175.759 175.900 -0.507 0.000 1.119 34 Y CA -0.924 56.821 58.100 -0.591 0.000 1.060 34 Y CB 1.161 39.494 38.460 -0.212 0.000 1.294 34 Y HN 0.704 nan 8.280 nan 0.000 0.472 35 H N 0.054 119.011 119.070 -0.187 0.000 2.302 35 H HA 0.271 3.214 4.556 -2.688 0.000 0.252 35 H C 0.061 175.447 175.328 0.097 0.000 1.017 35 H CA 0.378 56.367 56.048 -0.099 0.000 1.404 35 H CB 0.630 30.414 29.762 0.038 0.000 1.394 35 H HN 0.717 nan 8.280 nan 0.000 0.560 36 N N 0.468 119.104 118.700 -0.105 0.000 2.322 36 N HA 0.034 3.162 4.740 -2.687 0.000 0.181 36 N C 0.007 175.541 175.510 0.040 0.000 1.088 36 N CA 0.251 53.231 53.050 -0.116 0.000 0.885 36 N CB 0.768 39.133 38.487 -0.203 0.000 1.013 36 N HN 0.051 nan 8.380 nan 0.000 0.472 37 S N 1.134 116.891 115.700 0.095 0.000 3.812 37 S HA 0.354 3.211 4.470 -2.687 0.000 0.195 37 S C 1.333 175.728 174.600 -0.342 0.000 1.460 37 S CA -0.402 57.762 58.200 -0.059 0.000 1.052 37 S CB 0.466 63.648 63.200 -0.030 0.000 1.385 37 S HN 0.304 nan 8.310 nan 0.000 0.490 38 A N 1.807 124.387 122.820 -0.401 0.000 1.877 38 A HA -0.149 2.559 4.320 -2.687 0.000 0.216 38 A C 2.046 179.338 177.584 -0.486 0.000 1.186 38 A CA 1.471 53.038 52.037 -0.783 0.000 0.620 38 A CB -0.412 18.405 19.000 -0.305 0.000 0.822 38 A HN 0.624 nan 8.150 nan 0.000 0.443 39 E N -0.249 119.797 120.200 -0.257 0.000 2.051 39 E HA -0.139 2.598 4.350 -2.687 0.000 0.192 39 E C 2.132 178.630 176.600 -0.169 0.000 0.991 39 E CA 1.164 57.462 56.400 -0.171 0.000 0.799 39 E CB -0.265 29.371 29.700 -0.106 0.000 0.748 39 E HN 0.540 nan 8.360 nan 0.000 0.449 40 A N 0.981 123.701 122.820 -0.168 0.000 1.930 40 A HA -0.072 2.636 4.320 -2.687 0.000 0.217 40 A C 2.369 179.861 177.584 -0.153 0.000 1.175 40 A CA 1.684 53.644 52.037 -0.128 0.000 0.627 40 A CB -0.747 18.197 19.000 -0.093 0.000 0.815 40 A HN 0.414 nan 8.150 nan 0.000 0.443 41 A N -0.509 122.155 122.820 -0.260 0.000 1.877 41 A HA -0.039 2.668 4.320 -2.687 0.000 0.216 41 A C 2.237 179.719 177.584 -0.170 0.000 1.186 41 A CA 1.906 53.798 52.037 -0.242 0.000 0.620 41 A CB -0.988 17.712 19.000 -0.501 0.000 0.822 41 A HN 0.396 nan 8.150 nan 0.000 0.443 42 V N -0.458 119.330 119.914 -0.210 0.000 2.358 42 V HA -0.198 2.309 4.120 -2.687 0.000 0.246 42 V C 2.809 178.853 176.094 -0.082 0.000 1.047 42 V CA 2.228 64.456 62.300 -0.121 0.000 1.035 42 V CB -0.703 31.046 31.823 -0.123 0.000 0.658 42 V HN 0.677 nan 8.190 nan 0.000 0.452 43 S N -0.077 115.570 115.700 -0.089 0.000 2.359 43 S HA -0.228 2.630 4.470 -2.687 0.000 0.224 43 S C 1.973 176.538 174.600 -0.059 0.000 1.035 43 S CA 2.203 60.364 58.200 -0.065 0.000 1.018 43 S CB -0.363 62.799 63.200 -0.063 0.000 0.876 43 S HN 0.447 nan 8.310 nan 0.000 0.448 44 L N 1.828 123.012 121.223 -0.065 0.000 2.017 44 L HA 0.125 2.853 4.340 -2.687 0.000 0.208 44 L C 2.506 179.334 176.870 -0.069 0.000 1.073 44 L CA 2.220 57.023 54.840 -0.062 0.000 0.745 44 L CB -1.334 40.694 42.059 -0.052 0.000 0.894 44 L HN 0.309 nan 8.230 nan 0.000 0.432 45 A N -0.559 122.231 122.820 -0.050 0.000 1.883 45 A HA -0.263 2.445 4.320 -2.687 0.000 0.217 45 A C 2.022 179.583 177.584 -0.038 0.000 1.186 45 A CA 2.097 54.115 52.037 -0.032 0.000 0.624 45 A CB -1.038 17.964 19.000 0.004 0.000 0.822 45 A HN 0.564 nan 8.150 nan 0.000 0.444 46 D N -0.805 119.575 120.400 -0.034 0.000 2.117 46 D HA -0.159 2.868 4.640 -2.687 0.000 0.197 46 D C 1.912 178.191 176.300 -0.034 0.000 0.987 46 D CA 1.456 55.441 54.000 -0.025 0.000 0.829 46 D CB -0.387 40.398 40.800 -0.024 0.000 0.961 46 D HN 0.738 nan 8.370 nan 0.000 0.460 47 E N 0.346 120.516 120.200 -0.050 0.000 2.058 47 E HA -0.162 2.576 4.350 -2.687 0.000 0.194 47 E C 2.264 178.812 176.600 -0.086 0.000 0.997 47 E CA 0.709 57.076 56.400 -0.055 0.000 0.801 47 E CB -0.103 29.563 29.700 -0.057 0.000 0.746 47 E HN 0.232 nan 8.360 nan 0.000 0.450 48 L N 0.858 121.979 121.223 -0.170 0.000 2.046 48 L HA -0.167 2.560 4.340 -2.687 0.000 0.208 48 L C 2.295 179.081 176.870 -0.140 0.000 1.077 48 L CA 0.843 55.459 54.840 -0.374 0.000 0.747 48 L CB -0.540 41.115 42.059 -0.672 0.000 0.896 48 L HN 0.174 nan 8.230 nan 0.000 0.432 49 N N 0.304 118.977 118.700 -0.045 0.000 2.331 49 N HA -0.166 2.962 4.740 -2.687 0.000 0.180 49 N C 1.750 177.285 175.510 0.042 0.000 1.019 49 N CA 0.926 53.999 53.050 0.038 0.000 0.881 49 N CB -0.030 38.482 38.487 0.043 0.000 0.972 49 N HN 0.332 nan 8.380 nan 0.000 0.435 50 K N 1.208 121.619 120.400 0.019 0.000 2.057 50 K HA -0.152 2.555 4.320 -2.687 0.000 0.206 50 K C 1.837 178.462 176.600 0.041 0.000 1.050 50 K CA 1.156 57.456 56.287 0.023 0.000 0.935 50 K CB 0.086 32.591 32.500 0.008 0.000 0.715 50 K HN -0.057 nan 8.250 nan 0.000 0.439 51 E N 0.480 120.715 120.200 0.059 0.000 2.051 51 E HA -0.088 2.649 4.350 -2.687 0.000 0.192 51 E C -0.264 176.403 176.600 0.111 0.000 0.991 51 E CA 1.310 57.770 56.400 0.101 0.000 0.799 51 E CB 0.306 30.108 29.700 0.169 0.000 0.748 51 E HN 0.114 nan 8.360 nan 0.000 0.449 52 R N 0.114 120.704 120.500 0.150 0.000 2.510 52 R HA 0.331 3.058 4.340 -2.687 0.000 0.294 52 R C -1.125 175.241 176.300 0.110 0.000 1.056 52 R CA -0.376 55.788 56.100 0.106 0.000 0.918 52 R CB 2.073 32.416 30.300 0.072 0.000 1.187 52 R HN -0.011 nan 8.270 nan 0.000 0.437 53 S N 2.184 117.928 115.700 0.073 0.000 2.558 53 S HA -0.060 2.798 4.470 -2.687 0.000 0.288 53 S C 0.811 175.469 174.600 0.097 0.000 1.318 53 S CA -0.112 58.132 58.200 0.074 0.000 1.056 53 S CB 0.261 63.493 63.200 0.054 0.000 0.853 53 S HN 0.827 nan 8.310 nan 0.000 0.505 54 N N 0.512 119.282 118.700 0.117 0.000 2.727 54 N HA -0.184 2.943 4.740 -2.687 0.000 0.249 54 N C 0.545 176.203 175.510 0.248 0.000 1.048 54 N CA 1.176 54.328 53.050 0.171 0.000 0.714 54 N CB -1.293 37.279 38.487 0.142 0.000 0.959 54 N HN 0.896 nan 8.380 nan 0.000 0.544 55 T N -3.952 110.732 114.554 0.217 0.000 3.040 55 T HA 0.668 3.405 4.350 -2.687 0.000 0.266 55 T C 0.299 175.116 174.700 0.194 0.000 1.005 55 T CA 0.271 62.458 62.100 0.146 0.000 0.906 55 T CB 0.646 69.617 68.868 0.170 0.000 1.082 55 T HN 0.574 nan 8.240 nan 0.000 0.531 56 A N 1.250 124.249 122.820 0.298 0.000 2.455 56 A HA 0.803 3.510 4.320 -2.687 0.000 0.300 56 A C -0.682 177.070 177.584 0.281 0.000 1.040 56 A CA -0.719 51.486 52.037 0.279 0.000 0.697 56 A CB 1.842 20.889 19.000 0.079 0.000 1.265 56 A HN 0.998 nan 8.150 nan 0.000 0.407 57 V N 0.207 120.290 119.914 0.282 0.000 3.078 57 V HA 0.937 3.445 4.120 -2.687 0.000 0.311 57 V C -0.081 176.098 176.094 0.142 0.000 1.138 57 V CA -0.474 61.911 62.300 0.142 0.000 1.007 57 V CB 1.175 33.010 31.823 0.021 0.000 1.045 57 V HN 1.824 nan 8.190 nan 0.000 0.432 58 V N -0.120 119.870 119.914 0.127 0.000 2.850 58 V HA 0.880 3.387 4.120 -2.687 0.000 0.315 58 V C -0.157 176.047 176.094 0.182 0.000 1.064 58 V CA -0.397 62.019 62.300 0.193 0.000 0.979 58 V CB 1.301 33.264 31.823 0.235 0.000 1.039 58 V HN 1.585 nan 8.190 nan 0.000 0.452 59 C N 4.548 123.952 119.300 0.174 0.000 2.679 59 C HA 0.442 3.289 4.460 -2.687 0.000 0.354 59 C C -0.525 174.352 174.990 -0.188 0.000 1.067 59 C CA -0.329 58.720 59.018 0.052 0.000 1.317 59 C CB 0.803 28.606 27.740 0.104 0.000 1.843 59 C HN 1.096 nan 8.230 nan 0.000 0.459 60 Q N 3.235 122.821 119.800 -0.356 0.000 2.261 60 Q HA 0.711 3.438 4.340 -2.687 0.000 0.252 60 Q C -0.496 175.371 176.000 -0.223 0.000 0.915 60 Q CA 0.322 55.699 55.803 -0.711 0.000 0.915 60 Q CB 1.729 30.082 28.738 -0.641 