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 3lki_1_A DATA FIRST_RESID -1 DATA SEQUENCE LXXXXXXXXX XXXKKTILCF GEALIDXLAQ PLVKKGXPRA FLQCAGGAPA DATA SEQUENCE NVAVAVARLG GAVQFVGXLG SDXFGDFLFD SFAEAGVVTD GIVRTSTAKT DATA SEQUENCE ALAFVALXXH GERSFSFYRP PAADLLFRVE HFQDASFSDA LIFHACSNSX DATA SEQUENCE TDADIAEVTF EGXRRAQAAG AIVSFDLNFR PXLWPNGENP ASRLWKGLSL DATA SEQUENCE ADVVKLSSEE LDYLANTLAA DANAVIQQLW QGRAQLLLVT DAAGPVHWYT DATA SEQUENCE RTAGGEVPTF XXXXXXXXXX GDAFVGGXLY TFAQQFDDAA ALIDFCHDPE DATA SEQUENCE SIVSTLRFAA AVGALAVXXX XAFTAXPXLS EVLSLIQEQS E 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 -1 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.895 176.870 0.042 0.000 1.165 -1 L CA 0.000 54.870 54.840 0.051 0.000 0.813 -1 L CB 0.000 42.079 42.059 0.033 0.000 0.961 13 K N -0.101 120.317 120.400 0.030 0.000 2.562 13 K HA 0.419 4.739 4.320 0.000 0.000 0.218 13 K C -0.960 175.655 176.600 0.025 0.000 1.374 13 K CA 0.329 56.630 56.287 0.023 0.000 0.996 13 K CB 1.152 33.659 32.500 0.011 0.000 1.127 13 K HN 0.402 nan 8.250 nan 0.000 0.603 14 T N 1.195 115.765 114.554 0.028 0.000 2.907 14 T HA 0.360 4.710 4.350 0.000 0.000 0.298 14 T C 0.171 174.891 174.700 0.033 0.000 1.017 14 T CA -0.080 62.034 62.100 0.023 0.000 1.118 14 T CB 0.779 69.654 68.868 0.011 0.000 0.948 14 T HN 0.014 nan 8.240 nan 0.000 0.531 15 I N 3.728 124.314 120.570 0.026 0.000 2.312 15 I HA 0.242 4.412 4.170 0.000 0.000 0.290 15 I C -0.473 175.643 176.117 -0.000 0.000 1.008 15 I CA -0.792 60.526 61.300 0.031 0.000 1.226 15 I CB 1.154 39.168 38.000 0.023 0.000 1.371 15 I HN 0.274 nan 8.210 nan 0.000 0.468 16 L N 8.578 129.797 121.223 -0.008 0.000 2.264 16 L HA 0.419 4.759 4.340 0.000 0.000 0.287 16 L C -0.654 176.100 176.870 -0.192 0.000 1.039 16 L CA -0.338 54.447 54.840 -0.092 0.000 0.829 16 L CB 0.505 42.521 42.059 -0.071 0.000 1.211 16 L HN 0.575 nan 8.230 nan 0.000 0.427 17 C N 5.878 125.085 119.300 -0.155 0.000 2.285 17 C HA 0.482 4.942 4.460 0.000 0.000 0.335 17 C C -0.078 174.699 174.990 -0.355 0.000 1.267 17 C CA -0.598 58.345 59.018 -0.124 0.000 1.762 17 C CB -0.590 27.211 27.740 0.102 0.000 2.365 17 C HN 0.740 nan 8.230 nan 0.000 0.527 18 F N 3.080 122.683 119.950 -0.578 0.000 2.508 18 F HA 0.864 5.392 4.527 0.000 0.000 0.325 18 F C 0.446 176.004 175.800 -0.404 0.000 1.090 18 F CA 0.953 58.577 58.000 -0.626 0.000 0.945 18 F CB 1.322 40.009 39.000 -0.522 0.000 1.156 18 F HN 0.805 nan 8.300 nan 0.000 0.463 19 G N 4.446 112.262 108.800 -1.641 0.000 2.295 19 G HA2 0.135 4.095 3.960 0.000 0.000 0.155 19 G HA3 0.135 4.095 3.960 0.000 0.000 0.155 19 G C -1.470 173.172 174.900 -0.430 0.000 1.307 19 G CA -0.315 44.156 45.100 -1.049 0.000 1.140 19 G HN 0.831 nan 8.290 nan 0.000 0.470 20 E N 1.050 121.194 120.200 -0.093 0.000 2.204 20 E HA 0.685 5.036 4.350 0.000 0.000 0.276 20 E C -0.511 176.199 176.600 0.183 0.000 0.974 20 E CA -0.183 56.254 56.400 0.062 0.000 0.815 20 E CB 1.691 31.378 29.700 -0.022 0.000 1.119 20 E HN 1.652 nan 8.360 nan 0.000 0.393 21 A N 5.346 128.253 122.820 0.144 0.000 2.359 21 A HA 0.640 4.960 4.320 0.000 0.000 0.303 21 A C -0.526 177.056 177.584 -0.003 0.000 1.066 21 A CA -0.816 51.208 52.037 -0.021 0.000 0.730 21 A CB 0.716 19.645 19.000 -0.118 0.000 1.211 21 A HN 0.687 nan 8.150 nan 0.000 0.439 22 L N 0.206 121.405 121.223 -0.041 0.000 2.510 22 L HA 0.732 5.072 4.340 0.000 0.000 0.252 22 L C -1.618 175.209 176.870 -0.072 0.000 1.091 22 L CA -1.077 53.742 54.840 -0.035 0.000 0.888 22 L CB 1.392 43.445 42.059 -0.010 0.000 1.507 22 L HN 0.410 nan 8.230 nan 0.000 0.407 23 I N 1.814 122.295 120.570 -0.148 0.000 2.336 23 I HA 0.398 4.568 4.170 0.000 0.000 0.292 23 I C -0.149 175.811 176.117 -0.262 0.000 0.991 23 I CA 0.117 61.281 61.300 -0.226 0.000 1.227 23 I CB 1.080 38.778 38.000 -0.503 0.000 1.366 23 I HN 0.581 nan 8.210 nan 0.000 0.466 27 A N 3.250 125.996 122.820 -0.123 0.000 2.488 27 A HA 0.531 4.851 4.320 0.000 0.000 0.249 27 A C 0.276 177.621 177.584 -0.397 0.000 1.083 27 A CA -0.024 51.650 52.037 -0.606 0.000 0.768 27 A CB 0.307 18.999 19.000 -0.514 0.000 1.017 27 A HN 0.601 nan 8.150 nan 0.000 0.496 28 Q N 1.459 120.996 119.800 -0.439 0.000 2.222 28 Q HA 0.423 4.764 4.340 0.000 0.000 0.252 28 Q C -2.433 173.428 176.000 -0.232 0.000 0.926 28 Q CA -2.039 53.611 55.803 -0.255 0.000 0.899 28 Q CB 0.594 29.215 28.738 -0.194 0.000 1.250 28 Q HN 0.473 nan 8.270 nan 0.000 0.441 29 P HA 0.053 nan 4.420 nan 0.000 0.268 29 P C -0.338 176.888 177.300 -0.123 0.000 1.204 29 P CA -0.056 62.962 63.100 -0.136 0.000 0.768 29 P CB 0.434 32.074 31.700 -0.100 0.000 0.842 30 L N 2.954 124.107 121.223 -0.116 0.000 2.513 30 L HA -0.026 4.315 4.340 0.000 0.000 0.272 30 L C 1.733 178.562 176.870 -0.070 0.000 1.187 30 L CA 0.075 54.859 54.840 -0.093 0.000 0.895 30 L CB 0.550 42.560 42.059 -0.082 0.000 1.147 30 L HN 0.271 nan 8.230 nan 0.000 0.483 31 V N 4.741 124.618 119.914 -0.061 0.000 3.444 31 V HA -0.076 4.045 4.120 0.000 0.000 0.271 31 V C 0.726 176.796 176.094 -0.039 0.000 1.188 31 V CA 0.206 62.478 62.300 -0.046 0.000 1.168 31 V CB -1.653 30.146 31.823 -0.040 0.000 0.810 31 V HN 1.002 nan 8.190 nan 0.000 0.500 32 K N 0.396 120.769 120.400 -0.044 0.000 7.247 32 K HA -0.220 4.100 4.320 0.000 0.000 0.645 32 K C -0.171 176.411 176.600 -0.029 0.000 2.569 32 K CA 0.849 57.114 56.287 -0.038 0.000 1.924 32 K CB -0.916 31.562 32.500 -0.036 0.000 1.930 32 K HN 0.271 nan 8.250 nan 0.000 0.292 33 K N 0.405 120.789 120.400 -0.027 0.000 6.595 33 K HA -0.037 4.283 4.320 0.000 0.000 0.817 33 K C 0.443 177.033 176.600 -0.017 0.000 2.257 33 K CA 1.810 58.086 56.287 -0.020 0.000 1.680 33 K CB -1.401 31.089 32.500 -0.017 0.000 2.220 33 K HN 2.017 nan 8.250 nan 0.000 0.275 37 R N 1.644 122.140 120.500 -0.005 0.000 2.679 37 R HA 0.662 5.002 4.340 0.000 0.000 0.268 37 R C -0.280 175.998 176.300 -0.036 0.000 1.044 37 R CA 0.148 56.212 56.100 -0.061 0.000 1.105 37 R CB 0.393 30.630 30.300 -0.105 0.000 0.989 37 R HN 0.557 nan 8.270 nan 0.000 0.447 38 A N 3.104 125.845 122.820 -0.131 0.000 2.311 38 A HA 0.713 5.033 4.320 0.000 0.000 0.334 38 A C -1.285 176.154 177.584 -0.241 0.000 1.139 38 A CA -0.814 51.187 52.037 -0.059 0.000 0.830 38 A CB 0.749 19.723 19.000 -0.042 0.000 1.234 38 A HN 0.652 nan 8.150 nan 0.000 0.483 39 F N 0.420 120.369 119.950 -0.001 0.000 2.529 39 F HA 0.490 5.017 4.527 0.000 0.000 0.320 39 F C -0.236 175.544 175.800 -0.033 0.000 1.118 39 F CA -0.324 57.680 58.000 0.006 0.000 0.915 39 F CB 2.014 41.062 39.000 0.080 0.000 1.161 39 F HN 0.339 nan 8.300 nan 0.000 0.445 40 L N 3.266 124.536 121.223 0.078 0.000 2.289 40 L HA 0.412 4.752 4.340 0.000 0.000 0.285 40 L C -0.100 176.747 176.870 -0.038 0.000 1.049 40 L CA -0.740 54.102 54.840 0.004 0.000 0.804 40 L CB 1.604 43.646 42.059 -0.028 0.000 1.195 40 L HN 0.615 nan 8.230 nan 0.000 0.428 41 Q N 3.055 122.797 119.800 -0.096 0.000 2.288 41 Q HA 0.360 4.700 4.340 0.000 0.000 0.258 41 Q C -1.489 174.415 176.000 -0.160 0.000 0.957 41 Q CA -0.337 55.350 55.803 -0.193 0.000 0.919 41 Q CB 1.231 29.785 28.738 -0.306 0.000 1.185 41 Q HN 0.683 nan 8.270 nan 0.000 0.408 42 C N 3.156 122.404 119.300 -0.087 0.000 2.686 42 C HA 0.690 5.151 4.460 0.000 0.000 0.318 42 C C -0.090 174.965 174.990 0.109 0.000 1.160 42 C CA -0.963 58.082 59.018 0.045 0.000 1.396 42 C CB 1.187 28.929 27.740 0.002 0.000 1.924 42 C HN 0.990 nan 8.230 nan 0.000 0.471 43 A N 2.184 125.124 122.820 0.200 0.000 2.524 43 A HA 0.593 4.913 4.320 0.000 0.000 0.250 43 A C 0.627 178.171 177.584 -0.067 0.000 1.078 43 A CA 0.842 52.893 52.037 0.023 0.000 0.761 43 A CB -0.186 18.684 19.000 -0.217 0.000 1.012 43 A HN 1.332 nan 8.150 nan 0.000 0.500 44 G N 0.066 108.815 108.800 -0.086 0.000 3.086 44 G HA2 0.836 4.796 3.960 0.000 0.000 0.282 44 G HA3 0.836 4.796 3.960 0.000 0.000 0.282 44 G C -0.014 174.844 174.900 -0.070 0.000 1.343 44 G CA -0.272 44.791 45.100 -0.061 0.000 0.895 44 G HN 2.277 nan 8.290 nan 0.000 0.557 45 G N -2.114 106.675 108.800 -0.019 0.000 3.233 45 G HA2 0.435 4.395 3.960 0.000 0.000 0.686 45 G HA3 0.435 4.395 3.960 0.000 0.000 0.686 45 G C 0.670 175.587 174.900 0.028 0.000 1.153 45 G CA 0.485 45.586 45.100 0.002 0.000 0.853 45 G HN 1.796 nan 8.290 nan 0.000 0.582 46 A N 4.040 126.889 122.820 0.049 0.000 1.834 46 A HA 0.138 4.458 4.320 0.000 0.000 0.216 46 A C 0.944 178.604 177.584 0.128 0.000 1.203 46 A CA 2.624 54.706 52.037 0.075 0.000 0.621 46 A CB -1.017 18.023 19.000 0.068 0.000 0.841 46 A HN 0.755 nan 8.150 nan 0.000 0.446 47 P HA -0.062 nan 4.420 nan 0.000 0.223 47 P C 1.423 178.904 177.300 0.302 0.000 1.151 47 P CA 1.673 64.930 63.100 0.262 0.000 0.787 47 P CB -0.115 31.704 31.700 0.198 0.000 0.788 48 A N 1.038 123.990 122.820 0.220 0.000 1.877 48 A HA -0.184 4.136 4.320 0.000 0.000 0.216 48 A C 2.184 179.796 177.584 0.047 0.000 1.186 48 A CA 1.636 53.681 52.037 0.013 0.000 0.620 48 A CB -1.279 17.609 19.000 -0.187 0.000 0.822 48 A HN 0.133 nan 8.150 nan 0.000 0.443 49 N N 0.022 118.732 118.700 0.016 0.000 2.331 49 N HA -0.071 4.669 4.740 0.000 0.000 0.180 49 N C 1.639 177.155 175.510 0.010 0.000 1.019 49 N CA 1.308 54.352 53.050 -0.011 0.000 0.881 49 N CB -0.328 38.147 38.487 -0.019 0.000 0.972 49 N HN 0.271 nan 8.380 nan 0.000 0.435 50 V N 1.586 121.527 119.914 0.045 0.000 2.358 50 V HA -0.142 3.978 4.120 0.000 0.000 0.246 50 V C 2.436 178.533 176.094 0.006 0.000 1.047 50 V CA 1.649 63.953 62.300 0.006 0.000 1.035 50 V CB -0.821 31.005 31.823 0.004 0.000 0.658 50 V HN 0.254 nan 8.190 nan 0.000 0.452 51 A N -0.273 122.594 122.820 0.080 0.000 1.902 51 A HA -0.163 4.158 4.320 0.000 0.000 0.217 51 A C 2.387 180.001 177.584 0.051 0.000 1.181 51 A CA 2.083 54.169 52.037 0.081 0.000 0.623 51 A CB -0.643 18.451 19.000 0.158 