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 3jq9_1_A 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 SNLSIVNLCD 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 0.000 176.545 176.600 -0.092 0.000 1.382 2 E CA 0.000 56.367 56.400 -0.054 0.000 0.976 2 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 3 A N 4.589 127.342 122.820 -0.110 0.000 2.354 3 A HA 0.625 4.948 4.320 0.006 0.000 0.269 3 A C -2.433 175.024 177.584 -0.210 0.000 1.109 3 A CA -1.066 50.862 52.037 -0.182 0.000 0.800 3 A CB 0.213 19.101 19.000 -0.187 0.000 1.045 3 A HN 0.295 nan 8.150 nan 0.000 0.489 4 P HA 0.458 nan 4.420 nan 0.000 0.274 4 P C -0.557 176.633 177.300 -0.184 0.000 1.237 4 P CA -0.088 62.863 63.100 -0.248 0.000 0.793 4 P CB 1.088 32.571 31.700 -0.362 0.000 0.977 5 A N 1.027 123.806 122.820 -0.068 0.000 2.356 5 A HA 0.828 5.152 4.320 0.006 0.000 0.323 5 A C -1.014 176.615 177.584 0.074 0.000 1.119 5 A CA -0.628 51.333 52.037 -0.126 0.000 0.790 5 A CB 1.268 20.105 19.000 -0.271 0.000 1.273 5 A HN 0.534 nan 8.150 nan 0.000 0.452 6 A N 0.854 123.688 122.820 0.023 0.000 2.422 6 A HA 0.663 4.986 4.320 0.006 0.000 0.302 6 A C -1.034 176.570 177.584 0.033 0.000 1.041 6 A CA -0.425 51.616 52.037 0.007 0.000 0.708 6 A CB 1.336 20.248 19.000 -0.147 0.000 1.257 6 A HN 1.159 nan 8.150 nan 0.000 0.414 7 V N 1.935 121.874 119.914 0.041 0.000 2.439 7 V HA 0.533 4.656 4.120 0.006 0.000 0.282 7 V C -0.409 175.688 176.094 0.006 0.000 1.039 7 V CA -0.349 61.988 62.300 0.062 0.000 0.913 7 V CB 1.400 33.274 31.823 0.084 0.000 0.983 7 V HN 0.647 nan 8.190 nan 0.000 0.460 8 V N 3.983 123.921 119.914 0.040 0.000 2.447 8 V HA 0.363 4.486 4.120 0.006 0.000 0.292 8 V C 0.288 176.429 176.094 0.078 0.000 1.021 8 V CA -0.621 61.694 62.300 0.025 0.000 0.850 8 V CB 2.009 33.846 31.823 0.022 0.000 1.005 8 V HN 1.013 nan 8.190 nan 0.000 0.426 9 T N 0.743 115.312 114.554 0.025 0.000 2.899 9 T HA 0.504 4.857 4.350 0.006 0.000 0.295 9 T C 1.037 175.867 174.700 0.218 0.000 1.033 9 T CA 0.341 62.462 62.100 0.035 0.000 1.084 9 T CB 1.311 70.046 68.868 -0.221 0.000 0.979 9 T HN 1.958 nan 8.240 nan 0.000 0.532 10 G N 0.945 110.071 108.800 0.543 0.000 2.369 10 G HA2 0.048 4.011 3.960 0.006 0.000 0.286 10 G HA3 0.048 4.011 3.960 0.006 0.000 0.286 10 G C 0.547 175.559 174.900 0.186 0.000 0.938 10 G CA -0.042 45.249 45.100 0.318 0.000 1.271 10 G HN 1.577 nan 8.290 nan 0.000 0.488 11 A N -0.312 122.617 122.820 0.181 0.000 2.500 11 A HA 0.766 5.089 4.320 0.006 0.000 0.267 11 A C 2.066 179.694 177.584 0.073 0.000 1.290 11 A CA 1.104 53.207 52.037 0.110 0.000 0.928 11 A CB 0.089 19.154 19.000 0.108 0.000 1.066 11 A HN 1.701 nan 8.150 nan 0.000 0.516 12 A N -0.006 122.860 122.820 0.076 0.000 1.898 12 A HA 0.214 4.538 4.320 0.006 0.000 0.214 12 A C 1.218 178.805 177.584 0.005 0.000 1.183 12 A CA 1.068 53.118 52.037 0.021 0.000 0.622 12 A CB 0.137 19.140 19.000 0.006 0.000 0.824 12 A HN 0.366 nan 8.150 nan 0.000 0.444 13 K N -2.847 117.566 120.400 0.022 0.000 2.430 13 K HA 0.541 4.865 4.320 0.006 0.000 0.268 13 K C -0.187 176.420 176.600 0.013 0.000 1.043 13 K CA -0.916 55.377 56.287 0.010 0.000 0.899 13 K CB 1.961 34.465 32.500 0.007 0.000 1.472 13 K HN 0.288 nan 8.250 nan 0.000 0.451 14 R N -0.492 120.009 120.500 0.002 0.000 3.835 14 R HA -0.317 4.026 4.340 0.006 0.000 0.455 14 R C 1.668 177.964 176.300 -0.008 0.000 0.241 14 R CA 1.630 57.726 56.100 -0.006 0.000 1.439 14 R CB -1.620 28.674 30.300 -0.010 0.000 0.987 14 R HN 0.616 nan 8.270 nan 0.000 0.570 15 I N 0.246 120.807 120.570 -0.015 0.000 2.142 15 I HA -0.205 3.968 4.170 0.006 0.000 0.240 15 I C 2.506 178.619 176.117 -0.006 0.000 1.078 15 I CA 2.007 63.296 61.300 -0.018 0.000 1.343 15 I CB -0.654 37.327 38.000 -0.033 0.000 1.046 15 I HN 0.784 nan 8.210 nan 0.000 0.405 16 G N 0.170 108.974 108.800 0.006 0.000 2.462 16 G HA2 -0.267 3.696 3.960 0.006 0.000 0.220 16 G HA3 -0.267 3.696 3.960 0.006 0.000 0.220 16 G C 1.792 176.704 174.900 0.020 0.000 1.121 16 G CA 0.459 45.570 45.100 0.018 0.000 0.758 16 G HN 0.282 nan 8.290 nan 0.000 0.559 17 R N 0.271 120.780 120.500 0.016 0.000 2.090 17 R HA 0.084 4.427 4.340 0.006 0.000 0.228 17 R C 2.862 179.164 176.300 0.004 0.000 1.110 17 R CA 1.207 57.313 56.100 0.009 0.000 0.973 17 R CB -0.250 30.052 30.300 0.003 0.000 0.869 17 R HN 0.301 nan 8.270 nan 0.000 0.440 18 A N 1.032 123.853 122.820 0.001 0.000 1.898 18 A HA -0.101 4.222 4.320 0.006 0.000 0.216 18 A C 2.101 179.687 177.584 0.003 0.000 1.181 18 A CA 1.072 53.110 52.037 0.002 0.000 0.620 18 A CB -0.415 18.583 19.000 -0.003 0.000 0.819 18 A HN 0.293 nan 8.150 nan 0.000 0.442 19 I N -0.036 120.532 120.570 -0.004 0.000 2.163 19 I HA -0.327 3.846 4.170 0.006 0.000 0.243 19 I C 2.997 179.108 176.117 -0.010 0.000 1.085 19 I CA 1.203 62.494 61.300 -0.015 0.000 1.347 19 I CB -0.400 37.585 38.000 -0.026 0.000 1.044 19 I HN 0.362 nan 8.210 nan 0.000 0.408 20 A N 0.465 123.287 122.820 0.003 0.000 1.865 20 A HA -0.170 4.153 4.320 0.006 0.000 0.217 20 A C 2.436 180.049 177.584 0.049 0.000 1.191 20 A CA 2.047 54.096 52.037 0.019 0.000 0.623 20 A CB -1.087 17.925 19.000 0.021 0.000 0.826 20 A HN 0.240 nan 8.150 nan 0.000 0.444 21 V N 0.031 119.965 119.914 0.034 0.000 2.343 21 V HA -0.273 3.851 4.120 0.006 0.000 0.247 21 V C 2.549 178.698 176.094 0.092 0.000 1.051 21 V CA 2.510 64.842 62.300 0.053 0.000 1.036 21 V CB -0.675 31.162 31.823 0.023 0.000 0.654 21 V HN 0.673 nan 8.190 nan 0.000 0.451 22 K N -0.122 120.312 120.400 0.057 0.000 2.025 22 K HA -0.080 4.244 4.320 0.006 0.000 0.207 22 K C 2.095 178.736 176.600 0.068 0.000 1.049 22 K CA 1.308 57.627 56.287 0.053 0.000 0.933 22 K CB -0.259 32.258 32.500 0.027 0.000 0.714 22 K HN 0.343 nan 8.250 nan 0.000 0.438 23 L N 0.227 121.476 121.223 0.043 0.000 2.127 23 L HA -0.241 4.103 4.340 0.006 0.000 0.211 23 L C 2.659 179.635 176.870 0.176 0.000 1.089 23 L CA 1.299 56.160 54.840 0.034 0.000 0.757 23 L CB -0.501 41.488 42.059 -0.116 0.000 0.899 23 L HN 0.462 nan 8.230 nan 0.000 0.434 24 H N 0.095 119.201 119.070 0.061 0.000 2.333 24 H HA -0.146 4.412 4.556 0.003 0.000 0.302 24 H C 2.126 177.487 175.328 0.055 0.000 1.075 24 H CA 1.637 57.720 56.048 0.060 0.000 1.348 24 H CB 0.272 30.053 29.762 0.033 0.000 1.393 24 H HN 0.429 nan 8.280 nan 0.000 0.509 25 Q N -0.382 119.483 119.800 0.110 0.000 2.234 25 Q HA -0.096 4.247 4.340 0.006 0.000 0.206 25 Q C 2.093 178.103 176.000 0.016 0.000 0.980 25 Q CA 1.774 57.605 55.803 0.047 0.000 0.869 25 Q CB 0.125 28.904 28.738 0.067 0.000 0.912 25 Q HN 0.443 nan 8.270 nan 0.000 0.436 26 T N -1.285 113.305 114.554 0.061 0.000 2.904 26 T HA -0.005 4.348 4.350 0.006 0.000 0.267 26 T C 1.325 176.022 174.700 -0.004 0.000 1.059 26 T CA 1.274 63.423 62.100 0.081 0.000 1.137 26 T CB 0.068 69.064 68.868 0.214 0.000 0.879 26 T HN 0.588 nan 8.240 nan 0.000 0.467 27 G N -0.534 108.233 108.800 -0.055 0.000 2.370 27 G HA2 -0.107 3.856 3.960 0.006 0.000 0.174 27 G HA3 -0.107 3.856 3.960 0.006 0.000 0.174 27 G C -0.174 174.562 174.900 -0.274 0.000 1.002 27 G CA -0.811 44.167 45.100 -0.204 0.000 0.730 27 G HN 0.429 nan 8.290 nan 0.000 0.497 28 Y N 1.547 121.741 120.300 -0.176 0.000 2.336 28 Y HA 0.558 5.111 4.550 0.006 0.000 0.331 28 Y C 1.422 177.193 175.900 -0.215 0.000 1.211 28 Y CA -0.027 57.970 58.100 -0.173 0.000 1.346 28 Y CB 0.573 38.967 38.460 -0.111 0.000 1.271 28 Y HN 0.020 nan 8.280 nan 0.000 0.538 29 R N 2.357 122.742 120.500 -0.193 0.000 2.254 29 R HA 0.481 4.824 4.340 0.006 0.000 0.318 29 R C -0.974 175.059 176.300 -0.444 0.000 1.031 29 R CA -0.759 55.073 56.100 -0.447 0.000 0.905 29 R CB 0.744 30.431 30.300 -1.021 0.000 1.050 29 R HN 0.516 nan 8.270 nan 0.000 0.456 30 V N 0.067 119.911 119.914 -0.117 0.000 2.715 30 V HA 0.572 4.695 4.120 0.006 0.000 0.310 30 V C -0.163 176.065 176.094 0.224 0.000 1.054 30 V CA -0.906 61.422 62.300 0.047 0.000 0.928 30 V CB 2.123 34.004 31.823 0.098 0.000 1.007 30 V HN 0.378 nan 8.190 nan 0.000 0.437 31 V N 5.503 125.560 119.914 0.238 0.000 2.328 31 V HA 0.424 4.548 4.120 0.006 0.000 0.278 31 V C 0.136 176.349 176.094 0.197 0.000 1.021 31 V CA -0.250 62.212 62.300 0.270 0.000 0.838 31 V CB 1.046 33.036 31.823 0.278 0.000 0.999 31 V HN 0.794 nan 8.190 nan 0.000 0.447 32 I N 5.855 126.534 120.570 0.182 0.000 2.278 32 I HA 0.192 4.366 4.170 0.006 0.000 0.296 32 I C 0.696 176.953 176.117 0.234 0.000 1.121 32 I CA -0.005 61.396 61.300 0.167 0.000 1.267 32 I CB -0.096 37.969 38.000 0.109 0.000 1.447 32 I HN 0.644 nan 8.210 