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 3bmc_1_C DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE XNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.540 176.600 -0.100 0.000 1.382 2 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 2 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 3 A N 3.018 125.763 122.820 -0.125 0.000 2.388 3 A HA 0.602 4.921 4.320 -0.001 0.000 0.257 3 A C -2.110 175.341 177.584 -0.222 0.000 1.095 3 A CA -0.875 51.042 52.037 -0.200 0.000 0.791 3 A CB -0.103 18.766 19.000 -0.217 0.000 1.029 3 A HN 0.203 nan 8.150 nan 0.000 0.489 4 P HA 0.424 nan 4.420 nan 0.000 0.274 4 P C -0.595 176.609 177.300 -0.160 0.000 1.256 4 P CA -0.051 62.897 63.100 -0.253 0.000 0.795 4 P CB 1.037 32.489 31.700 -0.412 0.000 1.038 5 A N 0.146 122.970 122.820 0.008 0.000 2.414 5 A HA 0.739 5.058 4.320 -0.001 0.000 0.306 5 A C -1.061 176.616 177.584 0.155 0.000 1.054 5 A CA -0.628 51.413 52.037 0.006 0.000 0.724 5 A CB 1.500 20.470 19.000 -0.051 0.000 1.267 5 A HN 0.592 nan 8.150 nan 0.000 0.418 6 A N 1.224 124.119 122.820 0.125 0.000 2.386 6 A HA 0.710 5.029 4.320 -0.001 0.000 0.311 6 A C -0.982 176.665 177.584 0.105 0.000 1.068 6 A CA -0.477 51.610 52.037 0.083 0.000 0.743 6 A CB 1.419 20.364 19.000 -0.092 0.000 1.258 6 A HN 1.199 nan 8.150 nan 0.000 0.429 7 V N 2.409 122.389 119.914 0.111 0.000 2.394 7 V HA 0.437 4.557 4.120 -0.001 0.000 0.282 7 V C -0.392 175.737 176.094 0.058 0.000 1.031 7 V CA -0.316 62.052 62.300 0.113 0.000 0.881 7 V CB 1.383 33.283 31.823 0.129 0.000 0.982 7 V HN 0.626 nan 8.190 nan 0.000 0.451 8 V N 4.446 124.407 119.914 0.078 0.000 2.378 8 V HA 0.405 4.524 4.120 -0.001 0.000 0.288 8 V C 0.425 176.595 176.094 0.126 0.000 1.016 8 V CA -0.601 61.736 62.300 0.061 0.000 0.840 8 V CB 1.924 33.774 31.823 0.045 0.000 0.994 8 V HN 0.993 nan 8.190 nan 0.000 0.431 9 T N 0.901 115.517 114.554 0.104 0.000 2.910 9 T HA 0.523 4.873 4.350 -0.001 0.000 0.293 9 T C 0.980 175.850 174.700 0.284 0.000 1.015 9 T CA 0.348 62.574 62.100 0.209 0.000 1.094 9 T CB 1.311 70.173 68.868 -0.010 0.000 0.968 9 T HN 1.952 nan 8.240 nan 0.000 0.521 10 G N 1.207 110.294 108.800 0.477 0.000 2.371 10 G HA2 0.017 3.977 3.960 -0.001 0.000 0.299 10 G HA3 0.017 3.977 3.960 -0.001 0.000 0.299 10 G C 0.612 175.593 174.900 0.135 0.000 1.014 10 G CA -0.022 45.212 45.100 0.223 0.000 1.097 10 G HN 1.556 nan 8.290 nan 0.000 0.512 11 A N -0.785 122.113 122.820 0.130 0.000 2.348 11 A HA 0.734 5.054 4.320 -0.001 0.000 0.224 11 A C 2.307 179.920 177.584 0.049 0.000 1.227 11 A CA 1.220 53.307 52.037 0.084 0.000 0.885 11 A CB -0.020 19.038 19.000 0.096 0.000 0.933 11 A HN 1.749 nan 8.150 nan 0.000 0.506 12 A N 0.135 122.983 122.820 0.047 0.000 1.930 12 A HA 0.092 4.411 4.320 -0.001 0.000 0.217 12 A C 1.196 178.779 177.584 -0.002 0.000 1.175 12 A CA 1.022 53.062 52.037 0.005 0.000 0.627 12 A CB 0.034 19.033 19.000 -0.002 0.000 0.815 12 A HN 0.423 nan 8.150 nan 0.000 0.443 13 K N -2.282 118.125 120.400 0.013 0.000 2.433 13 K HA 0.580 4.900 4.320 -0.001 0.000 0.252 13 K C 0.014 176.615 176.600 0.003 0.000 1.015 13 K CA -1.014 55.276 56.287 0.005 0.000 0.860 13 K CB 1.845 34.351 32.500 0.009 0.000 1.359 13 K HN 0.254 nan 8.250 nan 0.000 0.452 14 R N -0.178 120.318 120.500 -0.006 0.000 3.772 14 R HA -0.290 4.049 4.340 -0.001 0.000 0.480 14 R C 1.452 177.743 176.300 -0.015 0.000 0.241 14 R CA 1.577 57.668 56.100 -0.015 0.000 1.508 14 R CB -1.440 28.847 30.300 -0.022 0.000 0.956 14 R HN 0.754 nan 8.270 nan 0.000 0.583 15 I N 1.095 121.652 120.570 -0.022 0.000 2.546 15 I HA -0.060 4.110 4.170 -0.001 0.000 0.255 15 I C 1.862 177.974 176.117 -0.009 0.000 1.163 15 I CA 2.330 63.617 61.300 -0.021 0.000 1.457 15 I CB -1.155 36.823 38.000 -0.036 0.000 1.092 15 I HN 0.690 nan 8.210 nan 0.000 0.434 16 G N 1.387 110.189 108.800 0.004 0.000 2.418 16 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.217 16 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.217 16 G C 1.850 176.759 174.900 0.016 0.000 1.158 16 G CA 0.863 45.975 45.100 0.020 0.000 0.771 16 G HN 0.436 nan 8.290 nan 0.000 0.545 17 R N 0.558 121.064 120.500 0.010 0.000 2.081 17 R HA 0.056 4.395 4.340 -0.001 0.000 0.235 17 R C 2.796 179.095 176.300 -0.002 0.000 1.131 17 R CA 1.593 57.694 56.100 0.002 0.000 0.960 17 R CB -0.410 29.886 30.300 -0.006 0.000 0.856 17 R HN 0.271 nan 8.270 nan 0.000 0.436 18 A N 0.911 123.729 122.820 -0.004 0.000 1.930 18 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 18 A C 2.144 179.727 177.584 -0.003 0.000 1.175 18 A CA 1.250 53.285 52.037 -0.004 0.000 0.627 18 A CB -0.433 18.562 19.000 -0.008 0.000 0.815 18 A HN 0.372 nan 8.150 nan 0.000 0.443 19 I N -0.134 120.431 120.570 -0.008 0.000 2.163 19 I HA -0.305 3.865 4.170 -0.001 0.000 0.243 19 I C 2.993 179.100 176.117 -0.017 0.000 1.085 19 I CA 1.184 62.473 61.300 -0.019 0.000 1.347 19 I CB -0.398 37.586 38.000 -0.027 0.000 1.044 19 I HN 0.353 nan 8.210 nan 0.000 0.408 20 A N 0.405 123.224 122.820 -0.002 0.000 1.877 20 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 20 A C 2.459 180.063 177.584 0.033 0.000 1.186 20 A CA 1.794 53.838 52.037 0.012 0.000 0.620 20 A CB -1.006 18.005 19.000 0.019 0.000 0.822 20 A HN 0.233 nan 8.150 nan 0.000 0.443 21 V N 0.075 120.002 119.914 0.021 0.000 2.255 21 V HA -0.288 3.831 4.120 -0.001 0.000 0.247 21 V C 2.569 178.714 176.094 0.084 0.000 1.051 21 V CA 2.501 64.824 62.300 0.038 0.000 1.018 21 V CB -0.618 31.213 31.823 0.014 0.000 0.641 21 V HN 0.648 nan 8.190 nan 0.000 0.445 22 K N -0.544 119.885 120.400 0.049 0.000 2.097 22 K HA -0.122 4.198 4.320 -0.001 0.000 0.206 22 K C 2.136 178.773 176.600 0.062 0.000 1.049 22 K CA 1.266 57.583 56.287 0.050 0.000 0.933 22 K CB -0.191 32.324 32.500 0.025 0.000 0.717 22 K HN 0.357 nan 8.250 nan 0.000 0.442 23 L N 0.054 121.294 121.223 0.029 0.000 2.042 23 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 23 L C 2.721 179.700 176.870 0.182 0.000 1.076 23 L CA 1.461 56.302 54.840 0.002 0.000 0.749 23 L CB -0.628 41.324 42.059 -0.178 0.000 0.893 23 L HN 0.422 nan 8.230 nan 0.000 0.432 24 H N 0.252 119.358 119.070 0.060 0.000 2.319 24 H HA -0.194 4.361 4.556 -0.001 0.000 0.299 24 H C 2.200 177.561 175.328 0.053 0.000 1.092 24 H CA 1.987 58.069 56.048 0.057 0.000 1.302 24 H CB 0.202 29.977 29.762 0.023 0.000 1.373 24 H HN 0.451 nan 8.280 nan 0.000 0.497 25 Q N -0.577 119.299 119.800 0.128 0.000 2.170 25 Q HA -0.094 4.245 4.340 -0.001 0.000 0.203 25 Q C 2.142 178.158 176.000 0.026 0.000 0.976 25 Q CA 1.792 57.631 55.803 0.060 0.000 0.858 25 Q CB 0.118 28.901 28.738 0.074 0.000 0.907 25 Q HN 0.401 nan 8.270 nan 0.000 0.433 26 T N -1.293 113.306 114.554 0.074 0.000 2.951 26 T HA 0.018 4.368 4.350 -0.001 0.000 0.268 26 T C 1.167 175.872 174.700 0.010 0.000 1.073 26 T CA 1.203 63.355 62.100 0.087 0.000 1.134 26 T CB 0.134 69.119 68.868 0.195 0.000 0.884 26 T HN 0.596 nan 8.240 nan 0.000 0.479 27 G N -0.343 108.437 108.800 -0.034 0.000 2.234 27 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.153 27 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.153 27 G C -0.223 174.516 174.900 -0.269 0.000 1.013 27 G CA -0.824 44.162 45.100 -0.190 0.000 0.712 27 G HN 0.422 nan 8.290 nan 0.000 0.491 28 Y N 1.371 121.563 120.300 -0.180 0.000 2.336 28 Y HA 0.610 5.159 4.550 -0.001 0.000 0.331 28 Y C 1.418 177.172 175.900 -0.242 0.000 1.211 28 Y CA -0.149 57.845 58.100 -0.177 0.000 1.346 28 Y CB 0.613 39.012 38.460 -0.101 0.000 1.271 28 Y HN 0.066 nan 8.280 nan 0.000 0.538 29 R N 1.812 122.172 120.500 -0.232 0.000 2.410 29 R HA 0.589 4.929 4.340 -0.001 0.000 0.288 29 R C -1.067 174.981 176.300 -0.420 0.000 1.051 29 R CA -0.831 54.956 56.100 -0.522 0.000 1.021 29 R CB 0.954 30.496 30.300 -1.263 0.000 1.032 29 R HN 0.516 nan 8.270 nan 0.000 0.481 30 V N -0.811 118.997 119.914 -0.177 0.000 2.735 30 V HA 0.543 4.662 4.120 -0.001 0.000 0.310 30 V C -0.358 175.931 176.094 0.325 0.000 1.061 30 V CA -1.026 61.328 62.300 0.090 0.000 0.913 30 V CB 2.104 33.992 31.823 0.107 0.000 1.005 30 V HN 0.394 nan 8.190 nan 0.000 0.428 31 V N 5.141 125.249 119.914 0.323 0.000 2.333 31 V HA 0.432 4.551 4.120 -0.001 0.000 0.274 31 V C 0.128 176.351 176.094 0.215 0.000 1.028 31 V CA -0.216 62.262 62.300 0.296 0.000 0.851 31 V CB 1.102 33.081 31.823 0.261 0.000 1.000 31 V HN 0.781 nan 8.190 nan 0.000 0.456 32 I N 5.903 126.591 120.570 0.195 0.000 2.294 32 I HA 0.203 4.372 4.170 -0.001 0.000 0.295 32 I C 0.656 176.931 176.117 0.263 0.000 1.098 32 I CA -0.001 61.404 61.300 0.175 0.000 1.277 32 I CB 0.006 