0.000 1.204 60 Q HN 1.048 nan 8.270 nan 0.000 0.421 61 A N 3.663 126.416 122.820 -0.111 0.000 2.582 61 A HA 0.288 2.996 4.320 -2.687 0.000 0.297 61 A C -1.589 176.086 177.584 0.151 0.000 1.059 61 A CA -0.792 51.298 52.037 0.088 0.000 0.705 61 A CB 1.264 20.336 19.000 0.119 0.000 1.279 61 A HN 0.672 nan 8.150 nan 0.000 0.404 62 D N 1.605 122.018 120.400 0.020 0.000 2.277 62 D HA 0.453 3.480 4.640 -2.687 0.000 0.249 62 D C 0.346 176.558 176.300 -0.147 0.000 1.134 62 D CA -0.072 53.778 54.000 -0.250 0.000 0.863 62 D CB 0.893 41.595 40.800 -0.162 0.000 1.143 62 D HN 0.384 nan 8.370 nan 0.000 0.458 63 L N 2.770 123.891 121.223 -0.170 0.000 2.700 63 L HA 0.139 2.866 4.340 -2.687 0.000 0.234 63 L C 0.717 177.548 176.870 -0.065 0.000 1.156 63 L CA -0.162 54.623 54.840 -0.091 0.000 0.946 63 L CB 0.071 42.080 42.059 -0.083 0.000 1.216 63 L HN 0.299 nan 8.230 nan 0.000 0.493 64 T N 0.950 115.454 114.554 -0.084 0.000 2.946 64 T HA -0.111 2.627 4.350 -2.687 0.000 0.312 64 T C 0.556 175.250 174.700 -0.011 0.000 1.066 64 T CA 0.199 62.282 62.100 -0.029 0.000 1.138 64 T CB 0.262 69.118 68.868 -0.021 0.000 1.014 64 T HN 0.277 nan 8.240 nan 0.000 0.544 65 N N 1.632 120.336 118.700 0.005 0.000 2.458 65 N HA 0.169 3.297 4.740 -2.687 0.000 0.258 65 N C -0.171 175.345 175.510 0.011 0.000 1.219 65 N CA 0.123 53.179 53.050 0.010 0.000 0.902 65 N CB 0.305 38.799 38.487 0.011 0.000 1.076 65 N HN 0.812 nan 8.380 nan 0.000 0.455 66 S N 1.740 117.447 115.700 0.012 0.000 2.656 66 S HA 0.040 2.898 4.470 -2.687 0.000 0.265 66 S C 0.681 175.289 174.600 0.014 0.000 1.110 66 S CA -0.808 57.399 58.200 0.012 0.000 0.821 66 S CB 0.313 63.519 63.200 0.010 0.000 1.099 66 S HN 0.735 nan 8.310 nan 0.000 0.471 67 N N 0.929 119.637 118.700 0.012 0.000 2.205 67 N HA -0.148 2.980 4.740 -2.687 0.000 0.186 67 N C 1.714 177.231 175.510 0.012 0.000 1.015 67 N CA 2.223 55.281 53.050 0.013 0.000 0.862 67 N CB -1.075 37.418 38.487 0.010 0.000 0.986 67 N HN 1.277 nan 8.380 nan 0.000 0.429 68 V N -2.649 117.271 119.914 0.010 0.000 3.608 68 V HA 0.175 2.682 4.120 -2.687 0.000 0.269 68 V C 2.234 178.331 176.094 0.006 0.000 1.245 68 V CA 0.049 62.353 62.300 0.008 0.000 1.138 68 V CB -0.761 31.067 31.823 0.007 0.000 0.841 68 V HN 0.075 nan 8.190 nan 0.000 0.451 69 L N 1.567 122.795 121.223 0.008 0.000 2.042 69 L HA 0.060 2.788 4.340 -2.687 0.000 0.210 69 L C -0.006 176.868 176.870 0.006 0.000 1.076 69 L CA 2.489 57.332 54.840 0.005 0.000 0.749 69 L CB -1.584 40.482 42.059 0.011 0.000 0.893 69 L HN 0.276 nan 8.230 nan 0.000 0.432 70 P HA -0.185 nan 4.420 nan 0.000 0.216 70 P C 1.552 178.848 177.300 -0.007 0.000 1.153 70 P CA 2.167 65.272 63.100 0.008 0.000 0.858 70 P CB -0.215 31.497 31.700 0.019 0.000 0.789 71 A N -0.804 122.014 122.820 -0.004 0.000 1.898 71 A HA -0.151 2.556 4.320 -2.687 0.000 0.216 71 A C 2.349 179.929 177.584 -0.008 0.000 1.181 71 A CA 2.048 54.081 52.037 -0.007 0.000 0.620 71 A CB -1.504 17.493 19.000 -0.004 0.000 0.819 71 A HN 0.120 nan 8.150 nan 0.000 0.442 72 S N -0.670 115.026 115.700 -0.007 0.000 2.359 72 S HA -0.215 2.642 4.470 -2.687 0.000 0.224 72 S C 1.958 176.548 174.600 -0.017 0.000 1.035 72 S CA 1.528 59.722 58.200 -0.009 0.000 1.018 72 S CB -0.736 62.457 63.200 -0.011 0.000 0.876 72 S HN 0.726 nan 8.310 nan 0.000 0.448 73 C N 1.811 121.096 119.300 -0.026 0.000 2.429 73 C HA -0.051 2.796 4.460 -2.687 0.000 0.277 73 C C 2.584 177.564 174.990 -0.016 0.000 1.262 73 C CA 0.428 59.425 59.018 -0.035 0.000 1.733 73 C CB -1.347 26.367 27.740 -0.044 0.000 2.010 73 C HN 0.640 nan 8.230 nan 0.000 0.483 74 E N 0.946 121.136 120.200 -0.017 0.000 2.070 74 E HA -0.292 2.445 4.350 -2.687 0.000 0.197 74 E C 1.993 178.597 176.600 0.007 0.000 1.004 74 E CA 1.697 58.090 56.400 -0.012 0.000 0.805 74 E CB -0.265 29.421 29.700 -0.024 0.000 0.744 74 E HN 0.631 nan 8.360 nan 0.000 0.451 75 E N 1.221 121.424 120.200 0.006 0.000 2.106 75 E HA -0.157 2.581 4.350 -2.687 0.000 0.192 75 E C 1.858 178.478 176.600 0.034 0.000 0.984 75 E CA 0.962 57.371 56.400 0.016 0.000 0.806 75 E CB -0.191 29.514 29.700 0.009 0.000 0.750 75 E HN 0.271 nan 8.360 nan 0.000 0.458 76 I N 0.378 120.966 120.570 0.030 0.000 2.163 76 I HA -0.264 2.294 4.170 -2.687 0.000 0.243 76 I C 1.963 178.130 176.117 0.084 0.000 1.085 76 I CA 0.723 62.050 61.300 0.046 0.000 1.347 76 I CB -0.322 37.679 38.000 0.002 0.000 1.044 76 I HN 0.206 nan 8.210 nan 0.000 0.408 77 I N 0.796 121.426 120.570 0.101 0.000 2.226 77 I HA -0.262 2.295 4.170 -2.687 0.000 0.245 77 I C 2.209 178.480 176.117 0.256 0.000 1.100 77 I CA 1.587 63.000 61.300 0.188 0.000 1.374 77 I CB -1.660 36.457 38.000 0.195 0.000 1.057 77 I HN 0.317 nan 8.210 nan 0.000 0.413 78 N N 0.906 119.704 118.700 0.164 0.000 2.166 78 N HA -0.124 3.004 4.740 -2.687 0.000 0.186 78 N C 2.030 177.627 175.510 0.145 0.000 1.019 78 N CA 1.271 54.413 53.050 0.154 0.000 0.856 78 N CB -0.287 38.228 38.487 0.047 0.000 0.993 78 N HN 0.229 nan 8.380 nan 0.000 0.426 79 S N -0.011 115.740 115.700 0.086 0.000 2.370 79 S HA -0.153 2.705 4.470 -2.687 0.000 0.226 79 S C 2.245 176.836 174.600 -0.016 0.000 1.033 79 S CA 0.867 59.083 58.200 0.027 0.000 1.011 79 S CB -0.541 62.675 63.200 0.026 0.000 0.852 79 S HN 0.533 nan 8.310 nan 0.000 0.457 80 C N 0.833 120.160 119.300 0.044 0.000 2.429 80 C HA -0.045 2.802 4.460 -2.687 0.000 0.277 80 C C 2.246 177.190 174.990 -0.077 0.000 1.262 80 C CA 0.497 59.520 59.018 0.009 0.000 1.733 80 C CB -1.688 26.079 27.740 0.045 0.000 2.010 80 C HN 0.581 nan 8.230 nan 0.000 0.483 81 F N 1.054 121.012 119.950 0.014 0.000 2.171 81 F HA -0.063 2.852 4.527 -2.687 0.000 0.300 81 F C 2.705 178.480 175.800 -0.042 0.000 1.090 81 F CA 1.740 59.739 58.000 -0.002 0.000 1.293 81 F CB -0.466 38.521 39.000 -0.022 0.000 1.013 81 F HN 0.169 nan 8.300 nan 0.000 0.486 82 R N -0.175 120.378 120.500 0.089 0.000 2.092 82 R HA -0.060 2.668 4.340 -2.687 0.000 0.231 82 R C 2.397 178.625 176.300 -0.120 0.000 1.119 82 R CA 1.090 57.188 56.100 -0.004 0.000 0.970 82 R CB -0.661 29.629 30.300 -0.016 0.000 0.864 82 R HN 0.283 nan 8.270 nan 0.000 0.440 83 A N 0.070 122.706 122.820 -0.307 0.000 1.897 83 A HA -0.037 2.670 4.320 -2.687 0.000 0.215 83 A C 1.452 178.702 177.584 -0.556 0.000 1.181 83 A CA 1.038 52.672 52.037 -0.671 0.000 0.620 83 A CB -0.103 18.077 19.000 -1.367 0.000 0.821 83 A HN 0.306 nan 8.150 nan 0.000 0.443 84 F N -2.404 117.545 119.950 -0.002 0.000 2.798 84 F HA 0.381 3.297 4.527 -2.685 0.000 0.328 84 F C 1.633 177.411 175.800 -0.036 0.000 1.098 84 F CA 0.285 58.271 58.000 -0.024 0.000 1.172 84 F CB 0.849 39.824 39.000 -0.043 0.000 1.072 84 F HN 0.361 nan 8.300 nan 0.000 0.555 85 G N 2.228 111.096 108.800 0.114 0.000 2.162 85 G HA2 -0.293 2.055 3.960 -2.687 0.000 0.260 85 G HA3 -0.293 2.055 3.960 -2.687 0.000 0.260 85 G C 0.117 175.073 174.900 0.093 0.000 0.976 85 G CA 0.437 45.612 45.100 0.125 0.000 0.655 85 G HN 0.544 nan 8.290 nan 0.000 0.533 86 R N -2.582 117.810 120.500 -0.181 0.000 2.765 86 R HA 0.621 3.349 4.340 -2.687 0.000 0.277 86 R C -1.512 174.313 176.300 -0.791 0.000 1.028 86 R CA -0.465 55.377 56.100 -0.429 0.000 0.860 86 R CB 0.681 30.911 30.300 -0.117 0.000 1.270 86 R HN 0.823 nan 8.270 nan 0.000 0.484 87 C N 1.721 120.548 119.300 -0.789 0.000 2.789 87 C HA 0.392 3.239 4.460 -2.687 0.000 0.367 87 C C -0.319 174.618 174.990 -0.088 0.000 1.062 87 C CA -0.329 58.429 59.018 -0.433 0.000 1.297 87 C CB 0.437 27.819 27.740 -0.598 0.000 1.794 87 C HN 1.025 nan 8.230 nan 0.000 0.474 88 D N 2.109 122.580 120.400 0.118 0.000 2.277 88 D HA 0.193 3.220 4.640 -2.687 0.000 0.209 88 D C 0.129 176.673 176.300 0.407 0.000 0.970 88 D CA 0.830 54.977 54.000 0.245 0.000 0.874 88 D CB 0.505 41.429 40.800 0.207 0.000 0.982 88 D HN 0.382 nan 8.370 nan 0.000 0.504 89 V N 1.161 121.269 119.914 0.323 0.000 2.760 89 V HA 0.406 2.914 4.120 -2.687 0.000 0.309 89 V C -1.454 174.631 176.094 -0.014 0.000 1.077 89 V CA -0.998 61.350 62.300 0.079 0.000 0.910 89 V CB 2.594 34.369 31.823 -0.080 0.000 1.008 89 V HN -0.039 nan 8.190 nan 0.000 0.424 90 L N 5.977 127.025 121.223 -0.291 0.000 2.356 90 L HA 0.784 3.512 4.340 -2.687 0.000 0.277 90 L C -0.875 175.861 176.870 -0.223 0.000 0.996 90 L CA -0.117 54.564 54.840 -0.265 0.000 0.822 90 L CB 1.935 43.701 42.059 -0.487 0.000 1.256 90 L HN 0.424 nan 8.230 nan 0.000 0.413 91 V N 5.139 124.973 119.914 -0.133 0.000 2.350 91 V HA 0.448 2.956 4.120 -2.687 0.000 0.285 91 V C -0.247 175.801 176.094 -0.078 0.000 1.014 91 V CA -0.695 61.541 62.300 -0.107 0.000 0.831 91 V CB 1.133 32.904 31.823 -0.087 0.000 1.000 91 V HN 0.717 nan 8.190 nan 0.000 0.433 92 N N 3.993 122.643 118.700 -0.083 0.000 2.555 92 N HA 0.133 3.261 4.740 -2.687 0.000 0.244 92 N C 0.675 176.165 175.510 -0.034 0.000 1.114 92 N CA 0.099 53.113 53.050 -0.061 0.000 0.963 92 N CB 1.060 39.508 38.487 -0.066 0.000 1.276 92 N HN 0.783 nan 8.380 nan 0.000 0.510 93 N N 1.399 120.094 118.700 -0.009 0.000 2.516 93 N HA 0.070 3.198 4.740 -2.687 0.000 0.197 93 N C 0.208 175.743 175.510 0.042 0.000 1.064 93 N CA -0.172 52.885 53.050 0.011 0.000 0.866 93 N CB 0.297 38.794 38.487 0.018 0.000 1.255 93 N HN 0.392 nan 8.380 nan 0.000 0.447 94 A N 0.265 123.125 122.820 0.067 0.000 2.565 94 A HA 0.402 3.109 4.320 -2.687 0.000 0.237 94 A C -0.008 177.633 177.584 0.095 0.000 1.053 94 A CA 0.446 52.549 52.037 0.110 0.000 0.755 94 A CB -0.087 19.003 19.000 0.150 0.000 0.980 94 A HN 0.281 nan 8.150 nan 0.000 0.506 95 S N 0.822 116.598 115.700 0.127 0.000 2.584 95 S HA 0.567 3.424 4.470 -2.687 0.000 0.280 95 S C -0.516 174.209 174.600 0.209 0.000 1.162 95 S CA 0.056 58.350 58.200 0.155 0.000 0.951 95 S CB 0.717 64.012 63.200 0.159 0.000 1.108 95 S HN 1.988 nan 8.310 nan 0.000 0.464 96 A N 3.602 126.555 122.820 0.222 0.000 2.340 96 A HA 0.837 3.544 4.320 -2.687 0.000 0.268 96 A C -0.738 177.032 177.584 0.310 0.000 1.100 96 A CA -0.386 51.806 52.037 0.258 0.000 0.803 96 A CB 0.201 19.330 19.000 0.214 0.000 1.043 96 A HN 1.370 nan 8.150 nan 0.000 0.488 97 F N 3.334 123.332 119.950 0.081 0.000 2.991 97 F HA 0.551 3.467 4.527 -2.684 0.000 0.355 97 F C -1.537 174.339 175.800 0.128 0.000 1.262 97 F CA -0.499 57.480 58.000 -0.036 0.000 1.127 97 F CB 1.036 39.945 39.000 -0.151 0.000 1.447 97 F HN 0.797 nan 8.300 nan 0.000 0.584 98 Y N 3.985 124.051 120.300 -0.389 0.000 2.662 98 Y HA 0.686 3.624 4.550 -2.687 0.000 0.334 98 Y C -3.271 172.012 175.900 -1.028 0.000 1.185 98 Y CA -2.920 54.841 58.100 -0.565 0.000 1.074 98 Y CB 0.389 38.693 38.460 -0.260 0.000 1.330 98 Y HN 0.228 nan 8.280 nan 0.000 0.458 99 P HA 0.235 nan 4.420 nan 0.000 0.272 99 P C -0.306 176.747 177.300 -0.412 0.000 1.223 99 P CA -0.029 62.359 63.100 -1.187 0.000 0.784 99 P CB 1.090 32.310 31.700 -0.800 0.000 0.923 100 T N -1.482 112.872 114.554 -0.333 0.000 3.305 100 T HA 0.408 3.145 4.350 -2.687 0.000 0.348 100 T C -2.793 171.855 174.700 -0.086 0.000 1.394 100 T CA -2.170 59.856 62.100 -0.123 0.000 1.549 100 T CB -0.150 68.666 68.868 -0.086 0.000 0.962 100 T HN 0.092 nan 8.240 nan 0.000 0.609 101 P HA 0.229 nan 4.420 nan 0.000 0.267 101 P C 0.949 178.239 177.300 -0.016 0.000 1.200 101 P CA -0.500 62.579 63.100 -0.036 0.000 0.772 101 P CB 0.836 32.519 31.700 -0.029 0.000 0.855 102 L N 1.579 122.801 121.223 -0.003 0.000 2.156 102 L HA -0.005 2.723 4.340 -2.687 0.000 0.208 102 L C 1.193 178.063 176.870 0.000 0.000 1.095 102 L CA 0.957 55.797 54.840 0.001 0.000 0.770 102 L CB -0.285 41.778 42.059 0.008 0.000 0.914 102 L HN 0.286 nan 8.230 nan 0.000 0.439 114 K N 2.244 122.607 120.400 -0.061 0.000 2.298 114 K HA 0.430 3.138 4.320 -2.687 0.000 0.280 114 K C 1.006 177.599 176.600 -0.012 0.000 1.032 114 K CA 0.096 56.359 56.287 -0.039 0.000 0.958 114 K CB 0.982 33.447 32.500 -0.058 0.000 0.978 114 K HN 0.294 nan 8.250 nan 0.000 0.472 115 T N -1.159 113.396 114.554 0.001 0.000 2.856 115 T HA -0.024 2.714 4.350 -2.687 0.000 0.306 115 T C 1.315 176.029 174.700 0.022 0.000 1.062 115 T CA -0.773 61.332 62.100 0.008 0.000 1.083 115 T CB 1.141 70.014 68.868 0.009 0.000 0.984 115 T HN 0.311 nan 8.240 nan 0.000 0.542 116 V N 1.758 121.683 119.914 0.018 0.000 2.392 116 V HA -0.161 2.347 4.120 -2.687 0.000 0.249 116 V C 2.798 178.910 176.094 0.029 0.000 1.059 116 V CA 2.444 64.759 62.300 0.025 0.000 1.051 116 V CB -0.961 30.870 31.823 0.013 0.000 0.658 116 V HN 1.032 nan 8.190 nan 0.000 0.455 117 E N -1.155 119.058 120.200 0.022 0.000 2.150 117 E HA -0.186 2.551 4.350 -2.687 0.000 0.193 117 E C 2.008 178.627 176.600 0.032 0.000 0.985 117 E CA 1.747 58.160 56.400 0.021 0.000 0.814 117 E CB -0.957 28.752 29.700 0.014 0.000 0.752 117 E HN 0.569 nan 8.360 nan 0.000 0.466 118 T N 1.695 116.272 114.554 0.040 0.000 2.777 118 T HA -0.131 2.606 4.350 -2.687 0.000 0.266 118 T C 1.945 176.703 174.700 0.096 0.000 1.040 118 T CA 1.595 63.729 62.100 0.056 0.000 1.141 118 T CB -0.118 68.778 68.868 0.048 0.000 0.868 118 T HN 0.274 nan 8.240 nan 0.000 0.444 119 Q N 0.289 120.158 119.800 0.115 0.000 2.061 119 Q HA -0.092 2.636 4.340 -2.687 0.000 0.204 119 Q C 2.558 178.607 176.000 0.082 0.000 0.984 119 Q CA 1.259 57.169 55.803 0.178 0.000 0.846 119 Q CB -0.490 28.348 28.738 0.167 0.000 0.902 119 Q HN 0.334 nan 8.270 nan 0.000 0.421 120 V N 1.129 121.071 119.914 0.046 0.000 2.255 120 V HA -0.327 2.181 4.120 -2.687 0.000 0.247 120 V C 2.327 178.434 176.094 0.022 0.000 1.051 120 V CA 1.987 64.298 62.300 0.019 0.000 1.018 120 V CB -1.080 30.750 31.823 0.011 0.000 0.641 120 V HN 0.443 nan 8.190 nan 0.000 0.445 121 A N -0.631 122.209 122.820 0.033 0.000 1.908 121 A HA -0.270 2.438 4.320 -2.687 0.000 0.218 121 A C 2.176 179.783 177.584 0.039 0.000 1.181 121 A CA 2.125 54.181 52.037 0.030 0.000 0.627 121 A CB -0.474 18.545 19.000 0.032 0.000 0.818 121 A HN 0.664 nan 8.150 nan 0.000 0.445 122 E N -0.464 119.778 120.200 0.071 0.000 2.028 122 E HA -0.080 2.657 4.350 -2.687 0.000 0.190 122 E C 2.042 178.677 176.600 0.059 0.000 0.984 122 E CA 1.125 57.581 56.400 0.093 0.000 0.800 122 E CB -0.237 29.584 29.700 0.202 0.000 0.758 122 E HN 0.606 nan 8.360 nan 0.000 0.448 123 L N 0.765 121.997 121.223 0.015 0.000 2.044 123 L HA -0.133 2.595 4.340 -2.687 0.000 0.205 123 L C 2.350 179.218 176.870 -0.003 0.000 1.075 123 L CA 0.503 55.328 54.840 -0.025 0.000 0.747 123 L CB -0.210 41.778 42.059 -0.119 0.000 0.903 123 L HN 0.178 nan 8.230 nan 0.000 0.435 124 I N -0.048 120.517 120.570 -0.008 0.000 2.353 124 I HA -0.096 2.461 4.170 -2.687 0.000 0.248 124 I C 2.611 178.726 176.117 -0.003 0.000 1.119 124 I CA 1.446 62.737 61.300 -0.014 0.000 1.417 124 I CB -1.958 36.031 38.000 -0.019 0.000 1.078 124 I HN 0.217 nan 8.210 nan 0.000 0.421 125 G N 1.370 110.175 108.800 0.008 0.000 2.433 125 G HA2 -0.269 2.078 3.960 -2.687 0.000 0.216 125 G HA3 -0.269 2.078 3.960 -2.687 