REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3jqf_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.537 176.600 -0.106 0.000 1.382 2 E CA 0.000 56.362 56.400 -0.064 0.000 0.976 2 E CB 0.000 29.676 29.700 -0.041 0.000 0.812 3 A N 3.736 126.480 122.820 -0.126 0.000 2.366 3 A HA 0.567 4.828 4.320 -0.098 0.000 0.272 3 A C -2.225 175.218 177.584 -0.235 0.000 1.135 3 A CA -0.969 50.945 52.037 -0.205 0.000 0.804 3 A CB 0.172 19.045 19.000 -0.212 0.000 1.064 3 A HN 0.273 nan 8.150 nan 0.000 0.499 4 P HA 0.436 nan 4.420 nan 0.000 0.275 4 P C -0.518 176.653 177.300 -0.215 0.000 1.266 4 P CA -0.070 62.850 63.100 -0.300 0.000 0.793 4 P CB 1.030 32.427 31.700 -0.505 0.000 1.074 5 A N -0.147 122.660 122.820 -0.022 0.000 2.414 5 A HA 0.743 5.004 4.320 -0.098 0.000 0.306 5 A C -1.108 176.572 177.584 0.160 0.000 1.054 5 A CA -0.602 51.428 52.037 -0.011 0.000 0.724 5 A CB 1.553 20.502 19.000 -0.084 0.000 1.267 5 A HN 0.605 nan 8.150 nan 0.000 0.418 6 A N 0.976 123.870 122.820 0.124 0.000 2.386 6 A HA 0.723 4.984 4.320 -0.098 0.000 0.311 6 A C -1.017 176.617 177.584 0.084 0.000 1.068 6 A CA -0.489 51.588 52.037 0.067 0.000 0.743 6 A CB 1.445 20.374 19.000 -0.118 0.000 1.258 6 A HN 1.227 nan 8.150 nan 0.000 0.429 7 V N 2.186 122.149 119.914 0.080 0.000 2.394 7 V HA 0.454 4.516 4.120 -0.098 0.000 0.282 7 V C -0.433 175.683 176.094 0.037 0.000 1.031 7 V CA -0.328 62.026 62.300 0.091 0.000 0.881 7 V CB 1.441 33.327 31.823 0.106 0.000 0.982 7 V HN 0.632 nan 8.190 nan 0.000 0.451 8 V N 4.361 124.314 119.914 0.065 0.000 2.378 8 V HA 0.410 4.472 4.120 -0.098 0.000 0.288 8 V C 0.413 176.578 176.094 0.119 0.000 1.016 8 V CA -0.608 61.723 62.300 0.051 0.000 0.840 8 V CB 1.901 33.744 31.823 0.034 0.000 0.994 8 V HN 0.995 nan 8.190 nan 0.000 0.431 9 T N 0.829 115.435 114.554 0.087 0.000 2.910 9 T HA 0.524 4.815 4.350 -0.098 0.000 0.293 9 T C 1.044 175.911 174.700 0.279 0.000 1.015 9 T CA 0.359 62.570 62.100 0.184 0.000 1.094 9 T CB 1.326 70.147 68.868 -0.078 0.000 0.968 9 T HN 1.954 nan 8.240 nan 0.000 0.521 10 G N 1.076 110.178 108.800 0.504 0.000 2.338 10 G HA2 -0.018 3.883 3.960 -0.098 0.000 0.296 10 G HA3 -0.018 3.883 3.960 -0.098 0.000 0.296 10 G C 0.621 175.611 174.900 0.149 0.000 1.040 10 G CA 0.012 45.263 45.100 0.252 0.000 1.004 10 G HN 1.558 nan 8.290 nan 0.000 0.509 11 A N -0.940 121.966 122.820 0.144 0.000 2.345 11 A HA 0.734 4.995 4.320 -0.098 0.000 0.225 11 A C 2.306 179.922 177.584 0.054 0.000 1.243 11 A CA 1.216 53.307 52.037 0.090 0.000 0.875 11 A CB -0.072 18.986 19.000 0.097 0.000 0.929 11 A HN 1.720 nan 8.150 nan 0.000 0.502 12 A N 0.089 122.939 122.820 0.051 0.000 1.969 12 A HA 0.097 4.358 4.320 -0.098 0.000 0.218 12 A C 1.128 178.706 177.584 -0.010 0.000 1.169 12 A CA 1.155 53.191 52.037 -0.003 0.000 0.635 12 A CB 0.031 19.012 19.000 -0.032 0.000 0.810 12 A HN 0.464 nan 8.150 nan 0.000 0.445 13 K N -3.035 117.370 120.400 0.010 0.000 2.469 13 K HA 0.580 4.841 4.320 -0.098 0.000 0.268 13 K C -0.010 176.594 176.600 0.006 0.000 1.027 13 K CA -1.053 55.236 56.287 0.003 0.000 0.893 13 K CB 1.766 34.270 32.500 0.006 0.000 1.460 13 K HN 0.219 nan 8.250 nan 0.000 0.449 14 R N -0.355 120.144 120.500 -0.002 0.000 3.835 14 R HA -0.313 3.968 4.340 -0.098 0.000 0.455 14 R C 1.537 177.832 176.300 -0.008 0.000 0.241 14 R CA 1.670 57.766 56.100 -0.007 0.000 1.439 14 R CB -1.516 28.780 30.300 -0.007 0.000 0.987 14 R HN 0.629 nan 8.270 nan 0.000 0.570 15 I N 0.352 120.914 120.570 -0.014 0.000 2.252 15 I HA -0.164 3.947 4.170 -0.098 0.000 0.245 15 I C 2.522 178.636 176.117 -0.005 0.000 1.102 15 I CA 1.754 63.044 61.300 -0.017 0.000 1.385 15 I CB -0.607 37.375 38.000 -0.030 0.000 1.064 15 I HN 0.758 nan 8.210 nan 0.000 0.414 16 G N 0.773 109.578 108.800 0.009 0.000 2.440 16 G HA2 -0.314 3.588 3.960 -0.098 0.000 0.218 16 G HA3 -0.314 3.588 3.960 -0.098 0.000 0.218 16 G C 1.751 176.662 174.900 0.018 0.000 1.154 16 G CA 0.972 46.085 45.100 0.022 0.000 0.767 16 G HN 0.311 nan 8.290 nan 0.000 0.552 17 R N 0.618 121.126 120.500 0.013 0.000 2.081 17 R HA 0.076 4.358 4.340 -0.098 0.000 0.235 17 R C 2.824 179.124 176.300 0.001 0.000 1.131 17 R CA 1.569 57.672 56.100 0.005 0.000 0.960 17 R CB -0.484 29.814 30.300 -0.003 0.000 0.856 17 R HN 0.254 nan 8.270 nan 0.000 0.436 18 A N 1.142 123.960 122.820 -0.002 0.000 1.908 18 A HA -0.156 4.106 4.320 -0.098 0.000 0.218 18 A C 2.167 179.749 177.584 -0.003 0.000 1.181 18 A CA 1.621 53.657 52.037 -0.003 0.000 0.627 18 A CB -0.533 18.463 19.000 -0.007 0.000 0.818 18 A HN 0.408 nan 8.150 nan 0.000 0.445 19 I N -0.414 120.151 120.570 -0.009 0.000 2.202 19 I HA -0.261 3.850 4.170 -0.098 0.000 0.242 19 I C 2.993 179.097 176.117 -0.021 0.000 1.091 19 I CA 1.046 62.332 61.300 -0.022 0.000 1.368 19 I CB -0.380 37.601 38.000 -0.031 0.000 1.058 19 I HN 0.352 nan 8.210 nan 0.000 0.410 20 A N 0.422 123.241 122.820 -0.003 0.000 1.902 20 A HA -0.161 4.100 4.320 -0.098 0.000 0.217 20 A C 2.451 180.060 177.584 0.040 0.000 1.181 20 A CA 1.821 53.866 52.037 0.013 0.000 0.623 20 A CB -1.015 18.000 19.000 0.025 0.000 0.818 20 A HN 0.236 nan 8.150 nan 0.000 0.443 21 V N 0.027 119.958 119.914 0.028 0.000 2.295 21 V HA -0.280 3.781 4.120 -0.098 0.000 0.246 21 V C 2.561 178.703 176.094 0.080 0.000 1.049 21 V CA 2.482 64.810 62.300 0.047 0.000 1.024 21 V CB -0.610 31.224 31.823 0.018 0.000 0.648 21 V HN 0.663 nan 8.190 nan 0.000 0.447 22 K N -0.419 120.007 120.400 0.043 0.000 2.057 22 K HA -0.122 4.140 4.320 -0.098 0.000 0.206 22 K C 2.144 178.772 176.600 0.047 0.000 1.050 22 K CA 1.310 57.621 56.287 0.040 0.000 0.935 22 K CB -0.193 32.317 32.500 0.017 0.000 0.715 22 K HN 0.358 nan 8.250 nan 0.000 0.439 23 L N 0.166 121.393 121.223 0.008 0.000 2.012 23 L HA -0.265 4.016 4.340 -0.098 0.000 0.210 23 L C 2.771 179.735 176.870 0.156 0.000 1.073 23 L CA 1.564 56.389 54.840 -0.025 0.000 0.748 23 L CB -0.714 41.218 42.059 -0.211 0.000 0.891 23 L HN 0.444 nan 8.230 nan 0.000 0.431 24 H N 0.376 119.478 119.070 0.053 0.000 2.319 24 H HA -0.194 4.302 4.556 -0.100 0.000 0.299 24 H C 2.179 177.539 175.328 0.053 0.000 1.092 24 H CA 1.980 58.061 56.048 0.055 0.000 1.302 24 H CB 0.165 29.941 29.762 0.023 0.000 1.373 24 H HN 0.459 nan 8.280 nan 0.000 0.497 25 Q N -0.555 119.315 119.800 0.117 0.000 2.226 25 Q HA -0.080 4.201 4.340 -0.098 0.000 0.204 25 Q C 1.909 177.920 176.000 0.019 0.000 0.975 25 Q CA 1.670 57.509 55.803 0.059 0.000 0.866 25 Q CB 0.153 28.937 28.738 0.076 0.000 0.915 25 Q HN 0.400 nan 8.270 nan 0.000 0.440 26 T N -1.251 113.339 114.554 0.060 0.000 3.088 26 T HA 0.098 4.389 4.350 -0.098 0.000 0.259 26 T C 1.119 175.829 174.700 0.017 0.000 1.122 26 T CA 0.876 63.024 62.100 0.081 0.000 1.095 26 T CB 0.321 69.300 68.868 0.185 0.000 0.930 26 T HN 0.591 nan 8.240 nan 0.000 0.508 27 G N 0.082 108.849 108.800 -0.055 0.000 2.192 27 G HA2 -0.180 3.722 3.960 -0.098 0.000 0.193 27 G HA3 -0.180 3.722 3.960 -0.098 0.000 0.193 27 G C -0.122 174.620 174.900 -0.263 0.000 0.999 27 G CA -0.775 44.211 45.100 -0.190 0.000 0.659 27 G HN 0.465 nan 8.290 nan 0.000 0.503 28 Y N 1.402 121.587 120.300 -0.191 0.000 2.336 28 Y HA 0.590 5.083 4.550 -0.096 0.000 0.331 28 Y C 1.496 177.244 175.900 -0.253 0.000 1.211 28 Y CA -0.123 57.864 58.100 -0.188 0.000 1.346 28 Y CB 0.540 38.931 38.460 -0.116 0.000 1.271 28 Y HN 0.118 nan 8.280 nan 0.000 0.538 29 R N 1.554 121.913 120.500 -0.235 0.000 2.490 29 R HA 0.578 4.859 4.340 -0.098 0.000 0.278 29 R C -1.062 175.019 176.300 -0.366 0.000 1.069 29 R CA -0.793 55.000 56.100 -0.512 0.000 1.080 29 R CB 0.897 30.419 30.300 -1.296 0.000 1.030 29 R HN 0.517 nan 8.270 nan 0.000 0.491 30 V N -0.958 118.859 119.914 -0.162 0.000 2.709 30 V HA 0.508 4.570 4.120 -0.098 0.000 0.308 30 V C -0.429 175.844 176.094 0.299 0.000 1.062 30 V CA -1.021 61.333 62.300 0.089 0.000 0.901 30 V CB 2.085 33.973 31.823 0.110 0.000 1.003 30 V HN 0.398 nan 8.190 nan 0.000 0.425 31 V N 5.750 125.840 119.914 0.293 0.000 2.364 31 V HA 0.382 4.443 4.120 -0.098 0.000 0.272 31 V C 0.145 176.360 176.094 0.201 0.000 1.036 31 V CA -0.369 62.095 62.300 0.274 0.000 0.880 31 V CB 1.124 33.092 31.823 0.242 0.000 0.991 31 V HN 0.728 nan 8.190 nan 0.000 0.460 32 I N 5.705 126.389 120.570 0.190 0.000 2.260 32 I HA 0.175 4.287 4.170 -0.098 0.000 0.297 32 I C 0.630 176.888 176.117 0.235 0.000 1.143 32 I CA 0.115 61.518 61.300 0.172 0.000 1.271 32 I CB -0.465 37.605 38.000 0.116 0.000 1.461 32 I HN 0.672 nan 8.210 nan 0.000 0.530 33 H N 8.298 127.461 119.070 0.156 0.000 2.629 33 H HA 