38.067 38.000 0.102 0.000 1.434 32 I HN 0.654 nan 8.210 nan 0.000 0.498 33 H N 8.236 127.413 119.070 0.178 0.000 2.582 33 H HA 0.318 4.873 4.556 -0.001 0.000 0.345 33 H C -1.379 174.109 175.328 0.266 0.000 1.104 33 H CA -0.153 56.007 56.048 0.186 0.000 1.390 33 H CB 1.098 30.913 29.762 0.089 0.000 1.461 33 H HN 0.596 nan 8.280 nan 0.000 0.551 34 Y N 1.832 121.637 120.300 -0.825 0.000 2.655 34 Y HA 0.270 4.819 4.550 -0.001 0.000 0.336 34 Y C 0.038 175.634 175.900 -0.506 0.000 1.154 34 Y CA -0.907 56.866 58.100 -0.545 0.000 1.055 34 Y CB 1.308 39.649 38.460 -0.200 0.000 1.295 34 Y HN 0.692 nan 8.280 nan 0.000 0.465 35 H N -0.085 118.818 119.070 -0.279 0.000 2.162 35 H HA 0.278 4.834 4.556 -0.001 0.000 0.228 35 H C 0.012 175.331 175.328 -0.015 0.000 0.941 35 H CA 0.353 56.283 56.048 -0.197 0.000 1.213 35 H CB 0.721 30.460 29.762 -0.040 0.000 1.318 35 H HN 0.744 nan 8.280 nan 0.000 0.496 36 N N 0.538 119.165 118.700 -0.121 0.000 2.322 36 N HA 0.034 4.774 4.740 -0.001 0.000 0.181 36 N C 0.029 175.568 175.510 0.048 0.000 1.088 36 N CA 0.233 53.204 53.050 -0.130 0.000 0.885 36 N CB 0.846 39.225 38.487 -0.180 0.000 1.013 36 N HN 0.044 nan 8.380 nan 0.000 0.472 37 S N 1.247 117.024 115.700 0.128 0.000 3.812 37 S HA 0.353 4.822 4.470 -0.001 0.000 0.195 37 S C 1.372 175.926 174.600 -0.077 0.000 1.460 37 S CA -0.416 57.808 58.200 0.041 0.000 1.052 37 S CB 0.503 63.720 63.200 0.028 0.000 1.385 37 S HN 0.297 nan 8.310 nan 0.000 0.490 38 A N 1.922 124.693 122.820 -0.083 0.000 1.883 38 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 38 A C 2.074 179.465 177.584 -0.322 0.000 1.186 38 A CA 1.484 53.292 52.037 -0.382 0.000 0.624 38 A CB -0.450 18.509 19.000 -0.068 0.000 0.822 38 A HN 0.611 nan 8.150 nan 0.000 0.444 39 E N -0.435 119.670 120.200 -0.159 0.000 2.049 39 E HA -0.196 4.154 4.350 -0.001 0.000 0.198 39 E C 2.213 178.734 176.600 -0.132 0.000 1.007 39 E CA 1.239 57.567 56.400 -0.120 0.000 0.809 39 E CB -0.245 29.412 29.700 -0.071 0.000 0.749 39 E HN 0.562 nan 8.360 nan 0.000 0.450 40 A N 0.857 123.603 122.820 -0.123 0.000 1.930 40 A HA -0.038 4.281 4.320 -0.001 0.000 0.217 40 A C 2.316 179.818 177.584 -0.136 0.000 1.175 40 A CA 1.607 53.583 52.037 -0.101 0.000 0.627 40 A CB -0.573 18.388 19.000 -0.065 0.000 0.815 40 A HN 0.392 nan 8.150 nan 0.000 0.443 41 A N -0.470 122.211 122.820 -0.230 0.000 1.877 41 A HA -0.011 4.308 4.320 -0.001 0.000 0.216 41 A C 2.219 179.665 177.584 -0.230 0.000 1.186 41 A CA 1.836 53.709 52.037 -0.274 0.000 0.620 41 A CB -0.930 17.713 19.000 -0.595 0.000 0.822 41 A HN 0.379 nan 8.150 nan 0.000 0.443 42 V N -0.374 119.382 119.914 -0.263 0.000 2.358 42 V HA -0.201 3.919 4.120 -0.001 0.000 0.246 42 V C 2.803 178.833 176.094 -0.107 0.000 1.047 42 V CA 2.201 64.401 62.300 -0.167 0.000 1.035 42 V CB -0.767 30.962 31.823 -0.156 0.000 0.658 42 V HN 0.682 nan 8.190 nan 0.000 0.452 43 S N 0.051 115.689 115.700 -0.103 0.000 2.365 43 S HA -0.242 4.228 4.470 -0.001 0.000 0.225 43 S C 1.984 176.544 174.600 -0.067 0.000 1.039 43 S CA 2.245 60.401 58.200 -0.073 0.000 1.033 43 S CB -0.385 62.776 63.200 -0.065 0.000 0.887 43 S HN 0.440 nan 8.310 nan 0.000 0.447 44 L N 1.760 122.938 121.223 -0.075 0.000 2.056 44 L HA 0.157 4.497 4.340 -0.001 0.000 0.207 44 L C 2.502 179.323 176.870 -0.081 0.000 1.078 44 L CA 2.060 56.856 54.840 -0.072 0.000 0.749 44 L CB -1.270 40.750 42.059 -0.064 0.000 0.901 44 L HN 0.331 nan 8.230 nan 0.000 0.433 45 A N -0.687 122.092 122.820 -0.069 0.000 1.908 45 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 45 A C 2.002 179.558 177.584 -0.047 0.000 1.181 45 A CA 2.015 54.023 52.037 -0.048 0.000 0.627 45 A CB -0.930 18.055 19.000 -0.024 0.000 0.818 45 A HN 0.524 nan 8.150 nan 0.000 0.445 46 D N -0.736 119.637 120.400 -0.045 0.000 2.092 46 D HA -0.160 4.480 4.640 -0.001 0.000 0.193 46 D C 1.948 178.227 176.300 -0.036 0.000 0.994 46 D CA 1.534 55.515 54.000 -0.033 0.000 0.828 46 D CB -0.388 40.392 40.800 -0.033 0.000 0.963 46 D HN 0.665 nan 8.370 nan 0.000 0.450 47 E N -0.074 120.096 120.200 -0.050 0.000 2.085 47 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 47 E C 2.242 178.798 176.600 -0.073 0.000 0.994 47 E CA 0.704 57.073 56.400 -0.051 0.000 0.801 47 E CB -0.064 29.604 29.700 -0.053 0.000 0.743 47 E HN 0.247 nan 8.360 nan 0.000 0.453 48 L N 0.681 121.815 121.223 -0.148 0.000 2.072 48 L HA -0.129 4.210 4.340 -0.001 0.000 0.205 48 L C 2.206 179.006 176.870 -0.117 0.000 1.079 48 L CA 0.614 55.264 54.840 -0.317 0.000 0.752 48 L CB -0.402 41.263 42.059 -0.657 0.000 0.906 48 L HN 0.128 nan 8.230 nan 0.000 0.436 49 N N 0.301 118.978 118.700 -0.037 0.000 2.309 49 N HA -0.173 4.567 4.740 -0.001 0.000 0.182 49 N C 1.734 177.272 175.510 0.046 0.000 1.018 49 N CA 0.959 54.036 53.050 0.044 0.000 0.876 49 N CB -0.043 38.470 38.487 0.043 0.000 0.972 49 N HN 0.307 nan 8.380 nan 0.000 0.434 50 K N 0.971 121.384 120.400 0.022 0.000 2.097 50 K HA -0.145 4.175 4.320 -0.001 0.000 0.205 50 K C 1.731 178.355 176.600 0.040 0.000 1.050 50 K CA 1.075 57.377 56.287 0.024 0.000 0.938 50 K CB 0.153 32.658 32.500 0.009 0.000 0.718 50 K HN -0.044 nan 8.250 nan 0.000 0.442 51 E N 0.450 120.687 120.200 0.060 0.000 2.046 51 E HA -0.042 4.307 4.350 -0.001 0.000 0.190 51 E C -0.286 176.375 176.600 0.102 0.000 0.982 51 E CA 1.208 57.663 56.400 0.091 0.000 0.800 51 E CB 0.356 30.142 29.700 0.143 0.000 0.756 51 E HN 0.100 nan 8.360 nan 0.000 0.449 52 R N -0.107 120.480 120.500 0.145 0.000 2.533 52 R HA 0.348 4.688 4.340 -0.001 0.000 0.288 52 R C -1.006 175.360 176.300 0.111 0.000 1.039 52 R CA -0.338 55.822 56.100 0.100 0.000 0.909 52 R CB 2.011 32.345 30.300 0.057 0.000 1.195 52 R HN 0.055 nan 8.270 nan 0.000 0.438 53 S N 2.266 118.011 115.700 0.075 0.000 2.562 53 S HA 0.077 4.547 4.470 -0.001 0.000 0.281 53 S C 0.384 175.044 174.600 0.100 0.000 1.333 53 S CA -0.647 57.599 58.200 0.076 0.000 1.052 53 S CB 0.372 63.603 63.200 0.053 0.000 0.884 53 S HN 0.754 nan 8.310 nan 0.000 0.506 54 N N 0.034 118.806 118.700 0.118 0.000 2.740 54 N HA -0.148 4.592 4.740 -0.001 0.000 0.248 54 N C 0.529 176.207 175.510 0.280 0.000 1.062 54 N CA 1.415 54.567 53.050 0.169 0.000 0.704 54 N CB -2.201 36.366 38.487 0.134 0.000 0.968 54 N HN 1.023 nan 8.380 nan 0.000 0.547 55 T N -4.654 110.056 114.554 0.261 0.000 3.040 55 T HA 0.630 4.980 4.350 -0.001 0.000 0.266 55 T C 0.372 175.238 174.700 0.276 0.000 1.005 55 T CA 0.337 62.574 62.100 0.227 0.000 0.906 55 T CB 0.789 69.778 68.868 0.203 0.000 1.082 55 T HN 0.522 nan 8.240 nan 0.000 0.531 56 A N 1.276 124.303 122.820 0.345 0.000 2.427 56 A HA 0.794 5.113 4.320 -0.001 0.000 0.298 56 A C -0.718 177.023 177.584 0.261 0.000 1.036 56 A CA -0.752 51.459 52.037 0.289 0.000 0.701 56 A CB 1.799 20.838 19.000 0.065 0.000 1.250 56 A HN 0.998 nan 8.150 nan 0.000 0.412 57 V N 0.297 120.368 119.914 0.260 0.000 3.007 57 V HA 0.924 5.044 4.120 -0.001 0.000 0.311 57 V C -0.042 176.132 176.094 0.133 0.000 1.120 57 V CA -0.545 61.829 62.300 0.124 0.000 0.980 57 V CB 1.083 32.905 31.823 -0.001 0.000 1.033 57 V HN 1.745 nan 8.190 nan 0.000 0.429 58 V N -0.042 119.940 119.914 0.114 0.000 2.834 58 V HA 0.885 5.005 4.120 -0.001 0.000 0.313 58 V C -0.066 176.181 176.094 0.256 0.000 1.060 58 V CA -0.412 62.003 62.300 0.191 0.000 0.989 58 V CB 1.315 33.202 31.823 0.107 0.000 1.041 58 V HN 1.553 nan 8.190 nan 0.000 0.459 59 C N 3.968 123.477 119.300 0.348 0.000 2.599 59 C HA 0.457 4.916 4.460 -0.001 0.000 0.354 59 C C -0.606 174.375 174.990 -0.016 0.000 1.092 59 C CA -0.300 58.840 59.018 0.202 0.000 1.280 59 C CB 1.026 28.875 27.740 0.181 0.000 1.829 59 C HN 1.089 nan 8.230 nan 0.000 0.454 60 Q N 3.208 122.871 119.800 -0.228 0.000 2.256 60 Q HA 0.718 5.057 4.340 -0.001 0.000 0.254 60 Q C -0.573 175.318 176.000 -0.182 0.000 0.916 60 Q CA 0.222 55.629 55.803 -0.660 0.000 0.932 60 Q CB 1.735 30.132 28.738 -0.568 0.000 1.207 60 Q HN 1.032 nan 8.270 nan 0.000 0.426 61 A N 3.741 126.518 122.820 -0.071 0.000 2.555 61 A HA 0.285 4.605 4.320 -0.001 0.000 0.297 61 A C -1.495 176.193 177.584 0.173 0.000 1.060 61 A CA -0.797 51.305 52.037 0.108 0.000 0.710 61 A CB 1.289 20.357 19.000 0.113 0.000 1.282 61 A HN 0.663 nan 8.150 nan 0.000 0.399 62 D N 1.936 122.372 120.400 0.059 0.000 2.317 62 D HA 0.376 5.016 4.640 -0.001 0.000 0.252 62 D C 0.513 176.734 176.300 -0.132 0.000 1.174 62 D CA -0.077 53.800 54.000 -0.205 0.000 0.866 62 D CB 0.798 41.536 40.800 -0.104 0.000 1.127 62 D HN 0.402 nan 8.370 nan 0.000 0.467 63 L N 2.784 123.906 121.223 -0.168 0.000 2.611 63 L HA 0.101 4.440 4.340 -0.001 