0.000 0.216 125 G C 1.761 176.668 174.900 0.011 0.000 1.186 125 G CA 1.801 46.907 45.100 0.011 0.000 0.779 125 G HN 0.461 nan 8.290 nan 0.000 0.543 126 T N -0.701 113.864 114.554 0.019 0.000 2.737 126 T HA -0.099 2.639 4.350 -2.687 0.000 0.265 126 T C 2.046 176.759 174.700 0.021 0.000 1.038 126 T CA 1.439 63.554 62.100 0.025 0.000 1.144 126 T CB -0.309 68.595 68.868 0.061 0.000 0.866 126 T HN 0.204 nan 8.240 nan 0.000 0.434 127 N N 1.243 119.954 118.700 0.017 0.000 2.446 127 N HA 0.282 3.409 4.740 -2.687 0.000 0.179 127 N C 1.579 177.076 175.510 -0.022 0.000 1.054 127 N CA 1.044 54.089 53.050 -0.009 0.000 0.905 127 N CB 0.243 38.699 38.487 -0.051 0.000 0.973 127 N HN 0.677 nan 8.380 nan 0.000 0.448 128 A N 0.015 122.831 122.820 -0.006 0.000 1.786 128 A HA 0.206 2.914 4.320 -2.687 0.000 0.208 128 A C 1.668 179.281 177.584 0.049 0.000 1.787 128 A CA -0.145 51.894 52.037 0.004 0.000 1.125 128 A CB 0.031 19.018 19.000 -0.023 0.000 1.082 128 A HN -0.057 nan 8.150 nan 0.000 0.534 129 I N 1.380 121.975 120.570 0.042 0.000 2.142 129 I HA -0.172 2.386 4.170 -2.687 0.000 0.240 129 I C 2.944 179.148 176.117 0.144 0.000 1.078 129 I CA 1.845 63.202 61.300 0.094 0.000 1.343 129 I CB -1.722 36.307 38.000 0.049 0.000 1.046 129 I HN 0.365 nan 8.210 nan 0.000 0.405 130 A N 1.645 124.502 122.820 0.062 0.000 1.865 130 A HA -0.146 2.562 4.320 -2.687 0.000 0.217 130 A C 0.299 177.891 177.584 0.013 0.000 1.191 130 A CA 1.885 53.934 52.037 0.020 0.000 0.623 130 A CB -2.097 16.885 19.000 -0.029 0.000 0.826 130 A HN 0.273 nan 8.150 nan 0.000 0.444 131 P HA -0.195 nan 4.420 nan 0.000 0.215 131 P C 1.516 178.839 177.300 0.038 0.000 1.157 131 P CA 1.374 64.477 63.100 0.005 0.000 0.874 131 P CB -0.187 31.519 31.700 0.011 0.000 0.790 132 F N 0.183 120.110 119.950 -0.039 0.000 2.069 132 F HA -0.195 2.718 4.527 -2.689 0.000 0.298 132 F C 1.924 177.713 175.800 -0.018 0.000 1.113 132 F CA 1.600 59.584 58.000 -0.027 0.000 1.214 132 F CB -1.040 37.947 39.000 -0.022 0.000 0.978 132 F HN -0.252 nan 8.300 nan 0.000 0.474 133 L N -0.133 120.995 121.223 -0.158 0.000 2.093 133 L HA -0.213 2.514 4.340 -2.687 0.000 0.208 133 L C 2.515 179.261 176.870 -0.207 0.000 1.085 133 L CA 1.070 55.749 54.840 -0.268 0.000 0.755 133 L CB -0.772 41.267 42.059 -0.033 0.000 0.904 133 L HN 0.249 nan 8.230 nan 0.000 0.435 134 L N -0.903 120.248 121.223 -0.119 0.000 2.056 134 L HA -0.188 2.539 4.340 -2.687 0.000 0.207 134 L C 2.653 179.492 176.870 -0.052 0.000 1.078 134 L CA 1.420 56.220 54.840 -0.067 0.000 0.749 134 L CB -0.840 41.180 42.059 -0.064 0.000 0.901 134 L HN 0.248 nan 8.230 nan 0.000 0.433 135 T N -0.208 114.274 114.554 -0.119 0.000 2.665 135 T HA -0.325 2.412 4.350 -2.687 0.000 0.268 135 T C 1.814 176.455 174.700 -0.098 0.000 1.035 135 T CA 2.024 64.059 62.100 -0.109 0.000 1.151 135 T CB -0.241 68.549 68.868 -0.129 0.000 0.862 135 T HN 0.317 nan 8.240 nan 0.000 0.438 136 M N 0.910 120.342 119.600 -0.279 0.000 2.086 136 M HA -0.125 2.742 4.480 -2.687 0.000 0.261 136 M C 2.346 178.564 176.300 -0.136 0.000 1.067 136 M CA 1.647 56.782 55.300 -0.275 0.000 1.116 136 M CB -0.192 32.128 32.600 -0.467 0.000 1.348 136 M HN 0.099 nan 8.290 nan 0.000 0.407 137 S N 0.297 115.938 115.700 -0.099 0.000 2.382 137 S HA -0.146 2.712 4.470 -2.687 0.000 0.228 137 S C 1.514 176.130 174.600 0.027 0.000 1.027 137 S CA 1.495 59.669 58.200 -0.043 0.000 0.991 137 S CB -0.634 62.553 63.200 -0.022 0.000 0.823 137 S HN 0.633 nan 8.310 nan 0.000 0.469 138 F N 2.468 122.385 119.950 -0.055 0.000 2.102 138 F HA -0.128 2.788 4.527 -2.685 0.000 0.298 138 F C 2.328 178.112 175.800 -0.028 0.000 1.105 138 F CA 1.258 59.264 58.000 0.009 0.000 1.239 138 F CB -0.606 38.390 39.000 -0.008 0.000 0.991 138 F HN 0.182 nan 8.300 nan 0.000 0.474 139 A N -0.215 122.675 122.820 0.116 0.000 1.877 139 A HA -0.244 2.463 4.320 -2.687 0.000 0.216 139 A C 2.066 179.511 177.584 -0.231 0.000 1.186 139 A CA 1.696 53.682 52.037 -0.084 0.000 0.620 139 A CB -1.067 17.867 19.000 -0.110 0.000 0.822 139 A HN 0.521 nan 8.150 nan 0.000 0.443 140 Q N -0.305 119.383 119.800 -0.187 0.000 2.181 140 Q HA -0.131 2.597 4.340 -2.687 0.000 0.205 140 Q C 2.020 177.889 176.000 -0.218 0.000 0.980 140 Q CA 1.561 57.249 55.803 -0.192 0.000 0.862 140 Q CB -0.205 28.443 28.738 -0.150 0.000 0.905 140 Q HN 0.488 nan 8.270 nan 0.000 0.429 141 R N -0.087 120.263 120.500 -0.251 0.000 2.236 141 R HA 0.053 2.781 4.340 -2.687 0.000 0.208 141 R C 0.417 176.539 176.300 -0.296 0.000 1.036 141 R CA 0.269 56.147 56.100 -0.370 0.000 1.001 141 R CB 0.062 30.048 30.300 -0.524 0.000 0.896 141 R HN 0.381 nan 8.270 nan 0.000 0.464 154 L N 1.266 122.565 121.223 0.127 0.000 2.292 154 L HA 0.691 3.419 4.340 -2.687 0.000 0.284 154 L C 0.455 177.424 176.870 0.166 0.000 1.065 154 L CA -0.347 54.625 54.840 0.220 0.000 0.806 154 L CB 1.366 43.589 42.059 0.273 0.000 1.175 154 L HN 0.483 nan 8.230 nan 0.000 0.431 155 S N 3.273 119.043 115.700 0.117 0.000 2.565 155 S HA 0.721 3.579 4.470 -2.687 0.000 0.269 155 S C -1.052 173.405 174.600 -0.238 0.000 1.153 155 S CA -0.891 57.283 58.200 -0.043 0.000 0.835 155 S CB 1.685 64.857 63.200 -0.046 0.000 1.122 155 S HN 0.407 nan 8.310 nan 0.000 0.462 156 I N 1.473 121.881 120.570 -0.270 0.000 2.474 156 I HA 0.617 3.174 4.170 -2.687 0.000 0.294 156 I C -1.139 174.862 176.117 -0.195 0.000 1.005 156 I CA -1.147 59.951 61.300 -0.337 0.000 1.113 156 I CB 2.201 39.972 38.000 -0.382 0.000 1.289 156 I HN 0.507 nan 8.210 nan 0.000 0.436 157 V N 5.217 125.028 119.914 -0.171 0.000 2.443 157 V HA 0.378 2.885 4.120 -2.687 0.000 0.293 157 V C -0.483 175.552 176.094 -0.099 0.000 1.021 157 V CA -0.810 61.421 62.300 -0.114 0.000 0.848 157 V CB 1.640 33.405 31.823 -0.098 0.000 0.998 157 V HN 0.626 nan 8.190 nan 0.000 0.424 158 N N 4.495 123.147 118.700 -0.079 0.000 2.438 158 N HA 0.414 3.541 4.740 -2.687 0.000 0.282 158 N C -0.804 174.675 175.510 -0.052 0.000 1.037 158 N CA -0.567 52.444 53.050 -0.064 0.000 0.942 158 N CB 2.105 40.557 38.487 -0.058 0.000 1.136 158 N HN 0.407 nan 8.380 nan 0.000 0.481 159 L N 2.637 123.833 121.223 -0.045 0.000 2.295 159 L HA 0.250 2.977 4.340 -2.687 0.000 0.288 159 L C 0.639 177.483 176.870 -0.043 0.000 1.079 159 L CA -0.078 54.739 54.840 -0.039 0.000 0.830 159 L CB -0.265 41.777 42.059 -0.029 0.000 1.200 159 L HN 0.570 nan 8.230 nan 0.000 0.438 160 C N 2.425 121.694 119.300 -0.052 0.000 2.050 160 C HA 0.546 3.394 4.460 -2.687 0.000 0.222 160 C C 0.422 175.374 174.990 -0.063 0.000 2.975 160 C CA -0.460 58.516 59.018 -0.071 0.000 1.922 160 C CB 1.494 29.187 27.740 -0.079 0.000 2.650 160 C HN 0.782 nan 8.230 nan 0.000 0.318 161 D N -1.345 119.009 120.400 -0.076 0.000 2.861 161 D HA 0.355 3.382 4.640 -2.687 0.000 0.216 161 D C 0.061 176.325 176.300 -0.060 0.000 1.323 161 D CA -0.113 53.855 54.000 -0.052 0.000 0.917 161 D CB 1.540 42.337 40.800 -0.004 0.000 1.582 161 D HN 0.528 nan 8.370 nan 0.000 0.576 162 A N 3.697 126.489 122.820 -0.048 0.000 2.172 162 A HA -0.067 2.641 4.320 -2.687 0.000 0.216 162 A C 1.454 179.027 177.584 -0.017 0.000 1.154 162 A CA 0.887 52.903 52.037 -0.035 0.000 0.701 162 A CB -0.167 18.818 19.000 -0.025 0.000 0.789 162 A HN 0.539 nan 8.150 nan 0.000 0.465 163 M N 0.287 119.882 119.600 -0.008 0.000 2.475 163 M HA 0.082 2.949 4.480 -2.687 0.000 0.261 163 M C 1.564 177.893 176.300 0.049 0.000 1.177 163 M CA 0.202 55.520 