0.000 0.818 51 A HN 0.334 nan 8.150 nan 0.000 0.443 52 V N -0.250 119.701 119.914 0.063 0.000 2.358 52 V HA -0.216 3.904 4.120 0.000 0.000 0.246 52 V C 3.049 179.116 176.094 -0.045 0.000 1.047 52 V CA 1.812 64.121 62.300 0.014 0.000 1.035 52 V CB -1.144 30.658 31.823 -0.036 0.000 0.658 52 V HN 0.621 nan 8.190 nan 0.000 0.452 53 A N -0.166 122.618 122.820 -0.060 0.000 1.883 53 A HA -0.175 4.145 4.320 0.000 0.000 0.217 53 A C 2.394 179.897 177.584 -0.135 0.000 1.186 53 A CA 2.180 54.155 52.037 -0.104 0.000 0.624 53 A CB -0.720 18.218 19.000 -0.102 0.000 0.822 53 A HN 0.334 nan 8.150 nan 0.000 0.444 54 V N -0.163 119.692 119.914 -0.098 0.000 2.343 54 V HA -0.251 3.869 4.120 0.000 0.000 0.247 54 V C 3.061 179.105 176.094 -0.084 0.000 1.051 54 V CA 1.961 64.210 62.300 -0.085 0.000 1.036 54 V CB -1.262 30.552 31.823 -0.016 0.000 0.654 54 V HN 0.628 nan 8.190 nan 0.000 0.451 55 A N -0.056 122.733 122.820 -0.052 0.000 1.902 55 A HA -0.242 4.079 4.320 0.000 0.000 0.217 55 A C 2.365 179.903 177.584 -0.078 0.000 1.181 55 A CA 1.905 53.918 52.037 -0.041 0.000 0.623 55 A CB -0.514 18.474 19.000 -0.020 0.000 0.818 55 A HN 0.512 nan 8.150 nan 0.000 0.443 56 R N -0.584 119.851 120.500 -0.109 0.000 2.096 56 R HA -0.026 4.314 4.340 0.000 0.000 0.235 56 R C 1.875 178.061 176.300 -0.189 0.000 1.127 56 R CA 1.379 57.401 56.100 -0.131 0.000 0.968 56 R CB -0.461 29.756 30.300 -0.139 0.000 0.861 56 R HN 0.513 nan 8.270 nan 0.000 0.440 57 L N -0.897 120.139 121.223 -0.312 0.000 2.376 57 L HA 0.030 4.370 4.340 0.000 0.000 0.219 57 L C 1.259 177.867 176.870 -0.437 0.000 1.133 57 L CA 0.923 55.424 54.840 -0.565 0.000 0.816 57 L CB -0.054 41.329 42.059 -1.127 0.000 0.933 57 L HN 0.558 nan 8.230 nan 0.000 0.449 58 G N -0.606 108.086 108.800 -0.180 0.000 2.154 58 G HA2 -0.161 3.799 3.960 0.000 0.000 0.186 58 G HA3 -0.161 3.799 3.960 0.000 0.000 0.186 58 G C 0.404 175.408 174.900 0.173 0.000 1.000 58 G CA -0.358 44.756 45.100 0.022 0.000 0.664 58 G HN 0.488 nan 8.290 nan 0.000 0.513 59 G N -0.250 108.670 108.800 0.200 0.000 2.537 59 G HA2 0.726 4.686 3.960 0.000 0.000 0.273 59 G HA3 0.726 4.686 3.960 0.000 0.000 0.273 59 G C 0.376 175.338 174.900 0.103 0.000 1.189 59 G CA 0.414 45.665 45.100 0.251 0.000 0.881 59 G HN 1.521 nan 8.290 nan 0.000 0.535 60 A N 0.013 122.876 122.820 0.071 0.000 2.310 60 A HA 0.571 4.891 4.320 0.000 0.000 0.300 60 A C -0.290 177.309 177.584 0.025 0.000 1.269 60 A CA -0.441 51.618 52.037 0.036 0.000 0.909 60 A CB 0.616 19.631 19.000 0.026 0.000 1.144 60 A HN 1.512 nan 8.150 nan 0.000 0.540 61 V N 3.072 122.992 119.914 0.009 0.000 2.971 61 V HA 0.685 4.805 4.120 0.000 0.000 0.309 61 V C -0.943 175.132 176.094 -0.032 0.000 1.130 61 V CA -0.524 61.773 62.300 -0.005 0.000 0.964 61 V CB 2.048 33.873 31.823 0.003 0.000 1.029 61 V HN 1.050 nan 8.190 nan 0.000 0.427 62 Q N 4.224 123.994 119.800 -0.050 0.000 2.356 62 Q HA 0.530 4.870 4.340 0.000 0.000 0.270 62 Q C -2.204 173.728 176.000 -0.113 0.000 1.058 62 Q CA -0.676 55.075 55.803 -0.086 0.000 0.802 62 Q CB 2.221 30.912 28.738 -0.078 0.000 1.303 62 Q HN 0.771 nan 8.270 nan 0.000 0.444 63 F N 4.157 123.892 119.950 -0.358 0.000 2.427 63 F HA 0.547 5.074 4.527 0.000 0.000 0.346 63 F C -1.491 174.128 175.800 -0.302 0.000 1.120 63 F CA -0.572 57.160 58.000 -0.446 0.000 1.033 63 F CB 1.293 39.702 39.000 -0.985 0.000 1.126 63 F HN 0.322 nan 8.300 nan 0.000 0.462 64 V N 6.176 125.527 119.914 -0.939 0.000 2.384 64 V HA 0.912 5.032 4.120 0.000 0.000 0.287 64 V C 0.115 175.654 176.094 -0.926 0.000 1.020 64 V CA -0.036 61.942 62.300 -0.536 0.000 0.850 64 V CB 0.709 32.489 31.823 -0.072 0.000 0.987 64 V HN 1.099 nan 8.190 nan 0.000 0.436 68 G N 0.135 109.007 108.800 0.121 0.000 2.594 68 G HA2 0.316 4.276 3.960 0.000 0.000 0.243 68 G HA3 0.316 4.276 3.960 0.000 0.000 0.243 68 G C 0.579 175.527 174.900 0.080 0.000 1.229 68 G CA -0.172 44.984 45.100 0.094 0.000 0.843 68 G HN 0.634 nan 8.290 nan 0.000 0.578 69 S N 0.058 115.787 115.700 0.049 0.000 2.650 69 S HA 0.041 4.511 4.470 0.000 0.000 0.219 69 S C 0.644 175.252 174.600 0.013 0.000 0.960 69 S CA 0.342 58.554 58.200 0.021 0.000 0.925 69 S CB -0.341 62.861 63.200 0.004 0.000 0.775 69 S HN 0.823 nan 8.310 nan 0.000 0.525 73 G N 0.864 109.818 108.800 0.257 0.000 2.440 73 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 73 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 73 G C 1.240 176.256 174.900 0.194 0.000 1.154 73 G CA 1.680 46.900 45.100 0.200 0.000 0.767 73 G HN 0.294 nan 8.290 nan 0.000 0.552 74 D N 0.002 120.487 120.400 0.142 0.000 2.117 74 D HA -0.109 4.531 4.640 0.000 0.000 0.197 74 D C 1.981 178.386 176.300 0.176 0.000 0.987 74 D CA 0.587 54.657 54.000 0.117 0.000 0.829 74 D CB -0.383 40.444 40.800 0.045 0.000 0.961 74 D HN 0.308 nan 8.370 nan 0.000 0.460 75 F N 1.469 121.450 119.950 0.051 0.000 2.102 75 F HA -0.127 4.400 4.527 0.000 0.000 0.298 75 F C 2.130 177.920 175.800 -0.017 0.000 1.105 75 F CA 1.120 59.136 58.000 0.027 0.000 1.239 75 F CB -0.389 38.640 39.000 0.047 0.000 0.991 75 F HN -0.124 nan 8.300 nan 0.000 0.474 76 L N -1.197 119.960 121.223 -0.110 0.000 2.056 76 L HA -0.196 4.144 4.340 0.000 0.000 0.207 76 L C 2.449 179.110 176.870 -0.348 0.000 1.078 76 L CA 1.462 56.068 54.840 -0.390 0.000 0.749 76 L CB -0.902 41.048 42.059 -0.182 0.000 0.901 76 L HN 0.208 nan 8.230 nan 0.000 0.433 77 F N 1.275 121.164 119.950 -0.101 0.000 2.095 77 F HA -0.284 4.243 4.527 0.000 0.000 0.298 77 F C 2.270 178.059 175.800 -0.018 0.000 1.104 77 F CA 1.852 59.894 58.000 0.070 0.000 1.232 77 F CB -0.108 38.941 39.000 0.081 0.000 0.987 77 F HN 0.122 nan 8.300 nan 0.000 0.475 78 D N -0.259 120.245 120.400 0.173 0.000 2.117 78 D HA -0.159 4.481 4.640 0.000 0.000 0.197 78 D C 2.482 178.676 176.300 -0.175 0.000 0.987 78 D CA 1.600 55.626 54.000 0.043 0.000 0.829 78 D CB -0.551 40.255 40.800 0.009 0.000 0.961 78 D HN 0.246 nan 8.370 nan 0.000 0.460 79 S N 0.243 115.683 115.700 -0.433 0.000 2.370 79 S HA -0.147 4.323 4.470 0.000 0.000 0.226 79 S C 1.794 176.177 174.600 -0.363 0.000 1.033 79 S CA 0.725 58.608 58.200 -0.529 0.000 1.011 79 S CB -0.339 62.349 63.200 -0.854 0.000 0.852 79 S HN 0.167 nan 8.310 nan 0.000 0.457 80 F N 1.890 121.654 119.950 -0.311 0.000 2.075 80 F HA -0.045 4.482 4.527 0.000 0.000 0.297 80 F C 2.643 178.297 175.800 -0.244 0.000 1.113 80 F CA 0.501 58.324 58.000 -0.294 0.000 1.218 80 F CB -1.325 37.456 39.000 -0.365 0.000 0.984 80 F HN 0.172 nan 8.300 nan 0.000 0.472 81 A N -0.151 122.630 122.820 -0.066 0.000 1.917 81 A HA -0.244 4.076 4.320 0.000 0.000 0.219 81 A C 2.131 179.696 177.584 -0.032 0.000 1.182 81 A CA 2.067 54.066 52.037 -0.063 0.000 0.633 81 A CB -0.912 18.076 19.000 -0.020 0.000 0.819 81 A HN 0.472 nan 8.150 nan 0.000 0.448 82 E N -0.569 119.602 120.200 -0.049 0.000 2.150 82 E HA -0.032 4.318 4.350 0.000 0.000 0.193 82 E C 2.127 178.699 176.600 -0.046 0.000 0.985 82 E CA 0.812 57.184 56.400 -0.046 0.000 0.814 82 E CB -0.228 29.432 29.700 -0.066 0.000 0.752 82 E HN 0.631 nan 8.360 nan 0.000 0.466 83 A N 0.070 122.857 122.820 -0.055 0.000 2.119 83 A HA 0.147 4.467 4.320 0.000 0.000 0.217 83 A C 1.814 179.382 177.584 -0.028 0.000 1.153 83 A CA 1.085 53.094 52.037 -0.046 0.000 0.692 83 A CB -0.225 18.747 19.000 -0.046 0.000 0.799 83 A HN 0.360 nan 8.150 nan 0.000 0.458 84 G N -2.027 106.761 108.800 -0.019 0.000 2.148 84 G HA2 -0.154 3.806 3.960 0.000 0.000 0.203 84 G HA3 -0.154 3.806 3.960 0.000 0.000 0.203 84 G C 0.079 174.969 174.900 -0.016 0.000 0.993 84 G CA -0.032 45.059 45.100 -0.015 0.000 0.661 84 G HN 0.742 nan 8.290 nan 0.000 0.518 85 V N 1.534 121.440 119.914 -0.012 0.000 2.555 85 V HA 0.392 4.512 4.120 0.000 0.000 0.286 85 V C 1.357 177.400 176.094 -0.086 0.000 1.044 85 V CA -0.505 61.772 62.300 -0.038 0.000 1.026 85 V CB 1.615 33.428 31.823 -0.017 0.000 0.981 85 V HN 0.267 nan 8.190 nan 0.000 0.480 86 V N 5.266 125.130 119.914 -0.083 0.000 2.585 86 V HA 0.098 4.218 4.120 0.000 0.000 0.296 86 V C 1.355 177.366 176.094 -0.139 0.000 1.035 86 V CA 0.899 63.151 62.300 -0.081 0.000 1.084 86 V CB 1.152 32.947 31.823 -0.047 0.000 0.953 86 V HN 1.126 nan 8.190 nan 0.000 0.483 87 T N -1.382 113.088 114.554 -0.139 0.000 3.044 87 T HA 0.051 4.401 4.350 0.000 0.000 0.260 87 T C 0.866 175.563 174.700 -0.004 0.000 1.019 87 T CA 0.307 62.295 62.100 -0.186 0.000 0.921 87 T CB -0.228 68.335 68.868 -0.509 0.000 1.053 87 T HN 0.739 nan 8.240 nan 0.000 0.533 88 D N 1.533 121.953 120.400 0.033 0.000 2.392 88 D HA 0.106 4.746 4.640 0.000 0.000 0.228 88 D C 1.778 178.130 176.300 0.087 0.000 1.003 88 D CA 0.520 54.570 54.000 0.085 0.000 0.917 88 D CB -0.564 40.277 40.800 0.070 0.000 0.890 88 D HN 0.504 nan 8.370 nan 0.000 0.532 89 G N -0.207 108.630 108.800 0.061 0.000 3.088 89 G HA2 0.193 4.153 3.960 0.000 0.000 0.217 89 G HA3 0.193 4.153 3.960 0.000 0.000 0.217 89 G C 0.439 175.424 174.900 0.142 0.000 1.159 89 G CA -0.425 44.730 45.100 0.093 0.000 0.760 89 G HN 0.246 nan 8.290 nan 0.000 0.550 90 I N 1.867 122.520 120.570 0.139 0.000 2.474 90 I HA 0.290 4.460 4.170 0.000 0.000 0.287 90 I C 0.283 176.516 176.117 0.194 0.000 1.048 90 I CA -0.693 60.728 61.300 0.202 0.000 1.383 90 I CB 1.673 39.827 38.000 0.257 0.000 1.412 90 I HN -0.089 nan 8.210 nan 0.000 0.531 91 V N 4.292 124.295 119.914 0.149 0.000 2.919 91 V HA 0.724 4.845 4.120 0.000 0.000 0.316 91 V C -0.390 175.714 176.094 0.018 0.000 1.077 91 V CA -0.967 61.336 62.300 0.005 0.000 0.977 91 V CB 1.985 33.639 31.823 -0.282 0.000 1.039 91 V HN 0.621 nan 8.190 nan 0.000 0.441 92 R N 0.666 121.154 120.500 -0.020 0.000 2.892 92 R HA 0.864 5.204 4.340 0.000 0.000 0.265 92 R C -0.631 175.653 176.300 -0.027 0.000 1.025 92 R CA -0.556 55.548 56.100 0.007 0.000 0.982 92 R CB 