0.000 0.229 63 L C 0.771 177.606 176.870 -0.058 0.000 1.137 63 L CA -0.049 54.739 54.840 -0.085 0.000 0.901 63 L CB -0.189 41.832 42.059 -0.064 0.000 1.098 63 L HN 0.306 nan 8.230 nan 0.000 0.456 64 T N 0.916 115.424 114.554 -0.076 0.000 2.933 64 T HA -0.086 4.264 4.350 -0.001 0.000 0.306 64 T C 0.494 175.192 174.700 -0.003 0.000 1.045 64 T CA 0.025 62.112 62.100 -0.022 0.000 1.143 64 T CB 0.225 69.086 68.868 -0.012 0.000 1.003 64 T HN 0.132 nan 8.240 nan 0.000 0.540 65 N N 2.151 120.859 118.700 0.013 0.000 2.454 65 N HA 0.224 4.963 4.740 -0.001 0.000 0.260 65 N C -0.134 175.386 175.510 0.017 0.000 1.218 65 N CA 0.387 53.448 53.050 0.017 0.000 0.904 65 N CB 0.250 38.749 38.487 0.020 0.000 1.065 65 N HN 0.820 nan 8.380 nan 0.000 0.462 66 S N 1.899 117.610 115.700 0.017 0.000 2.714 66 S HA 0.222 4.692 4.470 -0.001 0.000 0.280 66 S C 0.482 175.093 174.600 0.018 0.000 1.200 66 S CA -0.621 57.589 58.200 0.017 0.000 0.900 66 S CB 0.067 63.276 63.200 0.016 0.000 1.235 66 S HN 0.552 nan 8.310 nan 0.000 0.512 67 N N 0.806 119.515 118.700 0.016 0.000 2.409 67 N HA -0.079 4.660 4.740 -0.001 0.000 0.179 67 N C 1.636 177.154 175.510 0.013 0.000 1.032 67 N CA 1.590 54.649 53.050 0.015 0.000 0.898 67 N CB -0.808 37.687 38.487 0.012 0.000 0.971 67 N HN 1.011 nan 8.380 nan 0.000 0.441 68 V N -2.693 117.228 119.914 0.012 0.000 3.608 68 V HA 0.188 4.308 4.120 -0.001 0.000 0.269 68 V C 2.137 178.235 176.094 0.007 0.000 1.245 68 V CA -0.044 62.262 62.300 0.009 0.000 1.138 68 V CB -0.740 31.089 31.823 0.009 0.000 0.841 68 V HN 0.050 nan 8.190 nan 0.000 0.451 69 L N 1.411 122.639 121.223 0.009 0.000 2.017 69 L HA 0.103 4.443 4.340 -0.001 0.000 0.208 69 L C 0.025 176.897 176.870 0.003 0.000 1.073 69 L CA 2.404 57.248 54.840 0.005 0.000 0.745 69 L CB -1.476 40.590 42.059 0.012 0.000 0.894 69 L HN 0.258 nan 8.230 nan 0.000 0.432 70 P HA -0.209 nan 4.420 nan 0.000 0.214 70 P C 1.597 178.890 177.300 -0.012 0.000 1.163 70 P CA 2.213 65.313 63.100 0.000 0.000 0.889 70 P CB -0.231 31.476 31.700 0.010 0.000 0.790 71 A N -0.720 122.095 122.820 -0.007 0.000 1.908 71 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 71 A C 2.387 179.966 177.584 -0.009 0.000 1.181 71 A CA 2.439 54.470 52.037 -0.009 0.000 0.627 71 A CB -1.645 17.352 19.000 -0.005 0.000 0.818 71 A HN 0.139 nan 8.150 nan 0.000 0.445 72 S N -1.005 114.690 115.700 -0.008 0.000 2.356 72 S HA -0.204 4.265 4.470 -0.001 0.000 0.223 72 S C 1.944 176.532 174.600 -0.020 0.000 1.032 72 S CA 1.498 59.693 58.200 -0.009 0.000 1.005 72 S CB -0.692 62.502 63.200 -0.010 0.000 0.867 72 S HN 0.727 nan 8.310 nan 0.000 0.449 73 C N 1.205 120.487 119.300 -0.030 0.000 2.435 73 C HA 0.000 4.460 4.460 -0.001 0.000 0.279 73 C C 2.639 177.616 174.990 -0.022 0.000 1.321 73 C CA 0.437 59.431 59.018 -0.040 0.000 1.752 73 C CB -1.154 26.558 27.740 -0.047 0.000 1.959 73 C HN 0.665 nan 8.230 nan 0.000 0.500 74 E N 0.998 121.185 120.200 -0.021 0.000 2.110 74 E HA -0.246 4.103 4.350 -0.001 0.000 0.193 74 E C 2.034 178.633 176.600 -0.001 0.000 0.988 74 E CA 1.336 57.725 56.400 -0.019 0.000 0.804 74 E CB -0.038 29.643 29.700 -0.031 0.000 0.745 74 E HN 0.591 nan 8.360 nan 0.000 0.458 75 E N 0.392 120.593 120.200 0.002 0.000 2.216 75 E HA -0.089 4.260 4.350 -0.001 0.000 0.192 75 E C 1.710 178.331 176.600 0.036 0.000 0.988 75 E CA 0.761 57.170 56.400 0.015 0.000 0.834 75 E CB -0.151 29.555 29.700 0.010 0.000 0.772 75 E HN 0.380 nan 8.360 nan 0.000 0.479 76 I N 0.220 120.808 120.570 0.030 0.000 2.202 76 I HA -0.216 3.954 4.170 -0.001 0.000 0.242 76 I C 1.802 177.975 176.117 0.092 0.000 1.091 76 I CA 0.541 61.870 61.300 0.047 0.000 1.368 76 I CB -0.172 37.820 38.000 -0.013 0.000 1.058 76 I HN 0.184 nan 8.210 nan 0.000 0.410 77 I N 0.817 121.449 120.570 0.104 0.000 2.252 77 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 77 I C 2.134 178.402 176.117 0.252 0.000 1.102 77 I CA 1.485 62.898 61.300 0.189 0.000 1.385 77 I CB -1.569 36.539 38.000 0.181 0.000 1.064 77 I HN 0.292 nan 8.210 nan 0.000 0.414 78 N N 1.063 119.849 118.700 0.143 0.000 2.205 78 N HA -0.141 4.598 4.740 -0.001 0.000 0.186 78 N C 2.008 177.601 175.510 0.138 0.000 1.015 78 N CA 1.640 54.766 53.050 0.126 0.000 0.862 78 N CB -0.280 38.227 38.487 0.032 0.000 0.986 78 N HN 0.428 nan 8.380 nan 0.000 0.429 79 S N -0.881 114.878 115.700 0.098 0.000 2.406 79 S HA -0.090 4.379 4.470 -0.001 0.000 0.228 79 S C 2.386 176.997 174.600 0.018 0.000 1.020 79 S CA 0.602 58.831 58.200 0.048 0.000 0.965 79 S CB -0.887 62.340 63.200 0.044 0.000 0.798 79 S HN 0.468 nan 8.310 nan 0.000 0.488 80 C N 0.858 120.211 119.300 0.089 0.000 2.440 80 C HA 0.124 4.583 4.460 -0.001 0.000 0.278 80 C C 2.249 177.232 174.990 -0.011 0.000 1.295 80 C CA 0.374 59.438 59.018 0.077 0.000 1.738 80 C CB -1.752 26.057 27.740 0.116 0.000 1.987 80 C HN 0.575 nan 8.230 nan 0.000 0.492 81 F N 0.872 120.834 119.950 0.020 0.000 2.206 81 F HA 0.025 4.551 4.527 -0.001 0.000 0.298 81 F C 2.687 178.467 175.800 -0.032 0.000 1.090 81 F CA 1.438 59.439 58.000 0.002 0.000 1.323 81 F CB -0.373 38.615 39.000 -0.020 0.000 1.028 81 F HN 0.134 nan 8.300 nan 0.000 0.492 82 R N -0.154 120.408 120.500 0.105 0.000 2.066 82 R HA -0.086 4.253 4.340 -0.001 0.000 0.232 82 R C 2.446 178.684 176.300 -0.104 0.000 1.131 82 R CA 1.225 57.330 56.100 0.008 0.000 0.955 82 R CB -0.770 29.524 30.300 -0.010 0.000 0.851 82 R HN 0.262 nan 8.270 nan 0.000 0.432 83 A N 0.386 123.041 122.820 -0.275 0.000 1.855 83 A HA -0.094 4.225 4.320 -0.001 0.000 0.215 83 A C 1.634 178.906 177.584 -0.520 0.000 1.191 83 A CA 1.223 52.899 52.037 -0.602 0.000 0.613 83 A CB -0.366 17.908 19.000 -1.211 0.000 0.829 83 A HN 0.313 nan 8.150 nan 0.000 0.442 84 F N -1.821 118.124 119.950 -0.009 0.000 2.682 84 F HA 0.388 4.915 4.527 -0.001 0.000 0.308 84 F C 1.765 177.528 175.800 -0.063 0.000 1.093 84 F CA 0.368 58.346 58.000 -0.038 0.000 1.244 84 F CB 0.591 39.559 39.000 -0.052 0.000 1.052 84 F HN 0.396 nan 8.300 nan 0.000 0.573 85 G N 1.946 110.789 108.800 0.073 0.000 2.184 85 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.264 85 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.264 85 G C 0.220 175.116 174.900 -0.006 0.000 0.975 85 G CA 0.461 45.609 45.100 0.080 0.000 0.642 85 G HN 0.535 nan 8.290 nan 0.000 0.536 86 R N -2.420 117.897 120.500 -0.306 0.000 2.741 86 R HA 0.657 4.997 4.340 -0.001 0.000 0.276 86 R C -1.572 174.170 176.300 -0.931 0.000 1.028 86 R CA -0.433 55.280 56.100 -0.646 0.000 0.865 86 R CB 0.839 31.007 30.300 -0.221 0.000 1.268 86 R HN 0.725 nan 8.270 nan 0.000 0.475 87 C N 1.658 120.417 119.300 -0.901 0.000 2.679 87 C HA 0.396 4.855 4.460 -0.001 0.000 0.354 87 C C -0.394 174.489 174.990 -0.179 0.000 1.067 87 C CA -0.335 58.410 59.018 -0.455 0.000 1.317 87 C CB 0.390 27.845 27.740 -0.475 0.000 1.843 87 C HN 1.011 nan 8.230 nan 0.000 0.459 88 D N 2.161 122.597 120.400 0.060 0.000 2.338 88 D HA 0.203 4.843 4.640 -0.001 0.000 0.208 88 D C 0.088 176.645 176.300 0.428 0.000 0.997 88 D CA 0.692 54.811 54.000 0.198 0.000 0.880 88 D CB 0.509 41.407 40.800 0.164 0.000 0.980 88 D HN 0.369 nan 8.370 nan 0.000 0.509 89 V N 1.205 121.345 119.914 0.377 0.000 2.760 89 V HA 0.413 4.532 4.120 -0.001 0.000 0.309 89 V C -1.474 174.664 176.094 0.073 0.000 1.077 89 V CA -1.025 61.368 62.300 0.155 0.000 0.910 89 V CB 2.612 34.409 31.823 -0.044 0.000 1.008 89 V HN -0.031 nan 8.190 nan 0.000 0.424 90 L N 6.028 127.103 121.223 -0.247 0.000 2.349 90 L HA 0.774 5.114 4.340 -0.001 0.000 0.278 90 L C -0.902 175.846 176.870 -0.203 0.000 0.996 90 L CA -0.085 54.619 54.840 -0.226 0.000 0.825 90 L CB 1.865 43.675 42.059 -0.416 0.000 1.243 90 L HN 0.420 nan 8.230 nan 0.000 0.412 91 V N 5.184 125.029 119.914 -0.115 0.000 2.334 91 V HA 0.433 4.552 4.120 -0.001 0.000 0.281 91 V C -0.116 175.940 176.094 -0.063 0.000 1.016 91 V CA -0.654 61.588 62.300 -0.096 0.000 0.832 91 V CB 1.186 32.962 31.823 -0.079 0.000 0.999 91 V HN 0.717 nan 8.190 nan 0.000 0.439 92 N N 4.050 122.709 118.700 -0.070 0.000 2.663 92 N HA 0.120 4.859 4.740 -0.001 0.000 0.250 92 N C 0.703 176.200 175.510 -0.022 0.000 1.129 92 N CA 0.140 53.162 53.050 -0.047 0.000 0.995 92 N CB 0.823 39.277 38.487 -0.055 0.000 1.324 92 N HN 0.784 nan 8.380 nan 0.000 0.512 93 N N 1.396 120.098 118.700 0.003 0.000 2.545 93 N HA 0.073 4.812 4.740 -0.001 0.000 0.190 93 N C 0.251 175.791 175.510 0.050 0.000 1.043 93 N CA -0.113 52.949 53.050 0.020 0.000 0.879 93 N CB 0.195 38.697 38.487 0.025 0.000 1.210 93 N HN 0.358 nan 8.380 nan 0.000 0.437 94 A N 0.342 123.211 122.820 0.082 0.000 