55.300 0.029 0.000 0.979 163 M CB -0.409 32.213 32.600 0.037 0.000 1.482 163 M HN 0.356 nan 8.290 nan 0.000 0.484 164 V N -2.013 117.896 119.914 -0.008 0.000 2.759 164 V HA -0.127 2.380 4.120 -2.687 0.000 0.256 164 V C 1.196 177.383 176.094 0.156 0.000 1.080 164 V CA 1.624 63.915 62.300 -0.015 0.000 1.101 164 V CB -0.604 30.976 31.823 -0.404 0.000 0.698 164 V HN 0.240 nan 8.190 nan 0.000 0.477 165 D N 0.027 120.488 120.400 0.102 0.000 2.350 165 D HA 0.113 3.140 4.640 -2.687 0.000 0.213 165 D C 0.864 177.234 176.300 0.117 0.000 1.031 165 D CA 0.504 54.590 54.000 0.144 0.000 0.861 165 D CB 0.331 41.190 40.800 0.099 0.000 0.926 165 D HN 0.625 nan 8.370 nan 0.000 0.520 166 Q N 0.919 120.785 119.800 0.110 0.000 2.928 166 Q HA 0.213 2.941 4.340 -2.687 0.000 0.353 166 Q C -2.454 173.622 176.000 0.126 0.000 0.870 166 Q CA -1.236 54.632 55.803 0.109 0.000 0.963 166 Q CB 2.192 30.989 28.738 0.099 0.000 1.419 166 Q HN 0.087 nan 8.270 nan 0.000 0.396 167 P HA 0.119 nan 4.420 nan 0.000 0.276 167 P C -0.220 177.167 177.300 0.145 0.000 1.252 167 P CA -0.433 62.761 63.100 0.157 0.000 0.802 167 P CB 0.958 32.773 31.700 0.192 0.000 1.035 168 C N 1.917 121.271 119.300 0.089 0.000 2.611 168 C HA 0.093 2.940 4.460 -2.687 0.000 0.416 168 C C 1.286 176.403 174.990 0.212 0.000 1.366 168 C CA -0.273 58.769 59.018 0.040 0.000 1.761 168 C CB -1.506 25.950 27.740 -0.472 0.000 2.619 168 C HN 0.595 nan 8.230 nan 0.000 0.606 169 M N 4.184 123.919 119.600 0.226 0.000 2.260 169 M HA 0.352 3.220 4.480 -2.687 0.000 0.348 169 M C 0.967 177.466 176.300 0.331 0.000 1.342 169 M CA 1.320 56.759 55.300 0.232 0.000 1.040 169 M CB -0.483 32.221 32.600 0.174 0.000 1.810 169 M HN 1.273 nan 8.290 nan 0.000 0.453 170 A N 4.103 127.058 122.820 0.225 0.000 2.945 170 A HA -0.211 2.496 4.320 -2.687 0.000 0.251 170 A C 0.121 177.741 177.584 0.060 0.000 1.355 170 A CA 1.197 53.306 52.037 0.121 0.000 0.905 170 A CB -2.742 16.287 19.000 0.049 0.000 1.104 170 A HN 0.798 nan 8.150 nan 0.000 0.733 171 F N 0.587 120.558 119.950 0.036 0.000 2.963 171 F HA 0.325 3.241 4.527 -2.686 0.000 0.321 171 F C 1.681 177.542 175.800 0.101 0.000 1.234 171 F CA 0.585 58.611 58.000 0.044 0.000 1.296 171 F CB 0.265 39.305 39.000 0.066 0.000 0.981 171 F HN 0.175 nan 8.300 nan 0.000 0.507 172 S N 0.258 116.051 115.700 0.155 0.000 2.359 172 S HA -0.203 2.655 4.470 -2.687 0.000 0.223 172 S C 2.263 176.913 174.600 0.084 0.000 1.039 172 S CA 1.464 59.727 58.200 0.105 0.000 1.042 172 S CB -0.256 62.972 63.200 0.046 0.000 0.915 172 S HN 0.466 nan 8.310 nan 0.000 0.439 173 L N -0.294 120.956 121.223 0.045 0.000 2.017 173 L HA -0.136 2.592 4.340 -2.687 0.000 0.208 173 L C 2.359 179.254 176.870 0.041 0.000 1.073 173 L CA 1.633 56.482 54.840 0.014 0.000 0.745 173 L CB -0.593 41.447 42.059 -0.032 0.000 0.894 173 L HN 0.363 nan 8.230 nan 0.000 0.432 174 Y N 0.907 121.207 120.300 -0.000 0.000 2.114 174 Y HA -0.351 2.586 4.550 -2.689 0.000 0.282 174 Y C 2.490 178.470 175.900 0.133 0.000 1.165 174 Y CA 2.182 60.334 58.100 0.088 0.000 1.148 174 Y CB -0.519 38.091 38.460 0.251 0.000 0.972 174 Y HN 0.221 nan 8.280 nan 0.000 0.504 175 N N -0.356 118.392 118.700 0.080 0.000 2.120 175 N HA -0.217 2.910 4.740 -2.687 0.000 0.188 175 N C 1.863 177.407 175.510 0.056 0.000 1.024 175 N CA 1.663 54.745 53.050 0.054 0.000 0.852 175 N CB -0.181 38.436 38.487 0.216 0.000 1.003 175 N HN 0.453 nan 8.380 nan 0.000 0.424 176 M N 0.168 119.781 119.600 0.021 0.000 2.108 176 M HA -0.109 2.759 4.480 -2.687 0.000 0.261 176 M C 2.346 178.632 176.300 -0.023 0.000 1.066 176 M CA 1.805 57.103 55.300 -0.003 0.000 1.107 176 M CB -0.541 32.046 32.600 -0.022 0.000 1.356 176 M HN 0.226 nan 8.290 nan 0.000 0.406 177 G N 0.364 109.110 108.800 -0.089 0.000 2.421 177 G HA2 -0.184 2.164 3.960 -2.687 0.000 0.216 177 G HA3 -0.184 2.164 3.960 -2.687 0.000 0.216 177 G C 1.676 176.489 174.900 -0.143 0.000 1.171 177 G CA 0.712 45.746 45.100 -0.110 0.000 0.775 177 G HN 0.228 nan 8.290 nan 0.000 0.543 178 K N 0.252 120.494 120.400 -0.265 0.000 2.097 178 K HA -0.028 2.679 4.320 -2.687 0.000 0.205 178 K C 2.082 178.591 176.600 -0.153 0.000 1.050 178 K CA 0.774 56.907 56.287 -0.257 0.000 0.938 178 K CB -0.658 31.603 32.500 -0.399 0.000 0.718 178 K HN 0.432 nan 8.250 nan 0.000 0.442 179 H N 0.375 119.371 119.070 -0.124 0.000 2.353 179 H HA -0.036 2.909 4.556 -2.684 0.000 0.300 179 H C 1.902 177.191 175.328 -0.064 0.000 1.090 179 H CA 1.479 57.483 56.048 -0.074 0.000 1.327 179 H CB 0.163 29.892 29.762 -0.055 0.000 1.383 179 H HN 0.196 nan 8.280 nan 0.000 0.508 180 A N 1.014 123.864 122.820 0.050 0.000 1.933 180 A HA -0.141 2.567 4.320 -2.687 0.000 0.218 180 A C 2.449 180.026 177.584 -0.012 0.000 1.175 180 A CA 1.090 53.129 52.037 0.003 0.000 0.628 180 A CB -0.653 18.333 19.000 -0.024 0.000 0.814 180 A HN 0.275 nan 8.150 nan 0.000 0.444 181 L N -0.142 121.061 121.223 -0.033 0.000 2.131 181 L HA -0.090 2.637 4.340 -2.687 0.000 0.210 181 L C 2.378 179.227 176.870 -0.036 0.000 1.092 181 L CA 1.602 56.420 54.840 -0.036 0.000 0.759 181 L CB -0.431 41.592 42.059 -0.060 0.000 0.903 181 L HN 0.170 nan 8.230 nan 0.000 0.435 182 V N -0.231 119.652 119.914 -0.051 0.000 2.295 182 V HA -0.214 2.294 4.120 -2.687 0.000 0.246 182 V C 2.617 178.702 176.094 -0.014 0.000 1.049 182 V CA 1.775 64.047 62.300 -0.046 0.000 1.024 182 V CB -1.653 30.126 31.823 -0.074 0.000 0.648 182 V HN 0.597 nan 8.190 nan 0.000 0.447 183 G N 0.028 108.828 108.800 0.001 0.000 2.446 183 G HA2 -0.291 2.057 3.960 -2.687 0.000 0.217 183 G HA3 -0.291 2.057 3.960 -2.687 0.000 0.217 183 G C 1.591 176.499 174.900 0.013 0.000 1.168 183 G CA 1.295 46.400 45.100 0.008 0.000 0.771 183 G HN 0.434 nan 8.290 nan 0.000 0.551 184 L N 1.030 122.263 121.223 0.017 0.000 2.042 184 L HA -0.040 2.687 4.340 -2.687 0.000 0.210 184 L C 2.911 179.799 176.870 0.030 0.000 1.076 184 L CA 2.718 57.586 54.840 0.046 0.000 0.749 184 L CB -1.095 41.003 42.059 0.066 0.000 0.893 184 L HN 0.210 nan 8.230 nan 0.000 0.432 185 T N -0.624 113.933 114.554 0.004 0.000 2.684 185 T HA -0.230 2.508 4.350 -2.687 0.000 0.267 185 T C 1.805 176.503 174.700 -0.003 0.000 1.036 185 T CA 1.918 64.012 62.100 -0.010 0.000 1.148 185 T CB -0.198 68.655 68.868 -0.024 0.000 0.863 185 T HN 0.510 nan 8.240 nan 0.000 0.436 186 Q N 0.583 120.384 119.800 0.001 0.000 2.016 186 Q HA -0.026 2.702 4.340 -2.687 0.000 0.200 186 Q C 2.819 178.828 176.000 0.014 0.000 0.978 186 Q CA 1.410 57.216 55.803 0.004 0.000 0.833 186 Q CB -0.215 28.526 28.738 0.005 0.000 0.895 186 Q HN 0.361 nan 8.270 nan 0.000 0.427 187 S N 0.801 116.516 115.700 0.025 0.000 2.368 187 S HA -0.156 2.702 4.470 -2.687 0.000 0.225 187 S C 2.051 176.682 174.600 0.051 0.000 1.030 187 S CA 1.084 59.308 58.200 0.040 0.000 0.999 187 S CB -0.276 62.955 63.200 0.051 0.000 0.844 187 S HN 0.488 nan 8.310 nan 0.000 0.459 188 A N 1.437 124.289 122.820 0.052 0.000 1.930 188 A HA 0.210 2.918 4.320 -2.687 0.000 0.217 188 A C 2.339 179.946 177.584 0.037 0.000 1.175 188 A CA 1.533 53.599 52.037 0.049 0.000 0.627 188 A CB -1.033 17.986 19.000 0.032 0.000 0.815 188 A HN 0.494 nan 8.150 nan 0.000 0.443 189 A N -0.154 122.676 122.820 0.017 0.000 1.883 189 A HA -0.109 2.599 4.320 -2.687 0.000 0.217 189 A C 2.164 179.756 177.584 0.013 0.000 1.186 189 A CA 1.838 53.878 52.037 0.005 0.000 0.624 189 A CB -0.734 18.258 19.000 -0.014 0.000 0.822 189 A