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 3h49_1_B DATA FIRST_RESID 4 DATA SEQUENCE LDVICIGAAI VDIPLQPVSK NIFDVDSYPL ERIAXTTGGD AINEATIISR DATA SEQUENCE LGHRTALXSR IGKDAAGQFI LDHCRKENID IQSLKQDVSI DTSINVGLVT DATA SEQUENCE EDGERTFVTN RNGSLWKLNI DDVDFARFSQ AKLLSLASIF NSPLLDGKAL DATA SEQUENCE TEIFTQAKAR QXIICADXIK PRLNETLDDI cEALSYVDYL FPNFAEAKLL DATA SEQUENCE TGKETLDEIA DCFLAcGVKT VVIKTGKDGC FIKRGDXTXK VPAXXXXXXX DATA SEQUENCE XTIGAGDNFA SGFIAALLEG KNLRECARFA NATAAISVLS VGATTGVKNR DATA SEQUENCE KLVEQLL 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.877 176.870 0.011 0.000 1.165 4 L CA 0.000 54.849 54.840 0.014 0.000 0.813 4 L CB 0.000 42.068 42.059 0.015 0.000 0.961 5 D N 1.912 122.321 120.400 0.015 0.000 2.369 5 D HA 0.205 4.841 4.640 -0.007 0.000 0.231 5 D C 0.085 176.363 176.300 -0.036 0.000 0.967 5 D CA 1.062 55.061 54.000 -0.001 0.000 0.905 5 D CB 0.784 41.602 40.800 0.030 0.000 1.044 5 D HN 0.176 nan 8.370 nan 0.000 0.487 6 V N 1.421 121.318 119.914 -0.030 0.000 2.735 6 V HA 0.411 4.527 4.120 -0.007 0.000 0.310 6 V C -0.282 175.785 176.094 -0.047 0.000 1.061 6 V CA -0.725 61.544 62.300 -0.050 0.000 0.913 6 V CB 2.837 34.632 31.823 -0.046 0.000 1.005 6 V HN -0.060 nan 8.190 nan 0.000 0.428 7 I N 3.012 123.536 120.570 -0.078 0.000 2.382 7 I HA 0.398 4.564 4.170 -0.007 0.000 0.286 7 I C -0.673 175.408 176.117 -0.061 0.000 1.002 7 I CA -0.169 61.087 61.300 -0.073 0.000 1.135 7 I CB 1.484 39.402 38.000 -0.137 0.000 1.288 7 I HN 0.538 nan 8.210 nan 0.000 0.448 8 C N 7.400 126.683 119.300 -0.028 0.000 2.295 8 C HA 0.561 5.016 4.460 -0.007 0.000 0.331 8 C C 0.274 175.260 174.990 -0.007 0.000 1.280 8 C CA -0.590 58.419 59.018 -0.015 0.000 1.746 8 C CB -0.041 27.694 27.740 -0.008 0.000 2.328 8 C HN 0.516 nan 8.230 nan 0.000 0.521 9 I N 3.516 124.086 120.570 0.000 0.000 2.378 9 I HA 0.743 4.909 4.170 -0.007 0.000 0.291 9 I C 0.582 176.694 176.117 -0.007 0.000 0.992 9 I CA 0.472 61.771 61.300 -0.001 0.000 1.154 9 I CB 1.391 39.395 38.000 0.008 0.000 1.315 9 I HN 0.894 nan 8.210 nan 0.000 0.448 10 G N 3.895 112.685 108.800 -0.017 0.000 2.316 10 G HA2 0.497 4.453 3.960 -0.007 0.000 0.296 10 G HA3 0.497 4.453 3.960 -0.007 0.000 0.296 10 G C -1.764 173.118 174.900 -0.031 0.000 1.399 10 G CA -0.529 44.555 45.100 -0.027 0.000 0.833 10 G HN 0.728 nan 8.290 nan 0.000 0.565 11 A N -0.390 122.403 122.820 -0.046 0.000 2.404 11 A HA 0.770 5.086 4.320 -0.007 0.000 0.273 11 A C 0.751 178.314 177.584 -0.035 0.000 1.144 11 A CA 0.689 52.699 52.037 -0.045 0.000 0.806 11 A CB 0.216 19.169 19.000 -0.078 0.000 1.080 11 A HN 2.275 nan 8.150 nan 0.000 0.509 12 A N 3.413 126.223 122.820 -0.016 0.000 2.274 12 A HA 0.671 4.987 4.320 -0.007 0.000 0.309 12 A C 0.158 177.742 177.584 0.000 0.000 1.226 12 A CA -0.431 51.601 52.037 -0.008 0.000 0.853 12 A CB -0.071 18.934 19.000 0.008 0.000 1.146 12 A HN 1.429 nan 8.150 nan 0.000 0.518 13 I N -0.531 120.036 120.570 -0.005 0.000 3.322 13 I HA 0.863 5.029 4.170 -0.007 0.000 0.313 13 I C -1.276 174.854 176.117 0.023 0.000 1.129 13 I CA -1.212 60.090 61.300 0.005 0.000 0.963 13 I CB 2.053 40.039 38.000 -0.023 0.000 1.273 13 I HN 0.257 nan 8.210 nan 0.000 0.473 14 V N 1.786 121.710 119.914 0.017 0.000 2.540 14 V HA 0.466 4.582 4.120 -0.007 0.000 0.302 14 V C -1.074 175.001 176.094 -0.031 0.000 1.035 14 V CA -0.392 61.907 62.300 -0.002 0.000 0.873 14 V CB 1.668 33.467 31.823 -0.039 0.000 0.992 14 V HN 0.668 nan 8.190 nan 0.000 0.428 15 D N 4.056 124.434 120.400 -0.037 0.000 2.185 15 D HA 0.582 5.218 4.640 -0.007 0.000 0.247 15 D C -0.578 175.700 176.300 -0.037 0.000 1.027 15 D CA -0.130 53.865 54.000 -0.008 0.000 0.861 15 D CB 2.670 43.488 40.800 0.030 0.000 1.202 15 D HN 0.328 nan 8.370 nan 0.000 0.453 16 I N 3.538 124.106 120.570 -0.005 0.000 2.537 16 I HA 0.172 4.338 4.170 -0.007 0.000 0.276 16 I C -2.420 173.707 176.117 0.017 0.000 1.063 16 I CA -1.788 59.497 61.300 -0.026 0.000 1.144 16 I CB 2.104 40.078 38.000 -0.042 0.000 1.252 16 I HN -0.078 nan 8.210 nan 0.000 0.480 17 P HA 0.283 nan 4.420 nan 0.000 0.281 17 P C -0.950 176.356 177.300 0.010 0.000 1.252 17 P CA -0.215 62.903 63.100 0.029 0.000 0.778 17 P CB 1.386 33.109 31.700 0.038 0.000 0.895 18 L N 3.599 124.822 121.223 -0.001 0.000 2.294 18 L HA 0.500 4.836 4.340 -0.007 0.000 0.283 18 L C 0.413 177.284 176.870 0.002 0.000 1.015 18 L CA -0.224 54.616 54.840 -0.001 0.000 0.831 18 L CB 1.303 43.349 42.059 -0.022 0.000 1.217 18 L HN 0.415 nan 8.230 nan 0.000 0.420 19 Q N 5.858 125.672 119.800 0.025 0.000 2.284 19 Q HA 0.535 4.871 4.340 -0.007 0.000 0.269 19 Q C -2.774 173.260 176.000 0.056 0.000 1.026 19 Q CA -1.428 54.393 55.803 0.030 0.000 0.831 19 Q CB 3.625 32.372 28.738 0.015 0.000 1.322 19 Q HN 0.308 nan 8.270 nan 0.000 0.419 20 P HA 0.367 nan 4.420 nan 0.000 0.298 20 P C -1.010 176.360 177.300 0.116 0.000 1.314 20 P CA -0.421 62.721 63.100 0.070 0.000 0.854 20 P CB 1.672 33.410 31.700 0.063 0.000 1.019 21 V N -0.374 119.555 119.914 0.026 0.000 3.141 21 V HA 0.957 5.073 4.120 -0.007 0.000 0.312 21 V C -0.245 175.804 176.094 -0.076 0.000 1.157 21 V CA -0.802 61.450 62.300 -0.079 0.000 1.041 21 V CB 1.457 33.175 31.823 -0.176 0.000 1.071 21 V HN 0.898 nan 8.190 nan 0.000 0.441 22 S N 0.093 115.710 115.700 -0.139 0.000 2.672 22 S HA 0.477 4.943 4.470 -0.007 0.000 0.271 22 S C 0.195 174.765 174.600 -0.051 0.000 1.171 22 S CA -0.505 57.661 58.200 -0.056 0.000 0.817 22 S CB 1.548 64.747 63.200 -0.001 0.000 1.150 22 S HN 0.742 nan 8.310 nan 0.000 0.478 23 K N 0.480 120.893 120.400 0.022 0.000 2.360 23 K HA -0.088 4.228 4.320 -0.007 0.000 0.201 23 K C 1.470 178.140 176.600 0.116 0.000 1.046 23 K CA 1.296 57.644 56.287 0.102 0.000 0.940 23 K CB -0.514 32.019 32.500 0.055 0.000 0.748 23 K HN 0.555 nan 8.250 nan 0.000 0.465 24 N N 1.938 120.662 118.700 0.039 0.000 2.443 24 N HA -0.132 4.604 4.740 -0.007 0.000 0.184 24 N C 1.524 177.036 175.510 0.003 0.000 1.037 24 N CA 0.630 53.718 53.050 0.064 0.000 0.896 24 N CB -0.167 38.394 38.487 0.124 0.000 0.959 24 N HN 0.342 nan 8.380 nan 0.000 0.442 25 I N -3.358 117.072 120.570 -0.233 0.000 2.567 25 I HA -0.124 4.042 4.170 -0.007 0.000 0.257 25 I C 0.808 176.743 176.117 -0.303 0.000 1.184 25 I CA 1.166 62.195 61.300 -0.453 0.000 1.451 25 I CB -0.483 37.071 38.000 -0.744 0.000 1.089 25 I HN -0.080 nan 8.210 nan 0.000 0.441 26 F N 1.474 121.378 119.950 -0.076 0.000 2.743 26 F HA 0.067 4.590 4.527 -0.006 0.000 0.297 26 F C 1.771 177.567 175.800 -0.006 0.000 1.131 26 F CA 0.594 58.572 58.000 -0.035 0.000 1.426 26 F CB -0.196 38.781 39.000 -0.038 0.000 1.116 26 F HN 0.070 nan 8.300 nan 0.000 0.583 27 D N -0.256 120.233 120.400 0.148 0.000 2.305 27 D HA 0.034 4.670 4.640 -0.007 0.000 0.206 27 D C 0.747 177.097 176.300 0.083 0.000 0.974 27 D CA 0.732 54.797 54.000 0.108 0.000 0.871 27 D CB 0.295 41.151 40.800 0.094 0.000 0.947 27 D HN 0.111 nan 8.370 nan 0.000 0.516 28 V N -1.602 118.362 119.914 0.084 0.000 2.994 28 V HA 0.385 4.501 4.120 -0.007 0.000 0.318 28 V C 0.808 176.931 176.094 0.049 0.000 1.085 28 V CA -0.706 61.638 62.300 0.073 0.000 0.998 28 V CB 2.218 34.105 31.823 0.106 0.000 1.063 28 V HN -0.287 nan 8.190 nan 0.000 0.447 29 D N 0.681 121.102 120.400 0.036 0.000 2.194 29 D HA 0.072 4.708 4.640 -0.007 0.000 0.204 29 D C 0.749 177.059 176.300 0.017 0.000 0.964 29 D CA 1.464 55.476 54.000 0.021 0.000 0.846 29 D CB 0.763 41.572 40.800 0.016 0.000 0.962 29 D HN 0.616 nan 8.370 nan 0.000 0.490 30 S N -0.995 114.724 115.700 0.032 0.000 2.575 30 S HA 0.339 4.805 4.470 -0.007 0.000 0.278 30 S C -1.809 172.836 174.600 0.076 0.000 1.139 30 S CA -0.650 57.571 58.200 0.036 0.000 0.954 30 S CB 0.965 64.171 63.200 0.009 0.000 1.054 30 S HN 0.077 nan 8.310 nan 0.000 0.483 31 Y N 6.406 126.673 120.300 -0.055 0.000 2.376 31 Y HA 0.533 5.083 4.550 -0.000 0.000 0.326 31 Y C -2.140 173.733 175.900 -0.044 0.000 0.970 31 Y CA -1.688 56.381 58.100 -0.052 0.000 1.248 31 Y CB 1.152 39.568 38.460 -0.073 0.000 1.117 31 Y HN 0.513 nan 8.280 nan 0.000 0.476 32 P HA 0.363 nan 4.420 nan 0.000 0.285 32 P C -1.238 175.988 177.300 -0.123 0.000 1.259 32 P CA -0.157 62.873 63.100 -0.117 0.000 0.794 32 P CB 2.048 33.673 31.700 -0.126 0.000 0.940 33 L N 1.669 122.881 121.223 -0.017 0.000 2.301 33 L HA 0.316 4.652 4.340 -0.007 0.000 0.264 33 L C 1.501 178.367 176.870 -0.007 0.000 1.016 33 L CA -0.879 53.967 54.840 0.009 0.000 0.821 33 L CB 1.820 43.917 42.059 0.064 0.000 1.346 33 L HN 0.268 nan 8.230 nan 0.000 0.429 34 E N 0.844 121.043 120.200 -0.002 0.000 2.358 34 E HA 0.023 4.369 4.350 -0.007 0.000 0.195 34 E C 0.138 176.740 176.600 0.003 0.000 1.010 34 E CA 0.544 56.941 56.400 -0.004 0.000 0.856 34 E CB 0.399 30.098 29.700 -0.002 0.000 0.795 34 E HN 0.358 nan 8.360 nan 0.000 0.504 35 R N -0.578 119.927 120.500 0.009 0.000 2.728 35 R HA 0.347 4.683 4.340 -0.007 0.000 0.259 35 R C -1.808 174.498 176.300 0.009 0.000 1.057 35 R CA -0.331 55.775 56.100 0.009 0.000 0.908 35 R CB 0.791 31.098 30.300 0.012 0.000 1.259 35 R HN -0.098 nan 8.270 nan 0.000 0.472 36 I N 3.221 123.792 120.570 0.002 0.000 2.531 36 I HA 0.593 4.759 4.170 -0.007 0.000 0.283 36 I C -0.631 175.472 176.117 -0.022 0.000 1.083 36 I CA -0.487 60.808 61.300 -0.008 0.000 1.071 36 I CB 1.796 39.791 38.000 -0.008 0.000 1.210 36 I HN 0.810 nan 8.210 nan 0.000 0.450 40 T N 0.004 114.723 114.554 0.275 0.000 2.899 40 T HA 0.736 5.082 4.350 -0.007 0.000 0.295 40 T C 0.721 175.410 174.700 -0.019 0.000 1.033 40 T CA 0.033 62.174 62.100 0.068 0.000 1.084 40 T CB 1.022 69.705 68.868 -0.309 0.000 0.979 40 T HN 1.513 nan 8.240 nan 0.000 0.532 41 G N -1.300 107.483 108.800 -0.028 0.000 2.727 41 G HA2 0.753 4.709 3.960 -0.007 0.000 0.289 41 G HA3 0.753 4.709 3.960 -0.007 0.000 0.289 41 G C -0.157 174.715 174.900 -0.046 0.000 1.418 41 G CA -0.435 44.643 45.100 -0.036 0.000 0.818 41 G HN 1.744 nan 8.290 nan 0.000 0.486 42 G