2.587 94 A HA 0.354 4.673 4.320 -0.001 0.000 0.235 94 A C 0.031 177.676 177.584 0.102 0.000 1.044 94 A CA 0.676 52.784 52.037 0.118 0.000 0.754 94 A CB -0.252 18.854 19.000 0.176 0.000 0.968 94 A HN 0.366 nan 8.150 nan 0.000 0.509 95 S N 1.437 117.213 115.700 0.128 0.000 2.605 95 S HA 0.566 5.036 4.470 -0.001 0.000 0.279 95 S C -0.495 174.233 174.600 0.213 0.000 1.166 95 S CA 0.013 58.312 58.200 0.166 0.000 0.975 95 S CB 0.637 63.950 63.200 0.187 0.000 1.111 95 S HN 2.086 nan 8.310 nan 0.000 0.465 96 A N 3.775 126.729 122.820 0.224 0.000 2.401 96 A HA 0.731 5.050 4.320 -0.001 0.000 0.259 96 A C -0.649 177.109 177.584 0.291 0.000 1.103 96 A CA -0.230 51.963 52.037 0.260 0.000 0.789 96 A CB -0.071 19.067 19.000 0.230 0.000 1.035 96 A HN 1.382 nan 8.150 nan 0.000 0.491 97 F N 3.978 123.976 119.950 0.080 0.000 2.831 97 F HA 0.573 5.099 4.527 -0.002 0.000 0.346 97 F C -1.327 174.546 175.800 0.122 0.000 1.224 97 F CA -0.511 57.435 58.000 -0.091 0.000 1.048 97 F CB 1.094 39.955 39.000 -0.232 0.000 1.339 97 F HN 0.740 nan 8.300 nan 0.000 0.514 98 Y N 3.972 124.039 120.300 -0.388 0.000 2.662 98 Y HA 0.662 5.212 4.550 -0.000 0.000 0.334 98 Y C -3.220 172.254 175.900 -0.710 0.000 1.185 98 Y CA -2.935 54.921 58.100 -0.407 0.000 1.074 98 Y CB 0.460 38.805 38.460 -0.191 0.000 1.330 98 Y HN 0.246 nan 8.280 nan 0.000 0.458 99 P HA 0.159 nan 4.420 nan 0.000 0.268 99 P C -0.360 176.695 177.300 -0.409 0.000 1.205 99 P CA 0.053 62.468 63.100 -1.143 0.000 0.771 99 P CB 1.105 32.304 31.700 -0.835 0.000 0.858 100 T N -0.435 113.905 114.554 -0.357 0.000 3.317 100 T HA 0.422 4.772 4.350 -0.001 0.000 0.361 100 T C -2.685 171.947 174.700 -0.113 0.000 1.499 100 T CA -2.241 59.775 62.100 -0.139 0.000 1.529 100 T CB -0.064 68.752 68.868 -0.087 0.000 0.997 100 T HN 0.121 nan 8.240 nan 0.000 0.624 101 P HA 0.264 nan 4.420 nan 0.000 0.269 101 P C 0.883 178.162 177.300 -0.036 0.000 1.209 101 P CA -0.589 62.470 63.100 -0.068 0.000 0.776 101 P CB 0.890 32.555 31.700 -0.059 0.000 0.876 102 L N 1.038 122.249 121.223 -0.020 0.000 2.217 102 L HA -0.000 4.339 4.340 -0.001 0.000 0.211 102 L C 0.958 177.823 176.870 -0.008 0.000 1.107 102 L CA 0.929 55.763 54.840 -0.010 0.000 0.783 102 L CB -0.095 41.963 42.059 -0.002 0.000 0.919 102 L HN 0.185 nan 8.230 nan 0.000 0.442 114 K N 1.794 122.159 120.400 -0.059 0.000 2.440 114 K HA 0.380 4.700 4.320 -0.001 0.000 0.270 114 K C 1.185 177.779 176.600 -0.010 0.000 0.980 114 K CA 0.576 56.841 56.287 -0.036 0.000 0.953 114 K CB 0.580 33.050 32.500 -0.049 0.000 0.925 114 K HN 0.315 nan 8.250 nan 0.000 0.497 115 T N -1.510 113.046 114.554 0.003 0.000 2.898 115 T HA 0.012 4.362 4.350 -0.001 0.000 0.301 115 T C 1.185 175.899 174.700 0.024 0.000 1.049 115 T CA -0.864 61.242 62.100 0.010 0.000 1.095 115 T CB 1.308 70.182 68.868 0.011 0.000 0.976 115 T HN 0.315 nan 8.240 nan 0.000 0.539 116 V N 0.785 120.712 119.914 0.021 0.000 2.594 116 V HA -0.074 4.046 4.120 -0.001 0.000 0.253 116 V C 2.444 178.558 176.094 0.032 0.000 1.069 116 V CA 2.261 64.578 62.300 0.028 0.000 1.082 116 V CB -0.784 31.049 31.823 0.016 0.000 0.680 116 V HN 1.004 nan 8.190 nan 0.000 0.469 117 E N -0.397 119.819 120.200 0.026 0.000 2.371 117 E HA -0.068 4.281 4.350 -0.001 0.000 0.194 117 E C 2.073 178.695 176.600 0.037 0.000 1.012 117 E CA 1.306 57.722 56.400 0.026 0.000 0.860 117 E CB -0.222 29.489 29.700 0.017 0.000 0.811 117 E HN 0.647 nan 8.360 nan 0.000 0.502 118 T N 0.305 114.886 114.554 0.045 0.000 2.770 118 T HA -0.095 4.255 4.350 -0.001 0.000 0.263 118 T C 1.621 176.382 174.700 0.102 0.000 1.039 118 T CA 1.118 63.255 62.100 0.061 0.000 1.142 118 T CB -0.097 68.801 68.868 0.049 0.000 0.868 118 T HN 0.236 nan 8.240 nan 0.000 0.435 119 Q N 0.437 120.310 119.800 0.122 0.000 2.030 119 Q HA -0.108 4.232 4.340 -0.001 0.000 0.204 119 Q C 2.547 178.607 176.000 0.101 0.000 0.986 119 Q CA 1.368 57.286 55.803 0.193 0.000 0.843 119 Q CB -0.584 28.262 28.738 0.180 0.000 0.904 119 Q HN 0.309 nan 8.270 nan 0.000 0.420 120 V N 1.133 121.081 119.914 0.057 0.000 2.252 120 V HA -0.349 3.771 4.120 -0.001 0.000 0.249 120 V C 2.316 178.430 176.094 0.033 0.000 1.056 120 V CA 2.051 64.368 62.300 0.029 0.000 1.022 120 V CB -1.108 30.727 31.823 0.019 0.000 0.641 120 V HN 0.469 nan 8.190 nan 0.000 0.445 121 A N -0.777 122.069 122.820 0.044 0.000 1.908 121 A HA -0.261 4.059 4.320 -0.001 0.000 0.218 121 A C 2.178 179.792 177.584 0.050 0.000 1.181 121 A CA 2.072 54.133 52.037 0.040 0.000 0.627 121 A CB -0.465 18.558 19.000 0.040 0.000 0.818 121 A HN 0.666 nan 8.150 nan 0.000 0.445 122 E N -0.453 119.797 120.200 0.084 0.000 2.028 122 E HA -0.084 4.266 4.350 -0.001 0.000 0.190 122 E C 2.020 178.667 176.600 0.078 0.000 0.984 122 E CA 1.159 57.623 56.400 0.107 0.000 0.800 122 E CB -0.229 29.602 29.700 0.218 0.000 0.758 122 E HN 0.610 nan 8.360 nan 0.000 0.448 123 L N 0.699 121.945 121.223 0.037 0.000 2.044 123 L HA -0.123 4.216 4.340 -0.001 0.000 0.205 123 L C 2.327 179.208 176.870 0.018 0.000 1.075 123 L CA 0.491 55.332 54.840 0.001 0.000 0.747 123 L CB -0.195 41.807 42.059 -0.095 0.000 0.903 123 L HN 0.171 nan 8.230 nan 0.000 0.435 124 I N 0.028 120.603 120.570 0.008 0.000 2.353 124 I HA -0.086 4.083 4.170 -0.001 0.000 0.248 124 I C 2.614 178.736 176.117 0.009 0.000 1.119 124 I CA 1.374 62.674 61.300 -0.001 0.000 1.417 124 I CB -1.935 36.061 38.000 -0.007 0.000 1.078 124 I HN 0.221 nan 8.210 nan 0.000 0.421 125 G N 1.475 110.287 108.800 0.019 0.000 2.480 125 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.216 125 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.216 125 G C 1.755 176.669 174.900 0.022 0.000 1.200 125 G CA 1.981 47.094 45.100 0.022 0.000 0.782 125 G HN 0.460 nan 8.290 nan 0.000 0.554 126 T N -0.807 113.766 114.554 0.031 0.000 2.737 126 T HA -0.090 4.259 4.350 -0.001 0.000 0.265 126 T C 2.006 176.728 174.700 0.036 0.000 1.038 126 T CA 1.452 63.575 62.100 0.038 0.000 1.144 126 T CB -0.292 68.621 68.868 0.074 0.000 0.866 126 T HN 0.232 nan 8.240 nan 0.000 0.434 127 N N 1.144 119.863 118.700 0.032 0.000 2.422 127 N HA 0.336 5.075 4.740 -0.001 0.000 0.181 127 N C 1.489 176.991 175.510 -0.014 0.000 1.080 127 N CA 0.916 53.968 53.050 0.003 0.000 0.893 127 N CB 0.387 38.851 38.487 -0.038 0.000 0.973 127 N HN 0.666 nan 8.380 nan 0.000 0.456 128 A N 0.138 122.960 122.820 0.003 0.000 1.786 128 A HA 0.201 4.521 4.320 -0.001 0.000 0.208 128 A C 1.646 179.265 177.584 0.059 0.000 1.787 128 A CA -0.130 51.914 52.037 0.012 0.000 1.125 128 A CB 0.047 19.037 19.000 -0.016 0.000 1.082 128 A HN -0.047 nan 8.150 nan 0.000 0.534 129 I N 1.382 121.985 120.570 0.055 0.000 2.163 129 I HA -0.149 4.021 4.170 -0.001 0.000 0.240 129 I C 2.915 179.118 176.117 0.143 0.000 1.081 129 I CA 1.821 63.188 61.300 0.111 0.000 1.353 129 I CB -1.833 36.207 38.000 0.066 0.000 1.054 129 I HN 0.351 nan 8.210 nan 0.000 0.407 130 A N 1.999 124.857 122.820 0.064 0.000 1.851 130 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 130 A C 0.300 177.895 177.584 0.019 0.000 1.195 130 A CA 1.998 54.048 52.037 0.022 0.000 0.622 130 A CB -2.174 16.814 19.000 -0.020 0.000 0.831 130 A HN 0.283 nan 8.150 nan 0.000 0.444 131 P HA -0.193 nan 4.420 nan 0.000 0.217 131 P C 1.429 178.759 177.300 0.051 0.000 1.151 131 P CA 1.361 64.470 63.100 0.015 0.000 0.849 131 P CB -0.157 31.555 31.700 0.019 0.000 0.787 132 F N -0.051 119.882 119.950 -0.029 0.000 2.113 132 F HA -0.114 4.414 4.527 0.001 0.000 0.297 132 F C 1.907 177.701 175.800 -0.010 0.000 1.103 132 F CA 1.435 59.424 58.000 -0.019 0.000 1.248 132 F CB -0.949 38.042 39.000 -0.015 0.000 0.999 132 F HN -0.256 nan 8.300 nan 0.000 0.475 133 L N -0.162 120.961 121.223 -0.167 0.000 2.072 133 L HA -0.186 4.153 4.340 -0.001 0.000 0.205 133 L C 2.507 179.263 176.870 -0.190 0.000 1.079 133 L CA 1.016 55.701 54.840 -0.258 0.000 0.752 133 L CB -0.822 41.205 42.059 -0.053 0.000 0.906 133 L HN 0.198 nan 8.230 nan 0.000 0.436 134 L N -0.679 120.482 121.223 -0.103 0.000 2.042 134 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 134 L C 2.641 179.488 176.870 -0.038 0.000 1.076 134 L CA 1.619 56.426 54.840 -0.055 0.000 0.749 134 L CB -0.938 41.090 42.059 -0.051 0.000 0.893 134 L HN 0.282 nan 8.230 nan 0.000 0.432 135 T N -0.641 113.853 114.554 -0.101 0.000 2.708 135 T HA -0.249 4.101 4.350 -0.001 0.000 0.266 135 T C 1.934 176.588 174.700 -0.077 0.000 1.037 135 T CA 1.419 63.468 62.100 -0.085 0.000 1.146 135 T CB -0.191 68.617 68.868 -0.101 0.000 0.865 135 T HN 0.218 nan 8.240 nan 0.000 0.435 136 M N 0.958 120.408 119.600 -0.250 0.000 