1.725 32.037 30.300 0.019 0.000 1.185 92 R HN 0.986 nan 8.270 nan 0.000 0.484 93 T N -1.358 113.198 114.554 0.002 0.000 2.942 93 T HA 0.290 4.640 4.350 0.000 0.000 0.327 93 T C -0.154 174.558 174.700 0.020 0.000 1.360 93 T CA -0.368 61.734 62.100 0.004 0.000 1.055 93 T CB 1.277 70.146 68.868 0.001 0.000 1.261 93 T HN 0.410 nan 8.240 nan 0.000 0.485 94 S N 1.402 117.113 115.700 0.018 0.000 2.523 94 S HA 0.086 4.556 4.470 0.000 0.000 0.217 94 S C 1.928 176.544 174.600 0.027 0.000 0.996 94 S CA 0.168 58.381 58.200 0.021 0.000 0.921 94 S CB 0.184 63.392 63.200 0.013 0.000 0.829 94 S HN 0.837 nan 8.310 nan 0.000 0.495 95 T N 2.439 117.009 114.554 0.027 0.000 2.881 95 T HA 0.167 4.517 4.350 0.000 0.000 0.270 95 T C 0.668 175.390 174.700 0.038 0.000 1.068 95 T CA 1.202 63.320 62.100 0.030 0.000 1.131 95 T CB -0.066 68.820 68.868 0.030 0.000 0.871 95 T HN 0.470 nan 8.240 nan 0.000 0.479 96 A N 0.270 123.117 122.820 0.045 0.000 2.587 96 A HA 0.639 4.959 4.320 0.000 0.000 0.293 96 A C -1.028 176.598 177.584 0.069 0.000 1.087 96 A CA -1.022 51.048 52.037 0.056 0.000 0.692 96 A CB 1.349 20.382 19.000 0.054 0.000 1.291 96 A HN -0.063 nan 8.150 nan 0.000 0.407 97 K N 0.911 121.361 120.400 0.084 0.000 2.118 97 K HA 0.443 4.763 4.320 0.000 0.000 0.264 97 K C -0.017 176.648 176.600 0.109 0.000 1.000 97 K CA -0.189 56.163 56.287 0.107 0.000 0.929 97 K CB 0.781 33.355 32.500 0.122 0.000 1.021 97 K HN 0.732 nan 8.250 nan 0.000 0.463 98 T N 1.740 116.374 114.554 0.134 0.000 2.908 98 T HA 0.109 4.459 4.350 0.000 0.000 0.301 98 T C 0.425 175.155 174.700 0.049 0.000 1.019 98 T CA -0.100 62.066 62.100 0.109 0.000 1.152 98 T CB 0.416 69.384 68.868 0.166 0.000 0.966 98 T HN 0.573 nan 8.240 nan 0.000 0.540 99 A N 3.935 126.779 122.820 0.039 0.000 2.466 99 A HA 0.527 4.847 4.320 0.000 0.000 0.238 99 A C -0.032 177.520 177.584 -0.052 0.000 1.074 99 A CA -0.262 51.800 52.037 0.042 0.000 0.774 99 A CB 0.034 19.071 19.000 0.062 0.000 1.015 99 A HN 0.822 nan 8.150 nan 0.000 0.498 100 L N 0.673 121.891 121.223 -0.009 0.000 2.386 100 L HA 0.645 4.985 4.340 0.000 0.000 0.271 100 L C 0.121 176.963 176.870 -0.047 0.000 0.993 100 L CA -0.574 54.139 54.840 -0.211 0.000 0.819 100 L CB 2.168 43.988 42.059 -0.398 0.000 1.294 100 L HN 0.752 nan 8.230 nan 0.000 0.414 101 A N 3.238 125.930 122.820 -0.213 0.000 2.399 101 A HA 0.666 4.986 4.320 0.000 0.000 0.327 101 A C -1.039 176.362 177.584 -0.306 0.000 1.367 101 A CA -0.289 51.667 52.037 -0.134 0.000 0.842 101 A CB -0.022 19.041 19.000 0.106 0.000 1.142 101 A HN 0.473 nan 8.150 nan 0.000 0.495 102 F N 1.558 121.399 119.950 -0.180 0.000 2.410 102 F HA 0.473 5.001 4.527 0.000 0.000 0.348 102 F C 0.440 176.158 175.800 -0.137 0.000 1.106 102 F CA -0.053 57.881 58.000 -0.109 0.000 1.163 102 F CB 1.877 40.823 39.000 -0.090 0.000 1.129 102 F HN 0.290 nan 8.300 nan 0.000 0.516 103 V N 4.172 124.125 119.914 0.064 0.000 2.525 103 V HA 0.900 5.020 4.120 0.000 0.000 0.299 103 V C -0.881 175.137 176.094 -0.126 0.000 1.034 103 V CA -0.203 61.974 62.300 -0.206 0.000 0.863 103 V CB 1.051 32.730 31.823 -0.240 0.000 0.999 103 V HN 0.938 nan 8.190 nan 0.000 0.423 104 A N 6.655 129.351 122.820 -0.206 0.000 2.539 104 A HA 0.985 5.305 4.320 0.000 0.000 0.272 104 A C -1.558 175.905 177.584 -0.200 0.000 1.286 104 A CA -0.737 51.212 52.037 -0.147 0.000 0.792 104 A CB 1.612 20.578 19.000 -0.056 0.000 1.355 104 A HN 0.757 nan 8.150 nan 0.000 0.472 109 G N 1.949 110.830 108.800 0.134 0.000 3.876 109 G HA2 -0.100 3.860 3.960 0.000 0.000 0.203 109 G HA3 -0.100 3.860 3.960 0.000 0.000 0.203 109 G C -0.110 174.807 174.900 0.029 0.000 1.162 109 G CA 0.252 45.400 45.100 0.080 0.000 0.903 109 G HN 0.389 nan 8.290 nan 0.000 0.390 110 E N -0.544 119.662 120.200 0.010 0.000 2.391 110 E HA 0.626 4.976 4.350 0.000 0.000 0.256 110 E C -0.690 175.870 176.600 -0.065 0.000 0.975 110 E CA -1.163 55.227 56.400 -0.016 0.000 0.881 110 E CB 0.941 30.647 29.700 0.010 0.000 1.728 110 E HN 0.238 nan 8.360 nan 0.000 0.446 111 R N 0.549 120.991 120.500 -0.096 0.000 2.537 111 R HA 0.251 4.591 4.340 0.000 0.000 0.281 111 R C -0.676 175.437 176.300 -0.311 0.000 0.988 111 R CA 0.422 56.361 56.100 -0.269 0.000 1.077 111 R CB 0.184 30.316 30.300 -0.279 0.000 0.932 111 R HN 0.203 nan 8.270 nan 0.000 0.409 112 S N 2.450 117.875 115.700 -0.459 0.000 2.513 112 S HA 0.598 5.068 4.470 0.000 0.000 0.299 112 S C -1.032 173.265 174.600 -0.504 0.000 1.087 112 S CA -0.727 57.304 58.200 -0.281 0.000 1.012 112 S CB 0.941 64.060 63.200 -0.135 0.000 1.044 112 S HN 0.311 nan 8.310 nan 0.000 0.485 113 F N 1.013 120.941 119.950 -0.036 0.000 2.561 113 F HA 0.723 5.250 4.527 0.000 0.000 0.321 113 F C 0.556 176.257 175.800 -0.165 0.000 1.065 113 F CA -0.656 57.252 58.000 -0.153 0.000 0.934 113 F CB 2.113 41.013 39.000 -0.167 0.000 1.215 113 F HN 0.481 nan 8.300 nan 0.000 0.471 114 S N 2.156 117.797 115.700 -0.099 0.000 2.680 114 S HA 0.583 5.053 4.470 0.000 0.000 0.262 114 S C -1.623 172.935 174.600 -0.070 0.000 1.138 114 S CA -0.421 57.765 58.200 -0.023 0.000 1.072 114 S CB -0.021 63.216 63.200 0.062 0.000 1.097 114 S HN 0.384 nan 8.310 nan 0.000 0.468 115 F N 3.595 123.644 119.950 0.164 0.000 2.420 115 F HA 0.445 4.972 4.527 0.000 0.000 0.342 115 F C -0.162 175.664 175.800 0.044 0.000 1.113 115 F CA -0.594 57.497 58.000 0.152 0.000 1.059 115 F CB 0.997 40.032 39.000 0.059 0.000 1.128 115 F HN 0.541 nan 8.300 nan 0.000 0.475 116 Y N 3.498 123.938 120.300 0.232 0.000 2.907 116 Y HA 0.475 5.025 4.550 0.000 0.000 0.332 116 Y C 0.164 176.132 175.900 0.113 0.000 1.211 116 Y CA -0.419 57.768 58.100 0.144 0.000 1.387 116 Y CB 0.410 38.943 38.460 0.122 0.000 1.396 116 Y HN 0.487 nan 8.280 nan 0.000 0.519 117 R N 2.987 123.572 120.500 0.141 0.000 4.167 117 R HA 0.183 4.523 4.340 0.000 0.000 0.253 117 R C -3.421 172.884 176.300 0.007 0.000 1.057 117 R CA -1.078 55.065 56.100 0.072 0.000 1.305 117 R CB 1.249 31.590 30.300 0.068 0.000 1.245 117 R HN 0.256 nan 8.270 nan 0.000 0.550 118 P HA 0.417 nan 4.420 nan 0.000 0.278 118 P C -2.456 174.853 177.300 0.015 0.000 1.258 118 P CA -1.016 62.081 63.100 -0.006 0.000 0.811 118 P CB 0.737 32.420 31.700 -0.029 0.000 1.063 119 P HA 0.572 nan 4.420 nan 0.000 0.279 119 P C -1.286 176.046 177.300 0.054 0.000 1.276 119 P CA -0.476 62.644 63.100 0.035 0.000 0.801 119 P CB 0.916 32.639 31.700 0.040 0.000 1.127 120 A N -1.094 121.754 122.820 0.046 0.000 2.590 120 A HA 0.528 4.848 4.320 0.000 0.000 0.296 120 A C 0.610 178.225 177.584 0.052 0.000 1.050 120 A CA -0.076 51.995 52.037 0.057 0.000 0.697 120 A CB 0.482 19.511 19.000 0.049 0.000 1.277 120 A HN 0.459 nan 8.150 nan 0.000 0.411 121 A N 0.966 123.824 122.820 0.064 0.000 1.892 121 A HA -0.142 4.178 4.320 0.000 0.000 0.218 121 A C 1.535 179.160 177.584 0.069 0.000 1.188 121 A CA 2.772 54.849 52.037 0.066 0.000 0.631 121 A CB -1.038 18.011 19.000 0.081 0.000 0.822 121 A HN 1.433 nan 8.150 nan 0.000 0.447 122 D N -0.868 119.571 120.400 0.066 0.000 2.221 122 D HA -0.146 4.494 4.640 0.000 0.000 0.204 122 D C 1.355 177.676 176.300 0.035 0.000 0.982 122 D CA 0.967 54.999 54.000 0.052 0.000 0.857 122 D CB -0.263 40.554 40.800 0.028 0.000 0.934 122 D HN 0.233 nan 8.370 nan 0.000 0.475 123 L N 0.023 121.261 121.223 0.026 0.000 2.465 123 L HA 0.141 4.481 4.340 0.000 0.000 0.224 123 L C 1.780 178.689 176.870 0.065 0.000 1.145 123 L CA 0.971 55.822 54.840 0.018 0.000 0.834 123 L CB -0.587 41.467 42.059 -0.008 0.000 0.944 123 L HN 0.316 nan 8.230 nan 0.000 0.451 124 L N -2.343 118.932 121.223 0.086 0.000 2.592 124 L HA 0.056 4.396 4.340 0.000 0.000 0.227 124 L C 0.633 177.597 176.870 0.157 0.000 1.127 124 L CA -0.338 54.561 54.840 0.098 0.000 0.884 124 L CB -0.344 41.754 42.059 0.064 0.000 1.065 124 L HN 0.023 nan 8.230 nan 0.000 0.457 125 F N 2.216 122.190 119.950 0.040 0.000 2.578 125 F HA 0.135 4.662 4.527 0.000 0.000 0.376 125 F C 0.826 176.728 175.800 0.170 0.000 1.085 125 F CA 0.049 58.104 58.000 0.093 0.000 1.260 125 F CB 0.286 39.318 39.000 0.053 0.000 1.095 125 F HN -0.039 nan 8.300 nan 0.000 0.573 126 R N 4.008 124.591 120.500 0.139 0.000 2.873 126 R HA 0.341 4.682 4.340 0.000 0.000 0.264 126 R C 0.878 177.062 176.300 -0.193 0.000 1.026 126 R CA -0.746 55.342 56.100 -0.020 0.000 1.002 126 R CB 1.168 31.373 30.300 -0.158 0.000 1.174 126 R HN 0.590 nan 8.270 nan 0.000 0.488 127 V N 1.833 121.720 119.914 -0.044 0.000 2.392 127 V HA -0.246 3.874 4.120 0.000 0.000 0.249 127 V C 2.152 178.248 176.094 0.004 0.000 1.059 127 V CA 2.264 64.611 62.300 0.077 0.000 1.051 127 V CB -0.530 31.368 31.823 0.125 0.000 0.658 127 V HN 0.749 nan 8.190 nan 0.000 0.455 128 E N -0.497 119.585 120.200 -0.196 0.000 2.409 128 E HA -0.248 4.102 4.350 0.000 0.000 0.198 128 E C 1.684 178.118 176.600 -0.277 0.000 1.024 128 E CA 1.208 57.483 56.400 -0.208 0.000 0.861 128 E CB -0.526 29.012 29.700 -0.270 0.000 0.788 128 E HN 0.695 nan 8.360 nan 0.000 0.521 129 H N -0.019 118.842 119.070 -0.349 0.000 2.529 129 H HA 0.112 4.668 4.556 0.000 0.000 0.277 129 H C 0.106 175.349 175.328 -0.142 0.000 0.999 129 H CA 0.177 55.909 56.048 -0.527 0.000 1.256 129 H CB -0.284 28.613 29.762 -1.441 0.000 1.402 129 H HN 0.084 nan 8.280 nan 0.000 0.566 130 F N 1.903 122.002 119.950 0.248 0.000 2.471 130 F HA 0.128 4.655 4.527 0.000 0.000 0.353 130 F C 0.884 176.837 175.800 0.255 0.000 1.113 130 F CA -0.082 58.155 58.000 0.394 0.000 1.262 130 F CB 0.654 39.978 39.000 0.540 0.000 1.146 130 F HN -0.092 nan 8.300 nan 0.000 0.578 131 Q N 1.929 121.985 119.800 0.427 0.000 2.316 131 Q HA 0.117 4.457 4.340 0.000 0.000 0.264 131 Q C 0.548 176.709 176.000 0.269 0.000 0.987 131 Q CA -0.418 55.541 55.803 0.260 0.000 0.852 131 Q CB 1.563 30.400 28.738 0.165 0.000 1.287 131 Q HN 0.680 nan 8.270 