0.289 4.786 4.556 -0.099 0.000 0.357 33 H C -1.394 174.070 175.328 0.228 0.000 1.121 33 H CA 0.097 56.231 56.048 0.143 0.000 1.406 33 H CB 1.161 30.962 29.762 0.065 0.000 1.456 33 H HN 0.533 nan 8.280 nan 0.000 0.579 34 Y N 1.939 121.660 120.300 -0.963 0.000 2.670 34 Y HA 0.265 4.756 4.550 -0.099 0.000 0.334 34 Y C 0.084 175.687 175.900 -0.494 0.000 1.185 34 Y CA -0.889 56.841 58.100 -0.617 0.000 1.053 34 Y CB 1.115 39.444 38.460 -0.219 0.000 1.298 34 Y HN 0.705 nan 8.280 nan 0.000 0.459 35 H N 0.031 118.975 119.070 -0.210 0.000 2.302 35 H HA 0.271 4.768 4.556 -0.098 0.000 0.252 35 H C 0.062 175.421 175.328 0.051 0.000 1.017 35 H CA 0.389 56.352 56.048 -0.143 0.000 1.404 35 H CB 0.599 30.368 29.762 0.012 0.000 1.394 35 H HN 0.708 nan 8.280 nan 0.000 0.560 36 N N 0.513 119.133 118.700 -0.134 0.000 2.388 36 N HA 0.023 4.704 4.740 -0.098 0.000 0.176 36 N C 0.169 175.712 175.510 0.054 0.000 1.062 36 N CA 0.316 53.288 53.050 -0.131 0.000 0.895 36 N CB 0.574 38.937 38.487 -0.207 0.000 1.018 36 N HN 0.061 nan 8.380 nan 0.000 0.456 37 S N 1.199 116.970 115.700 0.119 0.000 3.983 37 S HA 0.329 4.740 4.470 -0.098 0.000 0.194 37 S C 1.341 175.791 174.600 -0.251 0.000 1.464 37 S CA -0.354 57.834 58.200 -0.020 0.000 1.021 37 S CB 0.303 63.496 63.200 -0.011 0.000 1.424 37 S HN 0.309 nan 8.310 nan 0.000 0.473 38 A N 1.733 124.392 122.820 -0.268 0.000 1.902 38 A HA -0.150 4.111 4.320 -0.098 0.000 0.217 38 A C 2.061 179.394 177.584 -0.417 0.000 1.181 38 A CA 1.464 53.148 52.037 -0.589 0.000 0.623 38 A CB -0.372 18.545 19.000 -0.138 0.000 0.818 38 A HN 0.633 nan 8.150 nan 0.000 0.443 39 E N -0.187 119.882 120.200 -0.219 0.000 2.051 39 E HA -0.112 4.180 4.350 -0.098 0.000 0.192 39 E C 2.147 178.648 176.600 -0.165 0.000 0.991 39 E CA 1.114 57.421 56.400 -0.154 0.000 0.799 39 E CB -0.282 29.363 29.700 -0.093 0.000 0.748 39 E HN 0.518 nan 8.360 nan 0.000 0.449 40 A N 1.158 123.881 122.820 -0.162 0.000 1.902 40 A HA -0.121 4.140 4.320 -0.098 0.000 0.217 40 A C 2.397 179.882 177.584 -0.165 0.000 1.181 40 A CA 1.886 53.844 52.037 -0.131 0.000 0.623 40 A CB -0.876 18.069 19.000 -0.092 0.000 0.818 40 A HN 0.431 nan 8.150 nan 0.000 0.443 41 A N -0.520 122.129 122.820 -0.285 0.000 1.865 41 A HA -0.049 4.212 4.320 -0.098 0.000 0.217 41 A C 2.236 179.692 177.584 -0.213 0.000 1.191 41 A CA 1.938 53.794 52.037 -0.301 0.000 0.623 41 A CB -1.100 17.497 19.000 -0.672 0.000 0.826 41 A HN 0.438 nan 8.150 nan 0.000 0.444 42 V N -0.373 119.392 119.914 -0.249 0.000 2.407 42 V HA -0.216 3.846 4.120 -0.098 0.000 0.248 42 V C 2.805 178.843 176.094 -0.094 0.000 1.055 42 V CA 2.310 64.526 62.300 -0.141 0.000 1.049 42 V CB -0.768 30.977 31.823 -0.131 0.000 0.662 42 V HN 0.661 nan 8.190 nan 0.000 0.455 43 S N -0.281 115.360 115.700 -0.100 0.000 2.368 43 S HA -0.187 4.225 4.470 -0.098 0.000 0.225 43 S C 1.934 176.495 174.600 -0.065 0.000 1.030 43 S CA 1.912 60.069 58.200 -0.071 0.000 0.999 43 S CB -0.328 62.831 63.200 -0.068 0.000 0.844 43 S HN 0.438 nan 8.310 nan 0.000 0.459 44 L N 1.962 123.141 121.223 -0.073 0.000 1.994 44 L HA 0.078 4.360 4.340 -0.098 0.000 0.208 44 L C 2.484 179.311 176.870 -0.073 0.000 1.071 44 L CA 2.293 57.093 54.840 -0.067 0.000 0.745 44 L CB -1.397 40.627 42.059 -0.059 0.000 0.892 44 L HN 0.302 nan 8.230 nan 0.000 0.431 45 A N -0.653 122.133 122.820 -0.057 0.000 1.883 45 A HA -0.256 4.006 4.320 -0.098 0.000 0.217 45 A C 2.011 179.571 177.584 -0.041 0.000 1.186 45 A CA 1.976 53.992 52.037 -0.036 0.000 0.624 45 A CB -1.046 17.953 19.000 -0.002 0.000 0.822 45 A HN 0.560 nan 8.150 nan 0.000 0.444 46 D N -0.205 120.173 120.400 -0.038 0.000 2.106 46 D HA -0.177 4.405 4.640 -0.098 0.000 0.191 46 D C 1.954 178.231 176.300 -0.038 0.000 0.997 46 D CA 1.667 55.650 54.000 -0.029 0.000 0.834 46 D CB -0.486 40.297 40.800 -0.030 0.000 0.956 46 D HN 0.654 nan 8.370 nan 0.000 0.448 47 E N 0.101 120.270 120.200 -0.053 0.000 2.058 47 E HA -0.153 4.138 4.350 -0.098 0.000 0.194 47 E C 2.457 179.002 176.600 -0.092 0.000 0.997 47 E CA 0.633 56.998 56.400 -0.059 0.000 0.801 47 E CB -0.194 29.469 29.700 -0.061 0.000 0.746 47 E HN 0.310 nan 8.360 nan 0.000 0.450 48 L N 1.172 122.290 121.223 -0.174 0.000 2.046 48 L HA -0.178 4.103 4.340 -0.098 0.000 0.208 48 L C 2.131 178.906 176.870 -0.159 0.000 1.077 48 L CA 0.763 55.374 54.840 -0.381 0.000 0.747 48 L CB -0.564 41.100 42.059 -0.659 0.000 0.896 48 L HN 0.117 nan 8.230 nan 0.000 0.432 49 N N 0.394 119.063 118.700 -0.051 0.000 2.244 49 N HA -0.176 4.505 4.740 -0.098 0.000 0.183 49 N C 1.833 177.366 175.510 0.038 0.000 1.016 49 N CA 0.989 54.059 53.050 0.034 0.000 0.866 49 N CB -0.106 38.406 38.487 0.041 0.000 0.980 49 N HN 0.181 nan 8.380 nan 0.000 0.430 50 K N 1.640 122.048 120.400 0.014 0.000 2.148 50 K HA -0.097 4.164 4.320 -0.098 0.000 0.204 50 K C 1.796 178.418 176.600 0.037 0.000 1.050 50 K CA 0.983 57.282 56.287 0.020 0.000 0.942 50 K CB -0.089 32.414 32.500 0.005 0.000 0.724 50 K HN -0.000 nan 8.250 nan 0.000 0.446 51 E N 0.306 120.537 120.200 0.052 0.000 2.028 51 E HA -0.009 4.282 4.350 -0.098 0.000 0.190 51 E C -0.263 176.406 176.600 0.116 0.000 0.984 51 E CA 1.278 57.735 56.400 0.096 0.000 0.800 51 E CB 0.284 30.074 29.700 0.150 0.000 0.758 51 E HN 0.129 nan 8.360 nan 0.000 0.448 52 R N 0.320 120.917 120.500 0.161 0.000 2.502 52 R HA 0.283 4.564 4.340 -0.098 0.000 0.298 52 R C -0.922 175.450 176.300 0.120 0.000 1.018 52 R CA -0.185 55.987 56.100 0.120 0.000 0.899 52 R CB 1.834 32.191 30.300 0.094 0.000 1.181 52 R HN 0.164 nan 8.270 nan 0.000 0.444 53 S N 2.891 118.640 115.700 0.081 0.000 2.558 53 S HA -0.047 4.364 4.470 -0.098 0.000 0.293 53 S C 0.617 175.280 174.600 0.105 0.000 1.292 53 S CA -0.230 58.017 58.200 0.078 0.000 1.063 53 S CB 0.298 63.531 63.200 0.055 0.000 0.831 53 S HN 0.812 nan 8.310 nan 0.000 0.499 54 N N 0.444 119.216 118.700 0.121 0.000 2.754 54 N HA -0.151 4.531 4.740 -0.098 0.000 0.248 54 N C 0.489 176.168 175.510 0.283 0.000 1.093 54 N CA 1.374 54.527 53.050 0.171 0.000 0.699 54 N CB -1.917 36.651 38.487 0.135 0.000 1.016 54 N HN 1.066 nan 8.380 nan 0.000 0.552 55 T N -3.958 110.751 114.554 0.259 0.000 3.084 55 T HA 0.608 4.900 4.350 -0.098 0.000 0.270 55 T C 0.319 175.177 174.700 0.264 0.000 1.008 55 T CA 0.367 62.599 62.100 0.221 0.000 0.900 55 T CB 0.905 69.895 68.868 0.202 0.000 1.084 55 T HN 0.473 nan 8.240 nan 0.000 0.538 56 A N 1.248 124.280 122.820 0.353 0.000 2.459 56 A HA 0.768 5.029 4.320 -0.098 0.000 0.296 56 A C -0.634 177.117 177.584 0.278 0.000 1.039 56 A CA -0.747 51.475 52.037 0.307 0.000 0.698 56 A CB 1.665 20.721 19.000 0.094 0.000 1.261 56 A HN 0.932 nan 8.150 nan 0.000 0.405 57 V N 0.399 120.483 119.914 0.283 0.000 3.001 57 V HA 0.945 5.006 4.120 -0.098 0.000 0.314 57 V C 0.105 176.285 176.094 0.144 0.000 1.099 57 V CA -0.508 61.874 62.300 0.137 0.000 0.989 57 V CB 1.210 33.041 31.823 0.013 0.000 1.040 57 V HN 1.718 nan 8.190 nan 0.000 0.434 58 V N -0.487 119.504 119.914 0.128 0.000 2.834 58 V HA 0.870 4.931 4.120 -0.098 0.000 0.313 58 V C -0.072 176.145 176.094 0.206 0.000 1.060 58 V CA -0.409 62.010 62.300 0.199 0.000 0.989 58 V CB 1.268 33.222 31.823 0.219 0.000 1.041 58 V HN 1.578 nan 8.190 nan 0.000 0.459 59 C N 4.079 123.515 119.300 0.226 0.000 2.620 59 C HA 0.448 4.850 4.460 -0.098 0.000 0.356 59 C C -0.602 174.314 174.990 -0.125 0.000 1.082 59 C CA -0.303 58.774 59.018 0.098 0.000 1.293 59 C CB 0.912 28.729 27.740 0.129 0.000 1.836 59 C HN 1.110 nan 8.230 nan 0.000 0.453 60 Q N 3.293 122.902 119.800 -0.319 0.000 2.261 60 Q HA 0.726 5.007 4.340 -0.098 0.000 0.252 60 Q C -0.545 175.328 176.000 -0.212 0.000 0.915 60 Q CA 0.242 55.616 55.803 -0.715 0.000 0.915 60 Q CB 1.792 30.124 28.738 -0.676 0.000 1.204 60 Q HN 1.068 nan 8.270 nan 0.000 0.421 61 A N 3.610 126.371 122.820 -0.097 0.000 2.555 61 A HA 0.290 4.552 4.320 -0.098 0.000 0.297 61 A C -1.502 176.153 177.584 0.118 0.000 1.060 61 A CA -0.792 51.294 52.037 0.080 0.000 0.710 61 A CB 1.314 20.378 19.000 0.107 0.000 1.282 61 A HN 0.686 nan 8.150 nan 0.000 0.399 62 D N 1.579 121.972 120.400 -0.011 0.000 2.308 62 D HA 0.413 4.994 4.640 -0.098 0.000 0.251 62 D C 0.382 176.582 176.300 -0.167 0.000 1.127 62 D CA -0.029 53.788 54.000 -0.306 0.000 0.876 62 D CB 0.857 41.544 40.800 -0.188 0.000 1.176 62 D HN 0.390 nan 8.370 nan 0.000 0.446 63 L N 2.728 123.836 121.223 -0.192 0.000 2.700 63 L HA 0.137 4.418 4.340 -0.098 0.000 0.234 63 L C 0.723 177.551 176.870 -0.069 0.000 1.156 63 L CA -0.187 54.593 54.840 -0.101 0.000 0.946 63 L CB 0.040 