nan 0.000 0.509 33 H N 8.054 127.213 119.070 0.148 0.000 2.562 33 H HA 0.282 4.841 4.556 0.005 0.000 0.352 33 H C -1.299 174.166 175.328 0.228 0.000 1.125 33 H CA -0.037 56.101 56.048 0.149 0.000 1.379 33 H CB 1.111 30.922 29.762 0.082 0.000 1.464 33 H HN 0.591 nan 8.280 nan 0.000 0.563 34 Y N 2.111 121.997 120.300 -0.690 0.000 2.689 34 Y HA 0.266 4.820 4.550 0.006 0.000 0.333 34 Y C 0.089 175.714 175.900 -0.458 0.000 1.190 34 Y CA -0.858 56.985 58.100 -0.429 0.000 1.063 34 Y CB 1.199 39.567 38.460 -0.153 0.000 1.294 34 Y HN 0.676 nan 8.280 nan 0.000 0.466 35 H N -0.376 118.539 119.070 -0.258 0.000 2.179 35 H HA 0.305 4.864 4.556 0.005 0.000 0.246 35 H C -0.076 175.239 175.328 -0.022 0.000 0.904 35 H CA 0.471 56.378 56.048 -0.235 0.000 1.113 35 H CB 0.808 30.548 29.762 -0.037 0.000 1.396 35 H HN 0.728 nan 8.280 nan 0.000 0.484 36 N N 0.131 118.870 118.700 0.064 0.000 2.239 36 N HA 0.065 4.808 4.740 0.006 0.000 0.208 36 N C -0.336 175.254 175.510 0.133 0.000 1.200 36 N CA 0.135 53.195 53.050 0.017 0.000 0.895 36 N CB 1.096 39.542 38.487 -0.067 0.000 1.085 36 N HN -0.015 nan 8.380 nan 0.000 0.500 37 S N 1.249 117.056 115.700 0.179 0.000 3.869 37 S HA 0.361 4.834 4.470 0.006 0.000 0.241 37 S C 1.216 175.618 174.600 -0.330 0.000 1.363 37 S CA -0.332 57.860 58.200 -0.012 0.000 0.894 37 S CB 0.756 63.956 63.200 0.001 0.000 1.519 37 S HN 0.312 nan 8.310 nan 0.000 0.470 38 A N 2.573 125.187 122.820 -0.344 0.000 1.854 38 A HA -0.048 4.275 4.320 0.006 0.000 0.214 38 A C 1.998 179.320 177.584 -0.436 0.000 1.192 38 A CA 0.823 52.475 52.037 -0.642 0.000 0.611 38 A CB -0.336 18.555 19.000 -0.182 0.000 0.832 38 A HN 0.625 nan 8.150 nan 0.000 0.442 39 E N -0.202 119.861 120.200 -0.228 0.000 2.085 39 E HA -0.154 4.199 4.350 0.006 0.000 0.194 39 E C 2.287 178.791 176.600 -0.161 0.000 0.994 39 E CA 0.980 57.286 56.400 -0.156 0.000 0.801 39 E CB -0.260 29.383 29.700 -0.094 0.000 0.743 39 E HN 0.605 nan 8.360 nan 0.000 0.453 40 A N 1.337 124.056 122.820 -0.169 0.000 1.898 40 A HA -0.086 4.237 4.320 0.006 0.000 0.216 40 A C 2.360 179.851 177.584 -0.155 0.000 1.181 40 A CA 1.638 53.597 52.037 -0.130 0.000 0.620 40 A CB -0.530 18.415 19.000 -0.092 0.000 0.819 40 A HN 0.296 nan 8.150 nan 0.000 0.442 41 A N -0.647 122.012 122.820 -0.268 0.000 1.898 41 A HA 0.044 4.367 4.320 0.006 0.000 0.216 41 A C 2.211 179.689 177.584 -0.177 0.000 1.181 41 A CA 1.715 53.606 52.037 -0.244 0.000 0.620 41 A CB -0.835 17.893 19.000 -0.452 0.000 0.819 41 A HN 0.370 nan 8.150 nan 0.000 0.442 42 V N -0.520 119.265 119.914 -0.214 0.000 2.358 42 V HA -0.176 3.947 4.120 0.006 0.000 0.246 42 V C 2.771 178.815 176.094 -0.084 0.000 1.047 42 V CA 2.171 64.397 62.300 -0.124 0.000 1.035 42 V CB -0.649 31.102 31.823 -0.120 0.000 0.658 42 V HN 0.644 nan 8.190 nan 0.000 0.452 43 S N -0.177 115.469 115.700 -0.090 0.000 2.382 43 S HA -0.186 4.287 4.470 0.006 0.000 0.228 43 S C 1.923 176.489 174.600 -0.057 0.000 1.027 43 S CA 1.910 60.071 58.200 -0.065 0.000 0.991 43 S CB -0.288 62.874 63.200 -0.063 0.000 0.823 43 S HN 0.444 nan 8.310 nan 0.000 0.469 44 L N 1.836 123.021 121.223 -0.064 0.000 2.027 44 L HA 0.190 4.534 4.340 0.006 0.000 0.206 44 L C 2.518 179.347 176.870 -0.068 0.000 1.074 44 L CA 2.080 56.883 54.840 -0.061 0.000 0.745 44 L CB -1.271 40.756 42.059 -0.054 0.000 0.898 44 L HN 0.285 nan 8.230 nan 0.000 0.433 45 A N -0.570 122.219 122.820 -0.052 0.000 1.917 45 A HA -0.335 3.988 4.320 0.006 0.000 0.219 45 A C 2.088 179.651 177.584 -0.036 0.000 1.182 45 A CA 2.173 54.189 52.037 -0.035 0.000 0.633 45 A CB -1.149 17.849 19.000 -0.005 0.000 0.819 45 A HN 0.631 nan 8.150 nan 0.000 0.448 46 D N -0.761 119.619 120.400 -0.034 0.000 2.097 46 D HA -0.189 4.454 4.640 0.006 0.000 0.195 46 D C 1.955 178.239 176.300 -0.027 0.000 0.989 46 D CA 1.659 55.645 54.000 -0.024 0.000 0.827 46 D CB -0.266 40.520 40.800 -0.024 0.000 0.966 46 D HN 0.628 nan 8.370 nan 0.000 0.456 47 E N -0.638 119.537 120.200 -0.042 0.000 2.106 47 E HA -0.113 4.240 4.350 0.006 0.000 0.192 47 E C 2.300 178.864 176.600 -0.061 0.000 0.984 47 E CA 0.565 56.940 56.400 -0.041 0.000 0.806 47 E CB -0.043 29.631 29.700 -0.043 0.000 0.750 47 E HN 0.349 nan 8.360 nan 0.000 0.458 48 L N 0.745 121.888 121.223 -0.133 0.000 2.156 48 L HA -0.106 4.237 4.340 0.006 0.000 0.208 48 L C 2.204 179.023 176.870 -0.084 0.000 1.095 48 L CA 0.511 55.176 54.840 -0.292 0.000 0.770 48 L CB -0.333 41.366 42.059 -0.600 0.000 0.914 48 L HN 0.134 nan 8.230 nan 0.000 0.439 49 N N 0.395 119.083 118.700 -0.020 0.000 2.250 49 N HA -0.111 4.633 4.740 0.006 0.000 0.181 49 N C 1.704 177.245 175.510 0.052 0.000 1.017 49 N CA 0.939 54.019 53.050 0.049 0.000 0.866 49 N CB 0.029 38.542 38.487 0.042 0.000 0.985 49 N HN 0.293 nan 8.380 nan 0.000 0.429 50 K N 0.585 121.003 120.400 0.029 0.000 2.280 50 K HA -0.138 4.186 4.320 0.006 0.000 0.202 50 K C 1.595 178.222 176.600 0.044 0.000 1.047 50 K CA 0.895 57.199 56.287 0.029 0.000 0.942 50 K CB 0.149 32.658 32.500 0.015 0.000 0.739 50 K HN 0.075 nan 8.250 nan 0.000 0.457 51 E N 0.555 120.796 120.200 0.068 0.000 2.030 51 E HA 0.035 4.388 4.350 0.006 0.000 0.189 51 E C -0.095 176.565 176.600 0.100 0.000 0.974 51 E CA 1.044 57.499 56.400 0.093 0.000 0.807 51 E CB 0.465 30.250 29.700 0.141 0.000 0.771 51 E HN 0.003 nan 8.360 nan 0.000 0.451 52 R N 0.161 120.752 120.500 0.152 0.000 2.513 52 R HA 0.458 4.801 4.340 0.006 0.000 0.301 52 R C -0.919 175.452 176.300 0.118 0.000 0.968 52 R CA -0.484 55.680 56.100 0.107 0.000 0.872 52 R CB 2.116 32.457 30.300 0.067 0.000 1.177 52 R HN -0.022 nan 8.270 nan 0.000 0.444 53 S N 2.855 118.602 115.700 0.080 0.000 2.549 53 S HA 0.051 4.524 4.470 0.006 0.000 0.283 53 S C 0.440 175.100 174.600 0.100 0.000 1.320 53 S CA -0.352 57.894 58.200 0.078 0.000 1.058 53 S CB 0.246 63.477 63.200 0.053 0.000 0.882 53 S HN 0.712 nan 8.310 nan 0.000 0.498 54 N N 0.626 119.396 118.700 0.117 0.000 2.780 54 N HA -0.140 4.603 4.740 0.006 0.000 0.247 54 N C 0.550 176.224 175.510 0.273 0.000 1.076 54 N CA 1.188 54.332 53.050 0.157 0.000 0.688 54 N CB -1.724 36.834 38.487 0.117 0.000 0.957 54 N HN 0.899 nan 8.380 nan 0.000 0.551 55 T N -4.697 110.031 114.554 0.290 0.000 2.969 55 T HA 0.527 4.880 4.350 0.006 0.000 0.258 55 T C 0.470 175.391 174.700 0.368 0.000 0.962 55 T CA 0.548 62.840 62.100 0.320 0.000 0.903 55 T CB 0.863 69.912 68.868 0.302 0.000 1.177 55 T HN 0.463 nan 8.240 nan 0.000 0.511 56 A N 1.818 124.827 122.820 0.315 0.000 2.343 56 A HA 0.827 5.151 4.320 0.006 0.000 0.308 56 A C -0.373 177.337 177.584 0.211 0.000 1.092 56 A CA -0.701 51.480 52.037 0.240 0.000 0.751 56 A CB 1.638 20.670 19.000 0.054 0.000 1.203 56 A HN 0.912 nan 8.150 nan 0.000 0.452 57 V N 0.509 120.564 119.914 0.235 0.000 3.141 57 V HA 0.953 5.076 4.120 0.006 0.000 0.312 57 V C -0.087 176.087 176.094 0.134 0.000 1.157 57 V CA -0.431 61.947 62.300 0.129 0.000 1.041 57 V CB 1.258 33.106 31.823 0.042 0.000 1.071 57 V HN 1.711 nan 8.190 nan 0.000 0.441 58 V N -1.247 118.735 119.914 0.113 0.000 2.960 58 V HA 0.900 5.023 4.120 0.006 0.000 0.315 58 V C -0.447 175.747 176.094 0.166 0.000 1.087 58 V CA -0.452 61.943 62.300 0.159 0.000 0.982 58 V CB 1.365 33.283 31.823 0.159 0.000 1.039 58 V HN 1.675 nan 8.190 nan 0.000 0.437 59 C N 4.376 123.792 119.300 0.194 0.000 2.789 59 C HA 0.433 4.897 4.460 0.006 0.000 0.367 59 C C -0.571 174.380 174.990 -0.065 0.000 1.062 59 C CA -0.309 58.775 59.018 0.110 0.000 1.297 59 C CB 0.748 28.576 27.740 0.147 0.000 1.794 59 C HN 1.115 nan 8.230 nan 0.000 0.474 60 Q N 3.312 122.972 119.800 -0.234 0.000 2.286 60 Q HA 0.679 5.022 4.340 0.006 0.000 0.257 60 Q C -0.447 175.385 176.000 -0.280 0.000 0.941 60 Q CA 0.390 55.785 55.803 -0.679 0.000 0.912 60 Q CB 1.653 29.969 28.738 -0.703 0.000 1.192 60 Q HN 1.014 nan 8.270 nan 0.000 0.410 61 A N 3.794 126.476 122.820 -0.230 0.000 2.566 61 A HA 0.346 4.669 4.320 0.006 0.000 0.297 61 A C -1.579 176.121 177.584 0.193 0.000 1.059 61 A CA -0.792 51.285 52.037 0.066 0.000 0.691 61 A CB 1.481 20.596 19.000 0.191 0.000 1.282 61 A HN 0.685 nan 8.150 nan 0.000 0.401 62 D N 1.462 121.966 120.400 0.173 0.000 2.249 62 D HA 0.486 5.130 4.640 0.006 0.000 0.246 62 D C 0.345 176.636 176.300 -0.014 0.000 1.114 62 D CA -0.095 53.932 54.000 0.045 0.000 0.854 62 D CB 0.909 41.795 40.800 0.143 0.000 1.132 62 D HN 0.356 nan 8.370 nan 0.000 0.461 63 L N 2.527 123.696 121.223 -0.089 0.000 2.640 63 L HA 0.141 4.484 4.340 0.006 0.000 0.230 63 L C 0.686 177.535 176.870 -0.035 0.000 1.123 