nan 0.000 0.448 132 D N 2.591 123.141 120.400 0.249 0.000 2.182 132 D HA -0.172 4.468 4.640 0.000 0.000 0.201 132 D C 1.430 177.844 176.300 0.189 0.000 0.986 132 D CA 1.709 55.864 54.000 0.257 0.000 0.847 132 D CB 0.477 41.364 40.800 0.145 0.000 0.942 132 D HN 0.667 nan 8.370 nan 0.000 0.467 133 A N -0.376 122.514 122.820 0.117 0.000 1.933 133 A HA -0.159 4.161 4.320 0.000 0.000 0.218 133 A C 2.376 179.981 177.584 0.035 0.000 1.175 133 A CA 1.925 54.005 52.037 0.071 0.000 0.628 133 A CB -0.637 18.396 19.000 0.056 0.000 0.814 133 A HN 0.259 nan 8.150 nan 0.000 0.444 134 S N -0.608 115.080 115.700 -0.020 0.000 2.356 134 S HA -0.111 4.360 4.470 0.000 0.000 0.223 134 S C 1.591 176.071 174.600 -0.199 0.000 1.032 134 S CA 1.585 59.694 58.200 -0.152 0.000 1.005 134 S CB -0.534 62.496 63.200 -0.285 0.000 0.867 134 S HN 0.560 nan 8.310 nan 0.000 0.449 135 F N 2.148 122.110 119.950 0.021 0.000 2.146 135 F HA -0.041 4.486 4.527 0.000 0.000 0.298 135 F C 2.781 178.578 175.800 -0.005 0.000 1.096 135 F CA 0.861 58.850 58.000 -0.018 0.000 1.275 135 F CB -1.026 37.916 39.000 -0.097 0.000 1.008 135 F HN 0.073 nan 8.300 nan 0.000 0.480 136 S N -0.697 115.106 115.700 0.171 0.000 2.383 136 S HA -0.256 4.214 4.470 0.000 0.000 0.229 136 S C 1.538 176.179 174.600 0.069 0.000 1.030 136 S CA 1.776 60.035 58.200 0.099 0.000 1.002 136 S CB -0.450 62.795 63.200 0.075 0.000 0.829 136 S HN 0.409 nan 8.310 nan 0.000 0.467 137 D N 0.750 121.182 120.400 0.054 0.000 2.339 137 D HA 0.288 4.929 4.640 0.000 0.000 0.217 137 D C 0.263 176.587 176.300 0.039 0.000 1.050 137 D CA 0.029 54.052 54.000 0.037 0.000 0.856 137 D CB 0.047 40.861 40.800 0.023 0.000 0.922 137 D HN 0.321 nan 8.370 nan 0.000 0.518 138 A N 0.374 123.227 122.820 0.056 0.000 2.320 138 A HA 0.385 4.705 4.320 0.000 0.000 0.287 138 A C 0.670 178.310 177.584 0.094 0.000 1.181 138 A CA -0.455 51.626 52.037 0.073 0.000 0.831 138 A CB 0.685 19.745 19.000 0.099 0.000 1.102 138 A HN 0.320 nan 8.150 nan 0.000 0.513 139 L N 3.055 124.331 121.223 0.089 0.000 2.354 139 L HA 0.450 4.790 4.340 0.000 0.000 0.212 139 L C 0.161 177.112 176.870 0.135 0.000 1.091 139 L CA 1.338 56.236 54.840 0.096 0.000 0.828 139 L CB -0.105 42.003 42.059 0.082 0.000 0.973 139 L HN 0.638 nan 8.230 nan 0.000 0.461 140 I N -1.019 119.643 120.570 0.152 0.000 2.656 140 I HA 0.216 4.386 4.170 0.000 0.000 0.292 140 I C -1.614 174.648 176.117 0.242 0.000 1.144 140 I CA -0.637 60.786 61.300 0.205 0.000 1.038 140 I CB 2.404 40.520 38.000 0.194 0.000 1.244 140 I HN -0.170 nan 8.210 nan 0.000 0.420 141 F N 5.706 125.743 119.950 0.144 0.000 2.427 141 F HA 0.497 5.024 4.527 0.000 0.000 0.348 141 F C -0.601 175.332 175.800 0.221 0.000 1.125 141 F CA -0.343 57.740 58.000 0.139 0.000 0.989 141 F CB 0.766 39.836 39.000 0.116 0.000 1.165 141 F HN 0.467 nan 8.300 nan 0.000 0.442 142 H N 4.754 123.671 119.070 -0.255 0.000 2.489 142 H HA 0.828 5.385 4.556 0.000 0.000 0.343 142 H C -1.526 173.723 175.328 -0.131 0.000 1.086 142 H CA -0.298 55.713 56.048 -0.061 0.000 1.198 142 H CB 1.510 31.269 29.762 -0.005 0.000 1.490 142 H HN 0.869 nan 8.280 nan 0.000 0.504 143 A N 3.274 125.836 122.820 -0.429 0.000 2.566 143 A HA 0.692 5.012 4.320 0.000 0.000 0.292 143 A C -1.080 176.501 177.584 -0.005 0.000 1.112 143 A CA -0.515 51.438 52.037 -0.140 0.000 0.707 143 A CB 0.765 19.898 19.000 0.222 0.000 1.302 143 A HN 0.784 nan 8.150 nan 0.000 0.409 144 C N -0.605 118.778 119.300 0.139 0.000 2.973 144 C HA 0.653 5.113 4.460 0.000 0.000 0.329 144 C C 1.997 177.223 174.990 0.394 0.000 1.327 144 C CA 0.274 59.401 59.018 0.182 0.000 1.632 144 C CB 1.884 29.659 27.740 0.058 0.000 2.098 144 C HN 1.157 nan 8.230 nan 0.000 0.469 145 S N 0.728 116.635 115.700 0.345 0.000 2.561 145 S HA -0.098 4.373 4.470 0.000 0.000 0.225 145 S C 0.942 175.743 174.600 0.335 0.000 0.977 145 S CA 0.991 59.473 58.200 0.469 0.000 0.926 145 S CB -0.491 63.009 63.200 0.500 0.000 0.769 145 S HN 0.745 nan 8.310 nan 0.000 0.533 146 N N 2.593 121.396 118.700 0.171 0.000 2.381 146 N HA -0.023 4.717 4.740 0.000 0.000 0.182 146 N C 1.102 176.557 175.510 -0.092 0.000 1.025 146 N CA 1.008 54.064 53.050 0.009 0.000 0.888 146 N CB -0.315 38.156 38.487 -0.027 0.000 0.965 146 N HN 0.755 nan 8.380 nan 0.000 0.438 150 D N 0.465 120.674 120.400 -0.318 0.000 2.552 150 D HA 0.803 5.443 4.640 0.000 0.000 0.239 150 D C 1.411 177.665 176.300 -0.076 0.000 1.139 150 D CA -0.300 53.615 54.000 -0.142 0.000 0.914 150 D CB 1.269 42.011 40.800 -0.096 0.000 1.461 150 D HN 0.124 nan 8.370 nan 0.000 0.462 151 A N 0.824 123.640 122.820 -0.007 0.000 1.908 151 A HA -0.209 4.111 4.320 0.000 0.000 0.218 151 A C 1.508 179.098 177.584 0.011 0.000 1.181 151 A CA 1.940 53.995 52.037 0.029 0.000 0.627 151 A CB -0.827 18.207 19.000 0.057 0.000 0.818 151 A HN 0.663 nan 8.150 nan 0.000 0.445 152 D N -0.488 119.916 120.400 0.007 0.000 2.084 152 D HA -0.121 4.519 4.640 0.000 0.000 0.196 152 D C 1.786 178.093 176.300 0.012 0.000 0.985 152 D CA 1.375 55.386 54.000 0.019 0.000 0.826 152 D CB -0.483 40.333 40.800 0.027 0.000 0.978 152 D HN 0.385 nan 8.370 nan 0.000 0.456 153 I N 1.131 121.697 120.570 -0.007 0.000 2.361 153 I HA -0.169 4.001 4.170 0.000 0.000 0.251 153 I C 2.068 178.143 176.117 -0.071 0.000 1.133 153 I CA 0.722 62.028 61.300 0.008 0.000 1.413 153 I CB -0.346 37.641 38.000 -0.022 0.000 1.073 153 I HN -0.088 nan 8.210 nan 0.000 0.424 154 A N -0.159 122.552 122.820 -0.181 0.000 1.877 154 A HA -0.240 4.080 4.320 0.000 0.000 0.216 154 A C 2.290 179.433 177.584 -0.736 0.000 1.186 154 A CA 1.866 53.623 52.037 -0.468 0.000 0.620 154 A CB -0.812 17.990 19.000 -0.329 0.000 0.822 154 A HN 0.474 nan 8.150 nan 0.000 0.443 155 E N 0.058 120.100 120.200 -0.264 0.000 2.077 155 E HA -0.119 4.232 4.350 0.000 0.000 0.193 155 E C 1.801 178.407 176.600 0.010 0.000 0.989 155 E CA 1.542 57.931 56.400 -0.018 0.000 0.800 155 E CB -0.498 29.261 29.700 0.098 0.000 0.746 155 E HN 0.235 nan 8.360 nan 0.000 0.452 156 V N 0.337 120.270 119.914 0.031 0.000 2.287 156 V HA -0.307 3.813 4.120 0.000 0.000 0.248 156 V C 2.321 178.496 176.094 0.134 0.000 1.053 156 V CA 2.275 64.663 62.300 0.147 0.000 1.027 156 V CB -0.956 31.007 31.823 0.233 0.000 0.646 156 V HN 0.374 nan 8.190 nan 0.000 0.447 157 T N 0.285 114.867 114.554 0.047 0.000 2.708 157 T HA -0.153 4.197 4.350 0.000 0.000 0.266 157 T C 1.683 176.420 174.700 0.061 0.000 1.037 157 T CA 1.732 63.883 62.100 0.084 0.000 1.146 157 T CB -0.384 68.519 68.868 0.058 0.000 0.865 157 T HN 0.340 nan 8.240 nan 0.000 0.435 158 F N 1.672 121.645 119.950 0.037 0.000 2.134 158 F HA -0.001 4.526 4.527 0.000 0.000 0.299 158 F C 2.436 178.171 175.800 -0.108 0.000 1.097 158 F CA 0.446 58.420 58.000 -0.043 0.000 1.264 158 F CB -0.977 38.012 39.000 -0.018 0.000 1.001 158 F HN 0.278 nan 8.300 nan 0.000 0.479 159 E N -0.106 120.160 120.200 0.110 0.000 2.152 159 E HA 0.005 4.356 4.350 0.000 0.000 0.192 159 E C 1.799 178.238 176.600 -0.269 0.000 0.983 159 E CA 0.515 56.892 56.400 -0.039 0.000 0.818 159 E CB -0.411 29.311 29.700 0.036 0.000 0.758 159 E HN 0.328 nan 8.360 nan 0.000 0.467 163 R N 1.354 121.500 120.500 -0.589 0.000 2.081 163 R HA 0.000 4.340 4.340 0.000 0.000 0.235 163 R C 2.137 178.020 176.300 -0.695 0.000 1.131 163 R CA 1.835 57.459 56.100 -0.792 0.000 0.960 163 R CB -0.185 29.243 30.300 -1.452 0.000 0.856 163 R HN 0.206 nan 8.270 nan 0.000 0.436 164 A N 0.889 123.314 122.820 -0.658 0.000 1.865 164 A HA -0.276 4.044 4.320 0.000 0.000 0.217 164 A C 2.090 179.586 177.584 -0.147 0.000 1.191 164 A CA 1.572 53.461 52.037 -0.247 0.000 0.623 164 A CB -0.712 18.086 19.000 -0.336 0.000 0.826 164 A HN 0.403 nan 8.150 nan 0.000 0.444 165 Q N -0.633 119.061 119.800 -0.177 0.000 2.077 165 Q HA -0.217 4.123 4.340 0.000 0.000 0.206 165 Q C 2.242 178.181 176.000 -0.102 0.000 0.989 165 Q CA 1.987 57.730 55.803 -0.100 0.000 0.853 165 Q CB -0.376 28.303 28.738 -0.098 0.000 0.907 165 Q HN 0.616 nan 8.270 nan 0.000 0.418 166 A N 0.512 123.240 122.820 -0.153 0.000 1.940 166 A HA -0.107 4.213 4.320 0.000 0.000 0.219 166 A C 2.137 179.660 177.584 -0.101 0.000 1.176 166 A CA 1.701 53.659 52.037 -0.132 0.000 0.631 166 A CB -0.726 18.169 19.000 -0.174 0.000 0.814 166 A HN 0.542 nan 8.150 nan 0.000 0.446 167 A N -2.047 120.711 122.820 -0.103 0.000 2.206 167 A HA 0.398 4.718 4.320 0.000 0.000 0.211 167 A C 1.769 179.350 177.584 -0.005 0.000 1.158 167 A CA 1.276 53.290 52.037 -0.038 0.000 0.761 167 A CB -0.817 18.191 19.000 0.013 0.000 0.801 167 A HN 1.921 nan 8.150 nan 0.000 0.473 168 G N -2.371 106.421 108.800 -0.014 0.000 2.131 168 G HA2 0.158 4.118 3.960 0.000 0.000 0.223 168 G HA3 0.158 4.118 3.960 0.000 0.000 0.223 168 G C 0.259 175.175 174.900 0.026 0.000 0.990 168 G CA 0.198 45.298 45.100 0.000 0.000 0.671 168 G HN 1.515 nan 8.290 nan 0.000 0.521 169 A N -0.122 122.727 122.820 0.048 0.000 2.304 169 A HA 0.801 5.121 4.320 0.000 0.000 0.301 169 A C 0.532 178.176 177.584 0.099 0.000 1.132 169 A CA -0.537 51.557 52.037 0.095 0.000 0.819 169 A CB 0.605 19.700 19.000 0.158 0.000 1.094 169 A HN 0.710 nan 8.150 nan 0.000 0.492 170 I N 1.925 122.569 120.570 0.124 0.000 2.496 170 I HA 0.117 4.288 4.170 0.000 0.000 0.285 170 I C -0.390 175.857 176.117 0.215 0.000 1.080 170 I CA -0.016 61.365 61.300 0.134 0.000 1.404 170 I CB 1.129 39.215 38.000 0.143 0.000 1.403 170 I HN 0.260 nan 8.210 nan 0.000 0.539 171 V N 6.085 126.125 119.914 0.210 0.000 2.364 171 V HA 0.185 4.305 4.120 0.000 0.000 0.272 171 V C 0.258 176.551 176.094 0.332 0.000 1.036 171 V CA -0.200 62.273 62.300 0.288 0.000 0.880 171 V CB 1.276 33.216 31.823 0.196 0.000 0.991 171 V HN 0.779 nan 8.190 nan 0.000 0.460 172 S N 5.615 121.559 115.700 0.406 0.000 2.451 172 S HA 0.706 5.176 4.470 0.000 