42.047 42.059 -0.086 0.000 1.216 63 L HN 0.287 nan 8.230 nan 0.000 0.493 64 T N 0.809 115.311 114.554 -0.086 0.000 2.946 64 T HA -0.072 4.220 4.350 -0.098 0.000 0.312 64 T C 0.474 175.167 174.700 -0.012 0.000 1.066 64 T CA 0.065 62.147 62.100 -0.030 0.000 1.138 64 T CB 0.332 69.189 68.868 -0.018 0.000 1.014 64 T HN 0.128 nan 8.240 nan 0.000 0.544 65 N N 1.736 120.439 118.700 0.005 0.000 2.454 65 N HA 0.284 4.965 4.740 -0.098 0.000 0.254 65 N C -0.281 175.235 175.510 0.011 0.000 1.228 65 N CA 0.334 53.390 53.050 0.010 0.000 0.900 65 N CB 0.326 38.821 38.487 0.013 0.000 1.089 65 N HN 0.841 nan 8.380 nan 0.000 0.449 66 S N 1.709 117.417 115.700 0.012 0.000 2.643 66 S HA 0.281 4.693 4.470 -0.098 0.000 0.266 66 S C -0.004 174.604 174.600 0.014 0.000 1.130 66 S CA -0.905 57.302 58.200 0.012 0.000 0.817 66 S CB 0.300 63.506 63.200 0.010 0.000 1.107 66 S HN 0.434 nan 8.310 nan 0.000 0.471 67 N N 0.279 118.987 118.700 0.013 0.000 2.520 67 N HA 0.040 4.721 4.740 -0.098 0.000 0.185 67 N C 1.341 176.858 175.510 0.012 0.000 1.068 67 N CA 1.035 54.093 53.050 0.014 0.000 0.911 67 N CB -0.371 38.123 38.487 0.011 0.000 0.961 67 N HN 0.483 nan 8.380 nan 0.000 0.446 68 V N 0.368 120.287 119.914 0.009 0.000 3.590 68 V HA 0.046 4.107 4.120 -0.098 0.000 0.265 68 V C 2.002 178.097 176.094 0.003 0.000 1.239 68 V CA 0.099 62.403 62.300 0.006 0.000 1.117 68 V CB -0.169 31.657 31.823 0.005 0.000 0.818 68 V HN 0.129 nan 8.190 nan 0.000 0.451 69 L N 1.947 123.173 121.223 0.005 0.000 2.043 69 L HA -0.095 4.187 4.340 -0.098 0.000 0.212 69 L C -0.177 176.692 176.870 -0.002 0.000 1.075 69 L CA 2.636 57.476 54.840 -0.000 0.000 0.752 69 L CB -1.545 40.518 42.059 0.007 0.000 0.891 69 L HN 0.265 nan 8.230 nan 0.000 0.432 70 P HA -0.182 nan 4.420 nan 0.000 0.216 70 P C 1.580 178.870 177.300 -0.017 0.000 1.153 70 P CA 2.175 65.271 63.100 -0.006 0.000 0.858 70 P CB -0.245 31.458 31.700 0.004 0.000 0.789 71 A N -0.693 122.121 122.820 -0.010 0.000 1.902 71 A HA -0.168 4.094 4.320 -0.098 0.000 0.217 71 A C 2.378 179.956 177.584 -0.010 0.000 1.181 71 A CA 2.149 54.180 52.037 -0.011 0.000 0.623 71 A CB -1.559 17.437 19.000 -0.006 0.000 0.818 71 A HN 0.124 nan 8.150 nan 0.000 0.443 72 S N -0.818 114.876 115.700 -0.010 0.000 2.370 72 S HA -0.211 4.200 4.470 -0.098 0.000 0.226 72 S C 1.940 176.529 174.600 -0.019 0.000 1.033 72 S CA 1.528 59.721 58.200 -0.011 0.000 1.011 72 S CB -0.688 62.503 63.200 -0.014 0.000 0.852 72 S HN 0.727 nan 8.310 nan 0.000 0.457 73 C N 1.203 120.485 119.300 -0.030 0.000 2.446 73 C HA 0.005 4.406 4.460 -0.098 0.000 0.277 73 C C 2.662 177.641 174.990 -0.017 0.000 1.275 73 C CA 0.350 59.344 59.018 -0.039 0.000 1.727 73 C CB -1.158 26.551 27.740 -0.052 0.000 2.010 73 C HN 0.670 nan 8.230 nan 0.000 0.486 74 E N 1.079 121.268 120.200 -0.019 0.000 2.058 74 E HA -0.294 3.997 4.350 -0.098 0.000 0.194 74 E C 2.039 178.646 176.600 0.011 0.000 0.997 74 E CA 1.735 58.128 56.400 -0.012 0.000 0.801 74 E CB -0.114 29.571 29.700 -0.025 0.000 0.746 74 E HN 0.586 nan 8.360 nan 0.000 0.450 75 E N 0.607 120.813 120.200 0.009 0.000 2.110 75 E HA -0.156 4.135 4.350 -0.098 0.000 0.193 75 E C 1.867 178.493 176.600 0.043 0.000 0.988 75 E CA 1.145 57.558 56.400 0.022 0.000 0.804 75 E CB -0.251 29.457 29.700 0.014 0.000 0.745 75 E HN 0.400 nan 8.360 nan 0.000 0.458 76 I N 0.290 120.883 120.570 0.039 0.000 2.179 76 I HA -0.255 3.857 4.170 -0.098 0.000 0.242 76 I C 1.919 178.096 176.117 0.099 0.000 1.088 76 I CA 0.683 62.018 61.300 0.058 0.000 1.357 76 I CB -0.274 37.732 38.000 0.010 0.000 1.051 76 I HN 0.196 nan 8.210 nan 0.000 0.409 77 I N 0.805 121.442 120.570 0.113 0.000 2.179 77 I HA -0.261 3.850 4.170 -0.098 0.000 0.242 77 I C 2.186 178.466 176.117 0.272 0.000 1.088 77 I CA 1.524 62.945 61.300 0.202 0.000 1.357 77 I CB -1.729 36.398 38.000 0.212 0.000 1.051 77 I HN 0.316 nan 8.210 nan 0.000 0.409 78 N N 1.108 119.912 118.700 0.173 0.000 2.137 78 N HA -0.150 4.531 4.740 -0.098 0.000 0.190 78 N C 1.991 177.594 175.510 0.154 0.000 1.017 78 N CA 1.484 54.629 53.050 0.157 0.000 0.859 78 N CB -0.390 38.130 38.487 0.054 0.000 1.002 78 N HN 0.274 nan 8.380 nan 0.000 0.428 79 S N -0.144 115.620 115.700 0.106 0.000 2.399 79 S HA -0.113 4.298 4.470 -0.098 0.000 0.231 79 S C 2.226 176.841 174.600 0.025 0.000 1.022 79 S CA 0.660 58.892 58.200 0.053 0.000 0.983 79 S CB -0.445 62.786 63.200 0.051 0.000 0.803 79 S HN 0.530 nan 8.310 nan 0.000 0.480 80 C N 0.898 120.253 119.300 0.092 0.000 2.453 80 C HA -0.008 4.393 4.460 -0.098 0.000 0.277 80 C C 2.231 177.219 174.990 -0.004 0.000 1.262 80 C CA 0.441 59.507 59.018 0.081 0.000 1.718 80 C CB -1.612 26.182 27.740 0.090 0.000 2.031 80 C HN 0.577 nan 8.230 nan 0.000 0.480 81 F N 0.910 120.888 119.950 0.047 0.000 2.171 81 F HA -0.052 4.417 4.527 -0.096 0.000 0.300 81 F C 2.645 178.433 175.800 -0.020 0.000 1.090 81 F CA 1.943 59.957 58.000 0.023 0.000 1.293 81 F CB -0.570 38.428 39.000 -0.003 0.000 1.013 81 F HN 0.204 nan 8.300 nan 0.000 0.486 82 R N 0.417 120.987 120.500 0.116 0.000 2.081 82 R HA -0.135 4.147 4.340 -0.098 0.000 0.235 82 R C 2.279 178.518 176.300 -0.102 0.000 1.131 82 R CA 1.375 57.483 56.100 0.014 0.000 0.960 82 R CB -0.422 29.877 30.300 -0.002 0.000 0.856 82 R HN 0.260 nan 8.270 nan 0.000 0.436 83 A N -0.553 122.099 122.820 -0.280 0.000 1.898 83 A HA -0.002 4.260 4.320 -0.098 0.000 0.214 83 A C 1.438 178.671 177.584 -0.586 0.000 1.183 83 A CA 0.922 52.574 52.037 -0.642 0.000 0.622 83 A CB -0.094 18.142 19.000 -1.272 0.000 0.824 83 A HN 0.431 nan 8.150 nan 0.000 0.444 84 F N -2.474 117.479 119.950 0.005 0.000 2.817 84 F HA 0.388 4.858 4.527 -0.095 0.000 0.333 84 F C 1.675 177.453 175.800 -0.036 0.000 1.085 84 F CA 0.328 58.315 58.000 -0.022 0.000 1.170 84 F CB 0.813 39.788 39.000 -0.042 0.000 1.066 84 F HN 0.350 nan 8.300 nan 0.000 0.564 85 G N 2.084 110.956 108.800 0.120 0.000 2.159 85 G HA2 -0.280 3.621 3.960 -0.098 0.000 0.256 85 G HA3 -0.280 3.621 3.960 -0.098 0.000 0.256 85 G C 0.157 175.120 174.900 0.104 0.000 0.977 85 G CA 0.345 45.526 45.100 0.135 0.000 0.652 85 G HN 0.540 nan 8.290 nan 0.000 0.531 86 R N -2.398 117.991 120.500 -0.185 0.000 2.741 86 R HA 0.637 4.918 4.340 -0.098 0.000 0.276 86 R C -1.563 174.225 176.300 -0.853 0.000 1.028 86 R CA -0.421 55.393 56.100 -0.477 0.000 0.865 86 R CB 0.794 31.014 30.300 -0.135 0.000 1.268 86 R HN 0.824 nan 8.270 nan 0.000 0.475 87 C N 1.671 120.473 119.300 -0.831 0.000 2.789 87 C HA 0.395 4.796 4.460 -0.098 0.000 0.367 87 C C -0.377 174.562 174.990 -0.085 0.000 1.062 87 C CA -0.326 58.439 59.018 -0.421 0.000 1.297 87 C CB 0.456 27.884 27.740 -0.520 0.000 1.794 87 C HN 1.024 nan 8.230 nan 0.000 0.474 88 D N 2.094 122.563 120.400 0.115 0.000 2.324 88 D HA 0.207 4.788 4.640 -0.098 0.000 0.212 88 D C 0.127 176.675 176.300 0.414 0.000 0.984 88 D CA 0.790 54.931 54.000 0.236 0.000 0.885 88 D CB 0.554 41.467 40.800 0.188 0.000 0.996 88 D HN 0.384 nan 8.370 nan 0.000 0.505 89 V N 1.155 121.264 119.914 0.326 0.000 2.760 89 V HA 0.426 4.487 4.120 -0.098 0.000 0.309 89 V C -1.458 174.620 176.094 -0.026 0.000 1.077 89 V CA -1.010 61.334 62.300 0.073 0.000 0.910 89 V CB 2.622 34.402 31.823 -0.072 0.000 1.008 89 V HN -0.046 nan 8.190 nan 0.000 0.424 90 L N 5.755 126.784 121.223 -0.324 0.000 2.356 90 L HA 0.813 5.094 4.340 -0.098 0.000 0.277 90 L C -0.959 175.772 176.870 -0.233 0.000 0.996 90 L CA -0.147 54.525 54.840 -0.279 0.000 0.822 90 L CB 1.973 43.734 42.059 -0.496 0.000 1.256 90 L HN 0.416 nan 8.230 nan 0.000 0.413 91 V N 5.049 124.879 119.914 -0.140 0.000 2.378 91 V HA 0.479 4.540 4.120 -0.098 0.000 0.288 91 V C -0.327 175.718 176.094 -0.082 0.000 1.016 91 V CA -0.683 61.549 62.300 -0.114 0.000 0.840 91 V CB 1.415 33.183 31.823 -0.091 0.000 0.994 91 V HN 0.733 nan 8.190 nan 0.000 0.431 92 N N 3.910 122.559 118.700 -0.085 0.000 2.645 92 N HA 0.162 4.843 4.740 -0.098 0.000 0.233 92 N C 0.629 176.117 175.510 -0.036 0.000 1.058 92 N CA 0.062 53.074 53.050 -0.063 0.000 0.942 92 N CB 1.058 39.504 38.487 -0.069 0.000 1.210 92 N HN 0.790 nan 8.380 nan 0.000 0.512 93 N N 1.312 120.006 118.700 -0.011 0.000 2.463 93 N HA 0.078 4.759 4.740 -0.098 0.000 0.183 93 N C 0.243 175.778 175.510 0.041 0.000 1.064 93 N CA -0.148 52.908 53.050 0.010 0.000 0.879 93 N CB 0.312 38.809 38.487 0.017 0.000 1.148 93 N HN 0.385 nan 8.380 nan 0.000 0.451 94 A N 0.227 123.087 122.820 0.067 0.000 2.531 94 A HA 0.418 4.680 4.320 -0.098 0.000 0.236 94 A C -0.012 177.627 177.584 0.091 0.000 1.062 94 A CA 0.388 52.491 52.037 0.109 