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 1p44_1_E DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMSA DATA SEQUENCE IVGGALGEEA GAQIQLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.713 174.700 0.022 0.000 1.109 2 T CA 0.000 62.112 62.100 0.021 0.000 1.349 2 T CB 0.000 68.874 68.868 0.011 0.000 0.612 3 G N 0.962 109.774 108.800 0.020 0.000 2.606 3 G HA2 0.497 4.457 3.960 0.000 0.000 0.252 3 G HA3 0.497 4.457 3.960 0.000 0.000 0.252 3 G C 1.245 176.170 174.900 0.042 0.000 1.206 3 G CA -0.229 44.883 45.100 0.020 0.000 0.861 3 G HN 0.368 nan 8.290 nan 0.000 0.561 4 L N -0.155 121.093 121.223 0.043 0.000 1.987 4 L HA -0.161 4.179 4.340 0.000 0.000 0.230 4 L C 1.986 178.919 176.870 0.105 0.000 1.089 4 L CA 1.069 55.963 54.840 0.089 0.000 0.802 4 L CB -0.288 41.815 42.059 0.074 0.000 0.905 4 L HN 0.320 nan 8.230 nan 0.000 0.441 5 L N 0.237 121.503 121.223 0.072 0.000 2.777 5 L HA 0.092 4.433 4.340 0.000 0.000 0.244 5 L C 0.200 177.097 176.870 0.045 0.000 1.235 5 L CA 0.183 55.060 54.840 0.061 0.000 1.062 5 L CB -2.089 39.998 42.059 0.046 0.000 1.340 5 L HN 0.175 nan 8.230 nan 0.000 0.439 6 D N 0.931 121.361 120.400 0.049 0.000 2.424 6 D HA 0.261 4.901 4.640 0.000 0.000 0.244 6 D C 1.451 177.770 176.300 0.032 0.000 1.134 6 D CA 1.121 55.142 54.000 0.036 0.000 0.881 6 D CB 1.070 41.893 40.800 0.038 0.000 1.191 6 D HN 0.432 nan 8.370 nan 0.000 0.445 7 G N 3.240 112.053 108.800 0.022 0.000 2.168 7 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 7 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 7 G C 0.113 175.023 174.900 0.017 0.000 0.997 7 G CA 0.526 45.637 45.100 0.018 0.000 0.708 7 G HN 0.556 nan 8.290 nan 0.000 0.520 8 K N 0.324 120.735 120.400 0.019 0.000 2.307 8 K HA 0.438 4.758 4.320 0.000 0.000 0.263 8 K C 0.386 176.993 176.600 0.012 0.000 0.973 8 K CA -0.780 55.518 56.287 0.018 0.000 0.846 8 K CB 1.357 33.873 32.500 0.026 0.000 1.100 8 K HN 0.222 nan 8.250 nan 0.000 0.438 9 R N 3.300 123.806 120.500 0.009 0.000 2.234 9 R HA 0.413 4.753 4.340 0.000 0.000 0.324 9 R C -0.223 176.081 176.300 0.006 0.000 1.054 9 R CA -0.168 55.935 56.100 0.005 0.000 0.912 9 R CB 0.381 30.683 30.300 0.004 0.000 1.030 9 R HN 0.468 nan 8.270 nan 0.000 0.455 10 I N 3.740 124.312 120.570 0.003 0.000 2.569 10 I HA 0.257 4.427 4.170 0.000 0.000 0.290 10 I C -0.732 175.385 176.117 0.001 0.000 1.088 10 I CA -0.887 60.417 61.300 0.006 0.000 1.047 10 I CB 2.269 40.276 38.000 0.012 0.000 1.237 10 I HN 0.398 nan 8.210 nan 0.000 0.421 11 L N 7.257 128.482 121.223 0.003 0.000 2.275 11 L HA 0.644 4.984 4.340 0.000 0.000 0.288 11 L C -0.951 175.923 176.870 0.007 0.000 1.046 11 L CA -0.387 54.453 54.840 0.000 0.000 0.805 11 L CB 1.194 43.252 42.059 -0.001 0.000 1.193 11 L HN 0.347 nan 8.230 nan 0.000 0.426 12 V N 3.506 123.418 119.914 -0.002 0.000 2.715 12 V HA 0.703 4.823 4.120 0.000 0.000 0.310 12 V C -0.301 175.788 176.094 -0.009 0.000 1.054 12 V CA -0.410 61.890 62.300 0.001 0.000 0.928 12 V CB 2.033 33.850 31.823 -0.010 0.000 1.007 12 V HN 0.894 nan 8.190 nan 0.000 0.437 13 S N 1.111 116.802 115.700 -0.014 0.000 2.569 13 S HA 0.856 5.326 4.470 0.000 0.000 0.280 13 S C 0.351 174.926 174.600 -0.043 0.000 1.111 13 S CA 0.089 58.266 58.200 -0.037 0.000 0.887 13 S CB 1.975 65.132 63.200 -0.071 0.000 1.095 13 S HN 2.182 nan 8.310 nan 0.000 0.476 14 G N 0.695 109.477 108.800 -0.030 0.000 2.201 14 G HA2 -0.166 3.794 3.960 0.000 0.000 0.212 14 G HA3 -0.166 3.794 3.960 0.000 0.000 0.212 14 G C -0.031 174.890 174.900 0.035 0.000 0.994 14 G CA -0.272 44.822 45.100 -0.009 0.000 0.644 14 G HN 0.913 nan 8.290 nan 0.000 0.508 15 I N 1.253 121.849 120.570 0.042 0.000 2.581 15 I HA 0.254 4.424 4.170 0.000 0.000 0.285 15 I C 1.449 177.607 176.117 0.068 0.000 1.129 15 I CA 0.296 61.642 61.300 0.076 0.000 1.397 15 I CB 0.825 38.876 38.000 0.086 0.000 1.399 15 I HN 0.170 nan 8.210 nan 0.000 0.537 16 I N 4.894 125.501 120.570 0.062 0.000 4.433 16 I HA 0.055 4.225 4.170 0.000 0.000 0.322 16 I C 0.859 176.984 176.117 0.014 0.000 1.284 16 I CA 0.744 62.068 61.300 0.040 0.000 1.269 16 I CB 0.668 38.696 38.000 0.046 0.000 1.219 16 I HN 0.752 nan 8.210 nan 0.000 0.436 17 T N -2.758 111.792 114.554 -0.007 0.000 2.618 17 T HA 0.318 4.668 4.350 0.000 0.000 0.286 17 T C 0.172 174.701 174.700 -0.284 0.000 1.027 17 T CA 0.215 62.257 62.100 -0.097 0.000 1.063 17 T CB 0.859 69.669 68.868 -0.097 0.000 1.440 17 T HN 0.100 nan 8.240 nan 0.000 0.505 18 D N -0.062 120.006 120.400 -0.552 0.000 2.354 18 D HA 0.067 4.707 4.640 0.000 0.000 0.209 18 D C 1.870 177.654 176.300 -0.860 0.000 1.015 18 D CA 0.890 54.063 54.000 -1.377 0.000 0.867 18 D CB -0.349 39.780 40.800 -1.118 0.000 0.933 18 D HN 0.499 nan 8.370 nan 0.000 0.520 19 S N -0.275 115.228 115.700 -0.328 0.000 2.486 19 S HA 0.040 4.510 4.470 0.000 0.000 0.220 19 S C 1.015 175.650 174.600 0.058 0.000 1.011 19 S CA -0.198 57.988 58.200 -0.024 0.000 0.921 19 S CB -0.713 62.477 63.200 -0.017 0.000 0.785 19 S HN 0.242 nan 8.310 nan 0.000 0.517 20 S N 2.012 117.701 115.700 -0.017 0.000 2.558 20 S HA 0.276 4.746 4.470 0.000 0.000 0.288 20 S C 1.181 175.862 174.600 0.134 0.000 1.318 20 S CA -0.534 57.703 58.200 0.063 0.000 1.056 20 S CB -0.136 63.094 63.200 0.051 0.000 0.853 20 S HN 0.374 nan 8.310 nan 0.000 0.505 21 I N 1.545 122.213 120.570 0.164 0.000 2.335 21 I HA -0.253 3.917 4.170 0.000 0.000 0.251 21 I C 2.655 178.873 176.117 0.169 0.000 1.129 21 I CA 1.567 62.988 61.300 0.200 0.000 1.402 21 I CB -0.878 37.202 38.000 0.132 0.000 1.069 21 I HN 0.848 nan 8.210 nan 0.000 0.424 22 A N 0.747 123.636 122.820 0.115 0.000 1.930 22 A HA -0.218 4.102 4.320 0.000 0.000 0.217 22 A C 2.213 179.839 177.584 0.070 0.000 1.175 22 A CA 1.060 53.145 52.037 0.080 0.000 0.627 22 A CB -0.877 18.154 19.000 0.051 0.000 0.815 22 A HN 0.437 nan 8.150 nan 0.000 0.443 23 F N 0.644 120.521 119.950 -0.122 0.000 2.120 23 F HA -0.261 4.266 4.527 0.000 0.000 0.300 23 F C 2.429 178.081 175.800 -0.246 0.000 1.095 23 F CA 2.291 60.157 58.000 -0.223 0.000 1.249 23 F CB -0.203 38.582 39.000 -0.357 0.000 0.995 23 F HN 0.391 nan 8.300 nan 0.000 0.480 24 H N -0.360 118.884 119.070 0.290 0.000 2.436 24 H HA 0.035 4.591 4.556 0.000 0.000 0.294 24 H C 2.554 177.917 175.328 0.058 0.000 1.048 24 H CA 1.606 57.757 56.048 0.171 0.000 1.353 24 H CB -0.444 29.402 29.762 0.140 0.000 1.414 24 H HN 0.341 nan 8.280 nan 0.000 0.536 25 I N 0.579 121.233 120.570 0.139 0.000 2.493 25 I HA -0.159 4.011 4.170 0.000 0.000 0.254 25 I C 2.401 178.528 176.117 0.018 0.000 1.160 25 I CA 0.784 62.129 61.300 0.076 0.000 1.445 25 I CB -0.055 37.987 38.000 0.070 0.000 1.086 25 I HN 0.143 nan 8.210 nan 0.000 0.433 26 A N 0.317 123.113 122.820 -0.041 0.000 2.081 26 A HA -0.073 4.247 4.320 0.000 0.000 0.214 26 A C 2.340 179.847 177.584 -0.129 0.000 1.158 26 A CA 0.450 52.427 52.037 -0.099 0.000 0.724 26 A CB -0.289 18.613 19.000 -0.164 0.000 0.826 26 A HN 0.282 nan 8.150 nan 0.000 0.463 27 R N -0.070 120.350 120.500 -0.133 0.000 2.061 27 R HA -0.087 4.253 4.340 0.000 0.000 0.230 27 R C 1.819 178.105 176.300 -0.024 0.000 1.140 27 R CA 1.999 58.038 56.100 -0.101 0.000 0.940 27 R CB -0.481 29.817 30.300 -0.002 0.000 0.839 27 R HN 0.211 nan 8.270 nan 0.000 0.429 28 V N 1.531 121.457 119.914 0.020 0.000 2.343 28 V HA -0.236 3.884 4.120 0.000 0.000 0.247 28 V C 2.558 178.657 176.094 0.009 0.000 1.051 28 V CA 1.880 64.194 62.300 0.023 0.000 1.036 28 V CB -0.942 30.905 31.823 0.039 0.000 0.654 28 V HN 0.596 nan 8.190 nan 0.000 0.451 29 A N -0.438 122.384 122.820 0.003 0.000 1.873 29 A HA -0.339 3.981 4.320 0.000 0.000 0.218 29 A C 2.209 179.788 177.584 -0.008 0.000 1.193 29 A CA 2.353 54.391 52.037 0.001 0.000 0.629 29 A CB -0.581 18.415 19.000 -0.007 0.000 0.826 29 A HN 0.642 nan 8.150 nan 0.000 0.447 30 Q N -0.738 119.045 119.800 -0.028 0.000 2.050 30 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 30 Q C 1.988 177.979 176.000 -0.016 0.000 0.980 30 Q CA 1.590 57.375 55.803 -0.030 0.000 0.840 30 Q CB -0.322 28.383 28.738 -0.054 0.000 0.898 30 Q HN 0.789 nan 8.270 nan 0.000 0.424 31 E N 0.555 120.747 120.200 -0.013 0.000 2.219 31 E HA -0.201 4.149 4.350 0.000 0.000 0.198 31 E C 1.556 178.157 176.600 0.002 0.000 0.998 31 E CA 0.765 57.163 56.400 -0.004 0.000 0.818 31 E CB 0.048 29.749 29.700 0.002 0.000 0.741 31 E HN 0.256 nan 8.360 nan 0.000 0.477 32 Q N -0.797 119.007 119.800 0.006 0.000 2.280 32 Q HA 0.114 4.454 4.340 0.000 0.000 0.202 32 Q C 0.920 176.931 176.000 0.018 0.000 0.903 32 Q CA 0.621 56.432 55.803 0.014 0.000 0.948 32 Q CB 1.201 29.952 28.738 0.021 0.000 1.058 32 Q HN 0.422 nan 8.270 nan 0.000 0.493 33 G N 0.033 108.839 108.800 0.011 0.000 2.144 33 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 33 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 33 G C 0.193 175.100 174.900 0.013 0.000 0.988 33 G CA 0.029 45.137 45.100 0.013 0.000 0.659 33 G HN 0.534 nan 8.290 nan 0.000 0.522 34 A N -0.158 122.668 122.820 0.009 0.000 2.309 34 A HA 0.780 5.100 4.320 0.000 0.000 0.298 34 A C 0.297 177.879 177.584 -0.003 0.000 1.165 34 A CA -0.096 51.946 52.037 0.007 0.000 0.821 34 A CB 0.678 19.684 19.000 0.010 0.000 1.102 34 A HN 0.426 nan 8.150 nan 0.000 0.500 35 Q N 0.951 120.750 119.800 -0.002 0.000 2.243 35 Q HA 0.603 4.943 