0.000 0.301 172 S C -1.169 173.717 174.600 0.476 0.000 1.116 172 S CA -0.447 58.028 58.200 0.459 0.000 1.093 172 S CB 0.732 64.249 63.200 0.527 0.000 1.017 172 S HN 0.521 nan 8.310 nan 0.000 0.482 173 F N 4.680 124.771 119.950 0.234 0.000 2.496 173 F HA 0.452 4.979 4.527 0.000 0.000 0.341 173 F C -0.837 175.052 175.800 0.148 0.000 1.134 173 F CA -1.522 56.556 58.000 0.130 0.000 0.968 173 F CB 1.423 40.516 39.000 0.154 0.000 1.205 173 F HN 0.571 nan 8.300 nan 0.000 0.436 174 D N 6.184 126.525 120.400 -0.100 0.000 2.412 174 D HA 0.136 4.776 4.640 0.000 0.000 0.224 174 D C 1.069 177.093 176.300 -0.459 0.000 1.093 174 D CA -0.248 53.681 54.000 -0.119 0.000 0.850 174 D CB 1.053 41.958 40.800 0.175 0.000 1.046 174 D HN 0.599 nan 8.370 nan 0.000 0.507 175 L N 4.737 125.575 121.223 -0.641 0.000 1.991 175 L HA -0.189 4.152 4.340 0.000 0.000 0.221 175 L C 1.215 177.960 176.870 -0.209 0.000 1.079 175 L CA 1.649 56.114 54.840 -0.626 0.000 0.778 175 L CB -0.763 41.060 42.059 -0.394 0.000 0.893 175 L HN 0.778 nan 8.230 nan 0.000 0.437 176 N N -0.473 118.175 118.700 -0.086 0.000 2.699 176 N HA -0.314 4.427 4.740 0.000 0.000 0.256 176 N C -0.423 175.139 175.510 0.086 0.000 0.993 176 N CA 0.297 53.350 53.050 0.006 0.000 0.759 176 N CB -1.123 37.374 38.487 0.017 0.000 0.906 176 N HN 0.210 nan 8.380 nan 0.000 0.541 177 F N 1.828 121.703 119.950 -0.125 0.000 2.506 177 F HA 0.235 4.762 4.527 0.000 0.000 0.371 177 F C 0.591 176.308 175.800 -0.139 0.000 1.078 177 F CA -0.366 57.547 58.000 -0.144 0.000 1.195 177 F CB 0.416 39.231 39.000 -0.308 0.000 1.099 177 F HN 0.040 nan 8.300 nan 0.000 0.548 178 R N 7.390 127.740 120.500 -0.250 0.000 2.443 178 R HA 0.301 4.641 4.340 0.000 0.000 0.287 178 R C -2.477 173.557 176.300 -0.443 0.000 1.425 178 R CA -1.893 53.974 56.100 -0.388 0.000 1.300 178 R CB 0.579 30.732 30.300 -0.245 0.000 1.129 178 R HN 0.426 nan 8.270 nan 0.000 0.577 182 W N 2.156 123.383 121.300 -0.122 0.000 2.381 182 W HA 0.507 5.167 4.660 0.000 0.000 0.329 182 W C -1.871 174.640 176.519 -0.012 0.000 1.157 182 W CA -1.637 55.691 57.345 -0.028 0.000 1.240 182 W CB -0.232 29.252 29.460 0.040 0.000 1.199 182 W HN -0.292 nan 8.180 nan 0.000 0.579 183 P HA -0.102 nan 4.420 nan 0.000 0.264 183 P C -0.246 177.139 177.300 0.142 0.000 1.183 183 P CA 0.088 63.263 63.100 0.125 0.000 0.763 183 P CB 0.429 32.195 31.700 0.110 0.000 0.807 184 N N 2.158 120.914 118.700 0.094 0.000 2.412 184 N HA 0.229 4.969 4.740 0.000 0.000 0.258 184 N C 1.346 176.907 175.510 0.085 0.000 1.236 184 N CA 1.723 54.822 53.050 0.083 0.000 0.882 184 N CB -0.146 38.376 38.487 0.058 0.000 1.066 184 N HN 0.666 nan 8.380 nan 0.000 0.465 185 G N 1.529 110.380 108.800 0.085 0.000 2.155 185 G HA2 -0.266 3.695 3.960 0.000 0.000 0.257 185 G HA3 -0.266 3.695 3.960 0.000 0.000 0.257 185 G C -0.288 174.670 174.900 0.096 0.000 0.983 185 G CA 0.356 45.504 45.100 0.079 0.000 0.676 185 G HN 0.636 nan 8.290 nan 0.000 0.528 186 E N -0.326 119.951 120.200 0.128 0.000 2.221 186 E HA 0.446 4.796 4.350 0.000 0.000 0.268 186 E C -0.549 176.146 176.600 0.159 0.000 0.933 186 E CA -1.010 55.481 56.400 0.152 0.000 0.809 186 E CB 1.095 30.912 29.700 0.195 0.000 1.190 186 E HN 0.112 nan 8.360 nan 0.000 0.406 187 N N 2.355 121.140 118.700 0.142 0.000 2.439 187 N HA 0.202 4.942 4.740 0.000 0.000 0.249 187 N C -2.093 173.477 175.510 0.100 0.000 1.003 187 N CA -1.913 51.205 53.050 0.113 0.000 0.942 187 N CB 1.178 39.721 38.487 0.094 0.000 1.115 187 N HN 0.171 nan 8.380 nan 0.000 0.505 188 P HA 0.092 nan 4.420 nan 0.000 0.229 188 P C 0.925 178.095 177.300 -0.217 0.000 1.160 188 P CA 0.382 63.282 63.100 -0.333 0.000 0.777 188 P CB 0.238 31.228 31.700 -1.182 0.000 0.814 189 A N 0.137 122.911 122.820 -0.077 0.000 1.909 189 A HA -0.335 3.985 4.320 0.000 0.000 0.221 189 A C 2.524 180.189 177.584 0.135 0.000 1.223 189 A CA 2.647 54.683 52.037 -0.002 0.000 0.658 189 A CB -1.690 17.361 19.000 0.085 0.000 0.831 189 A HN 0.266 nan 8.150 nan 0.000 0.462 190 S N -0.896 114.905 115.700 0.168 0.000 2.359 190 S HA -0.243 4.228 4.470 0.000 0.000 0.223 190 S C 2.189 176.924 174.600 0.226 0.000 1.039 190 S CA 1.836 60.158 58.200 0.203 0.000 1.042 190 S CB -0.331 62.965 63.200 0.161 0.000 0.915 190 S HN 0.639 nan 8.310 nan 0.000 0.439 191 R N 0.249 120.907 120.500 0.265 0.000 2.075 191 R HA 0.085 4.425 4.340 0.000 0.000 0.232 191 R C 2.443 178.949 176.300 0.344 0.000 1.126 191 R CA 1.393 57.743 56.100 0.417 0.000 0.963 191 R CB -0.484 30.154 30.300 0.563 0.000 0.858 191 R HN 0.412 nan 8.270 nan 0.000 0.435 192 L N -1.041 120.269 121.223 0.145 0.000 2.012 192 L HA -0.210 4.131 4.340 0.000 0.000 0.210 192 L C 2.170 179.058 176.870 0.030 0.000 1.073 192 L CA 1.566 56.420 54.840 0.024 0.000 0.748 192 L CB -0.485 41.359 42.059 -0.357 0.000 0.891 192 L HN 0.322 nan 8.230 nan 0.000 0.431 193 W N 0.421 121.751 121.300 0.049 0.000 2.388 193 W HA -0.181 4.479 4.660 0.000 0.000 0.294 193 W C 2.783 179.281 176.519 -0.035 0.000 1.212 193 W CA 0.864 58.214 57.345 0.007 0.000 1.271 193 W CB -0.008 29.430 29.460 -0.036 0.000 1.126 193 W HN 0.053 nan 8.180 nan 0.000 0.535 194 K N 0.305 120.784 120.400 0.133 0.000 2.057 194 K HA -0.101 4.219 4.320 0.000 0.000 0.206 194 K C 2.307 178.764 176.600 -0.240 0.000 1.050 194 K CA 1.747 57.936 56.287 -0.164 0.000 0.935 194 K CB -0.758 31.460 32.500 -0.470 0.000 0.715 194 K HN 0.130 nan 8.250 nan 0.000 0.439 195 G N 1.245 109.993 108.800 -0.087 0.000 2.446 195 G HA2 -0.245 3.716 3.960 0.000 0.000 0.217 195 G HA3 -0.245 3.716 3.960 0.000 0.000 0.217 195 G C 1.459 176.221 174.900 -0.230 0.000 1.168 195 G CA 0.922 45.902 45.100 -0.199 0.000 0.771 195 G HN 0.236 nan 8.290 nan 0.000 0.551 196 L N 1.529 122.825 121.223 0.122 0.000 2.131 196 L HA -0.111 4.229 4.340 0.000 0.000 0.210 196 L C 3.214 180.202 176.870 0.196 0.000 1.092 196 L CA 1.491 56.500 54.840 0.283 0.000 0.759 196 L CB -0.319 41.894 42.059 0.257 0.000 0.903 196 L HN 0.443 nan 8.230 nan 0.000 0.435 197 S N -0.602 115.175 115.700 0.129 0.000 2.481 197 S HA -0.035 4.435 4.470 0.000 0.000 0.231 197 S C 1.666 176.292 174.600 0.042 0.000 0.996 197 S CA 0.525 58.780 58.200 0.091 0.000 0.942 197 S CB -0.286 62.938 63.200 0.042 0.000 0.768 197 S HN 0.432 nan 8.310 nan 0.000 0.520 198 L N 0.860 122.079 121.223 -0.007 0.000 2.607 198 L HA 0.438 4.778 4.340 0.000 0.000 0.228 198 L C 1.068 177.962 176.870 0.040 0.000 1.123 198 L CA -0.048 54.779 54.840 -0.021 0.000 0.890 198 L CB -0.222 41.786 42.059 -0.084 0.000 1.103 198 L HN 0.350 nan 8.230 nan 0.000 0.468 199 A N -0.431 122.456 122.820 0.110 0.000 2.306 199 A HA 0.273 4.594 4.320 0.000 0.000 0.314 199 A C 0.349 178.065 177.584 0.219 0.000 1.164 199 A CA -0.524 51.632 52.037 0.198 0.000 0.822 199 A CB 0.654 19.846 19.000 0.320 0.000 1.130 199 A HN 0.091 nan 8.150 nan 0.000 0.496 200 D N 0.411 120.941 120.400 0.216 0.000 2.216 200 D HA 0.057 4.698 4.640 0.000 0.000 0.208 200 D C 0.005 176.466 176.300 0.268 0.000 0.960 200 D CA 1.434 55.553 54.000 0.199 0.000 0.861 200 D CB 0.365 41.246 40.800 0.136 0.000 0.985 200 D HN 0.255 nan 8.370 nan 0.000 0.493 201 V N 1.802 121.905 119.914 0.315 0.000 2.487 201 V HA 0.322 4.443 4.120 0.000 0.000 0.298 201 V C -0.082 176.245 176.094 0.388 0.000 1.028 201 V CA -0.691 61.836 62.300 0.378 0.000 0.860 201 V CB 2.558 34.638 31.823 0.429 0.000 0.991 201 V HN -0.230 nan 8.190 nan 0.000 0.427 202 V N 4.582 124.720 119.914 0.374 0.000 2.604 202 V HA 0.607 4.727 4.120 0.000 0.000 0.305 202 V C -0.232 176.021 176.094 0.265 0.000 1.043 202 V CA -0.816 61.667 62.300 0.305 0.000 0.888 202 V CB 2.108 34.083 31.823 0.255 0.000 0.995 202 V HN 0.764 nan 8.190 nan 0.000 0.429 203 K N 5.433 125.942 120.400 0.181 0.000 2.376 203 K HA 0.715 5.035 4.320 0.000 0.000 0.257 203 K C -1.800 174.837 176.600 0.062 0.000 0.939 203 K CA -0.387 56.007 56.287 0.179 0.000 0.809 203 K CB 1.620 34.254 32.500 0.223 0.000 1.121 203 K HN 0.654 nan 8.250 nan 0.000 0.425 204 L N 1.500 122.769 121.223 0.077 0.000 2.327 204 L HA 0.477 4.817 4.340 0.000 0.000 0.258 204 L C 0.209 177.103 176.870 0.041 0.000 1.024 204 L CA -1.073 53.777 54.840 0.016 0.000 0.825 204 L CB 2.174 44.227 42.059 -0.010 0.000 1.386 204 L HN 0.725 nan 8.230 nan 0.000 0.417 205 S N -1.445 114.266 115.700 0.018 0.000 2.690 205 S HA 0.245 4.715 4.470 0.000 0.000 0.291 205 S C 0.947 175.555 174.600 0.014 0.000 1.138 205 S CA -0.018 58.194 58.200 0.021 0.000 1.013 205 S CB 1.675 64.883 63.200 0.014 0.000 1.053 205 S HN 0.743 nan 8.310 nan 0.000 0.539 206 S N 0.771 116.476 115.700 0.008 0.000 2.399 206 S HA -0.173 4.297 4.470 0.000 0.000 0.231 206 S C 1.218 175.819 174.600 0.002 0.000 1.022 206 S CA 1.310 59.506 58.200 -0.007 0.000 0.983 206 S CB -0.803 62.385 63.200 -0.021 0.000 0.803 206 S HN 0.793 nan 8.310 nan 0.000 0.480 207 E N 1.763 121.971 120.200 0.012 0.000 2.072 207 E HA -0.049 4.301 4.350 0.000 0.000 0.191 207 E C 2.151 178.787 176.600 0.060 0.000 0.985 207 E CA 1.477 57.894 56.400 0.028 0.000 0.801 207 E CB -0.325 29.386 29.700 0.017 0.000 0.750 207 E HN 0.744 nan 8.360 nan 0.000 0.452 208 E N 0.289 120.517 120.200 0.047 0.000 2.150 208 E HA -0.160 4.190 4.350 0.000 0.000 0.193 208 E C 1.937 178.569 176.600 0.055 0.000 0.985 208 E CA 0.528 56.971 56.400 0.072 0.000 0.814 208 E CB -0.094 29.612 29.700 0.010 0.000 0.752 208 E HN 0.096 nan 8.360 nan 0.000 0.466 209 L N 1.857 123.083 121.223 0.005 0.000 2.017 209 L HA -0.196 4.144 4.340 0.000 0.000 0.208 209 L C 1.531 178.391 176.870 -0.017 0.000 1.073 209 L CA 1.954 56.775 54.840 -0.032 0.000 0.745 209 L CB -0.386 41.646 42.059 -0.045 0.000 0.894 209 L HN -0.023 nan 8.230 nan 0.000 0.432 210 D N -1.647 118.760 120.400 0.011 0.000 2.144 210 D HA -0.249 4.392 4.640 0.000 0.000 0.199 210 D