0.000 0.760 94 A CB -0.052 19.037 19.000 0.149 0.000 0.995 94 A HN 0.285 nan 8.150 nan 0.000 0.501 95 S N 0.801 116.574 115.700 0.123 0.000 2.584 95 S HA 0.558 4.970 4.470 -0.098 0.000 0.280 95 S C -0.524 174.195 174.600 0.199 0.000 1.162 95 S CA 0.037 58.325 58.200 0.148 0.000 0.951 95 S CB 0.645 63.935 63.200 0.151 0.000 1.108 95 S HN 2.026 nan 8.310 nan 0.000 0.464 96 A N 3.653 126.596 122.820 0.206 0.000 2.340 96 A HA 0.804 5.065 4.320 -0.098 0.000 0.268 96 A C -0.698 177.055 177.584 0.281 0.000 1.100 96 A CA -0.344 51.834 52.037 0.235 0.000 0.803 96 A CB 0.148 19.262 19.000 0.190 0.000 1.043 96 A HN 1.349 nan 8.150 nan 0.000 0.488 97 F N 3.450 123.430 119.950 0.050 0.000 2.915 97 F HA 0.559 5.031 4.527 -0.092 0.000 0.350 97 F C -1.454 174.409 175.800 0.104 0.000 1.248 97 F CA -0.526 57.440 58.000 -0.056 0.000 1.084 97 F CB 1.068 39.982 39.000 -0.143 0.000 1.391 97 F HN 0.770 nan 8.300 nan 0.000 0.548 98 Y N 4.011 124.075 120.300 -0.393 0.000 2.662 98 Y HA 0.676 5.168 4.550 -0.097 0.000 0.334 98 Y C -3.261 172.037 175.900 -1.004 0.000 1.185 98 Y CA -2.964 54.795 58.100 -0.568 0.000 1.074 98 Y CB 0.397 38.695 38.460 -0.269 0.000 1.330 98 Y HN 0.208 nan 8.280 nan 0.000 0.458 99 P HA 0.231 nan 4.420 nan 0.000 0.271 99 P C -0.346 176.712 177.300 -0.403 0.000 1.218 99 P CA -0.071 62.312 63.100 -1.194 0.000 0.780 99 P CB 1.167 32.383 31.700 -0.807 0.000 0.901 100 T N -1.379 112.984 114.554 -0.319 0.000 3.305 100 T HA 0.402 4.694 4.350 -0.098 0.000 0.348 100 T C -2.769 171.882 174.700 -0.082 0.000 1.394 100 T CA -2.248 59.783 62.100 -0.113 0.000 1.549 100 T CB -0.154 68.675 68.868 -0.066 0.000 0.962 100 T HN 0.094 nan 8.240 nan 0.000 0.609 101 P HA 0.201 nan 4.420 nan 0.000 0.266 101 P C 0.956 178.248 177.300 -0.014 0.000 1.195 101 P CA -0.421 62.658 63.100 -0.034 0.000 0.768 101 P CB 0.785 32.468 31.700 -0.029 0.000 0.838 102 L N 1.534 122.758 121.223 0.001 0.000 2.156 102 L HA -0.006 4.276 4.340 -0.098 0.000 0.208 102 L C 0.989 177.860 176.870 0.003 0.000 1.095 102 L CA 0.971 55.813 54.840 0.004 0.000 0.770 102 L CB -0.148 41.917 42.059 0.011 0.000 0.914 102 L HN 0.193 nan 8.230 nan 0.000 0.439 114 K N 1.928 122.288 120.400 -0.066 0.000 2.270 114 K HA 0.442 4.703 4.320 -0.098 0.000 0.276 114 K C 1.044 177.636 176.600 -0.014 0.000 1.023 114 K CA 0.028 56.291 56.287 -0.041 0.000 0.955 114 K CB 0.980 33.446 32.500 -0.056 0.000 0.975 114 K HN 0.298 nan 8.250 nan 0.000 0.471 115 T N -1.389 113.166 114.554 0.000 0.000 2.856 115 T HA -0.016 4.275 4.350 -0.098 0.000 0.306 115 T C 1.270 175.983 174.700 0.020 0.000 1.062 115 T CA -0.794 61.311 62.100 0.007 0.000 1.083 115 T CB 1.145 70.019 68.868 0.009 0.000 0.984 115 T HN 0.309 nan 8.240 nan 0.000 0.542 116 V N 0.978 120.902 119.914 0.018 0.000 2.407 116 V HA -0.119 3.942 4.120 -0.098 0.000 0.248 116 V C 2.660 178.771 176.094 0.029 0.000 1.055 116 V CA 2.482 64.797 62.300 0.025 0.000 1.049 116 V CB -0.917 30.914 31.823 0.014 0.000 0.662 116 V HN 1.083 nan 8.190 nan 0.000 0.455 117 E N -0.717 119.496 120.200 0.022 0.000 2.097 117 E HA -0.251 4.040 4.350 -0.098 0.000 0.196 117 E C 2.135 178.755 176.600 0.033 0.000 1.000 117 E CA 2.063 58.476 56.400 0.022 0.000 0.804 117 E CB -0.225 29.485 29.700 0.016 0.000 0.740 117 E HN 0.658 nan 8.360 nan 0.000 0.454 118 T N 0.813 115.392 114.554 0.041 0.000 2.777 118 T HA -0.150 4.141 4.350 -0.098 0.000 0.266 118 T C 1.832 176.590 174.700 0.098 0.000 1.040 118 T CA 1.440 63.575 62.100 0.058 0.000 1.141 118 T CB -0.147 68.750 68.868 0.048 0.000 0.868 118 T HN 0.288 nan 8.240 nan 0.000 0.444 119 Q N 0.343 120.213 119.800 0.117 0.000 2.050 119 Q HA -0.079 4.202 4.340 -0.098 0.000 0.202 119 Q C 2.558 178.608 176.000 0.084 0.000 0.980 119 Q CA 1.216 57.128 55.803 0.182 0.000 0.840 119 Q CB -0.510 28.338 28.738 0.184 0.000 0.898 119 Q HN 0.329 nan 8.270 nan 0.000 0.424 120 V N 1.231 121.174 119.914 0.048 0.000 2.287 120 V HA -0.322 3.740 4.120 -0.098 0.000 0.248 120 V C 2.309 178.416 176.094 0.022 0.000 1.053 120 V CA 1.985 64.297 62.300 0.020 0.000 1.027 120 V CB -1.027 30.804 31.823 0.013 0.000 0.646 120 V HN 0.439 nan 8.190 nan 0.000 0.447 121 A N -0.637 122.204 122.820 0.035 0.000 1.930 121 A HA -0.219 4.042 4.320 -0.098 0.000 0.217 121 A C 2.177 179.784 177.584 0.038 0.000 1.175 121 A CA 1.844 53.899 52.037 0.031 0.000 0.627 121 A CB -0.382 18.637 19.000 0.032 0.000 0.815 121 A HN 0.657 nan 8.150 nan 0.000 0.443 122 E N -0.389 119.852 120.200 0.068 0.000 2.051 122 E HA -0.036 4.255 4.350 -0.098 0.000 0.189 122 E C 1.961 178.590 176.600 0.049 0.000 0.979 122 E CA 0.970 57.422 56.400 0.087 0.000 0.803 122 E CB -0.203 29.611 29.700 0.191 0.000 0.761 122 E HN 0.584 nan 8.360 nan 0.000 0.451 123 L N 0.750 121.975 121.223 0.003 0.000 2.095 123 L HA -0.098 4.183 4.340 -0.098 0.000 0.204 123 L C 2.267 179.131 176.870 -0.010 0.000 1.080 123 L CA 0.432 55.249 54.840 -0.038 0.000 0.759 123 L CB -0.101 41.883 42.059 -0.125 0.000 0.914 123 L HN 0.173 nan 8.230 nan 0.000 0.439 124 I N -0.242 120.320 120.570 -0.012 0.000 2.500 124 I HA -0.055 4.056 4.170 -0.098 0.000 0.252 124 I C 2.596 178.709 176.117 -0.006 0.000 1.142 124 I CA 1.279 62.569 61.300 -0.018 0.000 1.451 124 I CB -1.884 36.104 38.000 -0.021 0.000 1.093 124 I HN 0.191 nan 8.210 nan 0.000 0.430 125 G N 1.528 110.331 108.800 0.005 0.000 2.433 125 G HA2 -0.282 3.620 3.960 -0.098 0.000 0.216 125 G HA3 -0.282 3.620 3.960 -0.098 0.000 0.216 125 G C 1.754 176.659 174.900 0.009 0.000 1.186 125 G CA 1.863 46.969 45.100 0.010 0.000 0.779 125 G HN 0.459 nan 8.290 nan 0.000 0.543 126 T N -0.976 113.587 114.554 0.016 0.000 2.777 126 T HA -0.069 4.223 4.350 -0.098 0.000 0.266 126 T C 2.046 176.757 174.700 0.019 0.000 1.040 126 T CA 1.384 63.498 62.100 0.022 0.000 1.141 126 T CB -0.265 68.637 68.868 0.057 0.000 0.868 126 T HN 0.207 nan 8.240 nan 0.000 0.444 127 N N 1.246 119.954 118.700 0.014 0.000 2.416 127 N HA 0.268 4.949 4.740 -0.098 0.000 0.177 127 N C 1.645 177.139 175.510 -0.027 0.000 1.036 127 N CA 1.091 54.133 53.050 -0.013 0.000 0.901 127 N CB 0.210 38.664 38.487 -0.054 0.000 0.976 127 N HN 0.660 nan 8.380 nan 0.000 0.444 128 A N -0.039 122.774 122.820 -0.012 0.000 1.773 128 A HA 0.207 4.468 4.320 -0.098 0.000 0.210 128 A C 1.682 179.292 177.584 0.044 0.000 1.775 128 A CA -0.124 51.911 52.037 -0.003 0.000 1.157 128 A CB 0.111 19.093 19.000 -0.031 0.000 1.119 128 A HN -0.054 nan 8.150 nan 0.000 0.501 129 I N 1.226 121.821 120.570 0.041 0.000 2.202 129 I HA -0.114 3.997 4.170 -0.098 0.000 0.242 129 I C 2.894 179.095 176.117 0.141 0.000 1.091 129 I CA 1.723 63.084 61.300 0.101 0.000 1.368 129 I CB -1.699 36.335 38.000 0.056 0.000 1.058 129 I HN 0.343 nan 8.210 nan 0.000 0.410 130 A N 1.730 124.585 122.820 0.057 0.000 1.858 130 A HA -0.110 4.152 4.320 -0.098 0.000 0.216 130 A C 0.242 177.832 177.584 0.009 0.000 1.190 130 A CA 1.669 53.715 52.037 0.014 0.000 0.617 130 A CB -2.074 16.907 19.000 -0.032 0.000 0.827 130 A HN 0.270 nan 8.150 nan 0.000 0.443 131 P HA -0.201 nan 4.420 nan 0.000 0.216 131 P C 1.484 178.807 177.300 0.039 0.000 1.153 131 P CA 1.350 64.452 63.100 0.003 0.000 0.858 131 P CB -0.186 31.517 31.700 0.005 0.000 0.789 132 F N 0.206 120.130 119.950 -0.044 0.000 2.102 132 F HA -0.172 4.296 4.527 -0.100 0.000 0.298 132 F C 1.922 177.707 175.800 -0.025 0.000 1.105 132 F CA 1.532 59.511 58.000 -0.034 0.000 1.239 132 F CB -1.043 37.939 39.000 -0.029 0.000 0.991 132 F HN -0.254 nan 8.300 nan 0.000 0.474 133 L N -0.078 121.015 121.223 -0.217 0.000 2.046 133 L HA -0.213 4.068 4.340 -0.098 0.000 0.208 133 L C 2.548 179.289 176.870 -0.214 0.000 1.077 133 L CA 1.175 55.832 54.840 -0.305 0.000 0.747 133 L CB -0.840 41.169 42.059 -0.083 0.000 0.896 133 L HN 0.234 nan 8.230 nan 0.000 0.432 134 L N -0.829 120.323 121.223 -0.119 0.000 2.083 134 L HA -0.199 4.082 4.340 -0.098 0.000 0.209 134 L C 2.635 179.479 176.870 -0.044 0.000 1.083 134 L CA 1.411 56.212 54.840 -0.065 0.000 0.752 134 L CB -0.727 41.293 42.059 -0.065 0.000 0.899 134 L HN 0.267 nan 8.230 nan 0.000 0.433 135 T N -0.414 114.075 114.554 -0.108 0.000 2.708 135 T HA -0.211 4.081 4.350 -0.098 0.000 0.266 135 T C 1.928 176.574 174.700 -0.090 0.000 1.037 135 T CA 1.474 63.520 62.100 -0.090 0.000 1.146 135 T CB -0.173 68.631 68.868 -0.106 0.000 0.865 135 T HN 0.217 nan 8.240 nan 0.000 0.435 136 M N 1.099 120.540 119.600 -0.265 0.000 2.073 136 M HA -0.134 4.287 4.480 -0.098 0.000 0.258 136 M C 2.708 178.929 176.300 -0.132 0.000 1.070 136 M CA 1.552 56.696 55.300 -0.261 