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 2wd8_1_B DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE XNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.546 176.600 -0.090 0.000 1.382 2 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 2 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 3 A N 3.911 126.659 122.820 -0.120 0.000 2.498 3 A HA 0.436 2.118 4.320 -4.397 0.000 0.239 3 A C -2.133 175.325 177.584 -0.209 0.000 1.068 3 A CA -0.666 51.256 52.037 -0.192 0.000 0.766 3 A CB -0.273 18.599 19.000 -0.214 0.000 1.003 3 A HN 0.378 nan 8.150 nan 0.000 0.497 4 P HA 0.389 nan 4.420 nan 0.000 0.273 4 P C -0.576 176.650 177.300 -0.125 0.000 1.250 4 P CA 0.010 62.973 63.100 -0.228 0.000 0.793 4 P CB 0.884 32.349 31.700 -0.392 0.000 1.011 5 A N 0.288 123.130 122.820 0.036 0.000 2.371 5 A HA 0.728 2.411 4.320 -4.397 0.000 0.311 5 A C -0.871 176.822 177.584 0.181 0.000 1.068 5 A CA -0.628 51.437 52.037 0.047 0.000 0.744 5 A CB 1.387 20.400 19.000 0.022 0.000 1.239 5 A HN 0.597 nan 8.150 nan 0.000 0.435 6 A N 1.375 124.279 122.820 0.140 0.000 2.386 6 A HA 0.721 2.403 4.320 -4.397 0.000 0.311 6 A C -0.943 176.691 177.584 0.084 0.000 1.068 6 A CA -0.486 51.583 52.037 0.053 0.000 0.743 6 A CB 1.410 20.320 19.000 -0.150 0.000 1.258 6 A HN 1.153 nan 8.150 nan 0.000 0.429 7 V N 2.265 122.219 119.914 0.067 0.000 2.398 7 V HA 0.474 1.956 4.120 -4.397 0.000 0.286 7 V C -0.466 175.645 176.094 0.028 0.000 1.026 7 V CA -0.360 61.988 62.300 0.080 0.000 0.868 7 V CB 1.448 33.326 31.823 0.091 0.000 0.982 7 V HN 0.635 nan 8.190 nan 0.000 0.443 8 V N 4.219 124.168 119.914 0.058 0.000 2.407 8 V HA 0.417 1.899 4.120 -4.397 0.000 0.291 8 V C 0.389 176.549 176.094 0.109 0.000 1.018 8 V CA -0.611 61.716 62.300 0.044 0.000 0.842 8 V CB 2.005 33.849 31.823 0.034 0.000 0.996 8 V HN 0.997 nan 8.190 nan 0.000 0.426 9 T N 0.797 115.400 114.554 0.081 0.000 2.910 9 T HA 0.520 2.232 4.350 -4.397 0.000 0.293 9 T C 1.023 175.883 174.700 0.266 0.000 1.015 9 T CA 0.351 62.553 62.100 0.170 0.000 1.094 9 T CB 1.313 70.137 68.868 -0.073 0.000 0.968 9 T HN 1.962 nan 8.240 nan 0.000 0.521 10 G N 1.108 110.202 108.800 0.490 0.000 2.366 10 G HA2 -0.009 1.313 3.960 -4.397 0.000 0.299 10 G HA3 -0.009 1.313 3.960 -4.397 0.000 0.299 10 G C 0.650 175.636 174.900 0.144 0.000 1.020 10 G CA 0.009 45.257 45.100 0.247 0.000 1.026 10 G HN 1.540 nan 8.290 nan 0.000 0.512 11 A N -0.926 121.975 122.820 0.135 0.000 2.308 11 A HA 0.715 2.397 4.320 -4.397 0.000 0.217 11 A C 2.335 179.950 177.584 0.050 0.000 1.216 11 A CA 1.263 53.351 52.037 0.086 0.000 0.864 11 A CB -0.040 19.017 19.000 0.094 0.000 0.902 11 A HN 1.715 nan 8.150 nan 0.000 0.499 12 A N -0.116 122.732 122.820 0.047 0.000 1.968 12 A HA 0.176 1.858 4.320 -4.397 0.000 0.217 12 A C 1.056 178.636 177.584 -0.006 0.000 1.169 12 A CA 0.981 53.017 52.037 -0.001 0.000 0.638 12 A CB 0.077 19.061 19.000 -0.027 0.000 0.812 12 A HN 0.410 nan 8.150 nan 0.000 0.446 13 K N -2.333 118.075 120.400 0.013 0.000 2.509 13 K HA 0.587 2.270 4.320 -4.397 0.000 0.266 13 K C -0.085 176.521 176.600 0.011 0.000 0.987 13 K CA -0.953 55.338 56.287 0.007 0.000 0.868 13 K CB 2.250 34.756 32.500 0.009 0.000 1.421 13 K HN 0.289 nan 8.250 nan 0.000 0.444 14 R N -0.367 120.134 120.500 0.002 0.000 3.974 14 R HA -0.308 1.394 4.340 -4.397 0.000 0.376 14 R C 1.458 177.755 176.300 -0.004 0.000 0.241 14 R CA 1.453 57.552 56.100 -0.003 0.000 1.218 14 R CB -1.571 28.726 30.300 -0.004 0.000 1.032 14 R HN 0.616 nan 8.270 nan 0.000 0.547 15 I N 0.547 121.113 120.570 -0.008 0.000 2.202 15 I HA -0.179 1.353 4.170 -4.397 0.000 0.242 15 I C 2.545 178.662 176.117 -0.000 0.000 1.091 15 I CA 1.865 63.160 61.300 -0.010 0.000 1.368 15 I CB -0.652 37.336 38.000 -0.021 0.000 1.058 15 I HN 0.762 nan 8.210 nan 0.000 0.410 16 G N 0.564 109.371 108.800 0.013 0.000 2.469 16 G HA2 -0.309 1.014 3.960 -4.397 0.000 0.219 16 G HA3 -0.309 1.014 3.960 -4.397 0.000 0.219 16 G C 1.791 176.702 174.900 0.020 0.000 1.150 16 G CA 0.792 45.907 45.100 0.024 0.000 0.763 16 G HN 0.277 nan 8.290 nan 0.000 0.561 17 R N 0.514 121.023 120.500 0.015 0.000 2.081 17 R HA -0.011 1.691 4.340 -4.397 0.000 0.235 17 R C 2.879 179.182 176.300 0.004 0.000 1.131 17 R CA 1.486 57.591 56.100 0.008 0.000 0.960 17 R CB -0.368 29.932 30.300 0.000 0.000 0.856 17 R HN 0.316 nan 8.270 nan 0.000 0.436 18 A N 0.931 123.753 122.820 0.002 0.000 1.898 18 A HA -0.107 1.575 4.320 -4.397 0.000 0.216 18 A C 2.134 179.720 177.584 0.003 0.000 1.181 18 A CA 1.189 53.228 52.037 0.003 0.000 0.620 18 A CB -0.406 18.594 19.000 -0.001 0.000 0.819 18 A HN 0.330 nan 8.150 nan 0.000 0.442 19 I N -0.188 120.379 120.570 -0.004 0.000 2.142 19 I HA -0.292 1.240 4.170 -4.397 0.000 0.240 19 I C 3.016 179.124 176.117 -0.016 0.000 1.078 19 I CA 1.127 62.417 61.300 -0.016 0.000 1.343 19 I CB -0.441 37.544 38.000 -0.026 0.000 1.046 19 I HN 0.354 nan 8.210 nan 0.000 0.405 20 A N 0.520 123.339 122.820 -0.001 0.000 1.908 20 A HA -0.179 1.503 4.320 -4.397 0.000 0.218 20 A C 2.448 180.056 177.584 0.040 0.000 1.181 20 A CA 2.008 54.053 52.037 0.013 0.000 0.627 20 A CB -1.069 17.944 19.000 0.021 0.000 0.818 20 A HN 0.255 nan 8.150 nan 0.000 0.445 21 V N 0.117 120.050 119.914 0.032 0.000 2.287 21 V HA -0.283 1.199 4.120 -4.397 0.000 0.248 21 V C 2.513 178.659 176.094 0.086 0.000 1.053 21 V CA 2.397 64.730 62.300 0.055 0.000 1.027 21 V CB -0.623 31.218 31.823 0.030 0.000 0.646 21 V HN 0.526 nan 8.190 nan 0.000 0.447 22 K N -0.538 119.892 120.400 0.050 0.000 2.097 22 K HA -0.051 1.631 4.320 -4.397 0.000 0.205 22 K C 2.141 178.777 176.600 0.060 0.000 1.050 22 K CA 1.094 57.410 56.287 0.048 0.000 0.938 22 K CB -0.259 32.256 32.500 0.026 0.000 0.718 22 K HN 0.365 nan 8.250 nan 0.000 0.442 23 L N 0.221 121.462 121.223 0.030 0.000 2.012 23 L HA -0.252 1.451 4.340 -4.397 0.000 0.210 23 L C 2.718 179.697 176.870 0.181 0.000 1.073 23 L CA 1.418 56.268 54.840 0.018 0.000 0.748 23 L CB -0.651 41.304 42.059 -0.173 0.000 0.891 23 L HN 0.387 nan 8.230 nan 0.000 0.431 24 H N 0.168 119.274 119.070 0.060 0.000 2.352 24 H HA -0.200 1.718 4.556 -4.397 0.000 0.299 24 H C 2.206 177.563 175.328 0.049 0.000 1.097 24 H CA 1.936 58.016 56.048 0.054 0.000 1.311 24 H CB 0.238 30.013 29.762 0.023 0.000 1.377 24 H HN 0.455 nan 8.280 nan 0.000 0.504 25 Q N -0.597 119.259 119.800 0.093 0.000 2.224 25 Q HA -0.076 1.626 4.340 -4.397 0.000 0.203 25 Q C 1.993 177.996 176.000 0.005 0.000 0.970 25 Q CA 1.621 57.444 55.803 0.033 0.000 0.865 25 Q CB 0.230 29.005 28.738 0.062 0.000 0.922 25 Q HN 0.391 nan 8.270 nan 0.000 0.445 26 T N -1.198 113.389 114.554 0.055 0.000 3.072 26 T HA 0.042 1.754 4.350 -4.397 0.000 0.266 26 T C 1.096 175.790 174.700 -0.009 0.000 1.127 26 T CA 0.981 63.123 62.100 0.071 0.000 1.107 26 T CB 0.177 69.161 68.868 0.193 0.000 0.910 26 T HN 0.589 nan 8.240 nan 0.000 0.513 27 G N 0.020 108.777 108.800 -0.071 0.000 2.175 27 G HA2 -0.177 1.145 3.960 -4.397 0.000 0.182 27 G HA3 -0.177 1.145 3.960 -4.397 0.000 0.182 27 G C -0.161 174.589 174.900 -0.250 0.000 1.003 27 G CA -0.757 44.226 45.100 -0.195 0.000 0.666 27 G HN 0.475 nan 8.290 nan 0.000 0.506 28 Y N 1.271 121.469 120.300 -0.169 0.000 2.309 28 Y HA 0.603 2.513 4.550 -4.402 0.000 0.327 28 Y C 1.481 177.260 175.900 -0.201 0.000 1.172 28 Y CA -0.292 57.714 58.100 -0.157 0.000 1.280 28 Y CB 0.627 39.033 38.460 -0.089 0.000 1.234 28 Y HN 0.103 nan 8.280 nan 0.000 0.512 29 R N 1.398 121.788 120.500 -0.183 0.000 2.490 29 R HA 0.555 2.257 4.340 -4.397 0.000 0.278 29 R C -1.276 174.852 176.300 -0.287 0.000 1.069 29 R CA -0.598 55.221 56.100 -0.468 0.000 1.080 29 R CB 0.785 30.340 30.300 -1.242 0.000 1.030 29 R HN 0.358 nan 8.270 nan 0.000 0.491 30 V N 2.756 122.605 119.914 -0.108 0.000 2.638 30 V HA 0.246 1.728 4.120 -4.397 0.000 0.306 30 V C -0.316 175.972 176.094 0.324 0.000 1.052 30 V CA -0.963 61.411 62.300 0.123 0.000 0.885 30 V CB 2.075 33.965 31.823 0.112 0.000 0.999 30 V HN 0.442 nan 8.190 nan 0.000 0.424 31 V N 5.831 125.935 119.914 0.317 0.000 2.406 31 V HA 0.398 1.880 4.120 -4.397 0.000 0.272 31 V C 0.065 176.272 176.094 0.189 0.000 1.043 31 V CA -0.187 62.275 62.300 0.270 0.000 0.915 31 V CB 1.291 33.245 31.823 0.219 0.000 0.988 31 V HN 0.689 nan 8.190 nan 0.000 0.466 32 I N 5.848 126.522 120.570 0.175 0.000 2.282 32 I HA 0.230 1.762 4.170 -4.397 0.000 0.290 32 I C 0.565 176.808 176.117 0.209 0.000 1.090 32 I CA -0.140 61.254 61.300 0.157 0.000 1.231 32 I CB 0.064 38.129 38.000 0.108 0.000 1.434 