C 2.017 178.335 176.300 0.029 0.000 0.984 210 D CA 1.609 55.617 54.000 0.013 0.000 0.834 210 D CB -0.305 40.509 40.800 0.023 0.000 0.955 210 D HN 0.522 nan 8.370 nan 0.000 0.465 211 Y N 1.707 121.987 120.300 -0.032 0.000 2.145 211 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 211 Y C 2.201 178.069 175.900 -0.053 0.000 1.145 211 Y CA 1.344 59.427 58.100 -0.027 0.000 1.148 211 Y CB -0.533 37.924 38.460 -0.006 0.000 0.981 211 Y HN -0.115 nan 8.280 nan 0.000 0.507 212 L N -0.041 121.057 121.223 -0.208 0.000 2.083 212 L HA -0.217 4.123 4.340 0.000 0.000 0.209 212 L C 2.823 179.655 176.870 -0.063 0.000 1.083 212 L CA 1.111 55.785 54.840 -0.277 0.000 0.752 212 L CB -1.027 40.852 42.059 -0.300 0.000 0.899 212 L HN 0.394 nan 8.230 nan 0.000 0.433 213 A N 0.398 123.186 122.820 -0.053 0.000 1.877 213 A HA -0.221 4.099 4.320 0.000 0.000 0.216 213 A C 2.071 179.622 177.584 -0.054 0.000 1.186 213 A CA 1.921 53.943 52.037 -0.024 0.000 0.620 213 A CB -0.572 18.407 19.000 -0.035 0.000 0.822 213 A HN 0.457 nan 8.150 nan 0.000 0.443 214 N N 0.097 118.733 118.700 -0.107 0.000 2.120 214 N HA -0.152 4.588 4.740 0.000 0.000 0.188 214 N C 1.965 177.397 175.510 -0.130 0.000 1.024 214 N CA 2.241 55.225 53.050 -0.111 0.000 0.852 214 N CB -1.020 37.397 38.487 -0.116 0.000 1.003 214 N HN 0.718 nan 8.380 nan 0.000 0.424 215 T N -0.751 113.675 114.554 -0.214 0.000 2.897 215 T HA -0.058 4.292 4.350 0.000 0.000 0.271 215 T C 1.841 176.527 174.700 -0.023 0.000 1.084 215 T CA 0.828 62.852 62.100 -0.128 0.000 1.123 215 T CB -0.295 68.514 68.868 -0.098 0.000 0.865 215 T HN 0.158 nan 8.240 nan 0.000 0.496 216 L N 0.040 121.253 121.223 -0.016 0.000 2.554 216 L HA 0.486 4.826 4.340 0.000 0.000 0.225 216 L C 1.733 178.566 176.870 -0.062 0.000 1.104 216 L CA 0.199 55.006 54.840 -0.055 0.000 0.866 216 L CB -0.366 41.660 42.059 -0.055 0.000 1.047 216 L HN 0.433 nan 8.230 nan 0.000 0.468 217 A N 0.442 123.230 122.820 -0.052 0.000 2.846 217 A HA -0.036 4.284 4.320 0.000 0.000 0.287 217 A C 0.528 178.086 177.584 -0.043 0.000 1.469 217 A CA 0.870 52.880 52.037 -0.045 0.000 0.757 217 A CB -1.839 17.136 19.000 -0.043 0.000 1.033 217 A HN 0.532 nan 8.150 nan 0.000 0.516 218 A N -0.851 121.943 122.820 -0.043 0.000 3.613 218 A HA 0.828 5.149 4.320 0.000 0.000 0.276 218 A C -0.402 177.159 177.584 -0.037 0.000 1.115 218 A CA 0.334 52.346 52.037 -0.042 0.000 0.652 218 A CB 0.312 19.281 19.000 -0.051 0.000 1.498 218 A HN 1.225 nan 8.150 nan 0.000 0.710 219 D N -1.614 118.762 120.400 -0.040 0.000 2.506 219 D HA 0.626 5.266 4.640 0.000 0.000 0.254 219 D C 0.917 177.185 176.300 -0.054 0.000 1.089 219 D CA 0.105 54.080 54.000 -0.042 0.000 1.050 219 D CB 0.860 41.638 40.800 -0.038 0.000 1.221 219 D HN 0.653 nan 8.370 nan 0.000 0.589 220 A N 0.051 122.832 122.820 -0.066 0.000 1.940 220 A HA -0.283 4.037 4.320 0.000 0.000 0.219 220 A C 1.906 179.406 177.584 -0.140 0.000 1.176 220 A CA 2.297 54.274 52.037 -0.101 0.000 0.631 220 A CB -1.271 17.663 19.000 -0.110 0.000 0.814 220 A HN 0.682 nan 8.150 nan 0.000 0.446 221 N N 0.142 118.776 118.700 -0.111 0.000 2.166 221 N HA -0.061 4.679 4.740 0.000 0.000 0.186 221 N C 1.657 177.099 175.510 -0.113 0.000 1.019 221 N CA 1.763 54.744 53.050 -0.114 0.000 0.856 221 N CB -0.356 38.096 38.487 -0.058 0.000 0.993 221 N HN 0.360 nan 8.380 nan 0.000 0.426 222 A N -0.229 122.539 122.820 -0.087 0.000 1.969 222 A HA -0.038 4.282 4.320 0.000 0.000 0.218 222 A C 2.354 179.880 177.584 -0.097 0.000 1.169 222 A CA 1.390 53.375 52.037 -0.088 0.000 0.635 222 A CB -0.721 18.234 19.000 -0.075 0.000 0.810 222 A HN 0.180 nan 8.150 nan 0.000 0.445 223 V N 0.376 120.255 119.914 -0.059 0.000 2.270 223 V HA -0.263 3.857 4.120 0.000 0.000 0.245 223 V C 2.426 178.445 176.094 -0.125 0.000 1.043 223 V CA 2.002 64.332 62.300 0.049 0.000 1.014 223 V CB -0.704 31.146 31.823 0.046 0.000 0.645 223 V HN 0.580 nan 8.190 nan 0.000 0.447 224 I N -0.242 120.142 120.570 -0.310 0.000 2.163 224 I HA -0.285 3.885 4.170 0.000 0.000 0.243 224 I C 2.740 178.379 176.117 -0.797 0.000 1.085 224 I CA 1.416 62.338 61.300 -0.631 0.000 1.347 224 I CB -0.507 37.140 38.000 -0.589 0.000 1.044 224 I HN 0.342 nan 8.210 nan 0.000 0.408 225 Q N 0.207 119.779 119.800 -0.381 0.000 2.119 225 Q HA -0.250 4.090 4.340 0.000 0.000 0.201 225 Q C 2.093 178.008 176.000 -0.143 0.000 0.972 225 Q CA 1.464 57.158 55.803 -0.182 0.000 0.847 225 Q CB -0.420 28.295 28.738 -0.039 0.000 0.903 225 Q HN 0.476 nan 8.270 nan 0.000 0.433 226 Q N 0.451 120.146 119.800 -0.175 0.000 2.084 226 Q HA -0.123 4.218 4.340 0.000 0.000 0.202 226 Q C 1.867 177.828 176.000 -0.065 0.000 0.978 226 Q CA 0.986 56.688 55.803 -0.167 0.000 0.844 226 Q CB -0.339 28.195 28.738 -0.340 0.000 0.898 226 Q HN 0.207 nan 8.270 nan 0.000 0.426 227 L N -0.591 120.568 121.223 -0.106 0.000 2.012 227 L HA -0.155 4.185 4.340 0.000 0.000 0.210 227 L C 1.956 178.900 176.870 0.124 0.000 1.073 227 L CA 1.794 56.594 54.840 -0.067 0.000 0.748 227 L CB -1.161 40.658 42.059 -0.400 0.000 0.891 227 L HN 0.466 nan 8.230 nan 0.000 0.431 228 W N -1.084 120.267 121.300 0.086 0.000 2.538 228 W HA -0.164 4.496 4.660 0.000 0.000 0.254 228 W C 2.201 178.747 176.519 0.045 0.000 1.249 228 W CA -0.428 56.959 57.345 0.070 0.000 1.253 228 W CB -0.094 29.402 29.460 0.061 0.000 1.130 228 W HN 0.207 nan 8.180 nan 0.000 0.618 229 Q N 0.025 119.959 119.800 0.223 0.000 2.369 229 Q HA 0.035 4.375 4.340 0.000 0.000 0.206 229 Q C 1.547 177.608 176.000 0.101 0.000 0.963 229 Q CA 1.202 57.075 55.803 0.117 0.000 0.894 229 Q CB -0.428 28.327 28.738 0.029 0.000 0.965 229 Q HN 0.362 nan 8.270 nan 0.000 0.475 230 G N -0.307 108.575 108.800 0.137 0.000 3.227 230 G HA2 0.128 4.088 3.960 0.000 0.000 0.171 230 G HA3 0.128 4.088 3.960 0.000 0.000 0.171 230 G C 0.889 175.867 174.900 0.131 0.000 1.463 230 G CA -0.317 44.848 45.100 0.108 0.000 1.016 230 G HN -0.007 nan 8.290 nan 0.000 0.594 231 R N 0.212 120.790 120.500 0.129 0.000 2.210 231 R HA 0.237 4.577 4.340 0.000 0.000 0.203 231 R C 1.417 177.833 176.300 0.193 0.000 1.010 231 R CA 0.444 56.620 56.100 0.126 0.000 1.008 231 R CB -0.842 29.512 30.300 0.091 0.000 0.923 231 R HN 0.434 nan 8.270 nan 0.000 0.469 232 A N 2.009 125.002 122.820 0.288 0.000 2.580 232 A HA -0.060 4.260 4.320 0.000 0.000 0.244 232 A C 0.823 178.688 177.584 0.469 0.000 1.045 232 A CA 0.526 52.817 52.037 0.424 0.000 0.761 232 A CB 0.316 19.614 19.000 0.497 0.000 0.962 232 A HN 0.163 nan 8.150 nan 0.000 0.512 233 Q N 0.326 120.331 119.800 0.341 0.000 2.288 233 Q HA 0.250 4.590 4.340 0.000 0.000 0.256 233 Q C -0.671 175.447 176.000 0.197 0.000 0.835 233 Q CA 0.276 56.147 55.803 0.114 0.000 0.958 233 Q CB 0.803 29.557 28.738 0.027 0.000 1.125 233 Q HN 0.684 nan 8.270 nan 0.000 0.513 234 L N 1.038 122.521 121.223 0.433 0.000 2.464 234 L HA 0.536 4.876 4.340 0.000 0.000 0.266 234 L C -1.868 175.368 176.870 0.610 0.000 0.965 234 L CA -0.895 54.262 54.840 0.528 0.000 0.833 234 L CB 1.905 44.232 42.059 0.448 0.000 1.296 234 L HN -0.052 nan 8.230 nan 0.000 0.405 235 L N 5.297 126.935 121.223 0.692 0.000 2.362 235 L HA 0.757 5.097 4.340 0.000 0.000 0.275 235 L C -1.900 175.308 176.870 0.563 0.000 0.998 235 L CA -0.323 54.840 54.840 0.538 0.000 0.820 235 L CB 1.707 44.007 42.059 0.401 0.000 1.270 235 L HN 0.582 nan 8.230 nan 0.000 0.415 236 L N 5.855 127.349 121.223 0.451 0.000 2.349 236 L HA 0.625 4.965 4.340 0.000 0.000 0.278 236 L C -0.846 176.213 176.870 0.315 0.000 0.996 236 L CA -0.315 54.780 54.840 0.426 0.000 0.825 236 L CB 2.078 44.418 42.059 0.468 0.000 1.243 236 L HN 0.397 nan 8.230 nan 0.000 0.412 237 V N 2.495 122.587 119.914 0.296 0.000 2.350 237 V HA 0.502 4.622 4.120 0.000 0.000 0.285 237 V C 0.374 176.547 176.094 0.131 0.000 1.014 237 V CA -0.701 61.719 62.300 0.199 0.000 0.831 237 V CB 1.569 33.523 31.823 0.219 0.000 1.000 237 V HN 0.869 nan 8.190 nan 0.000 0.433 238 T N 0.911 115.502 114.554 0.062 0.000 2.847 238 T HA 0.616 4.966 4.350 0.000 0.000 0.279 238 T C -0.561 174.147 174.700 0.013 0.000 0.984 238 T CA -0.489 61.606 62.100 -0.008 0.000 0.988 238 T CB 2.132 70.974 68.868 -0.044 0.000 1.040 238 T HN 0.509 nan 8.240 nan 0.000 0.528 239 D N -1.589 118.810 120.400 -0.002 0.000 2.714 239 D HA 0.663 5.303 4.640 0.000 0.000 0.278 239 D C 1.263 177.564 176.300 0.002 0.000 1.102 239 D CA -0.259 53.746 54.000 0.009 0.000 1.108 239 D CB 1.641 42.461 40.800 0.033 0.000 1.444 239 D HN 0.628 nan 8.370 nan 0.000 0.568 240 A N 0.293 123.117 122.820 0.008 0.000 1.859 240 A HA 0.110 4.430 4.320 0.000 0.000 0.217 240 A C 1.292 178.879 177.584 0.006 0.000 1.198 240 A CA 3.280 55.322 52.037 0.008 0.000 0.629 240 A CB -0.438 18.568 19.000 0.011 0.000 0.830 240 A HN 0.637 nan 8.150 nan 0.000 0.446 241 A N -2.769 120.054 122.820 0.005 0.000 2.574 241 A HA 0.523 4.843 4.320 0.000 0.000 0.246 241 A C 0.941 178.522 177.584 -0.004 0.000 1.025 241 A CA 0.740 52.777 52.037 0.001 0.000 1.043 241 A CB -0.668 18.337 19.000 0.008 0.000 1.177 241 A HN 1.149 nan 8.150 nan 0.000 0.526 242 G N 0.583 109.385 108.800 0.004 0.000 2.535 242 G HA2 0.531 4.491 3.960 0.000 0.000 0.282 242 G HA3 0.531 4.491 3.960 0.000 0.000 0.282 242 G C -2.548 172.346 174.900 -0.011 0.000 1.350 242 G CA -1.163 43.943 45.100 0.011 0.000 1.039 242 G HN 0.169 nan 8.290 nan 0.000 0.509 243 P HA 0.326 nan 4.420 nan 0.000 0.274 243 P C -0.483 176.787 177.300 -0.050 0.000 1.246 243 P CA -0.593 62.455 63.100 -0.086 0.000 0.795 243 P CB 1.026 32.629 31.700 -0.162 0.000 1.006 244 V N 1.954 121.805 119.914 -0.105 0.000 2.498 244 V HA 0.124 4.244 4.120 0.000 0.000 0.279 244 V C 0.040 176.120 176.094 -0.024 0.000 1.048 244 V CA -0.058 62.205 62.300 -0.063 0.000 0.967 244 V CB -0.112 31.575 31.823 -0.226 0.000 0.988 244 V HN 0.513 nan 