0.000 1.103 136 M CB -0.631 31.724 32.600 -0.409 0.000 1.321 136 M HN 0.148 nan 8.290 nan 0.000 0.405 137 S N 0.250 115.893 115.700 -0.094 0.000 2.368 137 S HA -0.146 4.265 4.470 -0.098 0.000 0.225 137 S C 1.626 176.245 174.600 0.032 0.000 1.030 137 S CA 1.300 59.477 58.200 -0.038 0.000 0.999 137 S CB -0.532 62.657 63.200 -0.018 0.000 0.844 137 S HN 0.422 nan 8.310 nan 0.000 0.459 138 F N 2.466 122.387 119.950 -0.048 0.000 2.095 138 F HA -0.153 4.319 4.527 -0.093 0.000 0.298 138 F C 2.320 178.113 175.800 -0.012 0.000 1.104 138 F CA 1.257 59.265 58.000 0.013 0.000 1.232 138 F CB -0.615 38.379 39.000 -0.009 0.000 0.987 138 F HN 0.182 nan 8.300 nan 0.000 0.475 139 A N 0.157 123.033 122.820 0.093 0.000 1.873 139 A HA -0.190 4.071 4.320 -0.098 0.000 0.215 139 A C 2.126 179.593 177.584 -0.194 0.000 1.186 139 A CA 1.618 53.599 52.037 -0.093 0.000 0.616 139 A CB -0.822 18.088 19.000 -0.150 0.000 0.823 139 A HN 0.587 nan 8.150 nan 0.000 0.442 140 Q N -0.818 118.886 119.800 -0.160 0.000 2.124 140 Q HA -0.122 4.159 4.340 -0.098 0.000 0.202 140 Q C 2.041 177.935 176.000 -0.176 0.000 0.977 140 Q CA 0.869 56.578 55.803 -0.156 0.000 0.850 140 Q CB -0.278 28.382 28.738 -0.130 0.000 0.901 140 Q HN 0.432 nan 8.270 nan 0.000 0.429 141 R N 0.569 120.939 120.500 -0.216 0.000 2.189 141 R HA 0.013 4.295 4.340 -0.098 0.000 0.223 141 R C 0.975 177.105 176.300 -0.283 0.000 1.092 141 R CA 0.569 56.461 56.100 -0.347 0.000 0.989 141 R CB 0.012 30.039 30.300 -0.455 0.000 0.876 141 R HN 0.327 nan 8.270 nan 0.000 0.457 153 N N 3.258 121.989 118.700 0.051 0.000 2.727 153 N HA 0.378 5.060 4.740 -0.098 0.000 0.252 153 N C -1.337 174.234 175.510 0.102 0.000 1.283 153 N CA -0.410 52.677 53.050 0.062 0.000 0.782 153 N CB 0.374 38.889 38.487 0.046 0.000 1.199 153 N HN 0.725 nan 8.380 nan 0.000 0.520 154 L N 1.542 122.840 121.223 0.126 0.000 2.305 154 L HA 0.582 4.863 4.340 -0.098 0.000 0.281 154 L C 0.426 177.394 176.870 0.163 0.000 1.085 154 L CA -0.431 54.540 54.840 0.218 0.000 0.813 154 L CB 1.078 43.301 42.059 0.274 0.000 1.157 154 L HN 0.570 nan 8.230 nan 0.000 0.436 155 S N 3.303 119.071 115.700 0.113 0.000 2.588 155 S HA 0.727 5.139 4.470 -0.098 0.000 0.269 155 S C -1.037 173.410 174.600 -0.255 0.000 1.157 155 S CA -0.904 57.267 58.200 -0.049 0.000 0.824 155 S CB 1.713 64.879 63.200 -0.056 0.000 1.126 155 S HN 0.414 nan 8.310 nan 0.000 0.464 156 I N 1.445 121.846 120.570 -0.281 0.000 2.474 156 I HA 0.622 4.733 4.170 -0.098 0.000 0.294 156 I C -1.129 174.867 176.117 -0.201 0.000 1.005 156 I CA -1.156 59.937 61.300 -0.346 0.000 1.113 156 I CB 2.175 39.946 38.000 -0.382 0.000 1.289 156 I HN 0.497 nan 8.210 nan 0.000 0.436 157 V N 5.082 124.888 119.914 -0.180 0.000 2.444 157 V HA 0.390 4.451 4.120 -0.098 0.000 0.294 157 V C -0.500 175.531 176.094 -0.105 0.000 1.022 157 V CA -0.787 61.440 62.300 -0.121 0.000 0.850 157 V CB 1.752 33.512 31.823 -0.105 0.000 0.992 157 V HN 0.622 nan 8.190 nan 0.000 0.426 158 N N 4.399 123.049 118.700 -0.083 0.000 2.419 158 N HA 0.421 5.102 4.740 -0.098 0.000 0.277 158 N C -0.813 174.663 175.510 -0.056 0.000 1.006 158 N CA -0.566 52.442 53.050 -0.069 0.000 0.923 158 N CB 2.086 40.536 38.487 -0.062 0.000 1.140 158 N HN 0.427 nan 8.380 nan 0.000 0.488 159 L N 2.706 123.900 121.223 -0.049 0.000 2.342 159 L HA 0.237 4.519 4.340 -0.098 0.000 0.285 159 L C 0.694 177.536 176.870 -0.047 0.000 1.095 159 L CA -0.025 54.789 54.840 -0.043 0.000 0.843 159 L CB -0.298 41.741 42.059 -0.033 0.000 1.201 159 L HN 0.545 nan 8.230 nan 0.000 0.445 160 C N 2.541 121.808 119.300 -0.055 0.000 2.123 160 C HA 0.542 4.943 4.460 -0.098 0.000 0.304 160 C C 0.426 175.376 174.990 -0.067 0.000 2.981 160 C CA -0.428 58.546 59.018 -0.073 0.000 1.895 160 C CB 1.609 29.302 27.740 -0.078 0.000 2.561 160 C HN 0.787 nan 8.230 nan 0.000 0.336 161 D N -1.332 119.020 120.400 -0.080 0.000 2.738 161 D HA 0.354 4.935 4.640 -0.098 0.000 0.218 161 D C 0.064 176.326 176.300 -0.063 0.000 1.345 161 D CA -0.130 53.836 54.000 -0.056 0.000 0.943 161 D CB 1.478 42.274 40.800 -0.006 0.000 1.514 161 D HN 0.531 nan 8.370 nan 0.000 0.585 162 A N 3.758 126.549 122.820 -0.048 0.000 2.121 162 A HA -0.064 4.197 4.320 -0.098 0.000 0.218 162 A C 1.489 179.064 177.584 -0.016 0.000 1.154 162 A CA 0.864 52.881 52.037 -0.033 0.000 0.679 162 A CB -0.174 18.813 19.000 -0.022 0.000 0.795 162 A HN 0.551 nan 8.150 nan 0.000 0.458 163 M N 0.344 119.940 119.600 -0.006 0.000 2.475 163 M HA 0.069 4.490 4.480 -0.098 0.000 0.261 163 M C 1.653 177.981 176.300 0.046 0.000 1.177 163 M CA 0.243 55.562 55.300 0.032 0.000 0.979 163 M CB -0.579 32.047 32.600 0.044 0.000 1.482 163 M HN 0.358 nan 8.290 nan 0.000 0.484 164 V N -1.547 118.358 119.914 -0.015 0.000 2.469 164 V HA -0.183 3.879 4.120 -0.098 0.000 0.251 164 V C 1.262 177.429 176.094 0.121 0.000 1.064 164 V CA 1.821 64.093 62.300 -0.048 0.000 1.066 164 V CB -0.697 30.874 31.823 -0.420 0.000 0.667 164 V HN 0.271 nan 8.190 nan 0.000 0.461 165 D N -0.195 120.261 120.400 0.093 0.000 2.350 165 D HA 0.119 4.700 4.640 -0.098 0.000 0.213 165 D C 0.837 177.206 176.300 0.114 0.000 1.031 165 D CA 0.451 54.533 54.000 0.137 0.000 0.861 165 D CB 0.325 41.185 40.800 0.099 0.000 0.926 165 D HN 0.639 nan 8.370 nan 0.000 0.520 166 Q N 1.015 120.880 119.800 0.107 0.000 2.928 166 Q HA 0.221 4.502 4.340 -0.098 0.000 0.353 166 Q C -2.457 173.620 176.000 0.127 0.000 0.870 166 Q CA -1.269 54.599 55.803 0.108 0.000 0.963 166 Q CB 2.170 30.967 28.738 0.098 0.000 1.419 166 Q HN 0.082 nan 8.270 nan 0.000 0.396 167 P HA 0.112 nan 4.420 nan 0.000 0.274 167 P C -0.233 177.157 177.300 0.151 0.000 1.246 167 P CA -0.447 62.749 63.100 0.160 0.000 0.795 167 P CB 0.948 32.765 31.700 0.195 0.000 1.006 168 C N 1.804 121.163 119.300 0.098 0.000 2.596 168 C HA 0.100 4.502 4.460 -0.098 0.000 0.414 168 C C 1.279 176.400 174.990 0.219 0.000 1.396 168 C CA -0.239 58.803 59.018 0.039 0.000 1.698 168 C CB -1.540 25.892 27.740 -0.513 0.000 2.572 168 C HN 0.592 nan 8.230 nan 0.000 0.604 169 M N 4.271 124.010 119.600 0.232 0.000 2.260 169 M HA 0.364 4.785 4.480 -0.098 0.000 0.348 169 M C 0.973 177.477 176.300 0.340 0.000 1.342 169 M CA 1.329 56.771 55.300 0.237 0.000 1.040 169 M CB -0.395 32.311 32.600 0.177 0.000 1.810 169 M HN 1.240 nan 8.290 nan 0.000 0.453 170 A N 4.012 126.972 122.820 0.233 0.000 2.952 170 A HA -0.214 4.048 4.320 -0.098 0.000 0.252 170 A C 0.191 177.807 177.584 0.054 0.000 1.323 170 A CA 1.275 53.389 52.037 0.128 0.000 0.957 170 A CB -2.761 16.272 19.000 0.054 0.000 1.130 170 A HN 0.805 nan 8.150 nan 0.000 0.799 171 F N 0.599 120.576 119.950 0.044 0.000 2.925 171 F HA 0.313 4.783 4.527 -0.096 0.000 0.302 171 F C 1.737 177.602 175.800 0.108 0.000 1.189 171 F CA 0.597 58.630 58.000 0.056 0.000 1.346 171 F CB 0.139 39.188 39.000 0.082 0.000 0.954 171 F HN 0.184 nan 8.300 nan 0.000 0.506 172 S N 0.325 116.120 115.700 0.159 0.000 2.359 172 S HA -0.218 4.193 4.470 -0.098 0.000 0.223 172 S C 2.258 176.914 174.600 0.093 0.000 1.039 172 S CA 1.547 59.815 58.200 0.112 0.000 1.042 172 S CB -0.297 62.935 63.200 0.053 0.000 0.915 172 S HN 0.458 nan 8.310 nan 0.000 0.439 173 L N -0.375 120.880 121.223 0.053 0.000 2.056 173 L HA -0.114 4.167 4.340 -0.098 0.000 0.207 173 L C 2.337 179.231 176.870 0.040 0.000 1.078 173 L CA 1.477 56.329 54.840 0.020 0.000 0.749 173 L CB -0.533 41.512 42.059 -0.023 0.000 0.901 173 L HN 0.378 nan 8.230 nan 0.000 0.433 174 Y N 0.849 121.152 120.300 0.004 0.000 2.097 174 Y HA -0.330 4.160 4.550 -0.101 0.000 0.282 174 Y C 2.487 178.466 175.900 0.132 0.000 1.152 174 Y CA 2.096 60.248 58.100 0.085 0.000 1.136 174 Y CB -0.515 38.089 38.460 0.241 0.000 0.975 174 Y HN 0.202 nan 8.280 nan 0.000 0.498 175 N N -0.221 118.535 118.700 0.093 0.000 2.104 175 N HA -0.234 4.447 4.740 -0.098 0.000 0.190 175 N C 1.889 177.425 175.510 0.044 0.000 1.024 175 N CA 1.774 54.849 53.050 0.041 0.000 0.853 175 N CB -0.205 38.415 38.487 0.220 0.000 1.008 175 N HN 0.460 nan 8.380 nan 0.000 0.424 176 M N 0.227 119.843 119.600 0.026 0.000 2.082 176 M HA -0.132 4.289 4.480 -0.098 0.000 0.258 176 M C 2.353 178.639 176.300 -0.022 0.000 1.069 176 M CA 1.878 57.181 55.300 0.006 0.000 1.102 176 M CB -0.636 31.956 32.600 -0.014 0.000 1.336 176 M HN 0.239 nan 8.290 nan 0.000 0.404 177 G N 0.431 109.176 108.800 -0.092 0.000 2.459 177 G HA2 -0.209 3.692 3.960 -0.098 0.000 0.217 177 G HA3 -0.209 3.692 3.960 -0.098 0.000 0.217 177 G C 1.642 176.448 174.900 -0.156 0.000 1.183 177 G CA 0.813 45.841 45.100 -0.120 0.000 0.776 177 G