32 I HN 0.668 nan 8.210 nan 0.000 0.487 33 H N 8.037 127.187 119.070 0.133 0.000 2.582 33 H HA 0.283 2.201 4.556 -4.397 0.000 0.345 33 H C -1.442 174.013 175.328 0.211 0.000 1.104 33 H CA -0.027 56.095 56.048 0.123 0.000 1.390 33 H CB 1.128 30.922 29.762 0.054 0.000 1.461 33 H HN 0.583 nan 8.280 nan 0.000 0.551 34 Y N 1.955 121.721 120.300 -0.890 0.000 2.670 34 Y HA 0.259 2.170 4.550 -4.398 0.000 0.334 34 Y C 0.056 175.658 175.900 -0.498 0.000 1.185 34 Y CA -0.890 56.851 58.100 -0.598 0.000 1.053 34 Y CB 1.158 39.494 38.460 -0.206 0.000 1.298 34 Y HN 0.710 nan 8.280 nan 0.000 0.459 35 H N -0.045 118.891 119.070 -0.222 0.000 2.311 35 H HA 0.305 2.223 4.556 -4.397 0.000 0.289 35 H C 0.038 175.396 175.328 0.051 0.000 1.022 35 H CA 0.370 56.338 56.048 -0.133 0.000 1.416 35 H CB 0.723 30.496 29.762 0.019 0.000 1.480 35 H HN 0.736 nan 8.280 nan 0.000 0.609 36 N N 0.151 118.879 118.700 0.046 0.000 2.210 36 N HA 0.056 2.159 4.740 -4.397 0.000 0.203 36 N C -0.094 175.471 175.510 0.091 0.000 1.175 36 N CA 0.158 53.197 53.050 -0.019 0.000 0.894 36 N CB 1.171 39.549 38.487 -0.183 0.000 1.041 36 N HN 0.010 nan 8.380 nan 0.000 0.506 37 S N 1.282 117.065 115.700 0.138 0.000 3.513 37 S HA 0.322 2.154 4.470 -4.397 0.000 0.209 37 S C 1.451 175.854 174.600 -0.329 0.000 1.446 37 S CA -0.327 57.850 58.200 -0.038 0.000 1.150 37 S CB 0.275 63.463 63.200 -0.019 0.000 1.266 37 S HN 0.321 nan 8.310 nan 0.000 0.502 38 A N 1.758 124.344 122.820 -0.390 0.000 1.883 38 A HA -0.187 1.496 4.320 -4.397 0.000 0.217 38 A C 2.070 179.380 177.584 -0.456 0.000 1.186 38 A CA 1.532 53.123 52.037 -0.745 0.000 0.624 38 A CB -0.382 18.493 19.000 -0.209 0.000 0.822 38 A HN 0.608 nan 8.150 nan 0.000 0.444 39 E N -0.499 119.558 120.200 -0.238 0.000 2.051 39 E HA -0.127 1.585 4.350 -4.397 0.000 0.192 39 E C 2.224 178.728 176.600 -0.161 0.000 0.991 39 E CA 0.991 57.296 56.400 -0.158 0.000 0.799 39 E CB -0.228 29.414 29.700 -0.096 0.000 0.748 39 E HN 0.567 nan 8.360 nan 0.000 0.449 40 A N 0.982 123.705 122.820 -0.163 0.000 1.930 40 A HA -0.074 1.608 4.320 -4.397 0.000 0.217 40 A C 2.321 179.812 177.584 -0.156 0.000 1.175 40 A CA 1.642 53.602 52.037 -0.128 0.000 0.627 40 A CB -0.593 18.353 19.000 -0.090 0.000 0.815 40 A HN 0.382 nan 8.150 nan 0.000 0.443 41 A N -0.584 122.075 122.820 -0.269 0.000 1.902 41 A HA 0.018 1.700 4.320 -4.397 0.000 0.217 41 A C 2.244 179.720 177.584 -0.181 0.000 1.181 41 A CA 1.749 53.633 52.037 -0.256 0.000 0.623 41 A CB -0.909 17.781 19.000 -0.516 0.000 0.818 41 A HN 0.346 nan 8.150 nan 0.000 0.443 42 V N 0.638 120.422 119.914 -0.216 0.000 2.261 42 V HA -0.235 1.248 4.120 -4.397 0.000 0.246 42 V C 3.055 179.100 176.094 -0.083 0.000 1.047 42 V CA 2.475 64.701 62.300 -0.123 0.000 1.015 42 V CB -0.801 30.951 31.823 -0.118 0.000 0.642 42 V HN 0.820 nan 8.190 nan 0.000 0.446 43 S N 0.027 115.674 115.700 -0.087 0.000 2.399 43 S HA -0.185 1.647 4.470 -4.397 0.000 0.231 43 S C 1.987 176.552 174.600 -0.058 0.000 1.022 43 S CA 1.695 59.858 58.200 -0.062 0.000 0.983 43 S CB -0.493 62.672 63.200 -0.057 0.000 0.803 43 S HN 0.382 nan 8.310 nan 0.000 0.480 44 L N 2.252 123.435 121.223 -0.066 0.000 2.017 44 L HA 0.146 1.848 4.340 -4.397 0.000 0.208 44 L C 2.735 179.562 176.870 -0.072 0.000 1.073 44 L CA 1.935 56.737 54.840 -0.063 0.000 0.745 44 L CB -1.496 40.530 42.059 -0.055 0.000 0.894 44 L HN 0.367 nan 8.230 nan 0.000 0.432 45 A N -0.724 122.062 122.820 -0.057 0.000 1.908 45 A HA -0.240 1.442 4.320 -4.397 0.000 0.218 45 A C 1.985 179.543 177.584 -0.045 0.000 1.181 45 A CA 1.979 53.991 52.037 -0.042 0.000 0.627 45 A CB -0.930 18.067 19.000 -0.004 0.000 0.818 45 A HN 0.554 nan 8.150 nan 0.000 0.445 46 D N -0.652 119.725 120.400 -0.037 0.000 2.084 46 D HA -0.159 1.843 4.640 -4.397 0.000 0.194 46 D C 1.907 178.188 176.300 -0.032 0.000 0.990 46 D CA 1.468 55.452 54.000 -0.026 0.000 0.826 46 D CB -0.465 40.321 40.800 -0.024 0.000 0.971 46 D HN 0.688 nan 8.370 nan 0.000 0.453 47 E N 0.253 120.426 120.200 -0.044 0.000 2.058 47 E HA -0.166 1.546 4.350 -4.397 0.000 0.194 47 E C 2.273 178.836 176.600 -0.062 0.000 0.997 47 E CA 0.708 57.083 56.400 -0.042 0.000 0.801 47 E CB -0.095 29.578 29.700 -0.044 0.000 0.746 47 E HN 0.238 nan 8.360 nan 0.000 0.450 48 L N 0.800 121.937 121.223 -0.143 0.000 2.093 48 L HA -0.155 1.547 4.340 -4.397 0.000 0.208 48 L C 2.199 178.991 176.870 -0.130 0.000 1.085 48 L CA 0.717 55.364 54.840 -0.323 0.000 0.755 48 L CB -0.447 41.205 42.059 -0.678 0.000 0.904 48 L HN 0.143 nan 8.230 nan 0.000 0.435 49 N N 0.226 118.895 118.700 -0.051 0.000 2.396 49 N HA -0.120 1.982 4.740 -4.397 0.000 0.180 49 N C 1.690 177.227 175.510 0.044 0.000 1.028 49 N CA 0.894 53.963 53.050 0.033 0.000 0.893 49 N CB 0.044 38.553 38.487 0.035 0.000 0.967 49 N HN 0.365 nan 8.380 nan 0.000 0.440 50 K N 0.587 121.002 120.400 0.026 0.000 2.103 50 K HA -0.079 1.603 4.320 -4.397 0.000 0.204 50 K C 1.684 178.313 176.600 0.048 0.000 1.052 50 K CA 0.738 57.043 56.287 0.029 0.000 0.945 50 K CB 0.123 32.633 32.500 0.016 0.000 0.722 50 K HN -0.038 nan 8.250 nan 0.000 0.443 51 E N 0.785 121.029 120.200 0.074 0.000 2.031 51 E HA -0.047 1.665 4.350 -4.397 0.000 0.193 51 E C -0.090 176.576 176.600 0.109 0.000 0.994 51 E CA 1.364 57.830 56.400 0.109 0.000 0.800 51 E CB 0.331 30.145 29.700 0.191 0.000 0.752 51 E HN 0.031 nan 8.360 nan 0.000 0.447 52 R N -0.266 120.329 120.500 0.158 0.000 2.502 52 R HA 0.367 2.069 4.340 -4.397 0.000 0.298 52 R C -0.992 175.377 176.300 0.115 0.000 1.018 52 R CA -0.392 55.770 56.100 0.104 0.000 0.899 52 R CB 2.059 32.393 30.300 0.057 0.000 1.181 52 R HN -0.079 nan 8.270 nan 0.000 0.444 53 S N 2.770 118.515 115.700 0.075 0.000 2.549 53 S HA 0.001 1.833 4.470 -4.397 0.000 0.286 53 S C 0.547 175.204 174.600 0.095 0.000 1.314 53 S CA 0.060 58.305 58.200 0.074 0.000 1.062 53 S CB 0.112 63.343 63.200 0.053 0.000 0.865 53 S HN 0.712 nan 8.310 nan 0.000 0.498 54 N N 0.986 119.755 118.700 0.115 0.000 2.740 54 N HA -0.153 1.949 4.740 -4.397 0.000 0.248 54 N C 0.585 176.238 175.510 0.238 0.000 1.062 54 N CA 1.164 54.313 53.050 0.165 0.000 0.704 54 N CB -1.706 36.864 38.487 0.138 0.000 0.968 54 N HN 0.850 nan 8.380 nan 0.000 0.547 55 T N -4.309 110.372 114.554 0.213 0.000 3.010 55 T HA 0.550 2.262 4.350 -4.397 0.000 0.257 55 T C 0.483 175.298 174.700 0.191 0.000 1.020 55 T CA 0.467 62.659 62.100 0.153 0.000 0.938 55 T CB 0.866 69.860 68.868 0.210 0.000 1.049 55 T HN 0.481 nan 8.240 nan 0.000 0.522 56 A N 1.402 124.384 122.820 0.269 0.000 2.422 56 A HA 0.808 2.490 4.320 -4.397 0.000 0.302 56 A C -0.568 177.169 177.584 0.255 0.000 1.041 56 A CA -0.756 51.430 52.037 0.248 0.000 0.708 56 A CB 1.842 20.857 19.000 0.025 0.000 1.257 56 A HN 0.898 nan 8.150 nan 0.000 0.414 57 V N 0.203 120.275 119.914 0.264 0.000 3.040 57 V HA 0.935 2.418 4.120 -4.397 0.000 0.312 57 V C -0.026 176.142 176.094 0.124 0.000 1.115 57 V CA -0.539 61.837 62.300 0.126 0.000 0.998 57 V CB 1.159 32.982 31.823 0.001 0.000 1.042 57 V HN 1.710 nan 8.190 nan 0.000 0.433 58 V N -0.436 119.543 119.914 0.109 0.000 2.850 58 V HA 0.889 2.371 4.120 -4.397 0.000 0.315 58 V C -0.108 176.085 176.094 0.166 0.000 1.064 58 V CA -0.357 62.044 62.300 0.169 0.000 0.979 58 V CB 1.243 33.185 31.823 0.198 0.000 1.039 58 V HN 1.760 nan 8.190 nan 0.000 0.452 59 C N 4.868 124.279 119.300 0.184 0.000 2.620 59 C HA 0.461 2.283 4.460 -4.397 0.000 0.356 59 C C -0.508 174.425 174.990 -0.096 0.000 1.082 59 C CA -0.311 58.757 59.018 0.084 0.000 1.293 59 C CB 0.933 28.734 27.740 0.102 0.000 1.836 59 C HN 1.131 nan 8.230 nan 0.000 0.453 60 Q N 3.282 122.915 119.800 -0.278 0.000 2.288 60 Q HA 0.666 2.368 4.340 -4.397 0.000 0.254 60 Q C -0.432 175.450 176.000 -0.197 0.000 0.932 60 Q CA 0.414 55.837 55.803 -0.632 0.000 0.902 60 Q CB 1.704 30.070 28.738 -0.621 0.000 1.203 60 Q HN 1.144 nan 8.270 nan 0.000 0.415 61 A N 3.764 126.520 122.820 -0.106 0.000 2.547 61 A HA 0.240 1.923 4.320 -4.397 0.000 0.298 61 A C -1.436 176.192 177.584 0.074 0.000 1.062 61 A CA -0.801 51.269 52.037 0.056 0.000 0.748 61 A CB 1.136 20.194 19.000 0.097 0.000 1.288 61 A HN 0.685 nan 8.150 nan 0.000 0.396 62 D N 1.982 122.333 120.400 -0.081 0.000 2.348 62 D HA 0.340 2.342 4.640 -4.397 0.000 0.253 62 D C 0.471 176.638 176.300 -0.222 0.000 1.161 62 D CA -0.015 53.735 54.000 -0.416 0.000 0.876 62 D CB 0.804 41.438 40.800 -0.276 0.000 1.160 62 D HN 0.421 nan 8.370 nan 0.000 0.459 63 L N 2.925 124.008 121.223 -0.232 0.000 2.653 63 L HA 0.113 1.815 4.340 -4.397 