63 L CA -0.063 54.754 54.840 -0.039 0.000 0.900 63 L CB 0.109 42.143 42.059 -0.041 0.000 1.146 63 L HN 0.323 nan 8.230 nan 0.000 0.484 64 T N 0.903 115.424 114.554 -0.056 0.000 2.933 64 T HA -0.091 4.262 4.350 0.006 0.000 0.306 64 T C 0.381 175.087 174.700 0.009 0.000 1.045 64 T CA 0.127 62.218 62.100 -0.014 0.000 1.143 64 T CB 0.219 69.083 68.868 -0.006 0.000 1.003 64 T HN 0.134 nan 8.240 nan 0.000 0.540 65 N N 2.102 120.814 118.700 0.019 0.000 2.468 65 N HA 0.285 5.028 4.740 0.006 0.000 0.265 65 N C -0.293 175.232 175.510 0.025 0.000 1.199 65 N CA 0.143 53.208 53.050 0.025 0.000 0.928 65 N CB 0.357 38.860 38.487 0.026 0.000 1.059 65 N HN 0.768 nan 8.380 nan 0.000 0.467 66 S N 2.139 117.855 115.700 0.026 0.000 2.703 66 S HA 0.341 4.814 4.470 0.006 0.000 0.273 66 S C 0.175 174.791 174.600 0.025 0.000 1.178 66 S CA -0.946 57.269 58.200 0.025 0.000 0.838 66 S CB 0.631 63.846 63.200 0.024 0.000 1.178 66 S HN 0.434 nan 8.310 nan 0.000 0.494 67 N N 0.483 119.196 118.700 0.022 0.000 2.459 67 N HA -0.017 4.727 4.740 0.006 0.000 0.181 67 N C 1.507 177.029 175.510 0.021 0.000 1.046 67 N CA 1.402 54.465 53.050 0.021 0.000 0.904 67 N CB -0.296 38.201 38.487 0.017 0.000 0.964 67 N HN 0.729 nan 8.380 nan 0.000 0.444 68 V N -1.903 118.023 119.914 0.020 0.000 3.542 68 V HA 0.196 4.319 4.120 0.006 0.000 0.296 68 V C 1.751 177.857 176.094 0.020 0.000 1.364 68 V CA -0.068 62.242 62.300 0.018 0.000 1.118 68 V CB -0.335 31.499 31.823 0.018 0.000 0.972 68 V HN -0.059 nan 8.190 nan 0.000 0.430 69 L N 1.493 122.730 121.223 0.023 0.000 2.027 69 L HA 0.175 4.518 4.340 0.006 0.000 0.206 69 L C -0.049 176.832 176.870 0.018 0.000 1.074 69 L CA 2.292 57.146 54.840 0.023 0.000 0.745 69 L CB -1.437 40.640 42.059 0.030 0.000 0.898 69 L HN 0.249 nan 8.230 nan 0.000 0.433 70 P HA -0.213 nan 4.420 nan 0.000 0.214 70 P C 1.572 178.869 177.300 -0.006 0.000 1.163 70 P CA 2.293 65.397 63.100 0.007 0.000 0.889 70 P CB -0.232 31.476 31.700 0.014 0.000 0.790 71 A N -0.890 121.929 122.820 -0.000 0.000 1.933 71 A HA -0.173 4.150 4.320 0.006 0.000 0.218 71 A C 2.336 179.922 177.584 0.003 0.000 1.175 71 A CA 2.125 54.160 52.037 -0.003 0.000 0.628 71 A CB -1.540 17.460 19.000 0.000 0.000 0.814 71 A HN 0.129 nan 8.150 nan 0.000 0.444 72 S N -0.582 115.124 115.700 0.010 0.000 2.353 72 S HA -0.231 4.242 4.470 0.006 0.000 0.222 72 S C 1.964 176.573 174.600 0.015 0.000 1.035 72 S CA 1.599 59.810 58.200 0.018 0.000 1.025 72 S CB -0.812 62.403 63.200 0.025 0.000 0.902 72 S HN 0.736 nan 8.310 nan 0.000 0.440 73 C N 1.372 120.673 119.300 0.001 0.000 2.425 73 C HA -0.061 4.402 4.460 0.006 0.000 0.277 73 C C 2.683 177.671 174.990 -0.003 0.000 1.280 73 C CA 0.758 59.769 59.018 -0.012 0.000 1.744 73 C CB -1.282 26.442 27.740 -0.028 0.000 1.989 73 C HN 0.698 nan 8.230 nan 0.000 0.491 74 E N 0.869 121.063 120.200 -0.010 0.000 2.110 74 E HA -0.192 4.161 4.350 0.006 0.000 0.193 74 E C 2.023 178.627 176.600 0.006 0.000 0.988 74 E CA 1.134 57.526 56.400 -0.014 0.000 0.804 74 E CB 0.006 29.687 29.700 -0.031 0.000 0.745 74 E HN 0.523 nan 8.360 nan 0.000 0.458 75 E N 0.357 120.567 120.200 0.016 0.000 2.107 75 E HA -0.135 4.218 4.350 0.006 0.000 0.191 75 E C 2.191 178.827 176.600 0.059 0.000 0.982 75 E CA 0.768 57.187 56.400 0.031 0.000 0.809 75 E CB -0.131 29.585 29.700 0.027 0.000 0.756 75 E HN 0.487 nan 8.360 nan 0.000 0.459 76 I N 0.886 121.496 120.570 0.065 0.000 2.226 76 I HA -0.237 3.936 4.170 0.006 0.000 0.245 76 I C 2.208 178.400 176.117 0.125 0.000 1.100 76 I CA 0.702 62.058 61.300 0.094 0.000 1.374 76 I CB -0.301 37.737 38.000 0.063 0.000 1.057 76 I HN 0.050 nan 8.210 nan 0.000 0.413 77 I N 1.130 121.773 120.570 0.121 0.000 2.226 77 I HA -0.263 3.910 4.170 0.006 0.000 0.245 77 I C 2.203 178.467 176.117 0.245 0.000 1.100 77 I CA 1.664 63.082 61.300 0.197 0.000 1.374 77 I CB -1.608 36.487 38.000 0.159 0.000 1.057 77 I HN 0.286 nan 8.210 nan 0.000 0.413 78 N N 0.943 119.725 118.700 0.136 0.000 2.069 78 N HA -0.152 4.591 4.740 0.006 0.000 0.191 78 N C 2.024 177.629 175.510 0.158 0.000 1.031 78 N CA 1.664 54.786 53.050 0.121 0.000 0.852 78 N CB -0.297 38.214 38.487 0.040 0.000 1.018 78 N HN 0.189 nan 8.380 nan 0.000 0.423 79 S N -0.330 115.444 115.700 0.123 0.000 2.372 79 S HA -0.247 4.227 4.470 0.006 0.000 0.227 79 S C 2.283 176.941 174.600 0.096 0.000 1.044 79 S CA 1.271 59.526 58.200 0.091 0.000 1.050 79 S CB -0.884 62.376 63.200 0.099 0.000 0.901 79 S HN 0.577 nan 8.310 nan 0.000 0.447 80 C N 0.619 120.039 119.300 0.200 0.000 2.432 80 C HA -0.048 4.415 4.460 0.006 0.000 0.277 80 C C 2.280 177.389 174.990 0.198 0.000 1.249 80 C CA 0.529 59.713 59.018 0.278 0.000 1.725 80 C CB -1.642 26.273 27.740 0.292 0.000 2.028 80 C HN 0.577 nan 8.230 nan 0.000 0.477 81 F N 0.850 120.861 119.950 0.101 0.000 2.293 81 F HA -0.021 4.510 4.527 0.007 0.000 0.300 81 F C 2.651 178.459 175.800 0.013 0.000 1.086 81 F CA 1.528 59.566 58.000 0.062 0.000 1.375 81 F CB -0.277 38.739 39.000 0.025 0.000 1.045 81 F HN 0.199 nan 8.300 nan 0.000 0.516 82 R N -0.706 119.878 120.500 0.140 0.000 2.080 82 R HA 0.039 4.383 4.340 0.006 0.000 0.222 82 R C 2.356 178.603 176.300 -0.089 0.000 1.107 82 R CA 1.030 57.149 56.100 0.031 0.000 0.980 82 R CB -0.515 29.794 30.300 0.015 0.000 0.879 82 R HN 0.206 nan 8.270 nan 0.000 0.439 83 A N -0.253 122.416 122.820 -0.253 0.000 1.970 83 A HA 0.005 4.328 4.320 0.006 0.000 0.216 83 A C 1.388 178.589 177.584 -0.637 0.000 1.170 83 A CA 0.925 52.614 52.037 -0.580 0.000 0.645 83 A CB -0.051 18.350 19.000 -0.998 0.000 0.816 83 A HN 0.275 nan 8.150 nan 0.000 0.447 84 F N -2.257 117.695 119.950 0.002 0.000 2.784 84 F HA 0.372 4.900 4.527 0.002 0.000 0.323 84 F C 1.740 177.499 175.800 -0.069 0.000 1.085 84 F CA 0.367 58.346 58.000 -0.034 0.000 1.196 84 F CB 0.580 39.551 39.000 -0.048 0.000 1.053 84 F HN 0.311 nan 8.300 nan 0.000 0.578 85 G N 2.090 110.928 108.800 0.063 0.000 2.155 85 G HA2 -0.301 3.662 3.960 0.006 0.000 0.257 85 G HA3 -0.301 3.662 3.960 0.006 0.000 0.257 85 G C 0.163 174.982 174.900 -0.134 0.000 0.983 85 G CA 0.488 45.606 45.100 0.030 0.000 0.676 85 G HN 0.568 nan 8.290 nan 0.000 0.528 86 R N -2.399 117.867 120.500 -0.390 0.000 2.712 86 R HA 0.661 5.004 4.340 0.006 0.000 0.272 86 R C -1.640 174.196 176.300 -0.773 0.000 1.032 86 R CA -0.456 55.244 56.100 -0.667 0.000 0.874 86 R CB 0.855 31.003 30.300 -0.253 0.000 1.256 86 R HN 0.677 nan 8.270 nan 0.000 0.468 87 C N 1.791 120.661 119.300 -0.718 0.000 2.620 87 C HA 0.437 4.900 4.460 0.006 0.000 0.356 87 C C -0.163 174.869 174.990 0.069 0.000 1.082 87 C CA -0.354 58.532 59.018 -0.220 0.000 1.293 87 C CB 1.044 28.745 27.740 -0.063 0.000 1.836 87 C HN 0.977 nan 8.230 nan 0.000 0.453 88 D N 2.275 122.789 120.400 0.190 0.000 2.431 88 D HA 0.167 4.810 4.640 0.006 0.000 0.227 88 D C 0.008 176.516 176.300 0.346 0.000 1.030 88 D CA 0.763 54.921 54.000 0.262 0.000 0.897 88 D CB 1.044 41.962 40.800 0.197 0.000 1.058 88 D HN 0.351 nan 8.370 nan 0.000 0.500 89 V N 1.789 121.823 119.914 0.200 0.000 2.686 89 V HA 0.319 4.443 4.120 0.006 0.000 0.306 89 V C -1.267 174.723 176.094 -0.172 0.000 1.065 89 V CA -0.874 61.390 62.300 -0.059 0.000 0.894 89 V CB 2.960 34.680 31.823 -0.172 0.000 1.004 89 V HN -0.010 nan 8.190 nan 0.000 0.424 90 L N 6.290 127.279 121.223 -0.390 0.000 2.356 90 L HA 0.791 5.134 4.340 0.006 0.000 0.277 90 L C -0.935 175.789 176.870 -0.243 0.000 0.996 90 L CA -0.094 54.543 54.840 -0.338 0.000 0.822 90 L CB 1.925 43.650 42.059 -0.557 0.000 1.256 90 L HN 0.412 nan 8.230 nan 0.000 0.413 91 V N 5.285 125.105 119.914 -0.157 0.000 2.326 91 V HA 0.432 4.555 4.120 0.006 0.000 0.281 91 V C -0.279 175.760 176.094 -0.091 0.000 1.015 91 V CA -0.710 61.518 62.300 -0.120 0.000 0.823 91 V CB 1.153 32.916 31.823 -0.099 0.000 1.009 91 V HN 0.729 nan 8.190 nan 0.000 0.436 92 N N 4.057 122.703 118.700 -0.090 0.000 2.448 92 N HA 0.125 4.869 4.740 0.006 0.000 0.250 92 N C 0.594 176.079 175.510 -0.041 0.000 1.136 92 N CA 0.156 53.165 53.050 -0.069 0.000 0.953 92 N CB 1.092 39.541 38.487 -0.063 0.000 1.251 92 N HN 0.739 nan 8.380 nan 0.000 0.502 93 N N 1.311 119.996 118.700 -0.026 0.000 2.503 93 N HA 0.089 4.833 4.740 0.006 0.000 0.210 93 N C 0.082 175.607 175.510 0.025 0.000 1.077 93 N CA -0.193 52.856 53.050 -0.001 0.000 0.855 93 N CB 0.312 38.804 38.487 0.007 0.000 1.323 93 N HN 0.450 nan 8.380 nan 0.000 0.452 94 A N 0.387 123.230 122.820 0.037 0.000 2.565 94 A HA 0.393 4.716 4.320 0.006 0.000 0.237 94 A C -0.010 177.613 177.584 0.065 