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 3gn1_1_D DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVQXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPXMAF 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 0.000 176.543 176.600 -0.095 0.000 1.382 2 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 2 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 3 A N 4.839 127.585 122.820 -0.122 0.000 2.388 3 A HA 0.593 4.914 4.320 0.001 0.000 0.257 3 A C -2.250 175.202 177.584 -0.221 0.000 1.095 3 A CA -0.964 50.955 52.037 -0.198 0.000 0.791 3 A CB 0.144 19.012 19.000 -0.220 0.000 1.029 3 A HN 0.391 nan 8.150 nan 0.000 0.489 4 P HA 0.438 nan 4.420 nan 0.000 0.274 4 P C -0.596 176.614 177.300 -0.150 0.000 1.256 4 P CA -0.102 62.847 63.100 -0.252 0.000 0.795 4 P CB 1.013 32.469 31.700 -0.406 0.000 1.038 5 A N 0.165 123.002 122.820 0.029 0.000 2.386 5 A HA 0.746 5.067 4.320 0.001 0.000 0.311 5 A C -0.903 176.807 177.584 0.210 0.000 1.068 5 A CA -0.646 51.427 52.037 0.061 0.000 0.743 5 A CB 1.369 20.390 19.000 0.035 0.000 1.258 5 A HN 0.594 nan 8.150 nan 0.000 0.429 6 A N 1.200 124.116 122.820 0.159 0.000 2.386 6 A HA 0.704 5.025 4.320 0.001 0.000 0.311 6 A C -0.898 176.738 177.584 0.088 0.000 1.068 6 A CA -0.479 51.594 52.037 0.060 0.000 0.743 6 A CB 1.360 20.260 19.000 -0.166 0.000 1.258 6 A HN 1.132 nan 8.150 nan 0.000 0.429 7 V N 2.257 122.218 119.914 0.078 0.000 2.407 7 V HA 0.450 4.571 4.120 0.001 0.000 0.278 7 V C -0.391 175.721 176.094 0.031 0.000 1.037 7 V CA -0.293 62.059 62.300 0.086 0.000 0.900 7 V CB 1.394 33.275 31.823 0.097 0.000 0.983 7 V HN 0.627 nan 8.190 nan 0.000 0.459 8 V N 4.296 124.248 119.914 0.062 0.000 2.444 8 V HA 0.444 4.565 4.120 0.001 0.000 0.294 8 V C 0.345 176.507 176.094 0.113 0.000 1.022 8 V CA -0.602 61.726 62.300 0.047 0.000 0.850 8 V CB 1.955 33.799 31.823 0.034 0.000 0.992 8 V HN 0.989 nan 8.190 nan 0.000 0.426 9 T N 0.622 115.229 114.554 0.088 0.000 2.913 9 T HA 0.558 4.909 4.350 0.001 0.000 0.287 9 T C 0.997 175.863 174.700 0.275 0.000 1.008 9 T CA 0.282 62.506 62.100 0.206 0.000 1.067 9 T CB 1.399 70.243 68.868 -0.040 0.000 0.996 9 T HN 1.953 nan 8.240 nan 0.000 0.513 10 G N 0.863 109.944 108.800 0.468 0.000 2.338 10 G HA2 -0.021 3.939 3.960 0.001 0.000 0.296 10 G HA3 -0.021 3.939 3.960 0.001 0.000 0.296 10 G C 0.671 175.653 174.900 0.138 0.000 1.040 10 G CA 0.034 45.270 45.100 0.227 0.000 1.004 10 G HN 1.519 nan 8.290 nan 0.000 0.509 11 A N -0.916 121.984 122.820 0.133 0.000 2.308 11 A HA 0.706 5.026 4.320 0.001 0.000 0.217 11 A C 2.402 180.017 177.584 0.053 0.000 1.216 11 A CA 1.286 53.375 52.037 0.086 0.000 0.864 11 A CB -0.109 18.948 19.000 0.095 0.000 0.902 11 A HN 1.733 nan 8.150 nan 0.000 0.499 12 A N -0.060 122.790 122.820 0.050 0.000 1.930 12 A HA 0.088 4.409 4.320 0.001 0.000 0.217 12 A C 1.153 178.734 177.584 -0.006 0.000 1.175 12 A CA 1.193 53.230 52.037 0.000 0.000 0.627 12 A CB 0.013 18.998 19.000 -0.024 0.000 0.815 12 A HN 0.445 nan 8.150 nan 0.000 0.443 13 K N -2.783 117.624 120.400 0.013 0.000 2.466 13 K HA 0.583 4.904 4.320 0.001 0.000 0.260 13 K C 0.071 176.677 176.600 0.010 0.000 1.011 13 K CA -0.984 55.307 56.287 0.006 0.000 0.871 13 K CB 1.986 34.492 32.500 0.010 0.000 1.404 13 K HN 0.270 nan 8.250 nan 0.000 0.450 14 R N -0.356 120.145 120.500 0.002 0.000 3.835 14 R HA -0.321 4.019 4.340 0.001 0.000 0.455 14 R C 1.483 177.781 176.300 -0.004 0.000 0.241 14 R CA 1.657 57.755 56.100 -0.003 0.000 1.439 14 R CB -1.499 28.799 30.300 -0.003 0.000 0.987 14 R HN 0.618 nan 8.270 nan 0.000 0.570 15 I N 0.415 120.980 120.570 -0.009 0.000 2.226 15 I HA -0.195 3.976 4.170 0.001 0.000 0.245 15 I C 2.536 178.652 176.117 -0.002 0.000 1.100 15 I CA 1.822 63.115 61.300 -0.012 0.000 1.374 15 I CB -0.677 37.308 38.000 -0.025 0.000 1.057 15 I HN 0.766 nan 8.210 nan 0.000 0.413 16 G N 0.639 109.445 108.800 0.011 0.000 2.476 16 G HA2 -0.307 3.654 3.960 0.001 0.000 0.218 16 G HA3 -0.307 3.654 3.960 0.001 0.000 0.218 16 G C 1.793 176.705 174.900 0.020 0.000 1.164 16 G CA 0.813 45.927 45.100 0.024 0.000 0.768 16 G HN 0.287 nan 8.290 nan 0.000 0.560 17 R N 0.560 121.069 120.500 0.016 0.000 2.073 17 R HA 0.026 4.367 4.340 0.001 0.000 0.234 17 R C 2.879 179.181 176.300 0.004 0.000 1.134 17 R CA 1.456 57.561 56.100 0.009 0.000 0.952 17 R CB -0.423 29.877 30.300 0.000 0.000 0.850 17 R HN 0.290 nan 8.270 nan 0.000 0.433 18 A N 0.985 123.806 122.820 0.002 0.000 1.972 18 A HA -0.121 4.199 4.320 0.001 0.000 0.219 18 A C 2.124 179.710 177.584 0.003 0.000 1.169 18 A CA 1.249 53.287 52.037 0.002 0.000 0.635 18 A CB -0.426 18.573 19.000 -0.001 0.000 0.810 18 A HN 0.363 nan 8.150 nan 0.000 0.446 19 I N -0.333 120.236 120.570 -0.002 0.000 2.179 19 I HA -0.268 3.902 4.170 0.001 0.000 0.242 19 I C 2.979 179.090 176.117 -0.010 0.000 1.088 19 I CA 1.047 62.340 61.300 -0.013 0.000 1.357 19 I CB -0.359 37.627 38.000 -0.023 0.000 1.051 19 I HN 0.348 nan 8.210 nan 0.000 0.409 20 A N 0.436 123.259 122.820 0.005 0.000 1.877 20 A HA -0.155 4.166 4.320 0.001 0.000 0.216 20 A C 2.448 180.057 177.584 0.043 0.000 1.186 20 A CA 1.807 53.856 52.037 0.020 0.000 0.620 20 A CB -1.003 18.013 19.000 0.027 0.000 0.822 20 A HN 0.232 nan 8.150 nan 0.000 0.443 21 V N 0.225 120.157 119.914 0.030 0.000 2.295 21 V HA -0.269 3.852 4.120 0.001 0.000 0.246 21 V C 2.513 178.655 176.094 0.081 0.000 1.049 21 V CA 2.327 64.654 62.300 0.045 0.000 1.024 21 V CB -0.616 31.218 31.823 0.020 0.000 0.648 21 V HN 0.512 nan 8.190 nan 0.000 0.447 22 K N -0.416 120.014 120.400 0.051 0.000 2.057 22 K HA -0.091 4.230 4.320 0.001 0.000 0.206 22 K C 2.135 178.775 176.600 0.065 0.000 1.050 22 K CA 1.245 57.563 56.287 0.051 0.000 0.935 22 K CB -0.317 32.200 32.500 0.028 0.000 0.715 22 K HN 0.370 nan 8.250 nan 0.000 0.439 23 L N 0.182 121.427 121.223 0.036 0.000 2.012 23 L HA -0.246 4.095 4.340 0.001 0.000 0.210 23 L C 2.739 179.721 176.870 0.187 0.000 1.073 23 L CA 1.348 56.206 54.840 0.030 0.000 0.748 23 L CB -0.659 41.308 42.059 -0.154 0.000 0.891 23 L HN 0.377 nan 8.230 nan 0.000 0.431 24 H N 0.365 119.473 119.070 0.064 0.000 2.321 24 H HA -0.183 4.374 4.556 0.001 0.000 0.300 24 H C 2.232 177.587 175.328 0.045 0.000 1.087 24 H CA 1.942 58.021 56.048 0.052 0.000 1.319 24 H CB 0.188 29.963 29.762 0.021 0.000 1.379 24 H HN 0.439 nan 8.280 nan 0.000 0.501 25 Q N -0.532 119.346 119.800 0.129 0.000 2.181 25 Q HA -0.099 4.241 4.340 0.001 0.000 0.205 25 Q C 2.000 178.012 176.000 0.019 0.000 0.980 25 Q CA 1.946 57.786 55.803 0.062 0.000 0.862 25 Q CB 0.103 28.886 28.738 0.075 0.000 0.905 25 Q HN 0.393 nan 8.270 nan 0.000 0.429 26 T N -1.441 113.149 114.554 0.060 0.000 3.085 26 T HA 0.096 4.447 4.350 0.001 0.000 0.263 26 T C 1.085 175.783 174.700 -0.003 0.000 1.127 26 T CA 0.896 63.039 62.100 0.072 0.000 1.103 26 T CB 0.309 69.281 68.868 0.174 0.000 0.921 26 T HN 0.593 nan 8.240 nan 0.000 0.510 27 G N 0.006 108.765 108.800 -0.068 0.000 2.205 27 G HA2 -0.168 3.793 3.960 0.001 0.000 0.180 27 G HA3 -0.168 3.793 3.960 0.001 0.000 0.180 27 G C -0.135 174.597 174.900 -0.280 0.000 1.004 27 G CA -0.808 44.169 45.100 -0.205 0.000 0.670 27 G HN 0.467 nan 8.290 nan 0.000 0.496 28 Y N 1.448 121.635 120.300 -0.189 0.000 2.336 28 Y HA 0.579 5.130 4.550 0.002 0.000 0.331 28 Y C 1.492 177.242 175.900 -0.251 0.000 1.211 28 Y CA -0.089 57.902 58.100 -0.181 0.000 1.346 28 Y CB 0.569 38.968 38.460 -0.101 0.000 1.271 28 Y HN 0.099 nan 8.280 nan 0.000 0.538 29 R N 1.704 122.072 120.500 -0.219 0.000 2.459 29 R HA 0.561 4.902 4.340 0.001 0.000 0.281 29 R C -1.085 175.026 176.300 -0.316 0.000 1.050 29 R CA -0.812 54.981 56.100 -0.511 0.000 1.055 29 R CB 0.940 30.452 30.300 -1.313 0.000 1.045 29 R HN 0.515 nan 8.270 nan 0.000 0.495 30 V N -0.750 119.091 119.914 -0.120 0.000 2.638 30 V HA 0.477 4.597 4.120 0.001 0.000 0.306 30 V C -0.370 175.931 176.094 0.344 0.000 1.052 30 V CA -1.006 61.374 62.300 0.133 0.000 0.885 30 V CB 2.016 33.913 31.823 0.124 0.000 0.999 30 V HN 0.399 nan 8.190 nan 0.000 0.424 31 V N 6.033 126.147 119.914 0.333 0.000 2.385 31 V HA 0.408 4.529 4.120 0.001 0.000 0.269 31 V C 0.272 176.487 176.094 0.202 0.000 1.043 31 V CA -0.133 62.333 62.300 0.278 0.000 0.906 31 V CB 1.069 33.028 31.823 0.227 0.000 0.995 31 V HN 0.800 nan 8.190 nan 0.000 0.467 32 I N 5.900 126.585 120.570 0.191 0.000 2.269 32 I HA 0.208 4.379 4.170 0.001 0.000 0.293 32 I C 0.648 176.905 176.117 0.233 0.000 1.106 32 I CA -0.078 