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 2c91_1_F DATA FIRST_RESID 4 DATA SEQUENCE LRPATVLGTM EMGRRMDASA SAASVRAFLE RGHSELDTAF MYCDGQSENI DATA SEQUENCE LGGLGLGLGS GDCTVKIATK ANPWEGKSLK PDSIRSQLET SLKRLQCPRV DATA SEQUENCE DLFYLHAPDH STPVEETLCA CHQLHQEGKF VELGLSNYAS WEVAEICTLC DATA SEQUENCE KSNGWILPTV YQGMYNATTR QVEAELLPCL RHFGLRFYAY NPLAGGLLTG DATA SEQUENCE KYKYEDKDGK QPVGRFFGNN WAETYRNRFW KEHHFEAIAL VEKALQTTYG DATA SEQUENCE TNAPRMTSAA LRWMYHHSQL QGTRGDAVIL GMSSLEQLEQ NLAATEEGPL DATA SEQUENCE EPAVVEAFDQ AWNMVAHECP NYFR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.855 176.870 -0.025 0.000 1.165 4 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 4 L CB 0.000 42.059 42.059 0.001 0.000 0.961 5 R N 3.138 123.620 120.500 -0.030 0.000 2.738 5 R HA 0.443 4.783 4.340 0.000 0.000 0.268 5 R C -2.511 173.809 176.300 0.032 0.000 1.062 5 R CA -1.375 54.702 56.100 -0.038 0.000 1.158 5 R CB -0.532 29.729 30.300 -0.064 0.000 1.046 5 R HN 0.193 nan 8.270 nan 0.000 0.493 6 P HA -0.031 nan 4.420 nan 0.000 0.268 6 P C -0.577 176.795 177.300 0.119 0.000 1.208 6 P CA 0.174 63.290 63.100 0.026 0.000 0.777 6 P CB 0.549 32.177 31.700 -0.121 0.000 0.875 7 A N 2.351 125.205 122.820 0.058 0.000 2.310 7 A HA 0.503 4.823 4.320 0.000 0.000 0.260 7 A C 0.002 177.604 177.584 0.032 0.000 1.112 7 A CA 0.237 52.308 52.037 0.058 0.000 0.804 7 A CB -0.186 18.823 19.000 0.014 0.000 1.081 7 A HN 0.505 nan 8.150 nan 0.000 0.499 8 T N 0.345 114.872 114.554 -0.045 0.000 2.812 8 T HA 0.530 4.880 4.350 0.000 0.000 0.282 8 T C -0.751 173.946 174.700 -0.006 0.000 0.990 8 T CA -0.295 61.738 62.100 -0.112 0.000 0.960 8 T CB 1.196 69.824 68.868 -0.401 0.000 0.948 8 T HN 0.465 nan 8.240 nan 0.000 0.438 9 V N 3.728 123.646 119.914 0.007 0.000 2.581 9 V HA 0.522 4.642 4.120 0.000 0.000 0.303 9 V C -0.442 175.560 176.094 -0.153 0.000 1.041 9 V CA -0.992 61.311 62.300 0.006 0.000 0.907 9 V CB 1.953 33.687 31.823 -0.147 0.000 0.994 9 V HN 0.708 nan 8.190 nan 0.000 0.442 10 L N 3.955 124.866 121.223 -0.520 0.000 2.260 10 L HA 0.731 5.071 4.340 0.000 0.000 0.289 10 L C 0.684 177.361 176.870 -0.322 0.000 1.057 10 L CA 0.427 54.848 54.840 -0.699 0.000 0.811 10 L CB 0.775 41.996 42.059 -1.397 0.000 1.184 10 L HN 0.763 nan 8.230 nan 0.000 0.429 11 G N 2.059 110.733 108.800 -0.209 0.000 2.390 11 G HA2 0.403 4.363 3.960 0.000 0.000 0.270 11 G HA3 0.403 4.363 3.960 0.000 0.000 0.270 11 G C 0.469 175.278 174.900 -0.153 0.000 1.211 11 G CA 0.297 45.312 45.100 -0.142 0.000 0.842 11 G HN 0.778 nan 8.290 nan 0.000 0.519 12 T N 0.557 115.040 114.554 -0.119 0.000 3.145 12 T HA 0.116 4.467 4.350 0.000 0.000 0.281 12 T C 1.751 176.362 174.700 -0.149 0.000 1.003 12 T CA -0.118 61.930 62.100 -0.086 0.000 0.901 12 T CB -0.013 68.859 68.868 0.008 0.000 1.112 12 T HN 0.422 nan 8.240 nan 0.000 0.535 13 M N 1.024 120.379 119.600 -0.409 0.000 2.267 13 M HA -0.011 4.470 4.480 0.000 0.000 0.263 13 M C 1.224 177.289 176.300 -0.392 0.000 1.063 13 M CA 1.655 56.484 55.300 -0.786 0.000 1.090 13 M CB -0.059 31.938 32.600 -1.005 0.000 1.392 13 M HN 0.129 nan 8.290 nan 0.000 0.422 14 E N 0.185 120.239 120.200 -0.244 0.000 2.474 14 E HA 0.154 4.504 4.350 0.000 0.000 0.195 14 E C 0.040 176.586 176.600 -0.090 0.000 1.039 14 E CA 0.036 56.343 56.400 -0.155 0.000 0.881 14 E CB 0.078 29.697 29.700 -0.135 0.000 0.970 14 E HN 0.585 nan 8.360 nan 0.000 0.486 15 M N 0.420 119.976 119.600 -0.073 0.000 2.350 15 M HA 0.116 4.596 4.480 0.000 0.000 0.338 15 M C 0.945 177.236 176.300 -0.015 0.000 1.559 15 M CA 0.637 55.917 55.300 -0.033 0.000 1.217 15 M CB 0.472 33.061 32.600 -0.018 0.000 1.808 15 M HN 0.227 nan 8.290 nan 0.000 0.458 16 G N 2.458 111.249 108.800 -0.015 0.000 2.201 16 G HA2 -0.234 3.726 3.960 0.000 0.000 0.212 16 G HA3 -0.234 3.726 3.960 0.000 0.000 0.212 16 G C 0.523 175.416 174.900 -0.013 0.000 0.994 16 G CA 0.416 45.511 45.100 -0.008 0.000 0.644 16 G HN 0.644 nan 8.290 nan 0.000 0.508 17 R N -0.463 120.022 120.500 -0.025 0.000 1.850 17 R HA 0.454 4.794 4.340 0.000 0.000 0.152 17 R C 2.332 178.617 176.300 -0.024 0.000 2.001 17 R CA 0.351 56.435 56.100 -0.027 0.000 1.578 17 R CB -0.218 30.056 30.300 -0.044 0.000 1.261 17 R HN 0.040 nan 8.270 nan 0.000 0.478 18 R N 0.095 120.575 120.500 -0.034 0.000 2.193 18 R HA 0.181 4.521 4.340 0.000 0.000 0.213 18 R C 0.133 176.421 176.300 -0.021 0.000 1.055 18 R CA 0.691 56.776 56.100 -0.024 0.000 0.995 18 R CB 0.106 30.389 30.300 -0.028 0.000 0.893 18 R HN 0.344 nan 8.270 nan 0.000 0.459 19 M N 2.009 121.593 119.600 -0.026 0.000 2.167 19 M HA 0.090 4.570 4.480 0.000 0.000 0.333 19 M C -0.476 175.816 176.300 -0.013 0.000 1.030 19 M CA -0.861 54.427 55.300 -0.019 0.000 0.963 19 M CB 1.843 34.427 32.600 -0.026 0.000 1.589 19 M HN -0.052 nan 8.290 nan 0.000 0.431 20 D N 2.607 123.003 120.400 -0.007 0.000 2.414 20 D HA 0.273 4.913 4.640 0.000 0.000 0.259 20 D C 0.981 177.280 176.300 -0.001 0.000 1.269 20 D CA -0.411 53.587 54.000 -0.003 0.000 1.028 20 D CB 0.502 41.301 40.800 -0.001 0.000 1.093 20 D HN 0.578 nan 8.370 nan 0.000 0.545 21 A N -0.123 122.698 122.820 0.002 0.000 1.940 21 A HA -0.189 4.131 4.320 0.000 0.000 0.219 21 A C 2.230 179.818 177.584 0.007 0.000 1.176 21 A CA 2.423 54.462 52.037 0.005 0.000 0.631 21 A CB -1.059 17.944 19.000 0.006 0.000 0.814 21 A HN 0.537 nan 8.150 nan 0.000 0.446 22 S N -0.642 115.062 115.700 0.007 0.000 2.357 22 S HA 0.030 4.500 4.470 0.000 0.000 0.221 22 S C 2.219 176.825 174.600 0.010 0.000 1.031 22 S CA 1.439 59.644 58.200 0.009 0.000 0.982 22 S CB -0.494 62.710 63.200 0.007 0.000 0.853 22 S HN 0.819 nan 8.310 nan 0.000 0.458 23 A N 0.896 123.720 122.820 0.007 0.000 1.908 23 A HA -0.044 4.276 4.320 0.000 0.000 0.218 23 A C 2.402 179.990 177.584 0.007 0.000 1.181 23 A CA 2.190 54.230 52.037 0.006 0.000 0.627 23 A CB -1.154 17.846 19.000 0.001 0.000 0.818 23 A HN 0.582 nan 8.150 nan 0.000 0.445 24 S N 0.003 115.704 115.700 0.003 0.000 2.368 24 S HA -0.041 4.429 4.470 0.000 0.000 0.225 24 S C 2.326 176.934 174.600 0.014 0.000 1.030 24 S CA 1.181 59.383 58.200 0.002 0.000 0.999 24 S CB -0.541 62.658 63.200 -0.001 0.000 0.844 24 S HN 0.817 nan 8.310 nan 0.000 0.459 25 A N 1.729 124.560 122.820 0.018 0.000 1.908 25 A HA 0.028 4.348 4.320 0.000 0.000 0.218 25 A C 2.370 179.975 177.584 0.035 0.000 1.181 25 A CA 1.842 53.895 52.037 0.027 0.000 0.627 25 A CB -1.135 17.879 19.000 0.023 0.000 0.818 25 A HN 0.532 nan 8.150 nan 0.000 0.445 26 A N -0.962 121.876 