4.340 0.000 0.000 0.252 35 Q C -0.855 175.138 176.000 -0.011 0.000 0.909 35 Q CA -0.071 55.728 55.803 -0.008 0.000 0.922 35 Q CB 1.250 29.985 28.738 -0.004 0.000 1.215 35 Q HN 0.717 nan 8.270 nan 0.000 0.427 36 L N 1.343 122.554 121.223 -0.019 0.000 2.286 36 L HA 0.791 5.131 4.340 0.000 0.000 0.265 36 L C -0.706 176.152 176.870 -0.021 0.000 1.012 36 L CA -1.222 53.605 54.840 -0.022 0.000 0.818 36 L CB 1.832 43.870 42.059 -0.036 0.000 1.337 36 L HN 0.293 nan 8.230 nan 0.000 0.438 37 V N 1.832 121.734 119.914 -0.019 0.000 2.733 37 V HA 0.489 4.609 4.120 0.000 0.000 0.306 37 V C -0.518 175.565 176.094 -0.019 0.000 1.084 37 V CA -0.389 61.901 62.300 -0.016 0.000 0.905 37 V CB 2.405 34.223 31.823 -0.009 0.000 1.010 37 V HN 0.475 nan 8.190 nan 0.000 0.424 38 L N 3.380 124.590 121.223 -0.022 0.000 2.319 38 L HA 0.902 5.242 4.340 0.000 0.000 0.267 38 L C 0.026 176.886 176.870 -0.017 0.000 1.011 38 L CA -0.614 54.213 54.840 -0.023 0.000 0.818 38 L CB 2.519 44.559 42.059 -0.031 0.000 1.316 38 L HN 0.766 nan 8.230 nan 0.000 0.432 39 T N -1.757 112.787 114.554 -0.016 0.000 2.893 39 T HA 0.834 5.184 4.350 0.000 0.000 0.291 39 T C -0.309 174.385 174.700 -0.009 0.000 1.028 39 T CA -0.687 61.402 62.100 -0.017 0.000 0.995 39 T CB 2.161 71.017 68.868 -0.021 0.000 1.051 39 T HN 0.831 nan 8.240 nan 0.000 0.470 40 G N 0.705 109.501 108.800 -0.006 0.000 2.642 40 G HA2 0.672 4.633 3.960 0.000 0.000 0.293 40 G HA3 0.672 4.633 3.960 0.000 0.000 0.293 40 G C -2.100 172.840 174.900 0.067 0.000 1.341 40 G CA -0.900 44.213 45.100 0.022 0.000 0.916 40 G HN 0.779 nan 8.290 nan 0.000 0.474 41 F N 0.846 120.736 119.950 -0.100 0.000 2.540 41 F HA 0.565 5.092 4.527 0.000 0.000 0.317 41 F C 0.616 176.354 175.800 -0.104 0.000 1.104 41 F CA -0.260 57.667 58.000 -0.122 0.000 0.913 41 F CB 2.090 41.017 39.000 -0.122 0.000 1.170 41 F HN 0.861 nan 8.300 nan 0.000 0.450 42 D N 2.770 122.689 120.400 -0.801 0.000 4.372 42 D HA -0.318 4.322 4.640 0.000 0.000 0.169 42 D C -0.100 175.969 176.300 -0.385 0.000 0.680 42 D CA 2.078 55.606 54.000 -0.787 0.000 1.152 42 D CB -0.651 39.361 40.800 -1.313 0.000 0.585 42 D HN 0.778 nan 8.370 nan 0.000 0.493 43 R N 0.923 121.216 120.500 -0.344 0.000 2.605 43 R HA 0.249 4.589 4.340 0.000 0.000 0.271 43 R C 0.929 177.151 176.300 -0.130 0.000 1.418 43 R CA -0.077 55.908 56.100 -0.191 0.000 1.102 43 R CB -0.294 29.912 30.300 -0.158 0.000 1.131 43 R HN 0.383 nan 8.270 nan 0.000 0.554 44 L N 1.003 122.162 121.223 -0.106 0.000 2.179 44 L HA -0.082 4.259 4.340 0.000 0.000 0.208 44 L C 2.478 179.321 176.870 -0.046 0.000 1.096 44 L CA 0.564 55.364 54.840 -0.067 0.000 0.779 44 L CB -0.338 41.686 42.059 -0.057 0.000 0.922 44 L HN 0.442 nan 8.230 nan 0.000 0.443 45 R N 0.562 121.034 120.500 -0.047 0.000 2.096 45 R HA -0.194 4.146 4.340 0.000 0.000 0.240 45 R C 2.180 178.464 176.300 -0.027 0.000 1.139 45 R CA 1.620 57.700 56.100 -0.033 0.000 0.952 45 R CB -0.920 29.359 30.300 -0.035 0.000 0.854 45 R HN 0.240 nan 8.270 nan 0.000 0.436 46 L N 1.061 122.264 121.223 -0.034 0.000 1.932 46 L HA -0.155 4.185 4.340 0.000 0.000 0.217 46 L C 2.285 179.150 176.870 -0.009 0.000 1.077 46 L CA 1.751 56.576 54.840 -0.025 0.000 0.765 46 L CB -0.896 41.141 42.059 -0.037 0.000 0.888 46 L HN 0.137 nan 8.230 nan 0.000 0.433 47 I N -0.572 119.992 120.570 -0.010 0.000 2.161 47 I HA -0.440 3.730 4.170 0.000 0.000 0.246 47 I C 2.623 178.751 176.117 0.019 0.000 1.048 47 I CA 1.803 63.111 61.300 0.012 0.000 1.314 47 I CB -0.921 37.081 38.000 0.002 0.000 1.014 47 I HN 0.555 nan 8.210 nan 0.000 0.418 48 Q N 1.211 121.012 119.800 0.002 0.000 2.062 48 Q HA -0.276 4.064 4.340 0.000 0.000 0.209 48 Q C 2.295 178.303 176.000 0.013 0.000 0.996 48 Q CA 1.974 57.778 55.803 0.002 0.000 0.859 48 Q CB -0.508 28.226 28.738 -0.007 0.000 0.920 48 Q HN 0.453 nan 8.270 nan 0.000 0.415 49 R N 0.104 120.612 120.500 0.013 0.000 2.073 49 R HA -0.106 4.234 4.340 0.000 0.000 0.234 49 R C 2.488 178.817 176.300 0.048 0.000 1.134 49 R CA 1.452 57.565 56.100 0.020 0.000 0.952 49 R CB -0.525 29.781 30.300 0.009 0.000 0.850 49 R HN 0.380 nan 8.270 nan 0.000 0.433 50 I N 0.842 121.451 120.570 0.064 0.000 2.142 50 I HA -0.271 3.899 4.170 0.000 0.000 0.240 50 I C 2.409 178.679 176.117 0.255 0.000 1.078 50 I CA 1.977 63.357 61.300 0.133 0.000 1.343 50 I CB -0.825 37.242 38.000 0.111 0.000 1.046 50 I HN 0.319 nan 8.210 nan 0.000 0.405 51 T N -2.255 112.394 114.554 0.158 0.000 3.077 51 T HA -0.228 4.123 4.350 0.000 0.000 0.269 51 T C 1.540 176.238 174.700 -0.003 0.000 1.146 51 T CA 1.298 63.423 62.100 0.042 0.000 1.091 51 T CB -0.506 68.352 68.868 -0.016 0.000 0.892 51 T HN 0.375 nan 8.240 nan 0.000 0.533 52 D N 0.949 121.375 120.400 0.043 0.000 2.312 52 D HA -0.068 4.573 4.640 0.000 0.000 0.211 52 D C 1.633 177.952 176.300 0.033 0.000 0.964 52 D CA 0.437 54.450 54.000 0.022 0.000 0.877 52 D CB -0.016 40.799 40.800 0.026 0.000 0.924 52 D HN 0.245 nan 8.370 nan 0.000 0.515 53 R N 0.145 120.701 120.500 0.092 0.000 2.335 53 R HA 0.221 4.561 4.340 0.000 0.000 0.223 53 R C 0.437 176.780 176.300 0.072 0.000 0.940 53 R CA -0.127 56.050 56.100 0.128 0.000 1.086 53 R CB -0.107 30.336 30.300 0.239 0.000 1.073 53 R HN 0.296 nan 8.270 nan 0.000 0.504 54 L N 1.598 122.768 121.223 -0.089 0.000 2.439 54 L HA 0.225 4.566 4.340 0.000 0.000 0.259 54 L C -0.680 176.132 176.870 -0.096 0.000 1.129 54 L CA -1.876 52.839 54.840 -0.208 0.000 0.803 54 L CB 0.589 42.427 42.059 -0.369 0.000 1.161 54 L HN -0.128 nan 8.230 nan 0.000 0.462 55 P HA -0.162 nan 4.420 nan 0.000 0.217 55 P C 0.049 177.324 177.300 -0.042 0.000 1.151 55 P CA 1.280 64.353 63.100 -0.045 0.000 0.849 55 P CB 0.290 31.967 31.700 -0.039 0.000 0.787 56 A N -1.152 121.634 122.820 -0.058 0.000 2.485 56 A HA 0.624 4.944 4.320 0.000 0.000 0.292 56 A C -0.991 176.562 177.584 -0.052 0.000 1.147 56 A CA -0.714 51.296 52.037 -0.044 0.000 0.750 56 A CB 1.206 20.184 19.000 -0.037 0.000 1.331 56 A HN -0.188 nan 8.150 nan 0.000 0.419 57 K N 0.531 120.908 120.400 -0.037 0.000 2.234 57 K HA 0.672 4.993 4.320 0.000 0.000 0.277 57 K C -0.398 176.181 176.600 -0.034 0.000 1.038 57 K CA 0.306 56.571 56.287 -0.036 0.000 0.888 57 K CB 1.613 34.099 32.500 -0.024 0.000 1.091 57 K HN 0.870 nan 8.250 nan 0.000 0.467 58 A N 4.074 126.870 122.820 -0.041 0.000 2.365 58 A HA 0.670 4.990 4.320 0.000 0.000 0.318 58 A C -2.462 175.105 177.584 -0.028 0.000 1.091 58 A CA -1.791 50.225 52.037 -0.035 0.000 0.763 58 A CB 0.580 19.553 19.000 -0.045 0.000 1.248 58 A HN 0.570 nan 8.150 nan 0.000 0.442 59 P HA 0.301 nan 4.420 nan 0.000 0.272 59 P C -1.030 176.260 177.300 -0.016 0.000 1.223 59 P CA -0.060 63.031 63.100 -0.015 0.000 0.784 59 P CB 0.692 32.386 31.700 -0.010 0.000 0.923 60 L N 2.831 124.046 121.223 -0.013 0.000 2.313 60 L HA 0.491 4.832 4.340 0.000 0.000 0.283 60 L C 0.411 177.275 176.870 -0.010 0.000 1.013 60 L CA -0.589 54.243 54.840 -0.014 0.000 0.816 60 L CB 1.078 43.128 42.059 -0.015 0.000 1.236 60 L HN 0.372 nan 8.230 nan 0.000 0.419 61 L N 1.761 122.978 121.223 -0.011 0.000 2.333 61 L HA 0.527 4.868 4.340 0.000 0.000 0.269 61 L C 0.229 177.083 176.870 -0.027 0.000 1.010 61 L CA -0.707 54.129 54.840 -0.006 0.000 0.818 61 L CB 2.627 44.688 42.059 0.003 0.000 1.306 61 L HN 0.586 nan 8.230 nan 0.000 0.430 62 E N 1.960 122.135 120.200 -0.041 0.000 2.266 62 E HA 0.504 4.854 4.350 0.000 0.000 0.277 62 E C -1.580 174.864 176.600 -0.261 0.000 1.018 62 E CA -0.655 55.665 56.400 -0.134 0.000 0.840 62 E CB 1.641 31.255 29.700 -0.143 0.000 1.082 62 E HN 0.381 nan 8.360 nan 0.000 0.395 63 L N 4.524 125.582 121.223 -0.274 0.000 2.596 63 L HA 0.313 4.653 4.340 0.000 0.000 0.265 63 L C -1.926 174.846 176.870 -0.164 0.000 0.962 63 L CA -0.444 54.246 54.840 -0.249 0.000 0.891 63 L CB 1.889 43.899 42.059 -0.081 0.000 1.248 63 L HN 0.474 nan 8.230 nan 0.000 0.410 64 D N 3.482 123.780 120.400 -0.169 0.000 2.454 64 D HA 0.231 4.871 4.640 0.000 0.000 0.225 64 D C 1.312 177.580 176.300 -0.052 0.000 1.081 64 D CA -0.025 53.945 54.000 -0.049 0.000 0.864 64 D CB 1.510 42.404 40.800 0.156 0.000 1.040 64 D HN 0.422 nan 8.370 nan 0.000 0.517 65 V N 2.332 122.160 119.914 -0.143 0.000 2.527 65 V HA -0.280 3.840 4.120 0.000 0.000 0.255 65 V C 1.567 177.610 176.094 -0.085 0.000 1.081 65 V CA 1.570 63.830 62.300 -0.066 0.000 1.092 65 V CB -0.830 30.963 31.823 -0.051 0.000 0.673 65 V HN 0.542 nan 8.190 nan 0.000 0.470 66 Q N 0.711 120.387 119.800 -0.206 0.000 2.482 66 Q HA 0.106 4.446 4.340 0.000 0.000 0.209 66 Q C 0.781 176.789 176.000 0.013 0.000 0.961 66 Q CA 0.275 55.928 55.803 -0.250 0.000 0.945 66 Q CB -0.094 28.476 28.738 -0.279 0.000 1.012 66 Q HN 0.867 nan 8.270 nan 0.000 0.515 67 N N 0.327 119.077 118.700 0.082 0.000 2.426 67 N HA 0.000 4.740 4.740 0.000 0.000 0.275 67 N C 0.377 175.963 175.510 0.126 0.000 1.019 67 N CA -0.178 52.959 53.050 0.145 0.000 0.941 67 N CB 1.070 39.756 38.487 0.332 0.000 1.123 67 N HN -0.093 nan 8.380 nan 0.000 0.486 68 E N 2.277 122.524 120.200 0.078 0.000 2.047 68 E HA -0.182 4.168 4.350 0.000 0.000 0.191 68 E C 0.848 177.464 176.600 0.026 0.000 0.987 68 E CA 1.653 58.091 56.400 0.063 0.000 0.799 68 E CB 0.203 29.930 29.700 0.046 0.000 0.752 68 E HN 0.636 nan 8.360 nan 0.000 0.449 69 E N -0.364 119.808 120.200 -0.047 0.000 2.031 69 E