HN 0.247 nan 8.290 nan 0.000 0.552 178 K N 0.174 120.399 120.400 -0.291 0.000 2.097 178 K HA -0.045 4.217 4.320 -0.098 0.000 0.206 178 K C 2.093 178.580 176.600 -0.187 0.000 1.049 178 K CA 0.805 56.922 56.287 -0.282 0.000 0.933 178 K CB -0.641 31.604 32.500 -0.425 0.000 0.717 178 K HN 0.435 nan 8.250 nan 0.000 0.442 179 H N 0.445 119.436 119.070 -0.133 0.000 2.353 179 H HA -0.046 4.454 4.556 -0.094 0.000 0.300 179 H C 1.914 177.199 175.328 -0.071 0.000 1.090 179 H CA 1.583 57.583 56.048 -0.080 0.000 1.327 179 H CB 0.116 29.841 29.762 -0.061 0.000 1.383 179 H HN 0.202 nan 8.280 nan 0.000 0.508 180 A N 0.897 123.741 122.820 0.039 0.000 1.972 180 A HA -0.126 4.135 4.320 -0.098 0.000 0.219 180 A C 2.455 180.025 177.584 -0.024 0.000 1.169 180 A CA 1.003 53.036 52.037 -0.007 0.000 0.635 180 A CB -0.595 18.384 19.000 -0.034 0.000 0.810 180 A HN 0.268 nan 8.150 nan 0.000 0.446 181 L N -0.208 120.989 121.223 -0.044 0.000 2.093 181 L HA -0.072 4.209 4.340 -0.098 0.000 0.208 181 L C 2.381 179.224 176.870 -0.045 0.000 1.085 181 L CA 1.540 56.353 54.840 -0.046 0.000 0.755 181 L CB -0.457 41.560 42.059 -0.070 0.000 0.904 181 L HN 0.164 nan 8.230 nan 0.000 0.435 182 V N -0.137 119.741 119.914 -0.059 0.000 2.295 182 V HA -0.233 3.828 4.120 -0.098 0.000 0.246 182 V C 2.621 178.704 176.094 -0.018 0.000 1.049 182 V CA 1.836 64.106 62.300 -0.049 0.000 1.024 182 V CB -1.664 30.117 31.823 -0.071 0.000 0.648 182 V HN 0.597 nan 8.190 nan 0.000 0.447 183 G N -0.028 108.769 108.800 -0.004 0.000 2.476 183 G HA2 -0.297 3.605 3.960 -0.098 0.000 0.218 183 G HA3 -0.297 3.605 3.960 -0.098 0.000 0.218 183 G C 1.591 176.492 174.900 0.002 0.000 1.164 183 G CA 1.329 46.430 45.100 0.001 0.000 0.768 183 G HN 0.440 nan 8.290 nan 0.000 0.560 184 L N 0.986 122.211 121.223 0.004 0.000 2.046 184 L HA -0.011 4.270 4.340 -0.098 0.000 0.208 184 L C 2.891 179.773 176.870 0.020 0.000 1.077 184 L CA 2.665 57.524 54.840 0.031 0.000 0.747 184 L CB -1.096 40.993 42.059 0.049 0.000 0.896 184 L HN 0.201 nan 8.230 nan 0.000 0.432 185 T N -0.538 114.014 114.554 -0.003 0.000 2.684 185 T HA -0.241 4.051 4.350 -0.098 0.000 0.267 185 T C 1.805 176.500 174.700 -0.008 0.000 1.036 185 T CA 1.975 64.066 62.100 -0.016 0.000 1.148 185 T CB -0.197 68.653 68.868 -0.029 0.000 0.863 185 T HN 0.509 nan 8.240 nan 0.000 0.436 186 Q N 0.552 120.350 119.800 -0.003 0.000 2.016 186 Q HA -0.042 4.239 4.340 -0.098 0.000 0.200 186 Q C 2.843 178.849 176.000 0.009 0.000 0.978 186 Q CA 1.472 57.275 55.803 0.000 0.000 0.833 186 Q CB -0.248 28.492 28.738 0.002 0.000 0.895 186 Q HN 0.366 nan 8.270 nan 0.000 0.427 187 S N 0.801 116.512 115.700 0.018 0.000 2.359 187 S HA -0.192 4.219 4.470 -0.098 0.000 0.224 187 S C 2.045 176.669 174.600 0.041 0.000 1.035 187 S CA 1.191 59.410 58.200 0.031 0.000 1.018 187 S CB -0.319 62.904 63.200 0.038 0.000 0.876 187 S HN 0.499 nan 8.310 nan 0.000 0.448 188 A N 1.320 124.164 122.820 0.040 0.000 1.929 188 A HA 0.239 4.500 4.320 -0.098 0.000 0.216 188 A C 2.338 179.935 177.584 0.023 0.000 1.176 188 A CA 1.503 53.561 52.037 0.035 0.000 0.628 188 A CB -1.013 18.001 19.000 0.024 0.000 0.816 188 A HN 0.497 nan 8.150 nan 0.000 0.444 189 A N -0.165 122.660 122.820 0.008 0.000 1.883 189 A HA -0.106 4.155 4.320 -0.098 0.000 0.217 189 A C 2.153 179.744 177.584 0.012 0.000 1.186 189 A CA 1.836 53.872 52.037 -0.001 0.000 0.624 189 A CB -0.697 18.292 19.000 -0.017 0.000 0.822 189 A HN 0.731 nan 8.150 nan 0.000 0.444 190 L N -0.198 121.034 121.223 0.016 0.000 2.017 190 L HA -0.139 4.142 4.340 -0.098 0.000 0.208 190 L C 2.297 179.196 176.870 0.048 0.000 1.073 190 L CA 2.769 57.622 54.840 0.022 0.000 0.745 190 L CB -0.479 41.593 42.059 0.021 0.000 0.894 190 L HN 0.604 nan 8.230 nan 0.000 0.432 191 E N -1.013 119.226 120.200 0.064 0.000 2.158 191 E HA -0.111 4.180 4.350 -0.098 0.000 0.191 191 E C 2.033 178.738 176.600 0.174 0.000 0.982 191 E CA 0.683 57.144 56.400 0.102 0.000 0.823 191 E CB -0.024 29.727 29.700 0.085 0.000 0.766 191 E HN 0.579 nan 8.360 nan 0.000 0.468 192 L N 0.059 121.366 121.223 0.139 0.000 2.529 192 L HA 0.199 4.480 4.340 -0.098 0.000 0.223 192 L C 2.392 179.405 176.870 0.237 0.000 1.113 192 L CA 0.339 55.299 54.840 0.200 0.000 0.861 192 L CB -0.099 42.006 42.059 0.076 0.000 1.012 192 L HN 0.161 nan 8.230 nan 0.000 0.461 193 A N 1.498 124.395 122.820 0.129 0.000 1.892 193 A HA -0.147 4.115 4.320 -0.098 0.000 0.218 193 A C -0.017 177.608 177.584 0.068 0.000 1.188 193 A CA 1.650 53.728 52.037 0.068 0.000 0.631 193 A CB -1.722 17.283 19.000 0.008 0.000 0.822 193 A HN 0.276 nan 8.150 nan 0.000 0.447 194 P HA -0.158 nan 4.420 nan 0.000 0.217 194 P C 0.456 177.662 177.300 -0.157 0.000 1.148 194 P CA 1.099 64.150 63.100 -0.082 0.000 0.828 194 P CB -0.206 31.392 31.700 -0.170 0.000 0.783 195 Y N -1.654 118.656 120.300 0.017 0.000 2.490 195 Y HA 0.316 4.807 4.550 -0.099 0.000 0.281 195 Y C 1.860 177.778 175.900 0.030 0.000 1.174 195 Y CA 0.500 58.614 58.100 0.022 0.000 1.295 195 Y CB -0.805 37.673 38.460 0.030 0.000 1.062 195 Y HN -0.026 nan 8.280 nan 0.000 0.522 196 G N 1.003 109.892 108.800 0.148 0.000 2.160 196 G HA2 -0.308 3.594 3.960 -0.098 0.000 0.251 196 G HA3 -0.308 3.594 3.960 -0.098 0.000 0.251 196 G C -0.063 174.911 174.900 0.123 0.000 1.008 196 G CA 0.067 45.228 45.100 0.102 0.000 0.724 196 G HN 0.366 nan 8.290 nan 0.000 0.514 197 I N 0.780 121.444 120.570 0.157 0.000 2.312 197 I HA 0.377 4.488 4.170 -0.098 0.000 0.290 197 I C 0.958 177.122 176.117 0.077 0.000 1.008 197 I CA -0.790 60.604 61.300 0.157 0.000 1.226 197 I CB 0.957 39.094 38.000 0.228 0.000 1.371 197 I HN 0.041 nan 8.210 nan 0.000 0.468 198 R N 4.842 125.362 120.500 0.034 0.000 2.459 198 R HA 0.672 4.954 4.340 -0.098 0.000 0.281 198 R C -1.059 175.214 176.300 -0.045 0.000 1.050 198 R CA -0.664 55.425 56.100 -0.018 0.000 1.055 198 R CB 1.643 31.919 30.300 -0.041 0.000 1.045 198 R HN 0.329 nan 8.270 nan 0.000 0.495 199 V N 3.179 123.061 119.914 -0.053 0.000 2.524 199 V HA 0.353 4.415 4.120 -0.098 0.000 0.297 199 V C -0.629 175.429 176.094 -0.060 0.000 1.035 199 V CA -0.903 61.356 62.300 -0.069 0.000 0.867 199 V CB 1.513 33.304 31.823 -0.054 0.000 1.004 199 V HN 0.799 nan 8.190 nan 0.000 0.426 200 N N 2.103 120.762 118.700 -0.068 0.000 2.697 200 N HA 0.797 5.479 4.740 -0.098 0.000 0.272 200 N C -0.300 175.181 175.510 -0.049 0.000 1.381 200 N CA -0.360 52.660 53.050 -0.049 0.000 0.797 200 N CB 2.883 41.342 38.487 -0.045 0.000 1.523 200 N HN 0.804 nan 8.380 nan 0.000 0.518 201 G N -0.674 108.107 108.800 -0.032 0.000 2.642 201 G HA2 0.613 4.515 3.960 -0.098 0.000 0.293 201 G HA3 0.613 4.515 3.960 -0.098 0.000 0.293 201 G C -1.501 173.388 174.900 -0.019 0.000 1.341 201 G CA -0.328 44.751 45.100 -0.035 0.000 0.916 201 G HN 0.256 nan 8.290 nan 0.000 0.474 202 V N 0.186 120.086 119.914 -0.025 0.000 2.588 202 V HA 0.712 4.773 4.120 -0.098 0.000 0.304 202 V C 0.018 176.093 176.094 -0.031 0.000 1.042 202 V CA -0.656 61.634 62.300 -0.016 0.000 0.877 202 V CB 1.643 33.458 31.823 -0.012 0.000 0.996 202 V HN 1.209 nan 8.190 nan 0.000 0.425 203 A N 7.064 129.866 122.820 -0.030 0.000 2.508 203 A HA 0.809 5.070 4.320 -0.098 0.000 0.336 203 A C -2.792 174.767 177.584 -0.042 0.000 1.360 203 A CA -1.630 50.381 52.037 -0.042 0.000 0.841 203 A CB 0.578 19.552 19.000 -0.044 0.000 1.136 203 A HN 0.593 nan 8.150 nan 0.000 0.489 204 P HA 0.238 nan 4.420 nan 0.000 0.272 204 P C 1.001 178.259 177.300 -0.069 0.000 1.223 204 P CA 0.330 63.393 63.100 -0.062 0.000 0.784 204 P CB 1.265 32.915 31.700 -0.084 0.000 0.923 205 G N 0.876 109.640 108.800 -0.061 0.000 2.549 205 G HA2 0.159 4.061 3.960 -0.098 0.000 0.219 205 G HA3 0.159 4.061 3.960 -0.098 0.000 0.219 205 G C -0.498 174.333 174.900 -0.114 0.000 1.677 205 G CA 0.022 45.088 45.100 -0.058 0.000 0.929 205 G HN 0.421 nan 8.290 nan 0.000 0.549 206 V N 1.148 121.011 119.914 -0.085 0.000 2.370 206 V HA 0.566 4.627 4.120 -0.098 0.000 0.279 206 V C 0.352 176.388 176.094 -0.097 0.000 1.029 206 V CA -0.261 61.958 62.300 -0.134 0.000 0.870 206 V CB 0.839 32.627 31.823 -0.058 0.000 0.984 206 V HN 0.521 nan 8.190 nan 0.000 0.451 207 S N 4.379 120.001 115.700 -0.130 0.000 3.831 207 S HA 0.588 5.000 4.470 -0.098 0.000 0.222 207 S C 0.009 174.550 174.600 -0.098 0.000 1.036 207 S CA -0.700 57.444 58.200 -0.093 0.000 1.519 207 S CB 0.448 63.594 63.200 -0.091 0.000 1.039 207 S HN 0.550 nan 8.310 nan 0.000 0.690 208 L N 3.350 124.521 121.223 -0.086 0.000 2.615 208 L HA 0.094 4.375 4.340 -0.098 0.000 0.271 208 L C -0.198 