0.000 1.053 94 A CA 0.527 52.609 52.037 0.074 0.000 0.755 94 A CB -0.107 18.950 19.000 0.094 0.000 0.980 94 A HN 0.254 nan 8.150 nan 0.000 0.506 95 S N 1.249 117.002 115.700 0.089 0.000 2.626 95 S HA 0.571 5.045 4.470 0.006 0.000 0.275 95 S C -0.472 174.214 174.600 0.143 0.000 1.175 95 S CA 0.029 58.299 58.200 0.116 0.000 0.982 95 S CB 0.770 64.050 63.200 0.132 0.000 1.093 95 S HN 2.002 nan 8.310 nan 0.000 0.472 96 A N 3.804 126.713 122.820 0.148 0.000 2.401 96 A HA 0.720 5.043 4.320 0.006 0.000 0.259 96 A C -0.680 176.995 177.584 0.152 0.000 1.103 96 A CA -0.222 51.915 52.037 0.166 0.000 0.789 96 A CB -0.091 18.989 19.000 0.132 0.000 1.035 96 A HN 1.260 nan 8.150 nan 0.000 0.491 97 F N 4.318 124.246 119.950 -0.035 0.000 2.941 97 F HA 0.570 5.101 4.527 0.006 0.000 0.359 97 F C -1.270 174.576 175.800 0.077 0.000 1.231 97 F CA -0.538 57.353 58.000 -0.181 0.000 1.089 97 F CB 0.968 39.802 39.000 -0.278 0.000 1.407 97 F HN 0.723 nan 8.300 nan 0.000 0.538 98 Y N 3.337 123.386 120.300 -0.419 0.000 2.641 98 Y HA 0.741 5.294 4.550 0.005 0.000 0.333 98 Y C -3.306 172.023 175.900 -0.951 0.000 1.174 98 Y CA -3.236 54.550 58.100 -0.523 0.000 1.057 98 Y CB 0.404 38.708 38.460 -0.260 0.000 1.322 98 Y HN 0.182 nan 8.280 nan 0.000 0.457 99 P HA 0.236 nan 4.420 nan 0.000 0.271 99 P C -0.375 176.675 177.300 -0.417 0.000 1.216 99 P CA -0.059 62.391 63.100 -1.083 0.000 0.776 99 P CB 0.745 32.059 31.700 -0.643 0.000 0.881 100 T N -0.511 113.827 114.554 -0.360 0.000 3.542 100 T HA 0.390 4.743 4.350 0.006 0.000 0.276 100 T C -2.715 171.926 174.700 -0.098 0.000 1.412 100 T CA -2.164 59.847 62.100 -0.147 0.000 1.664 100 T CB -0.441 68.358 68.868 -0.115 0.000 0.863 100 T HN 0.093 nan 8.240 nan 0.000 0.661 101 P HA 0.219 nan 4.420 nan 0.000 0.266 101 P C 0.805 178.091 177.300 -0.024 0.000 1.195 101 P CA -0.425 62.648 63.100 -0.045 0.000 0.768 101 P CB 0.743 32.421 31.700 -0.037 0.000 0.838 102 L N 1.876 123.093 121.223 -0.010 0.000 2.465 102 L HA 0.002 4.346 4.340 0.006 0.000 0.224 102 L C 0.977 177.844 176.870 -0.004 0.000 1.145 102 L CA 0.561 55.397 54.840 -0.006 0.000 0.834 102 L CB -0.274 41.785 42.059 0.000 0.000 0.944 102 L HN 0.264 nan 8.230 nan 0.000 0.451 114 K N 2.450 122.806 120.400 -0.072 0.000 2.382 114 K HA 0.436 4.760 4.320 0.006 0.000 0.275 114 K C 0.690 177.281 176.600 -0.016 0.000 1.009 114 K CA 0.460 56.720 56.287 -0.046 0.000 0.970 114 K CB 0.937 33.397 32.500 -0.066 0.000 0.934 114 K HN 0.478 nan 8.250 nan 0.000 0.479 115 T N -1.350 113.203 114.554 -0.001 0.000 2.788 115 T HA 0.019 4.373 4.350 0.006 0.000 0.287 115 T C 1.254 175.966 174.700 0.020 0.000 1.007 115 T CA -0.895 61.208 62.100 0.006 0.000 1.005 115 T CB 1.247 70.118 68.868 0.006 0.000 1.012 115 T HN 0.299 nan 8.240 nan 0.000 0.530 116 V N 1.391 121.315 119.914 0.016 0.000 2.343 116 V HA -0.147 3.977 4.120 0.006 0.000 0.247 116 V C 2.789 178.898 176.094 0.025 0.000 1.051 116 V CA 2.417 64.729 62.300 0.020 0.000 1.036 116 V CB -0.969 30.860 31.823 0.009 0.000 0.654 116 V HN 1.027 nan 8.190 nan 0.000 0.451 117 E N -0.782 119.430 120.200 0.020 0.000 2.268 117 E HA -0.172 4.182 4.350 0.006 0.000 0.195 117 E C 1.884 178.503 176.600 0.031 0.000 0.995 117 E CA 1.720 58.132 56.400 0.021 0.000 0.836 117 E CB -0.884 28.825 29.700 0.015 0.000 0.763 117 E HN 0.622 nan 8.360 nan 0.000 0.491 118 T N 1.349 115.926 114.554 0.038 0.000 2.942 118 T HA -0.064 4.289 4.350 0.006 0.000 0.265 118 T C 1.900 176.653 174.700 0.090 0.000 1.062 118 T CA 1.161 63.293 62.100 0.053 0.000 1.139 118 T CB -0.024 68.870 68.868 0.044 0.000 0.883 118 T HN 0.240 nan 8.240 nan 0.000 0.468 119 Q N 0.480 120.340 119.800 0.101 0.000 2.079 119 Q HA -0.036 4.307 4.340 0.006 0.000 0.200 119 Q C 2.579 178.616 176.000 0.062 0.000 0.974 119 Q CA 0.990 56.881 55.803 0.147 0.000 0.840 119 Q CB -0.397 28.428 28.738 0.144 0.000 0.898 119 Q HN 0.328 nan 8.270 nan 0.000 0.430 120 V N 1.239 121.175 119.914 0.036 0.000 2.287 120 V HA -0.323 3.800 4.120 0.006 0.000 0.248 120 V C 2.317 178.424 176.094 0.022 0.000 1.053 120 V CA 1.979 64.289 62.300 0.016 0.000 1.027 120 V CB -1.060 30.770 31.823 0.011 0.000 0.646 120 V HN 0.413 nan 8.190 nan 0.000 0.447 121 A N -0.521 122.319 122.820 0.034 0.000 1.902 121 A HA -0.250 4.073 4.320 0.006 0.000 0.217 121 A C 2.184 179.792 177.584 0.039 0.000 1.181 121 A CA 2.036 54.094 52.037 0.034 0.000 0.623 121 A CB -0.434 18.588 19.000 0.037 0.000 0.818 121 A HN 0.656 nan 8.150 nan 0.000 0.443 122 E N -0.359 119.877 120.200 0.061 0.000 2.016 122 E HA -0.090 4.263 4.350 0.006 0.000 0.190 122 E C 2.020 178.644 176.600 0.040 0.000 0.985 122 E CA 1.216 57.658 56.400 0.071 0.000 0.802 122 E CB -0.282 29.518 29.700 0.166 0.000 0.762 122 E HN 0.584 nan 8.360 nan 0.000 0.448 123 L N 0.913 122.136 121.223 -0.001 0.000 2.056 123 L HA -0.158 4.186 4.340 0.006 0.000 0.207 123 L C 2.392 179.281 176.870 0.031 0.000 1.078 123 L CA 0.573 55.408 54.840 -0.007 0.000 0.749 123 L CB -0.285 41.724 42.059 -0.083 0.000 0.901 123 L HN 0.185 nan 8.230 nan 0.000 0.433 124 I N 0.051 120.630 120.570 0.015 0.000 2.233 124 I HA -0.129 4.045 4.170 0.006 0.000 0.243 124 I C 2.668 178.798 176.117 0.022 0.000 1.093 124 I CA 1.566 62.874 61.300 0.013 0.000 1.380 124 I CB -1.971 36.030 38.000 0.003 0.000 1.067 124 I HN 0.253 nan 8.210 nan 0.000 0.413 125 G N 1.507 110.322 108.800 0.024 0.000 2.514 125 G HA2 -0.328 3.636 3.960 0.006 0.000 0.217 125 G HA3 -0.328 3.636 3.960 0.006 0.000 0.217 125 G C 1.732 176.647 174.900 0.025 0.000 1.198 125 G CA 2.245 47.360 45.100 0.026 0.000 0.780 125 G HN 0.474 nan 8.290 nan 0.000 0.565 126 T N -0.881 113.689 114.554 0.026 0.000 2.777 126 T HA -0.091 4.262 4.350 0.006 0.000 0.266 126 T C 2.053 176.776 174.700 0.039 0.000 1.040 126 T CA 1.479 63.595 62.100 0.028 0.000 1.141 126 T CB -0.248 68.647 68.868 0.044 0.000 0.868 126 T HN 0.220 nan 8.240 nan 0.000 0.444 127 N N 1.193 119.925 118.700 0.053 0.000 2.415 127 N HA 0.322 5.065 4.740 0.006 0.000 0.176 127 N C 1.572 177.097 175.510 0.025 0.000 1.042 127 N CA 1.039 54.119 53.050 0.050 0.000 0.902 127 N CB 0.310 38.839 38.487 0.071 0.000 0.986 127 N HN 0.663 nan 8.380 nan 0.000 0.447 128 A N -0.043 122.795 122.820 0.029 0.000 1.703 128 A HA 0.305 4.628 4.320 0.006 0.000 0.211 128 A C 1.816 179.443 177.584 0.071 0.000 1.773 128 A CA -0.216 51.841 52.037 0.033 0.000 1.186 128 A CB -0.188 18.818 19.000 0.009 0.000 1.117 128 A HN -0.003 nan 8.150 nan 0.000 0.501 129 I N 1.006 121.615 120.570 0.064 0.000 2.226 129 I HA -0.209 3.964 4.170 0.006 0.000 0.245 129 I C 2.910 179.119 176.117 0.152 0.000 1.100 129 I CA 1.248 62.617 61.300 0.115 0.000 1.374 129 I CB -0.346 37.697 38.000 0.072 0.000 1.057 129 I HN 0.382 nan 8.210 nan 0.000 0.413 130 A N 1.569 124.435 122.820 0.076 0.000 1.851 130 A HA -0.131 4.192 4.320 0.006 0.000 0.216 130 A C 0.124 177.726 177.584 0.030 0.000 1.195 130 A CA 1.798 53.857 52.037 0.037 0.000 0.622 130 A CB -2.036 16.960 19.000 -0.007 0.000 0.831 130 A HN 0.240 nan 8.150 nan 0.000 0.444 131 P HA -0.210 nan 4.420 nan 0.000 0.217 131 P C 1.408 178.747 177.300 0.065 0.000 1.151 131 P CA 1.476 64.590 63.100 0.024 0.000 0.849 131 P CB -0.158 31.559 31.700 0.028 0.000 0.787 132 F N -0.259 119.680 119.950 -0.018 0.000 2.163 132 F HA -0.083 4.448 4.527 0.006 0.000 0.297 132 F C 1.863 177.664 175.800 0.001 0.000 1.094 132 F CA 1.305 59.301 58.000 -0.007 0.000 1.290 132 F CB -0.880 38.118 39.000 -0.004 0.000 1.017 132 F HN -0.250 nan 8.300 nan 0.000 0.483 133 L N -0.115 120.991 121.223 -0.195 0.000 2.072 133 L HA -0.175 4.168 4.340 0.006 0.000 0.205 133 L C 2.465 179.217 176.870 -0.197 0.000 1.079 133 L CA 0.989 55.661 54.840 -0.279 0.000 0.752 133 L CB -0.756 41.266 42.059 -0.062 0.000 0.906 133 L HN 0.206 nan 8.230 nan 0.000 0.436 134 L N -0.804 120.356 121.223 -0.106 0.000 2.083 134 L HA -0.196 4.147 4.340 0.006 0.000 0.209 134 L C 2.617 179.469 176.870 -0.029 0.000 1.083 134 L CA 1.429 56.236 54.840 -0.055 0.000 0.752 134 L CB -0.806 41.221 42.059 -0.054 0.000 0.899 134 L HN 0.263 nan 8.230 nan 0.000 0.433 135 T N -0.431 114.076 114.554 -0.079 0.000 2.708 135 T HA -0.275 4.078 4.350 0.006 0.000 0.266 135 T C 1.834 176.512 174.700 -0.037 0.000 1.037 135 T CA 1.681 63.758 62.100 -0.038 0.000 1.146 135 T CB -0.221 68.613 68.868 -0.055 0.000 0.865 135 T HN 0.293 nan 8.240 nan 0.000 0.435 136 M N 1.311 120.774 119.600 -0.228 0.000 2.082 136 M HA -0.175 4.308 4.480 0.006 0.000 0.258 136 M C 2.232 178.454 176.300 -0.130 0.000 1.069 