HA -0.172 4.178 4.350 0.000 0.000 0.193 69 E C 2.086 178.654 176.600 -0.053 0.000 0.994 69 E CA 1.482 57.825 56.400 -0.093 0.000 0.800 69 E CB -0.480 29.099 29.700 -0.201 0.000 0.752 69 E HN 0.399 nan 8.360 nan 0.000 0.447 70 H N -0.276 118.812 119.070 0.029 0.000 2.460 70 H HA -0.103 4.453 4.556 0.000 0.000 0.297 70 H C 1.761 177.103 175.328 0.023 0.000 1.103 70 H CA 0.924 56.988 56.048 0.027 0.000 1.292 70 H CB -0.024 29.758 29.762 0.033 0.000 1.376 70 H HN 0.084 nan 8.280 nan 0.000 0.531 71 L N -0.042 121.264 121.223 0.137 0.000 2.162 71 L HA 0.093 4.433 4.340 0.000 0.000 0.205 71 L C 2.604 179.506 176.870 0.053 0.000 1.086 71 L CA 1.160 56.051 54.840 0.085 0.000 0.778 71 L CB -1.196 40.913 42.059 0.083 0.000 0.928 71 L HN 0.141 nan 8.230 nan 0.000 0.446 72 A N -0.265 122.581 122.820 0.043 0.000 1.930 72 A HA -0.171 4.150 4.320 0.000 0.000 0.217 72 A C 2.462 180.060 177.584 0.024 0.000 1.175 72 A CA 2.002 54.054 52.037 0.026 0.000 0.627 72 A CB -0.419 18.590 19.000 0.015 0.000 0.815 72 A HN 0.543 nan 8.150 nan 0.000 0.443 73 S N -0.746 114.973 115.700 0.031 0.000 2.439 73 S HA 0.068 4.538 4.470 0.000 0.000 0.224 73 S C 1.858 176.482 174.600 0.040 0.000 1.029 73 S CA 0.659 58.878 58.200 0.032 0.000 0.946 73 S CB -0.683 62.537 63.200 0.033 0.000 0.797 73 S HN 0.395 nan 8.310 nan 0.000 0.504 74 L N 1.315 122.570 121.223 0.054 0.000 2.113 74 L HA -0.329 4.011 4.340 0.000 0.000 0.221 74 L C 2.905 179.790 176.870 0.024 0.000 1.084 74 L CA 1.917 56.784 54.840 0.044 0.000 0.787 74 L CB -0.854 41.230 42.059 0.041 0.000 0.893 74 L HN 0.557 nan 8.230 nan 0.000 0.440 75 A N -0.528 122.302 122.820 0.017 0.000 1.845 75 A HA -0.159 4.161 4.320 0.000 0.000 0.215 75 A C 2.276 179.867 177.584 0.013 0.000 1.195 75 A CA 1.724 53.766 52.037 0.009 0.000 0.616 75 A CB -1.415 17.589 19.000 0.007 0.000 0.832 75 A HN 0.511 nan 8.150 nan 0.000 0.443 76 G N -1.073 107.736 108.800 0.016 0.000 2.470 76 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 76 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 76 G C 1.662 176.571 174.900 0.016 0.000 1.121 76 G CA 0.792 45.901 45.100 0.015 0.000 0.766 76 G HN 0.552 nan 8.290 nan 0.000 0.553 77 R N -0.604 119.908 120.500 0.020 0.000 2.193 77 R HA 0.102 4.442 4.340 0.000 0.000 0.213 77 R C 2.258 178.567 176.300 0.014 0.000 1.055 77 R CA 0.555 56.667 56.100 0.021 0.000 0.995 77 R CB 0.033 30.352 30.300 0.032 0.000 0.893 77 R HN 0.359 nan 8.270 nan 0.000 0.459 78 V N -0.439 119.482 119.914 0.011 0.000 2.575 78 V HA -0.081 4.040 4.120 0.000 0.000 0.242 78 V C 1.803 177.901 176.094 0.006 0.000 1.045 78 V CA 1.437 63.741 62.300 0.007 0.000 1.065 78 V CB 0.085 31.911 31.823 0.004 0.000 0.717 78 V HN 0.229 nan 8.190 nan 0.000 0.467 79 T N 1.382 115.941 114.554 0.008 0.000 2.996 79 T HA -0.160 4.190 4.350 0.000 0.000 0.271 79 T C 1.575 176.279 174.700 0.007 0.000 1.126 79 T CA 1.716 63.820 62.100 0.008 0.000 1.103 79 T CB -0.170 68.704 68.868 0.010 0.000 0.870 79 T HN 0.799 nan 8.240 nan 0.000 0.528 80 E N 0.445 120.649 120.200 0.007 0.000 2.447 80 E HA 0.397 4.747 4.350 0.000 0.000 0.204 80 E C 1.759 178.362 176.600 0.005 0.000 0.977 80 E CA 0.534 56.938 56.400 0.007 0.000 0.950 80 E CB -0.429 29.276 29.700 0.008 0.000 0.975 80 E HN 0.279 nan 8.360 nan 0.000 0.496 81 A N 1.359 124.182 122.820 0.005 0.000 2.095 81 A HA 0.246 4.566 4.320 0.000 0.000 0.212 81 A C 2.001 179.585 177.584 0.001 0.000 1.162 81 A CA 0.736 52.775 52.037 0.002 0.000 0.753 81 A CB -0.533 18.468 19.000 0.002 0.000 0.840 81 A HN 0.434 nan 8.150 nan 0.000 0.468 82 I N -4.563 116.008 120.570 0.002 0.000 4.018 82 I HA 0.540 4.710 4.170 0.000 0.000 0.337 82 I C 0.765 176.884 176.117 0.002 0.000 1.327 82 I CA 0.187 61.487 61.300 0.001 0.000 1.100 82 I CB -0.092 37.909 38.000 0.002 0.000 1.025 82 I HN 0.300 nan 8.210 nan 0.000 0.396 83 G N 1.767 110.569 108.800 0.003 0.000 2.663 83 G HA2 0.131 4.091 3.960 0.000 0.000 0.686 83 G HA3 0.131 4.091 3.960 0.000 0.000 0.686 83 G C -0.261 174.642 174.900 0.005 0.000 1.246 83 G CA -0.548 44.554 45.100 0.004 0.000 0.795 83 G HN 0.759 nan 8.290 nan 0.000 0.627 84 A N 0.124 122.947 122.820 0.005 0.000 2.498 84 A HA 0.699 5.019 4.320 0.000 0.000 0.239 84 A C 2.072 179.659 177.584 0.006 0.000 1.068 84 A CA 1.966 54.006 52.037 0.006 0.000 0.766 84 A CB 0.056 19.059 19.000 0.005 0.000 1.003 84 A HN 2.958 nan 8.150 nan 0.000 0.497 85 G N 1.724 110.529 108.800 0.007 0.000 2.166 85 G HA2 -0.242 3.719 3.960 0.000 0.000 0.260 85 G HA3 -0.242 3.719 3.960 0.000 0.000 0.260 85 G C 0.120 175.024 174.900 0.008 0.000 0.986 85 G CA 0.442 45.547 45.100 0.008 0.000 0.683 85 G HN 0.832 nan 8.290 nan 0.000 0.527 86 N N 0.357 119.062 118.700 0.008 0.000 2.430 86 N HA 0.535 5.276 4.740 0.000 0.000 0.292 86 N C 0.066 175.581 175.510 0.009 0.000 1.051 86 N CA -0.021 53.033 53.050 0.007 0.000 0.917 86 N CB 1.350 39.840 38.487 0.006 0.000 1.164 86 N HN 0.376 nan 8.380 nan 0.000 0.484 87 K N 0.992 121.397 120.400 0.009 0.000 2.350 87 K HA 0.541 4.861 4.320 0.000 0.000 0.241 87 K C -0.337 176.268 176.600 0.007 0.000 0.994 87 K CA -0.696 55.597 56.287 0.010 0.000 0.839 87 K CB 1.965 34.474 32.500 0.016 0.000 1.244 87 K HN 0.227 nan 8.250 nan 0.000 0.443 88 L N 1.438 122.664 121.223 0.004 0.000 2.375 88 L HA 0.152 4.493 4.340 0.000 0.000 0.271 88 L C 0.465 177.337 176.870 0.003 0.000 1.107 88 L CA -0.133 54.708 54.840 0.001 0.000 0.806 88 L CB 0.768 42.824 42.059 -0.005 0.000 1.146 88 L HN 0.700 nan 8.230 nan 0.000 0.447 89 D N 0.904 121.307 120.400 0.006 0.000 2.380 89 D HA 0.162 4.802 4.640 0.000 0.000 0.212 89 D C 0.567 176.873 176.300 0.010 0.000 1.021 89 D CA 0.470 54.475 54.000 0.009 0.000 0.884 89 D CB 1.040 41.848 40.800 0.013 0.000 1.001 89 D HN 0.650 nan 8.370 nan 0.000 0.506 90 G N -0.436 108.370 108.800 0.010 0.000 2.672 90 G HA2 0.533 4.493 3.960 0.000 0.000 0.292 90 G HA3 0.533 4.493 3.960 0.000 0.000 0.292 90 G C -1.548 173.358 174.900 0.010 0.000 1.375 90 G CA -0.392 44.717 45.100 0.015 0.000 0.890 90 G HN -0.092 nan 8.290 nan 0.000 0.476 91 V N 0.760 120.685 119.914 0.018 0.000 2.509 91 V HA 0.342 4.462 4.120 0.000 0.000 0.289 91 V C -0.394 175.739 176.094 0.066 0.000 1.026 91 V CA -0.625 61.687 62.300 0.020 0.000 0.872 91 V CB 1.358 33.170 31.823 -0.019 0.000 1.017 91 V HN 0.612 nan 8.190 nan 0.000 0.436 92 V N 4.374 124.331 119.914 0.072 0.000 2.407 92 V HA 0.396 4.517 4.120 0.000 0.000 0.278 92 V C -0.014 176.166 176.094 0.143 0.000 1.037 92 V CA -0.443 61.922 62.300 0.108 0.000 0.900 92 V CB 1.374 33.239 31.823 0.070 0.000 0.983 92 V HN 0.846 nan 8.190 nan 0.000 0.459 93 H N 3.693 122.833 119.070 0.117 0.000 2.595 93 H HA 0.426 4.982 4.556 0.000 0.000 0.313 93 H C -0.559 174.833 175.328 0.106 0.000 1.023 93 H CA -0.257 55.871 56.048 0.133 0.000 1.218 93 H CB 1.667 31.591 29.762 0.271 0.000 1.403 93 H HN 0.571 nan 8.280 nan 0.000 0.477 94 S N 6.783 122.374 115.700 -0.182 0.000 2.617 94 S HA 0.304 4.774 4.470 0.000 0.000 0.237 94 S C 0.037 174.540 174.600 -0.161 0.000 1.142 94 S CA -0.395 57.760 58.200 -0.075 0.000 1.167 94 S CB -0.286 62.915 63.200 0.001 0.000 1.068 94 S HN 0.530 nan 8.310 nan 0.000 0.470 95 I N 1.660 121.997 120.570 -0.389 0.000 2.392 95 I HA 0.719 4.889 4.170 0.000 0.000 0.295 95 I C 0.532 176.651 176.117 0.003 0.000 0.985 95 I CA -0.535 60.612 61.300 -0.254 0.000 1.221 95 I CB 1.863 39.598 38.000 -0.441 0.000 1.366 95 I HN 0.376 nan 8.210 nan 0.000 0.467 96 G N 5.425 114.259 108.800 0.056 0.000 2.733 96 G HA2 0.612 4.572 3.960 0.000 0.000 0.297 96 G HA3 0.612 4.572 3.960 0.000 0.000 0.297 96 G C -1.948 173.074 174.900 0.203 0.000 1.452 96 G CA -0.327 44.852 45.100 0.132 0.000 0.940 96 G HN 0.386 nan 8.290 nan 0.000 0.547 97 F N 1.366 121.309 119.950 -0.011 0.000 2.744 97 F HA 0.856 5.383 4.527 0.000 0.000 0.311 97 F C -1.698 174.081 175.800 -0.036 0.000 1.144 97 F CA -1.404 56.581 58.000 -0.024 0.000 0.938 97 F CB 2.446 41.417 39.000 -0.047 0.000 1.292 97 F HN 0.709 nan 8.300 nan 0.000 0.444 98 M N 6.714 125.499 119.600 -1.358 0.000 2.437 98 M HA 0.350 4.831 4.480 0.000 0.000 0.203 98 M C -2.914 172.755 176.300 -1.052 0.000 0.957 98 M CA -1.401 53.283 55.300 -1.026 0.000 0.872 98 M CB 1.285 33.607 32.600 -0.462 0.000 2.556 98 M HN 0.275 nan 8.290 nan 0.000 0.428 99 P HA 0.011 nan 4.420 nan 0.000 0.267 99 P C -0.145 177.018 177.300 -0.229 0.000 1.201 99 P CA 0.332 63.198 63.100 -0.390 0.000 0.775 99 P CB 0.484 32.090 31.700 -0.157 0.000 0.854 100 Q N 0.311 120.051 119.800 -0.099 0.000 2.404 100 Q HA -0.190 4.150 4.340 0.000 0.000 0.214 100 Q C 1.798 177.769 176.000 -0.049 0.000 0.992 100 Q CA 2.213 57.983 55.803 -0.055 0.000 0.899 100 Q CB -0.728 28.004 28.738 -0.009 0.000 0.921 100 Q HN 0.674 nan 8.270 nan 0.000 0.453 101 T N -2.351 112.158 114.554 -0.074 0.000 2.639 101 T HA -0.117 4.234 4.350 0.000 0.000 0.261 101 T C 1.898 176.588 174.700 -0.017 0.000 1.053 101 T CA 1.143 63.209 62.100 -0.057 0.000 1.158 101 T CB -0.861 67.942 68.868 -0.110 0.000 0.863 101 T HN 0.376 nan 8.240 nan 0.000 0.413 102 G N 0.806 109.571 108.800 -0.058 0.000 2.679 102 G HA2 0.192 4.152 3.960 0.000 0.000 0.212 102 G HA3 0.192 4.152 3.960 0.000 0.000 0.212 102 G C 0.530 175.480 174.900 0.084 0.000 1.137 102 G CA -0.130 45.045 45.100 0.125 0.000 0.787 102 G HN 0.345 nan 