122.820 0.030 0.000 1.930 26 A HA -0.025 4.296 4.320 0.000 0.000 0.217 26 A C 2.444 180.057 177.584 0.049 0.000 1.175 26 A CA 1.963 54.021 52.037 0.035 0.000 0.627 26 A CB -0.770 18.246 19.000 0.026 0.000 0.815 26 A HN 0.441 nan 8.150 nan 0.000 0.443 27 S N -0.475 115.252 115.700 0.044 0.000 2.356 27 S HA -0.124 4.346 4.470 0.000 0.000 0.223 27 S C 1.943 176.603 174.600 0.100 0.000 1.032 27 S CA 1.447 59.680 58.200 0.055 0.000 1.005 27 S CB -0.432 62.778 63.200 0.017 0.000 0.867 27 S HN 0.346 nan 8.310 nan 0.000 0.449 28 V N 1.777 121.742 119.914 0.085 0.000 2.295 28 V HA -0.185 3.935 4.120 0.000 0.000 0.246 28 V C 2.501 178.710 176.094 0.190 0.000 1.049 28 V CA 1.706 64.092 62.300 0.144 0.000 1.024 28 V CB -0.605 31.276 31.823 0.096 0.000 0.648 28 V HN 0.351 nan 8.190 nan 0.000 0.447 29 R N -0.233 120.337 120.500 0.116 0.000 2.096 29 R HA -0.223 4.117 4.340 0.000 0.000 0.240 29 R C 2.408 178.764 176.300 0.094 0.000 1.139 29 R CA 1.802 57.955 56.100 0.089 0.000 0.952 29 R CB -0.615 29.719 30.300 0.057 0.000 0.854 29 R HN 0.551 nan 8.270 nan 0.000 0.436 30 A N 0.267 123.151 122.820 0.106 0.000 1.933 30 A HA -0.202 4.118 4.320 0.000 0.000 0.218 30 A C 1.937 179.611 177.584 0.149 0.000 1.175 30 A CA 1.216 53.313 52.037 0.100 0.000 0.628 30 A CB -0.657 18.400 19.000 0.094 0.000 0.814 30 A HN 0.444 nan 8.150 nan 0.000 0.444 31 F N 0.728 120.715 119.950 0.062 0.000 2.102 31 F HA -0.126 4.401 4.527 0.000 0.000 0.298 31 F C 1.832 177.700 175.800 0.112 0.000 1.105 31 F CA 1.807 59.876 58.000 0.115 0.000 1.239 31 F CB -0.281 38.775 39.000 0.093 0.000 0.991 31 F HN 0.134 nan 8.300 nan 0.000 0.474 32 L N 0.035 121.272 121.223 0.024 0.000 2.217 32 L HA -0.111 4.229 4.340 0.000 0.000 0.211 32 L C 2.353 179.142 176.870 -0.136 0.000 1.107 32 L CA 1.289 56.064 54.840 -0.108 0.000 0.783 32 L CB -0.898 41.182 42.059 0.034 0.000 0.919 32 L HN 0.178 nan 8.230 nan 0.000 0.442 33 E N 1.049 121.204 120.200 -0.075 0.000 2.130 33 E HA -0.235 4.115 4.350 0.000 0.000 0.196 33 E C 2.085 178.597 176.600 -0.148 0.000 0.998 33 E CA 1.400 57.752 56.400 -0.081 0.000 0.806 33 E CB -0.028 29.654 29.700 -0.031 0.000 0.738 33 E HN 0.142 nan 8.360 nan 0.000 0.459 34 R N -0.677 119.694 120.500 -0.214 0.000 2.316 34 R HA 0.144 4.484 4.340 0.000 0.000 0.202 34 R C 1.403 177.363 176.300 -0.566 0.000 1.029 34 R CA 0.823 56.723 56.100 -0.333 0.000 1.018 34 R CB -0.384 29.745 30.300 -0.285 0.000 0.888 34 R HN 0.426 nan 8.270 nan 0.000 0.471 35 G N 0.619 109.124 108.800 -0.492 0.000 2.176 35 G HA2 -0.215 3.745 3.960 0.000 0.000 0.232 35 G HA3 -0.215 3.745 3.960 0.000 0.000 0.232 35 G C 0.038 174.665 174.900 -0.455 0.000 0.986 35 G CA -0.123 44.730 45.100 -0.410 0.000 0.643 35 G HN 0.360 nan 8.290 nan 0.000 0.522 36 H N 0.419 119.237 119.070 -0.419 0.000 2.544 36 H HA 0.632 5.188 4.556 0.000 0.000 0.365 36 H C 1.415 176.486 175.328 -0.427 0.000 1.268 36 H CA 0.462 56.184 56.048 -0.543 0.000 1.400 36 H CB 1.565 30.617 29.762 -1.183 0.000 1.538 36 H HN 0.454 nan 8.280 nan 0.000 0.597 37 S N -1.175 114.524 115.700 -0.002 0.000 2.617 37 S HA 0.134 4.604 4.470 0.000 0.000 0.278 37 S C 0.186 174.965 174.600 0.299 0.000 1.082 37 S CA -0.482 57.802 58.200 0.140 0.000 1.228 37 S CB 0.937 64.187 63.200 0.083 0.000 1.130 37 S HN 0.516 nan 8.310 nan 0.000 0.621 38 E N 1.606 122.040 120.200 0.388 0.000 2.191 38 E HA 0.618 4.968 4.350 0.000 0.000 0.278 38 E C -1.273 175.466 176.600 0.232 0.000 0.972 38 E CA -0.520 56.055 56.400 0.291 0.000 0.804 38 E CB 1.717 31.538 29.700 0.202 0.000 1.110 38 E HN 0.328 nan 8.360 nan 0.000 0.394 39 L N 2.073 123.370 121.223 0.123 0.000 2.362 39 L HA 0.463 4.803 4.340 0.000 0.000 0.271 39 L C -0.670 176.234 176.870 0.057 0.000 1.002 39 L CA -0.910 53.932 54.840 0.003 0.000 0.818 39 L CB 1.822 43.893 42.059 0.020 0.000 1.298 39 L HN 0.474 nan 8.230 nan 0.000 0.420 40 D N 0.872 121.285 120.400 0.022 0.000 2.481 40 D HA 0.529 5.169 4.640 0.000 0.000 0.246 40 D C -0.655 175.704 176.300 0.098 0.000 1.109 40 D CA 0.031 54.076 54.000 0.074 0.000 0.845 40 D CB 1.882 42.716 40.800 0.056 0.000 1.160 40 D HN 0.498 nan 8.370 nan 0.000 0.534 41 T N 1.531 116.148 114.554 0.105 0.000 2.669 41 T HA 0.905 5.255 4.350 0.000 0.000 0.283 41 T C -1.695 172.918 174.700 -0.144 0.000 1.019 41 T CA -0.349 61.836 62.100 0.142 0.000 1.039 41 T CB 1.139 70.075 68.868 0.112 0.000 1.374 41 T HN 0.488 nan 8.240 nan 0.000 0.523 42 A N 0.098 122.648 122.820 -0.449 0.000 2.604 42 A HA 0.621 4.941 4.320 0.000 0.000 0.295 42 A C 0.092 177.501 177.584 -0.292 0.000 1.067 42 A CA -0.562 51.103 52.037 -0.619 0.000 0.683 42 A CB 0.475 18.665 19.000 -1.349 0.000 1.281 42 A HN 0.868 nan 8.150 nan 0.000 0.407 43 F N 1.831 121.666 119.950 -0.191 0.000 2.115 43 F HA -0.262 4.265 4.527 0.000 0.000 0.300 43 F C 2.091 177.863 175.800 -0.047 0.000 1.092 43 F CA 2.911 60.872 58.000 -0.065 0.000 1.245 43 F CB 0.120 39.114 39.000 -0.009 0.000 0.995 43 F HN 0.609 nan 8.300 nan 0.000 0.481 44 M N -0.257 119.404 119.600 0.101 0.000 2.229 44 M HA -0.165 4.316 4.480 0.000 0.000 0.264 44 M C -0.244 176.133 176.300 0.128 0.000 1.063 44 M CA 1.041 56.444 55.300 0.173 0.000 1.114 44 M CB -0.661 32.164 32.600 0.376 0.000 1.387 44 M HN 0.006 nan 8.290 nan 0.000 0.420 45 Y N 1.126 121.460 120.300 0.057 0.000 2.569 45 Y HA 0.098 4.648 4.550 0.000 0.000 0.332 45 Y C 1.435 177.315 175.900 -0.034 0.000 1.120 45 Y CA -0.806 57.293 58.100 -0.002 0.000 1.416 45 Y CB -0.898 37.546 38.460 -0.027 0.000 1.210 45 Y HN 0.357 nan 8.280 nan 0.000 0.528 46 C N 2.367 121.752 119.300 0.142 0.000 4.235 46 C HA -0.254 4.206 4.460 0.000 0.000 0.301 46 C C 0.781 175.779 174.990 0.013 0.000 1.409 46 C CA 0.463 59.514 59.018 0.055 0.000 2.024 46 C CB -2.790 24.968 27.740 0.030 0.000 1.286 46 C HN 1.076 nan 8.230 nan 0.000 0.746 47 D N -0.853 119.547 120.400 0.000 0.000 2.811 47 D HA -0.036 4.604 4.640 0.000 0.000 0.231 47 D C 1.184 177.403 176.300 -0.136 0.000 1.157 47 D CA 2.703 56.665 54.000 -0.064 0.000 0.716 47 D CB -1.120 39.663 40.800 -0.028 0.000 1.077 47 D HN 2.244 nan 8.370 nan 0.000 0.428 48 G N -1.517 107.190 108.800 -0.155 0.000 2.176 48 G HA2 -0.337 3.623 3.960 0.000 0.000 0.232 48 G HA3 -0.337 3.623 3.960 0.000 0.000 0.232 48 G C 0.902 175.757 174.900 -0.075 0.000 0.986 48 G CA 0.547 45.540 45.100 -0.179 0.000 0.643 48 G HN 0.414 nan 8.290 nan 0.000 0.522 49 Q N 0.635 120.415 119.800 -0.034 0.000 2.245 49 Q HA 0.067 4.407 4.340 0.000 0.000 0.201 49 Q C 2.615 