HN 0.754 nan 8.150 nan 0.000 0.444 190 L N -0.188 121.045 121.223 0.016 0.000 2.017 190 L HA -0.161 2.567 4.340 -2.687 0.000 0.208 190 L C 2.323 179.216 176.870 0.038 0.000 1.073 190 L CA 2.803 57.653 54.840 0.017 0.000 0.745 190 L CB -0.469 41.600 42.059 0.017 0.000 0.894 190 L HN 0.609 nan 8.230 nan 0.000 0.432 191 E N -0.962 119.277 120.200 0.065 0.000 2.158 191 E HA -0.115 2.622 4.350 -2.687 0.000 0.191 191 E C 2.010 178.717 176.600 0.178 0.000 0.982 191 E CA 0.705 57.167 56.400 0.103 0.000 0.823 191 E CB -0.035 29.728 29.700 0.105 0.000 0.766 191 E HN 0.590 nan 8.360 nan 0.000 0.468 192 L N 0.095 121.418 121.223 0.168 0.000 2.567 192 L HA 0.210 2.937 4.340 -2.687 0.000 0.225 192 L C 2.348 179.355 176.870 0.228 0.000 1.119 192 L CA 0.287 55.291 54.840 0.274 0.000 0.871 192 L CB -0.043 42.112 42.059 0.161 0.000 1.036 192 L HN 0.153 nan 8.230 nan 0.000 0.459 193 A N 1.476 124.356 122.820 0.100 0.000 1.917 193 A HA -0.135 2.573 4.320 -2.687 0.000 0.219 193 A C -0.069 177.515 177.584 0.001 0.000 1.182 193 A CA 1.591 53.648 52.037 0.033 0.000 0.633 193 A CB -1.664 17.325 19.000 -0.019 0.000 0.819 193 A HN 0.281 nan 8.150 nan 0.000 0.448 194 P HA -0.131 nan 4.420 nan 0.000 0.221 194 P C 0.368 177.498 177.300 -0.283 0.000 1.145 194 P CA 1.010 63.981 63.100 -0.216 0.000 0.795 194 P CB -0.185 31.301 31.700 -0.357 0.000 0.775 195 Y N -1.783 118.526 120.300 0.015 0.000 2.466 195 Y HA 0.341 3.277 4.550 -2.690 0.000 0.272 195 Y C 1.849 177.766 175.900 0.028 0.000 1.169 195 Y CA 0.344 58.457 58.100 0.021 0.000 1.285 195 Y CB -0.495 37.983 38.460 0.030 0.000 1.078 195 Y HN -0.038 nan 8.280 nan 0.000 0.523 196 G N 1.227 110.105 108.800 0.129 0.000 2.160 196 G HA2 -0.315 2.033 3.960 -2.687 0.000 0.251 196 G HA3 -0.315 2.033 3.960 -2.687 0.000 0.251 196 G C -0.039 174.931 174.900 0.117 0.000 1.008 196 G CA 0.116 45.273 45.100 0.095 0.000 0.724 196 G HN 0.369 nan 8.290 nan 0.000 0.514 197 I N 0.884 121.548 120.570 0.156 0.000 2.304 197 I HA 0.368 2.926 4.170 -2.687 0.000 0.291 197 I C 1.005 177.170 176.117 0.080 0.000 1.018 197 I CA -0.705 60.691 61.300 0.160 0.000 1.260 197 I CB 0.847 38.989 38.000 0.238 0.000 1.390 197 I HN 0.035 nan 8.210 nan 0.000 0.475 198 R N 4.834 125.355 120.500 0.035 0.000 2.500 198 R HA 0.707 3.435 4.340 -2.687 0.000 0.275 198 R C -1.048 175.227 176.300 -0.041 0.000 1.051 198 R CA -0.703 55.388 56.100 -0.014 0.000 1.088 198 R CB 1.740 32.018 30.300 -0.037 0.000 1.063 198 R HN 0.343 nan 8.270 nan 0.000 0.511 199 V N 2.929 122.815 119.914 -0.048 0.000 2.569 199 V HA 0.378 2.885 4.120 -2.687 0.000 0.301 199 V C -0.645 175.416 176.094 -0.055 0.000 1.044 199 V CA -0.930 61.331 62.300 -0.065 0.000 0.874 199 V CB 1.641 33.435 31.823 -0.049 0.000 1.002 199 V HN 0.809 nan 8.190 nan 0.000 0.424 200 N N 2.002 120.665 118.700 -0.063 0.000 2.697 200 N HA 0.772 3.900 4.740 -2.687 0.000 0.272 200 N C -0.370 175.113 175.510 -0.045 0.000 1.381 200 N CA -0.388 52.636 53.050 -0.044 0.000 0.797 200 N CB 2.896 41.359 38.487 -0.039 0.000 1.523 200 N HN 0.824 nan 8.380 nan 0.000 0.518 201 G N -0.586 108.197 108.800 -0.029 0.000 2.574 201 G HA2 0.623 2.970 3.960 -2.687 0.000 0.299 201 G HA3 0.623 2.970 3.960 -2.687 0.000 0.299 201 G C -1.417 173.474 174.900 -0.015 0.000 1.298 201 G CA -0.347 44.734 45.100 -0.031 0.000 0.952 201 G HN 0.251 nan 8.290 nan 0.000 0.477 202 V N 0.228 120.129 119.914 -0.021 0.000 2.531 202 V HA 0.710 3.217 4.120 -2.687 0.000 0.301 202 V C 0.034 176.111 176.094 -0.028 0.000 1.034 202 V CA -0.718 61.574 62.300 -0.012 0.000 0.865 202 V CB 1.643 33.461 31.823 -0.008 0.000 0.995 202 V HN 1.182 nan 8.190 nan 0.000 0.424 203 A N 7.056 129.859 122.820 -0.028 0.000 2.508 203 A HA 0.823 3.531 4.320 -2.687 0.000 0.336 203 A C -2.792 174.767 177.584 -0.042 0.000 1.360 203 A CA -1.640 50.373 52.037 -0.041 0.000 0.841 203 A CB 0.580 19.554 19.000 -0.043 0.000 1.136 203 A HN 0.591 nan 8.150 nan 0.000 0.489 204 P HA 0.270 nan 4.420 nan 0.000 0.272 204 P C 0.995 178.252 177.300 -0.071 0.000 1.223 204 P CA 0.217 63.279 63.100 -0.062 0.000 0.784 204 P CB 1.294 32.944 31.700 -0.082 0.000 0.923 205 G N 0.768 109.530 108.800 -0.065 0.000 2.549 205 G HA2 0.131 2.478 3.960 -2.687 0.000 0.219 205 G HA3 0.131 2.478 3.960 -2.687 0.000 0.219 205 G C -0.371 174.453 174.900 -0.127 0.000 1.677 205 G CA 0.197 45.258 45.100 -0.065 0.000 0.929 205 G HN 0.519 nan 8.290 nan 0.000 0.549 206 V N 0.771 120.624 119.914 -0.102 0.000 2.384 206 V HA 0.652 3.159 4.120 -2.687 0.000 0.287 206 V C 0.075 176.103 176.094 -0.110 0.000 1.020 206 V CA 0.047 62.251 62.300 -0.160 0.000 0.850 206 V CB 1.204 32.956 31.823 -0.118 0.000 0.987 206 V HN 0.559 nan 8.190 nan 0.000 0.436 207 S N 5.535 121.150 115.700 -0.142 0.000 3.831 207 S HA 0.595 3.452 4.470 -2.687 0.000 0.222 207 S C -0.077 174.462 174.600 -0.101 0.000 1.036 207 S CA -0.741 57.400 58.200 -0.100 0.000 1.519 207 S CB 0.508 63.652 63.200 -0.095 0.000 1.039 207 S HN 0.677 nan 8.310 nan 0.000 0.690 208 L N 3.136 124.307 121.223 -0.087 0.000 2.628 208 L HA 0.081 2.809 4.340 -2.687 0.000 0.274 208 L C -0.177 176.635 176.870 -0.098 0.000 1.209 208 L CA -0.409 54.388 54.840 -0.072 0.000 0.930 208 L CB -0.205 41.821 42.059 -0.054 0.000 1.183 208 L HN 0.457 nan 8.230 nan 0.000 0.492 209 L N 5.289 126.468 121.223 -0.073 0.000 2.453 209 L HA 0.313 3.041 4.340 -2.687 0.000 0.261 209 L C -1.701 175.141 176.870 -0.046 0.000 1.179 209 L CA -1.562 53.229 54.840 -0.082 0.000 0.813 209 L CB -0.184 41.852 42.059 -0.038 0.000 1.110 209 L HN 0.355 nan 8.230 nan 0.000 0.466 210 P HA -0.034 nan 4.420 nan 0.000 0.266 210 P C 0.961 178.278 177.300 0.028 0.000 1.195 210 P CA 0.032 63.146 63.100 0.023 0.000 0.768 210 P CB 0.720 32.467 31.700 0.079 0.000 0.838 211 V N 3.274 123.206 119.914 0.030 0.000 2.626 211 V HA -0.242 2.266 4.120 -2.687 0.000 0.252 211 V C 2.003 178.115 176.094 0.031 0.000 1.067 211 V CA 2.474 64.789 62.300 0.024 0.000 1.081 211 V CB -1.193 30.642 31.823 0.020 0.000 0.686 211 V HN 0.680 nan 8.190 nan 0.000 0.468 212 A N -0.347 122.498 122.820 0.041 0.000 1.917 212 A HA -0.166 2.542 4.320 -2.687 0.000 0.219 212 A C 1.626 179.238 177.584 0.046 0.000 1.182 212 A CA 1.717 53.780 52.037 0.043 0.000 0.633 212 A CB -0.491 18.541 19.000 0.054 0.000 0.819 212 A HN 0.590 nan 8.150 nan 0.000 0.448 213 M N 1.099 120.732 119.600 0.054 0.000 2.269 213 M HA 0.264 3.132 4.480 -2.687 0.000 0.350 213 M C 0.727 177.062 176.300 0.059 0.000 1.429 213 M CA 0.093 55.433 55.300 0.066 0.000 1.063 213 M CB 0.220 32.865 32.600 0.075 0.000 1.841 213 M HN 0.350 nan 8.290 nan 0.000 0.455 214 G N 3.613 112.450 108.800 0.061 0.000 2.432 214 G HA2 0.006 2.354 3.960 -2.687 0.000 0.239 214 G HA3 0.006 2.354 3.960 -2.687 0.000 0.239 214 G C 0.589 175.523 174.900 0.056 0.000 1.291 214 G CA -0.520 44.611 45.100 0.051 0.000 0.863 214 G HN 0.877 nan 8.290 nan 0.000 0.560 215 E N 0.973 121.199 120.200 0.044 0.000 2.130 215 E HA -0.176 2.561 4.350 -2.687 0.000 0.196 215 E C 2.507 179.136 176.600 0.048 0.000 0.998 215 E CA 1.398 57.824 56.400 0.043 0.000 0.806 215 E CB 0.007 29.725 29.700 0.031 0.000 0.738 215 E HN 0.860 nan 8.360 nan 0.000 0.459 216 E N 1.112 121.337 120.200 0.041 0.000 2.110 216 E HA -0.212 2.526 4.350 -2.687 0.000 0.193 216 E C 1.434 178.062 176.600 0.047 0.000 0.988 216 E CA 1.057 57.478 56.400 0.035 0.000 0.804 216 E CB -0.147 29.568 29.700 