61.327 61.300 0.175 0.000 1.248 32 I CB -0.052 38.023 38.000 0.124 0.000 1.444 32 I HN 0.667 nan 8.210 nan 0.000 0.497 33 H N 8.015 127.173 119.070 0.146 0.000 2.652 33 H HA 0.277 4.834 4.556 0.001 0.000 0.349 33 H C -1.408 174.044 175.328 0.208 0.000 1.099 33 H CA -0.026 56.096 56.048 0.122 0.000 1.417 33 H CB 1.032 30.824 29.762 0.050 0.000 1.457 33 H HN 0.571 nan 8.280 nan 0.000 0.568 34 Y N 1.827 121.583 120.300 -0.906 0.000 2.638 34 Y HA 0.256 4.806 4.550 0.001 0.000 0.335 34 Y C 0.074 175.685 175.900 -0.481 0.000 1.155 34 Y CA -0.942 56.814 58.100 -0.573 0.000 1.046 34 Y CB 1.103 39.440 38.460 -0.206 0.000 1.303 34 Y HN 0.699 nan 8.280 nan 0.000 0.460 35 H N 0.234 119.199 119.070 -0.177 0.000 2.311 35 H HA 0.258 4.815 4.556 0.001 0.000 0.289 35 H C 0.091 175.476 175.328 0.095 0.000 1.022 35 H CA 0.488 56.481 56.048 -0.092 0.000 1.416 35 H CB 0.638 30.415 29.762 0.025 0.000 1.480 35 H HN 0.739 nan 8.280 nan 0.000 0.609 36 N N 0.397 119.063 118.700 -0.056 0.000 2.368 36 N HA 0.025 4.765 4.740 0.001 0.000 0.178 36 N C 0.113 175.648 175.510 0.042 0.000 1.076 36 N CA 0.226 53.215 53.050 -0.101 0.000 0.889 36 N CB 0.702 39.079 38.487 -0.183 0.000 1.040 36 N HN 0.036 nan 8.380 nan 0.000 0.463 37 S N 1.359 117.111 115.700 0.087 0.000 4.120 37 S HA 0.323 4.794 4.470 0.001 0.000 0.196 37 S C 1.353 175.797 174.600 -0.259 0.000 1.447 37 S CA -0.348 57.828 58.200 -0.040 0.000 0.939 37 S CB 0.291 63.478 63.200 -0.022 0.000 1.496 37 S HN 0.313 nan 8.310 nan 0.000 0.460 38 A N 2.140 124.799 122.820 -0.268 0.000 1.873 38 A HA -0.124 4.197 4.320 0.001 0.000 0.215 38 A C 2.057 179.398 177.584 -0.404 0.000 1.186 38 A CA 1.093 52.812 52.037 -0.530 0.000 0.616 38 A CB -0.299 18.614 19.000 -0.145 0.000 0.823 38 A HN 0.604 nan 8.150 nan 0.000 0.442 39 E N -0.280 119.791 120.200 -0.215 0.000 2.051 39 E HA -0.131 4.219 4.350 0.001 0.000 0.192 39 E C 2.361 178.867 176.600 -0.157 0.000 0.991 39 E CA 0.970 57.279 56.400 -0.152 0.000 0.799 39 E CB -0.307 29.337 29.700 -0.093 0.000 0.748 39 E HN 0.602 nan 8.360 nan 0.000 0.449 40 A N 1.535 124.262 122.820 -0.156 0.000 1.902 40 A HA -0.149 4.172 4.320 0.001 0.000 0.217 40 A C 2.378 179.868 177.584 -0.157 0.000 1.181 40 A CA 1.821 53.782 52.037 -0.127 0.000 0.623 40 A CB -0.610 18.334 19.000 -0.093 0.000 0.818 40 A HN 0.300 nan 8.150 nan 0.000 0.443 41 A N -0.713 121.946 122.820 -0.269 0.000 1.873 41 A HA 0.021 4.341 4.320 0.001 0.000 0.215 41 A C 2.227 179.699 177.584 -0.188 0.000 1.186 41 A CA 1.700 53.578 52.037 -0.264 0.000 0.616 41 A CB -0.981 17.695 19.000 -0.540 0.000 0.823 41 A HN 0.387 nan 8.150 nan 0.000 0.442 42 V N -0.236 119.542 119.914 -0.227 0.000 2.407 42 V HA -0.215 3.906 4.120 0.001 0.000 0.248 42 V C 2.845 178.887 176.094 -0.086 0.000 1.055 42 V CA 2.330 64.553 62.300 -0.128 0.000 1.049 42 V CB -0.610 31.138 31.823 -0.126 0.000 0.662 42 V HN 0.680 nan 8.190 nan 0.000 0.455 43 S N -0.398 115.245 115.700 -0.094 0.000 2.368 43 S HA -0.178 4.293 4.470 0.001 0.000 0.225 43 S C 1.939 176.502 174.600 -0.062 0.000 1.030 43 S CA 1.859 60.018 58.200 -0.068 0.000 0.999 43 S CB -0.297 62.863 63.200 -0.067 0.000 0.844 43 S HN 0.428 nan 8.310 nan 0.000 0.459 44 L N 1.943 123.124 121.223 -0.069 0.000 2.017 44 L HA 0.124 4.465 4.340 0.001 0.000 0.208 44 L C 2.537 179.366 176.870 -0.068 0.000 1.073 44 L CA 2.171 56.974 54.840 -0.063 0.000 0.745 44 L CB -1.284 40.743 42.059 -0.053 0.000 0.894 44 L HN 0.322 nan 8.230 nan 0.000 0.432 45 A N -0.779 122.011 122.820 -0.050 0.000 1.908 45 A HA -0.257 4.063 4.320 0.001 0.000 0.218 45 A C 1.978 179.540 177.584 -0.036 0.000 1.181 45 A CA 2.014 54.033 52.037 -0.030 0.000 0.627 45 A CB -0.971 18.034 19.000 0.008 0.000 0.818 45 A HN 0.540 nan 8.150 nan 0.000 0.445 46 D N -0.686 119.693 120.400 -0.034 0.000 2.092 46 D HA -0.179 4.462 4.640 0.001 0.000 0.193 46 D C 1.954 178.232 176.300 -0.036 0.000 0.994 46 D CA 1.571 55.554 54.000 -0.027 0.000 0.828 46 D CB -0.361 40.422 40.800 -0.028 0.000 0.963 46 D HN 0.704 nan 8.370 nan 0.000 0.450 47 E N 0.237 120.407 120.200 -0.050 0.000 2.049 47 E HA -0.192 4.159 4.350 0.001 0.000 0.198 47 E C 2.236 178.786 176.600 -0.083 0.000 1.007 47 E CA 0.909 57.276 56.400 -0.054 0.000 0.809 47 E CB -0.199 29.468 29.700 -0.055 0.000 0.749 47 E HN 0.248 nan 8.360 nan 0.000 0.450 48 L N 0.811 121.937 121.223 -0.162 0.000 2.093 48 L HA -0.162 4.179 4.340 0.001 0.000 0.208 48 L C 2.348 179.112 176.870 -0.178 0.000 1.085 48 L CA 0.829 55.454 54.840 -0.358 0.000 0.755 48 L CB -0.542 41.128 42.059 -0.648 0.000 0.904 48 L HN 0.176 nan 8.230 nan 0.000 0.435 49 N N 0.341 119.002 118.700 -0.065 0.000 2.309 49 N HA -0.125 4.615 4.740 0.001 0.000 0.182 49 N C 1.699 177.229 175.510 0.034 0.000 1.018 49 N CA 0.902 53.967 53.050 0.025 0.000 0.876 49 N CB -0.022 38.487 38.487 0.037 0.000 0.972 49 N HN 0.378 nan 8.380 nan 0.000 0.434 50 K N 0.842 121.250 120.400 0.012 0.000 2.097 50 K HA -0.086 4.235 4.320 0.001 0.000 0.206 50 K C 1.513 178.135 176.600 0.037 0.000 1.049 50 K CA 0.858 57.156 56.287 0.019 0.000 0.933 50 K CB 0.116 32.620 32.500 0.006 0.000 0.717 50 K HN 0.190 nan 8.250 nan 0.000 0.442 51 E N 0.531 120.764 120.200 0.056 0.000 2.046 51 E HA -0.046 4.305 4.350 0.001 0.000 0.190 51 E C 0.478 177.143 176.600 0.109 0.000 0.982 51 E CA 1.014 57.470 56.400 0.093 0.000 0.800 51 E CB 0.159 29.944 29.700 0.142 0.000 0.756 51 E HN 0.177 nan 8.360 nan 0.000 0.449 52 R N 0.915 121.508 120.500 0.156 0.000 2.518 52 R HA 0.228 4.568 4.340 0.001 0.000 0.296 52 R C -0.658 175.712 176.300 0.117 0.000 1.080 52 R CA -0.226 55.941 56.100 0.110 0.000 0.922 52 R CB 1.879 32.221 30.300 0.070 0.000 1.184 52 R HN 0.023 nan 8.270 nan 0.000 0.445 53 S N 2.550 118.297 115.700 0.079 0.000 2.568 53 S HA 0.033 4.504 4.470 0.001 0.000 0.282 53 S C 0.497 175.160 174.600 0.105 0.000 1.338 53 S CA -0.510 57.739 58.200 0.080 0.000 1.045 53 S CB 0.418 63.653 63.200 0.057 0.000 0.873 53 S HN 0.764 nan 8.310 nan 0.000 0.516 54 N N 0.087 118.863 118.700 0.127 0.000 2.727 54 N HA -0.153 4.587 4.740 0.001 0.000 0.249 54 N C 0.486 176.166 175.510 0.284 0.000 1.048 54 N CA 1.307 54.473 53.050 0.193 0.000 0.714 54 N CB -2.184 36.398 38.487 0.158 0.000 0.959 54 N HN 1.039 nan 8.380 nan 0.000 0.544 55 T N -4.518 110.183 114.554 0.245 0.000 3.043 55 T HA 0.601 4.952 4.350 0.001 0.000 0.272 55 T C 0.369 175.179 174.700 0.184 0.000 0.990 55 T CA 0.366 62.550 62.100 0.140 0.000 0.897 55 T CB 0.875 69.858 68.868 0.192 0.000 1.111 55 T HN 0.538 nan 8.240 nan 0.000 0.529 56 A N 1.206 124.237 122.820 0.352 0.000 2.488 56 A HA 0.786 5.107 4.320 0.001 0.000 0.298 56 A C -0.743 177.030 177.584 0.315 0.000 1.044 56 A CA -0.713 51.519 52.037 0.325 0.000 0.693 56 A CB 1.750 20.800 19.000 0.084 0.000 1.272 56 A HN 0.994 nan 8.150 nan 0.000 0.402 57 V N 0.140 120.233 119.914 0.298 0.000 3.078 57 V HA 0.932 5.052 4.120 0.001 0.000 0.311 57 V C 0.051 176.232 176.094 0.145 0.000 1.138 57 V CA -0.509 61.875 62.300 0.141 0.000 1.007 57 V CB 1.151 32.977 31.823 0.006 0.000 1.045 57 V HN 1.798 nan 8.190 nan 0.000 0.432 58 V N -0.325 119.667 119.914 0.130 0.000 2.837 58 V HA 0.850 4.971 4.120 0.001 0.000 0.310 58 V C -0.016 176.195 176.094 0.194 0.000 1.059 58 V CA -0.334 62.090 62.300 0.207 0.000 1.004 58 V CB 1.190 33.167 31.823 0.257 0.000 1.045 58 V HN 1.546 nan 8.190 nan 0.000 0.465 59 C N 4.631 124.051 119.300 0.200 0.000 2.505 59 C HA 0.463 4.924 4.460 0.001 0.000 0.342 59 C C -0.552 174.329 174.990 -0.181 0.000 1.121 59 C CA -0.323 58.736 59.018 0.068 0.000 1.306 59 C CB 0.973 28.776 27.740 0.106 0.000 1.897 59 C HN 1.103 nan 8.230 nan 0.000 0.446 60 Q N 3.303 122.884 119.800 -0.365 0.000 2.243 60 Q HA 0.730 5.071 4.340 0.001 0.000 0.252 60 Q C -0.604 175.263 176.000 -0.222 0.000 0.909 60 Q CA 0.212 55.578 55.803 -0.729 0.000 0.922 60 Q CB 1.773 30.122 28.738 -0.648 0.000 1.215 60 Q HN 1.061 nan 8.270 nan 0.000 0.427 61 A N 3.707 126.465 122.820 -0.103 0.000 2.565 61 A HA 0.268 4.589 4.320 0.001 0.000 0.298 61 A C -1.458 176.208 177.584 0.137 0.000 1.062 61 A CA -0.790 51.300 52.037 0.089 0.000 0.723 61 A CB 1.207 20.277 19.000 0.118 0.000 1.282 61 A HN 0.673 nan 8.150 nan 0.000 0.400 62 D N 1.722 122.129 120.400 0.012 0.000 2.348 62 D HA 0.369 5.010 4.640 0.001 0.000 0.253 62 D C 0.483 176.696 176.300 -0.145 0.000 1.161 62 D CA 0.069 53.920 54.000 -0.250 0.000 0.876 62 D CB 0.767 41.487 40.800 -0.133 0.000 1.160 62 D HN 0.413 nan 8.370 nan 