0.000 0.231 63 L C 0.697 177.527 176.870 -0.067 0.000 1.153 63 L CA -0.121 54.651 54.840 -0.114 0.000 0.933 63 L CB -0.108 41.892 42.059 -0.098 0.000 1.175 63 L HN 0.282 nan 8.230 nan 0.000 0.473 64 T N 0.538 115.049 114.554 -0.072 0.000 2.940 64 T HA -0.076 1.636 4.350 -4.397 0.000 0.309 64 T C 0.557 175.255 174.700 -0.004 0.000 1.056 64 T CA -0.065 62.027 62.100 -0.013 0.000 1.137 64 T CB 0.440 69.312 68.868 0.007 0.000 0.976 64 T HN 0.243 nan 8.240 nan 0.000 0.547 65 N N 2.021 120.727 118.700 0.011 0.000 2.411 65 N HA 0.110 2.212 4.740 -4.397 0.000 0.265 65 N C -0.100 175.418 175.510 0.013 0.000 1.266 65 N CA 0.044 53.101 53.050 0.013 0.000 0.889 65 N CB 0.276 38.771 38.487 0.013 0.000 1.069 65 N HN 0.799 nan 8.380 nan 0.000 0.476 66 S N 2.140 117.847 115.700 0.012 0.000 2.703 66 S HA 0.135 1.967 4.470 -4.397 0.000 0.273 66 S C 0.642 175.250 174.600 0.013 0.000 1.178 66 S CA -0.809 57.398 58.200 0.012 0.000 0.838 66 S CB 0.518 63.725 63.200 0.011 0.000 1.178 66 S HN 0.676 nan 8.310 nan 0.000 0.494 67 N N 0.720 119.427 118.700 0.012 0.000 2.381 67 N HA -0.111 1.991 4.740 -4.397 0.000 0.182 67 N C 1.555 177.071 175.510 0.010 0.000 1.025 67 N CA 1.739 54.796 53.050 0.012 0.000 0.888 67 N CB -0.965 37.528 38.487 0.010 0.000 0.965 67 N HN 1.102 nan 8.380 nan 0.000 0.438 68 V N -3.141 116.778 119.914 0.008 0.000 3.647 68 V HA 0.233 1.715 4.120 -4.397 0.000 0.279 68 V C 1.998 178.092 176.094 0.001 0.000 1.314 68 V CA -0.086 62.217 62.300 0.004 0.000 1.125 68 V CB -0.700 31.125 31.823 0.004 0.000 0.907 68 V HN 0.085 nan 8.190 nan 0.000 0.434 69 L N 1.650 122.874 121.223 0.003 0.000 2.042 69 L HA 0.073 1.775 4.340 -4.397 0.000 0.210 69 L C -0.018 176.852 176.870 -0.001 0.000 1.076 69 L CA 2.510 57.349 54.840 -0.002 0.000 0.749 69 L CB -1.597 40.465 42.059 0.005 0.000 0.893 69 L HN 0.273 nan 8.230 nan 0.000 0.432 70 P HA -0.182 nan 4.420 nan 0.000 0.216 70 P C 1.563 178.857 177.300 -0.011 0.000 1.153 70 P CA 2.138 65.240 63.100 0.003 0.000 0.858 70 P CB -0.208 31.501 31.700 0.014 0.000 0.789 71 A N -0.657 122.159 122.820 -0.008 0.000 1.902 71 A HA -0.170 1.512 4.320 -4.397 0.000 0.217 71 A C 2.337 179.914 177.584 -0.012 0.000 1.181 71 A CA 2.192 54.223 52.037 -0.010 0.000 0.623 71 A CB -1.552 17.444 19.000 -0.007 0.000 0.818 71 A HN 0.134 nan 8.150 nan 0.000 0.443 72 S N -0.684 115.008 115.700 -0.013 0.000 2.370 72 S HA -0.220 1.612 4.470 -4.397 0.000 0.226 72 S C 1.915 176.500 174.600 -0.026 0.000 1.033 72 S CA 1.553 59.743 58.200 -0.017 0.000 1.011 72 S CB -0.754 62.432 63.200 -0.023 0.000 0.852 72 S HN 0.716 nan 8.310 nan 0.000 0.457 73 C N 1.303 120.583 119.300 -0.034 0.000 2.457 73 C HA 0.053 1.875 4.460 -4.397 0.000 0.278 73 C C 2.661 177.638 174.990 -0.021 0.000 1.309 73 C CA 0.143 59.135 59.018 -0.043 0.000 1.735 73 C CB -1.096 26.614 27.740 -0.049 0.000 1.992 73 C HN 0.642 nan 8.230 nan 0.000 0.493 74 E N 0.916 121.103 120.200 -0.020 0.000 2.110 74 E HA -0.258 1.454 4.350 -4.397 0.000 0.193 74 E C 2.044 178.646 176.600 0.004 0.000 0.988 74 E CA 1.330 57.721 56.400 -0.015 0.000 0.804 74 E CB -0.026 29.658 29.700 -0.026 0.000 0.745 74 E HN 0.613 nan 8.360 nan 0.000 0.458 75 E N 0.609 120.811 120.200 0.003 0.000 2.152 75 E HA -0.110 1.602 4.350 -4.397 0.000 0.192 75 E C 1.823 178.442 176.600 0.033 0.000 0.983 75 E CA 0.818 57.227 56.400 0.014 0.000 0.818 75 E CB -0.192 29.512 29.700 0.006 0.000 0.758 75 E HN 0.324 nan 8.360 nan 0.000 0.467 76 I N 0.422 121.008 120.570 0.028 0.000 2.179 76 I HA -0.242 1.291 4.170 -4.397 0.000 0.242 76 I C 1.890 178.057 176.117 0.084 0.000 1.088 76 I CA 0.640 61.967 61.300 0.045 0.000 1.357 76 I CB -0.246 37.752 38.000 -0.004 0.000 1.051 76 I HN 0.204 nan 8.210 nan 0.000 0.409 77 I N 0.730 121.360 120.570 0.100 0.000 2.202 77 I HA -0.240 1.292 4.170 -4.397 0.000 0.242 77 I C 2.210 178.483 176.117 0.261 0.000 1.091 77 I CA 1.487 62.899 61.300 0.187 0.000 1.368 77 I CB -1.610 36.500 38.000 0.184 0.000 1.058 77 I HN 0.293 nan 8.210 nan 0.000 0.410 78 N N 1.102 119.899 118.700 0.162 0.000 2.094 78 N HA -0.149 1.953 4.740 -4.397 0.000 0.191 78 N C 2.019 177.618 175.510 0.149 0.000 1.023 78 N CA 1.538 54.677 53.050 0.148 0.000 0.857 78 N CB -0.378 38.136 38.487 0.045 0.000 1.013 78 N HN 0.241 nan 8.380 nan 0.000 0.426 79 S N -0.084 115.669 115.700 0.089 0.000 2.370 79 S HA -0.154 1.678 4.470 -4.397 0.000 0.226 79 S C 2.266 176.856 174.600 -0.017 0.000 1.033 79 S CA 0.912 59.129 58.200 0.028 0.000 1.011 79 S CB -0.647 62.568 63.200 0.026 0.000 0.852 79 S HN 0.543 nan 8.310 nan 0.000 0.457 80 C N 0.908 120.235 119.300 0.044 0.000 2.429 80 C HA -0.053 1.769 4.460 -4.397 0.000 0.277 80 C C 2.245 177.188 174.990 -0.078 0.000 1.262 80 C CA 0.528 59.550 59.018 0.006 0.000 1.733 80 C CB -1.682 26.090 27.740 0.054 0.000 2.010 80 C HN 0.574 nan 8.230 nan 0.000 0.483 81 F N 0.835 120.792 119.950 0.013 0.000 2.234 81 F HA -0.010 1.880 4.527 -4.396 0.000 0.299 81 F C 2.700 178.478 175.800 -0.037 0.000 1.087 81 F CA 1.531 59.532 58.000 0.002 0.000 1.340 81 F CB -0.369 38.624 39.000 -0.013 0.000 1.031 81 F HN 0.163 nan 8.300 nan 0.000 0.500 82 R N -0.296 120.255 120.500 0.085 0.000 2.075 82 R HA 0.010 1.712 4.340 -4.397 0.000 0.226 82 R C 2.457 178.686 176.300 -0.120 0.000 1.114 82 R CA 0.958 57.057 56.100 -0.001 0.000 0.972 82 R CB -0.656 29.635 30.300 -0.014 0.000 0.869 82 R HN 0.237 nan 8.270 nan 0.000 0.437 83 A N 0.374 123.010 122.820 -0.306 0.000 1.877 83 A HA -0.113 1.569 4.320 -4.397 0.000 0.216 83 A C 1.502 178.740 177.584 -0.576 0.000 1.186 83 A CA 1.332 52.959 52.037 -0.683 0.000 0.620 83 A CB -0.264 17.901 19.000 -1.392 0.000 0.822 83 A HN 0.337 nan 8.150 nan 0.000 0.443 84 F N -2.914 117.037 119.950 0.002 0.000 2.817 84 F HA 0.396 2.286 4.527 -4.395 0.000 0.333 84 F C 1.636 177.416 175.800 -0.034 0.000 1.085 84 F CA 0.294 58.281 58.000 -0.022 0.000 1.170 84 F CB 0.758 39.733 39.000 -0.041 0.000 1.066 84 F HN 0.385 nan 8.300 nan 0.000 0.564 85 G N 2.187 111.051 108.800 0.107 0.000 2.148 85 G HA2 -0.281 1.041 3.960 -4.397 0.000 0.254 85 G HA3 -0.281 1.041 3.960 -4.397 0.000 0.254 85 G C 0.108 175.052 174.900 0.073 0.000 0.981 85 G CA 0.357 45.532 45.100 0.124 0.000 0.670 85 G HN 0.547 nan 8.290 nan 0.000 0.528 86 R N -2.495 117.883 120.500 -0.204 0.000 2.728 86 R HA 0.638 2.340 4.340 -4.397 0.000 0.274 86 R C -1.527 174.309 176.300 -0.773 0.000 1.032 86 R CA -0.450 55.375 56.100 -0.457 0.000 0.866 86 R CB 0.766 30.991 30.300 -0.125 0.000 1.263 86 R HN 0.793 nan 8.270 nan 0.000 0.475 87 C N 1.808 120.665 119.300 -0.738 0.000 2.781 87 C HA 0.402 2.224 4.460 -4.397 0.000 0.348 87 C C -0.466 174.507 174.990 -0.027 0.000 1.051 87 C CA -0.328 58.471 59.018 -0.365 0.000 1.347 87 C CB 0.323 27.787 27.740 -0.459 0.000 1.846 87 C HN 1.020 nan 8.230 nan 0.000 0.473 88 D N 2.240 122.722 120.400 0.137 0.000 2.355 88 D HA 0.223 2.225 4.640 -4.397 0.000 0.206 88 D C 0.079 176.606 176.300 0.379 0.000 1.010 88 D CA 0.564 54.711 54.000 0.244 0.000 0.875 88 D CB 0.600 41.516 40.800 0.194 0.000 0.966 88 D HN 0.359 nan 8.370 nan 0.000 0.512 89 V N 1.284 121.370 119.914 0.287 0.000 2.686 89 V HA 0.394 1.876 4.120 -4.397 0.000 0.306 89 V C -1.546 174.514 176.094 -0.057 0.000 1.065 89 V CA -0.993 61.334 62.300 0.045 0.000 0.894 89 V CB 2.634 34.392 31.823 -0.108 0.000 1.004 89 V HN -0.034 nan 8.190 nan 0.000 0.424 90 L N 6.426 127.450 121.223 -0.333 0.000 2.325 90 L HA 0.757 2.459 4.340 -4.397 0.000 0.281 90 L C -0.832 175.890 176.870 -0.247 0.000 1.004 90 L CA -0.087 54.566 54.840 -0.312 0.000 0.823 90 L CB 1.851 43.577 42.059 -0.554 0.000 1.236 90 L HN 0.419 nan 8.230 nan 0.000 0.415 91 V N 5.225 125.047 119.914 -0.153 0.000 2.334 91 V HA 0.432 1.914 4.120 -4.397 0.000 0.281 91 V C -0.122 175.919 176.094 -0.089 0.000 1.016 91 V CA -0.705 61.522 62.300 -0.121 0.000 0.832 91 V CB 1.112 32.877 31.823 -0.097 0.000 0.999 91 V HN 0.712 nan 8.190 nan 0.000 0.439 92 N N 4.122 122.766 118.700 -0.093 0.000 2.482 92 N HA 0.113 2.215 4.740 -4.397 0.000 0.242 92 N C 0.662 176.148 175.510 -0.041 0.000 1.100 92 N CA 0.127 53.135 53.050 -0.069 0.000 0.946 92 N CB 0.994 39.437 38.487 -0.074 0.000 1.227 92 N HN 0.799 nan 8.380 nan 0.000 0.508 93 N N 1.449 120.140 118.700 -0.015 0.000 2.445 93 N HA 0.067 2.169 4.740 -4.397 0.000 0.204 93 N C 0.180 175.713 175.510 0.039 0.000 1.098 93 N CA -0.196 52.859 53.050 0.007 0.000 0.859 93 N CB 0.307 38.803 38.487 0.016 0.000 1.249 93 N HN 0.387 nan 8.380 nan 0.000 0.462 94 A N 0.202 123.060 