2.082 136 M HA -0.164 4.315 4.480 -0.001 0.000 0.258 136 M C 2.566 178.795 176.300 -0.117 0.000 1.069 136 M CA 1.602 56.754 55.300 -0.247 0.000 1.102 136 M CB -0.332 32.022 32.600 -0.410 0.000 1.336 136 M HN 0.217 nan 8.290 nan 0.000 0.404 137 S N 0.027 115.681 115.700 -0.078 0.000 2.355 137 S HA -0.137 4.333 4.470 -0.001 0.000 0.222 137 S C 1.540 176.159 174.600 0.031 0.000 1.031 137 S CA 1.159 59.337 58.200 -0.036 0.000 0.993 137 S CB -0.570 62.619 63.200 -0.018 0.000 0.859 137 S HN 0.480 nan 8.310 nan 0.000 0.453 138 F N 2.691 122.618 119.950 -0.039 0.000 2.087 138 F HA -0.279 4.248 4.527 -0.001 0.000 0.299 138 F C 2.352 178.149 175.800 -0.005 0.000 1.100 138 F CA 1.450 59.463 58.000 0.022 0.000 1.226 138 F CB -0.593 38.412 39.000 0.009 0.000 0.983 138 F HN 0.191 nan 8.300 nan 0.000 0.479 139 A N -0.443 122.481 122.820 0.172 0.000 1.873 139 A HA -0.250 4.070 4.320 -0.001 0.000 0.215 139 A C 2.061 179.545 177.584 -0.167 0.000 1.186 139 A CA 1.696 53.735 52.037 0.003 0.000 0.616 139 A CB -1.086 17.904 19.000 -0.016 0.000 0.823 139 A HN 0.541 nan 8.150 nan 0.000 0.442 140 Q N -0.546 119.163 119.800 -0.153 0.000 2.112 140 Q HA -0.165 4.174 4.340 -0.001 0.000 0.206 140 Q C 2.086 177.958 176.000 -0.213 0.000 0.987 140 Q CA 1.709 57.403 55.803 -0.182 0.000 0.858 140 Q CB -0.114 28.535 28.738 -0.148 0.000 0.905 140 Q HN 0.449 nan 8.270 nan 0.000 0.420 141 R N 0.214 120.571 120.500 -0.239 0.000 2.280 141 R HA 0.023 4.362 4.340 -0.001 0.000 0.207 141 R C 0.454 176.579 176.300 -0.291 0.000 1.043 141 R CA 0.389 56.264 56.100 -0.375 0.000 1.006 141 R CB -0.082 29.874 30.300 -0.573 0.000 0.885 141 R HN 0.427 nan 8.270 nan 0.000 0.467 154 L N 1.613 122.911 121.223 0.124 0.000 2.276 154 L HA 0.719 5.058 4.340 -0.001 0.000 0.286 154 L C 0.365 177.335 176.870 0.166 0.000 1.061 154 L CA -0.417 54.551 54.840 0.213 0.000 0.807 154 L CB 1.405 43.620 42.059 0.261 0.000 1.177 154 L HN 0.597 nan 8.230 nan 0.000 0.429 155 S N 3.545 119.320 115.700 0.125 0.000 2.537 155 S HA 0.717 5.186 4.470 -0.001 0.000 0.271 155 S C -1.044 173.430 174.600 -0.209 0.000 1.148 155 S CA -0.862 57.320 58.200 -0.030 0.000 0.868 155 S CB 1.492 64.668 63.200 -0.040 0.000 1.115 155 S HN 0.410 nan 8.310 nan 0.000 0.461 156 I N 1.922 122.335 120.570 -0.261 0.000 2.441 156 I HA 0.630 4.799 4.170 -0.001 0.000 0.295 156 I C -1.023 174.979 176.117 -0.192 0.000 0.994 156 I CA -1.164 59.935 61.300 -0.334 0.000 1.144 156 I CB 2.165 39.937 38.000 -0.379 0.000 1.314 156 I HN 0.510 nan 8.210 nan 0.000 0.445 157 V N 5.352 125.164 119.914 -0.171 0.000 2.443 157 V HA 0.366 4.486 4.120 -0.001 0.000 0.293 157 V C -0.551 175.485 176.094 -0.097 0.000 1.021 157 V CA -0.800 61.431 62.300 -0.115 0.000 0.848 157 V CB 1.646 33.408 31.823 -0.102 0.000 0.998 157 V HN 0.637 nan 8.190 nan 0.000 0.424 158 N N 4.617 123.270 118.700 -0.077 0.000 2.421 158 N HA 0.418 5.158 4.740 -0.001 0.000 0.285 158 N C -0.800 174.679 175.510 -0.052 0.000 1.027 158 N CA -0.609 52.404 53.050 -0.062 0.000 0.918 158 N CB 2.240 40.693 38.487 -0.056 0.000 1.152 158 N HN 0.386 nan 8.380 nan 0.000 0.485 159 L N 2.494 123.691 121.223 -0.044 0.000 2.325 159 L HA 0.212 4.551 4.340 -0.001 0.000 0.284 159 L C 0.717 177.559 176.870 -0.046 0.000 1.089 159 L CA -0.024 54.793 54.840 -0.040 0.000 0.836 159 L CB -0.401 41.640 42.059 -0.030 0.000 1.184 159 L HN 0.559 nan 8.230 nan 0.000 0.444 160 C N 2.462 121.729 119.300 -0.056 0.000 2.269 160 C HA 0.522 4.981 4.460 -0.001 0.000 0.358 160 C C 0.425 175.372 174.990 -0.071 0.000 2.879 160 C CA -0.496 58.476 59.018 -0.076 0.000 1.858 160 C CB 1.529 29.220 27.740 -0.082 0.000 2.419 160 C HN 0.765 nan 8.230 nan 0.000 0.366 161 D N -1.185 119.164 120.400 -0.085 0.000 2.616 161 D HA 0.449 5.089 4.640 -0.001 0.000 0.238 161 D C 0.253 176.516 176.300 -0.062 0.000 1.354 161 D CA -0.197 53.766 54.000 -0.063 0.000 0.970 161 D CB 1.492 42.267 40.800 -0.042 0.000 1.369 161 D HN 0.545 nan 8.370 nan 0.000 0.585 162 A N 3.935 126.728 122.820 -0.045 0.000 2.131 162 A HA -0.108 4.211 4.320 -0.001 0.000 0.220 162 A C 1.475 179.052 177.584 -0.011 0.000 1.158 162 A CA 0.987 53.006 52.037 -0.030 0.000 0.665 162 A CB -0.241 18.747 19.000 -0.020 0.000 0.795 162 A HN 0.572 nan 8.150 nan 0.000 0.460 163 M N 0.360 119.958 119.600 -0.003 0.000 2.493 163 M HA 0.075 4.555 4.480 -0.001 0.000 0.244 163 M C 1.576 177.901 176.300 0.042 0.000 1.182 163 M CA 0.176 55.497 55.300 0.036 0.000 0.981 163 M CB -0.743 31.891 32.600 0.056 0.000 1.551 163 M HN 0.327 nan 8.290 nan 0.000 0.476 164 V N -1.574 118.330 119.914 -0.017 0.000 2.469 164 V HA -0.176 3.944 4.120 -0.001 0.000 0.251 164 V C 1.294 177.434 176.094 0.076 0.000 1.064 164 V CA 1.686 63.959 62.300 -0.046 0.000 1.066 164 V CB -0.707 30.920 31.823 -0.327 0.000 0.667 164 V HN 0.283 nan 8.190 nan 0.000 0.461 165 D N -0.241 120.205 120.400 0.076 0.000 2.339 165 D HA 0.121 4.760 4.640 -0.001 0.000 0.217 165 D C 0.823 177.190 176.300 0.111 0.000 1.050 165 D CA 0.425 54.505 54.000 0.133 0.000 0.856 165 D CB 0.363 41.227 40.800 0.106 0.000 0.922 165 D HN 0.606 nan 8.370 nan 0.000 0.518 166 Q N 0.998 120.861 119.800 0.105 0.000 2.928 166 Q HA 0.211 4.551 4.340 -0.001 0.000 0.353 166 Q C -2.425 173.658 176.000 0.138 0.000 0.870 166 Q CA -1.313 54.557 55.803 0.112 0.000 0.963 166 Q CB 2.159 30.959 28.738 0.104 0.000 1.419 166 Q HN 0.074 nan 8.270 nan 0.000 0.396 167 P HA 0.048 nan 4.420 nan 0.000 0.272 167 P C -0.253 177.162 177.300 0.191 0.000 1.240 167 P CA -0.316 62.888 63.100 0.174 0.000 0.791 167 P CB 0.862 32.677 31.700 0.191 0.000 0.978 168 C N 1.226 120.640 119.300 0.189 0.000 2.652 168 C HA 0.299 4.758 4.460 -0.001 0.000 0.412 168 C C 1.157 176.342 174.990 0.326 0.000 1.294 168 C CA -0.517 58.638 59.018 0.227 0.000 2.127 168 C CB -0.887 26.864 27.740 0.018 0.000 2.691 168 C HN 0.596 nan 8.230 nan 0.000 0.615 169 M N 3.194 122.973 119.600 0.298 0.000 2.284 169 M HA 0.362 4.841 4.480 -0.001 0.000 0.351 169 M C 0.958 177.430 176.300 0.287 0.000 1.443 169 M CA 1.518 56.964 55.300 0.244 0.000 1.031 169 M CB -0.428 32.276 32.600 0.172 0.000 1.893 169 M HN 1.286 nan 8.290 nan 0.000 0.456 170 A N 4.018 126.936 122.820 0.164 0.000 2.952 170 A HA -0.220 4.100 4.320 -0.001 0.000 0.252 170 A C 0.185 177.710 177.584 -0.099 0.000 1.323 170 A CA 1.191 53.241 52.037 0.021 0.000 0.957 170 A CB -2.725 16.243 19.000 -0.053 0.000 1.130 170 A HN 0.786 nan 8.150 nan 0.000 0.799 171 F N 1.206 121.170 119.950 0.024 0.000 2.975 171 F HA 0.254 4.780 4.527 -0.002 0.000 0.311 171 F C 1.758 177.600 175.800 0.069 0.000 1.239 171 F CA 0.640 58.649 58.000 0.015 0.000 1.282 171 F CB 0.260 39.281 39.000 0.036 0.000 1.071 171 F HN 0.308 nan 8.300 nan 0.000 0.516 172 S N -0.647 115.127 115.700 0.124 0.000 2.368 172 S HA -0.170 4.300 4.470 -0.001 0.000 0.224 172 S C 2.050 176.697 174.600 0.077 0.000 1.029 172 S CA 0.886 59.144 58.200 0.098 0.000 0.988 172 S CB -0.387 62.842 63.200 0.048 0.000 0.838 172 S HN 0.477 nan 8.310 nan 0.000 0.462 173 L N -0.093 121.154 121.223 0.039 0.000 2.017 173 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 173 L C 2.619 179.521 176.870 0.053 0.000 1.073 173 L CA 1.914 56.764 54.840 0.017 0.000 0.745 173 L CB -0.654 41.389 42.059 -0.027 0.000 0.894 173 L HN 0.307 nan 8.230 nan 0.000 0.432 174 Y N 1.001 121.288 120.300 -0.022 0.000 2.081 174 Y HA -0.362 4.187 4.550 -0.001 0.000 0.280 174 Y C 2.512 178.470 175.900 0.096 0.000 1.163 174 Y CA 2.206 60.336 58.100 0.049 0.000 1.135 174 Y CB -0.584 37.967 38.460 0.152 0.000 0.970 174 Y HN 0.226 nan 8.280 nan 0.000 0.498 175 N N -0.361 118.392 118.700 0.087 0.000 2.289 175 N HA -0.210 4.529 4.740 -0.001 0.000 0.184 175 N C 1.780 177.296 175.510 0.010 0.000 1.016 175 N CA 1.438 54.499 53.050 0.019 0.000 0.872 175 N CB -0.166 38.426 38.487 0.175 0.000 0.973 175 N HN 0.484 nan 8.380 nan 0.000 0.433 176 M N -0.170 119.436 119.600 0.009 0.000 2.132 176 M HA -0.035 4.444 4.480 -0.001 0.000 0.263 176 M C 2.336 178.623 176.300 -0.022 0.000 1.065 176 M CA 1.424 56.729 55.300 0.008 0.000 1.122 176 M CB -0.340 32.256 32.600 -0.005 0.000 1.365 176 M HN 0.172 nan 8.290 nan 0.000 0.411 177 G N 0.584 109.333 108.800 -0.084 0.000 2.421 177 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.216 177 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.216 177 G C 1.650 176.464 174.900 -0.143 0.000 1.171 177 G CA 0.710 45.747 45.100 -0.105 0.000 0.775 177 G HN 0.220 nan 8.290 nan 0.000 0.543 178 K N 0.148 120.384 120.400 -0.273 0.000 2.097 178 K HA -0.062 4.257 4.320 -0.001 0.000 0.206 178 K