0.000 0.459 63 L N 2.799 123.915 121.223 -0.178 0.000 2.700 63 L HA 0.123 4.464 4.340 0.001 0.000 0.234 63 L C 0.755 177.585 176.870 -0.067 0.000 1.156 63 L CA -0.162 54.620 54.840 -0.097 0.000 0.946 63 L CB 0.045 42.052 42.059 -0.087 0.000 1.216 63 L HN 0.267 nan 8.230 nan 0.000 0.493 64 T N 0.825 115.329 114.554 -0.083 0.000 2.946 64 T HA -0.061 4.290 4.350 0.001 0.000 0.311 64 T C 0.409 175.103 174.700 -0.010 0.000 1.063 64 T CA 0.112 62.196 62.100 -0.027 0.000 1.139 64 T CB 0.462 69.320 68.868 -0.016 0.000 0.994 64 T HN 0.120 nan 8.240 nan 0.000 0.547 65 N N 1.603 120.307 118.700 0.008 0.000 2.513 65 N HA 0.363 5.104 4.740 0.001 0.000 0.268 65 N C -0.382 175.136 175.510 0.014 0.000 1.180 65 N CA 0.100 53.158 53.050 0.013 0.000 0.948 65 N CB 0.418 38.916 38.487 0.018 0.000 1.083 65 N HN 0.810 nan 8.380 nan 0.000 0.455 66 S N 1.212 116.920 115.700 0.014 0.000 2.655 66 S HA 0.275 4.746 4.470 0.001 0.000 0.266 66 S C 0.085 174.694 174.600 0.015 0.000 1.149 66 S CA -0.970 57.239 58.200 0.014 0.000 0.818 66 S CB 0.262 63.470 63.200 0.012 0.000 1.130 66 S HN 0.596 nan 8.310 nan 0.000 0.476 67 N N -0.378 118.331 118.700 0.014 0.000 2.520 67 N HA 0.004 4.745 4.740 0.001 0.000 0.185 67 N C 0.901 176.417 175.510 0.011 0.000 1.068 67 N CA 0.982 54.040 53.050 0.014 0.000 0.911 67 N CB -0.149 38.345 38.487 0.012 0.000 0.961 67 N HN 0.393 nan 8.380 nan 0.000 0.446 68 V N 0.419 120.338 119.914 0.009 0.000 3.621 68 V HA 0.034 4.155 4.120 0.001 0.000 0.285 68 V C 1.626 177.721 176.094 0.001 0.000 1.346 68 V CA 0.181 62.484 62.300 0.005 0.000 1.104 68 V CB 0.188 32.014 31.823 0.005 0.000 0.913 68 V HN 0.232 nan 8.190 nan 0.000 0.432 69 L N 1.904 123.129 121.223 0.004 0.000 2.042 69 L HA -0.034 4.307 4.340 0.001 0.000 0.210 69 L C -0.214 176.651 176.870 -0.007 0.000 1.076 69 L CA 2.585 57.424 54.840 -0.002 0.000 0.749 69 L CB -1.404 40.658 42.059 0.006 0.000 0.893 69 L HN 0.251 nan 8.230 nan 0.000 0.432 70 P HA -0.187 nan 4.420 nan 0.000 0.215 70 P C 1.626 178.912 177.300 -0.024 0.000 1.157 70 P CA 2.166 65.256 63.100 -0.016 0.000 0.868 70 P CB -0.233 31.464 31.700 -0.006 0.000 0.788 71 A N -0.645 122.165 122.820 -0.015 0.000 1.892 71 A HA -0.231 4.090 4.320 0.001 0.000 0.218 71 A C 2.392 179.967 177.584 -0.015 0.000 1.188 71 A CA 2.486 54.514 52.037 -0.015 0.000 0.631 71 A CB -1.661 17.333 19.000 -0.009 0.000 0.822 71 A HN 0.139 nan 8.150 nan 0.000 0.447 72 S N -1.066 114.625 115.700 -0.015 0.000 2.356 72 S HA -0.194 4.276 4.470 0.001 0.000 0.223 72 S C 1.957 176.541 174.600 -0.027 0.000 1.032 72 S CA 1.429 59.619 58.200 -0.017 0.000 1.005 72 S CB -0.691 62.498 63.200 -0.019 0.000 0.867 72 S HN 0.725 nan 8.310 nan 0.000 0.449 73 C N 1.222 120.499 119.300 -0.038 0.000 2.425 73 C HA -0.028 4.432 4.460 0.001 0.000 0.277 73 C C 2.738 177.712 174.990 -0.026 0.000 1.280 73 C CA 0.854 59.843 59.018 -0.048 0.000 1.744 73 C CB -1.156 26.548 27.740 -0.060 0.000 1.989 73 C HN 0.639 nan 8.230 nan 0.000 0.491 74 E N 1.534 121.718 120.200 -0.026 0.000 2.077 74 E HA -0.219 4.132 4.350 0.001 0.000 0.193 74 E C 1.977 178.578 176.600 0.002 0.000 0.989 74 E CA 1.757 58.146 56.400 -0.019 0.000 0.800 74 E CB -0.254 29.426 29.700 -0.033 0.000 0.746 74 E HN 0.600 nan 8.360 nan 0.000 0.452 75 E N 0.101 120.301 120.200 0.001 0.000 2.106 75 E HA -0.099 4.252 4.350 0.001 0.000 0.192 75 E C 1.879 178.499 176.600 0.033 0.000 0.984 75 E CA 1.202 57.610 56.400 0.013 0.000 0.806 75 E CB -0.337 29.366 29.700 0.006 0.000 0.750 75 E HN 0.454 nan 8.360 nan 0.000 0.458 76 I N 0.331 120.918 120.570 0.028 0.000 2.179 76 I HA -0.243 3.928 4.170 0.001 0.000 0.242 76 I C 1.880 178.049 176.117 0.087 0.000 1.088 76 I CA 0.618 61.945 61.300 0.045 0.000 1.357 76 I CB -0.219 37.778 38.000 -0.004 0.000 1.051 76 I HN 0.196 nan 8.210 nan 0.000 0.409 77 I N 0.705 121.338 120.570 0.105 0.000 2.179 77 I HA -0.260 3.911 4.170 0.001 0.000 0.242 77 I C 2.194 178.475 176.117 0.272 0.000 1.088 77 I CA 1.511 62.930 61.300 0.199 0.000 1.357 77 I CB -1.803 36.323 38.000 0.210 0.000 1.051 77 I HN 0.293 nan 8.210 nan 0.000 0.409 78 N N 1.259 120.061 118.700 0.169 0.000 2.091 78 N HA -0.171 4.570 4.740 0.001 0.000 0.193 78 N C 1.994 177.593 175.510 0.149 0.000 1.021 78 N CA 1.693 54.832 53.050 0.148 0.000 0.862 78 N CB -0.508 38.005 38.487 0.042 0.000 1.018 78 N HN 0.271 nan 8.380 nan 0.000 0.429 79 S N -0.278 115.478 115.700 0.092 0.000 2.399 79 S HA -0.117 4.353 4.470 0.001 0.000 0.231 79 S C 2.229 176.825 174.600 -0.006 0.000 1.022 79 S CA 0.703 58.923 58.200 0.034 0.000 0.983 79 S CB -0.491 62.728 63.200 0.031 0.000 0.803 79 S HN 0.536 nan 8.310 nan 0.000 0.480 80 C N 0.928 120.261 119.300 0.056 0.000 2.453 80 C HA -0.030 4.430 4.460 0.001 0.000 0.277 80 C C 2.232 177.179 174.990 -0.071 0.000 1.262 80 C CA 0.493 59.518 59.018 0.012 0.000 1.718 80 C CB -1.616 26.149 27.740 0.042 0.000 2.031 80 C HN 0.582 nan 8.230 nan 0.000 0.480 81 F N 0.821 120.780 119.950 0.015 0.000 2.171 81 F HA -0.065 4.463 4.527 0.001 0.000 0.300 81 F C 2.646 178.422 175.800 -0.040 0.000 1.090 81 F CA 1.963 59.964 58.000 0.002 0.000 1.293 81 F CB -0.575 38.417 39.000 -0.013 0.000 1.013 81 F HN 0.184 nan 8.300 nan 0.000 0.486 82 R N 0.230 120.786 120.500 0.094 0.000 2.073 82 R HA -0.140 4.201 4.340 0.001 0.000 0.234 82 R C 2.344 178.572 176.300 -0.119 0.000 1.134 82 R CA 1.377 57.475 56.100 -0.003 0.000 0.952 82 R CB -0.467 29.823 30.300 -0.018 0.000 0.850 82 R HN 0.262 nan 8.270 nan 0.000 0.433 83 A N -0.564 122.071 122.820 -0.308 0.000 1.872 83 A HA -0.039 4.282 4.320 0.001 0.000 0.214 83 A C 1.529 178.773 177.584 -0.568 0.000 1.187 83 A CA 1.052 52.696 52.037 -0.656 0.000 0.614 83 A CB -0.182 18.040 19.000 -1.296 0.000 0.826 83 A HN 0.421 nan 8.150 nan 0.000 0.442 84 F N -2.224 117.725 119.950 -0.002 0.000 2.767 84 F HA 0.387 4.914 4.527 0.001 0.000 0.323 84 F C 1.710 177.484 175.800 -0.043 0.000 1.091 84 F CA 0.309 58.293 58.000 -0.027 0.000 1.192 84 F CB 0.712 39.685 39.000 -0.044 0.000 1.056 84 F HN 0.364 nan 8.300 nan 0.000 0.571 85 G N 2.100 110.956 108.800 0.093 0.000 2.168 85 G HA2 -0.301 3.660 3.960 0.001 0.000 0.263 85 G HA3 -0.301 3.660 3.960 0.001 0.000 0.263 85 G C 0.172 175.115 174.900 0.072 0.000 0.977 85 G CA 0.460 45.633 45.100 0.122 0.000 0.659 85 G HN 0.530 nan 8.290 nan 0.000 0.533 86 R N -2.285 118.078 120.500 -0.228 0.000 2.712 86 R HA 0.672 5.013 4.340 0.001 0.000 0.272 86 R C -1.493 174.310 176.300 -0.829 0.000 1.032 86 R CA -0.462 55.344 56.100 -0.490 0.000 0.874 86 R CB 0.954 31.172 30.300 -0.136 0.000 1.256 86 R HN 0.677 nan 8.270 nan 0.000 0.468 87 C N 1.734 120.543 119.300 -0.818 0.000 2.571 87 C HA 0.412 4.873 4.460 0.001 0.000 0.343 87 C C -0.334 174.619 174.990 -0.063 0.000 1.082 87 C CA -0.307 58.474 59.018 -0.396 0.000 1.339 87 C CB 0.465 27.942 27.740 -0.437 0.000 1.893 87 C HN 1.036 nan 8.230 nan 0.000 0.445 88 D N 2.119 122.605 120.400 0.142 0.000 2.379 88 D HA 0.218 4.859 4.640 0.001 0.000 0.218 88 D C -0.063 176.485 176.300 0.414 0.000 1.006 88 D CA 0.680 54.832 54.000 0.254 0.000 0.893 88 D CB 0.599 41.530 40.800 0.218 0.000 1.019 88 D HN 0.366 nan 8.370 nan 0.000 0.503 89 V N 1.360 121.466 119.914 0.319 0.000 2.686 89 V HA 0.386 4.507 4.120 0.001 0.000 0.306 89 V C -1.482 174.583 176.094 -0.048 0.000 1.065 89 V CA -0.968 61.367 62.300 0.058 0.000 0.894 89 V CB 2.514 34.262 31.823 -0.124 0.000 1.004 89 V HN -0.025 nan 8.190 nan 0.000 0.424 90 L N 6.505 127.521 121.223 -0.345 0.000 2.333 90 L HA 0.781 5.121 4.340 0.001 0.000 0.280 90 L C -0.777 175.948 176.870 -0.242 0.000 1.004 90 L CA -0.072 54.586 54.840 -0.304 0.000 0.820 90 L CB 1.902 43.657 42.059 -0.508 0.000 1.247 90 L HN 0.423 nan 8.230 nan 0.000 0.416 91 V N 5.050 124.876 119.914 -0.147 0.000 2.334 91 V HA 0.441 4.561 4.120 0.001 0.000 0.281 91 V C -0.187 175.857 176.094 -0.083 0.000 1.016 91 V CA -0.689 61.543 62.300 -0.115 0.000 0.832 91 V CB 1.123 32.891 31.823 -0.091 0.000 0.999 91 V HN 0.719 nan 8.190 nan 0.000 0.439 92 N N 4.053 122.701 118.700 -0.087 0.000 2.602 92 N HA 0.134 4.875 4.740 0.001 0.000 0.238 92 N C 0.669 176.157 175.510 -0.036 0.000 1.084 92 N CA 0.101 53.112 53.050 -0.064 0.000 0.952 92 N CB 0.938 39.383 38.487 -0.071 0.000 1.244 92 N HN 0.793 nan 8.380 nan 0.000 0.512 93 N N 1.349 120.042 118.700 -0.010 0.000 2.545 93 N HA 0.074 4.815 4.740 0.001 0.000 0.190 93 N C 0.255 175.790 175.510 0.040 0.000 1.043 93 N CA -0.137 52.919 53.050 0.011 0.000 0.879 