176.613 176.870 -0.099 0.000 1.183 208 L CA -0.485 54.312 54.840 -0.071 0.000 0.933 208 L CB -0.238 41.787 42.059 -0.056 0.000 1.199 208 L HN 0.450 nan 8.230 nan 0.000 0.487 209 L N 5.465 126.641 121.223 -0.079 0.000 2.464 209 L HA 0.263 4.545 4.340 -0.098 0.000 0.264 209 L C -1.674 175.163 176.870 -0.054 0.000 1.199 209 L CA -1.493 53.292 54.840 -0.092 0.000 0.818 209 L CB -0.473 41.557 42.059 -0.047 0.000 1.102 209 L HN 0.361 nan 8.230 nan 0.000 0.473 210 P HA 0.019 nan 4.420 nan 0.000 0.268 210 P C 1.077 178.395 177.300 0.031 0.000 1.205 210 P CA -0.291 62.824 63.100 0.025 0.000 0.771 210 P CB 0.491 32.247 31.700 0.094 0.000 0.858 211 V N 0.882 120.817 119.914 0.034 0.000 2.469 211 V HA -0.236 3.825 4.120 -0.098 0.000 0.251 211 V C 1.802 177.917 176.094 0.035 0.000 1.064 211 V CA 2.042 64.360 62.300 0.029 0.000 1.066 211 V CB -1.956 29.882 31.823 0.025 0.000 0.667 211 V HN 0.519 nan 8.190 nan 0.000 0.461 212 A N -0.320 122.528 122.820 0.047 0.000 2.119 212 A HA 0.224 4.486 4.320 -0.098 0.000 0.217 212 A C 1.497 179.113 177.584 0.053 0.000 1.153 212 A CA 0.924 52.989 52.037 0.047 0.000 0.692 212 A CB -0.427 18.605 19.000 0.053 0.000 0.799 212 A HN 0.660 nan 8.150 nan 0.000 0.458 213 M N 0.924 120.559 119.600 0.058 0.000 2.200 213 M HA 0.396 4.817 4.480 -0.098 0.000 0.355 213 M C 0.628 176.964 176.300 0.060 0.000 1.283 213 M CA -0.102 55.240 55.300 0.069 0.000 1.124 213 M CB 0.641 33.284 32.600 0.073 0.000 1.625 213 M HN 0.271 nan 8.290 nan 0.000 0.463 214 G N 2.557 111.396 108.800 0.064 0.000 2.539 214 G HA2 0.092 3.994 3.960 -0.098 0.000 0.258 214 G HA3 0.092 3.994 3.960 -0.098 0.000 0.258 214 G C 0.313 175.248 174.900 0.058 0.000 1.202 214 G CA -0.415 44.717 45.100 0.053 0.000 0.851 214 G HN 0.933 nan 8.290 nan 0.000 0.556 215 E N 0.084 120.311 120.200 0.045 0.000 2.130 215 E HA -0.197 4.094 4.350 -0.098 0.000 0.196 215 E C 2.110 178.741 176.600 0.052 0.000 0.998 215 E CA 1.946 58.373 56.400 0.045 0.000 0.806 215 E CB -0.063 29.656 29.700 0.032 0.000 0.738 215 E HN 0.742 nan 8.360 nan 0.000 0.459 216 E N 0.079 120.306 120.200 0.046 0.000 2.058 216 E HA -0.277 4.014 4.350 -0.098 0.000 0.194 216 E C 2.058 178.693 176.600 0.058 0.000 0.997 216 E CA 1.452 57.876 56.400 0.041 0.000 0.801 216 E CB -0.161 29.557 29.700 0.031 0.000 0.746 216 E HN 0.395 nan 8.360 nan 0.000 0.450 217 E N 0.319 120.570 120.200 0.085 0.000 2.077 217 E HA -0.220 4.071 4.350 -0.098 0.000 0.193 217 E C 1.969 178.705 176.600 0.228 0.000 0.989 217 E CA 1.180 57.666 56.400 0.142 0.000 0.800 217 E CB 0.127 29.924 29.700 0.161 0.000 0.746 217 E HN 0.153 nan 8.360 nan 0.000 0.452 218 K N 0.403 120.907 120.400 0.174 0.000 2.032 218 K HA -0.170 4.091 4.320 -0.098 0.000 0.209 218 K C 1.874 178.576 176.600 0.170 0.000 1.048 218 K CA 1.580 57.975 56.287 0.179 0.000 0.927 218 K CB -0.113 32.447 32.500 0.099 0.000 0.712 218 K HN 0.150 nan 8.250 nan 0.000 0.441 219 D N 0.855 121.315 120.400 0.099 0.000 2.178 219 D HA -0.119 4.462 4.640 -0.098 0.000 0.201 219 D C 1.706 178.029 176.300 0.039 0.000 0.980 219 D CA 1.067 55.105 54.000 0.063 0.000 0.842 219 D CB -0.007 40.814 40.800 0.034 0.000 0.948 219 D HN 0.186 nan 8.370 nan 0.000 0.472 220 K N -0.359 120.050 120.400 0.015 0.000 2.074 220 K HA -0.179 4.082 4.320 -0.098 0.000 0.209 220 K C 2.201 178.691 176.600 -0.183 0.000 1.048 220 K CA 1.152 57.373 56.287 -0.110 0.000 0.926 220 K CB -0.218 32.177 32.500 -0.175 0.000 0.713 220 K HN 0.256 nan 8.250 nan 0.000 0.444 221 W N 1.076 122.372 121.300 -0.008 0.000 2.409 221 W HA -0.050 4.551 4.660 -0.098 0.000 0.299 221 W C 2.396 178.904 176.519 -0.019 0.000 1.203 221 W CA 0.733 58.069 57.345 -0.015 0.000 1.298 221 W CB -0.098 29.352 29.460 -0.017 0.000 1.127 221 W HN 0.008 nan 8.180 nan 0.000 0.528 222 R N 0.180 120.801 120.500 0.202 0.000 2.083 222 R HA -0.133 4.148 4.340 -0.098 0.000 0.237 222 R C 2.063 178.396 176.300 0.055 0.000 1.137 222 R CA 1.524 57.690 56.100 0.110 0.000 0.951 222 R CB -0.568 29.778 30.300 0.076 0.000 0.851 222 R HN 0.146 nan 8.270 nan 0.000 0.434 223 R N 0.800 121.311 120.500 0.019 0.000 2.241 223 R HA -0.093 4.188 4.340 -0.098 0.000 0.224 223 R C 1.614 177.895 176.300 -0.032 0.000 1.101 223 R CA 1.029 57.120 56.100 -0.015 0.000 0.995 223 R CB 0.005 30.284 30.300 -0.035 0.000 0.870 223 R HN 0.247 nan 8.270 nan 0.000 0.463 224 K N 0.102 120.483 120.400 -0.032 0.000 2.418 224 K HA 0.070 4.331 4.320 -0.098 0.000 0.195 224 K C 0.200 176.797 176.600 -0.006 0.000 1.035 224 K CA 0.261 56.520 56.287 -0.047 0.000 1.003 224 K CB 0.574 33.021 32.500 -0.087 0.000 0.793 224 K HN -0.086 nan 8.250 nan 0.000 0.494 225 V N 3.349 123.276 119.914 0.023 0.000 2.427 225 V HA 0.050 4.112 4.120 -0.098 0.000 0.268 225 V C -1.717 174.379 176.094 0.002 0.000 1.046 225 V CA -1.295 61.020 62.300 0.025 0.000 0.970 225 V CB 1.017 32.863 31.823 0.039 0.000 1.001 225 V HN 0.002 nan 8.190 nan 0.000 0.476 226 P HA -0.113 nan 4.420 nan 0.000 0.215 226 P C 0.621 177.915 177.300 -0.009 0.000 1.153 226 P CA 0.670 63.761 63.100 -0.015 0.000 0.853 226 P CB 0.200 31.889 31.700 -0.019 0.000 0.788 227 L N -0.336 120.884 121.223 -0.006 0.000 2.375 227 L HA 0.444 4.726 4.340 -0.098 0.000 0.276 227 L C 1.079 177.947 176.870 -0.003 0.000 1.162 227 L CA 0.454 55.290 54.840 -0.006 0.000 0.991 227 L CB -1.176 40.879 42.059 -0.008 0.000 1.315 227 L HN 0.290 nan 8.230 nan 0.000 0.431 228 G N 2.340 111.138 108.800 -0.003 0.000 2.175 228 G HA2 -0.262 3.639 3.960 -0.098 0.000 0.244 228 G HA3 -0.262 3.639 3.960 -0.098 0.000 0.244 228 G C 0.577 175.478 174.900 0.003 0.000 0.982 228 G CA -0.096 45.003 45.100 -0.001 0.000 0.641 228 G HN 0.515 nan 8.290 nan 0.000 0.527 229 R N -0.880 119.623 120.500 0.004 0.000 3.405 229 R HA -0.213 4.068 4.340 -0.098 0.000 0.258 229 R C 0.755 177.067 176.300 0.019 0.000 1.030 229 R CA 2.063 58.169 56.100 0.010 0.000 0.691 229 R CB -2.276 28.026 30.300 0.003 0.000 1.093 229 R HN 1.284 nan 8.270 nan 0.000 0.448 230 R N -0.887 119.626 120.500 0.022 0.000 2.734 230 R HA 0.379 4.660 4.340 -0.098 0.000 0.271 230 R C -0.261 176.053 176.300 0.024 0.000 1.021 230 R CA -1.179 54.936 56.100 0.024 0.000 0.893 230 R CB 1.446 31.754 30.300 0.013 0.000 1.244 230 R HN 0.033 nan 8.270 nan 0.000 0.464 231 E N 1.725 121.938 120.200 0.022 0.000 2.374 231 E HA 0.324 4.615 4.350 -0.098 0.000 0.260 231 E C -0.399 176.196 176.600 -0.008 0.000 1.101 231 E CA -0.430 55.974 56.400 0.006 0.000 0.907 231 E CB 0.973 30.669 29.700 -0.006 0.000 1.014 231 E HN 0.659 nan 8.360 nan 0.000 0.427 232 A N 2.308 125.117 122.820 -0.019 0.000 2.511 232 A HA 0.199 4.460 4.320 -0.098 0.000 0.242 232 A C 0.619 178.188 177.584 -0.024 0.000 1.069 232 A CA 0.171 52.195 52.037 -0.022 0.000 0.763 232 A CB -0.228 18.754 19.000 -0.030 0.000 1.001 232 A HN 0.730 nan 8.150 nan 0.000 0.498 233 S N 1.930 117.620 115.700 -0.018 0.000 2.584 233 S HA 0.406 4.818 4.470 -0.098 0.000 0.270 233 S C 1.330 175.918 174.600 -0.021 0.000 1.346 233 S CA -0.148 58.042 58.200 -0.017 0.000 1.018 233 S CB 1.025 64.219 63.200 -0.011 0.000 0.899 233 S HN 1.619 nan 8.310 nan 0.000 0.542 234 A N 0.792 123.600 122.820 -0.020 0.000 1.902 234 A HA -0.115 4.146 4.320 -0.098 0.000 0.217 234 A C 2.138 179.713 177.584 -0.015 0.000 1.181 234 A CA 1.715 53.740 52.037 -0.021 0.000 0.623 234 A CB -1.205 17.784 19.000 -0.018 0.000 0.818 234 A HN 1.019 nan 8.150 nan 0.000 0.443 235 E N -0.357 119.838 120.200 -0.010 0.000 2.118 235 E HA -0.274 4.018 4.350 -0.098 0.000 0.195 235 E C 2.156 178.753 176.600 -0.005 0.000 0.992 235 E CA 1.509 57.906 56.400 -0.004 0.000 0.804 235 E CB -0.143 29.557 29.700 -0.001 0.000 0.741 235 E HN 0.784 nan 8.360 nan 0.000 0.458 236 Q N -0.157 119.638 119.800 -0.009 0.000 2.079 236 Q HA -0.161 4.120 4.340 -0.098 0.000 0.200 236 Q C 2.233 178.226 176.000 -0.011 0.000 0.974 236 Q CA 1.118 56.914 55.803 -0.011 0.000 0.840 236 Q CB 0.015 28.744 28.738 -0.015 0.000 0.898 236 Q HN 0.368 nan 8.270 nan 0.000 0.430 237 I N 0.865 121.425 120.570 -0.016 0.000 2.179 237 I HA -0.238 3.874 4.170 -0.098 0.000 0.242 237 I C 2.406 178.518 176.117 -0.009 0.000 1.088 237 I CA 1.421 62.711 61.300 -0.017 0.000 1.357 237 I CB -1.689 36.294 38.000 -0.028 0.000 1.051 237 I HN 0.124 nan 8.210 nan 0.000 0.409 238 A N 0.730 123.544 122.820 -0.009 0.000 1.948 238 A HA -0.251 4.010 4.320 -0.098 0.000 0.220 238 A C 2.009 179.598 177.584 0.009 0.000 1.177 238 A CA 2.112 54.145 52.037 -0.006 0.000 0.636 238 A CB -0.718 18.279 19.000 -0.006 0.000 0.815 238 A HN 0.392 nan 8.150 nan 