178.620 176.000 0.008 0.000 0.955 49 Q CA 1.493 57.289 55.803 -0.012 0.000 0.870 49 Q CB -0.288 28.446 28.738 -0.007 0.000 0.945 49 Q HN 0.621 nan 8.270 nan 0.000 0.461 50 S N 0.986 116.707 115.700 0.034 0.000 2.356 50 S HA -0.183 4.287 4.470 0.000 0.000 0.223 50 S C 1.727 176.353 174.600 0.043 0.000 1.032 50 S CA 1.374 59.608 58.200 0.058 0.000 1.005 50 S CB 0.062 63.347 63.200 0.143 0.000 0.867 50 S HN 0.368 nan 8.310 nan 0.000 0.449 51 E N 0.539 120.757 120.200 0.030 0.000 2.077 51 E HA -0.126 4.224 4.350 0.000 0.000 0.193 51 E C 2.092 178.700 176.600 0.014 0.000 0.989 51 E CA 1.404 57.817 56.400 0.021 0.000 0.800 51 E CB -0.252 29.451 29.700 0.005 0.000 0.746 51 E HN 0.651 nan 8.360 nan 0.000 0.452 52 N N 0.242 118.943 118.700 0.001 0.000 2.120 52 N HA -0.123 4.617 4.740 0.000 0.000 0.188 52 N C 1.874 177.389 175.510 0.008 0.000 1.024 52 N CA 0.746 53.797 53.050 0.001 0.000 0.852 52 N CB 0.021 38.504 38.487 -0.008 0.000 1.003 52 N HN 0.066 nan 8.380 nan 0.000 0.424 53 I N 0.877 121.453 120.570 0.010 0.000 2.179 53 I HA -0.278 3.892 4.170 0.000 0.000 0.242 53 I C 1.934 178.061 176.117 0.017 0.000 1.088 53 I CA 1.061 62.368 61.300 0.012 0.000 1.357 53 I CB -0.222 37.783 38.000 0.009 0.000 1.051 53 I HN 0.181 nan 8.210 nan 0.000 0.409 54 L N 0.275 121.512 121.223 0.022 0.000 2.083 54 L HA -0.158 4.182 4.340 0.000 0.000 0.209 54 L C 2.625 179.512 176.870 0.030 0.000 1.083 54 L CA 1.563 56.420 54.840 0.028 0.000 0.752 54 L CB -1.078 41.002 42.059 0.035 0.000 0.899 54 L HN 0.334 nan 8.230 nan 0.000 0.433 55 G N -0.622 108.194 108.800 0.026 0.000 2.448 55 G HA2 -0.172 3.788 3.960 0.000 0.000 0.219 55 G HA3 -0.172 3.788 3.960 0.000 0.000 0.219 55 G C 1.447 176.360 174.900 0.021 0.000 1.127 55 G CA 0.669 45.784 45.100 0.025 0.000 0.766 55 G HN 0.506 nan 8.290 nan 0.000 0.552 56 G N 0.077 108.888 108.800 0.019 0.000 2.985 56 G HA2 0.175 4.135 3.960 0.000 0.000 0.209 56 G HA3 0.175 4.135 3.960 0.000 0.000 0.209 56 G C 1.359 176.271 174.900 0.019 0.000 1.165 56 G CA -0.242 44.868 45.100 0.017 0.000 0.776 56 G HN 0.407 nan 8.290 nan 0.000 0.541 57 L N 0.242 121.479 121.223 0.024 0.000 2.591 57 L HA 0.203 4.543 4.340 0.000 0.000 0.228 57 L C 1.869 178.756 176.870 0.028 0.000 1.133 57 L CA 0.459 55.315 54.840 0.027 0.000 0.880 57 L CB -0.105 41.975 42.059 0.034 0.000 1.033 57 L HN 0.322 nan 8.230 nan 0.000 0.450 58 G N 0.656 109.471 108.800 0.026 0.000 2.198 58 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 58 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 58 G C 0.644 175.562 174.900 0.029 0.000 1.042 58 G CA 0.162 45.277 45.100 0.024 0.000 0.791 58 G HN 0.363 nan 8.290 nan 0.000 0.502 59 L N 0.010 121.254 121.223 0.035 0.000 2.558 59 L HA 0.325 4.666 4.340 0.000 0.000 0.225 59 L C 2.151 179.044 176.870 0.038 0.000 1.128 59 L CA 0.597 55.461 54.840 0.041 0.000 0.868 59 L CB -0.087 42.004 42.059 0.053 0.000 1.006 59 L HN 0.959 nan 8.230 nan 0.000 0.454 60 G N 1.560 110.378 108.800 0.032 0.000 2.338 60 G HA2 -0.288 3.672 3.960 0.000 0.000 0.296 60 G HA3 -0.288 3.672 3.960 0.000 0.000 0.296 60 G C 0.141 175.061 174.900 0.034 0.000 1.040 60 G CA -0.144 44.972 45.100 0.028 0.000 1.004 60 G HN 0.240 nan 8.290 nan 0.000 0.509 61 L N -0.611 120.635 121.223 0.039 0.000 2.490 61 L HA 0.387 4.727 4.340 0.000 0.000 0.274 61 L C 1.877 178.771 176.870 0.040 0.000 1.201 61 L CA 1.170 56.038 54.840 0.046 0.000 0.869 61 L CB 0.544 42.634 42.059 0.051 0.000 1.123 61 L HN 1.095 nan 8.230 nan 0.000 0.484 62 G N 1.776 110.603 108.800 0.045 0.000 2.168 62 G HA2 -0.313 3.647 3.960 0.000 0.000 0.263 62 G HA3 -0.313 3.647 3.960 0.000 0.000 0.263 62 G C 0.432 175.347 174.900 0.026 0.000 0.977 62 G CA 0.463 45.586 45.100 0.038 0.000 0.659 62 G HN 0.779 nan 8.290 nan 0.000 0.533 63 S N 0.440 116.155 115.700 0.025 0.000 3.334 63 S HA 0.593 5.063 4.470 0.000 0.000 0.188 63 S C 1.049 175.660 174.600 0.019 0.000 1.404 63 S CA 0.469 58.679 58.200 0.017 0.000 1.040 63 S CB 0.525 63.734 63.200 0.015 0.000 1.352 63 S HN 1.774 nan 8.310 nan 0.000 0.501 64 G N 1.299 110.111 108.800 0.020 0.000 2.228 64 G HA2 0.189 4.149 3.960 0.000 0.000 0.242 64 G HA3 0.189 4.149 3.960 0.000 0.000 0.242 64 G C 0.187 175.096 174.900 0.016 0.000 0.987 64 G CA 0.455 45.568 45.100 0.021 0.000 0.893 64 G HN 0.762 nan 8.290 nan 0.000 0.418 65 D N -1.867 118.543 120.400 0.018 0.000 3.142 65 D HA -0.171 4.469 4.640 0.000 0.000 0.211 65 D C -0.246 176.066 176.300 0.020 0.000 1.061 65 D CA 0.998 55.007 54.000 0.016 0.000 0.923 65 D CB -1.455 39.352 40.800 0.012 0.000 1.074 65 D HN 0.741 nan 8.370 nan 0.000 0.443 66 C N 0.360 119.676 119.300 0.026 0.000 2.642 66 C HA 0.615 5.075 4.460 0.000 0.000 0.344 66 C C 1.808 176.822 174.990 0.040 0.000 1.110 66 C CA 0.439 59.477 59.018 0.033 0.000 1.298 66 C CB 0.650 28.412 27.740 0.037 0.000 1.827 66 C HN 0.389 nan 8.230 nan 0.000 0.467 67 T N 1.913 116.491 114.554 0.040 0.000 2.937 67 T HA 0.077 4.427 4.350 0.000 0.000 0.260 67 T C 0.607 175.344 174.700 0.062 0.000 1.051 67 T CA 0.513 62.639 62.100 0.042 0.000 1.141 67 T CB -0.263 68.622 68.868 0.029 0.000 0.879 67 T HN 0.547 nan 8.240 nan 0.000 0.459 68 V N 3.008 122.965 119.914 0.073 0.000 2.488 68 V HA 0.299 4.419 4.120 0.000 0.000 0.277 68 V C 0.115 176.272 176.094 0.105 0.000 1.046 68 V CA -0.695 61.666 62.300 0.103 0.000 0.986 68 V CB 0.759 32.646 31.823 0.107 0.000 0.989 68 V HN 0.314 nan 8.190 nan 0.000 0.475 69 K N 4.466 124.943 120.400 0.127 0.000 2.182 69 K HA 0.609 4.929 4.320 0.000 0.000 0.262 69 K C -0.882 175.796 176.600 0.131 0.000 0.957 69 K CA -0.805 55.556 56.287 0.123 0.000 0.842 69 K CB 2.790 35.369 32.500 0.132 0.000 1.099 69 K HN 0.511 nan 8.250 nan 0.000 0.438 70 I N 1.347 121.987 120.570 0.117 0.000 2.433 70 I HA 0.412 4.582 4.170 0.000 0.000 0.292 70 I C -1.179 175.014 176.117 0.127 0.000 1.001 70 I CA -0.522 60.846 61.300 0.114 0.000 1.119 70 I CB 1.649 39.705 38.000 0.094 0.000 1.289 70 I HN 0.725 nan 8.210 nan 0.000 0.438 71 A N 4.787 127.694 122.820 0.145 0.000 2.350 71 A HA 0.866 5.186 4.320 0.000 0.000 0.324 71 A C -0.410 177.268 177.584 0.157 0.000 1.118 71 A CA -0.387 51.755 52.037 0.176 0.000 0.783 71 A CB 1.441 20.617 19.000 0.295 0.000 1.236 71 A HN 0.709 nan 8.150 nan 0.000 0.457 72 T N 0.476 115.131 114.554 0.169 0.000 2.778 72 T HA 0.706 5.056 4.350 0.000 0.000 0.293 72 T C -1.515 173.246 174.700 0.102 0.000 1.144 72 T CA -0.603 61.562 62.100 0.109 0.000 1.010 72 T CB 1.106 70.043 