8.190 nan 0.000 0.473 245 H N 4.604 123.663 119.070 -0.019 0.000 2.467 245 H HA 0.464 5.021 4.556 0.000 0.000 0.326 245 H C -0.246 175.039 175.328 -0.071 0.000 1.094 245 H CA -0.391 55.572 56.048 -0.142 0.000 1.253 245 H CB 0.909 30.571 29.762 -0.167 0.000 1.439 245 H HN 0.764 nan 8.280 nan 0.000 0.479 246 W N 3.632 124.821 121.300 -0.185 0.000 2.689 246 W HA 0.594 5.254 4.660 0.000 0.000 0.340 246 W C -1.933 174.436 176.519 -0.251 0.000 1.060 246 W CA -1.107 56.214 57.345 -0.040 0.000 1.218 246 W CB 0.514 30.018 29.460 0.073 0.000 1.410 246 W HN 0.494 nan 8.180 nan 0.000 0.528 247 Y N 1.342 121.963 120.300 0.536 0.000 2.504 247 Y HA 0.467 5.017 4.550 0.000 0.000 0.344 247 Y C 0.531 176.836 175.900 0.675 0.000 1.023 247 Y CA -0.663 57.713 58.100 0.460 0.000 1.020 247 Y CB 2.574 41.291 38.460 0.430 0.000 1.282 247 Y HN 0.526 nan 8.280 nan 0.000 0.454 248 T N -2.346 112.585 114.554 0.628 0.000 2.831 248 T HA 0.479 4.829 4.350 0.000 0.000 0.287 248 T C 0.542 175.042 174.700 -0.333 0.000 1.070 248 T CA -1.143 61.049 62.100 0.154 0.000 1.010 248 T CB 1.798 70.791 68.868 0.208 0.000 1.264 248 T HN 0.649 nan 8.240 nan 0.000 0.532 249 R N 0.027 120.033 120.500 -0.823 0.000 2.280 249 R HA 0.056 4.397 4.340 0.000 0.000 0.207 249 R C 1.616 177.738 176.300 -0.296 0.000 1.043 249 R CA 1.441 56.981 56.100 -0.933 0.000 1.006 249 R CB -0.348 29.493 30.300 -0.765 0.000 0.885 249 R HN 0.890 nan 8.270 nan 0.000 0.467 250 T N -4.218 110.275 114.554 -0.103 0.000 3.003 250 T HA 0.543 4.893 4.350 0.000 0.000 0.261 250 T C 0.331 175.071 174.700 0.067 0.000 1.003 250 T CA 0.123 62.216 62.100 -0.012 0.000 0.917 250 T CB 0.951 69.803 68.868 -0.026 0.000 1.084 250 T HN 0.162 nan 8.240 nan 0.000 0.522 251 A N -0.446 122.456 122.820 0.136 0.000 2.467 251 A HA 0.879 5.199 4.320 0.000 0.000 0.301 251 A C -0.655 176.938 177.584 0.015 0.000 1.126 251 A CA -0.409 51.701 52.037 0.122 0.000 0.632 251 A CB 0.766 19.883 19.000 0.196 0.000 1.331 251 A HN 0.953 nan 8.150 nan 0.000 0.482 252 G N -2.061 106.500 108.800 -0.398 0.000 2.623 252 G HA2 0.902 4.862 3.960 0.000 0.000 0.290 252 G HA3 0.902 4.862 3.960 0.000 0.000 0.290 252 G C -0.353 173.696 174.900 -1.418 0.000 1.437 252 G CA 0.265 44.732 45.100 -1.055 0.000 0.798 252 G HN 2.263 nan 8.290 nan 0.000 0.488 253 G N -0.961 106.711 108.800 -1.879 0.000 2.340 253 G HA2 0.653 4.613 3.960 0.000 0.000 0.299 253 G HA3 0.653 4.613 3.960 0.000 0.000 0.299 253 G C -1.515 172.804 174.900 -0.969 0.000 1.291 253 G CA -0.133 44.319 45.100 -1.081 0.000 0.841 253 G HN 1.020 nan 8.290 nan 0.000 0.500 254 E N -1.143 118.815 120.200 -0.403 0.000 2.312 254 E HA 0.638 4.988 4.350 0.000 0.000 0.267 254 E C -1.243 175.366 176.600 0.014 0.000 0.894 254 E CA -1.051 55.144 56.400 -0.341 0.000 0.773 254 E CB 2.787 32.115 29.700 -0.620 0.000 1.241 254 E HN 0.308 nan 8.360 nan 0.000 0.432 255 V N 3.056 122.997 119.914 0.046 0.000 2.368 255 V HA 0.288 4.409 4.120 0.000 0.000 0.266 255 V C -1.869 174.205 176.094 -0.034 0.000 1.045 255 V CA -1.528 60.819 62.300 0.078 0.000 0.899 255 V CB 0.578 32.469 31.823 0.113 0.000 1.006 255 V HN 0.675 nan 8.190 nan 0.000 0.470 256 P HA 0.337 nan 4.420 nan 0.000 0.275 256 P C -0.352 176.863 177.300 -0.142 0.000 1.227 256 P CA 0.012 63.031 63.100 -0.135 0.000 0.781 256 P CB 1.328 32.949 31.700 -0.132 0.000 0.906 257 T N 2.268 116.682 114.554 -0.234 0.000 2.896 257 T HA 0.639 4.989 4.350 0.000 0.000 0.297 257 T C -0.994 173.541 174.700 -0.276 0.000 1.108 257 T CA 0.029 62.036 62.100 -0.156 0.000 1.004 257 T CB 0.803 69.629 68.868 -0.069 0.000 1.159 257 T HN 0.161 nan 8.240 nan 0.000 0.499 270 D N 1.506 121.960 120.400 0.091 0.000 2.144 270 D HA 0.180 4.820 4.640 0.000 0.000 0.200 270 D C 2.652 178.977 176.300 0.042 0.000 0.978 270 D CA 1.519 55.559 54.000 0.067 0.000 0.833 270 D CB -0.252 40.573 40.800 0.042 0.000 0.961 270 D HN 0.392 nan 8.370 nan 0.000 0.470 271 A N 0.453 123.301 122.820 0.047 0.000 1.883 271 A HA -0.219 4.101 4.320 0.000 0.000 0.217 271 A C 2.107 179.708 177.584 0.029 0.000 1.186 271 A CA 1.265 53.312 52.037 0.016 0.000 0.624 271 A CB -1.121 17.893 19.000 0.023 0.000 0.822 271 A HN 0.283 nan 8.150 nan 0.000 0.444 272 F N 0.973 120.892 119.950 -0.053 0.000 2.069 272 F HA -0.199 4.328 4.527 0.000 0.000 0.298 272 F C 2.291 178.039 175.800 -0.086 0.000 1.113 272 F CA 2.057 60.021 58.000 -0.059 0.000 1.214 272 F CB -0.631 38.355 39.000 -0.024 0.000 0.978 272 F HN 0.029 nan 8.300 nan 0.000 0.474 273 V N 0.630 120.455 119.914 -0.148 0.000 2.324 273 V HA -0.312 3.808 4.120 0.000 0.000 0.250 273 V C 2.767 178.655 176.094 -0.344 0.000 1.060 273 V CA 2.039 64.172 62.300 -0.278 0.000 1.042 273 V CB -1.820 29.950 31.823 -0.088 0.000 0.650 273 V HN 0.578 nan 8.190 nan 0.000 0.450 274 G N -0.279 108.383 108.800 -0.230 0.000 2.418 274 G HA2 -0.019 3.941 3.960 0.000 0.000 0.217 274 G HA3 -0.019 3.941 3.960 0.000 0.000 0.217 274 G C 0.950 175.719 174.900 -0.218 0.000 1.158 274 G CA 0.748 45.726 45.100 -0.204 0.000 0.771 274 G HN 0.698 nan 8.290 nan 0.000 0.545 278 Y N 2.066 122.230 120.300 -0.227 0.000 2.097 278 Y HA -0.232 4.318 4.550 -0.000 0.000 0.282 278 Y C 2.348 178.180 175.900 -0.114 0.000 1.152 278 Y CA 2.778 60.793 58.100 -0.140 0.000 1.136 278 Y CB -0.454 37.927 38.460 -0.131 0.000 0.975 278 Y HN 0.062 nan 8.280 nan 0.000 0.498 279 T N 1.044 115.442 114.554 -0.259 0.000 2.777 279 T HA -0.137 4.213 4.350 0.000 0.000 0.266 279 T C 1.668 176.191 174.700 -0.296 0.000 1.040 279 T CA 1.341 63.273 62.100 -0.280 0.000 1.141 279 T CB -0.558 68.289 68.868 -0.035 0.000 0.868 279 T HN 0.219 nan 8.240 nan 0.000 0.444 280 F N 2.003 121.654 119.950 -0.499 0.000 2.095 280 F HA -0.007 4.520 4.527 0.000 0.000 0.298 280 F C 2.783 178.202 175.800 -0.634 0.000 1.104 280 F CA 0.349 57.864 58.000 -0.807 0.000 1.232 280 F CB -1.506 37.231 39.000 -0.438 0.000 0.987 280 F HN 0.172 nan 8.300 nan 0.000 0.475 281 A N -0.476 122.260 122.820 -0.139 0.000 1.972 281 A HA -0.191 4.129 4.320 0.000 0.000 0.219 281 A C 2.142 179.613 177.584 -0.188 0.000 1.169 281 A CA 1.326 53.297 52.037 -0.110 0.000 0.635 281 A CB -0.554 18.407 19.000 -0.064 0.000 0.810 281 A HN 0.347 nan 8.150 nan 0.000 0.446 282 Q N -0.579 119.039 119.800 -0.305 0.000 2.230 282 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 282 Q C 1.982 177.830 176.000 -0.253 0.000 0.963 282 Q CA 1.342 56.968 55.803 -0.295 0.000 0.866 282 Q CB -0.153 28.336 28.738 -0.415 0.000 0.931 282 Q HN 0.830 nan 8.270 nan 0.000 0.452 283 Q N -0.825 118.758 119.800 -0.362 0.000 2.226 283 Q HA 0.068 4.408 4.340 0.000 0.000 0.199 283 Q C -0.195 175.713 176.000 -0.152 0.000 0.945 283 Q CA 0.152 55.752 55.803 -0.339 0.000 0.861 283 Q CB 0.408 28.819 28.738 -0.544 0.000 0.953 283 Q HN 0.165 nan 8.270 nan 0.000 0.490 284 F N 1.820 121.687 119.950 -0.139 0.000 2.410 284 F HA 0.119 4.646 4.527 0.000 0.000 0.348 284 F C 0.978 176.727 175.800 -0.084 0.000 1.106 284 F CA -1.088 56.830 58.000 -0.136 0.000 1.163 284 F CB 0.511 39.393 39.000 -0.196 0.000 1.129 284 F HN -0.062 nan 8.300 nan 0.000 0.516 285 D N 0.753 121.231 120.400 0.129 0.000 2.305 285 D HA 0.013 4.653 4.640 0.000 0.000 0.206 285 D C 0.144 176.473 176.300 0.047 0.000 0.974 285 D CA 0.984 55.019 54.000 0.058 0.000 0.871 285 D CB 0.128 40.948 40.800 0.032 0.000 0.947 285 D HN 0.675 nan 8.370 nan 0.000 0.516 286 D N -2.085 118.340 120.400 0.043 0.000 2.713 286 D HA 0.373 5.013 4.640 0.000 0.000 0.306 286 D C 0.409 176.686 176.300 -0.038 0.000 1.299 286 D CA -0.597 53.409 54.000 0.010 0.000 0.823 286 D CB 0.531 41.325 40.800 -0.010 0.000 1.353 286 D HN -0.182 nan 8.370 nan 0.000 0.447 287 A N -0.230 122.562 122.820 -0.046 0.000 2.015 287 A HA 0.238 4.558 4.320 0.000 0.000 0.219 287 A C 2.069 179.554 177.584 -0.165 0.000 1.163 287 A CA 2.080 54.062 52.037 -0.090 0.000 0.646 287 A CB -1.217 17.757 19.000 -0.043 0.000 0.806 287 A HN 0.741 nan 8.150 nan 0.000 0.448 288 A N -0.155 122.585 122.820 -0.134 0.000 2.015 288 A HA 0.238 4.558 4.320 0.000 0.000 0.219 288 A C 2.379 179.828 177.584 -0.225 0.000 1.163 288 A CA 1.597 53.545 52.037 -0.148 0.000 0.646 288 A CB -0.770 18.175 19.000 -0.092 0.000 0.806 288 A HN 0.998 nan 8.150 nan 0.000 0.448 289 A N -0.370 122.290 122.820 -0.268 0.000 2.019 289 A HA -0.029 4.291 4.320 0.000 0.000 0.219 289 A C 2.037 179.185 177.584 -0.726 0.000 1.164 289 A CA 1.595 53.414 52.037 -0.364 0.000 0.644 289 A CB -0.510 18.350 19.000 -0.233 0.000 0.805 289 A HN 0.684 nan 8.150 nan 0.000 0.449 290 L N -0.181 120.513 121.223 -0.882 0.000 2.083 290 L HA -0.134 4.206 4.340 0.000 0.000 0.209 290 L C 2.040 178.641 176.870 -0.449 0.000 1.083 290 L CA 1.631 55.923 54.840 -0.913 0.000 0.752 290 L CB -0.373 41.322 42.059 -0.607 0.000 0.899 290 L HN 0.322 nan 8.230 nan 0.000 0.433 291 I N -0.055 120.291 120.570 -0.372 0.000 2.179 291 I HA -0.264 3.906 4.170 0.000 0.000 0.242 291 I C 2.185 177.998 176.117 -0.506 0.000 1.088 291 I CA 1.353 62.410 61.300 -0.405 0.000 1.357 291 I CB -1.524 36.289 38.000 -0.311 0.000 1.051 291 I HN 0.340 nan 8.210 nan 0.000 0.409 292 D N 0.330 120.546 120.400 -0.307 0.000 2.144 292 D HA -0.225 4.415 4.640 0.000 0.000 0.199 292 D C 2.103 178.330 176.300 -0.121 0.000 0.984 292 D CA 1.065 54.960 54.000 -0.175 0.000 0.834 292 D CB -0.389 40.363 40.800 -0.080 0.000 0.955 292 D HN 0.265 nan 8.370 nan 0.000 0.465 293 F N 1.658 121.431 119.950 -0.295 0.000 2.102 293 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 293 F C 2.307 177.996 175.800 -0.185 0.000 1.105 293 F CA 1.073 58.952 58.000 -0.202 0.000 1.239 293 F CB -0.400 38.439 39.000 -0.268 0.000 0.991 293 F HN -0.033 nan 8.300 nan 0.000 0.474 294 C N -0.419 118.752 119.300 -0.214 0.000 2.419 294 C HA -0.160 4.300 4.460 0.000 0.000 0.283 