122.820 0.062 0.000 2.531 94 A HA 0.417 2.099 4.320 -4.397 0.000 0.236 94 A C -0.023 177.616 177.584 0.092 0.000 1.062 94 A CA 0.372 52.473 52.037 0.107 0.000 0.760 94 A CB 0.006 19.096 19.000 0.151 0.000 0.995 94 A HN 0.259 nan 8.150 nan 0.000 0.501 95 S N 0.246 116.025 115.700 0.131 0.000 2.592 95 S HA 0.591 2.423 4.470 -4.397 0.000 0.275 95 S C -0.498 174.238 174.600 0.227 0.000 1.169 95 S CA 0.104 58.402 58.200 0.164 0.000 0.958 95 S CB 0.985 64.289 63.200 0.173 0.000 1.095 95 S HN 1.863 nan 8.310 nan 0.000 0.471 96 A N 3.435 126.401 122.820 0.243 0.000 2.304 96 A HA 0.878 2.560 4.320 -4.397 0.000 0.301 96 A C -0.902 176.892 177.584 0.349 0.000 1.132 96 A CA -0.452 51.760 52.037 0.291 0.000 0.819 96 A CB 0.353 19.507 19.000 0.255 0.000 1.094 96 A HN 1.211 nan 8.150 nan 0.000 0.492 97 F N 3.099 123.134 119.950 0.141 0.000 2.787 97 F HA 0.585 2.475 4.527 -4.394 0.000 0.340 97 F C -1.478 174.407 175.800 0.142 0.000 1.232 97 F CA -0.490 57.510 58.000 0.001 0.000 1.051 97 F CB 1.055 39.994 39.000 -0.100 0.000 1.330 97 F HN 0.791 nan 8.300 nan 0.000 0.522 98 Y N 3.695 123.700 120.300 -0.491 0.000 2.702 98 Y HA 0.693 2.605 4.550 -4.396 0.000 0.336 98 Y C -3.263 172.297 175.900 -0.567 0.000 1.203 98 Y CA -2.745 55.059 58.100 -0.495 0.000 1.072 98 Y CB 0.493 38.811 38.460 -0.237 0.000 1.327 98 Y HN 0.272 nan 8.280 nan 0.000 0.456 99 P HA 0.245 nan 4.420 nan 0.000 0.279 99 P C -0.449 176.619 177.300 -0.386 0.000 1.239 99 P CA -0.179 62.291 63.100 -1.050 0.000 0.789 99 P CB 1.399 32.502 31.700 -0.995 0.000 0.933 100 T N -0.843 113.504 114.554 -0.346 0.000 3.317 100 T HA 0.409 2.121 4.350 -4.397 0.000 0.361 100 T C -2.705 171.922 174.700 -0.123 0.000 1.499 100 T CA -2.315 59.703 62.100 -0.138 0.000 1.529 100 T CB -0.170 68.653 68.868 -0.075 0.000 0.997 100 T HN 0.106 nan 8.240 nan 0.000 0.624 101 P HA 0.191 nan 4.420 nan 0.000 0.266 101 P C 0.924 178.197 177.300 -0.045 0.000 1.195 101 P CA -0.432 62.618 63.100 -0.083 0.000 0.768 101 P CB 0.799 32.455 31.700 -0.073 0.000 0.838 102 L N 1.690 122.897 121.223 -0.028 0.000 2.240 102 L HA 0.011 1.713 4.340 -4.397 0.000 0.211 102 L C 1.198 178.061 176.870 -0.013 0.000 1.106 102 L CA 0.768 55.599 54.840 -0.015 0.000 0.793 102 L CB -0.240 41.816 42.059 -0.006 0.000 0.927 102 L HN 0.289 nan 8.230 nan 0.000 0.446 114 K N 2.148 122.501 120.400 -0.077 0.000 2.350 114 K HA 0.414 2.096 4.320 -4.397 0.000 0.279 114 K C 1.232 177.824 176.600 -0.013 0.000 1.027 114 K CA 0.150 56.408 56.287 -0.048 0.000 0.969 114 K CB 0.835 33.295 32.500 -0.067 0.000 0.954 114 K HN 0.349 nan 8.250 nan 0.000 0.474 115 T N -0.901 113.653 114.554 -0.001 0.000 2.906 115 T HA -0.060 1.652 4.350 -4.397 0.000 0.320 115 T C 1.287 176.001 174.700 0.024 0.000 1.088 115 T CA -0.642 61.463 62.100 0.008 0.000 1.120 115 T CB 0.996 69.869 68.868 0.009 0.000 1.000 115 T HN 0.343 nan 8.240 nan 0.000 0.550 116 V N 1.907 121.833 119.914 0.021 0.000 2.490 116 V HA -0.157 1.325 4.120 -4.397 0.000 0.250 116 V C 2.729 178.842 176.094 0.032 0.000 1.061 116 V CA 2.333 64.649 62.300 0.027 0.000 1.064 116 V CB -0.971 30.861 31.823 0.014 0.000 0.670 116 V HN 1.021 nan 8.190 nan 0.000 0.461 117 E N -1.018 119.197 120.200 0.025 0.000 2.204 117 E HA -0.183 1.529 4.350 -4.397 0.000 0.194 117 E C 1.984 178.606 176.600 0.037 0.000 0.989 117 E CA 1.713 58.128 56.400 0.024 0.000 0.824 117 E CB -0.924 28.786 29.700 0.016 0.000 0.756 117 E HN 0.581 nan 8.360 nan 0.000 0.477 118 T N 1.609 116.190 114.554 0.045 0.000 2.857 118 T HA -0.096 1.616 4.350 -4.397 0.000 0.266 118 T C 1.897 176.664 174.700 0.111 0.000 1.048 118 T CA 1.382 63.521 62.100 0.065 0.000 1.139 118 T CB -0.065 68.834 68.868 0.053 0.000 0.874 118 T HN 0.268 nan 8.240 nan 0.000 0.455 119 Q N 0.309 120.185 119.800 0.127 0.000 2.124 119 Q HA -0.057 1.645 4.340 -4.397 0.000 0.202 119 Q C 2.510 178.564 176.000 0.090 0.000 0.977 119 Q CA 1.057 56.972 55.803 0.186 0.000 0.850 119 Q CB -0.334 28.508 28.738 0.173 0.000 0.901 119 Q HN 0.339 nan 8.270 nan 0.000 0.429 120 V N 1.075 121.022 119.914 0.055 0.000 2.244 120 V HA -0.289 1.193 4.120 -4.397 0.000 0.244 120 V C 2.345 178.457 176.094 0.031 0.000 1.042 120 V CA 1.832 64.148 62.300 0.026 0.000 1.006 120 V CB -1.126 30.706 31.823 0.015 0.000 0.641 120 V HN 0.416 nan 8.190 nan 0.000 0.446 121 A N -0.321 122.524 122.820 0.041 0.000 1.903 121 A HA -0.326 1.357 4.320 -4.397 0.000 0.219 121 A C 2.168 179.783 177.584 0.051 0.000 1.191 121 A CA 2.512 54.573 52.037 0.040 0.000 0.638 121 A CB -0.531 18.495 19.000 0.044 0.000 0.823 121 A HN 0.684 nan 8.150 nan 0.000 0.451 122 E N -0.759 119.494 120.200 0.088 0.000 2.060 122 E HA 0.028 1.740 4.350 -4.397 0.000 0.189 122 E C 2.038 178.683 176.600 0.076 0.000 0.974 122 E CA 0.809 57.277 56.400 0.114 0.000 0.808 122 E CB -0.204 29.632 29.700 0.226 0.000 0.768 122 E HN 0.585 nan 8.360 nan 0.000 0.453 123 L N 0.848 122.088 121.223 0.028 0.000 2.156 123 L HA -0.124 1.579 4.340 -4.397 0.000 0.208 123 L C 2.140 179.004 176.870 -0.009 0.000 1.095 123 L CA 0.458 55.284 54.840 -0.024 0.000 0.770 123 L CB -0.058 41.930 42.059 -0.118 0.000 0.914 123 L HN 0.202 nan 8.230 nan 0.000 0.439 124 I N -0.748 119.818 120.570 -0.006 0.000 2.628 124 I HA 0.012 1.545 4.170 -4.397 0.000 0.255 124 I C 2.593 178.706 176.117 -0.008 0.000 1.119 124 I CA 1.151 62.441 61.300 -0.017 0.000 1.448 124 I CB -1.851 36.137 38.000 -0.020 0.000 1.133 124 I HN 0.137 nan 8.210 nan 0.000 0.438 125 G N 1.411 110.215 108.800 0.007 0.000 2.480 125 G HA2 -0.314 1.008 3.960 -4.397 0.000 0.216 125 G HA3 -0.314 1.008 3.960 -4.397 0.000 0.216 125 G C 1.747 176.652 174.900 0.009 0.000 1.200 125 G CA 2.048 47.154 45.100 0.011 0.000 0.782 125 G HN 0.445 nan 8.290 nan 0.000 0.554 126 T N -1.582 112.981 114.554 0.016 0.000 2.904 126 T HA -0.014 1.698 4.350 -4.397 0.000 0.267 126 T C 2.068 176.775 174.700 0.011 0.000 1.059 126 T CA 1.438 63.547 62.100 0.015 0.000 1.137 126 T CB -0.230 68.666 68.868 0.048 0.000 0.879 126 T HN 0.192 nan 8.240 nan 0.000 0.467 127 N N 1.041 119.744 118.700 0.005 0.000 2.376 127 N HA 0.241 2.343 4.740 -4.397 0.000 0.177 127 N C 1.711 177.199 175.510 -0.036 0.000 1.024 127 N CA 1.200 54.234 53.050 -0.026 0.000 0.893 127 N CB 0.185 38.628 38.487 -0.073 0.000 0.980 127 N HN 0.660 nan 8.380 nan 0.000 0.439 128 A N -0.165 122.643 122.820 -0.020 0.000 1.853 128 A HA 0.205 1.887 4.320 -4.397 0.000 0.204 128 A C 1.661 179.266 177.584 0.034 0.000 1.724 128 A CA -0.084 51.947 52.037 -0.010 0.000 1.105 128 A CB 0.143 19.123 19.000 -0.035 0.000 1.101 128 A HN -0.040 nan 8.150 nan 0.000 0.495 129 I N 1.099 121.688 120.570 0.030 0.000 2.286 129 I HA -0.050 1.482 4.170 -4.397 0.000 0.245 129 I C 2.863 179.061 176.117 0.134 0.000 1.104 129 I CA 1.453 62.801 61.300 0.081 0.000 1.397 129 I CB -1.668 36.355 38.000 0.038 0.000 1.072 129 I HN 0.322 nan 8.210 nan 0.000 0.417 130 A N 1.784 124.636 122.820 0.055 0.000 1.883 130 A HA -0.123 1.559 4.320 -4.397 0.000 0.217 130 A C 0.270 177.859 177.584 0.009 0.000 1.186 130 A CA 1.764 53.809 52.037 0.014 0.000 0.624 130 A CB -2.090 16.889 19.000 -0.036 0.000 0.822 130 A HN 0.269 nan 8.150 nan 0.000 0.444 131 P HA -0.204 nan 4.420 nan 0.000 0.216 131 P C 1.487 178.811 177.300 0.040 0.000 1.153 131 P CA 1.383 64.486 63.100 0.004 0.000 0.858 131 P CB -0.178 31.524 31.700 0.004 0.000 0.789 132 F N 0.043 119.967 119.950 -0.043 0.000 2.102 132 F HA -0.157 1.731 4.527 -4.398 0.000 0.298 132 F C 1.881 177.668 175.800 -0.022 0.000 1.105 132 F CA 1.504 59.485 58.000 -0.031 0.000 1.239 132 F CB -0.926 38.059 39.000 -0.026 0.000 0.991 132 F HN -0.246 nan 8.300 nan 0.000 0.474 133 L N -0.147 120.973 121.223 -0.173 0.000 2.109 133 L HA -0.181 1.521 4.340 -4.397 0.000 0.207 133 L C 2.484 179.242 176.870 -0.186 0.000 1.086 133 L CA 0.936 55.630 54.840 -0.242 0.000 0.760 133 L CB -0.745 41.295 42.059 -0.031 0.000 0.910 133 L HN 0.232 nan 8.230 nan 0.000 0.437 134 L N -0.746 120.409 121.223 -0.112 0.000 2.046 134 L HA -0.207 1.495 4.340 -4.397 0.000 0.208 134 L C 2.623 179.462 176.870 -0.053 0.000 1.077 134 L CA 1.496 56.295 54.840 -0.069 0.000 0.747 134 L CB -0.856 41.161 42.059 -0.071 0.000 0.896 134 L HN 0.246 nan 8.230 nan 0.000 0.432 135 T N -0.434 114.048 114.554 -0.119 0.000 2.746 135 T HA -0.264 1.448 4.350 -4.397 0.000 0.267 135 T C 1.817 176.462 174.700 -0.092 0.000 1.039 135 T CA 1.694 63.732 62.100 -0.102 0.000 1.142 135 T CB -0.187 68.607 68.868 -0.124 0.000 0.866 135 T HN 0.297 nan 8.240 nan 0.000 0.444 136 M