136 M CA 1.820 56.973 55.300 -0.245 0.000 1.102 136 M CB -0.251 32.076 32.600 -0.454 0.000 1.336 136 M HN 0.148 nan 8.290 nan 0.000 0.404 137 S N 0.200 115.841 115.700 -0.098 0.000 2.383 137 S HA -0.127 4.347 4.470 0.006 0.000 0.227 137 S C 1.505 176.103 174.600 -0.004 0.000 1.026 137 S CA 1.341 59.504 58.200 -0.062 0.000 0.981 137 S CB -0.669 62.508 63.200 -0.039 0.000 0.818 137 S HN 0.624 nan 8.310 nan 0.000 0.472 138 F N 2.743 122.653 119.950 -0.066 0.000 2.102 138 F HA -0.101 4.428 4.527 0.005 0.000 0.298 138 F C 2.359 178.141 175.800 -0.030 0.000 1.105 138 F CA 1.199 59.196 58.000 -0.004 0.000 1.239 138 F CB -0.678 38.322 39.000 -0.001 0.000 0.991 138 F HN 0.181 nan 8.300 nan 0.000 0.474 139 A N -0.477 122.353 122.820 0.016 0.000 1.930 139 A HA -0.187 4.136 4.320 0.006 0.000 0.217 139 A C 2.067 179.500 177.584 -0.251 0.000 1.175 139 A CA 1.564 53.522 52.037 -0.132 0.000 0.627 139 A CB -0.872 18.094 19.000 -0.057 0.000 0.815 139 A HN 0.520 nan 8.150 nan 0.000 0.443 140 Q N -0.473 119.205 119.800 -0.203 0.000 2.084 140 Q HA -0.073 4.270 4.340 0.006 0.000 0.202 140 Q C 2.149 178.003 176.000 -0.244 0.000 0.978 140 Q CA 1.291 56.968 55.803 -0.210 0.000 0.844 140 Q CB -0.131 28.506 28.738 -0.168 0.000 0.898 140 Q HN 0.428 nan 8.270 nan 0.000 0.426 141 R N 0.202 120.530 120.500 -0.287 0.000 2.285 141 R HA -0.020 4.323 4.340 0.006 0.000 0.213 141 R C 0.311 176.440 176.300 -0.285 0.000 1.068 141 R CA 0.506 56.366 56.100 -0.400 0.000 1.004 141 R CB 0.042 29.980 30.300 -0.604 0.000 0.873 141 R HN 0.402 nan 8.270 nan 0.000 0.467 153 N N 2.853 121.583 118.700 0.049 0.000 2.790 153 N HA 0.424 5.167 4.740 0.006 0.000 0.256 153 N C -1.280 174.288 175.510 0.097 0.000 1.409 153 N CA -0.422 52.664 53.050 0.060 0.000 0.799 153 N CB 0.321 38.838 38.487 0.050 0.000 1.170 153 N HN 0.733 nan 8.380 nan 0.000 0.507 154 L N 1.491 122.783 121.223 0.116 0.000 2.265 154 L HA 0.571 4.914 4.340 0.006 0.000 0.288 154 L C 0.204 177.167 176.870 0.155 0.000 1.058 154 L CA -0.522 54.439 54.840 0.201 0.000 0.809 154 L CB 1.058 43.255 42.059 0.230 0.000 1.179 154 L HN 0.482 nan 8.230 nan 0.000 0.429 155 S N 3.402 119.165 115.700 0.105 0.000 2.541 155 S HA 0.758 5.231 4.470 0.006 0.000 0.271 155 S C -0.935 173.547 174.600 -0.197 0.000 1.133 155 S CA -0.857 57.325 58.200 -0.030 0.000 0.876 155 S CB 1.658 64.828 63.200 -0.050 0.000 1.105 155 S HN 0.410 nan 8.310 nan 0.000 0.470 156 I N 1.756 122.199 120.570 -0.213 0.000 2.562 156 I HA 0.649 4.823 4.170 0.006 0.000 0.301 156 I C -1.019 174.997 176.117 -0.168 0.000 1.003 156 I CA -1.220 59.912 61.300 -0.280 0.000 1.127 156 I CB 2.204 40.028 38.000 -0.293 0.000 1.304 156 I HN 0.497 nan 8.210 nan 0.000 0.446 157 V N 5.020 124.838 119.914 -0.159 0.000 2.482 157 V HA 0.349 4.472 4.120 0.006 0.000 0.295 157 V C -0.559 175.480 176.094 -0.091 0.000 1.026 157 V CA -0.791 61.445 62.300 -0.108 0.000 0.856 157 V CB 1.722 33.484 31.823 -0.101 0.000 1.001 157 V HN 0.639 nan 8.190 nan 0.000 0.424 158 N N 4.719 123.378 118.700 -0.068 0.000 2.426 158 N HA 0.400 5.143 4.740 0.006 0.000 0.275 158 N C -0.770 174.714 175.510 -0.044 0.000 1.019 158 N CA -0.549 52.469 53.050 -0.054 0.000 0.941 158 N CB 2.373 40.834 38.487 -0.043 0.000 1.123 158 N HN 0.446 nan 8.380 nan 0.000 0.486 159 L N 2.687 123.887 121.223 -0.038 0.000 2.369 159 L HA 0.194 4.538 4.340 0.006 0.000 0.279 159 L C 0.606 177.458 176.870 -0.030 0.000 1.108 159 L CA 0.069 54.890 54.840 -0.032 0.000 0.852 159 L CB -0.094 41.949 42.059 -0.027 0.000 1.169 159 L HN 0.553 nan 8.230 nan 0.000 0.452 160 C N 2.669 121.945 119.300 -0.039 0.000 2.560 160 C HA 0.548 5.011 4.460 0.006 0.000 0.359 160 C C 0.233 175.192 174.990 -0.052 0.000 2.885 160 C CA -0.566 58.420 59.018 -0.053 0.000 1.861 160 C CB 1.878 29.579 27.740 -0.065 0.000 2.588 160 C HN 0.701 nan 8.230 nan 0.000 0.397 161 D N -1.120 119.237 120.400 -0.071 0.000 2.896 161 D HA 0.503 5.147 4.640 0.006 0.000 0.241 161 D C 0.141 176.403 176.300 -0.064 0.000 1.188 161 D CA -0.251 53.712 54.000 -0.060 0.000 0.879 161 D CB 1.934 42.700 40.800 -0.057 0.000 1.553 161 D HN 0.545 nan 8.370 nan 0.000 0.515 162 A N 3.590 126.383 122.820 -0.046 0.000 2.119 162 A HA -0.015 4.308 4.320 0.006 0.000 0.216 162 A C 1.389 178.962 177.584 -0.019 0.000 1.152 162 A CA 0.774 52.791 52.037 -0.033 0.000 0.708 162 A CB -0.082 18.905 19.000 -0.022 0.000 0.805 162 A HN 0.549 nan 8.150 nan 0.000 0.460 163 M N 0.767 120.361 119.600 -0.010 0.000 2.637 163 M HA 0.084 4.567 4.480 0.006 0.000 0.286 163 M C 1.479 177.792 176.300 0.023 0.000 1.246 163 M CA 0.189 55.503 55.300 0.024 0.000 0.978 163 M CB -0.272 32.359 32.600 0.052 0.000 1.417 163 M HN 0.343 nan 8.290 nan 0.000 0.487 164 V N -1.879 118.015 119.914 -0.033 0.000 2.688 164 V HA -0.164 3.959 4.120 0.006 0.000 0.256 164 V C 1.095 177.225 176.094 0.061 0.000 1.084 164 V CA 1.730 63.989 62.300 -0.069 0.000 1.103 164 V CB -0.593 31.056 31.823 -0.290 0.000 0.688 164 V HN 0.323 nan 8.190 nan 0.000 0.480 165 D N -0.389 120.047 120.400 0.061 0.000 2.398 165 D HA 0.160 4.803 4.640 0.006 0.000 0.210 165 D C 0.435 176.791 176.300 0.094 0.000 1.094 165 D CA 0.243 54.307 54.000 0.108 0.000 0.839 165 D CB 0.544 41.389 40.800 0.076 0.000 0.963 165 D HN 0.606 nan 8.370 nan 0.000 0.506 166 Q N 1.442 121.295 119.800 0.089 0.000 2.907 166 Q HA 0.268 4.611 4.340 0.006 0.000 0.262 166 Q C -2.466 173.605 176.000 0.120 0.000 0.997 166 Q CA -1.390 54.471 55.803 0.098 0.000 0.797 166 Q CB 2.290 31.083 28.738 0.092 0.000 1.228 166 Q HN 0.034 nan 8.270 nan 0.000 0.466 167 P HA 0.192 nan 4.420 nan 0.000 0.276 167 P C -0.392 177.009 177.300 0.167 0.000 1.261 167 P CA -0.530 62.661 63.100 0.152 0.000 0.800 167 P CB 0.926 32.721 31.700 0.158 0.000 1.066 168 C N 1.034 120.429 119.300 0.158 0.000 2.652 168 C HA 0.293 4.756 4.460 0.006 0.000 0.412 168 C C 1.106 176.262 174.990 0.277 0.000 1.294 168 C CA -0.291 58.812 59.018 0.141 0.000 2.127 168 C CB -0.875 26.720 27.740 -0.243 0.000 2.691 168 C HN 0.592 nan 8.230 nan 0.000 0.615 169 M N 3.664 123.421 119.600 0.263 0.000 2.284 169 M HA 0.373 4.856 4.480 0.006 0.000 0.351 169 M C 0.948 177.435 176.300 0.311 0.000 1.443 169 M CA 1.282 56.724 55.300 0.236 0.000 1.031 169 M CB -0.402 32.300 32.600 0.170 0.000 1.893 169 M HN 1.190 nan 8.290 nan 0.000 0.456 170 A N 4.178 127.117 122.820 0.199 0.000 2.887 170 A HA -0.220 4.104 4.320 0.006 0.000 0.257 170 A C 0.132 177.724 177.584 0.013 0.000 1.372 170 A CA 1.272 53.363 52.037 0.090 0.000 0.879 170 A CB -2.744 16.268 19.000 0.021 0.000 1.082 170 A HN 0.796 nan 8.150 nan 0.000 0.703 171 F N 0.592 120.568 119.950 0.044 0.000 2.983 171 F HA 0.298 4.828 4.527 0.005 0.000 0.307 171 F C 1.726 177.579 175.800 0.089 0.000 1.218 171 F CA 0.630 58.664 58.000 0.057 0.000 1.323 171 F CB 0.142 39.217 39.000 0.124 0.000 0.989 171 F HN 0.208 nan 8.300 nan 0.000 0.509 172 S N 0.436 116.214 115.700 0.130 0.000 2.392 172 S HA -0.242 4.232 4.470 0.006 0.000 0.225 172 S C 2.266 176.905 174.600 0.064 0.000 1.041 172 S CA 1.641 59.887 58.200 0.077 0.000 1.100 172 S CB -0.425 62.790 63.200 0.025 0.000 1.029 172 S HN 0.460 nan 8.310 nan 0.000 0.424 173 L N -0.141 121.100 121.223 0.030 0.000 2.046 173 L HA -0.159 4.184 4.340 0.006 0.000 0.208 173 L C 2.412 179.314 176.870 0.055 0.000 1.077 173 L CA 1.702 56.550 54.840 0.012 0.000 0.747 173 L CB -0.606 41.435 42.059 -0.030 0.000 0.896 173 L HN 0.403 nan 8.230 nan 0.000 0.432 174 Y N 0.860 121.154 120.300 -0.009 0.000 2.128 174 Y HA -0.323 4.230 4.550 0.005 0.000 0.284 174 Y C 2.453 178.422 175.900 0.116 0.000 1.154 174 Y CA 2.091 60.232 58.100 0.067 0.000 1.149 174 Y CB -0.599 37.973 38.460 0.188 0.000 0.976 174 Y HN 0.212 nan 8.280 nan 0.000 0.505 175 N N -0.205 118.411 118.700 -0.140 0.000 2.188 175 N HA -0.180 4.563 4.740 0.006 0.000 0.184 175 N C 1.843 177.320 175.510 -0.055 0.000 1.018 175 N CA 1.415 54.349 53.050 -0.192 0.000 0.858 175 N CB -0.156 38.357 38.487 0.044 0.000 0.989 175 N HN 0.472 nan 8.380 nan 0.000 0.426 176 M N 0.122 119.702 119.600 -0.033 0.000 2.149 176 M HA -0.108 4.376 4.480 0.006 0.000 0.261 176 M C 2.254 178.545 176.300 -0.015 0.000 1.064 176 M CA 1.697 56.980 55.300 -0.028 0.000 1.102 176 M CB -0.451 32.130 32.600 -0.032 0.000 1.369 176 M HN 0.216 nan 8.290 nan 0.000 0.408 177 G N 0.406 109.174 108.800 -0.054 0.000 2.394 177 G HA2 -0.153 3.811 3.960 0.006 0.000 0.214 177 G HA3 -0.153 3.811 3.960 0.006 0.000 0.214 177 G C 1.612 176.469 174.900 -0.071 0.000 1.176 177 G CA 0.487 