93 N CB 0.231 38.729 38.487 0.019 0.000 1.210 93 N HN 0.373 nan 8.380 nan 0.000 0.437 94 A N 0.255 123.117 122.820 0.069 0.000 2.587 94 A HA 0.354 4.674 4.320 0.001 0.000 0.235 94 A C 0.007 177.644 177.584 0.088 0.000 1.044 94 A CA 0.609 52.710 52.037 0.106 0.000 0.754 94 A CB -0.183 18.907 19.000 0.149 0.000 0.968 94 A HN 0.294 nan 8.150 nan 0.000 0.509 95 S N 0.813 116.584 115.700 0.119 0.000 2.605 95 S HA 0.562 5.032 4.470 0.001 0.000 0.279 95 S C -0.516 174.199 174.600 0.191 0.000 1.166 95 S CA 0.072 58.359 58.200 0.145 0.000 0.975 95 S CB 0.708 63.996 63.200 0.147 0.000 1.111 95 S HN 1.987 nan 8.310 nan 0.000 0.465 96 A N 3.792 126.729 122.820 0.194 0.000 2.327 96 A HA 0.802 5.123 4.320 0.001 0.000 0.283 96 A C -0.784 176.945 177.584 0.242 0.000 1.127 96 A CA -0.363 51.796 52.037 0.203 0.000 0.810 96 A CB 0.158 19.243 19.000 0.142 0.000 1.066 96 A HN 1.194 nan 8.150 nan 0.000 0.492 97 F N 4.011 123.960 119.950 -0.003 0.000 2.941 97 F HA 0.572 5.099 4.527 0.000 0.000 0.359 97 F C -1.417 174.413 175.800 0.050 0.000 1.231 97 F CA -0.576 57.348 58.000 -0.128 0.000 1.089 97 F CB 0.986 39.844 39.000 -0.237 0.000 1.407 97 F HN 0.713 nan 8.300 nan 0.000 0.538 98 Y N 3.924 124.039 120.300 -0.308 0.000 2.624 98 Y HA 0.738 5.289 4.550 0.002 0.000 0.334 98 Y C -3.225 172.108 175.900 -0.946 0.000 1.155 98 Y CA -3.273 54.539 58.100 -0.480 0.000 1.046 98 Y CB 0.543 38.857 38.460 -0.243 0.000 1.316 98 Y HN 0.181 nan 8.280 nan 0.000 0.457 99 P HA 0.224 nan 4.420 nan 0.000 0.275 99 P C -0.457 176.585 177.300 -0.431 0.000 1.228 99 P CA -0.138 62.194 63.100 -1.280 0.000 0.786 99 P CB 1.305 32.473 31.700 -0.888 0.000 0.927 100 T N -0.957 113.390 114.554 -0.346 0.000 3.209 100 T HA 0.409 4.760 4.350 0.001 0.000 0.366 100 T C -2.776 171.867 174.700 -0.094 0.000 1.293 100 T CA -2.342 59.685 62.100 -0.122 0.000 1.417 100 T CB 0.050 68.885 68.868 -0.054 0.000 1.013 100 T HN 0.106 nan 8.240 nan 0.000 0.572 101 P HA 0.223 nan 4.420 nan 0.000 0.268 101 P C 0.959 178.247 177.300 -0.020 0.000 1.205 101 P CA -0.491 62.583 63.100 -0.042 0.000 0.771 101 P CB 0.868 32.546 31.700 -0.036 0.000 0.858 102 L N 1.623 122.843 121.223 -0.006 0.000 2.156 102 L HA 0.004 4.345 4.340 0.001 0.000 0.208 102 L C 0.736 177.605 176.870 -0.001 0.000 1.095 102 L CA 0.968 55.807 54.840 -0.001 0.000 0.770 102 L CB -0.075 41.988 42.059 0.007 0.000 0.914 102 L HN 0.162 nan 8.230 nan 0.000 0.439 103 V N -0.706 119.207 119.914 -0.001 0.000 2.680 103 V HA 0.301 4.422 4.120 0.001 0.000 0.309 103 V C -0.334 175.758 176.094 -0.004 0.000 1.052 103 V CA -0.811 61.488 62.300 -0.001 0.000 0.908 103 V CB 1.870 33.695 31.823 0.003 0.000 1.001 103 V HN 0.129 nan 8.190 nan 0.000 0.431 114 K N 2.451 122.807 120.400 -0.074 0.000 2.485 114 K HA 0.399 4.720 4.320 0.001 0.000 0.277 114 K C 0.987 177.573 176.600 -0.024 0.000 0.990 114 K CA 0.601 56.859 56.287 -0.049 0.000 0.994 114 K CB 0.667 33.125 32.500 -0.070 0.000 0.906 114 K HN 0.318 nan 8.250 nan 0.000 0.488 115 T N -1.204 113.346 114.554 -0.006 0.000 2.860 115 T HA 0.002 4.352 4.350 0.001 0.000 0.299 115 T C 1.241 175.951 174.700 0.015 0.000 1.045 115 T CA -0.817 61.285 62.100 0.002 0.000 1.071 115 T CB 1.258 70.129 68.868 0.006 0.000 0.985 115 T HN 0.316 nan 8.240 nan 0.000 0.537 116 V N 1.153 121.075 119.914 0.014 0.000 2.392 116 V HA -0.124 3.997 4.120 0.001 0.000 0.249 116 V C 2.565 178.677 176.094 0.030 0.000 1.059 116 V CA 1.994 64.308 62.300 0.023 0.000 1.051 116 V CB -0.838 30.993 31.823 0.013 0.000 0.658 116 V HN 0.911 nan 8.190 nan 0.000 0.455 117 E N -0.248 119.965 120.200 0.022 0.000 2.150 117 E HA -0.143 4.207 4.350 0.001 0.000 0.193 117 E C 2.260 178.880 176.600 0.035 0.000 0.985 117 E CA 1.695 58.109 56.400 0.023 0.000 0.814 117 E CB -0.565 29.145 29.700 0.016 0.000 0.752 117 E HN 0.642 nan 8.360 nan 0.000 0.466 118 T N 1.549 116.127 114.554 0.040 0.000 2.777 118 T HA -0.143 4.208 4.350 0.001 0.000 0.266 118 T C 1.883 176.641 174.700 0.096 0.000 1.040 118 T CA 1.175 63.308 62.100 0.055 0.000 1.141 118 T CB -0.061 68.832 68.868 0.042 0.000 0.868 118 T HN 0.247 nan 8.240 nan 0.000 0.444 119 Q N 0.295 120.164 119.800 0.115 0.000 2.084 119 Q HA -0.058 4.282 4.340 0.001 0.000 0.202 119 Q C 2.552 178.617 176.000 0.109 0.000 0.978 119 Q CA 1.066 56.987 55.803 0.197 0.000 0.844 119 Q CB -0.419 28.448 28.738 0.214 0.000 0.898 119 Q HN 0.344 nan 8.270 nan 0.000 0.426 120 V N 1.336 121.287 119.914 0.062 0.000 2.255 120 V HA -0.328 3.793 4.120 0.001 0.000 0.247 120 V C 2.365 178.478 176.094 0.031 0.000 1.051 120 V CA 1.995 64.314 62.300 0.032 0.000 1.018 120 V CB -1.131 30.703 31.823 0.019 0.000 0.641 120 V HN 0.431 nan 8.190 nan 0.000 0.445 121 A N -0.547 122.297 122.820 0.040 0.000 1.908 121 A HA -0.277 4.044 4.320 0.001 0.000 0.218 121 A C 2.186 179.797 177.584 0.044 0.000 1.181 121 A CA 2.190 54.249 52.037 0.036 0.000 0.627 121 A CB -0.469 18.552 19.000 0.036 0.000 0.818 121 A HN 0.677 nan 8.150 nan 0.000 0.445 122 E N -0.555 119.690 120.200 0.076 0.000 2.051 122 E HA -0.039 4.312 4.350 0.001 0.000 0.189 122 E C 2.027 178.661 176.600 0.057 0.000 0.979 122 E CA 0.999 57.455 56.400 0.094 0.000 0.803 122 E CB -0.214 29.605 29.700 0.199 0.000 0.761 122 E HN 0.605 nan 8.360 nan 0.000 0.451 123 L N 0.803 122.037 121.223 0.018 0.000 2.095 123 L HA -0.106 4.235 4.340 0.001 0.000 0.204 123 L C 2.332 179.200 176.870 -0.004 0.000 1.080 123 L CA 0.518 55.342 54.840 -0.027 0.000 0.759 123 L CB -0.134 41.858 42.059 -0.112 0.000 0.914 123 L HN 0.171 nan 8.230 nan 0.000 0.439 124 I N -0.311 120.257 120.570 -0.004 0.000 2.480 124 I HA -0.060 4.110 4.170 0.001 0.000 0.251 124 I C 2.604 178.720 176.117 -0.002 0.000 1.124 124 I CA 1.299 62.591 61.300 -0.012 0.000 1.444 124 I CB -1.759 36.232 38.000 -0.015 0.000 1.098 124 I HN 0.212 nan 8.210 nan 0.000 0.428 125 G N 1.654 110.459 108.800 0.009 0.000 2.480 125 G HA2 -0.299 3.662 3.960 0.001 0.000 0.216 125 G HA3 -0.299 3.662 3.960 0.001 0.000 0.216 125 G C 1.771 176.677 174.900 0.010 0.000 1.200 125 G CA 1.979 47.087 45.100 0.013 0.000 0.782 125 G HN 0.455 nan 8.290 nan 0.000 0.554 126 T N -0.729 113.833 114.554 0.014 0.000 2.708 126 T HA -0.105 4.245 4.350 0.001 0.000 0.266 126 T C 2.067 176.776 174.700 0.016 0.000 1.037 126 T CA 1.488 63.599 62.100 0.018 0.000 1.146 126 T CB -0.322 68.576 68.868 0.051 0.000 0.865 126 T HN 0.209 nan 8.240 nan 0.000 0.435 127 N N 1.332 120.039 118.700 0.011 0.000 2.416 127 N HA 0.255 4.995 4.740 0.001 0.000 0.177 127 N C 1.641 177.134 175.510 -0.029 0.000 1.036 127 N CA 1.113 54.153 53.050 -0.017 0.000 0.901 127 N CB 0.158 38.608 38.487 -0.062 0.000 0.976 127 N HN 0.683 nan 8.380 nan 0.000 0.444 128 A N -0.172 122.641 122.820 -0.012 0.000 1.773 128 A HA 0.216 4.537 4.320 0.001 0.000 0.210 128 A C 1.664 179.275 177.584 0.044 0.000 1.775 128 A CA -0.131 51.905 52.037 -0.002 0.000 1.157 128 A CB 0.162 19.144 19.000 -0.029 0.000 1.119 128 A HN -0.037 nan 8.150 nan 0.000 0.501 129 I N 1.060 121.657 120.570 0.046 0.000 2.333 129 I HA -0.058 4.113 4.170 0.001 0.000 0.246 129 I C 2.863 179.067 176.117 0.145 0.000 1.106 129 I CA 1.626 62.994 61.300 0.113 0.000 1.411 129 I CB -1.660 36.385 38.000 0.075 0.000 1.082 129 I HN 0.334 nan 8.210 nan 0.000 0.420 130 A N 1.938 124.792 122.820 0.057 0.000 1.883 130 A HA -0.117 4.204 4.320 0.001 0.000 0.217 130 A C 0.246 177.829 177.584 -0.001 0.000 1.186 130 A CA 1.710 53.752 52.037 0.009 0.000 0.624 130 A CB -2.041 16.938 19.000 -0.036 0.000 0.822 130 A HN 0.267 nan 8.150 nan 0.000 0.444 131 P HA -0.196 nan 4.420 nan 0.000 0.216 131 P C 1.480 178.801 177.300 0.036 0.000 1.153 131 P CA 1.324 64.424 63.100 -0.000 0.000 0.858 131 P CB -0.171 31.532 31.700 0.005 0.000 0.789 132 F N 0.199 120.122 119.950 -0.044 0.000 2.102 132 F HA -0.177 4.352 4.527 0.003 0.000 0.298 132 F C 1.902 177.688 175.800 -0.023 0.000 1.105 132 F CA 1.580 59.561 58.000 -0.032 0.000 1.239 132 F CB -1.052 37.932 39.000 -0.026 0.000 0.991 132 F HN -0.247 nan 8.300 nan 0.000 0.474 133 L N -0.199 120.866 121.223 -0.262 0.000 2.093 133 L HA -0.194 4.147 4.340 0.001 0.000 0.208 133 L C 2.528 179.268 176.870 -0.217 0.000 1.085 133 L CA 1.013 55.652 54.840 -0.335 0.000 0.755 133 L CB -0.752 41.245 42.059 -0.103 0.000 0.904 133 L HN 0.237 nan 8.230 nan 0.000 0.435 134 L N -0.804 120.343 121.223 -0.126 0.000 2.083 134 L HA -0.194 4.147 4.340 0.001 0.000 0.209 134 L C 2.624 179.468 176.870 -0.044 0.000 1.083 134 L CA 1.373 