0.024 0.000 0.745 216 E HN 0.160 nan 8.360 nan 0.000 0.458 217 E N 1.373 121.617 120.200 0.075 0.000 2.112 217 E HA -0.007 2.730 4.350 -2.687 0.000 0.190 217 E C 2.041 178.759 176.600 0.197 0.000 0.979 217 E CA 0.627 57.098 56.400 0.119 0.000 0.814 217 E CB -0.175 29.613 29.700 0.145 0.000 0.762 217 E HN 0.386 nan 8.360 nan 0.000 0.460 218 K N 0.865 121.362 120.400 0.161 0.000 2.032 218 K HA -0.163 2.544 4.320 -2.687 0.000 0.209 218 K C 1.675 178.373 176.600 0.163 0.000 1.048 218 K CA 1.487 57.877 56.287 0.171 0.000 0.927 218 K CB -0.069 32.488 32.500 0.096 0.000 0.712 218 K HN 0.019 nan 8.250 nan 0.000 0.441 219 D N 0.681 121.138 120.400 0.095 0.000 2.178 219 D HA -0.095 2.933 4.640 -2.687 0.000 0.202 219 D C 1.647 177.968 176.300 0.034 0.000 0.974 219 D CA 1.026 55.061 54.000 0.059 0.000 0.841 219 D CB 0.033 40.852 40.800 0.031 0.000 0.953 219 D HN 0.173 nan 8.370 nan 0.000 0.478 220 K N -0.526 119.877 120.400 0.006 0.000 2.063 220 K HA -0.162 2.545 4.320 -2.687 0.000 0.208 220 K C 2.105 178.596 176.600 -0.182 0.000 1.048 220 K CA 1.060 57.276 56.287 -0.120 0.000 0.928 220 K CB -0.139 32.241 32.500 -0.200 0.000 0.713 220 K HN 0.244 nan 8.250 nan 0.000 0.442 221 W N 1.000 122.296 121.300 -0.007 0.000 2.443 221 W HA -0.002 3.046 4.660 -2.687 0.000 0.296 221 W C 2.317 178.825 176.519 -0.017 0.000 1.202 221 W CA 0.515 57.852 57.345 -0.013 0.000 1.312 221 W CB -0.052 29.398 29.460 -0.016 0.000 1.120 221 W HN -0.035 nan 8.180 nan 0.000 0.536 222 R N 0.260 120.881 120.500 0.202 0.000 2.103 222 R HA -0.160 2.568 4.340 -2.687 0.000 0.242 222 R C 2.079 178.414 176.300 0.059 0.000 1.142 222 R CA 1.547 57.713 56.100 0.109 0.000 0.960 222 R CB -0.525 29.820 30.300 0.075 0.000 0.858 222 R HN 0.178 nan 8.270 nan 0.000 0.439 223 R N 0.694 121.209 120.500 0.025 0.000 2.189 223 R HA -0.077 2.651 4.340 -2.687 0.000 0.223 223 R C 1.773 178.059 176.300 -0.023 0.000 1.092 223 R CA 0.985 57.079 56.100 -0.009 0.000 0.989 223 R CB 0.024 30.305 30.300 -0.032 0.000 0.876 223 R HN 0.233 nan 8.270 nan 0.000 0.457 224 K N 0.169 120.557 120.400 -0.020 0.000 2.366 224 K HA 0.041 2.749 4.320 -2.687 0.000 0.198 224 K C 0.242 176.847 176.600 0.008 0.000 1.044 224 K CA 0.383 56.653 56.287 -0.027 0.000 0.973 224 K CB 0.435 32.915 32.500 -0.033 0.000 0.767 224 K HN -0.074 nan 8.250 nan 0.000 0.475 225 V N 3.142 123.075 119.914 0.031 0.000 2.389 225 V HA 0.057 2.565 4.120 -2.687 0.000 0.264 225 V C -1.710 174.387 176.094 0.006 0.000 1.049 225 V CA -1.321 60.997 62.300 0.030 0.000 0.932 225 V CB 1.107 32.955 31.823 0.042 0.000 1.011 225 V HN -0.005 nan 8.190 nan 0.000 0.475 226 P HA -0.132 nan 4.420 nan 0.000 0.216 226 P C 0.595 177.890 177.300 -0.008 0.000 1.153 226 P CA 0.778 63.870 63.100 -0.013 0.000 0.858 226 P CB 0.198 31.887 31.700 -0.017 0.000 0.789 227 L N -0.518 120.703 121.223 -0.005 0.000 2.375 227 L HA 0.460 3.187 4.340 -2.687 0.000 0.276 227 L C 1.057 177.925 176.870 -0.002 0.000 1.162 227 L CA 0.421 55.258 54.840 -0.005 0.000 0.991 227 L CB -1.089 40.966 42.059 -0.008 0.000 1.315 227 L HN 0.284 nan 8.230 nan 0.000 0.431 228 G N 2.899 111.698 108.800 -0.002 0.000 2.176 228 G HA2 -0.322 2.026 3.960 -2.687 0.000 0.232 228 G HA3 -0.322 2.026 3.960 -2.687 0.000 0.232 228 G C 0.652 175.554 174.900 0.004 0.000 0.986 228 G CA -0.036 45.063 45.100 -0.001 0.000 0.643 228 G HN 0.582 nan 8.290 nan 0.000 0.522 229 R N -0.902 119.602 120.500 0.006 0.000 3.322 229 R HA -0.203 2.525 4.340 -2.687 0.000 0.253 229 R C 0.790 177.102 176.300 0.021 0.000 0.987 229 R CA 1.987 58.094 56.100 0.012 0.000 0.666 229 R CB -1.579 28.724 30.300 0.005 0.000 1.072 229 R HN 1.181 nan 8.270 nan 0.000 0.447 230 R N -1.205 119.309 120.500 0.023 0.000 2.716 230 R HA 0.386 3.113 4.340 -2.687 0.000 0.271 230 R C -0.783 175.532 176.300 0.025 0.000 1.028 230 R CA -1.339 54.776 56.100 0.026 0.000 0.883 230 R CB 1.057 31.366 30.300 0.015 0.000 1.250 230 R HN 0.069 nan 8.270 nan 0.000 0.465 231 E N 1.589 121.801 120.200 0.021 0.000 2.349 231 E HA 0.382 3.119 4.350 -2.687 0.000 0.262 231 E C -0.495 176.099 176.600 -0.010 0.000 1.088 231 E CA -0.505 55.898 56.400 0.004 0.000 0.899 231 E CB 1.108 30.803 29.700 -0.008 0.000 1.044 231 E HN 0.649 nan 8.360 nan 0.000 0.420 232 A N 2.050 124.856 122.820 -0.023 0.000 2.425 232 A HA 0.264 2.971 4.320 -2.687 0.000 0.249 232 A C 0.549 178.118 177.584 -0.026 0.000 1.084 232 A CA 0.055 52.078 52.037 -0.024 0.000 0.781 232 A CB -0.072 18.909 19.000 -0.031 0.000 1.019 232 A HN 0.738 nan 8.150 nan 0.000 0.490 233 S N 1.624 117.312 115.700 -0.019 0.000 2.584 233 S HA 0.400 3.258 4.470 -2.687 0.000 0.270 233 S C 1.302 175.889 174.600 -0.022 0.000 1.346 233 S CA -0.119 58.070 58.200 -0.018 0.000 1.018 233 S CB 1.026 64.219 63.200 -0.012 0.000 0.899 233 S HN 1.637 nan 8.310 nan 0.000 0.542 234 A N 1.227 124.034 122.820 -0.021 0.000 1.978 234 A HA -0.075 2.633 4.320 -2.687 0.000 0.220 234 A C 1.995 179.570 177.584 -0.014 0.000 1.170 234 A CA 1.780 53.804 52.037 -0.021 0.000 0.636 234 A CB -1.070 17.919 19.000 -0.018 0.000 0.810 234 A HN 0.904 nan 8.150 nan 0.000 0.448 235 E N -0.118 120.076 120.200 -0.010 0.000 2.106 235 E HA -0.163 2.575 4.350 -2.687 0.000 0.192 235 E C 2.199 178.797 176.600 -0.004 0.000 0.984 235 E CA 1.405 57.803 56.400 -0.004 0.000 0.806 235 E CB -0.252 29.448 29.700 -0.001 0.000 0.750 235 E HN 0.763 nan 8.360 nan 0.000 0.458 236 Q N -0.172 119.623 119.800 -0.009 0.000 2.084 236 Q HA -0.129 2.599 4.340 -2.687 0.000 0.202 236 Q C 1.921 177.915 176.000 -0.011 0.000 0.978 236 Q CA 0.879 56.676 55.803 -0.011 0.000 0.844 236 Q CB -0.031 28.698 28.738 -0.015 0.000 0.898 236 Q HN 0.269 nan 8.270 nan 0.000 0.426 237 I N 0.804 121.365 120.570 -0.016 0.000 2.179 237 I HA -0.234 2.324 4.170 -2.687 0.000 0.242 237 I C 2.383 178.496 176.117 -0.007 0.000 1.088 237 I CA 1.414 62.705 61.300 -0.016 0.000 1.357 237 I CB -1.660 36.324 38.000 -0.027 0.000 1.051 237 I HN 0.129 nan 8.210 nan 0.000 0.409 238 A N 0.630 123.446 122.820 -0.007 0.000 1.940 238 A HA -0.242 2.465 4.320 -2.687 0.000 0.219 238 A C 1.999 179.591 177.584 0.013 0.000 1.176 238 A CA 2.034 54.070 52.037 -0.002 0.000 0.631 238 A CB -0.692 18.306 19.000 -0.003 0.000 0.814 238 A HN 0.379 nan 8.150 nan 0.000 0.446 239 D N -0.026 120.385 120.400 0.017 0.000 2.149 239 D HA -0.101 2.926 4.640 -2.687 0.000 0.198 239 D C 2.194 178.535 176.300 0.068 0.000 0.990 239 D CA 1.546 55.567 54.000 0.035 0.000 0.839 239 D CB -0.341 40.469 40.800 0.016 0.000 0.948 239 D HN 0.461 nan 8.370 nan 0.000 0.460 240 A N 0.390 123.242 122.820 0.055 0.000 1.929 240 A HA -0.090 2.618 4.320 -2.687 0.000 0.216 240 A C 2.534 180.194 177.584 0.127 0.000 1.176 240 A CA 0.924 53.022 52.037 0.101 0.000 0.628 240 A CB -0.561 18.472 19.000 0.055 0.000 0.816 240 A HN 0.137 nan 8.150 nan 0.000 0.444 241 V N 0.763 120.708 119.914 0.052 0.000 2.295 241 V HA -0.262 2.246 4.120 -2.687 0.000 0.246 241 V C 2.447 178.544 176.094 0.005 0.000 1.049 241 V CA 1.774 64.079 62.300 0.009 0.000 1.024 241 V CB -0.710 31.094 31.823 -0.031 0.000 0.648 241 V HN 0.508 nan 8.190 nan 0.000 0.447 242 I N -0.238 120.348 120.570 0.027 0.000 2.151 242 I HA -0.278 2.280 4.170 -2.687 0.000 0.243 242 I C 2.412 178.581 176.117 0.086 0.000 1.080 242 I CA 2.078 63.400 61.300 0.038 0.000 1.339 242 I CB -1.156 36.878 38.000 0.057 0.000 1.039 242 I HN 0.402 nan 8.210 nan 0.000 0.409 