45.559 45.100 -0.047 0.000 0.786 177 G HN 0.236 nan 8.290 nan 0.000 0.533 178 K N 0.391 120.686 120.400 -0.175 0.000 2.211 178 K HA -0.002 4.322 4.320 0.006 0.000 0.203 178 K C 1.965 178.494 176.600 -0.118 0.000 1.050 178 K CA 0.549 56.730 56.287 -0.177 0.000 0.945 178 K CB -0.560 31.748 32.500 -0.320 0.000 0.732 178 K HN 0.416 nan 8.250 nan 0.000 0.451 179 H N 0.662 119.658 119.070 -0.123 0.000 2.299 179 H HA 0.007 4.566 4.556 0.006 0.000 0.302 179 H C 1.922 177.214 175.328 -0.060 0.000 1.078 179 H CA 1.655 57.655 56.048 -0.079 0.000 1.323 179 H CB 0.168 29.889 29.762 -0.068 0.000 1.381 179 H HN 0.184 nan 8.280 nan 0.000 0.498 180 A N 1.067 123.931 122.820 0.072 0.000 1.986 180 A HA -0.168 4.155 4.320 0.006 0.000 0.220 180 A C 2.453 180.036 177.584 -0.001 0.000 1.171 180 A CA 1.341 53.389 52.037 0.017 0.000 0.640 180 A CB -0.718 18.279 19.000 -0.005 0.000 0.811 180 A HN 0.310 nan 8.150 nan 0.000 0.451 181 L N -0.244 120.970 121.223 -0.014 0.000 2.093 181 L HA -0.081 4.263 4.340 0.006 0.000 0.208 181 L C 2.380 179.234 176.870 -0.027 0.000 1.085 181 L CA 1.713 56.541 54.840 -0.019 0.000 0.755 181 L CB -0.515 41.524 42.059 -0.033 0.000 0.904 181 L HN 0.158 nan 8.230 nan 0.000 0.435 182 V N -0.202 119.682 119.914 -0.050 0.000 2.407 182 V HA -0.177 3.947 4.120 0.006 0.000 0.248 182 V C 2.526 178.606 176.094 -0.024 0.000 1.055 182 V CA 1.667 63.934 62.300 -0.055 0.000 1.049 182 V CB -1.368 30.390 31.823 -0.108 0.000 0.662 182 V HN 0.618 nan 8.190 nan 0.000 0.455 183 G N -0.321 108.474 108.800 -0.008 0.000 2.421 183 G HA2 -0.186 3.777 3.960 0.006 0.000 0.217 183 G HA3 -0.186 3.777 3.960 0.006 0.000 0.217 183 G C 1.551 176.457 174.900 0.009 0.000 1.143 183 G CA 0.900 46.002 45.100 0.003 0.000 0.784 183 G HN 0.475 nan 8.290 nan 0.000 0.541 184 L N 0.955 122.187 121.223 0.016 0.000 2.056 184 L HA 0.052 4.395 4.340 0.006 0.000 0.207 184 L C 2.756 179.650 176.870 0.041 0.000 1.078 184 L CA 2.501 57.370 54.840 0.048 0.000 0.749 184 L CB -0.999 41.105 42.059 0.074 0.000 0.901 184 L HN 0.120 nan 8.230 nan 0.000 0.433 185 T N -0.489 114.074 114.554 0.014 0.000 2.737 185 T HA -0.232 4.122 4.350 0.006 0.000 0.269 185 T C 1.829 176.531 174.700 0.005 0.000 1.040 185 T CA 2.041 64.142 62.100 0.001 0.000 1.142 185 T CB -0.208 68.650 68.868 -0.016 0.000 0.861 185 T HN 0.522 nan 8.240 nan 0.000 0.456 186 Q N 0.186 119.990 119.800 0.006 0.000 2.089 186 Q HA 0.060 4.403 4.340 0.006 0.000 0.195 186 Q C 2.802 178.812 176.000 0.017 0.000 0.963 186 Q CA 1.020 56.827 55.803 0.006 0.000 0.834 186 Q CB -0.007 28.733 28.738 0.002 0.000 0.906 186 Q HN 0.380 nan 8.270 nan 0.000 0.452 187 S N 1.046 116.762 115.700 0.027 0.000 2.368 187 S HA -0.127 4.346 4.470 0.006 0.000 0.224 187 S C 2.039 176.674 174.600 0.059 0.000 1.029 187 S CA 1.050 59.273 58.200 0.040 0.000 0.988 187 S CB -0.204 63.021 63.200 0.043 0.000 0.838 187 S HN 0.456 nan 8.310 nan 0.000 0.462 188 A N 1.523 124.385 122.820 0.069 0.000 1.930 188 A HA 0.220 4.543 4.320 0.006 0.000 0.217 188 A C 2.340 179.961 177.584 0.063 0.000 1.175 188 A CA 1.489 53.575 52.037 0.081 0.000 0.627 188 A CB -0.996 18.052 19.000 0.080 0.000 0.815 188 A HN 0.495 nan 8.150 nan 0.000 0.443 189 A N -0.536 122.305 122.820 0.035 0.000 1.933 189 A HA -0.041 4.282 4.320 0.006 0.000 0.218 189 A C 2.135 179.727 177.584 0.014 0.000 1.175 189 A CA 1.704 53.751 52.037 0.017 0.000 0.628 189 A CB -0.527 18.471 19.000 -0.004 0.000 0.814 189 A HN 0.615 nan 8.150 nan 0.000 0.444 190 L N -0.460 120.773 121.223 0.017 0.000 2.072 190 L HA -0.051 4.292 4.340 0.006 0.000 0.205 190 L C 2.300 179.181 176.870 0.019 0.000 1.079 190 L CA 2.441 57.285 54.840 0.007 0.000 0.752 190 L CB -0.348 41.716 42.059 0.009 0.000 0.906 190 L HN 0.570 nan 8.230 nan 0.000 0.436 191 E N -0.685 119.546 120.200 0.052 0.000 2.112 191 E HA -0.137 4.216 4.350 0.006 0.000 0.190 191 E C 1.990 178.671 176.600 0.135 0.000 0.979 191 E CA 0.881 57.331 56.400 0.084 0.000 0.814 191 E CB -0.060 29.708 29.700 0.112 0.000 0.762 191 E HN 0.541 nan 8.360 nan 0.000 0.460 192 L N 0.249 121.567 121.223 0.159 0.000 2.591 192 L HA 0.165 4.509 4.340 0.006 0.000 0.228 192 L C 2.244 179.219 176.870 0.175 0.000 1.133 192 L CA 0.210 55.215 54.840 0.276 0.000 0.880 192 L CB -0.031 42.160 42.059 0.220 0.000 1.033 192 L HN 0.167 nan 8.230 nan 0.000 0.450 193 A N 1.219 124.063 122.820 0.042 0.000 1.933 193 A HA -0.077 4.246 4.320 0.006 0.000 0.218 193 A C -0.043 177.490 177.584 -0.085 0.000 1.175 193 A CA 1.223 53.247 52.037 -0.023 0.000 0.628 193 A CB -1.519 17.448 19.000 -0.055 0.000 0.814 193 A HN 0.276 nan 8.150 nan 0.000 0.444 194 P HA -0.120 nan 4.420 nan 0.000 0.223 194 P C 0.407 177.478 177.300 -0.381 0.000 1.144 194 P CA 1.006 63.897 63.100 -0.349 0.000 0.783 194 P CB -0.165 31.209 31.700 -0.542 0.000 0.771 195 Y N -2.215 118.089 120.300 0.007 0.000 2.497 195 Y HA 0.320 4.873 4.550 0.006 0.000 0.265 195 Y C 1.895 177.804 175.900 0.015 0.000 1.111 195 Y CA 0.333 58.440 58.100 0.010 0.000 1.288 195 Y CB -0.117 38.352 38.460 0.014 0.000 1.082 195 Y HN -0.036 nan 8.280 nan 0.000 0.536 196 G N 1.063 109.934 108.800 0.118 0.000 2.141 196 G HA2 -0.264 3.699 3.960 0.006 0.000 0.231 196 G HA3 -0.264 3.699 3.960 0.006 0.000 0.231 196 G C -0.132 174.831 174.900 0.105 0.000 0.984 196 G CA -0.208 44.941 45.100 0.082 0.000 0.660 196 G HN 0.268 nan 8.290 nan 0.000 0.525 197 I N 1.459 122.118 120.570 0.148 0.000 2.304 197 I HA 0.368 4.541 4.170 0.006 0.000 0.291 197 I C 0.829 177.000 176.117 0.089 0.000 1.018 197 I CA -0.664 60.734 61.300 0.163 0.000 1.260 197 I CB 0.843 38.995 38.000 0.255 0.000 1.390 197 I HN 0.019 nan 8.210 nan 0.000 0.475 198 R N 5.490 126.017 120.500 0.045 0.000 2.297 198 R HA 0.568 4.912 4.340 0.006 0.000 0.308 198 R C -1.009 175.279 176.300 -0.021 0.000 1.029 198 R CA -0.682 55.415 56.100 -0.006 0.000 0.929 198 R CB 1.588 31.867 30.300 -0.034 0.000 1.046 198 R HN 0.341 nan 8.270 nan 0.000 0.461 199 V N 3.952 123.852 119.914 -0.023 0.000 2.384 199 V HA 0.369 4.492 4.120 0.006 0.000 0.287 199 V C -0.163 175.909 176.094 -0.038 0.000 1.020 199 V CA -0.812 61.467 62.300 -0.037 0.000 0.850 199 V CB 1.288 33.102 31.823 -0.016 0.000 0.987 199 V HN 0.784 nan 8.190 nan 0.000 0.436 200 N N 2.171 120.842 118.700 -0.048 0.000 2.697 200 N HA 0.751 5.495 4.740 0.006 0.000 0.272 200 N C -0.318 175.171 175.510 -0.036 0.000 1.381 200 N CA -0.348 52.681 53.050 -0.036 0.000 0.797 200 N CB 2.755 41.220 38.487 -0.036 0.000 1.523 200 N HN 0.796 nan 8.380 nan 0.000 0.518 201 G N -0.697 108.090 108.800 -0.022 0.000 2.574 201 G HA2 0.623 4.586 3.960 0.006 0.000 0.299 201 G HA3 0.623 4.586 3.960 0.006 0.000 0.299 201 G C -1.509 173.383 174.900 -0.013 0.000 1.298 201 G CA -0.351 44.734 45.100 -0.025 0.000 0.952 201 G HN 0.249 nan 8.290 nan 0.000 0.477 202 V N 0.447 120.349 119.914 -0.020 0.000 2.524 202 V HA 0.652 4.775 4.120 0.006 0.000 0.297 202 V C -0.025 176.053 176.094 -0.027 0.000 1.035 202 V CA -0.682 61.610 62.300 -0.014 0.000 0.867 202 V CB 1.497 33.313 31.823 -0.011 0.000 1.004 202 V HN 1.201 nan 8.190 nan 0.000 0.426 203 A N 7.265 130.068 122.820 -0.027 0.000 2.654 203 A HA 0.816 5.139 4.320 0.006 0.000 0.345 203 A C -2.727 174.833 177.584 -0.040 0.000 1.368 203 A CA -1.603 50.411 52.037 -0.038 0.000 0.895 203 A CB 0.391 19.366 19.000 -0.041 0.000 1.143 203 A HN 0.564 nan 8.150 nan 0.000 0.490 204 P HA 0.209 nan 4.420 nan 0.000 0.269 204 P C 1.054 178.313 177.300 -0.067 0.000 1.209 204 P CA 0.354 63.418 63.100 -0.059 0.000 0.776 204 P CB 1.292 32.945 31.700 -0.078 0.000 0.876 205 G N 1.541 110.305 108.800 -0.061 0.000 2.695 205 G HA2 0.213 4.176 3.960 0.006 0.000 0.219 205 G HA3 0.213 4.176 3.960 0.006 0.000 0.219 205 G C -0.241 174.589 174.900 -0.118 0.000 1.295 205 G CA 0.278 45.342 45.100 -0.059 0.000 0.882 205 G HN 0.526 nan 8.290 nan 0.000 0.570 206 V N -1.447 118.406 119.914 -0.102 0.000 2.409 206 V HA 0.751 4.874 4.120 0.006 0.000 0.290 206 V C -0.072 175.957 176.094 -0.107 0.000 1.017 206 V CA -0.533 61.674 62.300 -0.155 0.000 0.841 206 V CB 0.824 32.551 31.823 -0.160 0.000 1.003 206 V HN 0.320 nan 8.190 nan 0.000 0.426 207 S N 4.382 120.006 115.700 -0.127 0.000 3.006 207 S HA 0.630 5.104 4.470 0.006 0.000 0.225 207 S C 0.341 174.882 174.600 -0.098 0.000 1.097 207 S CA -0.750 57.394 58.200 -0.092 0.000 1.260 207 S CB 0.375 63.525 63.200 -0.084 0.000 1.085 207 S HN 0.781 nan 8.310 nan 0.000 0.568 208 L N 2.471 123.643 121.223 -0.085 0.000 2.601 208 L HA 0.079 4.423 4.340 0.006 