8.290 nan 0.000 0.534 103 M N 0.381 119.966 119.600 -0.025 0.000 2.207 103 M HA 0.441 4.921 4.480 0.000 0.000 0.311 103 M C 1.858 178.162 176.300 0.007 0.000 1.127 103 M CA 0.011 55.280 55.300 -0.052 0.000 1.181 103 M CB 1.007 33.570 32.600 -0.061 0.000 1.409 103 M HN -0.000 nan 8.290 nan 0.000 0.461 104 G N 2.675 111.478 108.800 0.005 0.000 2.469 104 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 104 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 104 G C 1.434 176.356 174.900 0.037 0.000 1.150 104 G CA 1.253 46.374 45.100 0.035 0.000 0.763 104 G HN 0.844 nan 8.290 nan 0.000 0.561 105 I N 1.060 121.647 120.570 0.030 0.000 2.280 105 I HA -0.270 3.900 4.170 0.000 0.000 0.226 105 I C 0.749 176.887 176.117 0.035 0.000 0.970 105 I CA 1.667 62.985 61.300 0.030 0.000 1.279 105 I CB -0.438 37.576 38.000 0.024 0.000 0.984 105 I HN 0.178 nan 8.210 nan 0.000 0.382 106 N N 1.168 119.891 118.700 0.039 0.000 2.467 106 N HA 0.284 5.024 4.740 0.000 0.000 0.262 106 N C -2.480 173.072 175.510 0.069 0.000 1.234 106 N CA -1.008 52.072 53.050 0.049 0.000 0.952 106 N CB -0.085 38.429 38.487 0.045 0.000 1.158 106 N HN 0.193 nan 8.380 nan 0.000 0.463 107 P HA 0.027 nan 4.420 nan 0.000 0.269 107 P C 0.289 177.670 177.300 0.136 0.000 1.209 107 P CA -0.160 62.990 63.100 0.082 0.000 0.776 107 P CB 0.366 32.116 31.700 0.083 0.000 0.876 108 F N 1.914 121.811 119.950 -0.089 0.000 2.115 108 F HA -0.285 4.243 4.527 0.000 0.000 0.300 108 F C 1.548 177.501 175.800 0.254 0.000 1.092 108 F CA 1.754 59.717 58.000 -0.063 0.000 1.245 108 F CB -0.193 38.556 39.000 -0.418 0.000 0.995 108 F HN 0.205 nan 8.300 nan 0.000 0.481 109 F N 0.487 120.588 119.950 0.252 0.000 2.234 109 F HA -0.051 4.476 4.527 0.000 0.000 0.296 109 F C 1.888 177.739 175.800 0.085 0.000 1.089 109 F CA 1.042 59.140 58.000 0.164 0.000 1.343 109 F CB -1.381 37.716 39.000 0.162 0.000 1.040 109 F HN -0.079 nan 8.300 nan 0.000 0.498 110 D N 0.312 120.871 120.400 0.264 0.000 2.379 110 D HA 0.147 4.787 4.640 0.000 0.000 0.243 110 D C 0.429 176.767 176.300 0.063 0.000 1.088 110 D CA 0.340 54.424 54.000 0.139 0.000 0.925 110 D CB -0.221 40.647 40.800 0.112 0.000 0.888 110 D HN 0.122 nan 8.370 nan 0.000 0.529 111 A N 1.458 124.298 122.820 0.034 0.000 2.317 111 A HA 0.556 4.876 4.320 0.000 0.000 0.327 111 A C -2.196 175.288 177.584 -0.166 0.000 1.178 111 A CA -1.343 50.635 52.037 -0.098 0.000 0.817 111 A CB 0.922 19.803 19.000 -0.198 0.000 1.189 111 A HN -0.052 nan 8.150 nan 0.000 0.489 112 P HA 0.127 nan 4.420 nan 0.000 0.278 112 P C -0.081 177.095 177.300 -0.208 0.000 1.258 112 P CA -0.206 62.815 63.100 -0.131 0.000 0.811 112 P CB 0.733 32.381 31.700 -0.086 0.000 1.063 113 Y N 1.645 121.799 120.300 -0.244 0.000 2.314 113 Y HA -0.063 4.487 4.550 0.000 0.000 0.293 113 Y C 2.541 178.312 175.900 -0.214 0.000 1.129 113 Y CA 1.874 59.809 58.100 -0.276 0.000 1.201 113 Y CB -1.030 37.311 38.460 -0.198 0.000 0.999 113 Y HN 0.463 nan 8.280 nan 0.000 0.541 114 A N 0.253 122.959 122.820 -0.190 0.000 1.927 114 A HA -0.252 4.068 4.320 0.000 0.000 0.220 114 A C 1.872 179.292 177.584 -0.272 0.000 1.185 114 A CA 2.352 54.269 52.037 -0.199 0.000 0.639 114 A CB -0.810 18.139 19.000 -0.086 0.000 0.820 114 A HN 0.519 nan 8.150 nan 0.000 0.451 115 D N -0.868 119.371 120.400 -0.267 0.000 2.234 115 D HA 0.001 4.641 4.640 0.000 0.000 0.205 115 D C 1.900 177.981 176.300 -0.366 0.000 0.962 115 D CA 1.078 54.925 54.000 -0.256 0.000 0.855 115 D CB -0.219 40.454 40.800 -0.212 0.000 0.951 115 D HN 0.259 nan 8.370 nan 0.000 0.500 116 V N 0.363 119.954 119.914 -0.538 0.000 2.719 116 V HA -0.096 4.024 4.120 0.000 0.000 0.252 116 V C 2.413 178.172 176.094 -0.558 0.000 1.065 116 V CA 1.257 63.190 62.300 -0.612 0.000 1.086 116 V CB -0.084 31.175 31.823 -0.940 0.000 0.700 116 V HN 0.163 nan 8.190 nan 0.000 0.467 117 S N 0.113 115.346 115.700 -0.779 0.000 2.414 117 S HA -0.180 4.290 4.470 0.000 0.000 0.227 117 S C 2.062 176.507 174.600 -0.259 0.000 1.022 117 S CA 1.626 59.428 58.200 -0.663 0.000 0.958 117 S CB -0.095 62.581 63.200 -0.873 0.000 0.797 117 S HN 0.527 nan 8.310 nan 0.000 0.493 118 K N 1.101 121.375 120.400 -0.210 0.000 2.026 118 K HA 0.033 4.353 4.320 0.000 0.000 0.208 118 K C 2.010 178.616 176.600 0.010 0.000 1.048 118 K CA 1.887 58.150 56.287 -0.040 0.000 0.929 118 K CB -1.278 31.216 32.500 -0.010 0.000 0.713 118 K HN 0.347 nan 8.250 nan 0.000 0.439 119 G N 1.121 109.869 108.800 -0.087 0.000 2.484 119 G HA2 -0.228 3.732 3.960 0.000 0.000 0.215 119 G HA3 -0.228 3.732 3.960 0.000 0.000 0.215 119 G C 1.625 176.546 174.900 0.035 0.000 1.219 119 G CA 1.220 46.282 45.100 -0.062 0.000 0.791 119 G HN 0.332 nan 8.290 nan 0.000 0.550 120 I N 0.365 120.950 120.570 0.025 0.000 2.194 120 I HA -0.277 3.894 4.170 0.000 0.000 0.246 120 I C 2.596 178.833 176.117 0.200 0.000 1.093 120 I CA 1.567 62.927 61.300 0.101 0.000 1.355 120 I CB -0.405 37.641 38.000 0.076 0.000 1.046 120 I HN 0.221 nan 8.210 nan 0.000 0.413 121 H N 1.505 120.602 119.070 0.046 0.000 2.319 121 H HA -0.142 4.414 4.556 0.000 0.000 0.299 121 H C 2.114 177.546 175.328 0.172 0.000 1.092 121 H CA 1.915 58.018 56.048 0.091 0.000 1.302 121 H CB -0.282 29.467 29.762 -0.021 0.000 1.373 121 H HN 0.287 nan 8.280 nan 0.000 0.497 122 I N -0.543 120.118 120.570 0.153 0.000 2.439 122 I HA -0.169 4.001 4.170 0.000 0.000 0.251 122 I C 2.290 178.509 176.117 0.170 0.000 1.139 122 I CA 1.026 62.359 61.300 0.055 0.000 1.438 122 I CB -0.072 37.936 38.000 0.014 0.000 1.085 122 I HN 0.158 nan 8.210 nan 0.000 0.427 123 S N 0.399 116.211 115.700 0.188 0.000 2.371 123 S HA 0.127 4.597 4.470 0.000 0.000 0.219 123 S C 2.022 176.745 174.600 0.205 0.000 1.040 123 S CA 0.949 59.273 58.200 0.206 0.000 0.958 123 S CB 0.032 63.317 63.200 0.142 0.000 0.860 123 S HN 0.466 nan 8.310 nan 0.000 0.487 124 A N -0.084 122.848 122.820 0.187 0.000 1.963 124 A HA 0.256 4.576 4.320 0.000 0.000 0.207 124 A C 1.860 179.554 177.584 0.182 0.000 1.243 124 A CA 0.320 52.448 52.037 0.151 0.000 0.728 124 A CB -0.899 18.189 19.000 0.147 0.000 0.895 124 A HN 0.436 nan 8.150 nan 0.000 0.467 125 Y N 2.421 122.802 120.300 0.134 0.000 2.181 125 Y HA -0.259 4.291 4.550 0.000 0.000 0.288 125 Y C 2.881 178.870 175.900 0.148 0.000 1.146 125 Y CA 2.028 60.209 58.100 0.134 0.000 1.164 125 Y CB -0.308 38.241 38.460 0.148 0.000 0.982 125 Y HN 0.430 nan 8.280 nan 0.000 0.515 126 S N -0.802 115.036 115.700 0.231 0.000 2.387 126 S HA -0.344 4.126 4.470 0.000 0.000 0.230 126 S C 1.954 176.545 174.600 -0.015 0.000 1.035 126 S CA 1.461 59.753 58.200 0.153 0.000 1.014 126 S CB -1.523 61.861 63.200 0.307 0.000 0.836 126 S HN 0.630 nan 8.310 nan 0.000 0.466 127 Y N 2.978 123.090 120.300 -0.313 0.000 2.081 127 Y HA -0.141 4.409 4.550 0.000 0.000 0.280 127 Y C 2.773 178.522 175.900 -0.251 0.000 1.163 127 Y CA 1.178 58.997 58.100 -0.468 0.000 1.135 127 Y CB -1.187 37.009 38.460 -0.440 0.000 0.970 127 Y HN 0.327 nan 8.280 nan 0.000 0.498 128 A N -0.344 122.363 122.820 -0.187 0.000 1.883 128 A HA -0.256 4.065 4.320 0.000 0.000 0.217 128 A C 2.473 179.877 177.584 -0.300 0.000 1.186 128 A CA 2.797 54.679 52.037 -0.258 0.000 0.624 128 A CB -1.434 17.408 19.000 -0.265 0.000 0.822 128 A HN 0.624 nan 8.150 nan 0.000 0.444 129 S N -0.255 115.248 115.700 -0.328 0.000 2.356 129 S HA -0.184 4.286 4.470 0.000 0.000 0.223 129 S C 2.039 176.551 174.600 -0.146 0.000 1.032 129 S CA 1.726 59.797 58.200 -0.215 0.000 1.005 129 S CB -0.663 62.451 63.200 -0.143 0.000 0.867 129 S HN 0.484 nan 8.310 nan 0.000 0.449 130 M N 1.655 121.174 119.600 -0.135 0.000 2.149 130 M HA -0.098 4.382 4.480 0.000 0.000 0.261 130 M C 2.716 178.908 176.300 -0.181 0.000 1.064 130 M CA 1.629 56.866 55.300 -0.105 0.000 1.102 130 M CB -0.937 31.639 32.600 -0.040 0.000 1.369 130 M HN 0.597 nan 8.290 nan 0.000 0.408 131 A N 0.302 122.949 122.820 -0.288 0.000 1.855 131 A HA -0.180 4.140 4.320 0.000 0.000 0.215 131 A C 2.193 179.629 177.584 -0.246 0.000 1.191 131 A CA 1.663 53.512 52.037 -0.313 0.000 0.613 131 A CB -0.683 18.082 19.000 -0.390 0.000 0.829 131 A HN 0.349 nan 8.150 nan 0.000 0.442 132 K N 0.177 120.455 120.400 -0.204 0.000 2.281 132 K HA -0.085 4.235 4.320 0.000 0.000 0.203 132 K C 1.877 178.408 176.600 -0.116 0.000 1.046 132 K CA 1.387 57.583 56.287 -0.151 0.000 0.938 132 K CB -0.309 32.122 32.500 -0.115 0.000 0.737 132 K HN 0.392 nan 8.250 nan 0.000 0.458 133 A N 0.704 123.460 122.820 -0.107 0.000 1.871 133 A HA 0.072 4.393 4.320 0.000 0.000 0.211 133 A C 2.105 179.646 177.584 -0.072 0.000 1.207 133 A CA 0.499 52.497 52.037 -0.065 0.000 0.620 133 A CB -0.211 18.766 19.000 -0.038 0.000 0.860 133 A HN 0.260 nan 8.150 nan 0.000 0.450 134 L N -0.625 120.540 121.223 -0.098 0.000 2.477 134 L HA 0.092 4.432 4.340 0.000 0.000 0.220 134 L C 2.117 178.909 176.870 -0.130 0.000 1.106 134 L CA -0.075 54.711 54.840 -0.089 0.000 0.851 134 L CB -0.151 41.865 42.059 -0.073 0.000 0.994 134 L HN 0.294 nan 8.230 nan 0.000 0.462 135 L N 1.345 122.433 121.223 -0.226 0.000 2.129 135 L HA -0.121 4.220 4.340 0.000 0.000 0.212 135 L C -0.492 176.180 176.870 -0.330 0.000 1.087 135 L CA 2.101 56.714 54.840 -0.378 0.000 0.757 135 L CB -1.225 40.444 42.059 -0.650 0.000 0.896 135 L HN 0.112 nan 8.230 nan 0.000 0.434 136 P HA -0.037 nan 4.420 nan 0.000 