56.170 54.840 -0.070 0.000 0.752 134 L CB -0.821 41.195 42.059 -0.072 0.000 0.899 134 L HN 0.254 nan 8.230 nan 0.000 0.433 135 T N -0.345 114.147 114.554 -0.104 0.000 2.708 135 T HA -0.219 4.132 4.350 0.001 0.000 0.266 135 T C 1.947 176.604 174.700 -0.071 0.000 1.037 135 T CA 1.477 63.528 62.100 -0.082 0.000 1.146 135 T CB -0.168 68.645 68.868 -0.092 0.000 0.865 135 T HN 0.221 nan 8.240 nan 0.000 0.435 136 M N 0.947 120.407 119.600 -0.233 0.000 2.065 136 M HA -0.117 4.363 4.480 0.001 0.000 0.259 136 M C 2.736 178.962 176.300 -0.123 0.000 1.069 136 M CA 1.485 56.643 55.300 -0.237 0.000 1.110 136 M CB -0.545 31.823 32.600 -0.386 0.000 1.328 136 M HN 0.159 nan 8.290 nan 0.000 0.405 137 S N 0.297 115.943 115.700 -0.089 0.000 2.368 137 S HA -0.148 4.323 4.470 0.001 0.000 0.225 137 S C 1.629 176.250 174.600 0.034 0.000 1.030 137 S CA 1.301 59.478 58.200 -0.039 0.000 0.999 137 S CB -0.524 62.665 63.200 -0.018 0.000 0.844 137 S HN 0.416 nan 8.310 nan 0.000 0.459 138 F N 2.440 122.360 119.950 -0.049 0.000 2.095 138 F HA -0.185 4.343 4.527 0.002 0.000 0.298 138 F C 2.303 178.090 175.800 -0.022 0.000 1.104 138 F CA 1.362 59.367 58.000 0.009 0.000 1.232 138 F CB -0.559 38.436 39.000 -0.009 0.000 0.987 138 F HN 0.188 nan 8.300 nan 0.000 0.475 139 A N -0.620 122.254 122.820 0.089 0.000 1.968 139 A HA -0.175 4.146 4.320 0.001 0.000 0.217 139 A C 2.029 179.478 177.584 -0.225 0.000 1.169 139 A CA 1.439 53.415 52.037 -0.102 0.000 0.638 139 A CB -0.803 18.124 19.000 -0.122 0.000 0.812 139 A HN 0.526 nan 8.150 nan 0.000 0.446 140 Q N -0.178 119.517 119.800 -0.174 0.000 2.167 140 Q HA -0.065 4.276 4.340 0.001 0.000 0.202 140 Q C 1.954 177.834 176.000 -0.199 0.000 0.970 140 Q CA 1.266 56.962 55.803 -0.179 0.000 0.855 140 Q CB -0.112 28.539 28.738 -0.144 0.000 0.911 140 Q HN 0.454 nan 8.270 nan 0.000 0.438 141 R N 0.119 120.482 120.500 -0.228 0.000 2.276 141 R HA 0.050 4.391 4.340 0.001 0.000 0.203 141 R C 0.393 176.543 176.300 -0.249 0.000 1.017 141 R CA 0.312 56.209 56.100 -0.339 0.000 1.010 141 R CB -0.029 29.959 30.300 -0.519 0.000 0.900 141 R HN 0.379 nan 8.270 nan 0.000 0.469 153 N N 1.623 120.354 118.700 0.052 0.000 2.727 153 N HA 0.385 5.126 4.740 0.001 0.000 0.252 153 N C -1.416 174.159 175.510 0.109 0.000 1.283 153 N CA -0.401 52.688 53.050 0.065 0.000 0.782 153 N CB 0.307 38.825 38.487 0.050 0.000 1.199 153 N HN 0.723 nan 8.380 nan 0.000 0.520 154 L N 1.504 122.805 121.223 0.129 0.000 2.292 154 L HA 0.592 4.933 4.340 0.001 0.000 0.284 154 L C 0.395 177.372 176.870 0.178 0.000 1.065 154 L CA -0.485 54.487 54.840 0.220 0.000 0.806 154 L CB 1.138 43.350 42.059 0.256 0.000 1.175 154 L HN 0.532 nan 8.230 nan 0.000 0.431 155 S N 3.360 119.147 115.700 0.144 0.000 2.570 155 S HA 0.728 5.199 4.470 0.001 0.000 0.270 155 S C -1.045 173.429 174.600 -0.211 0.000 1.149 155 S CA -0.871 57.320 58.200 -0.015 0.000 0.837 155 S CB 1.809 64.990 63.200 -0.033 0.000 1.124 155 S HN 0.417 nan 8.310 nan 0.000 0.465 156 I N 1.581 122.002 120.570 -0.248 0.000 2.474 156 I HA 0.597 4.768 4.170 0.001 0.000 0.294 156 I C -1.090 174.918 176.117 -0.182 0.000 1.005 156 I CA -1.096 60.014 61.300 -0.316 0.000 1.113 156 I CB 2.172 39.959 38.000 -0.356 0.000 1.289 156 I HN 0.511 nan 8.210 nan 0.000 0.436 157 V N 5.384 125.199 119.914 -0.166 0.000 2.444 157 V HA 0.385 4.506 4.120 0.001 0.000 0.294 157 V C -0.405 175.629 176.094 -0.100 0.000 1.022 157 V CA -0.819 61.415 62.300 -0.110 0.000 0.850 157 V CB 1.613 33.380 31.823 -0.093 0.000 0.992 157 V HN 0.618 nan 8.190 nan 0.000 0.426 158 N N 4.358 123.011 118.700 -0.079 0.000 2.438 158 N HA 0.389 5.130 4.740 0.001 0.000 0.282 158 N C -0.728 174.749 175.510 -0.054 0.000 1.037 158 N CA -0.591 52.419 53.050 -0.066 0.000 0.942 158 N CB 1.996 40.447 38.487 -0.060 0.000 1.136 158 N HN 0.409 nan 8.380 nan 0.000 0.481 159 L N 2.715 123.909 121.223 -0.048 0.000 2.407 159 L HA 0.194 4.535 4.340 0.001 0.000 0.282 159 L C 0.667 177.507 176.870 -0.049 0.000 1.110 159 L CA 0.013 54.828 54.840 -0.042 0.000 0.863 159 L CB -0.581 41.459 42.059 -0.032 0.000 1.207 159 L HN 0.550 nan 8.230 nan 0.000 0.454 160 C N 2.479 121.745 119.300 -0.056 0.000 2.269 160 C HA 0.538 4.999 4.460 0.001 0.000 0.358 160 C C 0.462 175.410 174.990 -0.070 0.000 2.879 160 C CA -0.524 58.449 59.018 -0.075 0.000 1.858 160 C CB 1.671 29.363 27.740 -0.080 0.000 2.419 160 C HN 0.761 nan 8.230 nan 0.000 0.366 161 D N -1.147 119.204 120.400 -0.082 0.000 2.764 161 D HA 0.390 5.031 4.640 0.001 0.000 0.227 161 D C 0.140 176.406 176.300 -0.057 0.000 1.347 161 D CA -0.192 53.773 54.000 -0.058 0.000 0.953 161 D CB 1.626 42.415 40.800 -0.019 0.000 1.476 161 D HN 0.546 nan 8.370 nan 0.000 0.585 162 A N 3.849 126.643 122.820 -0.043 0.000 2.178 162 A HA -0.081 4.239 4.320 0.001 0.000 0.218 162 A C 1.516 179.097 177.584 -0.004 0.000 1.157 162 A CA 0.873 52.894 52.037 -0.027 0.000 0.689 162 A CB -0.196 18.794 19.000 -0.017 0.000 0.787 162 A HN 0.558 nan 8.150 nan 0.000 0.465 163 M N 0.331 119.936 119.600 0.008 0.000 2.453 163 M HA 0.055 4.536 4.480 0.001 0.000 0.239 163 M C 1.721 178.063 176.300 0.070 0.000 1.151 163 M CA 0.256 55.587 55.300 0.052 0.000 0.989 163 M CB -0.579 32.065 32.600 0.073 0.000 1.548 163 M HN 0.390 nan 8.290 nan 0.000 0.479 164 V N -1.625 118.298 119.914 0.015 0.000 2.568 164 V HA -0.182 3.938 4.120 0.001 0.000 0.253 164 V C 1.212 177.411 176.094 0.175 0.000 1.072 164 V CA 1.824 64.131 62.300 0.011 0.000 1.084 164 V CB -0.681 30.953 31.823 -0.314 0.000 0.676 164 V HN 0.269 nan 8.190 nan 0.000 0.469 165 D N -0.258 120.211 120.400 0.116 0.000 2.349 165 D HA 0.140 4.781 4.640 0.001 0.000 0.214 165 D C 0.800 177.171 176.300 0.119 0.000 1.063 165 D CA 0.436 54.521 54.000 0.143 0.000 0.847 165 D CB 0.405 41.263 40.800 0.096 0.000 0.933 165 D HN 0.627 nan 8.370 nan 0.000 0.513 166 Q N 0.987 120.859 119.800 0.120 0.000 3.048 166 Q HA 0.200 4.541 4.340 0.001 0.000 0.337 166 Q C -2.330 173.756 176.000 0.144 0.000 0.845 166 Q CA -1.178 54.695 55.803 0.118 0.000 0.942 166 Q CB 2.252 31.053 28.738 0.105 0.000 1.454 166 Q HN 0.088 nan 8.270 nan 0.000 0.392 170 A N 3.116 126.079 122.820 0.239 0.000 2.945 170 A HA -0.167 4.153 4.320 0.001 0.000 0.251 170 A C -0.433 177.152 177.584 0.001 0.000 1.355 170 A CA 1.503 53.606 52.037 0.111 0.000 0.905 170 A CB -2.642 16.381 19.000 0.037 0.000 1.104 170 A HN 1.061 nan 8.150 nan 0.000 0.733 171 F N 0.553 120.534 119.950 0.051 0.000 2.837 171 F HA 0.284 4.811 4.527 0.000 0.000 0.298 171 F C 1.768 177.637 175.800 0.115 0.000 1.161 171 F CA 0.665 58.707 58.000 0.069 0.000 1.353 171 F CB 0.164 39.227 39.000 0.105 0.000 0.951 171 F HN 0.202 nan 8.300 nan 0.000 0.508 172 S N 0.439 116.227 115.700 0.146 0.000 2.369 172 S HA -0.236 4.235 4.470 0.001 0.000 0.225 172 S C 2.273 176.925 174.600 0.087 0.000 1.043 172 S CA 1.594 59.855 58.200 0.102 0.000 1.074 172 S CB -0.402 62.825 63.200 0.045 0.000 0.962 172 S HN 0.440 nan 8.310 nan 0.000 0.433 173 L N -0.288 120.966 121.223 0.052 0.000 2.042 173 L HA -0.173 4.168 4.340 0.001 0.000 0.210 173 L C 2.383 179.287 176.870 0.056 0.000 1.076 173 L CA 1.784 56.640 54.840 0.028 0.000 0.749 173 L CB -0.621 41.435 42.059 -0.006 0.000 0.893 173 L HN 0.362 nan 8.230 nan 0.000 0.432 174 Y N 1.132 121.439 120.300 0.011 0.000 2.128 174 Y HA -0.343 4.207 4.550 0.001 0.000 0.284 174 Y C 2.482 178.468 175.900 0.143 0.000 1.154 174 Y CA 2.231 60.389 58.100 0.095 0.000 1.149 174 Y CB -0.357 38.267 38.460 0.273 0.000 0.976 174 Y HN 0.220 nan 8.280 nan 0.000 0.505 175 N N -0.328 118.449 118.700 0.130 0.000 2.188 175 N HA -0.170 4.571 4.740 0.001 0.000 0.184 175 N C 1.716 177.263 175.510 0.061 0.000 1.018 175 N CA 1.781 54.879 53.050 0.080 0.000 0.858 175 N CB -0.254 38.372 38.487 0.232 0.000 0.989 175 N HN 0.463 nan 8.380 nan 0.000 0.426 176 M N -0.765 118.847 119.600 0.019 0.000 2.117 176 M HA -0.023 4.458 4.480 0.001 0.000 0.262 176 M C 2.198 178.487 176.300 -0.018 0.000 1.065 176 M CA 1.639 56.938 55.300 -0.003 0.000 1.114 176 M CB -0.624 31.964 32.600 -0.020 0.000 1.361 176 M HN 0.269 nan 8.290 nan 0.000 0.408 177 G N 0.766 109.518 108.800 -0.081 0.000 2.459 177 G HA2 -0.214 3.746 3.960 0.001 0.000 0.217 177 G HA3 -0.214 3.746 3.960 0.001 0.000 0.217 177 G C 1.687 176.499 174.900 -0.146 0.000 1.183 177 G CA 0.866 45.898 45.100 -0.113 0.000 0.776 177 G HN 0.244 nan 8.290 nan 0.000 0.552 178 K N 0.114 120.357 120.400 -0.261 0.000 2.097 178 K HA -0.036 4.285 4.320 