68.868 0.116 0.000 1.325 72 T HN 0.698 nan 8.240 nan 0.000 0.515 73 K N 0.593 120.974 120.400 -0.032 0.000 2.523 73 K HA 0.757 5.077 4.320 0.000 0.000 0.257 73 K C -1.403 175.143 176.600 -0.090 0.000 0.932 73 K CA -1.052 55.105 56.287 -0.217 0.000 0.812 73 K CB 2.234 34.433 32.500 -0.503 0.000 1.326 73 K HN 0.629 nan 8.250 nan 0.000 0.433 74 A N 1.974 124.651 122.820 -0.237 0.000 2.312 74 A HA 0.596 4.916 4.320 0.000 0.000 0.326 74 A C -0.712 176.709 177.584 -0.272 0.000 1.172 74 A CA -0.632 51.292 52.037 -0.188 0.000 0.821 74 A CB 0.270 19.221 19.000 -0.082 0.000 1.166 74 A HN 0.917 nan 8.150 nan 0.000 0.493 75 N N 1.065 119.549 118.700 -0.361 0.000 2.321 75 N HA 0.683 5.423 4.740 0.000 0.000 0.290 75 N C -2.702 172.449 175.510 -0.599 0.000 1.212 75 N CA -1.733 50.911 53.050 -0.676 0.000 0.767 75 N CB 1.991 39.783 38.487 -1.159 0.000 1.494 75 N HN 0.132 nan 8.380 nan 0.000 0.479 76 P HA 0.117 nan 4.420 nan 0.000 0.255 76 P C -0.482 176.686 177.300 -0.219 0.000 1.248 76 P CA 0.189 63.042 63.100 -0.411 0.000 0.807 76 P CB 0.108 31.594 31.700 -0.357 0.000 1.150 77 W N 1.254 122.530 121.300 -0.039 0.000 2.093 77 W HA 0.144 4.805 4.660 0.000 0.000 0.352 77 W C 1.059 177.581 176.519 0.005 0.000 1.294 77 W CA -0.299 57.036 57.345 -0.017 0.000 1.290 77 W CB -0.684 28.778 29.460 0.004 0.000 1.149 77 W HN 0.131 nan 8.180 nan 0.000 0.606 78 E N -0.132 120.230 120.200 0.271 0.000 2.297 78 E HA -0.202 4.148 4.350 0.000 0.000 0.228 78 E C 0.969 177.633 176.600 0.107 0.000 1.213 78 E CA 0.646 57.136 56.400 0.150 0.000 0.712 78 E CB -1.349 28.446 29.700 0.158 0.000 1.202 78 E HN 0.912 nan 8.360 nan 0.000 0.376 79 G N -0.408 108.443 108.800 0.086 0.000 2.179 79 G HA2 -0.410 3.550 3.960 0.000 0.000 0.260 79 G HA3 -0.410 3.550 3.960 0.000 0.000 0.260 79 G C 0.835 175.749 174.900 0.024 0.000 0.977 79 G CA 0.787 45.915 45.100 0.048 0.000 0.641 79 G HN 0.382 nan 8.290 nan 0.000 0.533 80 K N 0.599 121.010 120.400 0.018 0.000 2.116 80 K HA 0.275 4.596 4.320 0.000 0.000 0.203 80 K C 1.604 178.163 176.600 -0.069 0.000 1.052 80 K CA 1.048 57.316 56.287 -0.032 0.000 0.952 80 K CB -0.149 32.311 32.500 -0.067 0.000 0.729 80 K HN 1.615 nan 8.250 nan 0.000 0.446 81 S N -0.504 115.147 115.700 -0.083 0.000 3.799 81 S HA -0.212 4.258 4.470 0.000 0.000 0.726 81 S C 0.106 174.620 174.600 -0.143 0.000 1.480 81 S CA 0.077 58.216 58.200 -0.102 0.000 1.488 81 S CB -0.927 62.235 63.200 -0.063 0.000 0.408 81 S HN 0.231 nan 8.310 nan 0.000 0.868 82 L N 0.468 121.609 121.223 -0.137 0.000 2.928 82 L HA 0.261 4.601 4.340 0.000 0.000 0.246 82 L C 0.960 177.775 176.870 -0.091 0.000 1.239 82 L CA -0.619 54.142 54.840 -0.131 0.000 1.035 82 L CB -0.195 41.778 42.059 -0.142 0.000 1.360 82 L HN 0.465 nan 8.230 nan 0.000 0.529 83 K N 0.926 121.281 120.400 -0.076 0.000 2.440 83 K HA 0.034 4.354 4.320 0.000 0.000 0.270 83 K C -1.394 175.170 176.600 -0.060 0.000 0.980 83 K CA -1.124 55.129 56.287 -0.058 0.000 0.953 83 K CB 0.584 33.058 32.500 -0.044 0.000 0.925 83 K HN -0.188 nan 8.250 nan 0.000 0.497 84 P HA -0.202 nan 4.420 nan 0.000 0.215 84 P C 0.485 177.756 177.300 -0.048 0.000 1.163 84 P CA 1.476 64.545 63.100 -0.052 0.000 0.894 84 P CB 0.232 31.903 31.700 -0.048 0.000 0.791 85 D N -1.425 118.949 120.400 -0.044 0.000 2.144 85 D HA -0.120 4.520 4.640 0.000 0.000 0.199 85 D C 2.143 178.408 176.300 -0.058 0.000 0.984 85 D CA 1.279 55.253 54.000 -0.043 0.000 0.834 85 D CB -0.918 39.862 40.800 -0.033 0.000 0.955 85 D HN 0.093 nan 8.370 nan 0.000 0.465 86 S N 0.289 115.947 115.700 -0.070 0.000 2.348 86 S HA -0.117 4.354 4.470 0.000 0.000 0.221 86 S C 2.190 176.711 174.600 -0.131 0.000 1.033 86 S CA 1.220 59.358 58.200 -0.104 0.000 1.010 86 S CB -0.342 62.791 63.200 -0.111 0.000 0.891 86 S HN 0.393 nan 8.310 nan 0.000 0.442 87 I N 0.178 120.693 120.570 -0.092 0.000 2.286 87 I HA -0.132 4.038 4.170 0.000 0.000 0.248 87 I C 2.584 178.672 176.117 -0.048 0.000 1.115 87 I CA 1.783 63.060 61.300 -0.038 0.000 1.392 87 I CB -0.661 37.369 38.000 0.050 0.000 1.065 87 I HN 0.257 nan 8.210 nan 0.000 0.418 88 R N 1.515 121.976 120.500 -0.065 0.000 2.073 88 R HA -0.179 4.161 4.340 0.000 0.000 0.234 88 R C 2.566 178.817 176.300 -0.082 0.000 1.134 88 R CA 1.947 58.000 56.100 -0.079 0.000 0.952 88 R CB -0.362 29.901 30.300 -0.062 0.000 0.850 88 R HN 0.464 nan 8.270 nan 0.000 0.433 89 S N 0.069 115.721 115.700 -0.079 0.000 2.356 89 S HA -0.191 4.280 4.470 0.000 0.000 0.223 89 S C 1.928 176.481 174.600 -0.077 0.000 1.032 89 S CA 1.448 59.611 58.200 -0.060 0.000 1.005 89 S CB -0.122 63.047 63.200 -0.052 0.000 0.867 89 S HN 0.508 nan 8.310 nan 0.000 0.449 90 Q N -0.093 119.571 119.800 -0.227 0.000 2.050 90 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 90 Q C 2.263 178.233 176.000 -0.050 0.000 0.980 90 Q CA 1.632 57.181 55.803 -0.423 0.000 0.840 90 Q CB -0.380 27.900 28.738 -0.763 0.000 0.898 90 Q HN 0.506 nan 8.270 nan 0.000 0.424 91 L N 1.280 122.458 121.223 -0.076 0.000 2.046 91 L HA -0.170 4.170 4.340 0.000 0.000 0.208 91 L C 1.815 178.653 176.870 -0.054 0.000 1.077 91 L CA 1.845 56.611 54.840 -0.123 0.000 0.747 91 L CB -0.320 41.462 42.059 -0.461 0.000 0.896 91 L HN 0.142 nan 8.230 nan 0.000 0.432 92 E N -1.222 118.950 120.200 -0.046 0.000 2.110 92 E HA -0.184 4.166 4.350 0.000 0.000 0.193 92 E C 1.903 178.527 176.600 0.041 0.000 0.988 92 E CA 1.668 58.060 56.400 -0.014 0.000 0.804 92 E CB -0.177 29.511 29.700 -0.021 0.000 0.745 92 E HN 0.555 nan 8.360 nan 0.000 0.458 93 T N 0.452 115.065 114.554 0.100 0.000 2.708 93 T HA -0.142 4.209 4.350 0.000 0.000 0.266 93 T C 2.143 176.930 174.700 0.145 0.000 1.037 93 T CA 1.340 63.537 62.100 0.161 0.000 1.146 93 T CB -0.237 68.841 68.868 0.349 0.000 0.865 93 T HN 0.042 nan 8.240 nan 0.000 0.435 94 S N 1.503 117.320 115.700 0.194 0.000 2.359 94 S HA -0.037 4.433 4.470 0.000 0.000 0.224 94 S C 2.077 176.722 174.600 0.075 0.000 1.035 94 S CA 1.038 59.327 58.200 0.148 0.000 1.018 94 S CB -0.624 62.685 63.200 0.181 0.000 0.876 94 S HN 0.357 nan 8.310 nan 0.000 0.448 95 L N 1.138 122.392 121.223 0.051 0.000 2.043 95 L HA -0.210 4.131 4.340 0.000 0.000 0.212 95 L C 2.536 179.422 176.870 0.027 0.000 1.075 95 L CA 1.532 56.389 54.840 0.028 0.000 0.752 95 L CB -0.500 41.562 42.059 0.005 0.000 0.891 95 L HN 0.293 nan 8.230 nan 0.000 0.432 96 K N 0.399 120.817 120.400 0.029 0.000 2.026 96 K HA -0.177 4.143 4.320 0.000 0.000 0.208 96 K C 2.287 178.900 176.600 0.022 0.000 1.048 96 K CA 1.390 57.691 