243 F N 1.924 121.872 119.950 -0.003 0.000 2.069 243 F HA -0.231 4.306 4.527 0.016 0.000 0.298 243 F C 2.390 178.195 175.800 0.009 0.000 1.113 243 F CA 1.706 59.710 58.000 0.007 0.000 1.214 243 F CB -0.651 38.351 39.000 0.003 0.000 0.978 243 F HN -0.074 nan 8.300 nan 0.000 0.474 244 L N 0.174 121.284 121.223 -0.189 0.000 2.131 244 L HA -0.162 2.566 4.340 -2.687 0.000 0.210 244 L C 2.406 179.137 176.870 -0.232 0.000 1.092 244 L CA 1.291 55.955 54.840 -0.294 0.000 0.759 244 L CB -0.757 41.250 42.059 -0.086 0.000 0.903 244 L HN 0.320 nan 8.230 nan 0.000 0.435 245 V N -3.824 116.005 119.914 -0.142 0.000 3.541 245 V HA 0.069 2.576 4.120 -2.687 0.000 0.267 245 V C 1.361 177.434 176.094 -0.035 0.000 1.213 245 V CA 0.272 62.523 62.300 -0.081 0.000 1.149 245 V CB -0.534 31.237 31.823 -0.087 0.000 0.822 245 V HN 0.385 nan 8.190 nan 0.000 0.462 246 S N 0.649 116.294 115.700 -0.092 0.000 2.645 246 S HA 0.543 3.400 4.470 -2.687 0.000 0.266 246 S C 1.469 176.022 174.600 -0.078 0.000 1.258 246 S CA 0.193 58.368 58.200 -0.042 0.000 0.990 246 S CB 1.001 64.189 63.200 -0.021 0.000 0.967 246 S HN 0.619 nan 8.310 nan 0.000 0.556 247 G N 0.444 109.229 108.800 -0.026 0.000 2.498 247 G HA2 -0.081 2.266 3.960 -2.687 0.000 0.219 247 G HA3 -0.081 2.266 3.960 -2.687 0.000 0.219 247 G C 1.143 176.027 174.900 -0.027 0.000 1.119 247 G CA 0.561 45.649 45.100 -0.020 0.000 0.766 247 G HN 0.719 nan 8.290 nan 0.000 0.552 248 S N 0.126 115.804 115.700 -0.037 0.000 2.603 248 S HA 0.279 3.136 4.470 -2.687 0.000 0.229 248 S C 1.724 176.256 174.600 -0.113 0.000 0.972 248 S CA 0.607 58.820 58.200 0.021 0.000 0.935 248 S CB 0.195 63.517 63.200 0.203 0.000 0.769 248 S HN 0.557 nan 8.310 nan 0.000 0.536 249 A N 0.507 123.147 122.820 -0.300 0.000 2.610 249 A HA 0.308 3.015 4.320 -2.687 0.000 0.291 249 A C 1.365 178.867 177.584 -0.137 0.000 1.116 249 A CA -0.377 51.429 52.037 -0.385 0.000 0.963 249 A CB -0.090 18.416 19.000 -0.823 0.000 1.220 249 A HN 0.378 nan 8.150 nan 0.000 0.530 250 Q N -1.066 118.708 119.800 -0.042 0.000 2.291 250 Q HA -0.181 2.547 4.340 -2.687 0.000 0.206 250 Q C 0.880 176.934 176.000 0.089 0.000 0.976 250 Q CA 1.648 57.461 55.803 0.018 0.000 0.875 250 Q CB -0.138 28.624 28.738 0.039 0.000 0.927 250 Q HN 0.744 nan 8.270 nan 0.000 0.450 251 Y N -0.041 120.242 120.300 -0.029 0.000 2.458 251 Y HA 0.334 3.261 4.550 -2.705 0.000 0.256 251 Y C -0.230 175.665 175.900 -0.009 0.000 1.159 251 Y CA -0.409 57.685 58.100 -0.009 0.000 1.261 251 Y CB 0.694 39.156 38.460 0.005 0.000 1.119 251 Y HN -0.048 nan 8.280 nan 0.000 0.524 252 I N 1.108 121.694 120.570 0.025 0.000 2.312 252 I HA 0.228 2.785 4.170 -2.687 0.000 0.291 252 I C 0.050 176.127 176.117 -0.066 0.000 1.031 252 I CA -0.050 61.245 61.300 -0.008 0.000 1.293 252 I CB 1.099 39.102 38.000 0.004 0.000 1.403 252 I HN -0.059 nan 8.210 nan 0.000 0.484 253 T N 3.684 118.189 114.554 -0.081 0.000 2.956 253 T HA 0.541 3.279 4.350 -2.687 0.000 0.312 253 T C 0.402 175.071 174.700 -0.051 0.000 1.151 253 T CA 0.315 62.372 62.100 -0.072 0.000 1.024 253 T CB 1.466 70.282 68.868 -0.086 0.000 1.140 253 T HN 0.936 nan 8.240 nan 0.000 0.473 254 G N 2.511 111.290 108.800 -0.035 0.000 2.148 254 G HA2 -0.205 2.143 3.960 -2.687 0.000 0.254 254 G HA3 -0.205 2.143 3.960 -2.687 0.000 0.254 254 G C 0.103 174.996 174.900 -0.011 0.000 0.981 254 G CA 0.377 45.464 45.100 -0.022 0.000 0.670 254 G HN 0.962 nan 8.290 nan 0.000 0.528 255 S N -0.237 115.459 115.700 -0.006 0.000 2.525 255 S HA 0.730 3.587 4.470 -2.687 0.000 0.290 255 S C 0.206 174.811 174.600 0.009 0.000 1.152 255 S CA -0.452 57.755 58.200 0.012 0.000 1.072 255 S CB 1.650 64.872 63.200 0.038 0.000 1.027 255 S HN 0.363 nan 8.310 nan 0.000 0.500 256 I N 3.209 123.784 120.570 0.008 0.000 2.382 256 I HA 0.348 2.905 4.170 -2.687 0.000 0.285 256 I C -0.675 175.450 176.117 0.012 0.000 1.007 256 I CA -0.398 60.902 61.300 0.000 0.000 1.142 256 I CB 0.991 38.979 38.000 -0.020 0.000 1.289 256 I HN 0.470 nan 8.210 nan 0.000 0.453 257 I N 6.742 127.327 120.570 0.026 0.000 2.322 257 I HA 0.127 2.685 4.170 -2.687 0.000 0.292 257 I C 0.653 176.773 176.117 0.005 0.000 1.060 257 I CA -0.318 61.000 61.300 0.029 0.000 1.309 257 I CB 0.408 38.446 38.000 0.063 0.000 1.415 257 I HN 0.539 nan 8.210 nan 0.000 0.492 258 K N 6.321 126.718 120.400 -0.004 0.000 2.412 258 K HA 0.249 2.956 4.320 -2.687 0.000 0.281 258 K C -0.751 175.840 176.600 -0.015 0.000 1.027 258 K CA -0.166 56.113 56.287 -0.013 0.000 0.989 258 K CB 0.786 33.279 32.500 -0.012 0.000 0.935 258 K HN 0.448 nan 8.250 nan 0.000 0.475 259 V N 5.839 125.741 119.914 -0.020 0.000 2.313 259 V HA 0.095 2.602 4.120 -2.687 0.000 0.262 259 V C -0.381 175.699 176.094 -0.024 0.000 1.011 259 V CA -0.521 61.766 62.300 -0.022 0.000 0.858 259 V CB 0.539 32.349 31.823 -0.022 0.000 1.104 259 V HN 0.981 nan 8.190 nan 0.000 0.456 260 D N 1.372 121.761 120.400 -0.019 0.000 2.539 260 D HA 0.138 3.165 4.640 -2.687 0.000 0.232 260 D C 1.335 177.632 176.300 -0.004 0.000 1.256 260 D CA 0.371 54.363 54.000 -0.014 0.000 0.810 260 D CB 0.640 41.434 40.800 -0.010 0.000 1.090 260 D HN 0.579 nan 8.370 nan 0.000 0.519 261 G N 0.686 109.481 108.800 -0.008 0.000 2.296 261 G HA2 -0.092 2.256 3.960 -2.687 0.000 0.282 261 G HA3 -0.092 2.256 3.960 -2.687 0.000 0.282 261 G C 1.286 176.185 174.900 -0.002 0.000 1.014 261 G CA 0.862 45.959 45.100 -0.005 0.000 0.812 261 G HN 1.449 nan 8.290 nan 0.000 0.508 262 G N -1.886 106.913 108.800 -0.002 0.000 2.179 262 G HA2 -0.188 2.159 3.960 -2.687 0.000 0.260 262 G HA3 -0.188 2.159 3.960 -2.687 0.000 0.260 262 G C 1.207 176.110 174.900 0.006 0.000 0.977 262 G CA 1.027 46.126 45.100 -0.001 0.000 0.641 262 G HN 1.557 nan 8.290 nan 0.000 0.533 263 L N 2.256 123.489 121.223 0.018 0.000 2.021 263 L HA -0.090 2.638 4.340 -2.687 0.000 0.215 263 L C 2.972 179.866 176.870 0.039 0.000 1.074 263 L CA 3.561 58.424 54.840 0.039 0.000 0.760 263 L CB -0.769 41.330 42.059 0.066 0.000 0.889 263 L HN 0.880 nan 8.230 nan 0.000 0.433 264 S N -1.538 114.182 115.700 0.033 0.000 2.474 264 S HA -0.120 2.738 4.470 -2.687 0.000 0.235 264 S C 1.833 176.451 174.600 0.030 0.000 0.997 264 S CA 1.139 59.361 58.200 0.036 0.000 0.949 264 S CB -0.842 62.373 63.200 0.025 0.000 0.766 264 S HN 0.537 nan 8.310 nan 0.000 0.517 265 L N 1.325 122.558 121.223 0.017 0.000 2.554 265 L HA 0.233 2.960 4.340 -2.687 0.000 0.226 265 L C 0.000 176.870 176.870 -0.001 0.000 1.137 265 L CA -0.090 54.758 54.840 0.013 0.000 0.863 265 L CB -0.153 41.908 42.059 0.005 0.000 0.985 265 L HN 0.181 nan 8.230 nan 0.000 0.451 266 V N 0.655 120.558 119.914 -0.018 0.000 2.385 266 V HA 0.084 2.592 4.120 -2.687 0.000 0.269 266 V C 0.147 176.204 176.094 -0.062 0.000 1.043 266 V CA -0.867 61.376 62.300 -0.096 0.000 0.906 266 V CB 0.331 32.097 31.823 -0.095 0.000 0.995 266 V HN 0.363 nan 8.190 nan 0.000 0.467 267 H N 3.607 122.683 119.070 0.011 0.000 2.745 267 H HA 0.660 3.603 4.556 -2.687 0.000 0.373 267 H C 0.507 175.836 175.328 0.002 0.000 1.226 267 H CA 0.066 56.119 56.048 0.010 0.000 1.435 267 H CB 0.325 30.091 29.762 0.007 0.000 1.461 267 H HN 0.733 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.965 122.820 0.242 0.000 2.254 268 A HA 0.000 2.708 4.320 -2.687 0.000 0.244 268 A CA 0.000 52.125 52.037 0.147 0.000 0.836 268 A CB 0.000 19.054 19.000 0.090 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486