N -0.649 108.118 108.800 -0.054 0.000 2.907 42 G HA2 0.009 3.965 3.960 -0.007 0.000 0.686 42 G HA3 0.009 3.965 3.960 -0.007 0.000 0.686 42 G C 0.181 175.058 174.900 -0.039 0.000 1.115 42 G CA 0.284 45.350 45.100 -0.057 0.000 0.760 42 G HN 0.597 nan 8.290 nan 0.000 0.620 43 D N 0.855 121.233 120.400 -0.036 0.000 2.133 43 D HA -0.170 4.466 4.640 -0.007 0.000 0.195 43 D C 2.712 179.002 176.300 -0.017 0.000 0.997 43 D CA 2.073 56.059 54.000 -0.022 0.000 0.840 43 D CB -0.190 40.600 40.800 -0.017 0.000 0.947 43 D HN 0.873 nan 8.370 nan 0.000 0.452 44 A N 1.222 124.031 122.820 -0.019 0.000 1.865 44 A HA -0.160 4.156 4.320 -0.007 0.000 0.217 44 A C 2.337 179.920 177.584 -0.002 0.000 1.191 44 A CA 1.046 53.076 52.037 -0.011 0.000 0.623 44 A CB -0.803 18.188 19.000 -0.014 0.000 0.826 44 A HN 0.250 nan 8.150 nan 0.000 0.444 45 I N -0.547 120.021 120.570 -0.003 0.000 2.439 45 I HA -0.205 3.961 4.170 -0.007 0.000 0.251 45 I C 1.891 178.025 176.117 0.028 0.000 1.139 45 I CA 1.251 62.559 61.300 0.013 0.000 1.438 45 I CB -0.173 37.818 38.000 -0.015 0.000 1.085 45 I HN 0.257 nan 8.210 nan 0.000 0.427 46 N N 0.967 119.670 118.700 0.006 0.000 2.084 46 N HA -0.203 4.533 4.740 -0.007 0.000 0.190 46 N C 1.686 177.211 175.510 0.026 0.000 1.030 46 N CA 1.459 54.520 53.050 0.019 0.000 0.849 46 N CB -0.263 38.228 38.487 0.006 0.000 1.012 46 N HN 0.455 nan 8.380 nan 0.000 0.423 47 E N 0.530 120.734 120.200 0.007 0.000 2.051 47 E HA -0.081 4.265 4.350 -0.007 0.000 0.192 47 E C 1.914 178.521 176.600 0.012 0.000 0.991 47 E CA 1.052 57.450 56.400 -0.004 0.000 0.799 47 E CB -0.116 29.568 29.700 -0.026 0.000 0.748 47 E HN 0.347 nan 8.360 nan 0.000 0.449 48 A N 0.863 123.695 122.820 0.021 0.000 1.940 48 A HA -0.198 4.118 4.320 -0.007 0.000 0.219 48 A C 2.354 179.963 177.584 0.043 0.000 1.176 48 A CA 1.959 54.013 52.037 0.028 0.000 0.631 48 A CB -0.825 18.195 19.000 0.032 0.000 0.814 48 A HN 0.186 nan 8.150 nan 0.000 0.446 49 T N 0.279 114.876 114.554 0.072 0.000 2.701 49 T HA -0.076 4.270 4.350 -0.007 0.000 0.263 49 T C 1.817 176.546 174.700 0.048 0.000 1.040 49 T CA 1.570 63.720 62.100 0.084 0.000 1.147 49 T CB -0.398 68.581 68.868 0.185 0.000 0.865 49 T HN 0.446 nan 8.240 nan 0.000 0.426 50 I N 0.638 121.236 120.570 0.046 0.000 2.179 50 I HA -0.110 4.056 4.170 -0.007 0.000 0.242 50 I C 2.269 178.414 176.117 0.047 0.000 1.088 50 I CA 1.264 62.586 61.300 0.038 0.000 1.357 50 I CB -0.454 37.563 38.000 0.028 0.000 1.051 50 I HN 0.189 nan 8.210 nan 0.000 0.409 51 I N 0.221 120.819 120.570 0.047 0.000 2.208 51 I HA -0.291 3.875 4.170 -0.007 0.000 0.245 51 I C 2.595 178.763 176.117 0.085 0.000 1.097 51 I CA 1.338 62.683 61.300 0.075 0.000 1.363 51 I CB -0.367 37.660 38.000 0.045 0.000 1.051 51 I HN 0.166 nan 8.210 nan 0.000 0.413 52 S N 0.348 116.075 115.700 0.045 0.000 2.382 52 S HA -0.128 4.338 4.470 -0.007 0.000 0.228 52 S C 2.012 176.611 174.600 -0.002 0.000 1.027 52 S CA 1.127 59.338 58.200 0.018 0.000 0.991 52 S CB -0.243 62.954 63.200 -0.005 0.000 0.823 52 S HN 0.389 nan 8.310 nan 0.000 0.469 53 R N 0.613 121.117 120.500 0.006 0.000 2.189 53 R HA 0.133 4.469 4.340 -0.007 0.000 0.223 53 R C 1.500 177.804 176.300 0.007 0.000 1.092 53 R CA 0.653 56.752 56.100 -0.002 0.000 0.989 53 R CB -0.263 30.039 30.300 0.004 0.000 0.876 53 R HN 0.358 nan 8.270 nan 0.000 0.457 54 L N -0.394 120.852 121.223 0.038 0.000 2.599 54 L HA 0.151 4.487 4.340 -0.007 0.000 0.230 54 L C 0.933 177.764 176.870 -0.065 0.000 1.141 54 L CA 0.388 55.268 54.840 0.067 0.000 0.877 54 L CB 0.273 42.448 42.059 0.194 0.000 1.009 54 L HN 0.456 nan 8.230 nan 0.000 0.447 55 G N -0.676 108.052 108.800 -0.119 0.000 2.144 55 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.218 55 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.218 55 G C -0.003 174.647 174.900 -0.416 0.000 0.988 55 G CA -0.577 44.368 45.100 -0.259 0.000 0.659 55 G HN 0.401 nan 8.290 nan 0.000 0.522 56 H N -0.075 118.981 119.070 -0.025 0.000 2.539 56 H HA 0.401 4.953 4.556 -0.007 0.000 0.332 56 H C 0.588 175.900 175.328 -0.027 0.000 1.031 56 H CA -0.737 55.291 56.048 -0.032 0.000 1.206 56 H CB 1.343 31.080 29.762 -0.041 0.000 1.446 56 H HN 0.309 nan 8.280 nan 0.000 0.496 57 R N 2.291 122.835 120.500 0.073 0.000 2.484 57 R HA 0.100 4.436 4.340 -0.007 0.000 0.293 57 R C -0.667 175.655 176.300 0.036 0.000 1.023 57 R CA 0.449 56.569 56.100 0.034 0.000 1.037 57 R CB 0.255 30.566 30.300 0.019 0.000 0.951 57 R HN 0.544 nan 8.270 nan 0.000 0.418 58 T N 2.454 117.021 114.554 0.021 0.000 2.893 58 T HA 0.641 4.986 4.350 -0.007 0.000 0.291 58 T C -1.156 173.547 174.700 0.005 0.000 1.028 58 T CA -0.657 61.450 62.100 0.012 0.000 0.995 58 T CB 1.933 70.810 68.868 0.015 0.000 1.051 58 T HN 0.684 nan 8.240 nan 0.000 0.470 59 A N 1.985 124.806 122.820 0.002 0.000 2.365 59 A HA 0.867 5.183 4.320 -0.007 0.000 0.318 59 A C -0.999 176.588 177.584 0.004 0.000 1.091 59 A CA -0.596 51.444 52.037 0.005 0.000 0.763 59 A CB 1.096 20.102 19.000 0.010 0.000 1.248 59 A HN 0.704 nan 8.150 nan 0.000 0.442 63 R N 1.359 121.861 120.500 0.003 0.000 2.515 63 R HA 0.733 5.068 4.340 -0.007 0.000 0.291 63 R C -1.029 175.283 176.300 0.021 0.000 1.046 63 R CA -0.540 55.566 56.100 0.011 0.000 0.914 63 R CB 0.842 31.150 30.300 0.013 0.000 1.191 63 R HN 0.719 nan 8.270 nan 0.000 0.435 64 I N 0.006 120.591 120.570 0.025 0.000 3.145 64 I HA 0.780 4.946 4.170 -0.007 0.000 0.313 64 I C 0.057 176.195 176.117 0.034 0.000 1.122 64 I CA -1.264 60.056 61.300 0.033 0.000 0.987 64 I CB 2.138 40.160 38.000 0.037 0.000 1.236 64 I HN 0.590 nan 8.210 nan 0.000 0.453 65 G N 1.171 109.994 108.800 0.038 0.000 2.557 65 G HA2 0.408 4.364 3.960 -0.007 0.000 0.292 65 G HA3 0.408 4.364 3.960 -0.007 0.000 0.292 65 G C -0.591 174.329 174.900 0.034 0.000 1.237 65 G CA -0.847 44.273 45.100 0.034 0.000 0.978 65 G HN 0.675 nan 8.290 nan 0.000 0.498 66 K N 1.394 121.812 120.400 0.029 0.000 2.363 66 K HA 0.245 4.561 4.320 -0.007 0.000 0.240 66 K C -0.955 175.663 176.600 0.030 0.000 1.169 66 K CA -0.270 56.034 56.287 0.029 0.000 1.131 66 K CB 0.274 32.788 32.500 0.023 0.000 1.771 66 K HN 0.654 nan 8.250 nan 0.000 0.380 67 D N -1.233 119.190 120.400 0.037 0.000 2.744 67 D HA 0.257 4.893 4.640 -0.007 0.000 0.304 67 D C 0.746 177.076 176.300 0.050 0.000 1.179 67 D CA -0.832 53.191 54.000 0.038 0.000 1.024 67 D CB 0.251 41.071 40.800 0.034 0.000 1.453 67 D HN -0.035 nan 8.370 nan 0.000 0.529 68 A N 0.019 122.867 122.820 0.047 0.000 1.908 68 A HA 0.067 4.383 4.320 -0.007 0.000 0.218 68 A C 2.121 179.759 177.584 0.090 0.000 1.181 68 A CA 2.955 55.028 52.037 0.060 0.000 0.627 68 A CB -1.436 17.586 19.000 0.037 0.000 0.818 68 A HN 0.731 nan 8.150 nan 0.000 0.445 69 A N -0.641 122.219 122.820 0.067 0.000 1.933 69 A HA 0.146 4.461 4.320 -0.007 0.000 0.218 69 A C 2.409 180.080 177.584 0.145 0.000 1.175 69 A CA 1.891 53.980 52.037 0.087 0.000 0.628 69 A CB -1.345 17.679 19.000 0.041 0.000 0.814 69 A HN 0.741 nan 8.150 nan 0.000 0.444 70 G N -0.986 107.874 108.800 0.100 0.000 2.418 70 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.217 70 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.217 70 G C 1.611 176.571 174.900 0.100 0.000 1.158 70 G CA 1.287 46.441 45.100 0.089 0.000 0.771 70 G HN 0.529 nan 8.290 nan 0.000 0.545 71 Q N -0.228 119.635 119.800 0.105 0.000 2.124 71 Q HA -0.056 4.280 4.340 -0.007 0.000 0.202 71 Q C 2.038 178.112 176.000 0.123 0.000 0.977 71 Q CA 1.175 57.035 55.803 0.095 0.000 0.850 71 Q CB -0.578 28.213 28.738 0.087 0.000 0.901 71 Q HN 0.439 nan 8.270 nan 0.000 0.429 72 F N -0.111 119.856 119.950 0.029 0.000 2.134 72 F HA -0.143 4.380 4.527 -0.007 0.000 0.299 72 F C 1.692 177.526 175.800 0.057 0.000 1.097 72 F CA 1.396 59.419 58.000 0.038 0.000 1.264 72 F CB -0.175 38.840 39.000 0.025 0.000 1.001 72 F HN 0.111 nan 8.300 nan 0.000 0.479 73 I N -0.131 120.510 120.570 0.119 0.000 2.226 73 I HA -0.323 3.843 4.170 -0.007 0.000 0.245 73 I C 2.288 178.406 176.117 0.002 0.000 1.100 73 I CA 1.258 62.580 61.300 0.036 0.000 1.374 73 I CB -0.489 37.561 38.000 0.084 0.000 1.057 73 I HN 0.170 nan 8.210 nan 0.000 0.413 74 L N 0.072 121.302 121.223 0.011 0.000 2.141 74 L HA -0.203 4.133 4.340 -0.007 0.000 0.209 74 L C 2.088 178.937 176.870 -0.035 0.000 1.094 74 L CA 1.031 55.870 54.840 -0.001 0.000 0.763 74 L CB -0.687 41.377 42.059 0.009 0.000 0.908 74 L HN 0.271 nan 8.230 nan 0.000 0.437 75 D N -1.119 119.240 120.400 -0.069 0.000 2.117 75 D HA -0.216 4.419 4.640 -0.007 0.000 0.198 75 D C 2.024 178.236 176.300 -0.147 0.000 0.982 75 D CA 1.165 55.103 54.000 -0.104 0.000 0.828 75 D CB -0.321 40.407 40.800 -0.120 0.000 0.967 75 D HN 0.386 nan 8.370 nan 0.000 0.464 76 H N 0.788 119.668 119.070 -0.316 0.000 2.319 76 H HA -0.106 4.446 4.556 -0.007 0.000 0.299 76 H C 1.996 177.232 175.328 -0.153 0.000 1.092 76 H CA 1.387 57.261 56.048 -0.291 0.000 1.302 76 H CB -0.243 29.290 29.762 -0.380 0.000 1.373 76 H HN 0.115 nan 8.280 nan 0.000 0.497 77 C N 1.071 120.342 119.300 -0.048 0.000 2.425 77 C HA -0.069 4.387 4.460 -0.007 0.000 0.277 77 C C 3.032 177.956 174.990 -0.110 0.000 1.280 77 C CA 0.731 59.714 59.018 -0.058 0.000 1.744 77 C CB -0.814 26.931 27.740 0.009 0.000 1.989 77 C HN 0.585 nan 8.230 nan 0.000 0.491 78 R N 1.106 121.548 120.500 -0.097 0.000 2.073 78 R HA -0.124 4.212 4.340 -0.007 0.000 0.234 78 R C 2.200 178.432 176.300 -0.113 0.000 1.134 78 R CA 1.261 57.310 56.100 -0.085 0.000 0.952 78 R CB -0.344 29.917 30.300 -0.065 0.000 0.850 78 R HN 0.602 nan 8.270 nan 0.000 0.433 79 K N 0.415 120.720 120.400 -0.158 0.000 2.209 79 K HA -0.107 4.209 4.320 -0.007 0.000 0.204 79 K C 1.510 177.999 176.600 -0.186 0.000 1.048 79 K CA 0.888 57.076 56.287 -0.165 0.000 0.940 79 K CB 0.131 32.520 32.500 -0.186 0.000 0.729 79 K HN 0.149 nan 8.250 nan 0.000 0.451 80 E N 0.387 120.439 120.200 -0.248 0.000 2.474 80 E HA -0.043 4.303 4.350 -0.007 0.000 