0.001 0.000 0.205 178 K C 2.093 178.600 176.600 -0.154 0.000 1.050 178 K CA 0.794 56.932 56.287 -0.249 0.000 0.938 178 K CB -0.694 31.576 32.500 -0.382 0.000 0.718 178 K HN 0.448 nan 8.250 nan 0.000 0.442 179 H N 0.490 119.485 119.070 -0.124 0.000 2.352 179 H HA -0.089 4.468 4.556 0.002 0.000 0.299 179 H C 1.925 177.213 175.328 -0.066 0.000 1.097 179 H CA 1.673 57.676 56.048 -0.075 0.000 1.311 179 H CB 0.143 29.872 29.762 -0.055 0.000 1.377 179 H HN 0.213 nan 8.280 nan 0.000 0.504 180 A N 0.973 123.817 122.820 0.041 0.000 1.933 180 A HA -0.135 4.186 4.320 0.001 0.000 0.218 180 A C 2.472 180.039 177.584 -0.028 0.000 1.175 180 A CA 1.072 53.105 52.037 -0.007 0.000 0.628 180 A CB -0.691 18.290 19.000 -0.032 0.000 0.814 180 A HN 0.277 nan 8.150 nan 0.000 0.444 181 L N 0.011 121.206 121.223 -0.046 0.000 2.079 181 L HA -0.134 4.207 4.340 0.001 0.000 0.210 181 L C 2.422 179.261 176.870 -0.050 0.000 1.081 181 L CA 1.798 56.609 54.840 -0.049 0.000 0.752 181 L CB -0.539 41.476 42.059 -0.072 0.000 0.896 181 L HN 0.184 nan 8.230 nan 0.000 0.433 182 V N -0.233 119.638 119.914 -0.071 0.000 2.261 182 V HA -0.225 3.896 4.120 0.001 0.000 0.246 182 V C 2.635 178.709 176.094 -0.032 0.000 1.047 182 V CA 1.787 64.046 62.300 -0.067 0.000 1.015 182 V CB -1.700 30.057 31.823 -0.111 0.000 0.642 182 V HN 0.603 nan 8.190 nan 0.000 0.446 183 G N 0.143 108.931 108.800 -0.019 0.000 2.529 183 G HA2 -0.327 3.634 3.960 0.001 0.000 0.219 183 G HA3 -0.327 3.634 3.960 0.001 0.000 0.219 183 G C 1.608 176.507 174.900 -0.003 0.000 1.177 183 G CA 1.503 46.598 45.100 -0.007 0.000 0.773 183 G HN 0.453 nan 8.290 nan 0.000 0.573 184 L N 0.904 122.127 121.223 -0.000 0.000 2.017 184 L HA -0.036 4.305 4.340 0.001 0.000 0.208 184 L C 2.957 179.841 176.870 0.022 0.000 1.073 184 L CA 2.835 57.693 54.840 0.031 0.000 0.745 184 L CB -1.108 40.984 42.059 0.056 0.000 0.894 184 L HN 0.233 nan 8.230 nan 0.000 0.432 185 T N -0.406 114.146 114.554 -0.003 0.000 2.624 185 T HA -0.296 4.055 4.350 0.001 0.000 0.268 185 T C 1.811 176.508 174.700 -0.006 0.000 1.041 185 T CA 2.204 64.296 62.100 -0.014 0.000 1.159 185 T CB -0.344 68.507 68.868 -0.029 0.000 0.863 185 T HN 0.531 nan 8.240 nan 0.000 0.434 186 Q N 0.383 120.180 119.800 -0.004 0.000 2.079 186 Q HA -0.013 4.327 4.340 0.001 0.000 0.200 186 Q C 2.825 178.832 176.000 0.011 0.000 0.974 186 Q CA 1.264 57.067 55.803 0.000 0.000 0.840 186 Q CB -0.200 28.537 28.738 -0.002 0.000 0.898 186 Q HN 0.362 nan 8.270 nan 0.000 0.430 187 S N 0.681 116.393 115.700 0.020 0.000 2.356 187 S HA -0.166 4.305 4.470 0.001 0.000 0.223 187 S C 2.045 176.675 174.600 0.049 0.000 1.032 187 S CA 1.163 59.384 58.200 0.035 0.000 1.005 187 S CB -0.268 62.956 63.200 0.040 0.000 0.867 187 S HN 0.507 nan 8.310 nan 0.000 0.449 188 A N 1.257 124.107 122.820 0.052 0.000 1.930 188 A HA 0.201 4.522 4.320 0.001 0.000 0.217 188 A C 2.312 179.921 177.584 0.041 0.000 1.175 188 A CA 1.572 53.641 52.037 0.053 0.000 0.627 188 A CB -0.990 18.035 19.000 0.041 0.000 0.815 188 A HN 0.505 nan 8.150 nan 0.000 0.443 189 A N -0.175 122.657 122.820 0.020 0.000 1.883 189 A HA -0.107 4.214 4.320 0.001 0.000 0.217 189 A C 2.172 179.768 177.584 0.020 0.000 1.186 189 A CA 1.820 53.863 52.037 0.010 0.000 0.624 189 A CB -0.672 18.322 19.000 -0.010 0.000 0.822 189 A HN 0.740 nan 8.150 nan 0.000 0.444 190 L N -0.416 120.821 121.223 0.022 0.000 2.027 190 L HA -0.108 4.233 4.340 0.001 0.000 0.206 190 L C 2.302 179.200 176.870 0.047 0.000 1.074 190 L CA 2.657 57.511 54.840 0.023 0.000 0.745 190 L CB -0.416 41.656 42.059 0.020 0.000 0.898 190 L HN 0.567 nan 8.230 nan 0.000 0.433 191 E N -0.911 119.332 120.200 0.073 0.000 2.216 191 E HA -0.105 4.245 4.350 0.001 0.000 0.192 191 E C 1.934 178.655 176.600 0.202 0.000 0.988 191 E CA 0.690 57.160 56.400 0.116 0.000 0.834 191 E CB 0.024 29.790 29.700 0.111 0.000 0.772 191 E HN 0.588 nan 8.360 nan 0.000 0.479 192 L N -0.338 120.994 121.223 0.182 0.000 2.585 192 L HA 0.255 4.596 4.340 0.001 0.000 0.226 192 L C 2.293 179.310 176.870 0.245 0.000 1.113 192 L CA 0.239 55.251 54.840 0.288 0.000 0.876 192 L CB 0.050 42.208 42.059 0.165 0.000 1.072 192 L HN 0.098 nan 8.230 nan 0.000 0.468 193 A N 1.561 124.452 122.820 0.117 0.000 1.917 193 A HA -0.150 4.171 4.320 0.001 0.000 0.219 193 A C -0.002 177.593 177.584 0.017 0.000 1.182 193 A CA 1.744 53.809 52.037 0.048 0.000 0.633 193 A CB -1.707 17.291 19.000 -0.003 0.000 0.819 193 A HN 0.274 nan 8.150 nan 0.000 0.448 194 P HA -0.146 nan 4.420 nan 0.000 0.220 194 P C 0.394 177.525 177.300 -0.281 0.000 1.144 194 P CA 1.115 64.088 63.100 -0.211 0.000 0.800 194 P CB -0.162 31.314 31.700 -0.374 0.000 0.772 195 Y N -2.430 117.881 120.300 0.017 0.000 2.457 195 Y HA 0.358 4.908 4.550 0.001 0.000 0.263 195 Y C 1.887 177.804 175.900 0.029 0.000 1.164 195 Y CA 0.403 58.516 58.100 0.022 0.000 1.274 195 Y CB -0.343 38.134 38.460 0.028 0.000 1.097 195 Y HN -0.048 nan 8.280 nan 0.000 0.523 196 G N 1.071 109.955 108.800 0.140 0.000 2.143 196 G HA2 -0.304 3.657 3.960 0.001 0.000 0.249 196 G HA3 -0.304 3.657 3.960 0.001 0.000 0.249 196 G C -0.037 174.935 174.900 0.121 0.000 0.981 196 G CA 0.043 45.202 45.100 0.099 0.000 0.665 196 G HN 0.321 nan 8.290 nan 0.000 0.528 197 I N 1.194 121.863 120.570 0.165 0.000 2.312 197 I HA 0.372 4.543 4.170 0.001 0.000 0.291 197 I C 1.007 177.180 176.117 0.095 0.000 1.031 197 I CA -0.617 60.785 61.300 0.171 0.000 1.293 197 I CB 0.791 38.939 38.000 0.247 0.000 1.403 197 I HN 0.026 nan 8.210 nan 0.000 0.484 198 R N 4.973 125.504 120.500 0.051 0.000 2.410 198 R HA 0.666 5.007 4.340 0.001 0.000 0.288 198 R C -1.050 175.235 176.300 -0.026 0.000 1.051 198 R CA -0.681 55.419 56.100 -0.000 0.000 1.021 198 R CB 1.683 31.969 30.300 -0.023 0.000 1.032 198 R HN 0.355 nan 8.270 nan 0.000 0.481 199 V N 3.447 123.340 119.914 -0.035 0.000 2.482 199 V HA 0.382 4.503 4.120 0.001 0.000 0.295 199 V C -0.487 175.579 176.094 -0.047 0.000 1.026 199 V CA -0.875 61.394 62.300 -0.052 0.000 0.856 199 V CB 1.503 33.303 31.823 -0.038 0.000 1.001 199 V HN 0.805 nan 8.190 nan 0.000 0.424 200 N N 2.036 120.703 118.700 -0.056 0.000 2.831 200 N HA 0.776 5.517 4.740 0.001 0.000 0.276 200 N C -0.364 175.122 175.510 -0.041 0.000 1.416 200 N CA -0.365 52.662 53.050 -0.039 0.000 0.799 200 N CB 2.807 41.276 38.487 -0.031 0.000 1.554 200 N HN 0.806 nan 8.380 nan 0.000 0.541 201 G N -0.579 108.205 108.800 -0.026 0.000 2.619 201 G HA2 0.611 4.571 3.960 0.001 0.000 0.296 201 G HA3 0.611 4.571 3.960 0.001 0.000 0.296 201 G C -1.487 173.404 174.900 -0.016 0.000 1.334 201 G CA -0.312 44.770 45.100 -0.031 0.000 0.934 201 G HN 0.248 nan 8.290 nan 0.000 0.476 202 V N 0.212 120.113 119.914 -0.023 0.000 2.588 202 V HA 0.727 4.848 4.120 0.001 0.000 0.304 202 V C 0.042 176.118 176.094 -0.030 0.000 1.042 202 V CA -0.708 61.583 62.300 -0.015 0.000 0.877 202 V CB 1.659 33.476 31.823 -0.010 0.000 0.996 202 V HN 1.206 nan 8.190 nan 0.000 0.425 203 A N 6.975 129.777 122.820 -0.030 0.000 2.399 203 A HA 0.829 5.149 4.320 0.001 0.000 0.327 203 A C -2.802 174.758 177.584 -0.042 0.000 1.367 203 A CA -1.654 50.358 52.037 -0.042 0.000 0.842 203 A CB 0.650 19.624 19.000 -0.044 0.000 1.142 203 A HN 0.586 nan 8.150 nan 0.000 0.495 204 P HA 0.258 nan 4.420 nan 0.000 0.271 204 P C 0.981 178.240 177.300 -0.069 0.000 1.218 204 P CA 0.254 63.318 63.100 -0.061 0.000 0.780 204 P CB 1.361 33.012 31.700 -0.081 0.000 0.901 205 G N 1.291 110.057 108.800 -0.057 0.000 2.558 205 G HA2 0.118 4.078 3.960 0.001 0.000 0.218 205 G HA3 0.118 4.078 3.960 0.001 0.000 0.218 205 G C -0.427 174.405 174.900 -0.112 0.000 1.567 205 G CA 0.132 45.201 45.100 -0.052 0.000 0.950 205 G HN 0.439 nan 8.290 nan 0.000 0.517 206 V N 0.961 120.830 119.914 -0.074 0.000 2.370 206 V HA 0.586 4.707 4.120 0.001 0.000 0.283 206 V C 0.193 176.235 176.094 -0.086 0.000 1.023 206 V CA -0.169 62.061 62.300 -0.117 0.000 0.857 206 V CB 1.048 32.856 31.823 -0.025 0.000 0.985 206 V HN 0.561 nan 8.190 nan 0.000 0.443 207 S N 4.627 120.255 115.700 -0.120 0.000 3.379 207 S HA 0.584 5.055 4.470 0.001 0.000 0.273 207 S C -0.184 174.364 174.600 -0.088 0.000 1.027 207 S CA -0.753 57.396 58.200 -0.084 0.000 1.098 207 S CB 0.674 63.825 63.200 -0.082 0.000 1.317 207 S HN 0.518 nan 8.310 nan 0.000 0.715 208 L N 2.555 123.735 121.223 -0.071 0.000 2.737 208 L HA 0.029 4.370 4.340 0.001 0.000 0.275 208 L C -0.388 176.433 176.870 -0.083 0.000 1.179 208 L CA 0.057 54.861 54.840 -0.059 