N 1.069 120.513 119.600 -0.261 0.000 2.065 136 M HA -0.151 1.691 4.480 -4.397 0.000 0.259 136 M C 2.355 178.575 176.300 -0.133 0.000 1.069 136 M CA 1.734 56.877 55.300 -0.262 0.000 1.110 136 M CB -0.244 32.096 32.600 -0.435 0.000 1.328 136 M HN 0.101 nan 8.290 nan 0.000 0.405 137 S N 0.265 115.908 115.700 -0.095 0.000 2.368 137 S HA -0.166 1.666 4.470 -4.397 0.000 0.225 137 S C 1.545 176.157 174.600 0.021 0.000 1.030 137 S CA 1.611 59.785 58.200 -0.043 0.000 0.999 137 S CB -0.700 62.490 63.200 -0.017 0.000 0.844 137 S HN 0.629 nan 8.310 nan 0.000 0.459 138 F N 2.384 122.296 119.950 -0.063 0.000 2.126 138 F HA -0.146 1.744 4.527 -4.395 0.000 0.299 138 F C 2.288 178.060 175.800 -0.047 0.000 1.096 138 F CA 1.236 59.231 58.000 -0.008 0.000 1.255 138 F CB -0.541 38.447 39.000 -0.021 0.000 0.997 138 F HN 0.184 nan 8.300 nan 0.000 0.479 139 A N 0.065 122.913 122.820 0.046 0.000 1.897 139 A HA -0.151 1.531 4.320 -4.397 0.000 0.215 139 A C 2.098 179.518 177.584 -0.273 0.000 1.181 139 A CA 1.345 53.293 52.037 -0.148 0.000 0.620 139 A CB -0.723 18.190 19.000 -0.146 0.000 0.821 139 A HN 0.545 nan 8.150 nan 0.000 0.443 140 Q N -0.529 119.150 119.800 -0.203 0.000 2.170 140 Q HA -0.121 1.581 4.340 -4.397 0.000 0.203 140 Q C 1.755 177.629 176.000 -0.211 0.000 0.976 140 Q CA 0.840 56.529 55.803 -0.191 0.000 0.858 140 Q CB -0.303 28.348 28.738 -0.146 0.000 0.907 140 Q HN 0.432 nan 8.270 nan 0.000 0.433 141 R N 0.527 120.881 120.500 -0.244 0.000 2.276 141 R HA 0.058 1.760 4.340 -4.397 0.000 0.203 141 R C 0.767 176.901 176.300 -0.276 0.000 1.017 141 R CA 0.338 56.233 56.100 -0.341 0.000 1.010 141 R CB 0.181 30.226 30.300 -0.425 0.000 0.900 141 R HN 0.318 nan 8.270 nan 0.000 0.469 154 L N 1.446 122.745 121.223 0.126 0.000 2.290 154 L HA 0.637 2.339 4.340 -4.397 0.000 0.284 154 L C 0.681 177.651 176.870 0.167 0.000 1.078 154 L CA -0.217 54.752 54.840 0.214 0.000 0.815 154 L CB 1.151 43.362 42.059 0.254 0.000 1.162 154 L HN 0.542 nan 8.230 nan 0.000 0.435 155 S N 3.392 119.165 115.700 0.122 0.000 2.638 155 S HA 0.775 2.607 4.470 -4.397 0.000 0.274 155 S C -0.943 173.528 174.600 -0.214 0.000 1.157 155 S CA -0.905 57.282 58.200 -0.023 0.000 0.826 155 S CB 1.805 64.982 63.200 -0.039 0.000 1.139 155 S HN 0.401 nan 8.310 nan 0.000 0.474 156 I N 1.256 121.683 120.570 -0.238 0.000 2.545 156 I HA 0.587 2.119 4.170 -4.397 0.000 0.292 156 I C -1.254 174.752 176.117 -0.185 0.000 1.040 156 I CA -1.146 59.966 61.300 -0.313 0.000 1.068 156 I CB 2.250 40.033 38.000 -0.361 0.000 1.251 156 I HN 0.479 nan 8.210 nan 0.000 0.424 157 V N 5.152 124.963 119.914 -0.170 0.000 2.407 157 V HA 0.392 1.875 4.120 -4.397 0.000 0.291 157 V C -0.435 175.598 176.094 -0.101 0.000 1.018 157 V CA -0.779 61.452 62.300 -0.115 0.000 0.842 157 V CB 1.661 33.424 31.823 -0.099 0.000 0.996 157 V HN 0.633 nan 8.190 nan 0.000 0.426 158 N N 4.182 122.833 118.700 -0.081 0.000 2.456 158 N HA 0.444 2.547 4.740 -4.397 0.000 0.288 158 N C -0.841 174.635 175.510 -0.057 0.000 1.059 158 N CA -0.592 52.417 53.050 -0.069 0.000 0.946 158 N CB 2.225 40.675 38.487 -0.062 0.000 1.150 158 N HN 0.405 nan 8.380 nan 0.000 0.479 159 L N 2.595 123.787 121.223 -0.051 0.000 2.302 159 L HA 0.273 1.975 4.340 -4.397 0.000 0.285 159 L C 0.440 177.277 176.870 -0.056 0.000 1.090 159 L CA -0.169 54.644 54.840 -0.045 0.000 0.866 159 L CB -0.473 41.566 42.059 -0.033 0.000 1.244 159 L HN 0.511 nan 8.230 nan 0.000 0.435 160 C N 2.006 121.268 119.300 -0.062 0.000 2.638 160 C HA 0.439 2.261 4.460 -4.397 0.000 0.348 160 C C 0.612 175.555 174.990 -0.078 0.000 1.860 160 C CA -0.536 58.432 59.018 -0.082 0.000 1.955 160 C CB 1.375 29.065 27.740 -0.083 0.000 1.922 160 C HN 0.695 nan 8.230 nan 0.000 0.519 161 D N -1.061 119.282 120.400 -0.094 0.000 2.696 161 D HA 0.474 2.476 4.640 -4.397 0.000 0.251 161 D C 0.320 176.574 176.300 -0.076 0.000 1.188 161 D CA -0.300 53.657 54.000 -0.071 0.000 0.876 161 D CB 1.626 42.391 40.800 -0.059 0.000 1.334 161 D HN 0.543 nan 8.370 nan 0.000 0.540 162 A N 4.138 126.924 122.820 -0.058 0.000 2.067 162 A HA -0.078 1.604 4.320 -4.397 0.000 0.219 162 A C 1.515 179.073 177.584 -0.044 0.000 1.158 162 A CA 0.897 52.904 52.037 -0.050 0.000 0.661 162 A CB -0.228 18.748 19.000 -0.039 0.000 0.801 162 A HN 0.596 nan 8.150 nan 0.000 0.452 163 M N -0.296 119.281 119.600 -0.039 0.000 2.571 163 M HA 0.142 1.984 4.480 -4.397 0.000 0.235 163 M C 1.497 177.790 176.300 -0.012 0.000 1.216 163 M CA 0.092 55.380 55.300 -0.020 0.000 0.979 163 M CB -0.474 32.112 32.600 -0.023 0.000 1.616 163 M HN 0.226 nan 8.290 nan 0.000 0.469 164 V N 1.256 121.136 119.914 -0.057 0.000 2.594 164 V HA -0.200 1.282 4.120 -4.397 0.000 0.253 164 V C 1.129 177.219 176.094 -0.008 0.000 1.069 164 V CA 1.942 64.182 62.300 -0.099 0.000 1.082 164 V CB -0.079 31.564 31.823 -0.301 0.000 0.680 164 V HN 0.381 nan 8.190 nan 0.000 0.469 165 D N -0.726 119.684 120.400 0.017 0.000 2.369 165 D HA 0.134 2.136 4.640 -4.397 0.000 0.211 165 D C 0.540 176.887 176.300 0.078 0.000 1.077 165 D CA 0.180 54.236 54.000 0.093 0.000 0.842 165 D CB 0.444 41.293 40.800 0.081 0.000 0.947 165 D HN 0.524 nan 8.370 nan 0.000 0.509 166 Q N 1.501 121.338 119.800 0.062 0.000 2.965 166 Q HA 0.231 1.933 4.340 -4.397 0.000 0.288 166 Q C -2.425 173.617 176.000 0.071 0.000 0.974 166 Q CA -1.422 54.420 55.803 0.065 0.000 0.849 166 Q CB 1.981 30.752 28.738 0.056 0.000 1.280 166 Q HN 0.034 nan 8.270 nan 0.000 0.441 167 P HA 0.066 nan 4.420 nan 0.000 0.271 167 P C -0.336 177.030 177.300 0.110 0.000 1.218 167 P CA -0.315 62.850 63.100 0.109 0.000 0.780 167 P CB 0.920 32.700 31.700 0.134 0.000 0.901 168 C N 3.239 122.599 119.300 0.101 0.000 2.644 168 C HA 0.222 2.044 4.460 -4.397 0.000 0.417 168 C C 1.253 176.402 174.990 0.265 0.000 1.304 168 C CA -0.362 58.736 59.018 0.133 0.000 2.035 168 C CB -0.818 26.898 27.740 -0.041 0.000 2.673 168 C HN 0.632 nan 8.230 nan 0.000 0.602 169 M N 3.653 123.396 119.600 0.238 0.000 2.290 169 M HA 0.324 2.166 4.480 -4.397 0.000 0.356 169 M C 0.976 177.398 176.300 0.204 0.000 1.448 169 M CA 1.604 57.021 55.300 0.195 0.000 0.993 169 M CB -0.159 32.533 32.600 0.153 0.000 1.934 169 M HN 1.144 nan 8.290 nan 0.000 0.461 170 A N 3.941 126.813 122.820 0.088 0.000 2.952 170 A HA -0.218 1.464 4.320 -4.397 0.000 0.252 170 A C 0.180 177.612 177.584 -0.253 0.000 1.323 170 A CA 1.328 53.320 52.037 -0.075 0.000 0.957 170 A CB -2.658 16.253 19.000 -0.148 0.000 1.130 170 A HN 0.818 nan 8.150 nan 0.000 0.799 171 F N 0.258 120.212 119.950 0.006 0.000 2.908 171 F HA 0.288 2.178 4.527 -4.394 0.000 0.328 171 F C 1.713 177.556 175.800 0.071 0.000 1.211 171 F CA 0.661 58.670 58.000 0.014 0.000 1.291 171 F CB 0.403 39.421 39.000 0.030 0.000 0.962 171 F HN 0.164 nan 8.300 nan 0.000 0.505 172 S N 0.394 116.170 115.700 0.128 0.000 2.359 172 S HA -0.203 1.629 4.470 -4.397 0.000 0.223 172 S C 2.227 176.877 174.600 0.083 0.000 1.039 172 S CA 1.442 59.699 58.200 0.094 0.000 1.042 172 S CB -0.280 62.943 63.200 0.039 0.000 0.915 172 S HN 0.452 nan 8.310 nan 0.000 0.439 173 L N -0.402 120.850 121.223 0.049 0.000 2.083 173 L HA -0.133 1.569 4.340 -4.397 0.000 0.209 173 L C 2.347 179.248 176.870 0.053 0.000 1.083 173 L CA 1.495 56.349 54.840 0.024 0.000 0.752 173 L CB -0.480 41.568 42.059 -0.018 0.000 0.899 173 L HN 0.367 nan 8.230 nan 0.000 0.433 174 Y N 0.823 121.123 120.300 -0.000 0.000 2.145 174 Y HA -0.320 1.591 4.550 -4.397 0.000 0.286 174 Y C 2.579 178.529 175.900 0.085 0.000 1.145 174 Y CA 2.099 60.235 58.100 0.059 0.000 1.148 174 Y CB -0.337 38.233 38.460 0.183 0.000 0.981 174 Y HN 0.224 nan 8.280 nan 0.000 0.507 175 N N -0.070 118.728 118.700 0.164 0.000 2.142 175 N HA -0.199 1.903 4.740 -4.397 0.000 0.186 175 N C 1.830 177.363 175.510 0.039 0.000 1.023 175 N CA 1.694 54.797 53.050 0.089 0.000 0.852 175 N CB -0.181 38.417 38.487 0.185 0.000 0.998 175 N HN 0.454 nan 8.380 nan 0.000 0.424 176 M N 0.250 119.869 119.600 0.032 0.000 2.108 176 M HA -0.106 1.736 4.480 -4.397 0.000 0.261 176 M C 2.336 178.624 176.300 -0.019 0.000 1.066 176 M CA 1.827 57.132 55.300 0.009 0.000 1.107 176 M CB -0.579 32.015 32.600 -0.009 0.000 1.356 176 M HN 0.214 nan 8.290 nan 0.000 0.406 177 G N 0.310 109.061 108.800 -0.081 0.000 2.418 177 G HA2 -0.178 1.144 3.960 -4.397 0.000 0.217 177 G HA3 -0.178 1.144 3.960 -4.397 0.000 0.217 177 G C 1.705 176.520 174.900 -0.142 0.000 1.158 177 G CA 0.704 45.736 45.100 -0.114 0.000 0.771 177 G HN 0.227 nan 8.290 nan 0.000 0.545 178 K N 0.016 120.278 120.400 -0.230 