0.195 80 E C -0.120 176.409 176.600 -0.118 0.000 1.039 80 E CA 0.035 56.310 56.400 -0.208 0.000 0.881 80 E CB 0.008 29.532 29.700 -0.294 0.000 0.970 80 E HN 0.202 nan 8.360 nan 0.000 0.486 81 N N 0.739 119.378 118.700 -0.101 0.000 2.754 81 N HA -0.192 4.543 4.740 -0.007 0.000 0.248 81 N C -1.012 174.470 175.510 -0.046 0.000 1.093 81 N CA 0.241 53.253 53.050 -0.063 0.000 0.699 81 N CB -1.745 36.711 38.487 -0.052 0.000 1.016 81 N HN 0.160 nan 8.380 nan 0.000 0.552 82 I N 0.394 120.935 120.570 -0.048 0.000 2.371 82 I HA 0.085 4.251 4.170 -0.007 0.000 0.290 82 I C 0.740 176.849 176.117 -0.013 0.000 1.028 82 I CA -0.602 60.685 61.300 -0.021 0.000 1.345 82 I CB 0.696 38.693 38.000 -0.005 0.000 1.407 82 I HN 0.208 nan 8.210 nan 0.000 0.501 83 D N 8.008 128.404 120.400 -0.005 0.000 2.434 83 D HA 0.043 4.679 4.640 -0.007 0.000 0.252 83 D C 0.500 176.802 176.300 0.003 0.000 1.185 83 D CA 0.220 54.219 54.000 -0.002 0.000 0.886 83 D CB 0.872 41.674 40.800 0.003 0.000 1.148 83 D HN 0.546 nan 8.370 nan 0.000 0.483 84 I N 0.525 121.096 120.570 0.001 0.000 3.833 84 I HA 0.132 4.298 4.170 -0.007 0.000 0.328 84 I C 1.262 177.382 176.117 0.005 0.000 1.554 84 I CA -0.608 60.695 61.300 0.005 0.000 1.116 84 I CB 0.241 38.243 38.000 0.004 0.000 1.182 84 I HN 0.191 nan 8.210 nan 0.000 0.459 85 Q N 1.287 121.090 119.800 0.006 0.000 2.226 85 Q HA -0.074 4.262 4.340 -0.007 0.000 0.204 85 Q C 1.848 177.852 176.000 0.006 0.000 0.975 85 Q CA 1.830 57.637 55.803 0.006 0.000 0.866 85 Q CB 0.090 28.833 28.738 0.008 0.000 0.915 85 Q HN 0.582 nan 8.270 nan 0.000 0.440 86 S N 0.148 115.852 115.700 0.007 0.000 2.548 86 S HA 0.061 4.527 4.470 -0.007 0.000 0.215 86 S C 0.237 174.836 174.600 -0.002 0.000 0.976 86 S CA -0.342 57.859 58.200 0.002 0.000 0.908 86 S CB 0.166 63.368 63.200 0.004 0.000 0.781 86 S HN 0.195 nan 8.310 nan 0.000 0.519 87 L N 3.331 124.556 121.223 0.002 0.000 2.597 87 L HA 0.207 4.543 4.340 -0.007 0.000 0.271 87 L C 0.054 176.926 176.870 0.004 0.000 1.157 87 L CA 0.073 54.915 54.840 0.003 0.000 0.928 87 L CB -0.028 42.036 42.059 0.009 0.000 1.216 87 L HN -0.141 nan 8.230 nan 0.000 0.481 88 K N 4.406 124.807 120.400 0.001 0.000 2.339 88 K HA 0.223 4.539 4.320 -0.007 0.000 0.286 88 K C -0.670 175.937 176.600 0.011 0.000 1.050 88 K CA 0.265 56.554 56.287 0.004 0.000 0.956 88 K CB 0.455 32.955 32.500 -0.000 0.000 0.990 88 K HN 0.680 nan 8.250 nan 0.000 0.475 89 Q N 3.061 122.869 119.800 0.013 0.000 2.347 89 Q HA 0.195 4.531 4.340 -0.007 0.000 0.262 89 Q C -1.276 174.734 176.000 0.017 0.000 0.980 89 Q CA -0.756 55.057 55.803 0.017 0.000 0.867 89 Q CB 1.628 30.376 28.738 0.018 0.000 1.242 89 Q HN 0.553 nan 8.270 nan 0.000 0.453 90 D N 2.574 122.986 120.400 0.020 0.000 2.381 90 D HA 0.076 4.712 4.640 -0.007 0.000 0.235 90 D C 0.141 176.454 176.300 0.021 0.000 1.068 90 D CA -0.371 53.641 54.000 0.020 0.000 0.832 90 D CB 2.155 42.968 40.800 0.022 0.000 1.101 90 D HN 0.352 nan 8.370 nan 0.000 0.515 91 V N 3.650 123.574 119.914 0.018 0.000 2.970 91 V HA -0.124 3.992 4.120 -0.007 0.000 0.260 91 V C 1.715 177.820 176.094 0.017 0.000 1.100 91 V CA 2.258 64.569 62.300 0.017 0.000 1.122 91 V CB -0.237 31.594 31.823 0.015 0.000 0.721 91 V HN 0.634 nan 8.190 nan 0.000 0.483 92 S N 0.132 115.842 115.700 0.017 0.000 2.593 92 S HA 0.274 4.740 4.470 -0.007 0.000 0.217 92 S C 0.586 175.198 174.600 0.020 0.000 0.966 92 S CA 0.140 58.350 58.200 0.016 0.000 0.914 92 S CB -0.515 62.694 63.200 0.015 0.000 0.776 92 S HN 0.710 nan 8.310 nan 0.000 0.523 93 I N -2.468 118.117 120.570 0.025 0.000 2.934 93 I HA 0.645 4.811 4.170 -0.007 0.000 0.306 93 I C -1.751 174.386 176.117 0.033 0.000 1.110 93 I CA -1.100 60.219 61.300 0.032 0.000 1.019 93 I CB 1.953 39.978 38.000 0.042 0.000 1.227 93 I HN -0.239 nan 8.210 nan 0.000 0.434 94 D N 3.018 123.440 120.400 0.038 0.000 2.193 94 D HA 0.258 4.894 4.640 -0.007 0.000 0.244 94 D C -0.330 175.999 176.300 0.049 0.000 1.064 94 D CA -0.153 53.870 54.000 0.038 0.000 0.845 94 D CB 2.178 42.997 40.800 0.033 0.000 1.148 94 D HN 0.557 nan 8.370 nan 0.000 0.464 95 T N 1.507 116.088 114.554 0.046 0.000 2.928 95 T HA 0.050 4.396 4.350 -0.007 0.000 0.305 95 T C 0.628 175.360 174.700 0.052 0.000 1.035 95 T CA 0.033 62.163 62.100 0.050 0.000 1.145 95 T CB 0.388 69.286 68.868 0.050 0.000 0.963 95 T HN 0.149 nan 8.240 nan 0.000 0.545 96 S N 3.013 118.748 115.700 0.060 0.000 2.525 96 S HA 0.180 4.646 4.470 -0.007 0.000 0.285 96 S C 0.244 174.867 174.600 0.038 0.000 1.283 96 S CA -0.230 58.009 58.200 0.065 0.000 1.072 96 S CB -0.219 63.020 63.200 0.064 0.000 0.867 96 S HN 0.448 nan 8.310 nan 0.000 0.492 97 I N 3.998 124.591 120.570 0.038 0.000 2.418 97 I HA 0.285 4.451 4.170 -0.007 0.000 0.287 97 I C -0.545 175.592 176.117 0.032 0.000 1.008 97 I CA -0.715 60.596 61.300 0.018 0.000 1.104 97 I CB 1.540 39.546 38.000 0.009 0.000 1.264 97 I HN 0.407 nan 8.210 nan 0.000 0.438 98 N N 5.763 124.478 118.700 0.024 0.000 2.437 98 N HA 0.329 5.064 4.740 -0.007 0.000 0.259 98 N C -0.704 174.870 175.510 0.107 0.000 0.983 98 N CA -0.325 52.758 53.050 0.055 0.000 0.937 98 N CB 2.244 40.718 38.487 -0.022 0.000 1.122 98 N HN 0.179 nan 8.380 nan 0.000 0.499 99 V N 1.274 121.267 119.914 0.132 0.000 2.406 99 V HA 0.509 4.625 4.120 -0.007 0.000 0.272 99 V C 0.993 177.191 176.094 0.173 0.000 1.043 99 V CA -0.754 61.612 62.300 0.111 0.000 0.915 99 V CB 1.097 32.957 31.823 0.062 0.000 0.988 99 V HN 0.667 nan 8.190 nan 0.000 0.466 100 G N 5.115 113.997 108.800 0.137 0.000 2.322 100 G HA2 0.587 4.543 3.960 -0.007 0.000 0.309 100 G HA3 0.587 4.543 3.960 -0.007 0.000 0.309 100 G C -0.632 174.233 174.900 -0.059 0.000 1.121 100 G CA -0.609 44.518 45.100 0.044 0.000 0.886 100 G HN 0.654 nan 8.290 nan 0.000 0.447 101 L N 3.339 124.478 121.223 -0.141 0.000 2.287 101 L HA 0.295 4.631 4.340 -0.007 0.000 0.280 101 L C -0.373 176.414 176.870 -0.138 0.000 1.055 101 L CA -0.707 54.066 54.840 -0.112 0.000 0.863 101 L CB 1.093 43.098 42.059 -0.091 0.000 1.245 101 L HN 0.132 nan 8.230 nan 0.000 0.432 102 V N 1.317 121.175 119.914 -0.093 0.000 2.435 102 V HA 0.438 4.554 4.120 -0.007 0.000 0.290 102 V C 0.671 176.739 176.094 -0.043 0.000 1.030 102 V CA -0.641 61.613 62.300 -0.077 0.000 0.881 102 V CB 1.636 33.430 31.823 -0.048 0.000 0.983 102 V HN 0.779 nan 8.190 nan 0.000 0.445 103 T N 0.505 115.035 114.554 -0.040 0.000 2.862 103 T HA 0.355 4.701 4.350 -0.007 0.000 0.276 103 T C 0.946 175.644 174.700 -0.004 0.000 0.974 103 T CA -0.474 61.617 62.100 -0.016 0.000 0.966 103 T CB 1.235 70.092 68.868 -0.019 0.000 1.072 103 T HN 0.548 nan 8.240 nan 0.000 0.538 104 E N 0.952 121.157 120.200 0.008 0.000 2.147 104 E HA -0.177 4.169 4.350 -0.007 0.000 0.199 104 E C 1.763 178.366 176.600 0.006 0.000 1.005 104 E CA 1.779 58.185 56.400 0.010 0.000 0.810 104 E CB -0.265 29.443 29.700 0.013 0.000 0.736 104 E HN 0.847 nan 8.360 nan 0.000 0.460 105 D N -1.311 119.090 120.400 0.002 0.000 2.363 105 D HA -0.023 4.612 4.640 -0.007 0.000 0.226 105 D C 1.276 177.577 176.300 0.001 0.000 1.020 105 D CA 0.937 54.938 54.000 0.002 0.000 0.892 105 D CB 0.176 40.977 40.800 0.001 0.000 0.900 105 D HN 0.287 nan 8.370 nan 0.000 0.531 106 G N 0.792 109.590 108.800 -0.003 0.000 2.213 106 G HA2 -0.309 3.646 3.960 -0.007 0.000 0.236 106 G HA3 -0.309 3.646 3.960 -0.007 0.000 0.236 106 G C 0.092 174.981 174.900 -0.019 0.000 0.991 106 G CA 0.193 45.291 45.100 -0.003 0.000 0.629 106 G HN 0.567 nan 8.290 nan 0.000 0.517 107 E N 1.140 121.324 120.200 -0.026 0.000 2.415 107 E HA 0.431 4.777 4.350 -0.007 0.000 0.262 107 E C 0.764 177.307 176.600 -0.094 0.000 1.038 107 E CA 0.193 56.566 56.400 -0.045 0.000 0.921 107 E CB 0.239 29.918 29.700 -0.036 0.000 0.950 107 E HN 0.726 nan 8.360 nan 0.000 0.438 108 R N 0.814 121.220 120.500 -0.156 0.000 2.692 108 R HA 0.441 4.777 4.340 -0.007 0.000 0.269 108 R C -1.437 174.591 176.300 -0.453 0.000 1.030 108 R CA -0.800 55.121 56.100 -0.298 0.000 0.882 108 R CB 1.274 31.350 30.300 -0.374 0.000 1.250 108 R HN 0.556 nan 8.270 nan 0.000 0.465 109 T N -1.253 112.991 114.554 -0.518 0.000 2.907 109 T HA 0.751 5.097 4.350 -0.007 0.000 0.290 109 T C -0.745 173.557 174.700 -0.662 0.000 1.066 109 T CA -0.689 61.128 62.100 -0.471 0.000 1.012 109 T CB 1.330 70.098 68.868 -0.166 0.000 1.184 109 T HN 0.343 nan 8.240 nan 0.000 0.522 110 F N -0.462 119.503 119.950 0.025 0.000 2.593 110 F HA 0.714 5.237 4.527 -0.006 0.000 0.320 110 F C -0.502 175.318 175.800 0.034 0.000 1.060 110 F CA -1.241 56.776 58.000 0.028 0.000 0.940 110 F CB 2.310 41.329 39.000 0.032 0.000 1.268 110 F HN 0.398 nan 8.300 nan 0.000 0.475 111 V N 1.307 121.365 119.914 0.240 0.000 2.407 111 V HA 0.608 4.724 4.120 -0.007 0.000 0.291 111 V C -0.240 175.943 176.094 0.148 0.000 1.018 111 V CA -0.565 61.825 62.300 0.150 0.000 0.842 111 V CB 1.567 33.451 31.823 0.102 0.000 0.996 111 V HN 0.938 nan 8.190 nan 0.000 0.426 112 T N 0.840 115.472 114.554 0.131 0.000 2.910 112 T HA 0.520 4.866 4.350 -0.007 0.000 0.287 112 T C -0.498 174.263 174.700 0.101 0.000 1.050 112 T CA -0.864 61.309 62.100 0.121 0.000 1.011 112 T CB 1.994 70.951 68.868 0.147 0.000 1.195 112 T HN 0.415 nan 8.240 nan 0.000 0.540 113 N N -0.067 118.702 118.700 0.116 0.000 2.546 113 N HA 0.299 5.035 4.740 -0.007 0.000 0.238 113 N C 1.041 176.593 175.510 0.071 0.000 0.984 113 N CA -0.761 52.335 53.050 0.078 0.000 0.935 113 N CB 0.708 39.241 38.487 0.077 0.000 1.122 113 N HN 0.597 nan 8.380 nan 0.000 0.510 114 R N 1.881 122.340 120.500 -0.069 0.000 2.211 114 R HA -0.037 4.298 4.340 -0.007 0.000 0.240 114 R C 0.025 175.937 176.300 -0.646 0.000 1.144 114 R CA 0.989 56.863 56.100 -0.377 0.000 0.992 114 R CB 0.125 30.216 30.300 -0.349 0.000 0.869 114 R HN 0.546 nan 8.270 nan 0.000 0.462 115 N N -0.097 118.448 118.700 -0.259 0.000 2.234 115 N HA 0.060 4.796 4.740 -0.007 0.000 0.227 115 N C 0.308 175.838 175.510 0.033 0.000 1.151 115 