C 2.083 178.584 176.600 -0.164 0.000 1.049 178 K CA 0.809 56.934 56.287 -0.270 0.000 0.933 178 K CB -0.587 31.656 32.500 -0.428 0.000 0.717 178 K HN 0.395 nan 8.250 nan 0.000 0.442 179 H N 0.323 119.320 119.070 -0.122 0.000 2.389 179 H HA 0.015 4.571 4.556 0.001 0.000 0.299 179 H C 1.867 177.157 175.328 -0.064 0.000 1.081 179 H CA 1.416 57.420 56.048 -0.073 0.000 1.345 179 H CB 0.231 29.961 29.762 -0.053 0.000 1.393 179 H HN 0.182 nan 8.280 nan 0.000 0.520 180 A N 0.917 123.766 122.820 0.049 0.000 1.933 180 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 180 A C 2.460 180.036 177.584 -0.014 0.000 1.175 180 A CA 1.114 53.153 52.037 0.003 0.000 0.628 180 A CB -0.695 18.291 19.000 -0.023 0.000 0.814 180 A HN 0.290 nan 8.150 nan 0.000 0.444 181 L N -0.069 121.132 121.223 -0.037 0.000 2.046 181 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 181 L C 2.467 179.312 176.870 -0.041 0.000 1.077 181 L CA 1.729 56.544 54.840 -0.041 0.000 0.747 181 L CB -0.592 41.426 42.059 -0.068 0.000 0.896 181 L HN 0.185 nan 8.230 nan 0.000 0.432 182 V N -0.242 119.635 119.914 -0.062 0.000 2.287 182 V HA -0.243 3.877 4.120 -0.001 0.000 0.248 182 V C 2.604 178.688 176.094 -0.017 0.000 1.053 182 V CA 1.826 64.091 62.300 -0.059 0.000 1.027 182 V CB -1.616 30.143 31.823 -0.107 0.000 0.646 182 V HN 0.609 nan 8.190 nan 0.000 0.447 183 G N -0.205 108.598 108.800 0.004 0.000 2.440 183 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.218 183 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.218 183 G C 1.588 176.495 174.900 0.011 0.000 1.154 183 G CA 1.280 46.387 45.100 0.012 0.000 0.767 183 G HN 0.456 nan 8.290 nan 0.000 0.552 184 L N 0.853 122.084 121.223 0.014 0.000 2.044 184 L HA 0.045 4.385 4.340 -0.001 0.000 0.205 184 L C 2.899 179.787 176.870 0.030 0.000 1.075 184 L CA 2.598 57.464 54.840 0.043 0.000 0.747 184 L CB -1.069 41.031 42.059 0.069 0.000 0.903 184 L HN 0.179 nan 8.230 nan 0.000 0.435 185 T N -0.302 114.254 114.554 0.003 0.000 2.653 185 T HA -0.286 4.064 4.350 -0.001 0.000 0.268 185 T C 1.816 176.512 174.700 -0.006 0.000 1.035 185 T CA 2.206 64.299 62.100 -0.012 0.000 1.154 185 T CB -0.287 68.564 68.868 -0.028 0.000 0.862 185 T HN 0.526 nan 8.240 nan 0.000 0.441 186 Q N 0.324 120.124 119.800 -0.001 0.000 2.096 186 Q HA 0.009 4.349 4.340 -0.001 0.000 0.197 186 Q C 2.829 178.835 176.000 0.010 0.000 0.964 186 Q CA 1.263 57.066 55.803 0.000 0.000 0.838 186 Q CB -0.119 28.619 28.738 0.001 0.000 0.906 186 Q HN 0.413 nan 8.270 nan 0.000 0.444 187 S N 1.121 116.834 115.700 0.022 0.000 2.368 187 S HA -0.144 4.326 4.470 -0.001 0.000 0.225 187 S C 2.096 176.726 174.600 0.050 0.000 1.030 187 S CA 1.073 59.295 58.200 0.036 0.000 0.999 187 S CB -0.268 62.960 63.200 0.047 0.000 0.844 187 S HN 0.475 nan 8.310 nan 0.000 0.459 188 A N 1.797 124.650 122.820 0.055 0.000 1.898 188 A HA 0.172 4.492 4.320 -0.001 0.000 0.216 188 A C 2.395 180.003 177.584 0.040 0.000 1.181 188 A CA 1.619 53.691 52.037 0.059 0.000 0.620 188 A CB -1.245 17.782 19.000 0.046 0.000 0.819 188 A HN 0.499 nan 8.150 nan 0.000 0.442 189 A N -0.312 122.516 122.820 0.014 0.000 1.903 189 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 189 A C 2.250 179.833 177.584 -0.002 0.000 1.191 189 A CA 1.898 53.932 52.037 -0.004 0.000 0.638 189 A CB -0.751 18.236 19.000 -0.021 0.000 0.823 189 A HN 0.568 nan 8.150 nan 0.000 0.451 190 L N -1.139 120.086 121.223 0.003 0.000 2.027 190 L HA -0.150 4.189 4.340 -0.001 0.000 0.206 190 L C 2.634 179.509 176.870 0.007 0.000 1.074 190 L CA 2.126 56.964 54.840 -0.003 0.000 0.745 190 L CB -0.234 41.827 42.059 0.003 0.000 0.898 190 L HN 0.631 nan 8.230 nan 0.000 0.433 191 E N -0.499 119.725 120.200 0.040 0.000 2.158 191 E HA -0.150 4.199 4.350 -0.001 0.000 0.191 191 E C 2.025 178.694 176.600 0.115 0.000 0.982 191 E CA 0.705 57.147 56.400 0.070 0.000 0.823 191 E CB 0.092 29.853 29.700 0.102 0.000 0.766 191 E HN 0.513 nan 8.360 nan 0.000 0.468 192 L N -0.027 121.277 121.223 0.135 0.000 2.567 192 L HA 0.206 4.546 4.340 -0.001 0.000 0.225 192 L C 2.299 179.247 176.870 0.130 0.000 1.119 192 L CA 0.249 55.238 54.840 0.249 0.000 0.871 192 L CB 0.030 42.218 42.059 0.215 0.000 1.036 192 L HN 0.127 nan 8.230 nan 0.000 0.459 193 A N 1.364 124.193 122.820 0.015 0.000 1.940 193 A HA -0.104 4.216 4.320 -0.001 0.000 0.219 193 A C -0.122 177.404 177.584 -0.096 0.000 1.176 193 A CA 1.437 53.452 52.037 -0.038 0.000 0.631 193 A CB -1.556 17.405 19.000 -0.065 0.000 0.814 193 A HN 0.282 nan 8.150 nan 0.000 0.446 194 P HA -0.094 nan 4.420 nan 0.000 0.225 194 P C 0.237 177.303 177.300 -0.390 0.000 1.148 194 P CA 0.870 63.765 63.100 -0.342 0.000 0.779 194 P CB -0.187 31.210 31.700 -0.505 0.000 0.780 195 Y N -1.699 118.612 120.300 0.017 0.000 2.468 195 Y HA 0.345 4.894 4.550 -0.001 0.000 0.268 195 Y C 1.842 177.762 175.900 0.033 0.000 1.177 195 Y CA 0.084 58.200 58.100 0.026 0.000 1.265 195 Y CB -0.417 38.064 38.460 0.036 0.000 1.103 195 Y HN -0.041 nan 8.280 nan 0.000 0.522 196 G N 1.365 110.225 108.800 0.100 0.000 2.168 196 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.257 196 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.257 196 G C -0.018 174.947 174.900 0.107 0.000 0.997 196 G CA 0.170 45.318 45.100 0.079 0.000 0.708 196 G HN 0.399 nan 8.290 nan 0.000 0.520 197 I N 1.020 121.678 120.570 0.147 0.000 2.297 197 I HA 0.347 4.516 4.170 -0.001 0.000 0.291 197 I C 0.901 177.061 176.117 0.072 0.000 1.033 197 I CA -0.657 60.737 61.300 0.156 0.000 1.253 197 I CB 0.791 38.940 38.000 0.248 0.000 1.396 197 I HN 0.016 nan 8.210 nan 0.000 0.476 198 R N 5.220 125.737 120.500 0.030 0.000 2.349 198 R HA 0.611 4.951 4.340 -0.001 0.000 0.299 198 R C -0.976 175.296 176.300 -0.047 0.000 1.027 198 R CA -0.678 55.409 56.100 -0.021 0.000 0.958 198 R CB 1.752 32.028 30.300 -0.041 0.000 1.047 198 R HN 0.351 nan 8.270 nan 0.000 0.468 199 V N 3.866 123.750 119.914 -0.050 0.000 2.444 199 V HA 0.370 4.490 4.120 -0.001 0.000 0.294 199 V C -0.299 175.760 176.094 -0.059 0.000 1.022 199 V CA -0.811 61.450 62.300 -0.065 0.000 0.850 199 V CB 1.387 33.182 31.823 -0.047 0.000 0.992 199 V HN 0.796 nan 8.190 nan 0.000 0.426 200 N N 2.141 120.800 118.700 -0.068 0.000 2.831 200 N HA 0.758 5.497 4.740 -0.001 0.000 0.276 200 N C -0.402 175.079 175.510 -0.050 0.000 1.416 200 N CA -0.381 52.638 53.050 -0.052 0.000 0.799 200 N CB 2.756 41.213 38.487 -0.050 0.000 1.554 200 N HN 0.795 nan 8.380 nan 0.000 0.541 201 G N -0.450 108.330 108.800 -0.033 0.000 2.620 201 G HA2 0.572 4.531 3.960 -0.001 0.000 0.301 201 G HA3 0.572 4.531 3.960 -0.001 0.000 0.301 201 G C -1.430 173.458 174.900 -0.020 0.000 1.347 201 G CA -0.275 44.804 45.100 -0.035 0.000 0.971 201 G HN 0.244 nan 8.290 nan 0.000 0.488 202 V N 0.729 120.628 119.914 -0.025 0.000 2.448 202 V HA 0.705 4.824 4.120 -0.001 0.000 0.295 202 V C 0.183 176.259 176.094 -0.030 0.000 1.025 202 V CA -0.658 61.633 62.300 -0.016 0.000 0.859 202 V CB 1.562 33.378 31.823 -0.011 0.000 0.988 202 V HN 1.143 nan 8.190 nan 0.000 0.431 203 A N 7.547 130.349 122.820 -0.029 0.000 2.399 203 A HA 0.801 5.121 4.320 -0.001 0.000 0.327 203 A C -2.759 174.800 177.584 -0.041 0.000 1.367 203 A CA -1.652 50.360 52.037 -0.040 0.000 0.842 203 A CB 0.559 19.533 19.000 -0.042 0.000 1.142 203 A HN 0.587 nan 8.150 nan 0.000 0.495 204 P HA 0.233 nan 4.420 nan 0.000 0.271 204 P C 0.978 178.235 177.300 -0.072 0.000 1.218 204 P CA 0.324 63.385 63.100 -0.064 0.000 0.780 204 P CB 1.324 32.973 31.700 -0.086 0.000 0.901 205 G N 1.603 110.364 108.800 -0.065 0.000 2.672 205 G HA2 0.098 4.057 3.960 -0.001 0.000 0.200 205 G HA3 0.098 4.057 3.960 -0.001 0.000 0.200 205 G C -0.337 174.483 174.900 -0.133 0.000 1.819 205 G CA 0.104 45.166 45.100 -0.064 0.000 0.902 205 G HN 0.518 nan 8.290 nan 0.000 0.512 206 V N 0.873 120.718 119.914 -0.115 0.000 2.350 206 V HA 0.616 4.736 4.120 -0.001 0.000 0.276 206 V C 0.238 176.256 176.094 -0.125 0.000 1.028 206 V CA 0.025 62.216 62.300 -0.182 0.000 0.860 206 V CB 1.031 32.763 31.823 -0.152 0.000 0.990 206 V HN 0.565 nan 8.190 nan 0.000 0.453 207 S N 5.329 120.935 115.700 -0.156 0.000 3.124 207 S HA 0.584 5.053 4.470 -0.001 0.000 0.234 207 S C -0.011 174.520 174.600 -0.115 0.000 1.045 207 S CA -0.733 57.400 58.200 -0.112 0.000 1.200 207 S CB 0.481 63.617 63.200 -0.107 0.000 1.186 207 S HN 0.665 nan 8.310 nan 0.000 0.617 208 L N 3.007 124.171 121.223 -0.099 0.000 2.628 208 L HA 0.078 4.418 4.340 -0.001 0.000 0.274 208 L C -0.524 176.270 176.870 -0.128 0.000 1.209 208 L CA -0.464 54.322 54.840 -0.089 0.000 0.930 208 L