56.287 0.023 0.000 0.929 96 K CB 0.005 32.521 32.500 0.026 0.000 0.713 96 K HN 0.143 nan 8.250 nan 0.000 0.439 97 R N 0.181 120.696 120.500 0.026 0.000 2.092 97 R HA -0.037 4.303 4.340 0.000 0.000 0.231 97 R C 2.191 178.503 176.300 0.020 0.000 1.119 97 R CA 1.254 57.363 56.100 0.015 0.000 0.970 97 R CB -0.234 30.068 30.300 0.004 0.000 0.864 97 R HN 0.218 nan 8.270 nan 0.000 0.440 98 L N 0.847 122.088 121.223 0.029 0.000 2.552 98 L HA -0.029 4.311 4.340 0.000 0.000 0.227 98 L C 0.278 177.165 176.870 0.028 0.000 1.146 98 L CA 0.393 55.253 54.840 0.033 0.000 0.858 98 L CB -0.261 41.825 42.059 0.044 0.000 0.969 98 L HN 0.263 nan 8.230 nan 0.000 0.451 99 Q N -0.380 119.433 119.800 0.023 0.000 2.463 99 Q HA -0.246 4.094 4.340 0.000 0.000 0.299 99 Q C -0.388 175.624 176.000 0.019 0.000 1.353 99 Q CA 0.694 56.508 55.803 0.018 0.000 0.828 99 Q CB -1.894 26.854 28.738 0.017 0.000 1.157 99 Q HN 0.602 nan 8.270 nan 0.000 0.436 100 C N -1.911 117.401 119.300 0.019 0.000 2.880 100 C HA 0.625 5.086 4.460 0.000 0.000 0.320 100 C C -1.789 173.208 174.990 0.011 0.000 1.176 100 C CA -1.383 57.647 59.018 0.020 0.000 1.390 100 C CB 1.915 29.674 27.740 0.031 0.000 1.846 100 C HN 0.244 nan 8.230 nan 0.000 0.478 101 P HA 0.108 nan 4.420 nan 0.000 0.235 101 P C -0.158 177.134 177.300 -0.013 0.000 1.177 101 P CA 0.795 63.890 63.100 -0.009 0.000 0.785 101 P CB 0.102 31.794 31.700 -0.013 0.000 0.885 102 R N -1.475 119.028 120.500 0.005 0.000 2.709 102 R HA 0.515 4.855 4.340 0.000 0.000 0.270 102 R C -1.111 175.221 176.300 0.053 0.000 1.038 102 R CA -1.033 55.078 56.100 0.018 0.000 0.872 102 R CB 0.772 31.073 30.300 0.002 0.000 1.259 102 R HN -0.192 nan 8.270 nan 0.000 0.473 103 V N -0.976 118.992 119.914 0.090 0.000 2.716 103 V HA 0.404 4.524 4.120 0.000 0.000 0.304 103 V C 0.174 176.355 176.094 0.146 0.000 1.053 103 V CA -0.426 61.944 62.300 0.116 0.000 0.984 103 V CB 1.826 33.728 31.823 0.131 0.000 1.021 103 V HN 0.907 nan 8.190 nan 0.000 0.467 104 D N 1.242 121.717 120.400 0.125 0.000 2.234 104 D HA 0.102 4.742 4.640 0.000 0.000 0.205 104 D C 0.068 176.439 176.300 0.118 0.000 0.962 104 D CA 1.230 55.303 54.000 0.122 0.000 0.855 104 D CB 0.660 41.524 40.800 0.106 0.000 0.951 104 D HN 0.396 nan 8.370 nan 0.000 0.500 105 L N 0.021 121.296 121.223 0.086 0.000 2.493 105 L HA 0.405 4.745 4.340 0.000 0.000 0.265 105 L C -2.017 174.823 176.870 -0.050 0.000 0.954 105 L CA -0.894 53.913 54.840 -0.055 0.000 0.844 105 L CB 2.335 44.303 42.059 -0.153 0.000 1.302 105 L HN -0.259 nan 8.230 nan 0.000 0.405 106 F N 4.919 124.594 119.950 -0.458 0.000 2.499 106 F HA 0.612 5.140 4.527 0.000 0.000 0.333 106 F C -1.571 173.888 175.800 -0.569 0.000 1.138 106 F CA -0.678 57.014 58.000 -0.514 0.000 0.945 106 F CB 1.068 39.529 39.000 -0.899 0.000 1.181 106 F HN 0.418 nan 8.300 nan 0.000 0.435 107 Y N 5.290 125.072 120.300 -0.863 0.000 2.387 107 Y HA 0.514 5.064 4.550 0.000 0.000 0.330 107 Y C -0.148 175.196 175.900 -0.927 0.000 1.133 107 Y CA -0.975 56.663 58.100 -0.770 0.000 1.152 107 Y CB 1.446 39.599 38.460 -0.512 0.000 1.215 107 Y HN 0.354 nan 8.280 nan 0.000 0.466 108 L N 3.448 124.405 121.223 -0.443 0.000 2.325 108 L HA 0.142 4.482 4.340 0.000 0.000 0.284 108 L C 1.165 177.997 176.870 -0.064 0.000 1.089 108 L CA 0.076 54.761 54.840 -0.258 0.000 0.836 108 L CB 0.267 42.240 42.059 -0.143 0.000 1.184 108 L HN 0.878 nan 8.230 nan 0.000 0.444 109 H N 3.150 122.050 119.070 -0.284 0.000 2.395 109 H HA 0.167 4.723 4.556 0.000 0.000 0.299 109 H C 0.580 175.771 175.328 -0.229 0.000 1.070 109 H CA 0.731 56.599 56.048 -0.300 0.000 1.356 109 H CB 0.537 30.041 29.762 -0.430 0.000 1.401 109 H HN 0.752 nan 8.280 nan 0.000 0.524 110 A N -0.200 122.518 122.820 -0.169 0.000 2.608 110 A HA 0.412 4.732 4.320 0.000 0.000 0.292 110 A C -2.763 174.523 177.584 -0.497 0.000 1.066 110 A CA -1.465 50.415 52.037 -0.261 0.000 0.676 110 A CB 0.974 19.925 19.000 -0.081 0.000 1.277 110 A HN -0.004 nan 8.150 nan 0.000 0.413 111 P HA 0.205 nan 4.420 nan 0.000 0.266 111 P C -1.040 175.903 177.300 -0.595 0.000 1.195 111 P CA 0.419 62.973 63.100 -0.910 0.000 0.768 111 P CB 0.472 31.487 31.700 -1.141 0.000 0.838 112 D N 1.467 121.602 120.400 -0.443 0.000 2.467 112 D HA 0.060 4.700 4.640 0.000 0.000 0.220 112 D C 0.699 176.832 176.300 -0.278 0.000 1.103 112 D CA -0.242 53.577 54.000 -0.302 0.000 0.886 112 D CB -0.030 40.661 40.800 -0.181 0.000 1.025 112 D HN 0.349 nan 8.370 nan 0.000 0.514 113 H N 1.484 120.537 119.070 -0.029 0.000 2.559 113 H HA 0.033 4.589 4.556 0.000 0.000 0.273 113 H C 1.041 176.378 175.328 0.016 0.000 1.000 113 H CA 0.385 56.434 56.048 0.002 0.000 1.195 113 H CB 0.445 30.216 29.762 0.015 0.000 1.368 113 H HN 0.251 nan 8.280 nan 0.000 0.592 114 S N -0.151 115.590 115.700 0.067 0.000 2.535 114 S HA 0.038 4.508 4.470 0.000 0.000 0.214 114 S C 0.716 175.331 174.600 0.025 0.000 0.980 114 S CA 0.106 58.336 58.200 0.050 0.000 0.907 114 S CB 0.519 63.740 63.200 0.034 0.000 0.790 114 S HN 0.198 nan 8.310 nan 0.000 0.510 115 T N 4.222 118.779 114.554 0.004 0.000 2.786 115 T HA 0.387 4.737 4.350 0.000 0.000 0.283 115 T C -2.862 171.844 174.700 0.012 0.000 0.992 115 T CA -1.532 60.566 62.100 -0.003 0.000 0.954 115 T CB 1.540 70.388 68.868 -0.032 0.000 0.934 115 T HN -0.097 nan 8.240 nan 0.000 0.440 116 P HA 0.044 nan 4.420 nan 0.000 0.262 116 P C 1.069 178.387 177.300 0.030 0.000 1.182 116 P CA -0.077 63.050 63.100 0.045 0.000 0.761 116 P CB 0.597 32.329 31.700 0.053 0.000 0.795 117 V N 3.206 123.147 119.914 0.045 0.000 2.490 117 V HA -0.255 3.865 4.120 0.000 0.000 0.250 117 V C 1.631 177.730 176.094 0.009 0.000 1.061 117 V CA 2.029 64.345 62.300 0.026 0.000 1.064 117 V CB -0.839 31.017 31.823 0.056 0.000 0.670 117 V HN 0.543 nan 8.190 nan 0.000 0.461 118 E N 0.016 120.257 120.200 0.069 0.000 2.153 118 E HA -0.229 4.121 4.350 0.000 0.000 0.194 118 E C 1.977 178.529 176.600 -0.080 0.000 0.988 118 E CA 1.457 57.923 56.400 0.111 0.000 0.811 118 E CB -0.318 29.554 29.700 0.287 0.000 0.746 118 E HN 0.701 nan 8.360 nan 0.000 0.466 119 E N 0.272 120.446 120.200 -0.044 0.000 2.051 119 E HA -0.142 4.208 4.350 0.000 0.000 0.192 119 E C 1.994 178.504 176.600 -0.150 0.000 0.991 119 E CA 1.675 58.028 56.400 -0.079 0.000 0.799 119 E CB -0.205 29.476 29.700 -0.033 0.000 0.748 119 E HN 0.222 nan 8.360 nan 0.000 0.449 120 T N 1.649 116.126 114.554 -0.128 0.000 2.708 120 T HA -0.125 4.225 4.350 0.000 0.000 0.266 120 T C 1.983 176.557 174.700 -0.210 