0.000 2.155 178 K HA 0.005 1.687 4.320 -4.397 0.000 0.203 178 K C 2.071 178.595 176.600 -0.128 0.000 1.052 178 K CA 0.531 56.680 56.287 -0.230 0.000 0.948 178 K CB -0.515 31.773 32.500 -0.354 0.000 0.728 178 K HN 0.351 nan 8.250 nan 0.000 0.448 179 H N 0.538 119.543 119.070 -0.109 0.000 2.357 179 H HA 0.017 1.937 4.556 -4.394 0.000 0.301 179 H C 1.784 177.075 175.328 -0.062 0.000 1.082 179 H CA 1.472 57.479 56.048 -0.068 0.000 1.342 179 H CB 0.263 29.994 29.762 -0.050 0.000 1.389 179 H HN 0.154 nan 8.280 nan 0.000 0.511 180 A N 0.797 123.655 122.820 0.064 0.000 1.972 180 A HA -0.139 1.543 4.320 -4.397 0.000 0.219 180 A C 2.465 180.044 177.584 -0.008 0.000 1.169 180 A CA 1.149 53.191 52.037 0.009 0.000 0.635 180 A CB -0.679 18.305 19.000 -0.027 0.000 0.810 180 A HN 0.326 nan 8.150 nan 0.000 0.446 181 L N -0.196 121.009 121.223 -0.030 0.000 2.141 181 L HA -0.078 1.624 4.340 -4.397 0.000 0.209 181 L C 2.319 179.169 176.870 -0.034 0.000 1.094 181 L CA 1.496 56.314 54.840 -0.037 0.000 0.763 181 L CB -0.319 41.701 42.059 -0.065 0.000 0.908 181 L HN 0.165 nan 8.230 nan 0.000 0.437 182 V N -0.342 119.546 119.914 -0.043 0.000 2.358 182 V HA -0.183 1.299 4.120 -4.397 0.000 0.246 182 V C 2.592 178.683 176.094 -0.005 0.000 1.047 182 V CA 1.691 63.968 62.300 -0.038 0.000 1.035 182 V CB -1.619 30.164 31.823 -0.067 0.000 0.658 182 V HN 0.589 nan 8.190 nan 0.000 0.452 183 G N 0.170 108.979 108.800 0.014 0.000 2.459 183 G HA2 -0.290 1.032 3.960 -4.397 0.000 0.217 183 G HA3 -0.290 1.032 3.960 -4.397 0.000 0.217 183 G C 1.590 176.501 174.900 0.018 0.000 1.183 183 G CA 1.309 46.420 45.100 0.018 0.000 0.776 183 G HN 0.426 nan 8.290 nan 0.000 0.552 184 L N 1.022 122.258 121.223 0.022 0.000 1.990 184 L HA -0.103 1.600 4.340 -4.397 0.000 0.213 184 L C 2.971 179.859 176.870 0.031 0.000 1.072 184 L CA 2.905 57.775 54.840 0.050 0.000 0.755 184 L CB -1.157 40.944 42.059 0.069 0.000 0.889 184 L HN 0.249 nan 8.230 nan 0.000 0.432 185 T N -0.559 113.998 114.554 0.005 0.000 2.635 185 T HA -0.286 1.426 4.350 -4.397 0.000 0.267 185 T C 1.811 176.509 174.700 -0.003 0.000 1.040 185 T CA 2.155 64.248 62.100 -0.010 0.000 1.156 185 T CB -0.310 68.543 68.868 -0.025 0.000 0.863 185 T HN 0.531 nan 8.240 nan 0.000 0.430 186 Q N 0.362 120.164 119.800 0.002 0.000 2.083 186 Q HA 0.009 1.711 4.340 -4.397 0.000 0.198 186 Q C 2.799 178.808 176.000 0.015 0.000 0.969 186 Q CA 1.195 57.001 55.803 0.005 0.000 0.838 186 Q CB -0.153 28.588 28.738 0.006 0.000 0.900 186 Q HN 0.358 nan 8.270 nan 0.000 0.436 187 S N 0.681 116.397 115.700 0.026 0.000 2.368 187 S HA -0.132 1.700 4.470 -4.397 0.000 0.225 187 S C 2.000 176.629 174.600 0.048 0.000 1.030 187 S CA 1.093 59.316 58.200 0.039 0.000 0.999 187 S CB -0.170 63.060 63.200 0.051 0.000 0.844 187 S HN 0.489 nan 8.310 nan 0.000 0.459 188 A N 1.225 124.074 122.820 0.047 0.000 1.970 188 A HA 0.325 2.007 4.320 -4.397 0.000 0.216 188 A C 2.299 179.905 177.584 0.036 0.000 1.170 188 A CA 1.335 53.400 52.037 0.046 0.000 0.645 188 A CB -0.923 18.096 19.000 0.032 0.000 0.816 188 A HN 0.475 nan 8.150 nan 0.000 0.447 189 A N -0.024 122.807 122.820 0.018 0.000 1.873 189 A HA -0.146 1.536 4.320 -4.397 0.000 0.218 189 A C 2.158 179.751 177.584 0.016 0.000 1.193 189 A CA 1.835 53.876 52.037 0.007 0.000 0.629 189 A CB -0.757 18.236 19.000 -0.011 0.000 0.826 189 A HN 0.625 nan 8.150 nan 0.000 0.447 190 L N -0.383 120.851 121.223 0.018 0.000 2.012 190 L HA -0.184 1.518 4.340 -4.397 0.000 0.210 190 L C 2.459 179.356 176.870 0.046 0.000 1.073 190 L CA 2.687 57.540 54.840 0.022 0.000 0.748 190 L CB -0.381 41.691 42.059 0.021 0.000 0.891 190 L HN 0.623 nan 8.230 nan 0.000 0.431 191 E N -0.957 119.282 120.200 0.065 0.000 2.158 191 E HA -0.139 1.573 4.350 -4.397 0.000 0.191 191 E C 1.995 178.696 176.600 0.169 0.000 0.982 191 E CA 0.778 57.237 56.400 0.099 0.000 0.823 191 E CB -0.008 29.748 29.700 0.094 0.000 0.766 191 E HN 0.571 nan 8.360 nan 0.000 0.468 192 L N -0.126 121.190 121.223 0.155 0.000 2.529 192 L HA 0.231 1.933 4.340 -4.397 0.000 0.223 192 L C 2.359 179.376 176.870 0.245 0.000 1.113 192 L CA 0.290 55.276 54.840 0.243 0.000 0.861 192 L CB -0.041 42.097 42.059 0.132 0.000 1.012 192 L HN 0.133 nan 8.230 nan 0.000 0.461 193 A N 1.529 124.424 122.820 0.125 0.000 1.917 193 A HA -0.135 1.547 4.320 -4.397 0.000 0.219 193 A C -0.165 177.446 177.584 0.046 0.000 1.182 193 A CA 1.638 53.713 52.037 0.062 0.000 0.633 193 A CB -1.667 17.339 19.000 0.009 0.000 0.819 193 A HN 0.289 nan 8.150 nan 0.000 0.448 194 P HA -0.073 nan 4.420 nan 0.000 0.234 194 P C 0.128 177.293 177.300 -0.225 0.000 1.167 194 P CA 0.892 63.908 63.100 -0.141 0.000 0.763 194 P CB -0.159 31.387 31.700 -0.257 0.000 0.835 195 Y N -1.826 118.484 120.300 0.017 0.000 2.467 195 Y HA 0.388 2.299 4.550 -4.399 0.000 0.250 195 Y C 1.806 177.723 175.900 0.028 0.000 1.155 195 Y CA 0.198 58.311 58.100 0.021 0.000 1.249 195 Y CB -0.284 38.192 38.460 0.026 0.000 1.146 195 Y HN -0.053 nan 8.280 nan 0.000 0.524 196 G N 1.413 110.301 108.800 0.147 0.000 2.179 196 G HA2 -0.316 1.006 3.960 -4.397 0.000 0.257 196 G HA3 -0.316 1.006 3.960 -4.397 0.000 0.257 196 G C -0.049 174.923 174.900 0.120 0.000 1.010 196 G CA 0.122 45.283 45.100 0.101 0.000 0.736 196 G HN 0.372 nan 8.290 nan 0.000 0.513 197 I N 0.992 121.657 120.570 0.158 0.000 2.301 197 I HA 0.311 1.844 4.170 -4.397 0.000 0.292 197 I C 1.082 177.252 176.117 0.088 0.000 1.046 197 I CA -0.634 60.761 61.300 0.159 0.000 1.282 197 I CB 0.634 38.768 38.000 0.224 0.000 1.409 197 I HN 0.057 nan 8.210 nan 0.000 0.484 198 R N 4.861 125.388 120.500 0.047 0.000 2.490 198 R HA 0.628 2.330 4.340 -4.397 0.000 0.278 198 R C -0.959 175.323 176.300 -0.030 0.000 1.069 198 R CA -0.561 55.537 56.100 -0.004 0.000 1.080 198 R CB 1.461 31.745 30.300 -0.026 0.000 1.030 198 R HN 0.344 nan 8.270 nan 0.000 0.491 199 V N 3.210 123.100 119.914 -0.040 0.000 2.524 199 V HA 0.353 1.835 4.120 -4.397 0.000 0.297 199 V C -0.595 175.469 176.094 -0.050 0.000 1.035 199 V CA -0.927 61.339 62.300 -0.057 0.000 0.867 199 V CB 1.541 33.337 31.823 -0.044 0.000 1.004 199 V HN 0.799 nan 8.190 nan 0.000 0.426 200 N N 2.009 120.673 118.700 -0.059 0.000 2.629 200 N HA 0.775 2.877 4.740 -4.397 0.000 0.279 200 N C -0.350 175.134 175.510 -0.045 0.000 1.344 200 N CA -0.377 52.647 53.050 -0.042 0.000 0.789 200 N CB 2.869 41.334 38.487 -0.036 0.000 1.508 200 N HN 0.816 nan 8.380 nan 0.000 0.516 201 G N -0.508 108.274 108.800 -0.030 0.000 2.563 201 G HA2 0.588 1.910 3.960 -4.397 0.000 0.302 201 G HA3 0.588 1.910 3.960 -4.397 0.000 0.302 201 G C -1.343 173.546 174.900 -0.019 0.000 1.301 201 G CA -0.314 44.766 45.100 -0.033 0.000 0.965 201 G HN 0.247 nan 8.290 nan 0.000 0.480 202 V N 0.596 120.496 119.914 -0.024 0.000 2.487 202 V HA 0.712 2.194 4.120 -4.397 0.000 0.298 202 V C 0.129 176.205 176.094 -0.030 0.000 1.028 202 V CA -0.713 61.578 62.300 -0.016 0.000 0.860 202 V CB 1.520 33.336 31.823 -0.011 0.000 0.991 202 V HN 1.138 nan 8.190 nan 0.000 0.427 203 A N 7.441 130.243 122.820 -0.030 0.000 2.328 203 A HA 0.846 2.528 4.320 -4.397 0.000 0.318 203 A C -2.824 174.736 177.584 -0.040 0.000 1.347 203 A CA -1.663 50.349 52.037 -0.042 0.000 0.842 203 A CB 0.814 19.785 19.000 -0.048 0.000 1.148 203 A HN 0.597 nan 8.150 nan 0.000 0.499 204 P HA 0.323 nan 4.420 nan 0.000 0.274 204 P C 0.950 178.215 177.300 -0.058 0.000 1.237 204 P CA 0.118 63.187 63.100 -0.051 0.000 0.793 204 P CB 1.387 33.051 31.700 -0.061 0.000 0.977 205 G N 0.585 109.351 108.800 -0.055 0.000 2.600 205 G HA2 0.219 1.541 3.960 -4.397 0.000 0.225 205 G HA3 0.219 1.541 3.960 -4.397 0.000 0.225 205 G C -0.459 174.388 174.900 -0.088 0.000 1.623 205 G CA 0.031 45.096 45.100 -0.058 0.000 0.903 205 G HN 0.448 nan 8.290 nan 0.000 0.574 206 V N 0.429 120.300 119.914 -0.071 0.000 2.417 206 V HA 0.671 2.153 4.120 -4.397 0.000 0.291 206 V C 0.054 176.104 176.094 -0.074 0.000 1.024 206 V CA -0.663 61.581 62.300 -0.093 0.000 0.861 206 V CB 0.879 32.675 31.823 -0.045 0.000 0.985 206 V HN 0.437 nan 8.190 nan 0.000 0.436 207 S N 3.529 119.171 115.700 -0.097 0.000 2.894 207 S HA 0.647 2.479 4.470 -4.397 0.000 0.298 207 S C -0.048 174.507 174.600 -0.074 0.000 1.054 207 S CA -0.897 57.260 58.200 -0.072 0.000 0.903 207 S CB 0.895 64.052 63.200 -0.071 0.000 1.356 207 S HN 0.709 nan 8.310 nan 0.000 0.626 208 L N 2.317 123.503 121.223 -0.060 0.000 2.848 208 L HA -0.068 1.634 4.340 -4.397 0.000 0.286 208 L C -0.423 176.406 176.870 -0.068 0.000 1.150 208 L CA 0.168 