CB -0.089 41.929 42.059 -0.068 0.000 1.183 208 L HN 0.424 nan 8.230 nan 0.000 0.492 209 L N 5.902 127.058 121.223 -0.111 0.000 2.417 209 L HA 0.334 4.673 4.340 -0.001 0.000 0.268 209 L C -1.695 175.121 176.870 -0.089 0.000 1.158 209 L CA -1.964 52.794 54.840 -0.136 0.000 0.819 209 L CB -0.414 41.589 42.059 -0.093 0.000 1.112 209 L HN 0.344 nan 8.230 nan 0.000 0.458 210 P HA -0.066 nan 4.420 nan 0.000 0.263 210 P C 1.164 178.471 177.300 0.012 0.000 1.168 210 P CA 0.057 63.151 63.100 -0.009 0.000 0.759 210 P CB 0.387 32.126 31.700 0.065 0.000 0.782 211 V N 1.602 121.526 119.914 0.017 0.000 2.594 211 V HA -0.242 3.877 4.120 -0.001 0.000 0.253 211 V C 1.829 177.941 176.094 0.030 0.000 1.069 211 V CA 1.967 64.278 62.300 0.018 0.000 1.082 211 V CB -1.846 29.987 31.823 0.016 0.000 0.680 211 V HN 0.529 nan 8.190 nan 0.000 0.469 212 A N 0.375 123.222 122.820 0.044 0.000 1.897 212 A HA 0.122 4.441 4.320 -0.001 0.000 0.215 212 A C 1.595 179.212 177.584 0.055 0.000 1.181 212 A CA 1.096 53.162 52.037 0.049 0.000 0.620 212 A CB -0.407 18.629 19.000 0.059 0.000 0.821 212 A HN 0.635 nan 8.150 nan 0.000 0.443 213 M N 1.271 120.911 119.600 0.067 0.000 2.243 213 M HA 0.168 4.647 4.480 -0.001 0.000 0.365 213 M C 0.689 177.028 176.300 0.066 0.000 1.327 213 M CA 0.378 55.726 55.300 0.079 0.000 0.918 213 M CB 0.085 32.734 32.600 0.082 0.000 1.894 213 M HN 0.344 nan 8.290 nan 0.000 0.473 214 G N 3.313 112.156 108.800 0.071 0.000 2.594 214 G HA2 0.044 4.003 3.960 -0.001 0.000 0.243 214 G HA3 0.044 4.003 3.960 -0.001 0.000 0.243 214 G C 0.254 175.192 174.900 0.063 0.000 1.229 214 G CA -0.475 44.660 45.100 0.059 0.000 0.843 214 G HN 0.935 nan 8.290 nan 0.000 0.578 215 E N -0.473 119.756 120.200 0.049 0.000 2.150 215 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 215 E C 2.181 178.813 176.600 0.055 0.000 0.985 215 E CA 1.269 57.698 56.400 0.047 0.000 0.814 215 E CB -0.016 29.704 29.700 0.033 0.000 0.752 215 E HN 0.726 nan 8.360 nan 0.000 0.466 216 E N 0.116 120.347 120.200 0.051 0.000 2.072 216 E HA -0.231 4.119 4.350 -0.001 0.000 0.191 216 E C 1.706 178.344 176.600 0.063 0.000 0.985 216 E CA 1.179 57.607 56.400 0.046 0.000 0.801 216 E CB -0.005 29.716 29.700 0.035 0.000 0.750 216 E HN 0.276 nan 8.360 nan 0.000 0.452 217 E N 0.080 120.336 120.200 0.093 0.000 2.216 217 E HA -0.079 4.270 4.350 -0.001 0.000 0.192 217 E C 1.914 178.664 176.600 0.250 0.000 0.988 217 E CA 0.552 57.040 56.400 0.147 0.000 0.834 217 E CB 0.256 30.062 29.700 0.176 0.000 0.772 217 E HN 0.115 nan 8.360 nan 0.000 0.479 218 K N 0.489 121.001 120.400 0.187 0.000 2.026 218 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 218 K C 1.599 178.303 176.600 0.172 0.000 1.048 218 K CA 1.504 57.899 56.287 0.180 0.000 0.929 218 K CB -0.001 32.555 32.500 0.093 0.000 0.713 218 K HN 0.088 nan 8.250 nan 0.000 0.439 219 D N 0.706 121.171 120.400 0.108 0.000 2.144 219 D HA -0.110 4.530 4.640 -0.001 0.000 0.199 219 D C 1.653 177.988 176.300 0.058 0.000 0.984 219 D CA 1.156 55.199 54.000 0.071 0.000 0.834 219 D CB 0.042 40.867 40.800 0.041 0.000 0.955 219 D HN 0.132 nan 8.370 nan 0.000 0.465 220 K N -0.601 119.820 120.400 0.035 0.000 2.097 220 K HA -0.143 4.176 4.320 -0.001 0.000 0.206 220 K C 2.111 178.643 176.600 -0.113 0.000 1.049 220 K CA 0.884 57.129 56.287 -0.070 0.000 0.933 220 K CB -0.123 32.291 32.500 -0.143 0.000 0.717 220 K HN 0.242 nan 8.250 nan 0.000 0.442 221 W N 0.936 122.233 121.300 -0.006 0.000 2.418 221 W HA -0.022 4.636 4.660 -0.002 0.000 0.292 221 W C 2.263 178.771 176.519 -0.018 0.000 1.213 221 W CA 0.568 57.906 57.345 -0.013 0.000 1.283 221 W CB 0.004 29.454 29.460 -0.016 0.000 1.119 221 W HN -0.020 nan 8.180 nan 0.000 0.542 222 R N 0.174 120.795 120.500 0.201 0.000 2.073 222 R HA -0.098 4.241 4.340 -0.001 0.000 0.234 222 R C 2.143 178.480 176.300 0.062 0.000 1.134 222 R CA 1.424 57.590 56.100 0.111 0.000 0.952 222 R CB -0.454 29.892 30.300 0.077 0.000 0.850 222 R HN 0.124 nan 8.270 nan 0.000 0.433 223 R N 0.685 121.205 120.500 0.034 0.000 2.159 223 R HA -0.126 4.213 4.340 -0.001 0.000 0.237 223 R C 1.939 178.233 176.300 -0.011 0.000 1.131 223 R CA 1.283 57.383 56.100 0.001 0.000 0.982 223 R CB -0.062 30.226 30.300 -0.019 0.000 0.868 223 R HN 0.210 nan 8.270 nan 0.000 0.453 224 K N 0.244 120.641 120.400 -0.006 0.000 2.211 224 K HA -0.005 4.314 4.320 -0.001 0.000 0.203 224 K C 0.406 177.010 176.600 0.008 0.000 1.050 224 K CA 0.536 56.811 56.287 -0.020 0.000 0.945 224 K CB 0.199 32.683 32.500 -0.027 0.000 0.732 224 K HN -0.045 nan 8.250 nan 0.000 0.451 225 V N 3.315 123.250 119.914 0.035 0.000 2.446 225 V HA 0.009 4.128 4.120 -0.001 0.000 0.276 225 V C -1.680 174.418 176.094 0.008 0.000 1.030 225 V CA -1.061 61.258 62.300 0.031 0.000 1.033 225 V CB 0.834 32.681 31.823 0.040 0.000 0.993 225 V HN 0.052 nan 8.190 nan 0.000 0.477 226 P HA -0.073 nan 4.420 nan 0.000 0.215 226 P C 0.594 177.892 177.300 -0.004 0.000 1.157 226 P CA 0.484 63.579 63.100 -0.008 0.000 0.863 226 P CB 0.204 31.898 31.700 -0.010 0.000 0.787 227 L N -0.067 121.155 121.223 -0.001 0.000 2.375 227 L HA 0.445 4.785 4.340 -0.001 0.000 0.276 227 L C 1.096 177.965 176.870 -0.001 0.000 1.162 227 L CA 0.508 55.347 54.840 -0.003 0.000 0.991 227 L CB -1.200 40.856 42.059 -0.005 0.000 1.315 227 L HN 0.321 nan 8.230 nan 0.000 0.431 228 G N 2.832 111.632 108.800 -0.001 0.000 2.195 228 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.246 228 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.246 228 G C 0.678 175.581 174.900 0.004 0.000 0.984 228 G CA 0.002 45.102 45.100 0.001 0.000 0.633 228 G HN 0.577 nan 8.290 nan 0.000 0.525 229 R N -1.043 119.462 120.500 0.008 0.000 3.336 229 R HA -0.190 4.149 4.340 -0.001 0.000 0.260 229 R C 0.704 177.016 176.300 0.020 0.000 1.032 229 R CA 2.006 58.114 56.100 0.013 0.000 0.693 229 R CB -1.637 28.667 30.300 0.007 0.000 1.134 229 R HN 1.208 nan 8.270 nan 0.000 0.433 230 R N -1.241 119.271 120.500 0.021 0.000 2.752 230 R HA 0.461 4.801 4.340 -0.001 0.000 0.271 230 R C -0.771 175.540 176.300 0.018 0.000 1.026 230 R CA -1.305 54.806 56.100 0.019 0.000 0.901 230 R CB 0.986 31.292 30.300 0.009 0.000 1.243 230 R HN 0.083 nan 8.270 nan 0.000 0.463 231 E N 1.451 121.657 120.200 0.010 0.000 2.318 231 E HA 0.431 4.781 4.350 -0.001 0.000 0.265 231 E C -0.498 176.092 176.600 -0.016 0.000 1.069 231 E CA -0.683 55.712 56.400 -0.008 0.000 0.893 231 E CB 1.229 30.914 29.700 -0.024 0.000 1.076 231 E HN 0.658 nan 8.360 nan 0.000 0.414 232 A N 2.069 124.873 122.820 -0.027 0.000 2.477 232 A HA 0.234 4.553 4.320 -0.001 0.000 0.246 232 A C 0.588 178.153 177.584 -0.030 0.000 1.078 232 A CA 0.073 52.093 52.037 -0.028 0.000 0.770 232 A CB -0.173 18.807 19.000 -0.034 0.000 1.011 232 A HN 0.725 nan 8.150 nan 0.000 0.494 233 S N 1.740 117.427 115.700 -0.023 0.000 2.589 233 S HA 0.386 4.855 4.470 -0.001 0.000 0.265 233 S C 1.294 175.879 174.600 -0.026 0.000 1.342 233 S CA -0.135 58.051 58.200 -0.022 0.000 1.005 233 S CB 0.991 64.182 63.200 -0.015 0.000 0.909 233 S HN 1.604 nan 8.310 nan 0.000 0.555 234 A N 0.867 123.672 122.820 -0.025 0.000 2.019 234 A HA -0.029 4.290 4.320 -0.001 0.000 0.219 234 A C 1.964 179.538 177.584 -0.017 0.000 1.164 234 A CA 1.526 53.548 52.037 -0.025 0.000 0.644 234 A CB -0.957 18.029 19.000 -0.023 0.000 0.805 234 A HN 0.881 nan 8.150 nan 0.000 0.449 235 E N -0.011 120.182 120.200 -0.012 0.000 2.106 235 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 235 E C 2.162 178.759 176.600 -0.005 0.000 0.984 235 E CA 1.399 57.795 56.400 -0.006 0.000 0.806 235 E CB -0.279 29.419 29.700 -0.003 0.000 0.750 235 E HN 0.752 nan 8.360 nan 0.000 0.458 236 Q N -0.150 119.644 119.800 -0.010 0.000 2.124 236 Q HA -0.128 4.212 4.340 -0.001 0.000 0.202 236 Q C 1.915 177.908 176.000 -0.011 0.000 0.977 236 Q CA 0.876 56.673 55.803 -0.011 0.000 0.850 236 Q CB -0.034 28.695 28.738 -0.015 0.000 0.901 236 Q HN 0.269 nan 8.270 nan 0.000 0.429 237 I N 0.717 121.277 120.570 -0.016 0.000 2.179 237 I HA -0.230 3.939 4.170 -0.001 0.000 0.242 237 I C 2.375 178.488 176.117 -0.008 0.000 1.088 237 I CA 1.390 62.680 61.300 -0.017 0.000 1.357 237 I CB -1.650 36.332 38.000 -0.029 0.000 1.051 237 I HN 0.129 nan 8.210 nan 0.000 0.409 238 A N 0.698 123.513 122.820 -0.008 0.000 1.908 238 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 238 A C 2.013 179.604 177.584 0.010 0.000 1.181 238 A CA 2.037 54.071 52.037 -0.005 0.000 0.627 238 A CB -0.727 18.270 19.000 -0.005 0.000 0.818 238 A HN 0.368 nan 8.150 nan 0.000 0.445 239 D N 0.036 120.446 120.400 0.017 0.000 2.149 