0.223 136 P C 1.120 178.475 177.300 0.093 0.000 1.151 136 P CA 1.176 64.344 63.100 0.113 0.000 0.787 136 P CB -0.039 31.721 31.700 0.100 0.000 0.788 137 I N -6.661 113.923 120.570 0.023 0.000 3.816 137 I HA 0.339 4.509 4.170 0.000 0.000 0.334 137 I C -0.003 176.122 176.117 0.014 0.000 1.551 137 I CA -0.174 61.141 61.300 0.025 0.000 1.153 137 I CB -0.265 37.742 38.000 0.011 0.000 1.197 137 I HN -0.262 nan 8.210 nan 0.000 0.439 138 M N 2.103 121.712 119.600 0.016 0.000 2.180 138 M HA 0.305 4.785 4.480 0.000 0.000 0.350 138 M C -0.013 176.311 176.300 0.040 0.000 1.125 138 M CA -0.257 55.047 55.300 0.007 0.000 1.031 138 M CB 1.202 33.782 32.600 -0.034 0.000 1.623 138 M HN 0.262 nan 8.290 nan 0.000 0.451 139 N N 5.003 123.719 118.700 0.026 0.000 2.395 139 N HA 0.165 4.905 4.740 0.000 0.000 0.246 139 N C -2.330 173.201 175.510 0.035 0.000 1.246 139 N CA -0.498 52.569 53.050 0.028 0.000 0.879 139 N CB 0.695 39.192 38.487 0.016 0.000 1.098 139 N HN 0.351 nan 8.380 nan 0.000 0.444 140 P HA 0.046 nan 4.420 nan 0.000 0.271 140 P C 0.202 177.513 177.300 0.018 0.000 1.244 140 P CA 0.100 63.221 63.100 0.035 0.000 0.793 140 P CB 0.155 31.869 31.700 0.022 0.000 0.984 141 G N -0.458 108.351 108.800 0.015 0.000 2.321 141 G HA2 -0.184 3.776 3.960 0.000 0.000 0.287 141 G HA3 -0.184 3.776 3.960 0.000 0.000 0.287 141 G C 0.625 175.525 174.900 0.001 0.000 1.018 141 G CA 0.271 45.370 45.100 -0.001 0.000 0.855 141 G HN 0.899 nan 8.290 nan 0.000 0.507 142 G N -1.387 107.420 108.800 0.013 0.000 2.543 142 G HA2 0.675 4.635 3.960 0.000 0.000 0.290 142 G HA3 0.675 4.635 3.960 0.000 0.000 0.290 142 G C -0.069 174.839 174.900 0.012 0.000 1.310 142 G CA 0.484 45.590 45.100 0.011 0.000 1.025 142 G HN 1.295 nan 8.290 nan 0.000 0.502 143 S N -1.075 114.633 115.700 0.014 0.000 2.619 143 S HA 0.573 5.043 4.470 0.000 0.000 0.280 143 S C -0.809 173.807 174.600 0.026 0.000 1.150 143 S CA -0.727 57.487 58.200 0.024 0.000 0.978 143 S CB 0.663 63.885 63.200 0.036 0.000 1.041 143 S HN 0.437 nan 8.310 nan 0.000 0.485 144 I N 3.879 124.467 120.570 0.030 0.000 2.460 144 I HA 0.720 4.890 4.170 0.000 0.000 0.298 144 I C -0.586 175.613 176.117 0.137 0.000 0.989 144 I CA -0.979 60.346 61.300 0.041 0.000 1.173 144 I CB 1.971 39.941 38.000 -0.051 0.000 1.338 144 I HN 0.435 nan 8.210 nan 0.000 0.456 145 V N 4.831 124.862 119.914 0.194 0.000 2.752 145 V HA 0.787 4.908 4.120 0.000 0.000 0.302 145 V C -0.455 175.805 176.094 0.278 0.000 1.133 145 V CA -0.028 62.400 62.300 0.213 0.000 0.919 145 V CB 1.799 33.692 31.823 0.117 0.000 1.026 145 V HN 0.855 nan 8.190 nan 0.000 0.429 146 G N 6.135 115.049 108.800 0.190 0.000 2.537 146 G HA2 0.674 4.635 3.960 0.000 0.000 0.323 146 G HA3 0.674 4.635 3.960 0.000 0.000 0.323 146 G C -0.809 174.113 174.900 0.037 0.000 1.207 146 G CA -0.980 44.199 45.100 0.132 0.000 0.976 146 G HN 0.590 nan 8.290 nan 0.000 0.487 147 M N 1.576 121.230 119.600 0.090 0.000 2.180 147 M HA 0.358 4.838 4.480 0.000 0.000 0.350 147 M C -0.951 175.372 176.300 0.038 0.000 1.125 147 M CA -0.829 54.501 55.300 0.050 0.000 1.031 147 M CB 1.174 33.823 32.600 0.082 0.000 1.623 147 M HN 0.530 nan 8.290 nan 0.000 0.451 148 D N 1.724 122.116 120.400 -0.013 0.000 2.392 148 D HA 0.603 5.243 4.640 0.000 0.000 0.246 148 D C -1.776 174.576 176.300 0.087 0.000 1.013 148 D CA -0.290 53.721 54.000 0.017 0.000 0.993 148 D CB 1.631 42.381 40.800 -0.083 0.000 1.219 148 D HN 0.354 nan 8.370 nan 0.000 0.538 149 F N 1.723 121.667 119.950 -0.010 0.000 3.094 149 F HA 0.198 4.725 4.527 0.000 0.000 0.385 149 F C -0.773 175.036 175.800 0.014 0.000 1.231 149 F CA -1.176 56.810 58.000 -0.022 0.000 1.207 149 F CB 0.274 39.248 39.000 -0.042 0.000 1.703 149 F HN 0.210 nan 8.300 nan 0.000 0.610 150 D N 6.674 127.296 120.400 0.370 0.000 7.826 150 D HA -0.141 4.499 4.640 0.000 0.000 0.145 150 D C -1.763 174.668 176.300 0.218 0.000 1.279 150 D CA 0.287 54.460 54.000 0.288 0.000 0.848 150 D CB 0.775 41.765 40.800 0.317 0.000 1.655 150 D HN 0.310 nan 8.370 nan 0.000 0.955 151 P HA 0.005 nan 4.420 nan 0.000 0.266 151 P C 1.033 178.372 177.300 0.065 0.000 1.381 151 P CA -0.037 63.119 63.100 0.093 0.000 0.940 151 P CB 0.161 31.920 31.700 0.098 0.000 1.435 152 S N 0.834 116.581 115.700 0.078 0.000 2.374 152 S HA -0.152 4.318 4.470 0.000 0.000 0.227 152 S C 1.131 175.741 174.600 0.018 0.000 1.037 152 S CA 0.511 58.743 58.200 0.054 0.000 1.024 152 S CB -0.766 62.475 63.200 0.069 0.000 0.861 152 S HN 0.292 nan 8.310 nan 0.000 0.456 153 R N 0.785 121.288 120.500 0.006 0.000 2.670 153 R HA 0.784 5.124 4.340 0.000 0.000 0.289 153 R C -0.836 175.440 176.300 -0.039 0.000 0.965 153 R CA -0.540 55.544 56.100 -0.026 0.000 0.899 153 R CB 1.577 31.856 30.300 -0.035 0.000 1.173 153 R HN 0.165 nan 8.270 nan 0.000 0.456 154 A N 4.573 127.349 122.820 -0.073 0.000 2.477 154 A HA 0.367 4.687 4.320 0.000 0.000 0.246 154 A C 0.333 177.862 177.584 -0.092 0.000 1.078 154 A CA -0.358 51.615 52.037 -0.105 0.000 0.770 154 A CB 0.047 18.940 19.000 -0.178 0.000 1.011 154 A HN 0.832 nan 8.150 nan 0.000 0.494 155 M N 3.296 122.848 119.600 -0.080 0.000 2.142 155 M HA 0.488 4.969 4.480 0.000 0.000 0.299 155 M C -2.814 173.458 176.300 -0.048 0.000 0.960 155 M CA -1.979 53.286 55.300 -0.059 0.000 0.920 155 M CB 1.951 34.518 32.600 -0.056 0.000 1.541 155 M HN 0.353 nan 8.290 nan 0.000 0.429 156 P HA 0.144 nan 4.420 nan 0.000 0.268 156 P C -0.025 177.281 177.300 0.011 0.000 1.208 156 P CA 0.391 63.466 63.100 -0.043 0.000 0.777 156 P CB 0.638 32.308 31.700 -0.048 0.000 0.875 157 A N 1.704 124.541 122.820 0.027 0.000 2.165 157 A HA -0.181 4.139 4.320 0.000 0.000 0.272 157 A C 0.041 177.709 177.584 0.140 0.000 1.398 157 A CA 0.930 53.004 52.037 0.063 0.000 0.726 157 A CB -2.810 16.224 19.000 0.057 0.000 1.179 157 A HN 0.779 nan 8.150 nan 0.000 0.327 158 Y N -0.434 119.833 120.300 -0.056 0.000 4.936 158 Y HA -0.126 4.425 4.550 0.000 0.000 0.257 158 Y C 0.635 176.484 175.900 -0.084 0.000 1.273 158 Y CA 0.420 58.461 58.100 -0.098 0.000 2.060 158 Y CB -1.411 36.924 38.460 -0.208 0.000 1.529 158 Y HN 0.682 nan 8.280 nan 0.000 0.705 159 N N 0.275 118.975 118.700 -0.000 0.000 2.024 159 N HA -0.195 4.545 4.740 0.000 0.000 0.189 159 N C 1.233 176.744 175.510 0.001 0.000 1.095 159 N CA 2.219 55.277 53.050 0.014 0.000 0.890 159 N CB -0.742 37.818 38.487 0.123 0.000 1.050 159 N HN 0.607 nan 8.380 nan 0.000 0.429 160 W N 0.954 122.289 121.300 0.057 0.000 2.560 160 W HA -0.070 4.590 4.660 0.000 0.000 0.252 160 W C 2.264 178.723 176.519 -0.100 0.000 1.242 160 W CA 0.179 57.517 57.345 -0.012 0.000 1.242 160 W CB -0.232 29.146 29.460 -0.136 0.000 1.136 160 W HN 0.271 nan 8.180 nan 0.000 0.625 161 M N -0.249 119.306 119.600 -0.074 0.000 2.288 161 M HA -0.070 4.410 4.480 0.000 0.000 0.266 161 M C 1.866 178.117 176.300 -0.082 0.000 1.072 161 M CA 1.860 56.998 55.300 -0.269 0.000 1.132 161 M CB -0.894 31.161 32.600 -0.909 0.000 1.386 161 M HN -0.234 nan 8.290 nan 0.000 0.432 162 T N -0.313 114.251 114.554 0.017 0.000 2.737 162 T HA -0.064 4.286 4.350 0.000 0.000 0.265 162 T C 1.836 176.600 174.700 0.107 0.000 1.038 162 T CA 1.674 63.855 62.100 0.136 0.000 1.144 162 T CB -0.598 68.331 68.868 0.101 0.000 0.866 162 T HN 0.222 nan 8.240 nan 0.000 0.434 163 V N 2.055 122.032 119.914 0.105 0.000 2.453 163 V HA -0.220 3.900 4.120 0.000 0.000 0.252 163 V C 2.880 179.085 176.094 0.184 0.000 1.068 163 V CA 1.687 64.083 62.300 0.161 0.000 1.070 163 V CB -1.298 30.702 31.823 0.294 0.000 0.664 163 V HN 0.551 nan 8.190 nan 0.000 0.461 164 A N -0.593 122.327 122.820 0.167 0.000 1.930 164 A HA -0.129 4.191 4.320 0.000 0.000 0.217 164 A C 2.277 179.935 177.584 0.123 0.000 1.175 164 A CA 1.281 53.401 52.037 0.139 0.000 0.627 164 A CB -0.294 18.765 19.000 0.097 0.000 0.815 164 A HN 0.405 nan 8.150 nan 0.000 0.443 165 K N 0.292 120.767 120.400 0.125 0.000 2.167 165 K HA 0.041 4.361 4.320 0.000 0.000 0.203 165 K C 2.184 178.839 176.600 0.091 0.000 1.052 165 K CA 1.225 57.581 56.287 0.116 0.000 0.956 165 K CB -0.529 32.068 32.500 0.162 0.000 0.735 165 K HN 0.438 nan 8.250 nan 0.000 0.451 166 S N 1.387 117.147 115.700 0.099 0.000 2.368 166 S HA -0.120 4.351 4.470 0.000 0.000 0.225 166 S C 2.134 176.791 174.600 0.094 0.000 1.030 166 S CA 1.251 59.504 58.200 0.088 0.000 0.999 166 S CB -0.204 63.050 63.200 0.089 0.000 0.844 166 S HN 0.427 nan 8.310 nan 0.000 0.459 167 A N 1.490 124.378 122.820 0.113 0.000 1.902 167 A HA -0.027 4.293 4.320 0.000 0.000 0.217 167 A C 2.117 179.765 177.584 0.106 0.000 1.181 167 A CA 1.230 53.342 52.037 0.125 0.000 0.623 167 A CB -0.756 18.330 19.000 0.143 0.000 0.818 167 A HN 0.468 nan 8.150 nan 0.000 0.443 168 L N -0.337 120.930 121.223 0.073 0.000 1.976 168 L HA -0.217 4.124 4.340 0.000 0.000 0.209 168 L C 2.541 179.390 176.870 -0.035 0.000 1.071 168 L CA 2.162 57.007 54.840 0.008 0.000 0.746 168 L CB -0.536 41.509 42.059 -0.024 0.000 0.890 168 L HN 0.508 nan 8.230 nan 0.000 0.432 169 E N -0.815 119.371 120.200 -0.024 0.000 2.187 169 E HA -0.269 4.081 4.350 0.000 0.000 0.199 169 E C 2.188 178.791 176.600 0.005 0.000 1.004 169 E CA 1.526 57.904 56.400 -0.036 0.000 0.813 169 E CB -0.124 29.571 29.700 -0.008 0.000 0.736 169 E HN 0.434 nan 8.360 nan 0.000 0.468 170 S N -0.160 115.581 115.700 0.068 0.000 2.414 170 S HA -0.057 4.413 4.470 0.000 0.000 0.227 170 S C 2.009 176.765 174.600 0.259 0.000 1.022 170 S CA 0.309 58.592 58.200 0.138 0.000 0.958 170 S CB 0.185 63.499 63.200 0.189 0.000 0.797 170 S HN 0.048 nan 8.310 nan 0.000 0.493 171 V N 2.476 122.517 119.914 0.212 0.000 2.548 171 V HA -0.086 4.034 4.120 0.000 0.000 0.249 171 V C 2.320 178.564 176.094 0.250 0.000 1.055 171 V CA 1.834 64.290 62.300 0.260 0.000 1.065 171 V CB -0.908 31.017 31.823 0.170 0.000 0.681 171 V HN 0.532 nan 8.190 nan 0.000 0.462 172 N N 0.632 119.398 118.700 0.110 0.000 2.166 172 N HA -0.187 4.553 4.740 0.000 0.000 0.186 172 N C 1.959 177.524 175.510 0.093 0.000 1.019 172 N CA 1.465 54.578 53.050 0.104 0.000 0.856 172 N CB -0.241 38.179 38.487 -0.110 0.000 0.993 172 N HN 0.317 nan 8.380 nan 0.000 0.426 173 R N -1.437 119.062 120.500 -0.002 0.000 2.120 173 R HA -0.013 4.327 4.340 0.000 0.000 0.234 173 R C 1.363 177.538 176.300 -0.209 0.000 1.123 173 R CA 1.224 57.238 56.100 -0.143 0.000 0.975 173 R CB -0.195 29.946 30.300 -0.265 0.000 0.866 173 R HN 0.304 nan 8.270 nan 0.000 0.446 174 F N -1.344 118.637 119.950 0.052 0.000 2.569 174 F HA -0.037 4.490 4.527 0.000 0.000 0.295 174 F C 1.929 177.752 175.800 0.039 0.000 1.115 174 F CA 0.234 58.260 58.000 0.044 0.000 1.450 174 F CB 0.352 39.377 39.000 0.040 0.000 1.107 174 F HN -0.185 nan 8.300 nan 0.000 0.563 175 V N -0.463 119.577 119.914 0.211 0.000 2.719 175 V HA -0.135 3.985 4.120 0.000 0.000 0.252 175 V C 2.442 178.580 176.094 0.073 0.000 1.065 175 V CA 1.380 63.748 62.300 0.114 0.000 1.086 175 V CB -0.960 30.922 31.823 0.098 0.000 0.700 175 V HN 0.305 nan 8.190 nan 0.000 0.467 176 A N 1.670 124.538 122.820 0.080 0.000 1.972 176 A HA -0.210 4.111 4.320 0.000 0.000 0.219 176 A C 2.392 180.004 177.584 0.046 0.000 1.169 176 A CA 1.848 53.915 52.037 0.051 0.000 0.635 176 A CB -0.418 18.601 19.000 0.032 0.000 0.810 176 A HN 0.680 nan 8.150 nan 0.000 0.446 177 R N -1.104 119.428 120.500 0.053 0.000 2.119 177 R HA 0.026 4.367 4.340 0.000 0.000 0.222 177 R C 1.355 177.708 176.300 0.088 0.000 1.088 177 R CA 1.176 57.313 56.100 0.062 0.000 0.984 177 R CB -0.345 29.994 30.300 0.065 0.000 0.884 177 R HN 0.349 nan 8.270 nan 0.000 0.447 178 E N 1.583 121.840 120.200 0.095 0.000 2.072 178 E HA -0.035 4.315 4.350 0.000 0.000 0.190 178 E C 2.073 178.750 176.600 0.128 0.000 0.982 178 E CA 1.403 57.867 56.400 0.107 0.000 0.803 178 E CB -0.124 29.616 29.700 0.066 0.000 0.755 178 E HN 0.468 nan 8.360 nan 0.000 0.453 179 A N 1.075 123.924 122.820 0.049 0.000 2.014 179 A HA 0.001 4.321 4.320 0.000 0.000 0.218 179 A C 2.395 180.045 177.584 0.111 0.000 1.163 179 A CA 1.497 53.546 52.037 0.021 0.000 0.652 179 A CB -0.822 18.153 19.000 -0.041 0.000 0.808 179 A HN 0.307 nan 8.150 nan 0.000 0.449 180 G N 0.015 108.871 108.800 0.093 0.000 2.440 180 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 180 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 180 G C 1.634 176.596 174.900 0.102 0.000 1.154 180 G CA 1.131 46.279 45.100 0.080 0.000 0.767 180 G HN 0.551 nan 8.290 nan 0.000 0.552 181 K N -0.794 119.687 120.400 0.134 0.000 2.152 181 K HA -0.100 4.220 4.320 0.000 0.000 0.206 181 K C 1.685 178.330 176.600 0.075 0.000 1.048 181 K CA 0.993 57.336 56.287 0.093 0.000 0.933 181 K CB -0.189 32.365 32.500 0.090 0.000 0.721 181 K HN 0.471 nan 8.250 nan 0.000 0.447 182 Y N -0.262 120.036 120.300 -0.003 0.000 2.461 182 Y HA 0.143 4.693 4.550 0.000 0.000 0.277 182 Y C 1.307 177.202 175.900 -0.008 0.000 1.182 182 Y CA 0.310 58.406 58.100 -0.007 0.000 1.276 182 Y CB 0.496 38.950 38.460 -0.010 0.000 1.087 182 Y HN 0.199 nan 8.280 nan 0.000 0.519 183 G N 0.287 109.162 108.800 0.126 0.000 2.153 183 G HA2 -0.262 3.698 3.960 0.000 0.000 0.252 183 G HA3 -0.262 3.698 3.960 0.000 0.000 0.252 183 G C -0.230 174.708 174.900 0.063 0.000 0.994 183 G CA 0.366 45.507 45.100 0.069 0.000 0.698 183 G HN 0.151 nan 8.290 nan 0.000 0.521 184 V N 0.939 120.899 119.914 0.078 0.000 2.483 184 V HA 0.549 4.669 4.120 0.000 0.000 0.295 184 V C 0.899 177.010 176.094 0.029 0.000 1.035 184 V CA -1.012 61.312 62.300 0.040 0.000 0.896 184 V CB 1.564 33.394 31.823 0.012 0.000 0.986 184 V HN 0.400 nan 8.190 nan 0.000 0.447 185 R N 2.086 122.601 120.500 0.024 0.000 2.490 185 R HA 0.599 4.939 4.340 0.000 0.000 0.278 185 R C -0.189 176.134 176.300 0.038 0.000 1.069 185 R CA -0.285 55.833 56.100 0.030 0.000 1.080 185 R CB 1.218 31.537 30.300 0.031 0.000 1.030 185 R HN 0.635 nan 8.270 nan 0.000 0.491 186 S N 2.016 117.749 115.700 0.056 0.000 2.789 186 S HA 0.366 4.837 4.470 0.000 0.000 0.286 186 S C -1.218 173.448 174.600 0.110 0.000 1.153 186 S CA -0.794 57.468 58.200 0.104 0.000 1.084 186 S CB 0.308 63.575 63.200 0.111 0.000 1.036 186 S HN 0.596 nan 8.310 nan 0.000 0.484 187 N N 2.692 121.459 118.700 0.112 0.000 2.455 187 N HA 0.591 5.331 4.740 0.000 0.000 0.278 187 N C -1.677 173.839 175.510 0.011 0.000 1.291 187 N CA -0.595 52.483 53.050 0.046 0.000 0.780 187 N CB 1.421 39.926 38.487 0.030 0.000 1.520 187 N HN 0.379 nan 8.380 nan 0.000 0.486 188 L N 0.483 121.664 121.223 -0.069 0.000 2.313 188 L HA 0.611 4.951 4.340 0.000 0.000 0.268 188 L C -0.506 176.294 176.870 -0.117 0.000 1.010 188 L CA -0.845 53.920 54.840 -0.125 0.000 0.814 188 L CB 1.806 43.748 42.059 -0.195 0.000 1.304 188 L HN 0.253 nan 8.230 nan 0.000 0.441 189 V N 1.600 121.447 119.914 -0.111 0.000 2.447 189 V HA 0.660 4.781 4.120 0.000 0.000 0.292 189 V C -0.278 175.723 176.094 -0.156 0.000 1.021 189 V CA -0.899 61.334 62.300 -0.112 0.000 0.850 189 V CB 1.486 33.291 31.823 -0.029 0.000 1.005 189 V HN 0.809 nan 8.190 nan 0.000 0.426 190 A N 4.361 127.008 122.820 -0.288 0.000 2.279 190 A HA 0.854 5.174 4.320 0.000 0.000 0.306 190 A C 0.404 177.871 177.584 -0.196 0.000 1.300 190 A CA 0.069 51.929 52.037 -0.295 0.000 0.925 190 A CB 0.447 19.084 19.000 -0.605 0.000 1.152 190 A HN 1.206 nan 8.150 nan 0.000 0.544 191 A N 2.462 125.147 122.820 -0.226 0.000 2.294 191 A HA 0.834 5.154 4.320 0.000 0.000 0.330 191 A C 0.709 177.869 177.584 -0.707 0.000 1.133 191 A CA 0.014 51.884 52.037 -0.278 0.000 0.836 191 A CB 0.758 19.672 19.000 -0.144 0.000 1.190 191 A HN 1.376 nan 8.150 nan 0.000 0.492 192 G N -0.268 107.967 108.800 -0.942 0.000 2.543 192 G HA2 0.557 4.517 3.960 0.000 0.000 0.290 192 G HA3 0.557 4.517 3.960 0.000 0.000 0.290 192 G C -2.783 171.326 174.900 -1.318 0.000 1.310 192 G CA -1.591 42.345 45.100 -1.940 0.000 1.025 192 G HN 0.519 nan 8.290 nan 0.000 0.502 193 P HA 0.179 nan 4.420 nan 0.000 0.266 193 P C -0.578 176.761 177.300 0.065 0.000 1.193 193 P CA 0.288 63.159 63.100 -0.381 0.000 0.770 193 P CB 0.533 32.084 31.700 -0.247 0.000 0.836 194 I N 2.188 122.779 120.570 0.034 0.000 2.627 194 I HA 0.153 4.323 4.170 0.000 0.000 0.288 194 I C 0.154 176.296 176.117 0.041 0.000 1.202 194 I CA -0.711 60.612 61.300 0.038 0.000 1.050 194 I CB 1.974 39.995 38.000 0.035 0.000 1.264 194 I HN 0.205 nan 8.210 nan 0.000 0.429 195 R N 3.759 124.271 120.500 0.020 0.000 3.152 195 R HA 0.109 4.449 4.340 0.000 0.000 0.209 195 R C 0.407 176.726 176.300 0.032 0.000 1.649 195 R CA -0.104 56.013 56.100 0.028 0.000 1.185 195 R CB -0.750 29.555 30.300 0.009 0.000 1.258 195 R HN 0.710 nan 8.270 nan 0.000 0.656 196 T N -2.104 112.483 114.554 0.054 0.000 2.904 196 T HA 0.101 4.451 4.350 0.000 0.000 0.290 196 T C 1.747 176.472 174.700 0.043 0.000 1.018 196 T CA -0.801 61.330 62.100 0.052 0.000 1.075 196 T CB 1.311 70.224 68.868 0.074 0.000 0.986 196 T HN 0.504 nan 8.240 nan 0.000 0.523 197 L N 1.879 123.118 121.223 0.025 0.000 2.123 197 L HA -0.196 4.144 4.340 0.000 0.000 0.217 197 L C 2.694 179.587 176.870 0.038 0.000 1.081 197 L CA 2.355 57.206 54.840 0.020 0.000 0.772 197 L CB -1.078 40.984 42.059 0.004 0.000 0.890 197 L HN 0.947 nan 8.230 nan 0.000 0.437 198 A N -0.214 122.640 122.820 0.056 0.000 1.865 198 A HA -0.240 4.080 4.320 0.000 0.000 0.217 198 A C 2.163 179.794 177.584 0.077 0.000 1.191 198 A CA 2.318 54.400 52.037 0.074 0.000 0.623 198 A CB -0.491 18.567 19.000 0.098 0.000 0.826 198 A HN 0.566 nan 8.150 nan 0.000 0.444 199 M N -0.330 119.321 119.600 0.084 0.000 2.447 199 M HA 0.062 4.542 4.480 0.000 0.000 0.264 199 M C 2.000 178.340 176.300 0.067 0.000 1.095 199 M CA 0.945 56.298 55.300 0.089 0.000 1.125 199 M CB -1.319 31.349 32.600 0.114 0.000 1.389 199 M HN 0.335 nan 8.290 nan 0.000 0.459 200 S N 1.261 116.992 115.700 0.052 0.000 2.447 200 S HA 0.009 4.479 4.470 0.000 0.000 0.233 200 S C 2.034 176.656 174.600 0.036 0.000 1.006 200 S CA 1.099 59.322 58.200 0.038 0.000 0.957 200 S CB -0.135 63.080 63.200 0.024 0.000 0.773 200 S HN 0.553 nan 8.310 nan 0.000 0.507 201 A N 1.522 124.367 122.820 0.041 0.000 1.844 201 A HA 0.090 4.410 4.320 0.000 0.000 0.212 201 A C 1.897 179.507 177.584 0.042 0.000 1.221 201 A CA 0.764 52.823 52.037 0.038 0.000 0.607 201 A CB -0.735 18.289 19.000 0.040 0.000 0.878 201 A HN 0.349 nan 8.150 nan 0.000 0.451 202 I N 0.324 120.924 120.570 0.051 0.000 2.145 202 I HA -0.256 3.914 4.170 0.000 0.000 0.244 202 I C 2.375 178.522 176.117 0.050 0.000 1.075 202 I CA 1.368 62.699 61.300 0.053 0.000 1.332 202 I CB -0.562 37.477 38.000 0.065 0.000 1.033 202 I HN 0.136 nan 8.210 nan 0.000 0.410 203 V N 0.215 120.160 119.914 0.053 0.000 2.515 203 V HA -0.131 3.989 4.120 