0.000 1.037 120 T CA 0.908 62.928 62.100 -0.133 0.000 1.146 120 T CB -0.215 68.596 68.868 -0.095 0.000 0.865 120 T HN 0.070 nan 8.240 nan 0.000 0.435 121 L N 0.415 121.455 121.223 -0.305 0.000 2.093 121 L HA -0.071 4.269 4.340 0.000 0.000 0.208 121 L C 2.995 179.345 176.870 -0.865 0.000 1.085 121 L CA 0.693 55.266 54.840 -0.445 0.000 0.755 121 L CB -0.700 41.148 42.059 -0.351 0.000 0.904 121 L HN 0.420 nan 8.230 nan 0.000 0.435 122 C N 0.276 118.876 119.300 -1.167 0.000 2.413 122 C HA -0.183 4.277 4.460 0.000 0.000 0.276 122 C C 3.120 177.855 174.990 -0.425 0.000 1.248 122 C CA 0.971 59.347 59.018 -1.070 0.000 1.742 122 C CB -0.684 26.709 27.740 -0.579 0.000 2.017 122 C HN 0.571 nan 8.230 nan 0.000 0.481 123 A N -0.918 121.744 122.820 -0.264 0.000 1.898 123 A HA -0.146 4.174 4.320 0.000 0.000 0.216 123 A C 2.271 179.833 177.584 -0.038 0.000 1.181 123 A CA 2.036 54.005 52.037 -0.114 0.000 0.620 123 A CB -1.315 17.639 19.000 -0.077 0.000 0.819 123 A HN 0.743 nan 8.150 nan 0.000 0.442 124 C N -1.584 117.712 119.300 -0.008 0.000 2.413 124 C HA -0.125 4.336 4.460 0.000 0.000 0.276 124 C C 2.620 177.749 174.990 0.231 0.000 1.248 124 C CA 1.377 60.524 59.018 0.214 0.000 1.742 124 C CB -1.527 26.319 27.740 0.177 0.000 2.017 124 C HN 0.821 nan 8.230 nan 0.000 0.481 125 H N 0.892 119.932 119.070 -0.049 0.000 2.319 125 H HA -0.177 4.379 4.556 0.000 0.000 0.299 125 H C 2.221 177.545 175.328 -0.006 0.000 1.092 125 H CA 2.474 58.516 56.048 -0.010 0.000 1.302 125 H CB -0.462 29.248 29.762 -0.087 0.000 1.373 125 H HN 0.489 nan 8.280 nan 0.000 0.497 126 Q N 0.380 120.109 119.800 -0.118 0.000 2.077 126 Q HA -0.132 4.208 4.340 0.000 0.000 0.206 126 Q C 2.332 178.219 176.000 -0.188 0.000 0.989 126 Q CA 2.243 57.957 55.803 -0.149 0.000 0.853 126 Q CB -0.562 28.134 28.738 -0.071 0.000 0.907 126 Q HN 0.635 nan 8.270 nan 0.000 0.418 127 L N -0.213 120.937 121.223 -0.122 0.000 2.083 127 L HA -0.218 4.122 4.340 0.000 0.000 0.209 127 L C 2.776 179.426 176.870 -0.367 0.000 1.083 127 L CA 1.626 56.378 54.840 -0.147 0.000 0.752 127 L CB -0.837 41.226 42.059 0.008 0.000 0.899 127 L HN 0.514 nan 8.230 nan 0.000 0.433 128 H N 0.034 118.684 119.070 -0.699 0.000 2.321 128 H HA -0.153 4.403 4.556 0.000 0.000 0.300 128 H C 2.111 177.103 175.328 -0.560 0.000 1.087 128 H CA 1.376 56.829 56.048 -0.992 0.000 1.319 128 H CB 0.344 29.531 29.762 -0.958 0.000 1.379 128 H HN 0.326 nan 8.280 nan 0.000 0.501 129 Q N 0.755 120.201 119.800 -0.590 0.000 2.226 129 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 129 Q C 1.803 177.583 176.000 -0.368 0.000 0.975 129 Q CA 1.073 56.584 55.803 -0.486 0.000 0.866 129 Q CB -0.208 28.308 28.738 -0.370 0.000 0.915 129 Q HN 0.726 nan 8.270 nan 0.000 0.440 130 E N -0.612 119.395 120.200 -0.321 0.000 2.511 130 E HA 0.081 4.432 4.350 0.000 0.000 0.196 130 E C 0.734 177.188 176.600 -0.244 0.000 1.066 130 E CA 0.397 56.656 56.400 -0.234 0.000 0.871 130 E CB 0.116 29.707 29.700 -0.181 0.000 0.863 130 E HN 0.476 nan 8.360 nan 0.000 0.520 131 G N 2.030 110.623 108.800 -0.344 0.000 2.141 131 G HA2 -0.321 3.639 3.960 0.000 0.000 0.242 131 G HA3 -0.321 3.639 3.960 0.000 0.000 0.242 131 G C 0.800 175.569 174.900 -0.219 0.000 0.982 131 G CA 0.484 45.409 45.100 -0.292 0.000 0.662 131 G HN 0.250 nan 8.290 nan 0.000 0.527 132 K N -0.878 119.380 120.400 -0.237 0.000 2.365 132 K HA 0.338 4.659 4.320 0.000 0.000 0.197 132 K C 0.698 177.297 176.600 -0.001 0.000 1.042 132 K CA 1.079 57.293 56.287 -0.123 0.000 0.987 132 K CB 0.192 32.618 32.500 -0.123 0.000 0.779 132 K HN 0.791 nan 8.250 nan 0.000 0.484 133 F N -3.956 115.952 119.950 -0.070 0.000 2.631 133 F HA 0.306 4.833 4.527 0.000 0.000 0.308 133 F C 0.436 176.312 175.800 0.127 0.000 1.097 133 F CA -1.301 56.703 58.000 0.007 0.000 0.952 133 F CB 0.847 39.845 39.000 -0.003 0.000 1.307 133 F HN -0.416 nan 8.300 nan 0.000 0.450 134 V N 0.282 120.405 119.914 0.348 0.000 2.300 134 V HA 0.091 4.211 4.120 0.000 0.000 0.241 134 V C 0.440 176.727 176.094 0.322 0.000 1.034 134 V CA 1.068 63.526 62.300 0.262 0.000 1.021 134 V CB -0.402 31.516 31.823 0.159 0.000 0.662 134 V HN 0.792 nan 8.190 nan 0.000 0.458 135 E N -0.136 120.257 120.200 0.323 0.000 2.227 135 E HA 0.502 4.852 4.350 0.000 0.000 0.268 135 E C -1.410 175.239 176.600 0.082 0.000 0.907 135 E CA -0.831 55.669 56.400 0.168 0.000 0.786 135 E CB 2.541 32.246 29.700 0.009 0.000 1.191 135 E HN 0.106 nan 8.360 nan 0.000 0.411 136 L N 1.567 122.784 121.223 -0.010 0.000 2.334 136 L HA 0.599 4.939 4.340 0.000 0.000 0.277 136 L C -0.093 176.541 176.870 -0.395 0.000 1.075 136 L CA 0.255 54.922 54.840 -0.288 0.000 0.804 136 L CB 1.271 43.257 42.059 -0.121 0.000 1.174 136 L HN 0.595 nan 8.230 nan 0.000 0.438 137 G N 4.650 113.086 108.800 -0.606 0.000 2.569 137 G HA2 0.683 4.643 3.960 0.000 0.000 0.300 137 G HA3 0.683 4.643 3.960 0.000 0.000 0.300 137 G C -1.686 173.006 174.900 -0.348 0.000 1.269 137 G CA -0.719 44.002 45.100 -0.632 0.000 0.959 137 G HN 0.630 nan 8.290 nan 0.000 0.478 138 L N 0.144 121.256 121.223 -0.186 0.000 2.341 138 L HA 0.811 5.152 4.340 0.000 0.000 0.267 138 L C 0.010 176.717 176.870 -0.271 0.000 1.009 138 L CA -0.977 53.737 54.840 -0.209 0.000 0.819 138 L CB 2.414 44.274 42.059 -0.331 0.000 1.323 138 L HN 0.575 nan 8.230 nan 0.000 0.425 139 S N 0.887 116.487 115.700 -0.166 0.000 2.546 139 S HA 0.451 4.922 4.470 0.000 0.000 0.272 139 S C -0.353 174.270 174.600 0.039 0.000 1.140 139 S CA -0.471 57.538 58.200 -0.320 0.000 0.920 139 S CB 0.991 64.026 63.200 -0.275 0.000 1.083 139 S HN 0.768 nan 8.310 nan 0.000 0.476 140 N N 0.868 119.662 118.700 0.156 0.000 2.850 140 N HA -0.152 4.588 4.740 0.000 0.000 0.249 140 N C -1.317 174.323 175.510 0.217 0.000 1.060 140 N CA 1.076 54.312 53.050 0.310 0.000 0.825 140 N CB -1.771 36.830 38.487 0.189 0.000 1.132 140 N HN 0.624 nan 8.380 nan 0.000 0.564 141 Y N 0.665 121.153 120.300 0.313 0.000 2.320 141 Y HA 0.591 5.142 4.550 0.000 0.000 0.324 141 Y C 1.144 177.224 175.900 0.300 0.000 1.190 141 Y CA -0.350 57.878 58.100 0.213 0.000 1.215 141 Y CB 0.857 39.388 38.460 0.119 0.000 1.221 141 Y HN 0.144 nan 8.280 nan 0.000 0.486 142 A N 1.059 123.905 122.820 0.043 0.000 2.386 142 A HA 0.250 4.570 4.320 0.000 0.000 0.248 142 A C 1.401 178.949 177.584 -0.061 0.000 1.082 142 A CA 0.155 52.058 52.037 -0.223 0.000 0.789 142 A CB -0.072 18.370 19.000 -0.930 0.000 1.025 142 A HN 0.984 nan 8.150 nan 0.000 0.490 143 S N 1.683 117.483 115.700 0.166 0.000 