0.000 0.970 208 L CB -0.648 41.385 42.059 -0.043 0.000 1.268 208 L HN 0.467 nan 8.230 nan 0.000 0.485 209 L N 6.205 127.387 121.223 -0.069 0.000 2.452 209 L HA 0.231 4.572 4.340 0.001 0.000 0.267 209 L C -1.747 175.093 176.870 -0.051 0.000 1.188 209 L CA -1.745 53.043 54.840 -0.087 0.000 0.821 209 L CB 0.030 42.054 42.059 -0.058 0.000 1.102 209 L HN 0.397 nan 8.230 nan 0.000 0.470 210 P HA -0.044 nan 4.420 nan 0.000 0.262 210 P C 0.915 178.232 177.300 0.029 0.000 1.182 210 P CA -0.102 63.011 63.100 0.023 0.000 0.761 210 P CB 0.557 32.309 31.700 0.088 0.000 0.795 211 V N 3.488 123.420 119.914 0.031 0.000 2.313 211 V HA -0.348 3.773 4.120 0.001 0.000 0.253 211 V C 2.149 178.263 176.094 0.033 0.000 1.070 211 V CA 2.751 65.068 62.300 0.028 0.000 1.057 211 V CB -1.429 30.410 31.823 0.027 0.000 0.653 211 V HN 0.718 nan 8.190 nan 0.000 0.450 212 A N -1.458 121.389 122.820 0.044 0.000 2.123 212 A HA 0.155 4.476 4.320 0.001 0.000 0.214 212 A C 1.374 178.988 177.584 0.050 0.000 1.152 212 A CA 0.178 52.241 52.037 0.044 0.000 0.728 212 A CB -0.260 18.769 19.000 0.047 0.000 0.814 212 A HN 0.525 nan 8.150 nan 0.000 0.464 213 M N 1.155 120.788 119.600 0.056 0.000 2.238 213 M HA 0.348 4.829 4.480 0.001 0.000 0.350 213 M C 0.679 177.014 176.300 0.058 0.000 1.321 213 M CA 0.025 55.363 55.300 0.064 0.000 1.097 213 M CB 0.479 33.113 32.600 0.057 0.000 1.713 213 M HN 0.283 nan 8.290 nan 0.000 0.455 214 G N 3.061 111.901 108.800 0.066 0.000 2.606 214 G HA2 0.094 4.055 3.960 0.001 0.000 0.252 214 G HA3 0.094 4.055 3.960 0.001 0.000 0.252 214 G C 0.421 175.359 174.900 0.062 0.000 1.206 214 G CA -0.506 44.628 45.100 0.057 0.000 0.861 214 G HN 0.864 nan 8.290 nan 0.000 0.561 215 E N 0.407 120.636 120.200 0.049 0.000 2.150 215 E HA -0.106 4.245 4.350 0.001 0.000 0.193 215 E C 2.367 179.001 176.600 0.056 0.000 0.985 215 E CA 0.910 57.339 56.400 0.048 0.000 0.814 215 E CB 0.063 29.783 29.700 0.034 0.000 0.752 215 E HN 0.654 nan 8.360 nan 0.000 0.466 216 E N 1.040 121.271 120.200 0.053 0.000 2.051 216 E HA -0.173 4.177 4.350 0.001 0.000 0.192 216 E C 1.991 178.635 176.600 0.072 0.000 0.991 216 E CA 0.817 57.247 56.400 0.050 0.000 0.799 216 E CB -0.323 29.400 29.700 0.039 0.000 0.748 216 E HN 0.464 nan 8.360 nan 0.000 0.449 217 E N 1.284 121.547 120.200 0.105 0.000 2.085 217 E HA -0.154 4.196 4.350 0.001 0.000 0.194 217 E C 2.133 178.895 176.600 0.269 0.000 0.994 217 E CA 0.971 57.482 56.400 0.185 0.000 0.801 217 E CB -0.101 29.725 29.700 0.209 0.000 0.743 217 E HN 0.189 nan 8.360 nan 0.000 0.453 218 K N 0.604 121.113 120.400 0.182 0.000 2.063 218 K HA -0.162 4.159 4.320 0.001 0.000 0.208 218 K C 1.668 178.367 176.600 0.165 0.000 1.048 218 K CA 1.374 57.761 56.287 0.165 0.000 0.928 218 K CB -0.004 32.549 32.500 0.088 0.000 0.713 218 K HN 0.076 nan 8.250 nan 0.000 0.442 219 D N 0.358 120.823 120.400 0.109 0.000 2.234 219 D HA -0.098 4.543 4.640 0.001 0.000 0.205 219 D C 1.702 178.035 176.300 0.055 0.000 0.962 219 D CA 0.809 54.851 54.000 0.071 0.000 0.855 219 D CB 0.127 40.952 40.800 0.042 0.000 0.951 219 D HN 0.148 nan 8.370 nan 0.000 0.500 220 K N -0.300 120.130 120.400 0.049 0.000 2.025 220 K HA -0.140 4.181 4.320 0.001 0.000 0.207 220 K C 2.014 178.549 176.600 -0.109 0.000 1.049 220 K CA 0.915 57.167 56.287 -0.057 0.000 0.933 220 K CB -0.084 32.351 32.500 -0.108 0.000 0.714 220 K HN 0.102 nan 8.250 nan 0.000 0.438 221 W N 1.256 122.552 121.300 -0.007 0.000 2.381 221 W HA -0.049 4.611 4.660 0.000 0.000 0.301 221 W C 2.370 178.878 176.519 -0.018 0.000 1.205 221 W CA 0.961 58.297 57.345 -0.014 0.000 1.285 221 W CB -0.088 29.362 29.460 -0.017 0.000 1.133 221 W HN 0.071 nan 8.180 nan 0.000 0.521 222 R N 0.172 120.793 120.500 0.201 0.000 2.083 222 R HA -0.145 4.196 4.340 0.001 0.000 0.237 222 R C 2.079 178.410 176.300 0.052 0.000 1.137 222 R CA 1.537 57.700 56.100 0.106 0.000 0.951 222 R CB -0.619 29.726 30.300 0.076 0.000 0.851 222 R HN 0.196 nan 8.270 nan 0.000 0.434 223 R N 0.794 121.307 120.500 0.021 0.000 2.200 223 R HA -0.114 4.227 4.340 0.001 0.000 0.234 223 R C 1.856 178.137 176.300 -0.033 0.000 1.127 223 R CA 1.140 57.232 56.100 -0.013 0.000 0.989 223 R CB -0.024 30.256 30.300 -0.032 0.000 0.869 223 R HN 0.253 nan 8.270 nan 0.000 0.459 224 K N 0.093 120.472 120.400 -0.037 0.000 2.305 224 K HA 0.054 4.375 4.320 0.001 0.000 0.199 224 K C 0.293 176.884 176.600 -0.015 0.000 1.047 224 K CA 0.347 56.600 56.287 -0.057 0.000 0.976 224 K CB 0.461 32.897 32.500 -0.107 0.000 0.765 224 K HN -0.071 nan 8.250 nan 0.000 0.474 225 V N 3.438 123.363 119.914 0.019 0.000 2.427 225 V HA 0.035 4.155 4.120 0.001 0.000 0.268 225 V C -1.687 174.407 176.094 0.000 0.000 1.046 225 V CA -1.167 61.147 62.300 0.023 0.000 0.970 225 V CB 1.015 32.861 31.823 0.039 0.000 1.001 225 V HN 0.013 nan 8.190 nan 0.000 0.476 226 P HA -0.124 nan 4.420 nan 0.000 0.215 226 P C 0.626 177.921 177.300 -0.010 0.000 1.157 226 P CA 0.709 63.800 63.100 -0.016 0.000 0.868 226 P CB 0.176 31.864 31.700 -0.018 0.000 0.788 227 L N -0.309 120.911 121.223 -0.005 0.000 2.375 227 L HA 0.430 4.770 4.340 0.001 0.000 0.276 227 L C 1.059 177.928 176.870 -0.003 0.000 1.162 227 L CA 0.436 55.273 54.840 -0.006 0.000 0.991 227 L CB -1.249 40.806 42.059 -0.007 0.000 1.315 227 L HN 0.296 nan 8.230 nan 0.000 0.431 228 G N 2.714 111.512 108.800 -0.003 0.000 2.175 228 G HA2 -0.321 3.639 3.960 0.001 0.000 0.244 228 G HA3 -0.321 3.639 3.960 0.001 0.000 0.244 228 G C 0.656 175.558 174.900 0.002 0.000 0.982 228 G CA -0.007 45.092 45.100 -0.001 0.000 0.641 228 G HN 0.579 nan 8.290 nan 0.000 0.527 229 R N -1.189 119.313 120.500 0.004 0.000 3.416 229 R HA -0.193 4.147 4.340 0.001 0.000 0.263 229 R C 0.754 177.065 176.300 0.018 0.000 1.053 229 R CA 2.046 58.151 56.100 0.008 0.000 0.705 229 R CB -1.693 28.608 30.300 0.002 0.000 1.124 229 R HN 1.302 nan 8.270 nan 0.000 0.444 230 R N -0.977 119.535 120.500 0.021 0.000 2.710 230 R HA 0.381 4.722 4.340 0.001 0.000 0.270 230 R C -0.604 175.711 176.300 0.025 0.000 1.021 230 R CA -1.184 54.930 56.100 0.023 0.000 0.889 230 R CB 1.206 31.514 30.300 0.013 0.000 1.243 230 R HN 0.077 nan 8.270 nan 0.000 0.464 231 E N 1.942 122.156 120.200 0.023 0.000 2.392 231 E HA 0.294 4.645 4.350 0.001 0.000 0.256 231 E C -0.508 176.089 176.600 -0.005 0.000 1.145 231 E CA -0.375 56.030 56.400 0.008 0.000 0.929 231 E CB 0.826 30.523 29.700 -0.005 0.000 0.998 231 E HN 0.641 nan 8.360 nan 0.000 0.442 232 A N 1.965 124.775 122.820 -0.017 0.000 2.440 232 A HA 0.255 4.576 4.320 0.001 0.000 0.251 232 A C 0.535 178.107 177.584 -0.021 0.000 1.089 232 A CA 0.036 52.061 52.037 -0.019 0.000 0.779 232 A CB 0.003 18.987 19.000 -0.026 0.000 1.022 232 A HN 0.725 nan 8.150 nan 0.000 0.492 233 S N 1.812 117.502 115.700 -0.016 0.000 2.576 233 S HA 0.356 4.826 4.470 0.001 0.000 0.272 233 S C 1.318 175.907 174.600 -0.018 0.000 1.352 233 S CA -0.080 58.111 58.200 -0.015 0.000 1.021 233 S CB 0.919 64.113 63.200 -0.009 0.000 0.887 233 S HN 1.672 nan 8.310 nan 0.000 0.542 234 A N 1.550 124.360 122.820 -0.017 0.000 1.978 234 A HA -0.084 4.237 4.320 0.001 0.000 0.220 234 A C 1.971 179.549 177.584 -0.011 0.000 1.170 234 A CA 1.828 53.855 52.037 -0.017 0.000 0.636 234 A CB -1.049 17.942 19.000 -0.014 0.000 0.810 234 A HN 0.912 nan 8.150 nan 0.000 0.448 235 E N -0.157 120.039 120.200 -0.007 0.000 2.150 235 E HA -0.149 4.201 4.350 0.001 0.000 0.193 235 E C 2.139 178.738 176.600 -0.002 0.000 0.985 235 E CA 1.330 57.729 56.400 -0.001 0.000 0.814 235 E CB -0.267 29.434 29.700 0.002 0.000 0.752 235 E HN 0.761 nan 8.360 nan 0.000 0.466 236 Q N -0.188 119.608 119.800 -0.007 0.000 2.119 236 Q HA -0.092 4.249 4.340 0.001 0.000 0.201 236 Q C 1.873 177.867 176.000 -0.009 0.000 0.972 236 Q CA 0.763 56.561 55.803 -0.009 0.000 0.847 236 Q CB 0.043 28.773 28.738 -0.013 0.000 0.903 236 Q HN 0.275 nan 8.270 nan 0.000 0.433 237 I N 0.584 121.146 120.570 -0.013 0.000 2.202 237 I HA -0.212 3.959 4.170 0.001 0.000 0.242 237 I C 2.360 178.473 176.117 -0.005 0.000 1.091 237 I CA 1.309 62.600 61.300 -0.014 0.000 1.368 237 I CB -1.603 36.382 38.000 -0.025 0.000 1.058 237 I HN 0.115 nan 8.210 nan 0.000 0.410 238 A N 0.734 123.552 122.820 -0.004 0.000 1.908 238 A HA -0.241 4.079 4.320 0.001 0.000 0.218 238 A C 2.003 179.596 177.584 0.015 0.000 1.181 238 A CA 1.991 54.028 52.037 -0.000 0.000 0.627 238 A CB -0.719 18.281 19.000 0.000 0.000 0.818 238 A HN 0.355 nan 8.150 nan 0.000 0.445 239 D N -0.008 120.404 