294 C C 2.198 177.118 174.990 -0.117 0.000 1.373 294 C CA 1.115 60.002 59.018 -0.219 0.000 1.781 294 C CB -2.176 25.480 27.740 -0.140 0.000 1.886 294 C HN 0.490 nan 8.230 nan 0.000 0.520 295 H N -1.074 117.907 119.070 -0.149 0.000 2.526 295 H HA 0.078 4.634 4.556 0.000 0.000 0.274 295 H C -0.081 175.168 175.328 -0.132 0.000 0.999 295 H CA 0.027 56.011 56.048 -0.108 0.000 1.157 295 H CB 0.143 29.859 29.762 -0.077 0.000 1.407 295 H HN 0.284 nan 8.280 nan 0.000 0.568 296 D N 0.267 120.588 120.400 -0.133 0.000 2.412 296 D HA 0.122 4.762 4.640 0.000 0.000 0.276 296 D C -2.031 174.065 176.300 -0.340 0.000 1.196 296 D CA -2.501 51.391 54.000 -0.179 0.000 0.905 296 D CB 1.168 41.879 40.800 -0.149 0.000 1.081 296 D HN -0.000 nan 8.370 nan 0.000 0.502 297 P HA -0.153 nan 4.420 nan 0.000 0.216 297 P C 1.119 178.240 177.300 -0.299 0.000 1.150 297 P CA 1.095 63.977 63.100 -0.364 0.000 0.843 297 P CB 0.488 32.194 31.700 0.012 0.000 0.787 298 E N -0.846 119.261 120.200 -0.155 0.000 2.077 298 E HA -0.166 4.184 4.350 0.000 0.000 0.193 298 E C 2.174 178.704 176.600 -0.117 0.000 0.989 298 E CA 1.372 57.716 56.400 -0.093 0.000 0.800 298 E CB -0.559 29.116 29.700 -0.042 0.000 0.746 298 E HN 0.171 nan 8.360 nan 0.000 0.452 299 S N 0.463 116.067 115.700 -0.160 0.000 2.368 299 S HA -0.105 4.365 4.470 0.000 0.000 0.224 299 S C 2.025 176.533 174.600 -0.154 0.000 1.029 299 S CA 0.603 58.752 58.200 -0.085 0.000 0.988 299 S CB -0.165 63.014 63.200 -0.036 0.000 0.838 299 S HN 0.164 nan 8.310 nan 0.000 0.462 300 I N 1.129 121.332 120.570 -0.612 0.000 2.118 300 I HA -0.187 3.983 4.170 0.000 0.000 0.241 300 I C 2.283 178.239 176.117 -0.269 0.000 1.070 300 I CA 1.312 62.172 61.300 -0.734 0.000 1.327 300 I CB -0.581 36.669 38.000 -1.250 0.000 1.034 300 I HN 0.207 nan 8.210 nan 0.000 0.405 301 V N -0.085 119.655 119.914 -0.290 0.000 2.295 301 V HA -0.314 3.806 4.120 0.000 0.000 0.246 301 V C 2.600 178.723 176.094 0.049 0.000 1.049 301 V CA 2.292 64.544 62.300 -0.080 0.000 1.024 301 V CB -0.678 31.131 31.823 -0.024 0.000 0.648 301 V HN 0.468 nan 8.190 nan 0.000 0.447 302 S N -0.516 115.217 115.700 0.054 0.000 2.356 302 S HA -0.222 4.248 4.470 0.000 0.000 0.223 302 S C 2.094 176.808 174.600 0.191 0.000 1.032 302 S CA 2.380 60.645 58.200 0.109 0.000 1.005 302 S CB -0.419 62.825 63.200 0.072 0.000 0.867 302 S HN 0.701 nan 8.310 nan 0.000 0.449 303 T N 2.772 117.472 114.554 0.243 0.000 2.746 303 T HA 0.052 4.402 4.350 0.000 0.000 0.267 303 T C 1.756 176.654 174.700 0.331 0.000 1.039 303 T CA 1.388 63.681 62.100 0.323 0.000 1.142 303 T CB -0.348 68.810 68.868 0.482 0.000 0.866 303 T HN 0.316 nan 8.240 nan 0.000 0.444 304 L N 0.505 121.925 121.223 0.329 0.000 2.109 304 L HA 0.017 4.358 4.340 0.000 0.000 0.207 304 L C 2.880 179.939 176.870 0.315 0.000 1.086 304 L CA 1.062 56.107 54.840 0.342 0.000 0.760 304 L CB -0.523 41.764 42.059 0.380 0.000 0.910 304 L HN 0.178 nan 8.230 nan 0.000 0.437 305 R N 0.136 120.781 120.500 0.242 0.000 2.081 305 R HA -0.231 4.109 4.340 0.000 0.000 0.235 305 R C 2.400 178.828 176.300 0.214 0.000 1.131 305 R CA 1.716 57.935 56.100 0.198 0.000 0.960 305 R CB -0.363 30.035 30.300 0.165 0.000 0.856 305 R HN 0.211 nan 8.270 nan 0.000 0.436 306 F N 1.221 121.239 119.950 0.113 0.000 2.146 306 F HA -0.038 4.489 4.527 0.000 0.000 0.298 306 F C 2.163 178.009 175.800 0.078 0.000 1.096 306 F CA 1.356 59.409 58.000 0.088 0.000 1.275 306 F CB -0.541 38.498 39.000 0.065 0.000 1.008 306 F HN 0.121 nan 8.300 nan 0.000 0.480 307 A N 0.546 123.379 122.820 0.021 0.000 1.908 307 A HA -0.139 4.181 4.320 0.000 0.000 0.218 307 A C 2.436 179.944 177.584 -0.127 0.000 1.181 307 A CA 2.065 54.009 52.037 -0.155 0.000 0.627 307 A CB -1.614 17.239 19.000 -0.246 0.000 0.818 307 A HN 0.521 nan 8.150 nan 0.000 0.445 308 A N -0.299 122.592 122.820 0.117 0.000 1.902 308 A HA 0.170 4.490 4.320 0.000 0.000 0.217 308 A C 2.524 180.118 177.584 0.018 0.000 1.181 308 A CA 2.188 54.353 52.037 0.213 0.000 0.623 308 A CB -1.046 18.097 19.000 0.239 0.000 0.818 308 A HN 1.042 nan 8.150 nan 0.000 0.443 309 A N -0.850 121.929 122.820 -0.068 0.000 1.841 309 A HA -0.033 4.287 4.320 0.000 0.000 0.214 309 A C 2.284 179.745 177.584 -0.205 0.000 1.195 309 A CA 1.736 53.709 52.037 -0.106 0.000 0.611 309 A CB -1.235 17.715 19.000 -0.083 0.000 0.835 309 A HN 0.752 nan 8.150 nan 0.000 0.443 310 V N 0.363 120.005 119.914 -0.453 0.000 2.720 310 V HA -0.117 4.003 4.120 0.000 0.000 0.256 310 V C 2.384 178.326 176.094 -0.253 0.000 1.082 310 V CA 2.105 64.159 62.300 -0.409 0.000 1.101 310 V CB -0.893 30.525 31.823 -0.675 0.000 0.693 310 V HN 0.603 nan 8.190 nan 0.000 0.479 311 G N -0.520 108.153 108.800 -0.211 0.000 2.442 311 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 311 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 311 G C 1.750 176.575 174.900 -0.124 0.000 1.141 311 G CA 0.901 45.908 45.100 -0.154 0.000 0.763 311 G HN 0.715 nan 8.290 nan 0.000 0.554 312 A N 0.569 123.333 122.820 -0.095 0.000 2.024 312 A HA 0.059 4.379 4.320 0.000 0.000 0.220 312 A C 2.309 179.818 177.584 -0.125 0.000 1.164 312 A CA 1.126 53.115 52.037 -0.080 0.000 0.643 312 A CB -0.319 18.656 19.000 -0.041 0.000 0.806 312 A HN 0.391 nan 8.150 nan 0.000 0.451 313 L N -1.262 119.876 121.223 -0.142 0.000 2.465 313 L HA -0.076 4.264 4.340 0.000 0.000 0.224 313 L C 2.510 179.245 176.870 -0.225 0.000 1.145 313 L CA 0.645 55.378 54.840 -0.180 0.000 0.834 313 L CB -0.330 41.657 42.059 -0.120 0.000 0.944 313 L HN 0.434 nan 8.230 nan 0.000 0.451 314 A N -0.662 122.037 122.820 -0.202 0.000 2.251 314 A HA 0.247 4.567 4.320 0.000 0.000 0.209 314 A C 0.969 178.452 177.584 -0.168 0.000 1.187 314 A CA -0.016 51.906 52.037 -0.192 0.000 0.823 314 A CB -0.108 18.782 19.000 -0.184 0.000 0.846 314 A HN 0.098 nan 8.150 nan 0.000 0.486 321 F N -0.932 119.012 119.950 -0.010 0.000 2.686 321 F HA 0.828 5.356 4.527 0.001 0.000 0.311 321 F C -0.100 175.694 175.800 -0.008 0.000 1.128 321 F CA -0.704 57.290 58.000 -0.010 0.000 0.946 321 F CB 0.834 39.826 39.000 -0.014 0.000 1.336 321 F HN 0.467 nan 8.300 nan 0.000 0.457 322 T N 1.653 116.281 114.554 0.123 0.000 2.907 322 T HA 0.687 5.037 4.350 0.000 0.000 0.298 322 T C 0.163 174.933 174.700 0.118 0.000 1.017 322 T CA 0.116 62.236 62.100 0.033 0.000 1.118 322 T CB 1.179 70.081 68.868 0.057 0.000 0.948 322 T HN 0.976 nan 8.240 nan 0.000 0.531 328 S N 0.736 116.451 115.700 0.025 0.000 2.383 328 S HA -0.140 4.330 4.470 0.000 0.000 0.227 328 S C 1.318 175.931 174.600 0.022 0.000 1.026 328 S CA 1.864 60.072 58.200 0.015 0.000 0.981 328 S CB -0.074 63.124 63.200 -0.004 0.000 0.818 328 S HN 0.429 nan 8.310 nan 0.000 0.472 329 E N 0.548 120.762 120.200 0.023 0.000 2.051 329 E HA -0.116 4.235 4.350 0.000 0.000 0.192 329 E C 2.123 178.772 176.600 0.082 0.000 0.991 329 E CA 1.278 57.700 56.400 0.037 0.000 0.799 329 E CB -0.224 29.501 29.700 0.041 0.000 0.748 329 E HN 0.239 nan 8.360 nan 0.000 0.449 330 V N 1.071 121.047 119.914 0.104 0.000 2.295 330 V HA -0.231 3.889 4.120 0.000 0.000 0.246 330 V C 2.211 178.368 176.094 0.105 0.000 1.049 330 V CA 1.218 63.601 62.300 0.139 0.000 1.024 330 V CB -0.326 31.610 31.823 0.188 0.000 0.648 330 V HN 0.208 nan 8.190 nan 0.000 0.447 331 L N 0.940 122.211 121.223 0.079 0.000 2.046 331 L HA -0.141 4.199 4.340 0.000 0.000 0.208 331 L C 2.814 179.710 176.870 0.043 0.000 1.077 331 L CA 2.456 57.329 54.840 0.056 0.000 0.747 331 L CB -1.207 40.877 42.059 0.042 0.000 0.896 331 L HN 0.591 nan 8.230 nan 0.000 0.432 332 S N -1.170 114.554 115.700 0.040 0.000 2.382 332 S HA -0.187 4.283 4.470 0.000 0.000 0.228 332 S C 2.024 176.649 174.600 0.041 0.000 1.027 332 S CA 1.069 59.288 58.200 0.032 0.000 0.991 332 S CB -0.848 62.366 63.200 0.023 0.000 0.823 332 S HN 0.260 nan 8.310 nan 0.000 0.469 333 L N 1.623 122.880 121.223 0.058 0.000 2.017 333 L HA 0.170 4.510 4.340 0.000 0.000 0.208 333 L C 2.240 179.139 176.870 0.049 0.000 1.073 333 L CA 1.450 56.329 54.840 0.065 0.000 0.745 333 L CB -0.909 41.205 42.059 0.092 0.000 0.894 333 L HN 0.352 nan 8.230 nan 0.000 0.432 334 I N -0.797 119.800 120.570 0.045 0.000 2.286 334 I HA -0.296 3.874 4.170 0.000 0.000 0.248 334 I C 2.519 178.648 176.117 0.020 0.000 1.115 334 I CA 1.235 62.551 61.300 0.026 0.000 1.392 334 I CB -0.274 37.737 38.000 0.018 0.000 1.065 334 I HN 0.394 nan 8.210 nan 0.000 0.418 335 Q N 1.282 121.096 119.800 0.023 0.000 2.050 335 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 335 Q C 1.945 177.956 176.000 0.017 0.000 0.980 335 Q CA 1.888 57.702 55.803 0.017 0.000 0.840 335 Q CB -0.208 28.541 28.738 0.017 0.000 0.898 335 Q HN 0.500 nan 8.270 nan 0.000 0.424 336 E N -0.257 119.956 120.200 0.022 0.000 2.077 336 E HA -0.215 4.135 4.350 0.000 0.000 0.193 336 E C 2.147 178.759 176.600 0.021 0.000 0.989 336 E CA 1.299 57.713 56.400 0.022 0.000 0.800 336 E CB -0.083 29.635 29.700 0.029 0.000 0.746 336 E HN 0.524 nan 8.360 nan 0.000 0.452 337 Q N 0.215 120.029 119.800 0.022 0.000 2.167 337 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 337 Q C 2.392 178.399 176.000 0.012 0.000 0.970 337 Q CA 1.560 57.374 55.803 0.018 0.000 0.855 337 Q CB -0.048 28.702 28.738 0.020 0.000 0.911 337 Q HN 0.243 nan 8.270 nan 0.000 0.438 338 S N -0.087 115.618 115.700 0.010 0.000 2.414 338 S HA -0.077 4.393 4.470 0.000 0.000 0.227 338 S C 0.968 175.573 174.600 0.007 0.000 1.022 338 S CA 0.022 58.226 58.200 0.006 0.000 0.958 338 S CB 0.040 63.242 63.200 0.004 0.000 0.797 338 S HN 0.309 nan 8.310 nan 0.000 0.493 339 E N 0.000 120.205 120.200 0.009 0.000 2.725 339 E HA 0.000 4.350 4.350 0.000 0.000 0.291 339 E CA 0.000 56.405 56.400 0.009 0.000 0.976 339 E CB 0.000 29.706 29.700 0.010 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440