0.000 0.449 239 D N -0.056 120.354 120.400 0.015 0.000 2.123 239 D HA -0.111 4.471 4.640 -0.098 0.000 0.196 239 D C 2.222 178.562 176.300 0.068 0.000 0.992 239 D CA 1.620 55.640 54.000 0.034 0.000 0.833 239 D CB -0.378 40.433 40.800 0.017 0.000 0.954 239 D HN 0.462 nan 8.370 nan 0.000 0.455 240 A N 0.481 123.334 122.820 0.055 0.000 1.930 240 A HA -0.093 4.168 4.320 -0.098 0.000 0.217 240 A C 2.557 180.214 177.584 0.121 0.000 1.175 240 A CA 0.953 53.051 52.037 0.102 0.000 0.627 240 A CB -0.626 18.407 19.000 0.055 0.000 0.815 240 A HN 0.133 nan 8.150 nan 0.000 0.443 241 V N 0.692 120.633 119.914 0.046 0.000 2.287 241 V HA -0.275 3.786 4.120 -0.098 0.000 0.248 241 V C 2.445 178.534 176.094 -0.008 0.000 1.053 241 V CA 1.874 64.173 62.300 -0.000 0.000 1.027 241 V CB -0.697 31.105 31.823 -0.037 0.000 0.646 241 V HN 0.508 nan 8.190 nan 0.000 0.447 242 I N -0.464 120.116 120.570 0.016 0.000 2.208 242 I HA -0.246 3.865 4.170 -0.098 0.000 0.245 242 I C 2.362 178.516 176.117 0.063 0.000 1.097 242 I CA 1.833 63.145 61.300 0.019 0.000 1.363 242 I CB -1.238 36.789 38.000 0.045 0.000 1.051 242 I HN 0.381 nan 8.210 nan 0.000 0.413 243 F N 1.938 121.882 119.950 -0.010 0.000 2.043 243 F HA -0.254 4.269 4.527 -0.007 0.000 0.297 243 F C 2.387 178.188 175.800 0.002 0.000 1.121 243 F CA 1.817 59.817 58.000 0.001 0.000 1.199 243 F CB -0.694 38.305 39.000 -0.001 0.000 0.968 243 F HN -0.053 nan 8.300 nan 0.000 0.478 244 L N 0.094 121.175 121.223 -0.235 0.000 2.191 244 L HA -0.151 4.130 4.340 -0.098 0.000 0.212 244 L C 2.437 179.155 176.870 -0.254 0.000 1.103 244 L CA 1.171 55.812 54.840 -0.330 0.000 0.769 244 L CB -0.764 41.232 42.059 -0.104 0.000 0.908 244 L HN 0.331 nan 8.230 nan 0.000 0.438 245 V N -3.609 116.206 119.914 -0.165 0.000 3.129 245 V HA 0.038 4.099 4.120 -0.098 0.000 0.259 245 V C 1.479 177.537 176.094 -0.060 0.000 1.116 245 V CA 0.393 62.631 62.300 -0.104 0.000 1.127 245 V CB -0.556 31.198 31.823 -0.114 0.000 0.742 245 V HN 0.408 nan 8.190 nan 0.000 0.474 246 S N 0.710 116.344 115.700 -0.110 0.000 2.624 246 S HA 0.503 4.914 4.470 -0.098 0.000 0.263 246 S C 1.464 176.013 174.600 -0.084 0.000 1.287 246 S CA 0.180 58.348 58.200 -0.054 0.000 0.990 246 S CB 0.882 64.062 63.200 -0.033 0.000 0.950 246 S HN 0.650 nan 8.310 nan 0.000 0.561 247 G N 0.193 108.977 108.800 -0.028 0.000 2.509 247 G HA2 -0.062 3.839 3.960 -0.098 0.000 0.218 247 G HA3 -0.062 3.839 3.960 -0.098 0.000 0.218 247 G C 1.152 176.038 174.900 -0.025 0.000 1.124 247 G CA 0.467 45.556 45.100 -0.019 0.000 0.776 247 G HN 0.694 nan 8.290 nan 0.000 0.547 248 S N 0.104 115.784 115.700 -0.034 0.000 2.607 248 S HA 0.285 4.697 4.470 -0.098 0.000 0.224 248 S C 1.752 176.296 174.600 -0.094 0.000 0.969 248 S CA 0.583 58.801 58.200 0.030 0.000 0.927 248 S CB 0.183 63.509 63.200 0.210 0.000 0.772 248 S HN 0.546 nan 8.310 nan 0.000 0.533 249 A N 1.035 123.679 122.820 -0.293 0.000 2.610 249 A HA 0.199 4.460 4.320 -0.098 0.000 0.291 249 A C 1.576 179.084 177.584 -0.127 0.000 1.116 249 A CA -0.401 51.419 52.037 -0.361 0.000 0.963 249 A CB -0.072 18.464 19.000 -0.773 0.000 1.220 249 A HN 0.491 nan 8.150 nan 0.000 0.530 250 Q N -1.300 118.477 119.800 -0.039 0.000 2.364 250 Q HA -0.175 4.106 4.340 -0.098 0.000 0.209 250 Q C 1.037 177.092 176.000 0.090 0.000 0.977 250 Q CA 1.551 57.365 55.803 0.018 0.000 0.885 250 Q CB -0.449 28.312 28.738 0.038 0.000 0.941 250 Q HN 0.645 nan 8.270 nan 0.000 0.464 251 Y N 0.877 121.163 120.300 -0.023 0.000 2.457 251 Y HA 0.366 4.853 4.550 -0.105 0.000 0.263 251 Y C 0.148 176.046 175.900 -0.003 0.000 1.164 251 Y CA -0.696 57.402 58.100 -0.004 0.000 1.274 251 Y CB 0.671 39.137 38.460 0.010 0.000 1.097 251 Y HN -0.022 nan 8.280 nan 0.000 0.523 252 I N 0.972 121.548 120.570 0.011 0.000 2.312 252 I HA 0.235 4.346 4.170 -0.098 0.000 0.291 252 I C 0.094 176.166 176.117 -0.076 0.000 1.031 252 I CA -0.043 61.244 61.300 -0.022 0.000 1.293 252 I CB 1.099 39.103 38.000 0.006 0.000 1.403 252 I HN -0.087 nan 8.210 nan 0.000 0.484 253 T N 3.640 118.139 114.554 -0.091 0.000 2.956 253 T HA 0.540 4.831 4.350 -0.098 0.000 0.312 253 T C 0.403 175.070 174.700 -0.056 0.000 1.151 253 T CA 0.307 62.361 62.100 -0.078 0.000 1.024 253 T CB 1.482 70.295 68.868 -0.091 0.000 1.140 253 T HN 0.943 nan 8.240 nan 0.000 0.473 254 G N 2.416 111.193 108.800 -0.039 0.000 2.148 254 G HA2 -0.205 3.696 3.960 -0.098 0.000 0.254 254 G HA3 -0.205 3.696 3.960 -0.098 0.000 0.254 254 G C 0.129 175.020 174.900 -0.014 0.000 0.981 254 G CA 0.414 45.499 45.100 -0.025 0.000 0.670 254 G HN 0.953 nan 8.290 nan 0.000 0.528 255 S N -0.310 115.384 115.700 -0.009 0.000 2.525 255 S HA 0.745 5.157 4.470 -0.098 0.000 0.290 255 S C 0.160 174.764 174.600 0.006 0.000 1.152 255 S CA -0.429 57.777 58.200 0.009 0.000 1.072 255 S CB 1.586 64.806 63.200 0.034 0.000 1.027 255 S HN 0.371 nan 8.310 nan 0.000 0.500 256 I N 3.167 123.741 120.570 0.006 0.000 2.410 256 I HA 0.379 4.490 4.170 -0.098 0.000 0.286 256 I C -0.784 175.339 176.117 0.010 0.000 1.009 256 I CA -0.368 60.931 61.300 -0.001 0.000 1.111 256 I CB 1.165 39.153 38.000 -0.020 0.000 1.262 256 I HN 0.453 nan 8.210 nan 0.000 0.443 257 I N 6.737 127.320 120.570 0.021 0.000 2.301 257 I HA 0.207 4.318 4.170 -0.098 0.000 0.292 257 I C 0.429 176.549 176.117 0.004 0.000 1.046 257 I CA -0.592 60.724 61.300 0.026 0.000 1.282 257 I CB 0.487 38.522 38.000 0.058 0.000 1.409 257 I HN 0.432 nan 8.210 nan 0.000 0.484 258 K N 5.255 125.652 120.400 -0.004 0.000 2.416 258 K HA 0.234 4.496 4.320 -0.098 0.000 0.283 258 K C -0.569 176.022 176.600 -0.014 0.000 1.037 258 K CA -0.038 56.241 56.287 -0.012 0.000 0.995 258 K CB 1.077 33.571 32.500 -0.010 0.000 0.938 258 K HN 0.372 nan 8.250 nan 0.000 0.475 259 V N 4.602 124.505 119.914 -0.019 0.000 2.313 259 V HA 0.047 4.109 4.120 -0.098 0.000 0.262 259 V C -0.097 175.984 176.094 -0.023 0.000 1.011 259 V CA -0.435 61.853 62.300 -0.021 0.000 0.858 259 V CB 0.485 32.295 31.823 -0.021 0.000 1.104 259 V HN 0.871 nan 8.190 nan 0.000 0.456 260 D N 1.561 121.951 120.400 -0.017 0.000 2.539 260 D HA 0.134 4.716 4.640 -0.098 0.000 0.232 260 D C 1.328 177.626 176.300 -0.002 0.000 1.256 260 D CA 0.391 54.385 54.000 -0.011 0.000 0.810 260 D CB 0.643 41.438 40.800 -0.007 0.000 1.090 260 D HN 0.590 nan 8.370 nan 0.000 0.519 261 G N 0.675 109.471 108.800 -0.007 0.000 2.296 261 G HA2 -0.098 3.803 3.960 -0.098 0.000 0.282 261 G HA3 -0.098 3.803 3.960 -0.098 0.000 0.282 261 G C 1.286 176.185 174.900 -0.001 0.000 1.014 261 G CA 0.891 45.988 45.100 -0.004 0.000 0.812 261 G HN 1.459 nan 8.290 nan 0.000 0.508 262 G N -1.873 106.926 108.800 -0.001 0.000 2.176 262 G HA2 -0.178 3.723 3.960 -0.098 0.000 0.253 262 G HA3 -0.178 3.723 3.960 -0.098 0.000 0.253 262 G C 1.193 176.096 174.900 0.005 0.000 0.979 262 G CA 1.051 46.151 45.100 -0.001 0.000 0.641 262 G HN 1.588 nan 8.290 nan 0.000 0.530 263 L N 2.238 123.472 121.223 0.018 0.000 2.043 263 L HA -0.016 4.265 4.340 -0.098 0.000 0.212 263 L C 2.916 179.809 176.870 0.038 0.000 1.075 263 L CA 3.458 58.321 54.840 0.038 0.000 0.752 263 L CB -0.665 41.437 42.059 0.071 0.000 0.891 263 L HN 0.841 nan 8.230 nan 0.000 0.432 264 S N -1.512 114.208 115.700 0.033 0.000 2.474 264 S HA -0.102 4.310 4.470 -0.098 0.000 0.235 264 S C 1.842 176.460 174.600 0.030 0.000 0.997 264 S CA 1.047 59.269 58.200 0.036 0.000 0.949 264 S CB -0.806 62.410 63.200 0.027 0.000 0.766 264 S HN 0.537 nan 8.310 nan 0.000 0.517 265 L N 1.309 122.542 121.223 0.017 0.000 2.492 265 L HA 0.225 4.506 4.340 -0.098 0.000 0.223 265 L C 0.098 176.968 176.870 0.000 0.000 1.132 265 L CA -0.064 54.785 54.840 0.014 0.000 0.850 265 L CB -0.156 41.906 42.059 0.005 0.000 0.966 265 L HN 0.185 nan 8.230 nan 0.000 0.454 266 V N 0.725 120.626 119.914 -0.023 0.000 2.432 266 V HA 0.061 4.122 4.120 -0.098 0.000 0.271 266 V C 0.187 176.237 176.094 -0.073 0.000 1.046 266 V CA -0.800 61.439 62.300 -0.101 0.000 0.945 266 V CB 0.271 32.030 31.823 -0.107 0.000 0.992 266 V HN 0.359 nan 8.190 nan 0.000 0.471 267 H N 3.519 122.593 119.070 0.005 0.000 2.660 267 H HA 0.703 5.201 4.556 -0.097 0.000 0.374 267 H C 0.454 175.779 175.328 -0.004 0.000 1.291 267 H CA -0.014 56.037 56.048 0.005 0.000 1.437 267 H CB 0.330 30.095 29.762 0.004 0.000 1.509 267 H HN 0.718 nan 8.280 nan 0.000 0.614 268 A N 0.000 122.961 122.820 0.235 0.000 2.254 268 A HA 0.000 4.261 4.320 -0.098 0.000 0.244 268 A CA 0.000 52.120 52.037 0.139 0.000 0.836 268 A CB 0.000 19.051 19.000 0.086 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486