54.979 54.840 -0.050 0.000 0.958 208 L CB -0.752 41.282 42.059 -0.042 0.000 1.322 208 L HN 0.447 nan 8.230 nan 0.000 0.469 209 L N 6.520 127.717 121.223 -0.043 0.000 2.418 209 L HA 0.319 2.021 4.340 -4.397 0.000 0.265 209 L C -1.634 175.224 176.870 -0.020 0.000 1.143 209 L CA -1.963 52.850 54.840 -0.044 0.000 0.809 209 L CB 0.401 42.461 42.059 0.002 0.000 1.124 209 L HN 0.406 nan 8.230 nan 0.000 0.456 210 P HA -0.113 nan 4.420 nan 0.000 0.260 210 P C 0.662 177.981 177.300 0.030 0.000 1.172 210 P CA 0.265 63.378 63.100 0.022 0.000 0.760 210 P CB 0.580 32.313 31.700 0.055 0.000 0.773 211 V N 3.392 123.321 119.914 0.025 0.000 2.594 211 V HA -0.225 1.257 4.120 -4.397 0.000 0.253 211 V C 1.889 178.002 176.094 0.031 0.000 1.069 211 V CA 2.476 64.791 62.300 0.024 0.000 1.082 211 V CB -0.996 30.837 31.823 0.017 0.000 0.680 211 V HN 0.598 nan 8.190 nan 0.000 0.469 212 A N -0.015 122.828 122.820 0.038 0.000 2.066 212 A HA 0.147 1.829 4.320 -4.397 0.000 0.218 212 A C 1.548 179.163 177.584 0.051 0.000 1.157 212 A CA 0.926 52.988 52.037 0.041 0.000 0.670 212 A CB -0.431 18.594 19.000 0.042 0.000 0.804 212 A HN 0.682 nan 8.150 nan 0.000 0.453 213 M N 1.282 120.920 119.600 0.063 0.000 2.260 213 M HA 0.294 2.136 4.480 -4.397 0.000 0.348 213 M C 0.654 176.998 176.300 0.074 0.000 1.342 213 M CA 0.135 55.485 55.300 0.084 0.000 1.040 213 M CB 0.257 32.920 32.600 0.105 0.000 1.810 213 M HN 0.298 nan 8.290 nan 0.000 0.453 214 G N 3.983 112.827 108.800 0.073 0.000 2.321 214 G HA2 -0.014 1.308 3.960 -4.397 0.000 0.237 214 G HA3 -0.014 1.308 3.960 -4.397 0.000 0.237 214 G C 0.589 175.524 174.900 0.058 0.000 1.282 214 G CA -0.512 44.621 45.100 0.056 0.000 0.886 214 G HN 0.924 nan 8.290 nan 0.000 0.528 215 E N 1.272 121.497 120.200 0.041 0.000 2.097 215 E HA -0.195 1.517 4.350 -4.397 0.000 0.196 215 E C 2.495 179.112 176.600 0.029 0.000 1.000 215 E CA 1.526 57.948 56.400 0.036 0.000 0.804 215 E CB -0.019 29.695 29.700 0.023 0.000 0.740 215 E HN 0.879 nan 8.360 nan 0.000 0.454 216 E N 0.997 121.208 120.200 0.019 0.000 2.153 216 E HA -0.210 1.502 4.350 -4.397 0.000 0.194 216 E C 1.836 178.427 176.600 -0.014 0.000 0.988 216 E CA 1.131 57.530 56.400 -0.002 0.000 0.811 216 E CB -0.266 29.431 29.700 -0.006 0.000 0.746 216 E HN 0.377 nan 8.360 nan 0.000 0.466 217 E N 0.924 121.137 120.200 0.021 0.000 2.076 217 E HA -0.091 1.621 4.350 -4.397 0.000 0.190 217 E C 2.083 178.742 176.600 0.098 0.000 0.979 217 E CA 0.449 56.869 56.400 0.034 0.000 0.807 217 E CB 0.132 29.912 29.700 0.134 0.000 0.761 217 E HN 0.165 nan 8.360 nan 0.000 0.454 218 K N 0.723 121.214 120.400 0.151 0.000 2.059 218 K HA -0.209 1.473 4.320 -4.397 0.000 0.212 218 K C 1.702 178.374 176.600 0.120 0.000 1.050 218 K CA 1.761 58.155 56.287 0.179 0.000 0.927 218 K CB -0.190 32.373 32.500 0.106 0.000 0.714 218 K HN 0.157 nan 8.250 nan 0.000 0.447 219 D N 0.454 120.876 120.400 0.036 0.000 2.219 219 D HA -0.099 1.903 4.640 -4.397 0.000 0.205 219 D C 1.723 177.984 176.300 -0.065 0.000 0.970 219 D CA 1.002 54.999 54.000 -0.004 0.000 0.851 219 D CB 0.015 40.805 40.800 -0.018 0.000 0.943 219 D HN 0.249 nan 8.370 nan 0.000 0.488 220 K N -0.416 119.879 120.400 -0.175 0.000 2.097 220 K HA -0.128 1.554 4.320 -4.397 0.000 0.205 220 K C 2.117 178.495 176.600 -0.370 0.000 1.050 220 K CA 0.932 57.008 56.287 -0.353 0.000 0.938 220 K CB -0.123 32.025 32.500 -0.587 0.000 0.718 220 K HN 0.271 nan 8.250 nan 0.000 0.442 221 W N 1.043 122.339 121.300 -0.006 0.000 2.443 221 W HA 0.018 2.040 4.660 -4.397 0.000 0.296 221 W C 2.300 178.808 176.519 -0.019 0.000 1.202 221 W CA 0.092 57.429 57.345 -0.014 0.000 1.312 221 W CB -0.095 29.355 29.460 -0.017 0.000 1.120 221 W HN -0.060 nan 8.180 nan 0.000 0.536 222 R N 0.544 121.141 120.500 0.162 0.000 2.073 222 R HA -0.094 1.608 4.340 -4.397 0.000 0.234 222 R C 2.142 178.469 176.300 0.045 0.000 1.134 222 R CA 1.410 57.563 56.100 0.088 0.000 0.952 222 R CB -0.556 29.779 30.300 0.058 0.000 0.850 222 R HN 0.131 nan 8.270 nan 0.000 0.433 223 R N 0.953 121.461 120.500 0.013 0.000 2.170 223 R HA -0.141 1.561 4.340 -4.397 0.000 0.242 223 R C 1.786 178.081 176.300 -0.008 0.000 1.145 223 R CA 1.340 57.434 56.100 -0.011 0.000 0.984 223 R CB -0.073 30.203 30.300 -0.040 0.000 0.869 223 R HN 0.226 nan 8.270 nan 0.000 0.455 224 K N 0.083 120.490 120.400 0.013 0.000 2.439 224 K HA 0.011 1.693 4.320 -4.397 0.000 0.197 224 K C 0.191 176.802 176.600 0.018 0.000 1.041 224 K CA 0.381 56.681 56.287 0.021 0.000 0.970 224 K CB 0.344 32.888 32.500 0.073 0.000 0.773 224 K HN -0.054 nan 8.250 nan 0.000 0.479 225 V N 3.074 123.002 119.914 0.023 0.000 2.389 225 V HA 0.045 1.527 4.120 -4.397 0.000 0.264 225 V C -1.673 174.419 176.094 -0.003 0.000 1.049 225 V CA -1.328 60.980 62.300 0.013 0.000 0.932 225 V CB 1.059 32.893 31.823 0.018 0.000 1.011 225 V HN 0.018 nan 8.190 nan 0.000 0.475 226 P HA -0.104 nan 4.420 nan 0.000 0.215 226 P C 0.622 177.914 177.300 -0.012 0.000 1.157 226 P CA 0.574 63.664 63.100 -0.017 0.000 0.868 226 P CB 0.203 31.890 31.700 -0.021 0.000 0.788 227 L N -0.143 121.073 121.223 -0.011 0.000 2.404 227 L HA 0.424 2.126 4.340 -4.397 0.000 0.277 227 L C 1.132 177.997 176.870 -0.007 0.000 1.184 227 L CA 0.610 55.444 54.840 -0.010 0.000 1.013 227 L CB -1.207 40.845 42.059 -0.012 0.000 1.318 227 L HN 0.336 nan 8.230 nan 0.000 0.435 228 G N 3.049 111.845 108.800 -0.007 0.000 2.194 228 G HA2 -0.329 0.993 3.960 -4.397 0.000 0.236 228 G HA3 -0.329 0.993 3.960 -4.397 0.000 0.236 228 G C 0.685 175.584 174.900 -0.002 0.000 0.987 228 G CA 0.013 45.111 45.100 -0.005 0.000 0.635 228 G HN 0.597 nan 8.290 nan 0.000 0.520 229 R N -0.883 119.617 120.500 -0.001 0.000 3.336 229 R HA -0.188 1.514 4.340 -4.397 0.000 0.260 229 R C 0.632 176.938 176.300 0.010 0.000 1.032 229 R CA 2.030 58.132 56.100 0.003 0.000 0.693 229 R CB -1.573 28.726 30.300 -0.002 0.000 1.134 229 R HN 1.302 nan 8.270 nan 0.000 0.433 230 R N -1.116 119.391 120.500 0.012 0.000 2.716 230 R HA 0.365 2.067 4.340 -4.397 0.000 0.271 230 R C -0.826 175.482 176.300 0.014 0.000 1.028 230 R CA -1.214 54.896 56.100 0.016 0.000 0.883 230 R CB 1.042 31.347 30.300 0.009 0.000 1.250 230 R HN 0.046 nan 8.270 nan 0.000 0.465 231 E N 1.888 122.097 120.200 0.015 0.000 2.371 231 E HA 0.346 2.058 4.350 -4.397 0.000 0.257 231 E C -0.513 176.082 176.600 -0.008 0.000 1.134 231 E CA -0.367 56.035 56.400 0.002 0.000 0.919 231 E CB 0.999 30.699 29.700 -0.001 0.000 1.025 231 E HN 0.662 nan 8.360 nan 0.000 0.438 232 A N 2.018 124.827 122.820 -0.018 0.000 2.440 232 A HA 0.270 1.952 4.320 -4.397 0.000 0.251 232 A C 0.550 178.123 177.584 -0.019 0.000 1.089 232 A CA 0.066 52.091 52.037 -0.019 0.000 0.779 232 A CB -0.103 18.881 19.000 -0.026 0.000 1.022 232 A HN 0.732 nan 8.150 nan 0.000 0.492 233 S N 1.867 117.559 115.700 -0.014 0.000 2.584 233 S HA 0.395 2.227 4.470 -4.397 0.000 0.270 233 S C 1.349 175.939 174.600 -0.016 0.000 1.346 233 S CA -0.114 58.079 58.200 -0.013 0.000 1.018 233 S CB 0.994 64.190 63.200 -0.008 0.000 0.899 233 S HN 1.672 nan 8.310 nan 0.000 0.542 234 A N 1.576 124.387 122.820 -0.015 0.000 1.917 234 A HA -0.128 1.554 4.320 -4.397 0.000 0.219 234 A C 2.003 179.581 177.584 -0.009 0.000 1.182 234 A CA 2.015 54.043 52.037 -0.015 0.000 0.633 234 A CB -1.229 17.764 19.000 -0.012 0.000 0.819 234 A HN 0.917 nan 8.150 nan 0.000 0.448 235 E N -0.169 120.027 120.200 -0.005 0.000 2.153 235 E HA -0.188 1.524 4.350 -4.397 0.000 0.194 235 E C 2.182 178.782 176.600 -0.000 0.000 0.988 235 E CA 1.525 57.925 56.400 -0.000 0.000 0.811 235 E CB -0.267 29.434 29.700 0.002 0.000 0.746 235 E HN 0.782 nan 8.360 nan 0.000 0.466 236 Q N -0.330 119.467 119.800 -0.005 0.000 2.119 236 Q HA -0.098 1.604 4.340 -4.397 0.000 0.201 236 Q C 1.907 177.903 176.000 -0.006 0.000 0.972 236 Q CA 0.796 56.595 55.803 -0.007 0.000 0.847 236 Q CB 0.018 28.750 28.738 -0.011 0.000 0.903 236 Q HN 0.271 nan 8.270 nan 0.000 0.433 237 I N 0.760 121.324 120.570 -0.011 0.000 2.179 237 I HA -0.229 1.303 4.170 -4.397 0.000 0.242 237 I C 2.360 178.474 176.117 -0.004 0.000 1.088 237 I CA 1.387 62.679 61.300 -0.012 0.000 1.357 237 I CB -1.667 36.321 38.000 -0.020 0.000 1.051 237 I HN 0.119 nan 8.210 nan 0.000 0.409 238 A N 0.688 123.506 122.820 -0.003 0.000 1.940 238 A HA -0.234 1.448 4.320 -4.397 0.000 0.219 238 A C 2.003 179.595 177.584 0.014 0.000 1.176 238 A CA 1.992 54.029 52.037 -0.001 0.000 0.631 238 A CB -0.679 18.321 19.000 -0.000 0.000 0.814 238 A HN 0.368 nan 8.150 nan 0.000 0.446 239 D N 0.022 