N CA 0.094 53.047 53.050 -0.162 0.000 0.865 115 N CB 1.127 39.550 38.487 -0.106 0.000 1.066 115 N HN 0.119 nan 8.380 nan 0.000 0.515 116 G N 0.555 109.450 108.800 0.159 0.000 2.636 116 G HA2 0.087 4.043 3.960 -0.007 0.000 0.246 116 G HA3 0.087 4.043 3.960 -0.007 0.000 0.246 116 G C 1.119 176.164 174.900 0.242 0.000 1.216 116 G CA -0.034 45.188 45.100 0.202 0.000 0.854 116 G HN 0.180 nan 8.290 nan 0.000 0.572 117 S N 0.747 116.532 115.700 0.142 0.000 2.420 117 S HA -0.236 4.229 4.470 -0.007 0.000 0.237 117 S C 2.291 176.950 174.600 0.098 0.000 1.023 117 S CA 1.359 59.624 58.200 0.107 0.000 0.991 117 S CB -0.470 62.769 63.200 0.065 0.000 0.792 117 S HN 0.616 nan 8.310 nan 0.000 0.488 118 L N -0.506 120.763 121.223 0.076 0.000 2.079 118 L HA -0.051 4.285 4.340 -0.007 0.000 0.210 118 L C 2.065 178.870 176.870 -0.108 0.000 1.081 118 L CA 1.646 56.445 54.840 -0.068 0.000 0.752 118 L CB -0.373 41.572 42.059 -0.190 0.000 0.896 118 L HN 0.408 nan 8.230 nan 0.000 0.433 119 W N -0.118 121.185 121.300 0.004 0.000 2.905 119 W HA 0.019 4.674 4.660 -0.007 0.000 0.251 119 W C 2.099 178.623 176.519 0.008 0.000 1.305 119 W CA -0.032 57.318 57.345 0.009 0.000 1.465 119 W CB 0.031 29.496 29.460 0.008 0.000 1.122 119 W HN -0.018 nan 8.180 nan 0.000 0.659 120 K N 0.057 120.577 120.400 0.200 0.000 2.356 120 K HA 0.104 4.420 4.320 -0.007 0.000 0.195 120 K C 0.561 177.201 176.600 0.067 0.000 1.037 120 K CA -0.120 56.239 56.287 0.121 0.000 1.014 120 K CB -0.632 31.926 32.500 0.097 0.000 0.815 120 K HN 0.075 nan 8.250 nan 0.000 0.507 121 L N 3.745 124.993 121.223 0.042 0.000 2.540 121 L HA -0.044 4.291 4.340 -0.007 0.000 0.276 121 L C 0.156 177.030 176.870 0.007 0.000 1.212 121 L CA 0.640 55.486 54.840 0.010 0.000 0.893 121 L CB 0.037 42.087 42.059 -0.016 0.000 1.138 121 L HN 0.344 nan 8.230 nan 0.000 0.491 122 N N 3.603 122.302 118.700 -0.003 0.000 3.204 122 N HA 0.115 4.851 4.740 -0.007 0.000 0.285 122 N C 0.701 176.197 175.510 -0.023 0.000 1.536 122 N CA -0.713 52.334 53.050 -0.005 0.000 0.832 122 N CB 0.666 39.159 38.487 0.011 0.000 1.645 122 N HN 0.598 nan 8.380 nan 0.000 0.586 123 I N 0.439 121.000 120.570 -0.016 0.000 2.567 123 I HA -0.229 3.937 4.170 -0.007 0.000 0.257 123 I C 0.676 176.778 176.117 -0.026 0.000 1.184 123 I CA 1.347 62.637 61.300 -0.017 0.000 1.451 123 I CB -0.154 37.868 38.000 0.038 0.000 1.089 123 I HN 0.391 nan 8.210 nan 0.000 0.441 124 D N 0.909 121.302 120.400 -0.012 0.000 2.263 124 D HA -0.156 4.480 4.640 -0.007 0.000 0.208 124 D C 1.303 177.578 176.300 -0.042 0.000 0.971 124 D CA 1.002 54.995 54.000 -0.012 0.000 0.867 124 D CB -0.258 40.541 40.800 -0.001 0.000 0.929 124 D HN 0.445 nan 8.370 nan 0.000 0.492 125 D N 0.118 120.485 120.400 -0.055 0.000 2.340 125 D HA 0.007 4.643 4.640 -0.007 0.000 0.220 125 D C 0.111 176.342 176.300 -0.113 0.000 1.039 125 D CA 0.123 54.085 54.000 -0.063 0.000 0.866 125 D CB 0.960 41.736 40.800 -0.040 0.000 0.913 125 D HN 0.037 nan 8.370 nan 0.000 0.523 126 V N 1.837 121.627 119.914 -0.207 0.000 2.364 126 V HA 0.061 4.177 4.120 -0.007 0.000 0.272 126 V C 0.189 175.996 176.094 -0.479 0.000 1.036 126 V CA -0.771 61.296 62.300 -0.388 0.000 0.880 126 V CB 1.834 33.245 31.823 -0.687 0.000 0.991 126 V HN -0.105 nan 8.190 nan 0.000 0.460 127 D N 4.187 124.408 120.400 -0.299 0.000 2.494 127 D HA 0.211 4.847 4.640 -0.007 0.000 0.217 127 D C 0.773 176.897 176.300 -0.293 0.000 1.153 127 D CA -0.295 53.584 54.000 -0.201 0.000 0.954 127 D CB 0.429 41.196 40.800 -0.055 0.000 1.034 127 D HN 0.385 nan 8.370 nan 0.000 0.518 128 F N 1.974 121.712 119.950 -0.354 0.000 2.250 128 F HA -0.107 4.417 4.527 -0.007 0.000 0.301 128 F C 2.480 178.088 175.800 -0.319 0.000 1.077 128 F CA 0.872 58.467 58.000 -0.674 0.000 1.348 128 F CB -0.400 38.268 39.000 -0.555 0.000 1.040 128 F HN 0.482 nan 8.300 nan 0.000 0.509 129 A N -0.108 122.728 122.820 0.027 0.000 2.067 129 A HA -0.111 4.205 4.320 -0.007 0.000 0.219 129 A C 2.206 179.851 177.584 0.101 0.000 1.158 129 A CA 0.949 53.021 52.037 0.058 0.000 0.661 129 A CB -0.476 18.548 19.000 0.040 0.000 0.801 129 A HN 0.331 nan 8.150 nan 0.000 0.452 130 R N -1.802 118.779 120.500 0.135 0.000 2.297 130 R HA 0.118 4.453 4.340 -0.007 0.000 0.197 130 R C 1.048 177.524 176.300 0.294 0.000 0.943 130 R CA 0.102 56.307 56.100 0.175 0.000 1.038 130 R CB -0.201 30.181 30.300 0.137 0.000 0.957 130 R HN 0.445 nan 8.270 nan 0.000 0.484 131 F N 1.593 121.582 119.950 0.064 0.000 2.202 131 F HA -0.209 4.314 4.527 -0.007 0.000 0.301 131 F C 2.609 178.446 175.800 0.063 0.000 1.082 131 F CA 1.538 59.584 58.000 0.077 0.000 1.313 131 F CB -0.750 38.335 39.000 0.142 0.000 1.024 131 F HN 0.036 nan 8.300 nan 0.000 0.495 132 S N -0.672 115.175 115.700 0.245 0.000 2.474 132 S HA -0.189 4.277 4.470 -0.007 0.000 0.235 132 S C 1.506 176.162 174.600 0.093 0.000 0.997 132 S CA 0.842 59.127 58.200 0.142 0.000 0.949 132 S CB -0.619 62.647 63.200 0.110 0.000 0.766 132 S HN 0.575 nan 8.310 nan 0.000 0.517 133 Q N 0.616 120.471 119.800 0.092 0.000 2.392 133 Q HA 0.464 4.800 4.340 -0.007 0.000 0.203 133 Q C 0.666 176.686 176.000 0.033 0.000 0.917 133 Q CA 0.468 56.305 55.803 0.056 0.000 0.939 133 Q CB 0.223 28.995 28.738 0.056 0.000 1.063 133 Q HN 0.710 nan 8.270 nan 0.000 0.516 134 A N 0.552 123.384 122.820 0.021 0.000 2.350 134 A HA 0.436 4.752 4.320 -0.007 0.000 0.318 134 A C 0.036 177.603 177.584 -0.028 0.000 1.132 134 A CA -0.640 51.387 52.037 -0.018 0.000 0.811 134 A CB 1.229 20.194 19.000 -0.059 0.000 1.313 134 A HN 0.044 nan 8.150 nan 0.000 0.454 135 K N -0.392 119.985 120.400 -0.039 0.000 2.348 135 K HA 0.365 4.681 4.320 -0.007 0.000 0.194 135 K C -0.317 176.252 176.600 -0.052 0.000 1.052 135 K CA 0.404 56.669 56.287 -0.037 0.000 1.004 135 K CB 0.487 32.965 32.500 -0.037 0.000 0.873 135 K HN 0.529 nan 8.250 nan 0.000 0.523 136 L N 1.047 122.224 121.223 -0.075 0.000 2.472 136 L HA 0.452 4.788 4.340 -0.007 0.000 0.260 136 L C -2.051 174.754 176.870 -0.108 0.000 0.963 136 L CA -1.173 53.623 54.840 -0.074 0.000 0.829 136 L CB 1.965 43.987 42.059 -0.063 0.000 1.348 136 L HN -0.111 nan 8.230 nan 0.000 0.408 137 L N 3.132 124.291 121.223 -0.106 0.000 2.322 137 L HA 0.646 4.981 4.340 -0.007 0.000 0.281 137 L C -0.783 176.069 176.870 -0.030 0.000 1.014 137 L CA 0.283 55.049 54.840 -0.123 0.000 0.815 137 L CB 1.952 43.906 42.059 -0.175 0.000 1.247 137 L HN 0.566 nan 8.230 nan 0.000 0.421 138 S N 5.055 120.748 115.700 -0.011 0.000 2.669 138 S HA 0.478 4.944 4.470 -0.007 0.000 0.315 138 S C -0.900 173.733 174.600 0.056 0.000 1.106 138 S CA -0.575 57.643 58.200 0.029 0.000 1.107 138 S CB 0.522 63.724 63.200 0.003 0.000 0.990 138 S HN 0.602 nan 8.310 nan 0.000 0.471 139 L N 5.883 127.175 121.223 0.116 0.000 2.334 139 L HA 0.546 4.882 4.340 -0.007 0.000 0.286 139 L C 0.509 177.423 176.870 0.074 0.000 1.108 139 L CA 0.051 54.969 54.840 0.130 0.000 0.875 139 L CB 0.278 42.502 42.059 0.276 0.000 1.246 139 L HN 0.754 nan 8.230 nan 0.000 0.439 140 A N 3.808 126.648 122.820 0.033 0.000 2.906 140 A HA 0.510 4.826 4.320 -0.007 0.000 0.289 140 A C 0.438 178.023 177.584 0.003 0.000 1.675 140 A CA 0.218 52.263 52.037 0.014 0.000 1.372 140 A CB -0.787 18.211 19.000 -0.003 0.000 1.091 140 A HN 0.850 nan 8.150 nan 0.000 0.579 141 S N 0.527 116.236 115.700 0.015 0.000 3.722 141 S HA -0.104 4.361 4.470 -0.007 0.000 0.776 141 S C -0.092 174.495 174.600 -0.022 0.000 0.455 141 S CA -0.211 57.994 58.200 0.007 0.000 1.445 141 S CB -1.639 61.560 63.200 -0.002 0.000 0.854 141 S HN 0.732 nan 8.310 nan 0.000 1.094 142 I N 3.557 124.087 120.570 -0.066 0.000 2.648 142 I HA 0.158 4.324 4.170 -0.007 0.000 0.284 142 I C 1.247 177.250 176.117 -0.191 0.000 1.153 142 I CA 0.456 61.607 61.300 -0.248 0.000 1.426 142 I CB -0.012 37.737 38.000 -0.417 0.000 1.381 142 I HN 0.795 nan 8.210 nan 0.000 0.571 143 F N 2.634 122.575 119.950 -0.015 0.000 2.409 143 F HA -0.324 4.199 4.527 -0.007 0.000 0.528 143 F C 1.534 177.272 175.800 -0.103 0.000 0.522 143 F CA 1.031 59.008 58.000 -0.039 0.000 1.406 143 F CB -1.727 37.264 39.000 -0.017 0.000 2.113 143 F HN 0.569 nan 8.300 nan 0.000 0.260 144 N N 0.339 119.063 118.700 0.039 0.000 2.104 144 N HA -0.052 4.684 4.740 -0.007 0.000 0.190 144 N C 0.205 175.589 175.510 -0.211 0.000 1.024 144 N CA 1.832 54.822 53.050 -0.100 0.000 0.853 144 N CB 0.029 38.460 38.487 -0.094 0.000 1.008 144 N HN 0.276 nan 8.380 nan 0.000 0.424 145 S N 0.600 116.220 115.700 -0.132 0.000 2.532 145 S HA 0.317 4.782 4.470 -0.007 0.000 0.318 145 S C -2.005 172.570 174.600 -0.041 0.000 1.083 145 S CA -1.175 56.947 58.200 -0.131 0.000 1.131 145 S CB 1.883 65.032 63.200 -0.085 0.000 0.973 145 S HN 0.160 nan 8.310 nan 0.000 0.468 146 P HA -0.131 nan 4.420 nan 0.000 0.217 146 P C 1.007 178.357 177.300 0.083 0.000 1.148 146 P CA 1.087 64.240 63.100 0.089 0.000 0.834 146 P CB 0.058 31.866 31.700 0.180 0.000 0.783 147 L N -1.995 119.269 121.223 0.069 0.000 2.376 147 L HA -0.062 4.274 4.340 -0.007 0.000 0.219 147 L C 1.222 178.102 176.870 0.018 0.000 1.133 147 L CA 0.392 55.262 54.840 0.051 0.000 0.816 147 L CB -0.632 41.458 42.059 0.052 0.000 0.933 147 L HN -0.011 nan 8.230 nan 0.000 0.449 148 L N 1.907 123.128 121.223 -0.003 0.000 2.480 148 L HA 0.069 4.405 4.340 -0.007 0.000 0.243 148 L C 0.117 176.962 176.870 -0.043 0.000 1.315 148 L CA -0.741 54.073 54.840 -0.042 0.000 1.231 148 L CB -0.683 41.333 42.059 -0.072 0.000 1.444 148 L HN 0.218 nan 8.230 nan 0.000 0.409 149 D N -0.267 120.124 120.400 -0.014 0.000 2.393 149 D HA 0.075 4.711 4.640 -0.007 0.000 0.246 149 D C 1.514 177.794 176.300 -0.033 0.000 1.275 149 D CA -0.076 53.928 54.000 0.005 0.000 0.979 149 D CB 0.611 41.430 40.800 0.032 0.000 1.101 149 D HN 0.129 nan 8.370 nan 0.000 0.505 150 G N -0.788 108.012 108.800 -0.001 0.000 2.469 150 G HA2 -0.391 3.565 3.960 -0.007 0.000 0.219 150 G HA3 -0.391 3.565 3.960 -0.007 0.000 0.219 150 G C 