120.400 0.019 0.000 2.172 239 D HA -0.163 4.478 4.640 0.001 0.000 0.196 239 D C 2.139 178.479 176.300 0.066 0.000 0.999 239 D CA 1.700 55.721 54.000 0.035 0.000 0.856 239 D CB -0.304 40.506 40.800 0.016 0.000 0.934 239 D HN 0.472 nan 8.370 nan 0.000 0.453 240 A N 0.148 123.000 122.820 0.052 0.000 1.930 240 A HA -0.056 4.265 4.320 0.001 0.000 0.215 240 A C 2.539 180.194 177.584 0.118 0.000 1.176 240 A CA 0.808 52.899 52.037 0.090 0.000 0.632 240 A CB -0.501 18.526 19.000 0.044 0.000 0.819 240 A HN 0.134 nan 8.150 nan 0.000 0.445 241 V N 0.836 120.779 119.914 0.049 0.000 2.255 241 V HA -0.275 3.846 4.120 0.001 0.000 0.247 241 V C 2.436 178.533 176.094 0.006 0.000 1.051 241 V CA 1.876 64.181 62.300 0.009 0.000 1.018 241 V CB -0.748 31.057 31.823 -0.030 0.000 0.641 241 V HN 0.500 nan 8.190 nan 0.000 0.445 242 I N -0.248 120.338 120.570 0.027 0.000 2.151 242 I HA -0.273 3.898 4.170 0.001 0.000 0.243 242 I C 2.349 178.513 176.117 0.078 0.000 1.080 242 I CA 1.881 63.204 61.300 0.039 0.000 1.339 242 I CB -1.359 36.679 38.000 0.063 0.000 1.039 242 I HN 0.399 nan 8.210 nan 0.000 0.409 243 F N 1.653 121.602 119.950 -0.001 0.000 2.069 243 F HA -0.213 4.314 4.527 0.001 0.000 0.298 243 F C 2.408 178.214 175.800 0.009 0.000 1.113 243 F CA 1.663 59.667 58.000 0.008 0.000 1.214 243 F CB -0.611 38.392 39.000 0.004 0.000 0.978 243 F HN -0.066 nan 8.300 nan 0.000 0.474 244 L N 0.227 121.352 121.223 -0.163 0.000 2.127 244 L HA -0.179 4.162 4.340 0.001 0.000 0.211 244 L C 2.438 179.183 176.870 -0.209 0.000 1.089 244 L CA 1.319 56.011 54.840 -0.248 0.000 0.757 244 L CB -0.732 41.295 42.059 -0.054 0.000 0.899 244 L HN 0.344 nan 8.230 nan 0.000 0.434 245 V N -3.882 115.950 119.914 -0.136 0.000 3.129 245 V HA 0.050 4.171 4.120 0.001 0.000 0.259 245 V C 1.433 177.505 176.094 -0.036 0.000 1.116 245 V CA 0.356 62.609 62.300 -0.079 0.000 1.127 245 V CB -0.489 31.278 31.823 -0.093 0.000 0.742 245 V HN 0.399 nan 8.190 nan 0.000 0.474 246 S N 0.760 116.404 115.700 -0.093 0.000 2.614 246 S HA 0.494 4.965 4.470 0.001 0.000 0.265 246 S C 1.497 176.042 174.600 -0.091 0.000 1.303 246 S CA 0.194 58.361 58.200 -0.056 0.000 1.000 246 S CB 0.947 64.119 63.200 -0.046 0.000 0.935 246 S HN 0.689 nan 8.310 nan 0.000 0.551 247 G N 0.591 109.369 108.800 -0.037 0.000 2.501 247 G HA2 -0.105 3.856 3.960 0.001 0.000 0.220 247 G HA3 -0.105 3.856 3.960 0.001 0.000 0.220 247 G C 1.149 176.025 174.900 -0.040 0.000 1.114 247 G CA 0.642 45.725 45.100 -0.029 0.000 0.757 247 G HN 0.722 nan 8.290 nan 0.000 0.559 248 S N 0.035 115.696 115.700 -0.065 0.000 2.562 248 S HA 0.304 4.775 4.470 0.001 0.000 0.221 248 S C 1.749 176.246 174.600 -0.172 0.000 0.975 248 S CA 0.490 58.675 58.200 -0.025 0.000 0.918 248 S CB 0.280 63.561 63.200 0.135 0.000 0.772 248 S HN 0.531 nan 8.310 nan 0.000 0.531 249 A N 0.510 123.114 122.820 -0.362 0.000 2.637 249 A HA 0.312 4.633 4.320 0.001 0.000 0.293 249 A C 1.449 178.953 177.584 -0.133 0.000 1.216 249 A CA -0.390 51.415 52.037 -0.386 0.000 0.956 249 A CB 0.079 18.631 19.000 -0.747 0.000 1.174 249 A HN 0.188 nan 8.150 nan 0.000 0.525 250 Q N -1.293 118.483 119.800 -0.039 0.000 2.291 250 Q HA -0.127 4.213 4.340 0.001 0.000 0.205 250 Q C 0.707 176.763 176.000 0.093 0.000 0.970 250 Q CA 1.268 57.084 55.803 0.022 0.000 0.876 250 Q CB -0.089 28.674 28.738 0.041 0.000 0.935 250 Q HN 0.863 nan 8.270 nan 0.000 0.455 251 Y N 0.049 120.336 120.300 -0.022 0.000 2.458 251 Y HA 0.244 4.795 4.550 0.001 0.000 0.256 251 Y C 0.294 176.193 175.900 -0.001 0.000 1.159 251 Y CA -0.294 57.803 58.100 -0.004 0.000 1.261 251 Y CB 0.573 39.037 38.460 0.007 0.000 1.119 251 Y HN -0.114 nan 8.280 nan 0.000 0.524 252 I N 1.101 121.683 120.570 0.020 0.000 2.297 252 I HA 0.226 4.397 4.170 0.001 0.000 0.291 252 I C 0.101 176.181 176.117 -0.061 0.000 1.033 252 I CA -0.065 61.228 61.300 -0.011 0.000 1.253 252 I CB 1.037 39.044 38.000 0.013 0.000 1.396 252 I HN -0.060 nan 8.210 nan 0.000 0.476 253 T N 3.548 118.055 114.554 -0.079 0.000 2.916 253 T HA 0.558 4.909 4.350 0.001 0.000 0.305 253 T C 0.485 175.157 174.700 -0.047 0.000 1.119 253 T CA 0.344 62.406 62.100 -0.064 0.000 1.008 253 T CB 1.556 70.379 68.868 -0.075 0.000 1.129 253 T HN 0.922 nan 8.240 nan 0.000 0.480 254 G N 2.325 111.106 108.800 -0.031 0.000 2.159 254 G HA2 -0.210 3.751 3.960 0.001 0.000 0.256 254 G HA3 -0.210 3.751 3.960 0.001 0.000 0.256 254 G C 0.125 175.018 174.900 -0.012 0.000 0.977 254 G CA 0.398 45.486 45.100 -0.021 0.000 0.652 254 G HN 0.997 nan 8.290 nan 0.000 0.531 255 S N -0.145 115.553 115.700 -0.005 0.000 2.508 255 S HA 0.735 5.206 4.470 0.001 0.000 0.284 255 S C 0.109 174.714 174.600 0.008 0.000 1.192 255 S CA -0.408 57.798 58.200 0.011 0.000 1.070 255 S CB 1.693 64.915 63.200 0.037 0.000 1.004 255 S HN 0.378 nan 8.310 nan 0.000 0.493 256 I N 3.113 123.685 120.570 0.004 0.000 2.382 256 I HA 0.389 4.560 4.170 0.001 0.000 0.286 256 I C -0.690 175.431 176.117 0.006 0.000 1.002 256 I CA -0.359 60.939 61.300 -0.004 0.000 1.135 256 I CB 1.108 39.093 38.000 -0.025 0.000 1.288 256 I HN 0.461 nan 8.210 nan 0.000 0.448 257 I N 6.792 127.372 120.570 0.016 0.000 2.304 257 I HA 0.232 4.403 4.170 0.001 0.000 0.291 257 I C 0.272 176.388 176.117 -0.001 0.000 1.018 257 I CA -0.644 60.667 61.300 0.019 0.000 1.260 257 I CB 0.653 38.681 38.000 0.046 0.000 1.390 257 I HN 0.453 nan 8.210 nan 0.000 0.475 258 K N 5.091 125.486 120.400 -0.008 0.000 2.350 258 K HA 0.294 4.615 4.320 0.001 0.000 0.279 258 K C -0.574 176.016 176.600 -0.016 0.000 1.027 258 K CA -0.147 56.131 56.287 -0.015 0.000 0.969 258 K CB 1.203 33.696 32.500 -0.012 0.000 0.954 258 K HN 0.356 nan 8.250 nan 0.000 0.474 259 V N 4.252 124.154 119.914 -0.020 0.000 2.320 259 V HA 0.041 4.161 4.120 0.001 0.000 0.257 259 V C -0.248 175.833 176.094 -0.021 0.000 0.996 259 V CA -0.438 61.849 62.300 -0.022 0.000 0.928 259 V CB 0.416 32.226 31.823 -0.021 0.000 1.169 259 V HN 0.901 nan 8.190 nan 0.000 0.475 260 D N 1.293 121.684 120.400 -0.015 0.000 2.539 260 D HA 0.143 4.784 4.640 0.001 0.000 0.232 260 D C 1.371 177.672 176.300 0.001 0.000 1.256 260 D CA 0.427 54.422 54.000 -0.007 0.000 0.810 260 D CB 0.746 41.545 40.800 -0.002 0.000 1.090 260 D HN 0.585 nan 8.370 nan 0.000 0.519 261 G N 0.647 109.445 108.800 -0.004 0.000 2.233 261 G HA2 -0.118 3.843 3.960 0.001 0.000 0.270 261 G HA3 -0.118 3.843 3.960 0.001 0.000 0.270 261 G C 1.279 176.179 174.900 -0.000 0.000 1.011 261 G CA 0.853 45.952 45.100 -0.003 0.000 0.762 261 G HN 1.444 nan 8.290 nan 0.000 0.511 262 G N -1.732 107.068 108.800 -0.000 0.000 2.176 262 G HA2 -0.184 3.776 3.960 0.001 0.000 0.253 262 G HA3 -0.184 3.776 3.960 0.001 0.000 0.253 262 G C 1.216 176.120 174.900 0.006 0.000 0.979 262 G CA 1.138 46.238 45.100 0.000 0.000 0.641 262 G HN 1.648 nan 8.290 nan 0.000 0.530 263 L N 2.199 123.434 121.223 0.019 0.000 2.043 263 L HA -0.028 4.313 4.340 0.001 0.000 0.212 263 L C 2.926 179.820 176.870 0.039 0.000 1.075 263 L CA 3.461 58.324 54.840 0.038 0.000 0.752 263 L CB -0.608 41.497 42.059 0.078 0.000 0.891 263 L HN 0.849 nan 8.230 nan 0.000 0.432 264 S N -1.276 114.447 115.700 0.038 0.000 2.469 264 S HA -0.126 4.344 4.470 0.001 0.000 0.238 264 S C 1.783 176.401 174.600 0.030 0.000 0.998 264 S CA 1.227 59.451 58.200 0.039 0.000 0.957 264 S CB -0.863 62.355 63.200 0.030 0.000 0.764 264 S HN 0.559 nan 8.310 nan 0.000 0.514 265 L N 1.256 122.489 121.223 0.017 0.000 2.558 265 L HA 0.253 4.594 4.340 0.001 0.000 0.225 265 L C 0.024 176.895 176.870 0.001 0.000 1.128 265 L CA -0.158 54.690 54.840 0.014 0.000 0.868 265 L CB -0.109 41.955 42.059 0.007 0.000 1.006 265 L HN 0.173 nan 8.230 nan 0.000 0.454 266 V N 0.783 120.683 119.914 -0.023 0.000 2.408 266 V HA 0.048 4.168 4.120 0.001 0.000 0.267 266 V C 0.269 176.321 176.094 -0.071 0.000 1.047 266 V CA -0.847 61.394 62.300 -0.098 0.000 0.937 266 V CB 0.054 31.809 31.823 -0.113 0.000 0.999 266 V HN 0.381 nan 8.190 nan 0.000 0.472 267 H N 3.679 122.749 119.070 -0.001 0.000 2.822 267 H HA 0.561 5.118 4.556 0.002 0.000 0.373 267 H C 0.558 175.878 175.328 -0.012 0.000 1.223 267 H CA 0.132 56.179 56.048 -0.002 0.000 1.436 267 H CB 0.259 30.020 29.762 -0.001 0.000 1.439 267 H HN 0.777 nan 8.280 nan 0.000 0.618 268 A N 0.000 122.949 122.820 0.216 0.000 2.254 268 A HA 0.000 4.321 4.320 0.001 0.000 0.244 268 A CA 0.000 52.114 52.037 0.129 0.000 0.836 268 A CB 0.000 19.052 19.000 0.087 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486