0.000 0.277 208 L C -0.405 176.400 176.870 -0.109 0.000 1.219 208 L CA -0.015 54.779 54.840 -0.076 0.000 0.915 208 L CB -0.248 41.777 42.059 -0.057 0.000 1.160 208 L HN 0.454 nan 8.230 nan 0.000 0.494 209 L N 5.379 126.547 121.223 -0.092 0.000 2.439 209 L HA 0.340 4.683 4.340 0.006 0.000 0.261 209 L C -1.846 174.979 176.870 -0.075 0.000 1.153 209 L CA -1.883 52.888 54.840 -0.115 0.000 0.808 209 L CB 0.158 42.168 42.059 -0.082 0.000 1.126 209 L HN 0.409 nan 8.230 nan 0.000 0.460 210 P HA -0.027 nan 4.420 nan 0.000 0.266 210 P C 0.739 178.050 177.300 0.018 0.000 1.195 210 P CA -0.215 62.888 63.100 0.004 0.000 0.768 210 P CB 0.561 32.303 31.700 0.071 0.000 0.838 211 V N 2.526 122.456 119.914 0.025 0.000 2.490 211 V HA -0.259 3.865 4.120 0.006 0.000 0.250 211 V C 2.121 178.234 176.094 0.032 0.000 1.061 211 V CA 2.495 64.809 62.300 0.024 0.000 1.064 211 V CB -1.513 30.323 31.823 0.023 0.000 0.670 211 V HN 0.687 nan 8.190 nan 0.000 0.461 212 A N -1.078 121.769 122.820 0.044 0.000 2.169 212 A HA 0.169 4.492 4.320 0.006 0.000 0.212 212 A C 1.357 178.973 177.584 0.054 0.000 1.153 212 A CA 0.132 52.197 52.037 0.047 0.000 0.756 212 A CB -0.285 18.746 19.000 0.051 0.000 0.813 212 A HN 0.507 nan 8.150 nan 0.000 0.471 213 M N 1.038 120.673 119.600 0.060 0.000 2.239 213 M HA 0.337 4.821 4.480 0.006 0.000 0.348 213 M C 0.677 177.016 176.300 0.065 0.000 1.239 213 M CA 0.061 55.404 55.300 0.072 0.000 1.114 213 M CB 0.504 33.146 32.600 0.071 0.000 1.641 213 M HN 0.285 nan 8.290 nan 0.000 0.453 214 G N 2.726 111.570 108.800 0.074 0.000 2.527 214 G HA2 0.084 4.048 3.960 0.006 0.000 0.248 214 G HA3 0.084 4.048 3.960 0.006 0.000 0.248 214 G C 0.244 175.184 174.900 0.066 0.000 1.231 214 G CA -0.447 44.690 45.100 0.062 0.000 0.838 214 G HN 0.921 nan 8.290 nan 0.000 0.570 215 E N -0.140 120.090 120.200 0.050 0.000 2.268 215 E HA -0.120 4.234 4.350 0.006 0.000 0.195 215 E C 2.135 178.765 176.600 0.051 0.000 0.995 215 E CA 1.147 57.576 56.400 0.047 0.000 0.836 215 E CB 0.087 29.807 29.700 0.034 0.000 0.763 215 E HN 0.751 nan 8.360 nan 0.000 0.491 216 E N 0.230 120.459 120.200 0.048 0.000 2.072 216 E HA -0.209 4.144 4.350 0.006 0.000 0.190 216 E C 1.844 178.479 176.600 0.058 0.000 0.982 216 E CA 1.007 57.432 56.400 0.042 0.000 0.803 216 E CB -0.035 29.684 29.700 0.032 0.000 0.755 216 E HN 0.310 nan 8.360 nan 0.000 0.453 217 E N 0.187 120.439 120.200 0.087 0.000 2.216 217 E HA -0.123 4.231 4.350 0.006 0.000 0.192 217 E C 1.909 178.649 176.600 0.234 0.000 0.988 217 E CA 0.515 57.000 56.400 0.141 0.000 0.834 217 E CB 0.235 30.037 29.700 0.170 0.000 0.772 217 E HN 0.140 nan 8.360 nan 0.000 0.479 218 K N 0.466 120.969 120.400 0.173 0.000 2.025 218 K HA -0.159 4.165 4.320 0.006 0.000 0.207 218 K C 1.852 178.546 176.600 0.157 0.000 1.049 218 K CA 1.586 57.975 56.287 0.169 0.000 0.933 218 K CB -0.096 32.459 32.500 0.092 0.000 0.714 218 K HN 0.038 nan 8.250 nan 0.000 0.438 219 D N 0.826 121.286 120.400 0.100 0.000 2.178 219 D HA -0.150 4.493 4.640 0.006 0.000 0.202 219 D C 1.847 178.183 176.300 0.060 0.000 0.974 219 D CA 1.122 55.164 54.000 0.069 0.000 0.841 219 D CB 0.210 41.035 40.800 0.041 0.000 0.953 219 D HN 0.022 nan 8.370 nan 0.000 0.478 220 K N -0.917 119.512 120.400 0.048 0.000 2.097 220 K HA -0.136 4.187 4.320 0.006 0.000 0.205 220 K C 1.805 178.363 176.600 -0.069 0.000 1.050 220 K CA 1.025 57.289 56.287 -0.039 0.000 0.938 220 K CB -0.214 32.231 32.500 -0.091 0.000 0.718 220 K HN 0.289 nan 8.250 nan 0.000 0.442 221 W N 0.922 122.219 121.300 -0.006 0.000 2.436 221 W HA -0.001 4.663 4.660 0.006 0.000 0.284 221 W C 2.277 178.786 176.519 -0.016 0.000 1.225 221 W CA 0.625 57.963 57.345 -0.012 0.000 1.271 221 W CB 0.145 29.598 29.460 -0.011 0.000 1.114 221 W HN 0.052 nan 8.180 nan 0.000 0.559 222 R N 0.519 121.142 120.500 0.205 0.000 2.066 222 R HA -0.122 4.221 4.340 0.006 0.000 0.232 222 R C 2.318 178.658 176.300 0.066 0.000 1.131 222 R CA 1.625 57.794 56.100 0.116 0.000 0.955 222 R CB -0.601 29.746 30.300 0.080 0.000 0.851 222 R HN 0.164 nan 8.270 nan 0.000 0.432 223 R N 1.368 121.890 120.500 0.036 0.000 2.328 223 R HA -0.086 4.257 4.340 0.006 0.000 0.207 223 R C 0.932 177.224 176.300 -0.013 0.000 1.056 223 R CA 1.350 57.453 56.100 0.004 0.000 1.016 223 R CB -0.077 30.216 30.300 -0.013 0.000 0.872 223 R HN 0.151 nan 8.270 nan 0.000 0.471 224 K N 0.752 121.148 120.400 -0.006 0.000 2.418 224 K HA 0.128 4.451 4.320 0.006 0.000 0.195 224 K C 0.087 176.693 176.600 0.011 0.000 1.035 224 K CA 0.164 56.436 56.287 -0.025 0.000 1.003 224 K CB 0.592 33.060 32.500 -0.053 0.000 0.793 224 K HN -0.047 nan 8.250 nan 0.000 0.494 225 V N 3.332 123.269 119.914 0.037 0.000 2.427 225 V HA 0.040 4.163 4.120 0.006 0.000 0.268 225 V C -1.694 174.408 176.094 0.014 0.000 1.046 225 V CA -1.246 61.076 62.300 0.037 0.000 0.970 225 V CB 1.018 32.869 31.823 0.047 0.000 1.001 225 V HN 0.024 nan 8.190 nan 0.000 0.476 226 P HA -0.103 nan 4.420 nan 0.000 0.215 226 P C 0.569 177.870 177.300 0.002 0.000 1.157 226 P CA 0.607 63.708 63.100 0.000 0.000 0.868 226 P CB 0.192 31.892 31.700 -0.000 0.000 0.788 227 L N -0.436 120.789 121.223 0.003 0.000 2.375 227 L HA 0.477 4.820 4.340 0.006 0.000 0.276 227 L C 1.065 177.936 176.870 0.002 0.000 1.162 227 L CA 0.545 55.385 54.840 0.001 0.000 0.991 227 L CB -1.047 41.010 42.059 -0.002 0.000 1.315 227 L HN 0.332 nan 8.230 nan 0.000 0.431 228 G N 2.359 111.160 108.800 0.002 0.000 2.259 228 G HA2 -0.234 3.730 3.960 0.006 0.000 0.217 228 G HA3 -0.234 3.730 3.960 0.006 0.000 0.217 228 G C 0.624 175.528 174.900 0.007 0.000 1.001 228 G CA -0.129 44.973 45.100 0.003 0.000 0.627 228 G HN 0.448 nan 8.290 nan 0.000 0.501 229 R N -0.488 120.018 120.500 0.010 0.000 3.770 229 R HA -0.173 4.170 4.340 0.006 0.000 0.305 229 R C 0.702 177.015 176.300 0.023 0.000 1.184 229 R CA 2.004 58.113 56.100 0.015 0.000 0.823 229 R CB -2.311 27.995 30.300 0.009 0.000 1.285 229 R HN 1.222 nan 8.270 nan 0.000 0.499 230 R N 0.091 120.604 120.500 0.022 0.000 2.808 230 R HA 0.390 4.734 4.340 0.006 0.000 0.272 230 R C 0.180 176.491 176.300 0.019 0.000 0.995 230 R CA -0.986 55.128 56.100 0.023 0.000 0.917 230 R CB 1.499 31.807 30.300 0.013 0.000 1.217 230 R HN 0.015 nan 8.270 nan 0.000 0.471 231 E N 1.694 121.903 120.200 0.016 0.000 2.391 231 E HA 0.299 4.652 4.350 0.006 0.000 0.255 231 E C -0.543 176.050 176.600 -0.013 0.000 1.187 231 E CA -0.449 55.950 56.400 -0.002 0.000 0.941 231 E CB 0.564 30.253 29.700 -0.019 0.000 1.010 231 E HN 0.632 nan 8.360 nan 0.000 0.458 232 A N 1.479 124.284 122.820 -0.025 0.000 2.388 232 A HA 0.288 4.612 4.320 0.006 0.000 0.257 232 A C 0.438 178.006 177.584 -0.027 0.000 1.095 232 A CA -0.019 52.003 52.037 -0.025 0.000 0.791 232 A CB 0.045 19.026 19.000 -0.031 0.000 1.029 232 A HN 0.698 nan 8.150 nan 0.000 0.489 233 S N 1.792 117.480 115.700 -0.020 0.000 2.572 233 S HA 0.363 4.837 4.470 0.006 0.000 0.279 233 S C 1.265 175.852 174.600 -0.022 0.000 1.341 233 S CA -0.101 58.088 58.200 -0.018 0.000 1.043 233 S CB 1.057 64.250 63.200 -0.012 0.000 0.887 233 S HN 1.650 nan 8.310 nan 0.000 0.516 234 A N 1.540 124.346 122.820 -0.022 0.000 1.978 234 A HA -0.135 4.188 4.320 0.006 0.000 0.220 234 A C 2.107 179.682 177.584 -0.016 0.000 1.170 234 A CA 1.776 53.799 52.037 -0.023 0.000 0.636 234 A CB -1.000 17.988 19.000 -0.020 0.000 0.810 234 A HN 1.006 nan 8.150 nan 0.000 0.448 235 E N -0.672 119.522 120.200 -0.010 0.000 2.152 235 E HA -0.202 4.152 4.350 0.006 0.000 0.192 235 E C 2.129 178.726 176.600 -0.005 0.000 0.983 235 E CA 0.988 57.385 56.400 -0.005 0.000 0.818 235 E CB -0.082 29.617 29.700 -0.001 0.000 0.758 235 E HN 0.780 nan 8.360 nan 0.000 0.467 236 Q N -0.003 119.791 119.800 -0.010 0.000 2.079 236 Q HA -0.161 4.182 4.340 0.006 0.000 0.200 236 Q C 2.140 178.133 176.000 -0.012 0.000 0.974 236 Q CA 1.164 56.960 55.803 -0.012 0.000 0.840 236 Q CB 0.055 28.783 28.738 -0.016 0.000 0.898 236 Q HN 0.338 nan 8.270 nan 0.000 0.430 237 I N 0.706 121.266 120.570 -0.016 0.000 2.163 237 I HA -0.252 3.921 4.170 0.006 0.000 0.243 237 I C 2.365 178.477 176.117 -0.008 0.000 1.085 237 I CA 1.459 62.748 61.300 -0.017 0.000 1.347 237 I CB -1.718 36.266 38.000 -0.027 0.000 1.044 237 I HN 0.139 nan 8.210 nan 0.000 0.408 238 A N 0.930 123.746 122.820 -0.007 0.000 1.948 238 A HA -0.242 4.081 4.320 0.006 0.000 0.220 238 A C 1.928 179.519 177.584 0.011 0.000 1.177 238 A CA 2.089 54.125 52.037 -0.003 0.000 0.636 238 A CB -0.727 18.272 19.000 -0.001 0.000 0.815 238 A HN 0.424 nan 