1.352 176.236 174.900 -0.028 0.000 1.150 150 G CA 1.201 46.296 45.100 -0.009 0.000 0.763 150 G HN 0.578 nan 8.290 nan 0.000 0.561 151 K N 0.429 120.821 120.400 -0.014 0.000 2.097 151 K HA 0.105 4.421 4.320 -0.007 0.000 0.205 151 K C 2.824 179.390 176.600 -0.057 0.000 1.050 151 K CA 1.147 57.421 56.287 -0.022 0.000 0.938 151 K CB -0.271 32.226 32.500 -0.005 0.000 0.718 151 K HN 0.227 nan 8.250 nan 0.000 0.442 152 A N 1.193 123.976 122.820 -0.062 0.000 1.898 152 A HA -0.103 4.213 4.320 -0.007 0.000 0.216 152 A C 2.077 179.565 177.584 -0.159 0.000 1.181 152 A CA 1.163 53.155 52.037 -0.074 0.000 0.620 152 A CB -0.584 18.383 19.000 -0.054 0.000 0.819 152 A HN 0.293 nan 8.150 nan 0.000 0.442 153 L N -0.735 120.339 121.223 -0.249 0.000 2.046 153 L HA -0.174 4.162 4.340 -0.007 0.000 0.208 153 L C 2.788 179.305 176.870 -0.589 0.000 1.077 153 L CA 1.784 56.300 54.840 -0.541 0.000 0.747 153 L CB -1.018 40.739 42.059 -0.503 0.000 0.896 153 L HN 0.335 nan 8.230 nan 0.000 0.432 154 T N -1.011 113.373 114.554 -0.282 0.000 2.720 154 T HA -0.232 4.114 4.350 -0.007 0.000 0.268 154 T C 1.782 176.309 174.700 -0.288 0.000 1.037 154 T CA 1.672 63.634 62.100 -0.231 0.000 1.144 154 T CB -0.136 68.697 68.868 -0.059 0.000 0.864 154 T HN 0.249 nan 8.240 nan 0.000 0.444 155 E N 1.059 121.147 120.200 -0.186 0.000 2.077 155 E HA -0.050 4.296 4.350 -0.007 0.000 0.193 155 E C 1.997 178.547 176.600 -0.084 0.000 0.989 155 E CA 1.068 57.376 56.400 -0.153 0.000 0.800 155 E CB -0.545 29.092 29.700 -0.105 0.000 0.746 155 E HN 0.535 nan 8.360 nan 0.000 0.452 156 I N -0.172 120.404 120.570 0.010 0.000 2.179 156 I HA -0.245 3.921 4.170 -0.007 0.000 0.242 156 I C 1.794 178.111 176.117 0.334 0.000 1.088 156 I CA 0.928 62.399 61.300 0.285 0.000 1.357 156 I CB -0.327 37.692 38.000 0.031 0.000 1.051 156 I HN 0.104 nan 8.210 nan 0.000 0.409 157 F N 0.834 120.780 119.950 -0.007 0.000 2.234 157 F HA -0.143 4.379 4.527 -0.007 0.000 0.299 157 F C 2.751 178.408 175.800 -0.238 0.000 1.087 157 F CA 1.085 59.017 58.000 -0.115 0.000 1.340 157 F CB -1.856 37.001 39.000 -0.238 0.000 1.031 157 F HN 0.027 nan 8.300 nan 0.000 0.500 158 T N -0.343 114.057 114.554 -0.255 0.000 2.746 158 T HA -0.207 4.139 4.350 -0.007 0.000 0.267 158 T C 1.988 176.704 174.700 0.026 0.000 1.039 158 T CA 1.450 63.431 62.100 -0.197 0.000 1.142 158 T CB -0.238 68.510 68.868 -0.200 0.000 0.866 158 T HN 0.330 nan 8.240 nan 0.000 0.444 159 Q N 0.259 120.090 119.800 0.051 0.000 2.123 159 Q HA 0.037 4.373 4.340 -0.007 0.000 0.199 159 Q C 2.777 178.989 176.000 0.353 0.000 0.966 159 Q CA 1.227 57.099 55.803 0.115 0.000 0.845 159 Q CB -0.269 28.419 28.738 -0.084 0.000 0.907 159 Q HN 0.547 nan 8.270 nan 0.000 0.439 160 A N 1.794 124.903 122.820 0.482 0.000 1.877 160 A HA -0.227 4.089 4.320 -0.007 0.000 0.216 160 A C 2.043 179.747 177.584 0.200 0.000 1.186 160 A CA 1.677 53.920 52.037 0.344 0.000 0.620 160 A CB -0.455 18.688 19.000 0.237 0.000 0.822 160 A HN 0.198 nan 8.150 nan 0.000 0.443 161 K N -0.336 120.183 120.400 0.199 0.000 2.147 161 K HA -0.071 4.245 4.320 -0.007 0.000 0.205 161 K C 2.079 178.763 176.600 0.141 0.000 1.049 161 K CA 1.105 57.497 56.287 0.174 0.000 0.936 161 K CB -0.303 32.367 32.500 0.283 0.000 0.722 161 K HN 0.376 nan 8.250 nan 0.000 0.446 162 A N 1.349 124.256 122.820 0.143 0.000 1.972 162 A HA -0.123 4.193 4.320 -0.007 0.000 0.219 162 A C 1.650 179.293 177.584 0.098 0.000 1.169 162 A CA 1.180 53.281 52.037 0.106 0.000 0.635 162 A CB -0.266 18.784 19.000 0.084 0.000 0.810 162 A HN 0.316 nan 8.150 nan 0.000 0.446 163 R N -0.441 120.134 120.500 0.125 0.000 2.480 163 R HA 0.135 4.471 4.340 -0.007 0.000 0.277 163 R C -0.395 175.951 176.300 0.078 0.000 1.008 163 R CA -0.182 55.984 56.100 0.109 0.000 1.090 163 R CB 0.044 30.437 30.300 0.156 0.000 1.234 163 R HN 0.497 nan 8.270 nan 0.000 0.549 167 I N 4.733 125.301 120.570 -0.004 0.000 2.362 167 I HA 0.462 4.628 4.170 -0.007 0.000 0.289 167 I C -0.597 175.498 176.117 -0.036 0.000 0.994 167 I CA -0.408 60.836 61.300 -0.094 0.000 1.158 167 I CB 1.448 39.268 38.000 -0.301 0.000 1.315 167 I HN 0.456 nan 8.210 nan 0.000 0.451 168 C N 5.221 124.538 119.300 0.029 0.000 2.493 168 C HA 0.959 5.415 4.460 -0.007 0.000 0.326 168 C C 0.199 175.255 174.990 0.109 0.000 1.200 168 C CA -0.380 58.727 59.018 0.149 0.000 1.739 168 C CB 1.219 29.122 27.740 0.272 0.000 2.300 168 C HN 0.864 nan 8.230 nan 0.000 0.500 169 A N 2.108 125.022 122.820 0.156 0.000 2.566 169 A HA 0.776 5.092 4.320 -0.007 0.000 0.297 169 A C -1.428 176.257 177.584 0.170 0.000 1.059 169 A CA -0.544 51.572 52.037 0.132 0.000 0.691 169 A CB 1.261 20.311 19.000 0.082 0.000 1.282 169 A HN 0.880 nan 8.150 nan 0.000 0.401 173 K N 3.016 123.437 120.400 0.034 0.000 2.339 173 K HA 0.428 4.744 4.320 -0.007 0.000 0.286 173 K C -2.269 174.244 176.600 -0.146 0.000 1.050 173 K CA -1.460 54.796 56.287 -0.052 0.000 0.956 173 K CB 0.643 33.119 32.500 -0.040 0.000 0.990 173 K HN 0.411 nan 8.250 nan 0.000 0.475 174 P HA -0.081 nan 4.420 nan 0.000 0.264 174 P C -0.596 176.590 177.300 -0.189 0.000 1.179 174 P CA 0.373 63.159 63.100 -0.523 0.000 0.763 174 P CB 0.669 31.863 31.700 -0.843 0.000 0.806 175 R N 1.898 122.348 120.500 -0.083 0.000 2.189 175 R HA 0.196 4.532 4.340 -0.007 0.000 0.203 175 R C 1.017 177.373 176.300 0.093 0.000 1.012 175 R CA 0.683 56.800 56.100 0.028 0.000 1.015 175 R CB -0.004 30.307 30.300 0.018 0.000 0.938 175 R HN 0.445 nan 8.270 nan 0.000 0.472 176 L N 1.703 122.962 121.223 0.060 0.000 3.168 176 L HA 0.287 4.623 4.340 -0.007 0.000 0.277 176 L C -0.659 176.221 176.870 0.017 0.000 1.308 176 L CA -0.391 54.492 54.840 0.073 0.000 0.976 176 L CB 0.429 42.563 42.059 0.125 0.000 1.383 176 L HN 0.189 nan 8.230 nan 0.000 0.572 177 N N -0.145 118.535 118.700 -0.034 0.000 2.741 177 N HA -0.179 4.557 4.740 -0.007 0.000 0.250 177 N C 0.082 175.555 175.510 -0.062 0.000 1.115 177 N CA 0.814 53.833 53.050 -0.052 0.000 0.724 177 N CB -0.957 37.520 38.487 -0.017 0.000 1.090 177 N HN 0.528 nan 8.380 nan 0.000 0.558 178 E N 0.650 120.790 120.200 -0.101 0.000 2.390 178 E HA 0.372 4.718 4.350 -0.007 0.000 0.261 178 E C 1.101 177.643 176.600 -0.097 0.000 1.076 178 E CA 0.114 56.495 56.400 -0.032 0.000 0.905 178 E CB 0.619 30.386 29.700 0.111 0.000 0.984 178 E HN 0.377 nan 8.360 nan 0.000 0.427 179 T N -0.934 113.653 114.554 0.055 0.000 2.910 179 T HA 0.271 4.617 4.350 -0.007 0.000 0.287 179 T C 0.639 175.463 174.700 0.207 0.000 1.050 179 T CA -0.919 61.219 62.100 0.063 0.000 1.011 179 T CB 0.766 69.658 68.868 0.041 0.000 1.195 179 T HN 0.317 nan 8.240 nan 0.000 0.540 180 L N 0.797 122.122 121.223 0.170 0.000 2.083 180 L HA 0.046 4.382 4.340 -0.007 0.000 0.209 180 L C 2.068 179.034 176.870 0.160 0.000 1.083 180 L CA 2.290 57.257 54.840 0.211 0.000 0.752 180 L CB -1.142 40.976 42.059 0.097 0.000 0.899 180 L HN 0.952 nan 8.230 nan 0.000 0.433 181 D N -0.851 119.612 120.400 0.105 0.000 2.178 181 D HA -0.214 4.421 4.640 -0.007 0.000 0.201 181 D C 1.624 177.984 176.300 0.100 0.000 0.980 181 D CA 1.296 55.346 54.000 0.083 0.000 0.842 181 D CB -0.037 40.795 40.800 0.054 0.000 0.948 181 D HN 0.434 nan 8.370 nan 0.000 0.472 182 D N -0.340 120.137 120.400 0.128 0.000 2.219 182 D HA -0.079 4.557 4.640 -0.007 0.000 0.205 182 D C 1.807 178.183 176.300 0.126 0.000 0.970 182 D CA 0.830 54.908 54.000 0.130 0.000 0.851 182 D CB -0.048 40.851 40.800 0.165 0.000 0.943 182 D HN 0.599 nan 8.370 nan 0.000 0.488 183 I N -2.854 117.804 120.570 0.147 0.000 4.025 183 I HA 0.213 4.378 4.170 -0.007 0.000 0.336 183 I C 1.914 178.111 176.117 0.133 0.000 1.390 183 I CA -0.439 60.924 61.300 0.106 0.000 1.099 183 I CB -0.007 38.010 38.000 0.028 0.000 1.049 183 I HN -0.194 nan 8.210 nan 0.000 0.394 184 c N 1.916 120.595 118.600 0.131 0.000 2.401 184 c HA -0.216 4.350 4.570 -0.007 0.000 0.276 184 c C 2.780 176.948 174.090 0.129 0.000 1.233 184 c CA 2.333 58.736 56.329 0.124 0.000 1.753 184 c CB -0.725 41.839 42.510 0.091 0.000 2.029 184 c HN 0.790 nan 8.230 nan 0.000 0.478 185 E N 0.100 120.380 120.200 0.132 0.000 2.077 185 E HA -0.139 4.207 4.350 -0.007 0.000 0.193 185 E C 2.165 178.941 176.600 0.293 0.000 0.989 185 E CA 1.341 57.842 56.400 0.168 0.000 0.800 185 E CB -0.244 29.548 29.700 0.153 0.000 0.746 185 E HN 0.654 nan 8.360 nan 0.000 0.452 186 A N 1.164 124.147 122.820 0.272 0.000 1.902 186 A HA -0.129 4.187 4.320 -0.007 0.000 0.217 186 A C 2.218 180.102 177.584 0.500 0.000 1.181 186 A CA 1.080 53.355 52.037 0.397 0.000 0.623 186 A CB -0.674 18.446 19.000 0.200 0.000 0.818 186 A HN 0.351 nan 8.150 nan 0.000 0.443 187 L N 0.747 122.143 121.223 0.289 0.000 2.191 187 L HA -0.179 4.157 4.340 -0.007 0.000 0.212 187 L C 2.800 179.734 176.870 0.107 0.000 1.103 187 L CA 1.430 56.380 54.840 0.184 0.000 0.769 187 L CB -0.484 41.669 42.059 0.157 0.000 0.908 187 L HN 0.637 nan 8.230 nan 0.000 0.438 188 S N -1.387 114.372 115.700 0.100 0.000 2.500 188 S HA -0.172 4.294 4.470 -0.007 0.000 0.239 188 S C 1.505 175.989 174.600 -0.195 0.000 0.989 188 S CA 0.733 58.889 58.200 -0.074 0.000 0.951 188 S CB -0.468 62.639 63.200 -0.154 0.000 0.759 188 S HN 0.486 nan 8.310 nan 0.000 0.523 189 Y N 0.913 121.199 120.300 -0.022 0.000 2.478 189 Y HA 0.406 4.952 4.550 -0.007 0.000 0.261 189 Y C 0.820 176.559 175.900 -0.269 0.000 1.127 189 Y CA -0.496 57.551 58.100 -0.089 0.000 1.288 189 Y CB 0.268 38.739 38.460 0.019 0.000 1.084 189 Y HN 0.082 nan 8.280 nan 0.000 0.530 190 V N 2.159 121.967 119.914 -0.177 0.000 2.508 190 V HA -0.059 4.057 4.120 -0.007 0.000 0.281 190 V C 0.499 176.442 176.094 -0.252 0.000 1.041 190 V CA 0.108 62.228 62.300 -0.299 0.000 1.016 190 V CB 0.991 32.655 31.823 -0.264 0.000 0.984 190 V HN 0.331 nan 8.190 nan 0.000 0.478 191 D N 2.652 122.893 120.400 -0.264 0.000 2.216 191 D HA 0.033 4.669 4.640 -0.007 0.000 0.208 191 D C -0.255 175.606 176.300 -0.732 0.000 0.960 191 D CA 1.444 55.194 