2.380 143 S HA -0.227 4.243 4.470 0.000 0.000 0.229 143 S C 1.670 176.344 174.600 0.124 0.000 1.043 143 S CA 1.880 60.171 58.200 0.152 0.000 1.038 143 S CB -0.792 62.528 63.200 0.201 0.000 0.872 143 S HN 1.044 nan 8.310 nan 0.000 0.456 144 W N 1.789 123.128 121.300 0.066 0.000 2.467 144 W HA 0.135 4.795 4.660 0.000 0.000 0.275 144 W C 1.402 177.954 176.519 0.055 0.000 1.239 144 W CA 0.825 58.197 57.345 0.046 0.000 1.266 144 W CB -0.752 28.711 29.460 0.004 0.000 1.112 144 W HN 0.400 nan 8.180 nan 0.000 0.576 145 E N 1.175 121.074 120.200 -0.501 0.000 2.112 145 E HA -0.119 4.231 4.350 0.000 0.000 0.190 145 E C 2.439 178.965 176.600 -0.122 0.000 0.979 145 E CA 1.257 57.439 56.400 -0.363 0.000 0.814 145 E CB -0.179 29.241 29.700 -0.467 0.000 0.762 145 E HN 0.040 nan 8.360 nan 0.000 0.460 146 V N 1.692 121.561 119.914 -0.074 0.000 2.287 146 V HA -0.303 3.817 4.120 0.000 0.000 0.248 146 V C 2.394 178.340 176.094 -0.246 0.000 1.053 146 V CA 1.960 64.199 62.300 -0.102 0.000 1.027 146 V CB -0.788 31.050 31.823 0.025 0.000 0.646 146 V HN 0.314 nan 8.190 nan 0.000 0.447 147 A N -0.464 122.261 122.820 -0.157 0.000 1.902 147 A HA -0.292 4.028 4.320 0.000 0.000 0.217 147 A C 2.310 179.776 177.584 -0.197 0.000 1.181 147 A CA 2.083 53.962 52.037 -0.264 0.000 0.623 147 A CB -0.550 18.570 19.000 0.200 0.000 0.818 147 A HN 0.637 nan 8.150 nan 0.000 0.443 148 E N -0.258 119.927 120.200 -0.025 0.000 2.051 148 E HA -0.186 4.164 4.350 0.000 0.000 0.192 148 E C 1.905 178.478 176.600 -0.044 0.000 0.991 148 E CA 1.372 57.786 56.400 0.023 0.000 0.799 148 E CB -0.223 29.542 29.700 0.109 0.000 0.748 148 E HN 0.670 nan 8.360 nan 0.000 0.449 149 I N 0.511 121.019 120.570 -0.104 0.000 2.179 149 I HA -0.349 3.821 4.170 0.000 0.000 0.242 149 I C 2.620 178.662 176.117 -0.125 0.000 1.088 149 I CA 0.874 62.112 61.300 -0.103 0.000 1.357 149 I CB -0.264 37.624 38.000 -0.185 0.000 1.051 149 I HN 0.346 nan 8.210 nan 0.000 0.409 150 C N 0.220 119.343 119.300 -0.296 0.000 2.413 150 C HA -0.164 4.296 4.460 0.000 0.000 0.276 150 C C 3.002 177.899 174.990 -0.155 0.000 1.248 150 C CA 1.551 60.376 59.018 -0.321 0.000 1.742 150 C CB -1.251 26.009 27.740 -0.800 0.000 2.017 150 C HN 0.525 nan 8.230 nan 0.000 0.481 151 T N 1.445 115.914 114.554 -0.141 0.000 2.777 151 T HA -0.090 4.261 4.350 0.000 0.000 0.266 151 T C 1.736 176.428 174.700 -0.012 0.000 1.040 151 T CA 1.157 63.264 62.100 0.012 0.000 1.141 151 T CB -0.293 68.617 68.868 0.069 0.000 0.868 151 T HN 0.455 nan 8.240 nan 0.000 0.444 152 L N 0.467 121.682 121.223 -0.013 0.000 2.046 152 L HA -0.125 4.215 4.340 0.000 0.000 0.208 152 L C 2.920 179.736 176.870 -0.090 0.000 1.077 152 L CA 1.004 55.832 54.840 -0.020 0.000 0.747 152 L CB -0.667 41.453 42.059 0.102 0.000 0.896 152 L HN 0.378 nan 8.230 nan 0.000 0.432 153 C N -0.424 118.905 119.300 0.048 0.000 2.413 153 C HA -0.207 4.253 4.460 0.000 0.000 0.276 153 C C 2.869 177.796 174.990 -0.106 0.000 1.236 153 C CA 0.897 59.963 59.018 0.080 0.000 1.735 153 C CB -0.715 27.107 27.740 0.137 0.000 2.031 153 C HN 0.441 nan 8.230 nan 0.000 0.474 154 K N 1.038 121.399 120.400 -0.066 0.000 2.032 154 K HA -0.161 4.159 4.320 0.000 0.000 0.209 154 K C 2.100 178.619 176.600 -0.136 0.000 1.048 154 K CA 1.956 58.205 56.287 -0.065 0.000 0.927 154 K CB -0.136 32.367 32.500 0.005 0.000 0.712 154 K HN 0.481 nan 8.250 nan 0.000 0.441 155 S N 1.074 116.673 115.700 -0.168 0.000 2.402 155 S HA -0.043 4.427 4.470 0.000 0.000 0.229 155 S C 1.215 175.610 174.600 -0.340 0.000 1.021 155 S CA 0.999 59.076 58.200 -0.205 0.000 0.974 155 S CB -0.146 62.941 63.200 -0.189 0.000 0.800 155 S HN 0.371 nan 8.310 nan 0.000 0.484 156 N N 0.635 118.982 118.700 -0.589 0.000 2.270 156 N HA 0.157 4.897 4.740 0.000 0.000 0.198 156 N C 0.963 175.944 175.510 -0.882 0.000 1.117 156 N CA 0.606 53.081 53.050 -0.958 0.000 0.845 156 N CB 0.615 37.896 38.487 -2.010 0.000 0.980 156 N HN 0.502 nan 8.380 nan 0.000 0.486 157 G N 0.961 109.452 108.800 -0.514 0.000 2.249 157 G HA2 -0.222 3.738 3.960 0.000 0.000 0.273 157 G HA3 -0.222 3.738 3.960 0.000 0.000 0.273 157 G C -0.449 174.231 174.900 -0.367 0.000 1.036 157 G CA -0.096 44.807 45.100 -0.328 0.000 0.824 157 G HN 0.244 nan 8.290 nan 0.000 0.504 158 W N -0.627 120.459 121.300 -0.357 0.000 2.449 158 W HA 0.659 5.319 4.660 0.000 0.000 0.331 158 W C 0.943 177.376 176.519 -0.145 0.000 1.119 158 W CA -2.632 54.432 57.345 -0.468 0.000 1.240 158 W CB 0.371 29.705 29.460 -0.211 0.000 1.251 158 W HN 0.215 nan 8.180 nan 0.000 0.576 159 I N 3.691 124.458 120.570 0.328 0.000 2.826 159 I HA -0.131 4.039 4.170 0.000 0.000 0.295 159 I C 0.267 176.452 176.117 0.112 0.000 1.213 159 I CA 0.148 61.546 61.300 0.164 0.000 1.436 159 I CB 0.317 38.307 38.000 -0.016 0.000 1.348 159 I HN 0.058 nan 8.210 nan 0.000 0.570 160 L N 9.345 130.598 121.223 0.050 0.000 2.417 160 L HA 0.376 4.716 4.340 0.000 0.000 0.268 160 L C -1.997 174.863 176.870 -0.015 0.000 1.158 160 L CA -1.614 53.239 54.840 0.021 0.000 0.819 160 L CB 0.413 42.483 42.059 0.018 0.000 1.112 160 L HN 0.502 nan 8.230 nan 0.000 0.458 161 P HA 0.098 nan 4.420 nan 0.000 0.276 161 P C 0.083 177.345 177.300 -0.064 0.000 1.230 161 P CA -0.125 62.915 63.100 -0.101 0.000 0.776 161 P CB 0.809 32.420 31.700 -0.149 0.000 0.888 162 T N -1.321 113.179 114.554 -0.089 0.000 3.004 162 T HA 0.270 4.621 4.350 0.000 0.000 0.266 162 T C 0.381 175.029 174.700 -0.086 0.000 0.986 162 T CA -0.099 61.968 62.100 -0.055 0.000 0.902 162 T CB 0.043 68.884 68.868 -0.044 0.000 1.118 162 T HN 0.176 nan 8.240 nan 0.000 0.522 163 V N 1.461 121.273 119.914 -0.170 0.000 2.709 163 V HA 0.611 4.731 4.120 0.000 0.000 0.308 163 V C -1.726 174.308 176.094 -0.100 0.000 1.062 163 V CA -1.297 60.860 62.300 -0.238 0.000 0.901 163 V CB 2.174 33.680 31.823 -0.528 0.000 1.003 163 V HN 0.407 nan 8.190 nan 0.000 0.425 164 Y N 3.119 123.366 120.300 -0.089 0.000 2.376 164 Y HA 0.575 5.125 4.550 0.000 0.000 0.340 164 Y C -0.190 175.653 175.900 -0.094 0.000 0.965 164 Y CA -0.514 57.601 58.100 0.026 0.000 1.078 164 Y CB 1.928 40.467 38.460 0.132 0.000 1.193 164 Y HN 0.678 nan 8.280 nan 0.000 0.452 165 Q N 4.472 124.138 119.800 -0.224 0.000 2.348 165 Q HA 0.652 4.992 4.340 0.000 0.000 0.265 165 Q C -1.050 174.891 176.000 -0.098 0.000 0.998 165 Q CA -0.673 55.005 55.803 -0.207 0.000 0.831 165 Q CB 1.135 29.697 28.738 -0.292 0.000 1.251 165 Q HN 1.008 nan 8.270 nan 0.000 0.456 166 G N 2.955 111.608 108.800 -0.245 0.000 2.574 166 G