0.000 0.000 0.250 203 V C 2.110 178.227 176.094 0.038 0.000 1.058 203 V CA 1.837 64.166 62.300 0.049 0.000 1.064 203 V CB -1.212 30.641 31.823 0.051 0.000 0.675 203 V HN 0.577 nan 8.190 nan 0.000 0.461 204 G N -1.283 107.537 108.800 0.034 0.000 3.371 204 G HA2 0.504 4.464 3.960 0.000 0.000 0.248 204 G HA3 0.504 4.464 3.960 0.000 0.000 0.248 204 G C 0.624 175.540 174.900 0.026 0.000 1.161 204 G CA 0.675 45.791 45.100 0.027 0.000 0.796 204 G HN 0.882 nan 8.290 nan 0.000 0.539 205 G N -1.281 107.537 108.800 0.029 0.000 2.341 205 G HA2 0.356 4.316 3.960 0.000 0.000 0.196 205 G HA3 0.356 4.316 3.960 0.000 0.000 0.196 205 G C 0.715 175.632 174.900 0.028 0.000 1.231 205 G CA 1.067 46.183 45.100 0.027 0.000 1.155 205 G HN 1.754 nan 8.290 nan 0.000 0.529 206 A N -1.870 120.965 122.820 0.025 0.000 1.619 206 A HA -0.187 4.133 4.320 0.000 0.000 0.328 206 A C 1.325 178.926 177.584 0.027 0.000 1.894 206 A CA 2.613 54.666 52.037 0.026 0.000 1.077 206 A CB -1.717 17.300 19.000 0.030 0.000 1.467 206 A HN 2.122 nan 8.150 nan 0.000 0.713 207 L N 1.744 122.985 121.223 0.030 0.000 2.858 207 L HA 0.499 4.839 4.340 0.000 0.000 0.243 207 L C 1.426 178.313 176.870 0.028 0.000 1.416 207 L CA 1.794 56.651 54.840 0.029 0.000 1.182 207 L CB -1.328 40.749 42.059 0.030 0.000 1.564 207 L HN 2.082 nan 8.230 nan 0.000 0.436 208 G N -0.198 108.618 108.800 0.026 0.000 2.782 208 G HA2 -0.241 3.719 3.960 0.000 0.000 0.228 208 G HA3 -0.241 3.719 3.960 0.000 0.000 0.228 208 G C 0.516 175.432 174.900 0.027 0.000 1.372 208 G CA 0.031 45.146 45.100 0.025 0.000 0.862 208 G HN 0.285 nan 8.290 nan 0.000 0.547 209 E N -0.417 119.798 120.200 0.025 0.000 2.434 209 E HA 0.077 4.427 4.350 0.000 0.000 0.207 209 E C 2.243 178.859 176.600 0.028 0.000 0.929 209 E CA 1.163 57.578 56.400 0.026 0.000 1.001 209 E CB 0.278 29.991 29.700 0.023 0.000 1.016 209 E HN 0.565 nan 8.360 nan 0.000 0.502 210 E N 0.943 121.159 120.200 0.026 0.000 2.106 210 E HA -0.042 4.308 4.350 0.000 0.000 0.192 210 E C 1.959 178.578 176.600 0.032 0.000 0.984 210 E CA 1.227 57.642 56.400 0.026 0.000 0.806 210 E CB -0.325 29.389 29.700 0.023 0.000 0.750 210 E HN 0.240 nan 8.360 nan 0.000 0.458 211 A N 0.960 123.801 122.820 0.035 0.000 1.933 211 A HA -0.074 4.246 4.320 0.000 0.000 0.218 211 A C 2.427 180.041 177.584 0.050 0.000 1.175 211 A CA 1.783 53.846 52.037 0.042 0.000 0.628 211 A CB -1.201 17.824 19.000 0.041 0.000 0.814 211 A HN 0.356 nan 8.150 nan 0.000 0.444 212 G N -0.901 107.925 108.800 0.044 0.000 2.408 212 G HA2 0.127 4.087 3.960 0.000 0.000 0.215 212 G HA3 0.127 4.087 3.960 0.000 0.000 0.215 212 G C 1.702 176.630 174.900 0.046 0.000 1.156 212 G CA 1.165 46.293 45.100 0.047 0.000 0.793 212 G HN 0.740 nan 8.290 nan 0.000 0.535 213 A N 0.224 123.068 122.820 0.039 0.000 1.902 213 A HA -0.060 4.260 4.320 0.000 0.000 0.217 213 A C 2.305 179.914 177.584 0.042 0.000 1.181 213 A CA 2.152 54.211 52.037 0.037 0.000 0.623 213 A CB -0.404 18.614 19.000 0.030 0.000 0.818 213 A HN 0.353 nan 8.150 nan 0.000 0.443 214 Q N -0.359 119.466 119.800 0.042 0.000 2.170 214 Q HA -0.081 4.259 4.340 0.000 0.000 0.203 214 Q C 1.795 177.831 176.000 0.060 0.000 0.976 214 Q CA 1.369 57.199 55.803 0.044 0.000 0.858 214 Q CB -0.229 28.533 28.738 0.039 0.000 0.907 214 Q HN 0.631 nan 8.270 nan 0.000 0.433 215 I N -0.126 120.485 120.570 0.069 0.000 2.286 215 I HA -0.195 3.975 4.170 0.000 0.000 0.245 215 I C 2.209 178.377 176.117 0.085 0.000 1.104 215 I CA 1.071 62.422 61.300 0.084 0.000 1.397 215 I CB -1.211 36.843 38.000 0.089 0.000 1.072 215 I HN 0.347 nan 8.210 nan 0.000 0.417 216 Q N 1.888 121.731 119.800 0.071 0.000 1.967 216 Q HA -0.237 4.103 4.340 0.000 0.000 0.210 216 Q C 2.215 178.261 176.000 0.077 0.000 1.005 216 Q CA 2.661 58.505 55.803 0.069 0.000 0.862 216 Q CB -0.480 28.290 28.738 0.053 0.000 0.939 216 Q HN 0.579 nan 8.270 nan 0.000 0.417 217 L N -0.993 120.271 121.223 0.067 0.000 2.549 217 L HA 0.058 4.398 4.340 0.000 0.000 0.229 217 L C 1.992 178.915 176.870 0.089 0.000 1.158 217 L CA 1.132 56.012 54.840 0.068 0.000 0.842 217 L CB -0.419 41.669 42.059 0.048 0.000 0.952 217 L HN 0.313 nan 8.230 nan 0.000 0.452 218 L N -0.296 120.991 121.223 0.107 0.000 2.049 218 L HA -0.048 4.292 4.340 0.000 0.000 0.203 218 L C 2.581 179.583 176.870 0.220 0.000 1.074 218 L CA 1.280 56.211 54.840 0.152 0.000 0.749 218 L CB -0.173 41.973 42.059 0.144 0.000 0.907 218 L HN 0.303 nan 8.230 nan 0.000 0.439 219 E N -0.433 119.878 120.200 0.184 0.000 2.110 219 E HA -0.291 4.059 4.350 0.000 0.000 0.193 219 E C 1.907 178.644 176.600 0.227 0.000 0.988 219 E CA 1.198 57.723 56.400 0.208 0.000 0.804 219 E CB -0.200 29.589 29.700 0.149 0.000 0.745 219 E HN 0.544 nan 8.360 nan 0.000 0.458 220 E N 0.832 121.128 120.200 0.161 0.000 2.049 220 E HA -0.200 4.151 4.350 0.000 0.000 0.198 220 E C 2.080 178.765 176.600 0.142 0.000 1.007 220 E CA 1.581 58.059 56.400 0.131 0.000 0.809 220 E CB -0.259 29.495 29.700 0.090 0.000 0.749 220 E HN 0.280 nan 8.360 nan 0.000 0.450 221 G N 0.003 108.885 108.800 0.136 0.000 2.650 221 G HA2 -0.192 3.768 3.960 0.000 0.000 0.214 221 G HA3 -0.192 3.768 3.960 0.000 0.000 0.214 221 G C 1.153 176.121 174.900 0.114 0.000 1.136 221 G CA 0.078 45.236 45.100 0.097 0.000 0.789 221 G HN 0.372 nan 8.290 nan 0.000 0.536 222 W N 1.299 122.604 121.300 0.010 0.000 2.441 222 W HA -0.019 4.641 4.660 0.000 0.000 0.302 222 W C 1.710 178.244 176.519 0.026 0.000 1.191 222 W CA 1.371 58.690 57.345 -0.044 0.000 1.327 222 W CB -0.089 29.290 29.460 -0.135 0.000 1.128 222 W HN 0.263 nan 8.180 nan 0.000 0.522 223 D N 0.137 120.788 120.400 0.419 0.000 2.219 223 D HA -0.213 4.428 4.640 0.000 0.000 0.205 223 D C 2.010 178.426 176.300 0.194 0.000 0.970 223 D CA 1.282 55.497 54.000 0.357 0.000 0.851 223 D CB -0.239 40.736 40.800 0.291 0.000 0.943 223 D HN 0.269 nan 8.370 nan 0.000 0.488 224 Q N -0.385 119.496 119.800 0.135 0.000 2.119 224 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 224 Q C 2.111 178.123 176.000 0.019 0.000 0.972 224 Q CA 0.964 56.806 55.803 0.065 0.000 0.847 224 Q CB 0.238 29.005 28.738 0.049 0.000 0.903 224 Q HN 0.213 nan 8.270 nan 0.000 0.433 225 R N -0.213 120.272 120.500 -0.024 0.000 2.128 225 R HA 0.222 4.562 4.340 0.000 0.000 0.211 225 R C 0.627 176.882 176.300 -0.075 0.000 1.067 225 R CA 0.360 56.405 56.100 -0.092 0.000 1.010 225 R CB -0.004 30.175 30.300 -0.202 0.000 0.922 225 R HN 0.078 nan 8.270 nan 0.000 0.457 226 A N 2.853 125.652 122.820 -0.035 0.000 2.583 226 A HA -0.001 4.319 4.320 0.000 0.000 0.249 226 A C -1.724 175.888 177.584 0.047 0.000 1.035 226 A CA -0.619 51.442 52.037 0.041 0.000 0.777 226 A CB 0.021 19.158 19.000 0.228 0.000 0.942 226 A HN 0.051 nan 8.150 nan 0.000 0.516 227 P HA -0.101 nan 4.420 nan 0.000 0.219 227 P C 0.939 178.268 177.300 0.048 0.000 1.150 227 P CA 1.171 64.281 63.100 0.017 0.000 0.814 227 P CB 0.018 31.714 31.700 -0.007 0.000 0.787 228 I N -5.297 115.320 120.570 0.080 0.000 3.861 228 I HA 0.451 4.622 4.170 0.000 0.000 0.329 228 I C 0.677 176.866 176.117 0.120 0.000 1.321 228 I CA -0.351 61.001 61.300 0.087 0.000 1.126 228 I CB -0.787 37.265 38.000 0.087 0.000 1.018 228 I HN -0.091 nan 8.210 nan 0.000 0.407 229 G N 1.265 110.157 108.800 0.154 0.000 2.781 229 G HA2 -0.251 3.709 3.960 0.000 0.000 0.683 229 G HA3 -0.251 3.709 3.960 0.000 0.000 0.683 229 G C -1.311 173.799 174.900 0.351 0.000 1.390 229 G CA -0.267 44.951 45.100 0.196 0.000 0.850 229 G HN 0.500 nan 8.290 nan 0.000 0.557 230 W N 2.005 123.358 121.300 0.088 0.000 3.259 230 W HA 0.552 5.213 4.660 0.000 0.000 0.331 230 W C -1.296 175.240 176.519 0.028 0.000 1.144 230 W CA -0.840 56.557 57.345 0.086 0.000 1.227 230 W CB 1.999 31.577 29.460 0.196 0.000 1.371 230 W HN 0.596 nan 8.180 nan 0.000 0.491 231 N N 5.206 123.387 118.700 -0.866 0.000 2.476 231 N HA 0.198 4.938 4.740 0.000 0.000 0.257 231 N C 0.669 175.652 175.510 -0.879 0.000 0.970 231 N CA -0.083 52.582 53.050 -0.641 0.000 0.938 231 N CB 1.432 39.643 38.487 -0.460 0.000 1.144 231 N HN 0.429 nan 8.380 nan 0.000 0.500 232 M N 2.593 121.937 119.600 -0.426 0.000 2.319 232 M HA -0.054 4.426 4.480 0.000 0.000 0.265 232 M C 1.298 177.487 176.300 -0.185 0.000 1.068 232 M CA 1.269 56.448 55.300 -0.201 0.000 1.118 232 M CB -0.183 32.428 32.600 0.018 0.000 1.395 232 M HN 0.339 nan 8.290 nan 0.000 0.435 233 K N 0.498 120.786 120.400 -0.186 0.000 2.708 233 K HA 0.176 4.496 4.320 0.000 0.000 0.219 233 K C -0.600 175.885 176.600 -0.193 0.000 1.068 233 K CA 0.013 56.214 56.287 -0.144 0.000 1.212 233 K CB -0.100 32.342 32.500 -0.096 0.000 0.978 233 K HN 0.125 nan 8.250 nan 0.000 0.475 234 D N 0.372 120.606 120.400 -0.277 0.000 2.688 234 D HA 0.137 4.777 4.640 0.000 0.000 0.210 234 D C -0.821 175.265 176.300 -0.358 0.000 1.333 234 D CA -0.358 53.453 54.000 -0.315 0.000 0.920 234 D CB 1.891 42.516 40.800 -0.292 0.000 1.554 234 D HN 0.120 nan 8.370 nan 0.000 0.579 235 A N 2.887 125.497 122.820 -0.350 0.000 2.345 235 A HA 0.161 4.481 4.320 0.000 0.000 0.225 235 A C 1.675 179.152 177.584 -0.178 0.000 1.243 235 A CA 0.249 52.149 52.037 -0.229 0.000 0.875 235 A CB 0.108 19.046 19.000 -0.104 0.000 0.929 235 A HN 0.560 nan 8.150 nan 0.000 0.502 236 T N 1.790 116.212 114.554 -0.221 0.000 2.684 236 T HA -0.106 4.244 4.350 0.000 0.000 0.267 236 T C -0.301 174.359 174.700 -0.066 0.000 1.036 236 T CA 2.222 64.248 62.100 -0.122 0.000 1.148 236 T CB -0.852 67.942 68.868 -0.122 0.000 0.863 236 T HN 0.401 nan 8.240 nan 0.000 0.436 237 P HA -0.019 nan 4.420 nan 0.000 0.215 237 P C 1.646 178.968 177.300 0.037 0.000 1.153 237 P CA 0.634 63.722 63.100 -0.020 0.000 0.853 237 P CB -0.184 31.493 31.700 -0.037 0.000 0.788 238 V N 0.295 120.235 119.914 0.043 0.000 2.307 238 V HA -0.246 3.874 4.120 0.000 0.000 0.245 238 V C 2.507 178.639 176.094 0.063 0.000 1.045 238 V CA 2.193 64.543 62.300 0.083 0.000 1.024 238 V CB -1.852 30.029 31.823 0.096 0.000 0.651 238 V HN 0.093 nan 8.190 nan 0.000 0.449 239 A N -0.046 122.806 122.820 0.053 0.000 1.917 239 A HA -0.247 4.073 4.320 0.000 0.000 0.219 239 A C 2.299 179.915 177.584 0.054 0.000 1.182 239 A CA 1.911 53.989 52.037 0.068 0.000 0.633 239 A CB -0.447 18.605 19.000 0.086 0.000 0.819 239 A HN 0.453 nan 8.150 nan 0.000 0.448 240 K N -0.578 119.846 120.400 0.040 0.000 2.009 240 K HA -0.122 4.198 4.320 0.000 0.000 0.210 240 K C 2.126 178.754 176.600 0.047 0.000 1.049 240 K CA 1.916 58.224 56.287 0.035 0.000 0.929 240 K CB -1.351 31.163 32.500 0.024 0.000 0.714 240 K HN 0.545 nan 8.250 nan 0.000 0.440 241 T N 1.999 116.586 114.554 0.056 0.000 2.665 241 T HA -0.137 4.213 4.350 0.000 0.000 0.268 241 T C 2.181 176.918 174.700 0.061 0.000 1.035 241 T CA 1.636 63.774 62.100 0.063 0.000 1.151 241 T CB -0.468 68.443 68.868 0.072 0.000 0.862 241 T HN -0.068 nan 8.240 nan 0.000 0.438 242 V N 0.849 120.798 119.914 0.059 0.000 2.332 242 V HA -0.231 3.889 4.120 0.000 0.000 0.248 242 V C 2.877 179.009 176.094 0.063 0.000 1.055 242 V CA 1.549 63.885 62.300 0.060 0.000 1.038 242 V CB -0.767 31.093 31.823 0.062 0.000 0.651 242 V HN 0.639 nan 8.190 nan 0.000 0.450 243 C N -0.035 119.301 119.300 0.060 0.000 2.425 243 C HA -0.081 4.379 4.460 0.000 0.000 0.277 243 C C 3.056 178.092 174.990 0.077 0.000 1.280 243 C CA 0.708 59.762 59.018 0.061 0.000 1.744 243 C CB -1.359 26.410 27.740 0.050 0.000 1.989 243 C HN 0.644 nan 8.230 nan 0.000 0.491 244 A N -0.188 122.677 122.820 0.076 0.000 1.933 244 A HA -0.105 4.215 4.320 0.000 0.000 0.218 244 A C 1.873 179.529 177.584 0.119 0.000 1.175 244 A CA 1.337 53.434 52.037 0.099 0.000 0.628 244 A CB -0.509 18.538 19.000 0.078 0.000 0.814 244 A HN 0.466 nan 8.150 nan 0.000 0.444 245 L N -0.700 120.578 121.223 0.092 0.000 2.610 245 L HA 0.205 4.545 4.340 0.000 0.000 0.232 245 L C 1.565 178.482 176.870 0.079 0.000 1.149 245 L CA 0.921 55.811 54.840 0.084 0.000 0.872 245 L CB -0.354 41.745 42.059 0.067 0.000 0.992 245 L HN 0.379 nan 8.230 nan 0.000 0.447 246 L N -2.276 118.997 121.223 0.082 0.000 2.575 246 L HA 0.155 4.495 4.340 0.000 0.000 0.228 246 L C 1.661 178.577 176.870 0.076 0.000 1.075 246 L CA 0.275 55.157 54.840 0.070 0.000 0.867 246 L CB -0.062 42.034 42.059 0.062 0.000 1.097 246 L HN 0.272 nan 8.230 nan 0.000 0.485 247 S N 0.071 115.840 115.700 0.114 0.000 2.502 247 S HA 0.009 4.479 4.470 0.000 0.000 0.251 247 S C 0.216 174.864 174.600 0.081 0.000 1.254 247 S CA 0.050 58.340 58.200 0.149 0.000 0.989 247 S CB 0.202 63.588 63.200 0.311 0.000 1.015 247 S HN 0.279 nan 8.310 nan 0.000 0.529 248 D N -1.507 118.895 120.400 0.003 0.000 2.892 248 D HA 0.265 4.905 4.640 0.000 0.000 0.291 248 D C -1.034 174.957 176.300 -0.515 0.000 1.341 248 D CA -0.280 53.587 54.000 -0.222 0.000 0.844 248 D CB -0.683 39.952 40.800 -0.275 0.000 1.093 248 D HN 0.610 nan 8.370 nan 0.000 0.480 249 W N 0.310 121.622 121.300 0.019 0.000 2.771 249 W HA 0.469 5.129 4.660 0.000 0.000 0.412 249 W C -0.213 176.319 176.519 0.022 0.000 0.965 249 W CA -0.379 56.978 57.345 0.020 0.000 2.045 249 W CB 0.842 30.314 29.460 0.020 0.000 1.176 249 W HN -0.098 nan 8.180 nan 0.000 0.634 250 L N 2.146 123.436 121.223 0.111 0.000 2.392 250 L HA 0.198 4.538 4.340 0.000 0.000 0.262 250 L C -1.885 175.005 176.870 0.034 0.000 1.498 250 L CA -0.604 54.289 54.840 0.088 0.000 0.820 250 L CB 1.658 43.780 42.059 0.105 0.000 0.990 250 L HN -0.279 nan 8.230 nan 0.000 0.520 251 P HA 0.199 nan 4.420 nan 0.000 0.262 251 P C 0.714 178.012 177.300 -0.003 0.000 1.304 251 P CA 0.185 63.273 63.100 -0.020 0.000 0.859 251 P CB 0.990 32.653 31.700 -0.063 0.000 1.310 252 A N -0.291 122.537 122.820 0.013 0.000 2.431 252 A HA 0.258 4.578 4.320 0.000 0.000 0.239 252 A C 0.968 178.565 177.584 0.022 0.000 1.230 252 A CA 0.386 52.433 52.037 0.016 0.000 0.928 252 A CB -0.257 18.754 19.000 0.019 0.000 1.006 252 A HN 0.280 nan 8.150 nan 0.000 0.520 253 T N -0.428 114.143 114.554 0.028 0.000 2.823 253 T HA 0.652 5.002 4.350 0.000 0.000 0.279 253 T C -0.451 174.265 174.700 0.028 0.000 0.998 253 T CA 0.103 62.221 62.100 0.030 0.000 0.994 253 T CB 1.511 70.403 68.868 0.039 0.000 0.960 253 T HN 0.193 nan 8.240 nan 0.000 0.448 254 T N 0.480 115.048 114.554 0.023 0.000 2.821 254 T HA 0.634 4.984 4.350 0.000 0.000 0.306 254 T C 0.798 175.507 174.700 0.015 0.000 1.313 254 T CA -0.258 61.857 62.100 0.025 0.000 1.012 254 T CB 0.938 69.820 68.868 0.024 0.000 1.298 254 T HN 1.629 nan 8.240 nan 0.000 0.502 255 G N 1.113 109.924 108.800 0.019 0.000 2.379 255 G HA2 -0.178 3.782 3.960 0.000 0.000 0.297 255 G HA3 -0.178 3.782 3.960 0.000 0.000 0.297 255 G C -0.283 174.609 174.900 -0.014 0.000 1.004 255 G CA 0.727 45.827 45.100 -0.001 0.000 0.921 255 G HN 0.878 nan 8.290 nan 0.000 0.511 256 D N -1.062 119.334 120.400 -0.006 0.000 2.654 256 D HA 0.718 5.358 4.640 0.000 0.000 0.255 256 D C 0.262 176.535 176.300 -0.046 0.000 1.101 256 D CA -0.732 53.262 54.000 -0.011 0.000 1.116 256 D CB 1.147 41.955 40.800 0.013 0.000 1.348 256 D HN 0.069 nan 8.370 nan 0.000 0.609 257 I N 1.894 122.432 120.570 -0.053 0.000 2.493 257 I HA 0.304 4.474 4.170 0.000 0.000 0.279 257 I C -0.487 175.518 176.117 -0.187 0.000 1.045 257 I CA -0.418 60.771 61.300 -0.184 0.000 1.106 257 I CB 1.438 39.280 38.000 -0.263 0.000 1.216 257 I HN 0.153 nan 8.210 nan 0.000 0.459 258 I N 6.096 126.573 120.570 -0.155 0.000 2.312 258 I HA 0.197 4.367 4.170 0.000 0.000 0.291 258 I C -0.658 175.385 176.117 -0.123 0.000 1.031 258 I CA -0.462 60.820 61.300 -0.031 0.000 1.293 258 I CB 0.597 38.609 38.000 0.020 0.000 1.403 258 I HN 0.370 nan 8.210 nan 0.000 0.484 259 Y N 5.084 125.390 120.300 0.011 0.000 2.336 259 Y HA 0.414 4.964 4.550 0.000 0.000 0.335 259 Y C 0.652 176.579 175.900 0.046 0.000 1.046 259 Y CA -0.599 57.488 58.100 -0.022 0.000 1.198 259 Y CB 1.159 39.571 38.460 -0.081 0.000 1.182 259 Y HN 0.583 nan 8.280 nan 0.000 0.502 260 A N 2.848 125.756 122.820 0.146 0.000 3.105 260 A HA 0.328 4.649 4.320 0.000 0.000 0.336 260 A C -0.121 177.562 177.584 0.166 0.000 1.042 260 A CA -0.518 51.624 52.037 0.176 0.000 0.851 260 A CB -0.417 18.668 19.000 0.142 0.000 1.068 260 A HN 0.763 nan 8.150 nan 0.000 0.477 261 D N -0.345 120.149 120.400 0.157 0.000 2.527 261 D HA 0.233 4.873 4.640 0.000 0.000 0.224 261 D C 0.907 177.268 176.300 0.102 0.000 1.217 261 D CA 0.505 54.472 54.000 -0.055 0.000 0.819 261 D CB -0.216 40.702 40.800 0.196 0.000 1.061 261 D HN 1.097 nan 8.370 nan 0.000 0.515 262 G N 0.283 109.258 108.800 0.291 0.000 2.160 262 G HA2 -0.052 3.908 3.960 0.000 0.000 0.244 262 G HA3 -0.052 3.908 3.960 0.000 0.000 0.244 262 G C 1.250 176.246 174.900 0.160 0.000 1.022 262 G CA 0.514 45.803 45.100 0.315 0.000 0.741 262 G HN 1.345 nan 8.290 nan 0.000 0.508 263 G N -1.093 107.782 108.800 0.125 0.000 2.189 263 G HA2 0.018 3.978 3.960 0.000 0.000 0.267 263 G HA3 0.018 3.978 3.960 0.000 0.000 0.267 263 G C 1.914 176.744 174.900 -0.117 0.000 0.975 263 G CA 1.532 46.633 45.100 0.001 0.000 0.644 263 G HN 2.169 nan 8.290 nan 0.000 0.537 264 A N 0.740 123.479 122.820 -0.135 0.000 1.940 264 A HA -0.150 4.171 4.320 0.000 0.000 0.221 264 A C 1.865 179.194 177.584 -0.425 0.000 1.190 264 A CA 2.600 54.392 52.037 -0.409 0.000 0.647 264 A CB -0.983 17.415 19.000 -1.003 0.000 0.821 264 A HN 1.744 nan 8.150 nan 0.000 0.457 265 H N -1.245 117.548 119.070 -0.463 0.000 2.545 265 H HA 0.032 4.589 4.556 0.000 0.000 0.282 265 H C 1.457 176.592 175.328 -0.322 0.000 1.020 265 H CA 1.542 57.344 56.048 -0.409 0.000 1.243 265 H CB -0.556 28.978 29.762 -0.379 0.000 1.377 265 H HN 0.456 nan 8.280 nan 0.000 0.581 266 T N -2.452 111.712 114.554 -0.650 0.000 3.122 266 T HA 0.126 4.476 4.350 0.000 0.000 0.250 266 T C 0.307 174.828 174.700 -0.299 0.000 1.067 266 T CA -0.549 61.239 62.100 -0.519 0.000 0.966 266 T CB 0.151 68.718 68.868 -0.503 0.000 1.002 266 T HN 0.192 nan 8.240 nan 0.000 0.542 267 Q N 0.748 120.388 119.800 -0.267 0.000 2.340 267 Q HA 0.474 4.814 4.340 0.000 0.000 0.268 267 Q C 0.244 176.138 176.000 -0.178 0.000 1.031 267 Q CA -0.682 55.005 55.803 -0.194 0.000 0.804 267 Q CB 2.325 30.957 28.738 -0.176 0.000 1.286 267 Q HN 0.182 nan 8.270 nan 0.000 0.448 268 L N 2.444 123.585 121.223 -0.136 0.000 2.249 268 L HA 0.254 4.594 4.340 0.000 0.000 0.207 268 L C 0.043 176.851 176.870 -0.103 0.000 1.090 268 L CA 1.387 56.157 54.840 -0.117 0.000 0.802 268 L CB 0.433 42.437 42.059 -0.092 0.000 0.947 268 L HN 0.507 nan 8.230 nan 0.000 0.453 269 L N 0.000 121.168 121.223 -0.092 0.000 2.949 269 L HA 0.000 4.340 4.340 0.000 0.000 0.249 269 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 269 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502