54.000 -0.417 0.000 0.861 191 D CB 0.360 40.989 40.800 -0.286 0.000 0.985 191 D HN 0.591 nan 8.370 nan 0.000 0.493 192 Y N 0.288 120.462 120.300 -0.211 0.000 2.329 192 Y HA 0.383 4.929 4.550 -0.007 0.000 0.328 192 Y C -0.617 174.984 175.900 -0.499 0.000 0.992 192 Y CA -0.928 56.937 58.100 -0.391 0.000 1.151 192 Y CB 1.772 40.019 38.460 -0.355 0.000 1.150 192 Y HN -0.233 nan 8.280 nan 0.000 0.450 193 L N 4.302 125.237 121.223 -0.480 0.000 2.296 193 L HA 0.603 4.939 4.340 -0.007 0.000 0.286 193 L C -1.510 175.003 176.870 -0.595 0.000 1.023 193 L CA -0.414 54.172 54.840 -0.423 0.000 0.812 193 L CB 0.372 42.189 42.059 -0.403 0.000 1.223 193 L HN 0.471 nan 8.230 nan 0.000 0.421 194 F N 6.386 126.261 119.950 -0.124 0.000 2.366 194 F HA 0.412 4.935 4.527 -0.007 0.000 0.328 194 F C -1.908 173.845 175.800 -0.078 0.000 1.180 194 F CA -1.777 56.181 58.000 -0.070 0.000 1.232 194 F CB 0.118 39.117 39.000 -0.003 0.000 1.513 194 F HN 0.371 nan 8.300 nan 0.000 0.540 195 P HA 0.008 nan 4.420 nan 0.000 0.278 195 P C -0.439 176.911 177.300 0.084 0.000 1.238 195 P CA -0.323 62.764 63.100 -0.023 0.000 0.794 195 P CB 1.119 32.725 31.700 -0.157 0.000 0.955 196 N N 2.334 121.090 118.700 0.093 0.000 2.430 196 N HA -0.011 4.725 4.740 -0.007 0.000 0.265 196 N C 0.847 176.434 175.510 0.127 0.000 1.100 196 N CA -0.275 52.838 53.050 0.105 0.000 0.961 196 N CB 0.190 38.726 38.487 0.081 0.000 1.075 196 N HN 0.260 nan 8.380 nan 0.000 0.478 197 F N 5.048 125.020 119.950 0.036 0.000 2.063 197 F HA -0.284 4.239 4.527 -0.007 0.000 0.298 197 F C 2.105 177.930 175.800 0.042 0.000 1.109 197 F CA 2.357 60.380 58.000 0.039 0.000 1.212 197 F CB -0.472 38.531 39.000 0.005 0.000 0.973 197 F HN 0.671 nan 8.300 nan 0.000 0.480 198 A N -0.016 122.763 122.820 -0.070 0.000 1.865 198 A HA -0.226 4.090 4.320 -0.007 0.000 0.217 198 A C 2.134 179.623 177.584 -0.158 0.000 1.191 198 A CA 1.956 53.900 52.037 -0.156 0.000 0.623 198 A CB -1.015 18.000 19.000 0.025 0.000 0.826 198 A HN 0.603 nan 8.150 nan 0.000 0.444 199 E N -0.320 119.847 120.200 -0.054 0.000 2.110 199 E HA -0.095 4.251 4.350 -0.007 0.000 0.193 199 E C 2.271 178.863 176.600 -0.013 0.000 0.988 199 E CA 0.904 57.292 56.400 -0.019 0.000 0.804 199 E CB -0.294 29.427 29.700 0.035 0.000 0.745 199 E HN 0.620 nan 8.360 nan 0.000 0.458 200 A N 1.716 124.537 122.820 0.002 0.000 1.969 200 A HA -0.205 4.111 4.320 -0.007 0.000 0.218 200 A C 2.057 179.589 177.584 -0.087 0.000 1.169 200 A CA 1.418 53.512 52.037 0.096 0.000 0.635 200 A CB -0.328 18.813 19.000 0.236 0.000 0.810 200 A HN 0.059 nan 8.150 nan 0.000 0.445 201 K N -0.732 119.493 120.400 -0.291 0.000 2.057 201 K HA -0.122 4.194 4.320 -0.007 0.000 0.207 201 K C 1.599 178.088 176.600 -0.184 0.000 1.049 201 K CA 1.429 57.512 56.287 -0.340 0.000 0.931 201 K CB -0.233 31.936 32.500 -0.551 0.000 0.714 201 K HN 0.336 nan 8.250 nan 0.000 0.440 202 L N 0.684 121.823 121.223 -0.140 0.000 2.156 202 L HA -0.086 4.250 4.340 -0.007 0.000 0.208 202 L C 2.099 178.926 176.870 -0.073 0.000 1.095 202 L CA 0.792 55.577 54.840 -0.091 0.000 0.770 202 L CB -0.425 41.590 42.059 -0.072 0.000 0.914 202 L HN 0.209 nan 8.230 nan 0.000 0.439 203 L N -1.013 120.178 121.223 -0.052 0.000 2.131 203 L HA -0.104 4.231 4.340 -0.007 0.000 0.206 203 L C 2.467 179.293 176.870 -0.072 0.000 1.087 203 L CA 2.092 56.915 54.840 -0.028 0.000 0.767 203 L CB -0.604 41.503 42.059 0.080 0.000 0.917 203 L HN 0.468 nan 8.230 nan 0.000 0.441 204 T N -4.684 109.795 114.554 -0.125 0.000 3.044 204 T HA 0.260 4.606 4.350 -0.007 0.000 0.255 204 T C 1.567 176.190 174.700 -0.128 0.000 1.073 204 T CA 0.434 62.424 62.100 -0.183 0.000 1.125 204 T CB -0.133 68.568 68.868 -0.277 0.000 0.908 204 T HN 0.528 nan 8.240 nan 0.000 0.480 205 G N 1.604 110.338 108.800 -0.109 0.000 2.162 205 G HA2 -0.211 3.744 3.960 -0.007 0.000 0.260 205 G HA3 -0.211 3.744 3.960 -0.007 0.000 0.260 205 G C 0.050 174.900 174.900 -0.082 0.000 0.976 205 G CA 0.185 45.234 45.100 -0.085 0.000 0.655 205 G HN 0.602 nan 8.290 nan 0.000 0.533 206 K N -0.027 120.313 120.400 -0.100 0.000 2.090 206 K HA 0.555 4.870 4.320 -0.007 0.000 0.249 206 K C 0.996 177.555 176.600 -0.068 0.000 0.995 206 K CA -0.633 55.607 56.287 -0.077 0.000 0.914 206 K CB 1.108 33.559 32.500 -0.082 0.000 1.057 206 K HN 0.120 nan 8.250 nan 0.000 0.462 207 E N 0.299 120.482 120.200 -0.029 0.000 2.206 207 E HA -0.008 4.338 4.350 -0.007 0.000 0.195 207 E C 0.559 177.200 176.600 0.069 0.000 0.935 207 E CA 0.640 57.046 56.400 0.009 0.000 0.875 207 E CB 0.141 29.847 29.700 0.011 0.000 0.841 207 E HN 0.771 nan 8.360 nan 0.000 0.477 208 T N -1.516 113.057 114.554 0.032 0.000 2.918 208 T HA 0.375 4.721 4.350 -0.007 0.000 0.283 208 T C 1.568 176.263 174.700 -0.007 0.000 1.001 208 T CA -0.581 61.526 62.100 0.012 0.000 1.041 208 T CB 1.262 70.111 68.868 -0.031 0.000 1.028 208 T HN -0.117 nan 8.240 nan 0.000 0.511 209 L N 0.477 121.606 121.223 -0.157 0.000 2.083 209 L HA -0.082 4.254 4.340 -0.007 0.000 0.209 209 L C 2.518 179.221 176.870 -0.278 0.000 1.083 209 L CA 1.417 56.030 54.840 -0.377 0.000 0.752 209 L CB -0.524 40.821 42.059 -1.190 0.000 0.899 209 L HN 0.745 nan 8.230 nan 0.000 0.433 210 D N 0.019 120.307 120.400 -0.187 0.000 2.097 210 D HA -0.178 4.457 4.640 -0.007 0.000 0.195 210 D C 2.047 178.388 176.300 0.069 0.000 0.989 210 D CA 1.329 55.370 54.000 0.068 0.000 0.827 210 D CB -0.035 40.812 40.800 0.078 0.000 0.966 210 D HN 0.462 nan 8.370 nan 0.000 0.456 211 E N 0.516 120.725 120.200 0.016 0.000 2.077 211 E HA -0.108 4.238 4.350 -0.007 0.000 0.193 211 E C 2.448 179.037 176.600 -0.018 0.000 0.989 211 E CA 0.449 56.848 56.400 -0.001 0.000 0.800 211 E CB 0.006 29.695 29.700 -0.018 0.000 0.746 211 E HN 0.303 nan 8.360 nan 0.000 0.452 212 I N 1.309 121.878 120.570 -0.003 0.000 2.142 212 I HA -0.282 3.884 4.170 -0.007 0.000 0.240 212 I C 2.639 178.789 176.117 0.055 0.000 1.078 212 I CA 1.068 62.357 61.300 -0.017 0.000 1.343 212 I CB -0.418 37.618 38.000 0.060 0.000 1.046 212 I HN 0.080 nan 8.210 nan 0.000 0.405 213 A N 0.572 123.513 122.820 0.203 0.000 1.908 213 A HA -0.255 4.061 4.320 -0.007 0.000 0.218 213 A C 1.945 179.644 177.584 0.193 0.000 1.181 213 A CA 2.144 54.368 52.037 0.312 0.000 0.627 213 A CB -0.663 18.578 19.000 0.401 0.000 0.818 213 A HN 0.379 nan 8.150 nan 0.000 0.445 214 D N -0.394 120.068 120.400 0.104 0.000 2.149 214 D HA -0.141 4.495 4.640 -0.007 0.000 0.198 214 D C 1.995 178.290 176.300 -0.009 0.000 0.990 214 D CA 1.379 55.409 54.000 0.050 0.000 0.839 214 D CB -0.676 40.142 40.800 0.030 0.000 0.948 214 D HN 0.463 nan 8.370 nan 0.000 0.460 215 C N 0.265 119.499 119.300 -0.111 0.000 2.413 215 C HA -0.156 4.300 4.460 -0.007 0.000 0.276 215 C C 2.554 177.427 174.990 -0.196 0.000 1.248 215 C CA 0.291 59.173 59.018 -0.226 0.000 1.742 215 C CB -1.272 26.211 27.740 -0.429 0.000 2.017 215 C HN 0.220 nan 8.230 nan 0.000 0.481 216 F N 0.726 120.690 119.950 0.023 0.000 2.187 216 F HA 0.042 4.565 4.527 -0.007 0.000 0.295 216 F C 2.196 177.993 175.800 -0.005 0.000 1.091 216 F CA 0.979 58.988 58.000 0.014 0.000 1.308 216 F CB -1.022 37.986 39.000 0.012 0.000 1.030 216 F HN 0.099 nan 8.300 nan 0.000 0.487 217 L N -0.263 121.063 121.223 0.171 0.000 2.131 217 L HA -0.203 4.133 4.340 -0.007 0.000 0.210 217 L C 2.617 179.511 176.870 0.041 0.000 1.092 217 L CA 1.088 55.973 54.840 0.076 0.000 0.759 217 L CB -1.002 41.090 42.059 0.056 0.000 0.903 217 L HN 0.149 nan 8.230 nan 0.000 0.435 218 A N -1.338 121.502 122.820 0.033 0.000 2.070 218 A HA -0.193 4.123 4.320 -0.007 0.000 0.220 218 A C 2.171 179.766 177.584 0.019 0.000 1.159 218 A CA 1.474 53.518 52.037 0.012 0.000 0.656 218 A CB -0.867 18.129 19.000 -0.006 0.000 0.800 218 A HN 0.563 nan 8.150 nan 0.000 0.453 219 c N -1.666 116.962 118.600 0.046 0.000 2.626 219 c HA 0.460 5.025 4.570 -0.007 0.000 0.266 219 c C 1.974 176.080 174.090 0.027 0.000 1.317 219 c CA 0.394 56.755 56.329 0.053 0.000 1.716 219 c CB -0.875 41.698 42.510 0.106 0.000 1.819 219 c HN 1.006 nan 8.230 nan 0.000 0.578 220 G N -0.008 108.796 108.800 0.006 0.000 2.184 220 G HA2 -0.194 3.762 3.960 -0.007 0.000 0.206 220 G HA3 -0.194 3.762 3.960 -0.007 0.000 0.206 220 G C 0.096 174.961 174.900 -0.057 0.000 0.995 220 G CA 0.087 45.164 45.100 -0.039 0.000 0.651 220 G HN 0.292 nan 8.290 nan 0.000 0.511 221 V N 2.200 122.098 119.914 -0.026 0.000 2.673 221 V HA 0.177 4.293 4.120 -0.007 0.000 0.303 221 V C 1.753 177.777 176.094 -0.117 0.000 1.046 221 V CA 0.568 62.822 62.300 -0.077 0.000 1.126 221 V CB 1.260 33.056 31.823 -0.044 0.000 0.934 221 V HN 0.267 nan 8.190 nan 0.000 0.487 222 K N 2.480 122.762 120.400 -0.197 0.000 2.021 222 K HA 0.053 4.369 4.320 -0.007 0.000 0.205 222 K C 0.685 177.142 176.600 -0.239 0.000 1.047 222 K CA 1.000 57.154 56.287 -0.222 0.000 0.943 222 K CB -0.092 32.230 32.500 -0.297 0.000 0.725 222 K HN 0.705 nan 8.250 nan 0.000 0.439 223 T N 1.466 115.813 114.554 -0.345 0.000 2.879 223 T HA 0.408 4.754 4.350 -0.007 0.000 0.290 223 T C -0.789 173.758 174.700 -0.255 0.000 0.993 223 T CA -0.657 61.272 62.100 -0.285 0.000 0.975 223 T CB 2.562 71.213 68.868 -0.361 0.000 0.981 223 T HN -0.272 nan 8.240 nan 0.000 0.439 224 V N 3.804 123.625 119.914 -0.154 0.000 2.370 224 V HA 0.472 4.588 4.120 -0.007 0.000 0.283 224 V C -0.277 175.739 176.094 -0.130 0.000 1.023 224 V CA -0.678 61.538 62.300 -0.139 0.000 0.857 224 V CB 1.553 33.399 31.823 0.037 0.000 0.985 224 V HN 0.737 nan 8.190 nan 0.000 0.443 225 V N 6.906 126.668 119.914 -0.254 0.000 2.350 225 V HA 0.494 4.610 4.120 -0.007 0.000 0.285 225 V C -0.182 175.926 176.094 0.023 0.000 1.014 225 V CA -0.329 61.887 62.300 -0.140 0.000 0.831 225 V CB 1.460 33.039 31.823 -0.407 0.000 1.000 225 V HN 0.679 nan 8.190 nan 0.000 0.433 226 I N 4.491 125.147 120.570 0.143 0.000 2.330 226 I HA 0.408 4.574 4.170 -0.007 0.000 0.289 226 I C 0.292 176.427 176.117 0.030 0.000 1.001 226 