239 D HA -0.168 4.471 4.640 -0.001 0.000 0.194 239 D C 2.178 178.522 176.300 0.072 0.000 1.001 239 D CA 1.769 55.791 54.000 0.035 0.000 0.849 239 D CB -0.391 40.420 40.800 0.018 0.000 0.939 239 D HN 0.465 nan 8.370 nan 0.000 0.449 240 A N 0.292 123.149 122.820 0.062 0.000 1.929 240 A HA -0.084 4.236 4.320 -0.001 0.000 0.216 240 A C 2.550 180.209 177.584 0.125 0.000 1.176 240 A CA 0.964 53.069 52.037 0.113 0.000 0.628 240 A CB -0.510 18.529 19.000 0.066 0.000 0.816 240 A HN 0.149 nan 8.150 nan 0.000 0.444 241 V N 0.538 120.481 119.914 0.048 0.000 2.261 241 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 241 V C 2.418 178.507 176.094 -0.009 0.000 1.047 241 V CA 1.724 64.023 62.300 -0.001 0.000 1.015 241 V CB -0.712 31.090 31.823 -0.036 0.000 0.642 241 V HN 0.484 nan 8.190 nan 0.000 0.446 242 I N -0.141 120.439 120.570 0.018 0.000 2.151 242 I HA -0.269 3.900 4.170 -0.001 0.000 0.243 242 I C 2.344 178.507 176.117 0.077 0.000 1.080 242 I CA 1.800 63.119 61.300 0.031 0.000 1.339 242 I CB -1.338 36.695 38.000 0.056 0.000 1.039 242 I HN 0.397 nan 8.210 nan 0.000 0.409 243 F N 1.485 121.433 119.950 -0.004 0.000 2.095 243 F HA -0.213 4.313 4.527 -0.002 0.000 0.298 243 F C 2.371 178.176 175.800 0.007 0.000 1.104 243 F CA 1.645 59.648 58.000 0.006 0.000 1.232 243 F CB -0.624 38.377 39.000 0.003 0.000 0.987 243 F HN -0.041 nan 8.300 nan 0.000 0.475 244 L N 0.157 121.236 121.223 -0.239 0.000 2.191 244 L HA -0.155 4.185 4.340 -0.001 0.000 0.212 244 L C 2.353 179.079 176.870 -0.239 0.000 1.103 244 L CA 1.229 55.878 54.840 -0.318 0.000 0.769 244 L CB -0.650 41.340 42.059 -0.114 0.000 0.908 244 L HN 0.309 nan 8.230 nan 0.000 0.438 245 V N -4.243 115.580 119.914 -0.152 0.000 3.406 245 V HA 0.074 4.194 4.120 -0.001 0.000 0.263 245 V C 1.415 177.490 176.094 -0.031 0.000 1.172 245 V CA 0.295 62.543 62.300 -0.086 0.000 1.140 245 V CB -0.515 31.244 31.823 -0.107 0.000 0.784 245 V HN 0.386 nan 8.190 nan 0.000 0.467 246 S N 0.855 116.507 115.700 -0.080 0.000 2.655 246 S HA 0.533 5.003 4.470 -0.001 0.000 0.265 246 S C 1.387 175.949 174.600 -0.064 0.000 1.240 246 S CA 0.208 58.391 58.200 -0.028 0.000 0.986 246 S CB 0.938 64.137 63.200 -0.001 0.000 0.985 246 S HN 0.591 nan 8.310 nan 0.000 0.562 247 G N -0.025 108.766 108.800 -0.015 0.000 2.679 247 G HA2 0.015 3.975 3.960 -0.001 0.000 0.212 247 G HA3 0.015 3.975 3.960 -0.001 0.000 0.212 247 G C 1.047 175.941 174.900 -0.009 0.000 1.137 247 G CA 0.241 45.336 45.100 -0.010 0.000 0.787 247 G HN 0.671 nan 8.290 nan 0.000 0.534 248 S N 0.125 115.816 115.700 -0.014 0.000 2.561 248 S HA 0.263 4.732 4.470 -0.001 0.000 0.225 248 S C 1.771 176.332 174.600 -0.065 0.000 0.977 248 S CA 0.569 58.805 58.200 0.060 0.000 0.926 248 S CB 0.246 63.600 63.200 0.257 0.000 0.769 248 S HN 0.512 nan 8.310 nan 0.000 0.533 249 A N 0.396 123.052 122.820 -0.273 0.000 2.606 249 A HA 0.298 4.618 4.320 -0.001 0.000 0.290 249 A C 1.407 178.918 177.584 -0.120 0.000 1.174 249 A CA -0.408 51.424 52.037 -0.342 0.000 0.958 249 A CB 0.101 18.639 19.000 -0.769 0.000 1.194 249 A HN 0.236 nan 8.150 nan 0.000 0.526 250 Q N -1.255 118.529 119.800 -0.027 0.000 2.297 250 Q HA -0.190 4.149 4.340 -0.001 0.000 0.208 250 Q C 0.997 177.048 176.000 0.085 0.000 0.981 250 Q CA 1.471 57.290 55.803 0.026 0.000 0.876 250 Q CB -0.133 28.636 28.738 0.051 0.000 0.921 250 Q HN 0.864 nan 8.270 nan 0.000 0.446 251 Y N 0.073 120.356 120.300 -0.028 0.000 2.458 251 Y HA 0.214 4.764 4.550 -0.001 0.000 0.254 251 Y C 0.581 176.473 175.900 -0.013 0.000 1.120 251 Y CA -0.331 57.762 58.100 -0.011 0.000 1.282 251 Y CB 0.682 39.144 38.460 0.003 0.000 1.109 251 Y HN -0.104 nan 8.280 nan 0.000 0.526 252 I N 1.136 121.726 120.570 0.033 0.000 2.396 252 I HA 0.165 4.335 4.170 -0.001 0.000 0.289 252 I C 0.175 176.247 176.117 -0.073 0.000 1.056 252 I CA 0.420 61.712 61.300 -0.013 0.000 1.365 252 I CB 0.773 38.769 38.000 -0.007 0.000 1.407 252 I HN -0.047 nan 8.210 nan 0.000 0.509 253 T N 3.732 118.236 114.554 -0.084 0.000 2.982 253 T HA 0.509 4.859 4.350 -0.001 0.000 0.321 253 T C 0.281 174.947 174.700 -0.057 0.000 1.229 253 T CA 0.195 62.248 62.100 -0.078 0.000 1.044 253 T CB 1.373 70.183 68.868 -0.097 0.000 1.184 253 T HN 0.948 nan 8.240 nan 0.000 0.477 254 G N 2.442 111.217 108.800 -0.042 0.000 2.198 254 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.260 254 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.260 254 G C 0.058 174.947 174.900 -0.017 0.000 1.025 254 G CA 0.480 45.563 45.100 -0.028 0.000 0.769 254 G HN 0.928 nan 8.290 nan 0.000 0.507 255 S N -0.551 115.141 115.700 -0.013 0.000 2.451 255 S HA 0.723 5.193 4.470 -0.001 0.000 0.301 255 S C 0.142 174.744 174.600 0.003 0.000 1.116 255 S CA -0.494 57.710 58.200 0.005 0.000 1.093 255 S CB 1.450 64.667 63.200 0.028 0.000 1.017 255 S HN 0.371 nan 8.310 nan 0.000 0.482 256 I N 3.638 124.209 120.570 0.003 0.000 2.382 256 I HA 0.380 4.550 4.170 -0.001 0.000 0.285 256 I C -0.661 175.460 176.117 0.008 0.000 1.007 256 I CA -0.303 60.994 61.300 -0.005 0.000 1.142 256 I CB 1.018 39.004 38.000 -0.024 0.000 1.289 256 I HN 0.473 nan 8.210 nan 0.000 0.453 257 I N 6.897 127.479 120.570 0.020 0.000 2.301 257 I HA 0.192 4.361 4.170 -0.001 0.000 0.292 257 I C 0.350 176.470 176.117 0.006 0.000 1.046 257 I CA -0.606 60.710 61.300 0.027 0.000 1.282 257 I CB 0.350 38.386 38.000 0.061 0.000 1.409 257 I HN 0.443 nan 8.210 nan 0.000 0.484 258 K N 5.345 125.744 120.400 -0.002 0.000 2.416 258 K HA 0.213 4.532 4.320 -0.001 0.000 0.283 258 K C -0.513 176.081 176.600 -0.010 0.000 1.037 258 K CA -0.057 56.224 56.287 -0.010 0.000 0.995 258 K CB 0.965 33.460 32.500 -0.008 0.000 0.938 258 K HN 0.379 nan 8.250 nan 0.000 0.475 259 V N 4.389 124.294 119.914 -0.016 0.000 2.260 259 V HA 0.045 4.165 4.120 -0.001 0.000 0.263 259 V C -0.079 176.002 176.094 -0.022 0.000 1.036 259 V CA -0.415 61.874 62.300 -0.018 0.000 0.874 259 V CB 0.353 32.165 31.823 -0.018 0.000 1.116 259 V HN 0.887 nan 8.190 nan 0.000 0.454 260 D N 1.482 121.872 120.400 -0.016 0.000 2.525 260 D HA 0.149 4.789 4.640 -0.001 0.000 0.231 260 D C 1.374 177.673 176.300 -0.002 0.000 1.216 260 D CA 0.457 54.450 54.000 -0.012 0.000 0.813 260 D CB 0.726 41.522 40.800 -0.007 0.000 1.108 260 D HN 0.600 nan 8.370 nan 0.000 0.524 261 G N 0.603 109.400 108.800 -0.005 0.000 2.187 261 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.261 261 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.261 261 G C 1.254 176.155 174.900 0.002 0.000 1.000 261 G CA 0.790 45.888 45.100 -0.002 0.000 0.718 261 G HN 1.463 nan 8.290 nan 0.000 0.519 262 G N -1.790 107.012 108.800 0.003 0.000 2.141 262 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.242 262 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.242 262 G C 1.114 176.021 174.900 0.011 0.000 0.982 262 G CA 1.028 46.131 45.100 0.005 0.000 0.662 262 G HN 1.560 nan 8.290 nan 0.000 0.527 263 L N 2.069 123.305 121.223 0.022 0.000 2.012 263 L HA 0.003 4.342 4.340 -0.001 0.000 0.210 263 L C 2.949 179.845 176.870 0.045 0.000 1.073 263 L CA 3.384 58.249 54.840 0.042 0.000 0.748 263 L CB -0.649 41.454 42.059 0.073 0.000 0.891 263 L HN 0.790 nan 8.230 nan 0.000 0.431 264 S N -1.210 114.513 115.700 0.039 0.000 2.465 264 S HA -0.157 4.313 4.470 -0.001 0.000 0.241 264 S C 1.802 176.424 174.600 0.036 0.000 1.000 264 S CA 1.373 59.597 58.200 0.041 0.000 0.964 264 S CB -0.884 62.334 63.200 0.029 0.000 0.763 264 S HN 0.539 nan 8.310 nan 0.000 0.512 265 L N 1.204 122.443 121.223 0.026 0.000 2.558 265 L HA 0.245 4.584 4.340 -0.001 0.000 0.225 265 L C 0.047 176.928 176.870 0.018 0.000 1.128 265 L CA -0.160 54.695 54.840 0.025 0.000 0.868 265 L CB -0.101 41.969 42.059 0.018 0.000 1.006 265 L HN 0.165 nan 8.230 nan 0.000 0.454 266 V N 0.718 120.628 119.914 -0.007 0.000 2.432 266 V HA 0.039 4.158 4.120 -0.001 0.000 0.271 266 V C 0.216 176.277 176.094 -0.056 0.000 1.046 266 V CA -0.794 61.458 62.300 -0.079 0.000 0.945 266 V CB 0.161 31.923 31.823 -0.103 0.000 0.992 266 V HN 0.375 nan 8.190 nan 0.000 0.471 267 H N 3.573 122.649 119.070 0.011 0.000 2.757 267 H HA 0.641 5.197 4.556 -0.001 0.000 0.370 267 H C 0.485 175.812 175.328 -0.001 0.000 1.172 267 H CA 0.079 56.132 56.048 0.008 0.000 1.426 267 H CB 0.357 30.123 29.762 0.006 0.000 1.438 267 H HN 0.784 nan 8.280 nan 0.000 0.612 268 A N 0.000 122.945 122.820 0.208 0.000 2.254 268 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 268 A CA 0.000 52.108 52.037 0.119 0.000 0.836 268 A CB 0.000 19.054 19.000 0.090 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486