8.150 nan 0.000 0.449 239 D N 0.036 120.446 120.400 0.017 0.000 2.221 239 D HA -0.077 4.567 4.640 0.006 0.000 0.204 239 D C 2.093 178.434 176.300 0.068 0.000 0.982 239 D CA 1.424 55.445 54.000 0.034 0.000 0.857 239 D CB -0.319 40.490 40.800 0.014 0.000 0.934 239 D HN 0.504 nan 8.370 nan 0.000 0.475 240 A N 0.522 123.375 122.820 0.054 0.000 1.898 240 A HA -0.053 4.270 4.320 0.006 0.000 0.214 240 A C 2.525 180.179 177.584 0.116 0.000 1.183 240 A CA 0.707 52.803 52.037 0.097 0.000 0.622 240 A CB -0.528 18.502 19.000 0.050 0.000 0.824 240 A HN 0.121 nan 8.150 nan 0.000 0.444 241 V N 0.870 120.810 119.914 0.043 0.000 2.255 241 V HA -0.267 3.856 4.120 0.006 0.000 0.247 241 V C 2.441 178.530 176.094 -0.009 0.000 1.051 241 V CA 1.818 64.116 62.300 -0.004 0.000 1.018 241 V CB -0.786 31.014 31.823 -0.040 0.000 0.641 241 V HN 0.489 nan 8.190 nan 0.000 0.445 242 I N -0.115 120.464 120.570 0.016 0.000 2.151 242 I HA -0.279 3.894 4.170 0.006 0.000 0.243 242 I C 2.401 178.561 176.117 0.070 0.000 1.080 242 I CA 2.012 63.328 61.300 0.027 0.000 1.339 242 I CB -1.314 36.719 38.000 0.055 0.000 1.039 242 I HN 0.413 nan 8.210 nan 0.000 0.409 243 F N 1.522 121.466 119.950 -0.010 0.000 2.126 243 F HA -0.208 4.322 4.527 0.005 0.000 0.299 243 F C 2.346 178.147 175.800 0.001 0.000 1.096 243 F CA 1.623 59.624 58.000 0.000 0.000 1.255 243 F CB -0.485 38.514 39.000 -0.001 0.000 0.997 243 F HN -0.058 nan 8.300 nan 0.000 0.479 244 L N 0.033 121.139 121.223 -0.194 0.000 2.156 244 L HA -0.102 4.241 4.340 0.006 0.000 0.208 244 L C 2.312 179.041 176.870 -0.235 0.000 1.095 244 L CA 1.045 55.708 54.840 -0.295 0.000 0.770 244 L CB -0.488 41.520 42.059 -0.085 0.000 0.914 244 L HN 0.270 nan 8.230 nan 0.000 0.439 245 V N -3.981 115.838 119.914 -0.158 0.000 3.541 245 V HA 0.090 4.213 4.120 0.006 0.000 0.267 245 V C 1.314 177.376 176.094 -0.054 0.000 1.213 245 V CA 0.227 62.461 62.300 -0.110 0.000 1.149 245 V CB -0.634 31.099 31.823 -0.149 0.000 0.822 245 V HN 0.372 nan 8.190 nan 0.000 0.462 246 S N 0.639 116.278 115.700 -0.101 0.000 2.661 246 S HA 0.573 5.046 4.470 0.006 0.000 0.265 246 S C 1.396 175.951 174.600 -0.075 0.000 1.225 246 S CA 0.182 58.355 58.200 -0.046 0.000 0.986 246 S CB 0.948 64.134 63.200 -0.023 0.000 1.008 246 S HN 0.555 nan 8.310 nan 0.000 0.565 247 G N -0.046 108.738 108.800 -0.027 0.000 2.598 247 G HA2 0.002 3.965 3.960 0.006 0.000 0.215 247 G HA3 0.002 3.965 3.960 0.006 0.000 0.215 247 G C 1.077 175.961 174.900 -0.028 0.000 1.131 247 G CA 0.296 45.384 45.100 -0.020 0.000 0.785 247 G HN 0.668 nan 8.290 nan 0.000 0.539 248 S N 0.187 115.860 115.700 -0.044 0.000 2.561 248 S HA 0.263 4.737 4.470 0.006 0.000 0.225 248 S C 1.745 176.261 174.600 -0.139 0.000 0.977 248 S CA 0.573 58.772 58.200 -0.003 0.000 0.926 248 S CB 0.232 63.523 63.200 0.153 0.000 0.769 248 S HN 0.513 nan 8.310 nan 0.000 0.533 249 A N 0.272 122.913 122.820 -0.298 0.000 2.631 249 A HA 0.325 4.648 4.320 0.006 0.000 0.294 249 A C 1.493 178.997 177.584 -0.133 0.000 1.156 249 A CA -0.386 51.434 52.037 -0.363 0.000 0.963 249 A CB 0.117 18.694 19.000 -0.705 0.000 1.202 249 A HN 0.111 nan 8.150 nan 0.000 0.523 250 Q N -0.930 118.846 119.800 -0.040 0.000 2.112 250 Q HA -0.204 4.139 4.340 0.006 0.000 0.206 250 Q C 1.139 177.179 176.000 0.066 0.000 0.987 250 Q CA 1.779 57.593 55.803 0.018 0.000 0.858 250 Q CB -0.303 28.465 28.738 0.050 0.000 0.905 250 Q HN 0.853 nan 8.270 nan 0.000 0.420 251 Y N 0.014 120.296 120.300 -0.029 0.000 2.482 251 Y HA 0.168 4.722 4.550 0.005 0.000 0.270 251 Y C 0.501 176.394 175.900 -0.012 0.000 1.152 251 Y CA -0.231 57.862 58.100 -0.012 0.000 1.292 251 Y CB 0.503 38.964 38.460 0.002 0.000 1.070 251 Y HN -0.064 nan 8.280 nan 0.000 0.528 252 I N 1.151 121.742 120.570 0.035 0.000 2.379 252 I HA 0.141 4.314 4.170 0.006 0.000 0.290 252 I C 0.257 176.337 176.117 -0.061 0.000 1.063 252 I CA 0.337 61.636 61.300 -0.002 0.000 1.351 252 I CB 0.600 38.601 38.000 0.003 0.000 1.410 252 I HN -0.061 nan 8.210 nan 0.000 0.505 253 T N 3.639 118.150 114.554 -0.072 0.000 2.923 253 T HA 0.543 4.896 4.350 0.006 0.000 0.311 253 T C 0.481 175.155 174.700 -0.043 0.000 1.183 253 T CA 0.276 62.337 62.100 -0.065 0.000 1.020 253 T CB 1.554 70.370 68.868 -0.087 0.000 1.165 253 T HN 0.920 nan 8.240 nan 0.000 0.482 254 G N 2.093 110.876 108.800 -0.029 0.000 2.155 254 G HA2 -0.205 3.758 3.960 0.006 0.000 0.257 254 G HA3 -0.205 3.758 3.960 0.006 0.000 0.257 254 G C 0.249 175.145 174.900 -0.008 0.000 0.983 254 G CA 0.576 45.666 45.100 -0.017 0.000 0.676 254 G HN 0.903 nan 8.290 nan 0.000 0.528 255 S N -0.670 115.028 115.700 -0.002 0.000 2.578 255 S HA 0.768 5.241 4.470 0.006 0.000 0.283 255 S C 0.142 174.747 174.600 0.008 0.000 1.195 255 S CA -0.519 57.689 58.200 0.014 0.000 1.050 255 S CB 0.848 64.071 63.200 0.038 0.000 1.012 255 S HN 0.390 nan 8.310 nan 0.000 0.511 256 I N 3.902 124.476 120.570 0.007 0.000 2.439 256 I HA 0.391 4.565 4.170 0.006 0.000 0.283 256 I C -0.850 175.271 176.117 0.008 0.000 1.023 256 I CA -0.258 61.041 61.300 -0.001 0.000 1.100 256 I CB 1.433 39.419 38.000 -0.023 0.000 1.238 256 I HN 0.477 nan 8.210 nan 0.000 0.445 257 I N 6.849 127.431 120.570 0.020 0.000 2.312 257 I HA 0.202 4.375 4.170 0.006 0.000 0.291 257 I C 0.271 176.388 176.117 0.000 0.000 1.031 257 I CA -0.408 60.905 61.300 0.022 0.000 1.293 257 I CB 0.560 38.590 38.000 0.050 0.000 1.403 257 I HN 0.426 nan 8.210 nan 0.000 0.484 258 K N 5.300 125.695 120.400 -0.007 0.000 2.298 258 K HA 0.393 4.717 4.320 0.006 0.000 0.280 258 K C -0.693 175.897 176.600 -0.017 0.000 1.032 258 K CA -0.297 55.981 56.287 -0.015 0.000 0.958 258 K CB 1.353 33.845 32.500 -0.013 0.000 0.978 258 K HN 0.327 nan 8.250 nan 0.000 0.472 259 V N 4.039 123.940 119.914 -0.021 0.000 2.467 259 V HA 0.041 4.164 4.120 0.006 0.000 0.260 259 V C -0.387 175.693 176.094 -0.023 0.000 0.963 259 V CA -0.495 61.791 62.300 -0.023 0.000 0.856 259 V CB 0.504 32.313 31.823 -0.023 0.000 1.087 259 V HN 0.929 nan 8.190 nan 0.000 0.467 260 D N 1.360 121.750 120.400 -0.017 0.000 2.539 260 D HA 0.156 4.800 4.640 0.006 0.000 0.232 260 D C 1.349 177.648 176.300 -0.001 0.000 1.256 260 D CA 0.439 54.432 54.000 -0.012 0.000 0.810 260 D CB 0.864 41.660 40.800 -0.007 0.000 1.090 260 D HN 0.628 nan 8.370 nan 0.000 0.519 261 G N 0.664 109.461 108.800 -0.005 0.000 2.187 261 G HA2 -0.151 3.812 3.960 0.006 0.000 0.261 261 G HA3 -0.151 3.812 3.960 0.006 0.000 0.261 261 G C 1.229 176.131 174.900 0.004 0.000 1.000 261 G CA 0.748 45.847 45.100 -0.000 0.000 0.718 261 G HN 1.469 nan 8.290 nan 0.000 0.519 262 G N -1.876 106.927 108.800 0.005 0.000 2.132 262 G HA2 -0.098 3.866 3.960 0.006 0.000 0.234 262 G HA3 -0.098 3.866 3.960 0.006 0.000 0.234 262 G C 1.031 175.941 174.900 0.016 0.000 0.989 262 G CA 0.854 45.959 45.100 0.008 0.000 0.676 262 G HN 1.509 nan 8.290 nan 0.000 0.522 263 L N 1.880 123.118 121.223 0.025 0.000 2.131 263 L HA 0.064 4.407 4.340 0.006 0.000 0.210 263 L C 2.857 179.755 176.870 0.046 0.000 1.092 263 L CA 3.170 58.037 54.840 0.045 0.000 0.759 263 L CB -0.496 41.606 42.059 0.072 0.000 0.903 263 L HN 0.756 nan 8.230 nan 0.000 0.435 264 S N -1.412 114.310 115.700 0.036 0.000 2.447 264 S HA -0.104 4.369 4.470 0.006 0.000 0.233 264 S C 1.773 176.395 174.600 0.037 0.000 1.006 264 S CA 1.079 59.301 58.200 0.038 0.000 0.957 264 S CB -0.728 62.486 63.200 0.024 0.000 0.773 264 S HN 0.519 nan 8.310 nan 0.000 0.507 265 L N 1.381 122.623 121.223 0.030 0.000 2.558 265 L HA 0.265 4.608 4.340 0.006 0.000 0.225 265 L C -0.027 176.867 176.870 0.040 0.000 1.128 265 L CA -0.169 54.692 54.840 0.035 0.000 0.868 265 L CB -0.177 41.899 42.059 0.028 0.000 1.006 265 L HN 0.146 nan 8.230 nan 0.000 0.454 266 V N 0.909 120.831 119.914 0.014 0.000 2.408 266 V HA 0.049 4.173 4.120 0.006 0.000 0.267 266 V C 0.285 176.352 176.094 -0.044 0.000 1.047 266 V CA -0.781 61.492 62.300 -0.046 0.000 0.937 266 V CB -0.057 31.716 31.823 -0.083 0.000 0.999 266 V HN 0.396 nan 8.190 nan 0.000 0.472 267 H N 3.680 122.754 119.070 0.007 0.000 2.745 267 H HA 0.612 5.172 4.556 0.006 0.000 0.373 267 H C 0.659 175.985 175.328 -0.004 0.000 1.226 267 H CA 0.066 56.117 56.048 0.005 0.000 1.435 267 H CB 0.337 30.101 29.762 0.003 0.000 1.461 267 H HN 0.788 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.896 122.820 0.126 0.000 2.254 268 A HA 0.000 4.323 4.320 0.006 0.000 0.244 268 A CA 0.000 52.068 52.037 0.052 0.000 0.836 268 A CB 0.000 19.050 19.000 0.083 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486