120.434 120.400 0.020 0.000 2.149 239 D HA -0.100 1.902 4.640 -4.397 0.000 0.198 239 D C 2.205 178.547 176.300 0.070 0.000 0.990 239 D CA 1.516 55.539 54.000 0.038 0.000 0.839 239 D CB -0.356 40.458 40.800 0.023 0.000 0.948 239 D HN 0.453 nan 8.370 nan 0.000 0.460 240 A N 0.448 123.301 122.820 0.056 0.000 1.898 240 A HA -0.114 1.568 4.320 -4.397 0.000 0.216 240 A C 2.542 180.195 177.584 0.115 0.000 1.181 240 A CA 1.081 53.175 52.037 0.096 0.000 0.620 240 A CB -0.638 18.393 19.000 0.052 0.000 0.819 240 A HN 0.146 nan 8.150 nan 0.000 0.442 241 V N 0.682 120.624 119.914 0.046 0.000 2.343 241 V HA -0.254 1.228 4.120 -4.397 0.000 0.247 241 V C 2.442 178.536 176.094 0.000 0.000 1.051 241 V CA 1.713 64.016 62.300 0.004 0.000 1.036 241 V CB -0.718 31.086 31.823 -0.032 0.000 0.654 241 V HN 0.498 nan 8.190 nan 0.000 0.451 242 I N -0.304 120.284 120.570 0.029 0.000 2.127 242 I HA -0.250 1.282 4.170 -4.397 0.000 0.241 242 I C 2.377 178.539 176.117 0.074 0.000 1.075 242 I CA 1.887 63.211 61.300 0.040 0.000 1.334 242 I CB -1.273 36.762 38.000 0.059 0.000 1.040 242 I HN 0.379 nan 8.210 nan 0.000 0.405 243 F N 1.884 121.835 119.950 0.002 0.000 2.063 243 F HA -0.267 4.270 4.527 0.017 0.000 0.298 243 F C 2.416 178.222 175.800 0.010 0.000 1.109 243 F CA 1.832 59.837 58.000 0.009 0.000 1.212 243 F CB -0.655 38.348 39.000 0.005 0.000 0.973 243 F HN -0.054 nan 8.300 nan 0.000 0.480 244 L N 0.054 121.161 121.223 -0.194 0.000 2.131 244 L HA -0.165 1.537 4.340 -4.397 0.000 0.210 244 L C 2.391 179.124 176.870 -0.229 0.000 1.092 244 L CA 1.264 55.934 54.840 -0.284 0.000 0.759 244 L CB -0.733 41.277 42.059 -0.082 0.000 0.903 244 L HN 0.327 nan 8.230 nan 0.000 0.435 245 V N -3.744 116.085 119.914 -0.142 0.000 3.461 245 V HA 0.074 1.556 4.120 -4.397 0.000 0.267 245 V C 1.311 177.384 176.094 -0.035 0.000 1.186 245 V CA 0.260 62.512 62.300 -0.081 0.000 1.154 245 V CB -0.670 31.101 31.823 -0.087 0.000 0.802 245 V HN 0.388 nan 8.190 nan 0.000 0.474 246 S N 0.454 116.094 115.700 -0.099 0.000 2.645 246 S HA 0.563 2.395 4.470 -4.397 0.000 0.266 246 S C 1.472 176.021 174.600 -0.084 0.000 1.258 246 S CA 0.158 58.327 58.200 -0.051 0.000 0.990 246 S CB 0.990 64.168 63.200 -0.037 0.000 0.967 246 S HN 0.613 nan 8.310 nan 0.000 0.556 247 G N 0.405 109.185 108.800 -0.033 0.000 2.501 247 G HA2 -0.103 1.219 3.960 -4.397 0.000 0.220 247 G HA3 -0.103 1.219 3.960 -4.397 0.000 0.220 247 G C 1.117 175.998 174.900 -0.033 0.000 1.114 247 G CA 0.613 45.699 45.100 -0.024 0.000 0.757 247 G HN 0.710 nan 8.290 nan 0.000 0.559 248 S N 0.013 115.681 115.700 -0.053 0.000 2.607 248 S HA 0.311 2.143 4.470 -4.397 0.000 0.224 248 S C 1.606 176.125 174.600 -0.135 0.000 0.969 248 S CA 0.600 58.798 58.200 -0.004 0.000 0.927 248 S CB 0.201 63.500 63.200 0.165 0.000 0.772 248 S HN 0.579 nan 8.310 nan 0.000 0.533 249 A N 0.231 122.874 122.820 -0.296 0.000 2.594 249 A HA 0.335 2.017 4.320 -4.397 0.000 0.292 249 A C 1.143 178.648 177.584 -0.131 0.000 1.026 249 A CA -0.400 51.422 52.037 -0.359 0.000 0.983 249 A CB 0.154 18.672 19.000 -0.802 0.000 1.233 249 A HN 0.282 nan 8.150 nan 0.000 0.519 250 Q N -1.415 118.364 119.800 -0.035 0.000 2.369 250 Q HA -0.095 1.607 4.340 -4.397 0.000 0.206 250 Q C 0.901 176.959 176.000 0.097 0.000 0.963 250 Q CA 1.136 56.952 55.803 0.022 0.000 0.894 250 Q CB -0.056 28.703 28.738 0.035 0.000 0.965 250 Q HN 0.818 nan 8.270 nan 0.000 0.475 251 Y N 0.143 120.432 120.300 -0.019 0.000 2.457 251 Y HA 0.209 2.111 4.550 -4.414 0.000 0.263 251 Y C 0.261 176.162 175.900 0.002 0.000 1.164 251 Y CA -0.297 57.803 58.100 -0.000 0.000 1.274 251 Y CB 0.663 39.130 38.460 0.012 0.000 1.097 251 Y HN -0.107 nan 8.280 nan 0.000 0.523 252 I N 1.144 121.727 120.570 0.022 0.000 2.337 252 I HA 0.197 1.729 4.170 -4.397 0.000 0.291 252 I C 0.175 176.251 176.117 -0.068 0.000 1.046 252 I CA 0.188 61.476 61.300 -0.019 0.000 1.324 252 I CB 0.780 38.787 38.000 0.010 0.000 1.409 252 I HN -0.057 nan 8.210 nan 0.000 0.494 253 T N 3.605 118.108 114.554 -0.085 0.000 2.932 253 T HA 0.530 2.242 4.350 -4.397 0.000 0.318 253 T C 0.409 175.077 174.700 -0.054 0.000 1.265 253 T CA 0.306 62.364 62.100 -0.071 0.000 1.036 253 T CB 1.529 70.348 68.868 -0.082 0.000 1.209 253 T HN 0.928 nan 8.240 nan 0.000 0.484 254 G N 2.146 110.925 108.800 -0.036 0.000 2.148 254 G HA2 -0.205 1.117 3.960 -4.397 0.000 0.254 254 G HA3 -0.205 1.117 3.960 -4.397 0.000 0.254 254 G C 0.218 175.109 174.900 -0.014 0.000 0.981 254 G CA 0.737 45.822 45.100 -0.024 0.000 0.670 254 G HN 1.339 nan 8.290 nan 0.000 0.528 255 S N -0.545 115.149 115.700 -0.009 0.000 2.525 255 S HA 0.780 2.612 4.470 -4.397 0.000 0.290 255 S C -0.010 174.593 174.600 0.006 0.000 1.152 255 S CA -0.817 57.388 58.200 0.008 0.000 1.072 255 S CB 1.156 64.375 63.200 0.031 0.000 1.027 255 S HN 0.567 nan 8.310 nan 0.000 0.500 256 I N 4.556 125.129 120.570 0.005 0.000 2.411 256 I HA 0.379 1.911 4.170 -4.397 0.000 0.284 256 I C -0.627 175.493 176.117 0.005 0.000 1.012 256 I CA -0.523 60.775 61.300 -0.004 0.000 1.119 256 I CB 1.435 39.421 38.000 -0.024 0.000 1.261 256 I HN 0.593 nan 8.210 nan 0.000 0.448 257 I N 6.783 127.363 120.570 0.017 0.000 2.312 257 I HA 0.211 1.743 4.170 -4.397 0.000 0.291 257 I C 0.328 176.444 176.117 -0.001 0.000 1.031 257 I CA -0.607 60.706 61.300 0.020 0.000 1.293 257 I CB 0.514 38.545 38.000 0.052 0.000 1.403 257 I HN 0.443 nan 8.210 nan 0.000 0.484 258 K N 5.260 125.654 120.400 -0.010 0.000 2.350 258 K HA 0.305 1.987 4.320 -4.397 0.000 0.279 258 K C -0.542 176.046 176.600 -0.020 0.000 1.027 258 K CA -0.213 56.062 56.287 -0.019 0.000 0.969 258 K CB 1.281 33.769 32.500 -0.020 0.000 0.954 258 K HN 0.365 nan 8.250 nan 0.000 0.474 259 V N 4.035 123.935 119.914 -0.023 0.000 2.313 259 V HA 0.042 1.524 4.120 -4.397 0.000 0.262 259 V C -0.307 175.771 176.094 -0.026 0.000 1.011 259 V CA -0.460 61.826 62.300 -0.023 0.000 0.858 259 V CB 0.384 32.195 31.823 -0.020 0.000 1.104 259 V HN 0.905 nan 8.190 nan 0.000 0.456 260 D N 1.327 121.713 120.400 -0.024 0.000 2.539 260 D HA 0.154 2.156 4.640 -4.397 0.000 0.232 260 D C 1.395 177.685 176.300 -0.017 0.000 1.256 260 D CA 0.393 54.379 54.000 -0.023 0.000 0.810 260 D CB 0.679 41.464 40.800 -0.024 0.000 1.090 260 D HN 0.577 nan 8.370 nan 0.000 0.519 261 G N 0.546 109.336 108.800 -0.017 0.000 2.212 261 G HA2 -0.136 1.186 3.960 -4.397 0.000 0.267 261 G HA3 -0.136 1.186 3.960 -4.397 0.000 0.267 261 G C 1.278 176.170 174.900 -0.013 0.000 1.002 261 G CA 0.860 45.952 45.100 -0.014 0.000 0.729 261 G HN 1.480 nan 8.290 nan 0.000 0.517 262 G N -1.817 106.974 108.800 -0.014 0.000 2.176 262 G HA2 -0.143 1.179 3.960 -4.397 0.000 0.253 262 G HA3 -0.143 1.179 3.960 -4.397 0.000 0.253 262 G C 1.152 176.045 174.900 -0.011 0.000 0.979 262 G CA 1.018 46.111 45.100 -0.013 0.000 0.641 262 G HN 1.548 nan 8.290 nan 0.000 0.530 263 L N 2.231 123.449 121.223 -0.008 0.000 2.013 263 L HA -0.056 1.646 4.340 -4.397 0.000 0.212 263 L C 2.916 179.787 176.870 0.001 0.000 1.073 263 L CA 3.502 58.342 54.840 -0.001 0.000 0.753 263 L CB -0.675 41.386 42.059 0.003 0.000 0.890 263 L HN 0.827 nan 8.230 nan 0.000 0.432 264 S N -1.559 114.140 115.700 -0.002 0.000 2.474 264 S HA -0.099 1.734 4.470 -4.397 0.000 0.235 264 S C 1.790 176.396 174.600 0.010 0.000 0.997 264 S CA 1.089 59.291 58.200 0.004 0.000 0.949 264 S CB -0.753 62.445 63.200 -0.003 0.000 0.766 264 S HN 0.537 nan 8.310 nan 0.000 0.517 265 L N 1.343 122.568 121.223 0.003 0.000 2.558 265 L HA 0.246 1.948 4.340 -4.397 0.000 0.225 265 L C -0.045 176.824 176.870 -0.002 0.000 1.128 265 L CA -0.127 54.718 54.840 0.008 0.000 0.868 265 L CB -0.105 41.956 42.059 0.002 0.000 1.006 265 L HN 0.174 nan 8.230 nan 0.000 0.454 266 V N 0.910 120.810 119.914 -0.024 0.000 2.408 266 V HA 0.044 1.526 4.120 -4.397 0.000 0.267 266 V C 0.288 176.351 176.094 -0.053 0.000 1.047 266 V CA -0.793 61.451 62.300 -0.094 0.000 0.937 266 V CB -0.039 31.730 31.823 -0.090 0.000 0.999 266 V HN 0.373 nan 8.190 nan 0.000 0.472 267 H N 3.588 122.673 119.070 0.025 0.000 2.730 267 H HA 0.653 2.571 4.556 -4.396 0.000 0.376 267 H C 0.519 175.865 175.328 0.030 0.000 1.299 267 H CA 0.034 56.098 56.048 0.027 0.000 1.447 267 H CB 0.289 30.063 29.762 0.021 0.000 1.493 267 H HN 0.728 nan 8.280 nan 0.000 0.619 268 A N 0.000 122.975 122.820 0.258 0.000 2.254 268 A HA 0.000 1.682 4.320 -4.397 0.000 0.244 268 A CA 0.000 52.141 52.037 0.173 0.000 0.836 268 A CB 0.000 19.074 19.000 0.123 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486