I CA -0.569 60.819 61.300 0.148 0.000 1.193 226 I CB 1.459 39.629 38.000 0.283 0.000 1.345 226 I HN 0.517 nan 8.210 nan 0.000 0.461 227 K N 4.541 124.836 120.400 -0.174 0.000 2.379 227 K HA 0.172 4.488 4.320 -0.007 0.000 0.284 227 K C 0.614 177.114 176.600 -0.166 0.000 1.044 227 K CA -0.030 56.012 56.287 -0.409 0.000 0.974 227 K CB 0.684 32.768 32.500 -0.693 0.000 0.962 227 K HN 0.737 nan 8.250 nan 0.000 0.474 228 T N 0.791 115.261 114.554 -0.141 0.000 3.248 228 T HA 0.211 4.557 4.350 -0.007 0.000 0.271 228 T C 0.667 175.300 174.700 -0.111 0.000 1.005 228 T CA -0.233 61.781 62.100 -0.143 0.000 0.902 228 T CB 0.167 68.953 68.868 -0.137 0.000 1.102 228 T HN 0.716 nan 8.240 nan 0.000 0.548 229 G N 2.274 111.016 108.800 -0.096 0.000 2.637 229 G HA2 -0.191 3.765 3.960 -0.007 0.000 0.331 229 G HA3 -0.191 3.765 3.960 -0.007 0.000 0.331 229 G C 0.544 175.423 174.900 -0.035 0.000 0.110 229 G CA 0.715 45.783 45.100 -0.054 0.000 1.187 229 G HN 0.497 nan 8.290 nan 0.000 0.548 230 K N 0.696 121.088 120.400 -0.013 0.000 3.729 230 K HA -0.156 4.160 4.320 -0.007 0.000 0.446 230 K C 0.919 177.520 176.600 0.000 0.000 0.353 230 K CA 1.349 57.633 56.287 -0.004 0.000 1.958 230 K CB -1.411 31.081 32.500 -0.013 0.000 0.563 230 K HN 0.558 nan 8.250 nan 0.000 0.458 231 D N 1.479 121.870 120.400 -0.015 0.000 2.336 231 D HA 0.169 4.805 4.640 -0.007 0.000 0.229 231 D C 1.279 177.595 176.300 0.027 0.000 1.061 231 D CA 1.383 55.381 54.000 -0.003 0.000 0.875 231 D CB 0.382 41.164 40.800 -0.030 0.000 0.904 231 D HN 0.619 nan 8.370 nan 0.000 0.525 232 G N 0.870 109.690 108.800 0.033 0.000 2.652 232 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.278 232 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.278 232 G C 0.182 175.123 174.900 0.068 0.000 1.263 232 G CA 0.389 45.537 45.100 0.080 0.000 0.966 232 G HN 0.689 nan 8.290 nan 0.000 0.544 233 C N -2.408 116.971 119.300 0.132 0.000 3.239 233 C HA 0.803 5.259 4.460 -0.007 0.000 0.317 233 C C -0.729 174.390 174.990 0.215 0.000 1.310 233 C CA -0.837 58.267 59.018 0.144 0.000 1.371 233 C CB 1.138 29.029 27.740 0.252 0.000 1.714 233 C HN 1.654 nan 8.230 nan 0.000 0.473 234 F N 2.154 122.137 119.950 0.055 0.000 2.449 234 F HA 0.851 5.374 4.527 -0.007 0.000 0.342 234 F C -0.692 175.159 175.800 0.084 0.000 1.127 234 F CA -1.094 56.942 58.000 0.060 0.000 0.975 234 F CB 0.763 39.780 39.000 0.029 0.000 1.146 234 F HN 0.662 nan 8.300 nan 0.000 0.444 235 I N 6.183 126.454 120.570 -0.499 0.000 2.474 235 I HA 0.434 4.600 4.170 -0.007 0.000 0.294 235 I C -0.867 174.917 176.117 -0.555 0.000 1.005 235 I CA -0.888 60.212 61.300 -0.335 0.000 1.113 235 I CB 2.121 40.079 38.000 -0.069 0.000 1.289 235 I HN 0.560 nan 8.210 nan 0.000 0.436 236 K N 5.765 125.982 120.400 -0.305 0.000 2.464 236 K HA 0.645 4.960 4.320 -0.007 0.000 0.253 236 K C -1.259 175.290 176.600 -0.085 0.000 0.933 236 K CA -0.721 55.445 56.287 -0.203 0.000 0.801 236 K CB 2.928 35.396 32.500 -0.052 0.000 1.271 236 K HN 0.587 nan 8.250 nan 0.000 0.430 237 R N 0.679 121.140 120.500 -0.065 0.000 2.950 237 R HA 0.411 4.747 4.340 -0.007 0.000 0.253 237 R C 0.676 176.958 176.300 -0.030 0.000 1.168 237 R CA -0.423 55.644 56.100 -0.055 0.000 1.014 237 R CB 1.273 31.538 30.300 -0.058 0.000 1.228 237 R HN 0.758 nan 8.270 nan 0.000 0.487 238 G N 0.056 108.836 108.800 -0.033 0.000 2.776 238 G HA2 -0.028 3.928 3.960 -0.007 0.000 0.209 238 G HA3 -0.028 3.928 3.960 -0.007 0.000 0.209 238 G C -0.302 174.590 174.900 -0.013 0.000 1.145 238 G CA 0.770 45.859 45.100 -0.018 0.000 0.791 238 G HN 0.712 nan 8.290 nan 0.000 0.530 244 V N 4.082 124.060 119.914 0.107 0.000 2.326 244 V HA 0.346 4.462 4.120 -0.007 0.000 0.281 244 V C -1.988 174.174 176.094 0.114 0.000 1.015 244 V CA -1.782 60.584 62.300 0.110 0.000 0.823 244 V CB 1.162 33.068 31.823 0.138 0.000 1.009 244 V HN 0.605 nan 8.190 nan 0.000 0.436 245 P HA 0.365 nan 4.420 nan 0.000 0.273 245 P C -0.342 177.004 177.300 0.075 0.000 1.250 245 P CA -0.035 63.107 63.100 0.070 0.000 0.793 245 P CB 1.105 32.835 31.700 0.051 0.000 1.011 256 I N 2.820 123.420 120.570 0.050 0.000 2.163 256 I HA 0.094 4.260 4.170 -0.007 0.000 0.243 256 I C 2.518 178.667 176.117 0.053 0.000 1.085 256 I CA 2.342 63.678 61.300 0.060 0.000 1.347 256 I CB -1.460 36.580 38.000 0.067 0.000 1.044 256 I HN 0.597 nan 8.210 nan 0.000 0.408 257 G N -0.661 108.167 108.800 0.047 0.000 3.337 257 G HA2 0.300 4.256 3.960 -0.007 0.000 0.246 257 G HA3 0.300 4.256 3.960 -0.007 0.000 0.246 257 G C 1.661 176.591 174.900 0.049 0.000 1.131 257 G CA 0.549 45.674 45.100 0.043 0.000 0.773 257 G HN 0.406 nan 8.290 nan 0.000 0.544 258 A N 1.184 124.035 122.820 0.053 0.000 1.884 258 A HA -0.017 4.299 4.320 -0.007 0.000 0.219 258 A C 2.663 180.302 177.584 0.092 0.000 1.197 258 A CA 2.368 54.445 52.037 0.067 0.000 0.637 258 A CB -1.064 17.966 19.000 0.050 0.000 0.827 258 A HN 0.551 nan 8.150 nan 0.000 0.450 259 G N -0.556 108.285 108.800 0.067 0.000 2.440 259 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.218 259 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.218 259 G C 1.179 176.129 174.900 0.085 0.000 1.154 259 G CA 1.278 46.423 45.100 0.075 0.000 0.767 259 G HN 0.512 nan 8.290 nan 0.000 0.552 260 D N 0.640 121.069 120.400 0.048 0.000 2.144 260 D HA -0.074 4.562 4.640 -0.007 0.000 0.200 260 D C 2.331 178.642 176.300 0.019 0.000 0.978 260 D CA 0.518 54.528 54.000 0.016 0.000 0.833 260 D CB -0.233 40.574 40.800 0.012 0.000 0.961 260 D HN 0.153 nan 8.370 nan 0.000 0.470 261 N N 0.375 119.106 118.700 0.052 0.000 2.120 261 N HA -0.141 4.595 4.740 -0.007 0.000 0.188 261 N C 1.763 177.306 175.510 0.055 0.000 1.024 261 N CA 0.412 53.488 53.050 0.045 0.000 0.852 261 N CB -0.456 38.062 38.487 0.052 0.000 1.003 261 N HN 0.171 nan 8.380 nan 0.000 0.424 262 F N 1.921 121.853 119.950 -0.032 0.000 2.046 262 F HA -0.165 4.358 4.527 -0.007 0.000 0.297 262 F C 2.341 178.090 175.800 -0.085 0.000 1.123 262 F CA 1.750 59.743 58.000 -0.011 0.000 1.199 262 F CB -0.515 38.495 39.000 0.017 0.000 0.972 262 F HN 0.023 nan 8.300 nan 0.000 0.474 263 A N -0.627 122.112 122.820 -0.135 0.000 1.940 263 A HA -0.176 4.140 4.320 -0.007 0.000 0.219 263 A C 2.308 179.659 177.584 -0.388 0.000 1.176 263 A CA 2.080 53.731 52.037 -0.642 0.000 0.631 263 A CB -1.246 17.327 19.000 -0.712 0.000 0.814 263 A HN 0.474 nan 8.150 nan 0.000 0.446 264 S N -0.473 115.116 115.700 -0.185 0.000 2.368 264 S HA -0.048 4.418 4.470 -0.007 0.000 0.225 264 S C 2.055 176.634 174.600 -0.034 0.000 1.030 264 S CA 1.110 59.256 58.200 -0.089 0.000 0.999 264 S CB -0.601 62.581 63.200 -0.030 0.000 0.844 264 S HN 0.766 nan 8.310 nan 0.000 0.459 265 G N 0.195 108.977 108.800 -0.031 0.000 2.403 265 G HA2 -0.140 3.816 3.960 -0.007 0.000 0.216 265 G HA3 -0.140 3.816 3.960 -0.007 0.000 0.216 265 G C 1.215 176.162 174.900 0.079 0.000 1.154 265 G CA 0.233 45.399 45.100 0.110 0.000 0.784 265 G HN 0.475 nan 8.290 nan 0.000 0.538 266 F N 1.064 120.850 119.950 -0.273 0.000 2.134 266 F HA 0.017 4.540 4.527 -0.007 0.000 0.299 266 F C 2.506 178.174 175.800 -0.219 0.000 1.097 266 F CA 1.166 59.008 58.000 -0.264 0.000 1.264 266 F CB 0.009 38.829 39.000 -0.301 0.000 1.001 266 F HN 0.060 nan 8.300 nan 0.000 0.479 267 I N -0.261 120.321 120.570 0.021 0.000 2.226 267 I HA -0.312 3.854 4.170 -0.007 0.000 0.245 267 I C 2.635 178.628 176.117 -0.206 0.000 1.100 267 I CA 1.101 62.358 61.300 -0.072 0.000 1.374 267 I CB -0.803 37.144 38.000 -0.088 0.000 1.057 267 I HN 0.195 nan 8.210 nan 0.000 0.413 268 A N 0.760 123.476 122.820 -0.174 0.000 1.902 268 A HA -0.187 4.129 4.320 -0.007 0.000 0.217 268 A C 2.541 179.885 177.584 -0.399 0.000 1.181 268 A CA 1.922 53.803 52.037 -0.260 0.000 0.623 268 A CB -0.835 18.200 19.000 0.058 0.000 0.818 268 A HN 0.434 nan 8.150 nan 0.000 0.443 269 A N -0.363 122.193 122.820 -0.441 0.000 1.902 269 A HA -0.023 4.293 4.320 -0.007 0.000 0.217 269 A C 2.176 179.512 177.584 -0.413 0.000 1.181 269 A CA 1.440 53.148 52.037 -0.548 0.000 0.623 269 A CB -0.589 18.076 19.000 -0.559 0.000 0.818 269 A HN 0.472 nan 8.150 nan 0.000 0.443 270 L N -0.614 120.382 121.223 -0.379 0.000 2.042 270 L HA -0.189 4.147 4.340 -0.007 0.000 0.210 270 L C 2.464 179.192 176.870 -0.238 0.000 1.076 270 L CA 1.160 55.824 54.840 -0.293 0.000 0.749 270 L CB -0.512 41.389 42.059 -0.263 0.000 0.893 270 L HN 0.378 nan 8.230 nan 0.000 0.432 271 L N -0.564 120.480 121.223 -0.298 0.000 2.265 271 L HA -0.194 4.142 4.340 -0.007 0.000 0.215 271 L C 1.776 178.524 176.870 -0.202 0.000 1.117 271 L CA 1.055 55.718 54.840 -0.294 0.000 0.782 271 L CB -0.346 41.371 42.059 -0.568 0.000 0.914 271 L HN 0.318 nan 8.230 nan 0.000 0.441 272 E N -0.395 119.678 120.200 -0.212 0.000 2.465 272 E HA 0.108 4.454 4.350 -0.007 0.000 0.191 272 E C 1.214 177.733 176.600 -0.134 0.000 1.053 272 E CA 0.400 56.716 56.400 -0.140 0.000 0.869 272 E CB 0.370 29.964 29.700 -0.177 0.000 0.977 272 E HN 0.438 nan 8.360 nan 0.000 0.483 273 G N 2.303 111.020 108.800 -0.138 0.000 2.160 273 G HA2 -0.337 3.619 3.960 -0.007 0.000 0.251 273 G HA3 -0.337 3.619 3.960 -0.007 0.000 0.251 273 G C 0.008 174.838 174.900 -0.118 0.000 1.008 273 G CA 0.239 45.275 45.100 -0.106 0.000 0.724 273 G HN 0.165 nan 8.290 nan 0.000 0.514 274 K N 0.399 120.697 120.400 -0.170 0.000 2.202 274 K HA 0.325 4.641 4.320 -0.007 0.000 0.264 274 K C 0.932 177.443 176.600 -0.148 0.000 1.010 274 K CA -0.053 56.133 56.287 -0.169 0.000 0.940 274 K CB 0.475 32.833 32.500 -0.237 0.000 0.983 274 K HN 0.531 nan 8.250 nan 0.000 0.475 275 N N 1.008 119.643 118.700 -0.108 0.000 2.354 275 N HA -0.061 4.675 4.740 -0.007 0.000 0.246 275 N C 0.744 176.195 175.510 -0.098 0.000 1.285 275 N CA -0.423 52.583 53.050 -0.073 0.000 0.925 275 N CB 0.272 38.734 38.487 -0.042 0.000 1.174 275 N HN 0.404 nan 8.380 nan 0.000 0.478 276 L N -0.130 121.071 121.223 -0.037 0.000 2.013 276 L HA -0.153 4.183 4.340 -0.007 0.000 0.212 276 L C 2.553 179.403 176.870 -0.033 0.000 1.073 276 L CA 1.801 56.638 54.840 -0.006 0.000 0.753 276 L CB -0.818 41.295 42.059 0.089 0.000 0.890 276 L HN 0.796 nan 8.230 nan 0.000 0.432 277 R N -0.440 120.051 120.500 -0.015 0.000 2.083 277 R HA -0.198 4.138 4.340 -0.007 0.000 0.237 277 R C 2.122 178.402 176.300 -0.033 0.000 1.137 277 R CA 2.022 58.121 56.100 -0.001 0.000 0.951 277 R CB -0.269 30.033 30.300 0.004 0.000 0.851 277 R HN 0.538 nan 8.270 nan 0.000 0.434 278 E N -0.335 119.824 120.200 -0.069 0.000 2.153 278 E HA -0.198 4.148 4.350 -0.007 0.000 0.194 278 E C 2.182 178.693 176.600 -0.148 0.000 0.988 278 E CA 1.324 57.678 56.400 -0.078 0.000 0.811 278 E CB -0.098 29.547 29.700 -0.093 0.000 0.746 278 E HN 0.441 nan 8.360 nan 0.000 0.466 279 C N 0.756 119.861 119.300 -0.325 0.000 2.446 279 C HA -0.062 4.394 4.460 -0.007 0.000 0.277 279 C C 2.935 177.570 174.990 -0.591 0.000 1.275 279 C CA 0.831 59.438 59.018 -0.685 0.000 1.727 279 C CB -0.895 26.064 27.740 -1.302 0.000 2.010 279 C HN 0.531 nan 8.230 nan 0.000 0.486 280 A N 0.615 123.280 122.820 -0.258 0.000 1.898 280 A HA -0.169 4.147 4.320 -0.007 0.000 0.216 280 A C 2.228 179.865 177.584 0.088 0.000 1.181 280 A CA 1.359 53.463 52.037 0.112 0.000 0.620 280 A CB -0.503 18.649 19.000 0.253 0.000 0.819 280 A HN 0.659 nan 8.150 nan 0.000 0.442 281 R N -2.152 118.377 120.500 0.048 0.000 2.081 281 R HA -0.082 4.254 4.340 -0.007 0.000 0.235 281 R C 1.975 178.301 176.300 0.043 0.000 1.131 281 R CA 1.524 57.660 56.100 0.061 0.000 0.960 281 R CB -0.459 29.871 30.300 0.051 0.000 0.856 281 R HN 0.550 nan 8.270 nan 0.000 0.436 282 F N 1.271 121.147 119.950 -0.123 0.000 2.171 282 F HA -0.137 4.387 4.527 -0.006 0.000 0.300 282 F C 2.330 178.043 175.800 -0.145 0.000 1.090 282 F CA 1.299 59.220 58.000 -0.131 0.000 1.293 282 F CB -0.255 38.637 39.000 -0.180 0.000 1.013 282 F HN -0.003 nan 8.300 nan 0.000 0.486 283 A N 0.244 123.014 122.820 -0.083 0.000 1.877 283 A HA -0.208 4.108 4.320 -0.007 0.000 0.216 283 A C 2.110 179.630 177.584 -0.107 0.000 1.186 283 A CA 1.894 53.739 52.037 -0.319 0.000 0.620 283 A CB -0.870 17.586 19.000 -0.906 0.000 0.822 283 A HN 0.445 nan 8.150 nan 0.000 0.443 284 N N 0.495 119.246 118.700 0.086 0.000 2.120 284 N HA -0.111 4.625 4.740 -0.007 0.000 0.188 284 N C 1.883 177.425 175.510 0.054 0.000 1.024 284 N CA 1.587 54.764 53.050 0.212 0.000 0.852 284 N CB -0.576 38.031 38.487 0.199 0.000 1.003 284 N HN 0.475 nan 8.380 nan 0.000 0.424 285 A N 0.407 123.186 122.820 -0.068 0.000 1.930 285 A HA -0.081 4.235 4.320 -0.007 0.000 0.217 285 A C 2.337 179.807 177.584 -0.190 0.000 1.175 285 A CA 1.770 53.718 52.037 -0.150 0.000 0.627 285 A CB -0.925 17.921 19.000 -0.257 0.000 0.815 285 A HN 0.290 nan 8.150 nan 0.000 0.443 286 T N 0.247 114.648 114.554 -0.255 0.000 2.821 286 T HA 0.023 4.369 4.350 -0.007 0.000 0.267 286 T C 2.161 176.824 174.700 -0.062 0.000 1.046 286 T CA 1.393 63.372 62.100 -0.201 0.000 1.139 286 T CB -0.329 68.422 68.868 -0.195 0.000 0.871 286 T HN 0.573 nan 8.240 nan 0.000 0.454 287 A N 1.287 124.115 122.820 0.013 0.000 1.929 287 A HA 0.298 4.614 4.320 -0.007 0.000 0.216 287 A C 2.612 180.218 177.584 0.037 0.000 1.176 287 A CA 1.533 53.614 52.037 0.073 0.000 0.628 287 A CB -0.937 18.172 19.000 0.181 0.000 0.816 287 A HN 0.487 nan 8.150 nan 0.000 0.444 288 A N -0.086 122.744 122.820 0.017 0.000 1.898 288 A HA -0.012 4.304 4.320 -0.007 0.000 0.216 288 A C 1.915 179.492 177.584 -0.011 0.000 1.181 288 A CA 1.521 53.561 52.037 0.005 0.000 0.620 288 A CB -0.402 18.596 19.000 -0.003 0.000 0.819 288 A HN 0.380 nan 8.150 nan 0.000 0.442 289 I N -0.255 120.293 120.570 -0.035 0.000 2.546 289 I HA -0.057 4.108 4.170 -0.007 0.000 0.255 289 I C 0.648 176.753 176.117 -0.019 0.000 1.163 289 I CA 0.982 62.260 61.300 -0.038 0.000 1.457 289 I CB -1.429 36.530 38.000 -0.069 0.000 1.092 289 I HN 0.284 nan 8.210 nan 0.000 0.434 290 S N 0.267 115.961 115.700 -0.011 0.000 3.766 290 S HA -0.098 4.368 4.470 -0.007 0.000 0.416 290 S C 1.391 175.993 174.600 0.003 0.000 0.902 290 S CA 0.317 58.520 58.200 0.006 0.000 1.283 290 S CB -1.415 61.793 63.200 0.013 0.000 0.891 290 S HN 0.174 nan 8.310 nan 0.000 0.556 291 V N 0.464 120.374 119.914 -0.007 0.000 2.469 291 V HA -0.215 3.901 4.120 -0.007 0.000 0.251 291 V C 2.148 178.251 176.094 0.016 0.000 1.064 291 V CA 2.313 64.611 62.300 -0.003 0.000 1.066 291 V CB -0.378 31.438 31.823 -0.011 0.000 0.667 291 V HN 0.711 nan 8.190 nan 0.000 0.461 292 L N -0.489 120.749 121.223 0.025 0.000 2.093 292 L HA -0.108 4.228 4.340 -0.007 0.000 0.208 292 L C 2.547 179.444 176.870 0.045 0.000 1.085 292 L CA 2.361 57.225 54.840 0.041 0.000 0.755 292 L CB -0.550 41.534 42.059 0.041 0.000 0.904 292 L HN 0.309 nan 8.230 nan 0.000 0.435 293 S N -1.315 114.406 115.700 0.036 0.000 2.336 293 S HA -0.104 4.362 4.470 -0.007 0.000 0.216 293 S C 1.885 176.505 174.600 0.032 0.000 1.032 293 S CA 1.360 59.582 58.200 0.037 0.000 0.973 293 S CB -0.428 62.790 63.200 0.031 0.000 0.888 293 S HN 0.425 nan 8.310 nan 0.000 0.455 294 V N 0.202 120.129 119.914 0.021 0.000 3.129 294 V HA 0.332 4.448 4.120 -0.007 0.000 0.259 294 V C 2.217 178.318 176.094 0.012 0.000 1.116 294 V CA 1.442 63.750 62.300 0.015 0.000 1.127 294 V CB -1.352 30.475 31.823 0.006 0.000 0.742 294 V HN 0.450 nan 8.190 nan 0.000 0.474 295 G N 0.150 108.959 108.800 0.014 0.000 2.527 295 G HA2 -0.096 3.860 3.960 -0.007 0.000 0.219 295 G HA3 -0.096 3.860 3.960 -0.007 0.000 0.219 295 G C 1.522 176.426 174.900 0.007 0.000 1.117 295 G CA 1.086 46.191 45.100 0.008 0.000 0.759 295 G HN 0.859 nan 8.290 nan 0.000 0.556 296 A N 0.454 123.284 122.820 0.016 0.000 1.903 296 A HA 0.120 4.436 4.320 -0.007 0.000 0.213 296 A C 2.459 180.047 177.584 0.007 0.000 1.185 296 A CA 2.074 54.119 52.037 0.013 0.000 0.628 296 A CB -0.411 18.610 19.000 0.034 0.000 0.830 296 A HN 0.455 nan 8.150 nan 0.000 0.446 297 T N -3.417 111.143 114.554 0.011 0.000 3.069 297 T HA 0.194 4.540 4.350 -0.007 0.000 0.252 297 T C 0.761 175.463 174.700 0.002 0.000 1.053 297 T CA 0.623 62.727 62.100 0.007 0.000 0.964 297 T CB -0.501 68.374 68.868 0.012 0.000 1.005 297 T HN 0.264 nan 8.240 nan 0.000 0.532 298 T N 0.381 114.935 114.554 -0.000 0.000 2.813 298 T HA 0.487 4.833 4.350 -0.007 0.000 0.297 298 T C 1.405 176.101 174.700 -0.006 0.000 1.036 298 T CA 0.242 62.340 62.100 -0.003 0.000 1.044 298 T CB 0.735 69.599 68.868 -0.005 0.000 0.993 298 T HN 0.320 nan 8.240 nan 0.000 0.535 299 G N 1.600 110.396 108.800 -0.006 0.000 2.939 299 G HA2 0.366 4.322 3.960 -0.007 0.000 0.216 299 G HA3 0.366 4.322 3.960 -0.007 0.000 0.216 299 G C 0.061 174.955 174.900 -0.010 0.000 1.125 299 G CA -0.053 45.042 45.100 -0.008 0.000 0.766 299 G HN 0.647 nan 8.290 nan 0.000 0.541 300 V N 0.195 120.103 119.914 -0.010 0.000 2.975 300 V HA 0.339 4.455 4.120 -0.007 0.000 0.318 300 V C 0.394 176.481 176.094 -0.012 0.000 1.077 300 V CA -1.355 60.939 62.300 -0.010 0.000 1.000 300 V CB 1.963 33.781 31.823 -0.009 0.000 1.066 300 V HN 0.165 nan 8.190 nan 0.000 0.452 301 K N 2.000 122.393 120.400 -0.013 0.000 2.405 301 K HA -0.042 4.274 4.320 -0.007 0.000 0.276 301 K C 1.110 177.705 176.600 -0.009 0.000 1.099 301 K CA 0.516 56.795 56.287 -0.014 0.000 1.120 301 K CB -0.334 32.157 32.500 -0.014 0.000 0.877 301 K HN 0.679 nan 8.250 nan 0.000 0.472 302 N N 2.880 121.574 118.700 -0.009 0.000 2.096 302 N HA -0.290 4.446 4.740 -0.007 0.000 0.195 302 N C 1.523 177.034 175.510 0.001 0.000 1.017 302 N CA 2.091 55.138 53.050 -0.006 0.000 0.870 302 N CB -0.074 38.411 38.487 -0.003 0.000 1.024 302 N HN 0.639 nan 8.380 nan 0.000 0.434 303 R N 0.737 121.251 120.500 0.024 0.000 2.237 303 R HA 0.020 4.355 4.340 -0.007 0.000 0.219 303 R C 1.268 177.596 176.300 0.046 0.000 1.080 303 R CA 0.816 56.956 56.100 0.068 0.000 0.995 303 R CB 0.021 30.404 30.300 0.139 0.000 0.875 303 R HN 0.076 nan 8.270 nan 0.000 0.462 304 K N 1.428 121.839 120.400 0.019 0.000 2.147 304 K HA -0.054 4.262 4.320 -0.007 0.000 0.205 304 K C 2.081 178.678 176.600 -0.006 0.000 1.049 304 K CA 1.035 57.329 56.287 0.011 0.000 0.936 304 K CB -0.303 32.198 32.500 0.002 0.000 0.722 304 K HN 0.316 nan 8.250 nan 0.000 0.446 305 L N 0.528 121.739 121.223 -0.020 0.000 2.046 305 L HA -0.162 4.174 4.340 -0.007 0.000 0.208 305 L C 2.421 179.250 176.870 -0.068 0.000 1.077 305 L CA 0.802 55.620 54.840 -0.036 0.000 0.747 305 L CB -0.609 41.428 42.059 -0.036 0.000 0.896 305 L HN -0.127 nan 8.230 nan 0.000 0.432 306 V N -0.173 119.676 119.914 -0.107 0.000 2.270 306 V HA -0.241 3.875 4.120 -0.007 0.000 0.245 306 V C 2.354 178.352 176.094 -0.160 0.000 1.043 306 V CA 1.772 63.933 62.300 -0.232 0.000 1.014 306 V CB -0.548 30.981 31.823 -0.490 0.000 0.645 306 V HN 0.444 nan 8.190 nan 0.000 0.447 307 E N -0.113 120.068 120.200 -0.032 0.000 2.085 307 E HA -0.296 4.050 4.350 -0.007 0.000 0.194 307 E C 2.315 178.920 176.600 0.009 0.000 0.994 307 E CA 1.441 57.870 56.400 0.049 0.000 0.801 307 E CB -0.208 29.549 29.700 0.095 0.000 0.743 307 E HN 0.652 nan 8.360 nan 0.000 0.453 308 Q N 0.290 120.085 119.800 -0.008 0.000 2.096 308 Q HA -0.184 4.152 4.340 -0.007 0.000 0.204 308 Q C 2.290 178.279 176.000 -0.018 0.000 0.982 308 Q CA 0.933 56.730 55.803 -0.010 0.000 0.850 308 Q CB -0.112 28.618 28.738 -0.013 0.000 0.901 308 Q HN 0.177 nan 8.270 nan 0.000 0.422 309 L N 0.424 121.624 121.223 -0.038 0.000 2.083 309 L HA -0.080 4.255 4.340 -0.007 0.000 0.209 309 L C 0.938 177.790 176.870 -0.029 0.000 1.083 309 L CA 1.322 56.138 54.840 -0.040 0.000 0.752 309 L CB -0.267 41.752 42.059 -0.067 0.000 0.899 309 L HN 0.065 nan 8.230 nan 0.000 0.433 310 L N 0.000 121.206 121.223 -0.028 0.000 2.949 310 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 310 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 310 L CB 0.000 42.071 42.059 0.020 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502