HA2 0.406 4.366 3.960 0.000 0.000 0.299 166 G HA3 0.406 4.366 3.960 0.000 0.000 0.299 166 G C -1.166 173.395 174.900 -0.564 0.000 1.298 166 G CA -0.845 44.244 45.100 -0.019 0.000 0.952 166 G HN 0.651 nan 8.290 nan 0.000 0.477 167 M N 1.897 121.065 119.600 -0.720 0.000 2.251 167 M HA 0.416 4.897 4.480 0.000 0.000 0.346 167 M C -1.708 174.640 176.300 0.080 0.000 1.499 167 M CA -0.157 54.765 55.300 -0.630 0.000 1.128 167 M CB 0.186 32.641 32.600 -0.243 0.000 1.809 167 M HN 0.527 nan 8.290 nan 0.000 0.464 168 Y N 5.683 125.979 120.300 -0.007 0.000 2.390 168 Y HA 0.427 4.977 4.550 0.000 0.000 0.324 168 Y C -1.564 174.382 175.900 0.078 0.000 1.151 168 Y CA -1.349 56.802 58.100 0.086 0.000 1.053 168 Y CB 1.118 39.716 38.460 0.230 0.000 1.277 168 Y HN 0.902 nan 8.280 nan 0.000 0.432 169 N N 1.925 120.568 118.700 -0.095 0.000 3.179 169 N HA 0.578 5.318 4.740 0.000 0.000 0.250 169 N C -0.130 175.027 175.510 -0.589 0.000 1.507 169 N CA -0.367 52.516 53.050 -0.279 0.000 0.883 169 N CB 0.568 38.977 38.487 -0.131 0.000 1.435 169 N HN 0.447 nan 8.380 nan 0.000 0.532 170 A N -0.826 121.482 122.820 -0.854 0.000 2.024 170 A HA -0.096 4.225 4.320 0.000 0.000 0.220 170 A C 1.440 178.564 177.584 -0.767 0.000 1.164 170 A CA 2.387 53.461 52.037 -1.606 0.000 0.643 170 A CB -1.317 16.742 19.000 -1.568 0.000 0.806 170 A HN 0.897 nan 8.150 nan 0.000 0.451 171 T N -4.447 109.942 114.554 -0.276 0.000 3.085 171 T HA 0.290 4.640 4.350 0.000 0.000 0.264 171 T C 0.120 174.938 174.700 0.197 0.000 1.019 171 T CA 0.460 62.595 62.100 0.058 0.000 0.910 171 T CB 0.118 69.056 68.868 0.116 0.000 1.059 171 T HN 0.142 nan 8.240 nan 0.000 0.542 172 T N 2.054 116.604 114.554 -0.008 0.000 3.038 172 T HA 0.473 4.823 4.350 0.000 0.000 0.344 172 T C 0.097 174.740 174.700 -0.096 0.000 1.054 172 T CA -0.737 61.429 62.100 0.110 0.000 1.092 172 T CB 1.279 70.327 68.868 0.300 0.000 1.031 172 T HN 0.159 nan 8.240 nan 0.000 0.482 173 R N 0.946 121.099 120.500 -0.578 0.000 2.616 173 R HA 0.209 4.549 4.340 0.000 0.000 0.427 173 R C 1.794 177.920 176.300 -0.291 0.000 1.030 173 R CA -0.231 55.523 56.100 -0.576 0.000 1.133 173 R CB 0.464 29.969 30.300 -1.324 0.000 1.444 173 R HN 0.496 nan 8.270 nan 0.000 0.578 174 Q N 1.278 121.095 119.800 0.027 0.000 2.170 174 Q HA -0.120 4.220 4.340 0.000 0.000 0.203 174 Q C 1.840 177.877 176.000 0.063 0.000 0.976 174 Q CA 1.938 57.877 55.803 0.227 0.000 0.858 174 Q CB 0.228 29.203 28.738 0.394 0.000 0.907 174 Q HN 0.336 nan 8.270 nan 0.000 0.433 175 V N -2.004 117.776 119.914 -0.222 0.000 2.867 175 V HA -0.196 3.924 4.120 0.000 0.000 0.260 175 V C 1.481 177.243 176.094 -0.553 0.000 1.099 175 V CA 1.836 63.747 62.300 -0.648 0.000 1.122 175 V CB -0.619 30.718 31.823 -0.810 0.000 0.708 175 V HN 0.273 nan 8.190 nan 0.000 0.490 176 E N 1.424 121.376 120.200 -0.413 0.000 2.072 176 E HA -0.058 4.292 4.350 0.000 0.000 0.191 176 E C 2.434 178.933 176.600 -0.170 0.000 0.985 176 E CA 1.311 57.516 56.400 -0.325 0.000 0.801 176 E CB -0.359 29.208 29.700 -0.222 0.000 0.750 176 E HN 0.721 nan 8.360 nan 0.000 0.452 177 A N 1.275 124.060 122.820 -0.060 0.000 1.873 177 A HA -0.208 4.112 4.320 0.000 0.000 0.215 177 A C 1.849 179.432 177.584 -0.002 0.000 1.186 177 A CA 1.585 53.627 52.037 0.009 0.000 0.616 177 A CB -0.109 18.943 19.000 0.087 0.000 0.823 177 A HN 0.144 nan 8.150 nan 0.000 0.442 178 E N -2.004 118.200 120.200 0.007 0.000 2.406 178 E HA 0.103 4.453 4.350 0.000 0.000 0.204 178 E C 1.818 178.405 176.600 -0.020 0.000 0.820 178 E CA 0.178 56.598 56.400 0.033 0.000 1.136 178 E CB -0.157 29.619 29.700 0.127 0.000 1.129 178 E HN 0.347 nan 8.360 nan 0.000 0.530 179 L N 1.553 122.704 121.223 -0.121 0.000 1.994 179 L HA -0.141 4.199 4.340 0.000 0.000 0.208 179 L C 2.053 178.762 176.870 -0.268 0.000 1.071 179 L CA 1.474 56.163 54.840 -0.252 0.000 0.745 179 L CB -0.402 41.264 42.059 -0.655 0.000 0.892 179 L HN 0.060 nan 8.230 nan 0.000 0.431 180 L N -0.015 120.989 121.223 -0.366 0.000 2.012 180 L HA -0.134 4.207 4.340 0.000 0.000 0.210 180 L C -0.189 176.587 176.870 -0.158 0.000 1.073 180 L CA 2.231 56.871 54.840 -0.334 0.000 0.748 180 L CB -2.476 39.317 42.059 -0.443 0.000 0.891 180 L HN 0.210 nan 8.230 nan 0.000 0.431 181 P HA -0.184 nan 4.420 nan 0.000 0.216 181 P C 2.149 179.456 177.300 0.012 0.000 1.150 181 P CA 1.454 64.526 63.100 -0.047 0.000 0.843 181 P CB -0.172 31.502 31.700 -0.043 0.000 0.787 182 C N -0.887 118.438 119.300 0.043 0.000 2.432 182 C HA -0.123 4.337 4.460 0.000 0.000 0.277 182 C C 2.597 177.745 174.990 0.262 0.000 1.249 182 C CA 0.753 59.879 59.018 0.179 0.000 1.725 182 C CB -1.828 26.023 27.740 0.185 0.000 2.028 182 C HN 0.084 nan 8.230 nan 0.000 0.477 183 L N 0.206 121.506 121.223 0.128 0.000 2.083 183 L HA -0.108 4.232 4.340 0.000 0.000 0.209 183 L C 2.908 179.848 176.870 0.117 0.000 1.083 183 L CA 1.457 56.380 54.840 0.138 0.000 0.752 183 L CB -0.791 41.303 42.059 0.059 0.000 0.899 183 L HN 0.240 nan 8.230 nan 0.000 0.433 184 R N -0.622 119.912 120.500 0.055 0.000 2.075 184 R HA -0.154 4.186 4.340 0.000 0.000 0.232 184 R C 2.248 178.560 176.300 0.020 0.000 1.126 184 R CA 1.232 57.348 56.100 0.027 0.000 0.963 184 R CB -0.956 29.343 30.300 -0.002 0.000 0.858 184 R HN 0.387 nan 8.270 nan 0.000 0.435 185 H N -0.898 118.109 119.070 -0.105 0.000 2.353 185 H HA -0.074 4.482 4.556 0.000 0.000 0.300 185 H C 0.922 176.043 175.328 -0.344 0.000 1.090 185 H CA 1.815 57.702 56.048 -0.268 0.000 1.327 185 H CB -0.121 29.378 29.762 -0.439 0.000 1.383 185 H HN 0.164 nan 8.280 nan 0.000 0.508 186 F N -0.577 119.357 119.950 -0.027 0.000 2.765 186 F HA 0.262 4.789 4.527 0.000 0.000 0.302 186 F C 1.747 177.508 175.800 -0.065 0.000 1.111 186 F CA 0.676 58.620 58.000 -0.092 0.000 1.359 186 F CB 0.472 39.482 39.000 0.017 0.000 1.097 186 F HN 0.410 nan 8.300 nan 0.000 0.577 187 G N 1.046 109.900 108.800 0.090 0.000 2.165 187 G HA2 -0.243 3.717 3.960 0.000 0.000 0.226 187 G HA3 -0.243 3.717 3.960 0.000 0.000 0.226 187 G C -0.456 174.488 174.900 0.074 0.000 1.035 187 G CA -0.511 44.621 45.100 0.053 0.000 0.744 187 G HN 0.177 nan 8.290 nan 0.000 0.501 188 L N 0.707 121.992 121.223 0.102 0.000 2.317 188 L HA 0.686 5.026 4.340 0.000 0.000 0.281 188 L C 1.146 178.079 176.870 0.106 0.000 1.024 188 L CA -0.997 53.899 54.840 0.094 0.000 0.810 188 L CB 1.340 43.478 42.059 0.133 0.000 1.240 188 L HN 0.450 nan 8.230 nan 0.000 0.427 189 R N 2.132 122.683 120.500 0.084 0.000 2.500 189 R HA 0.516 4.856 4.340 0.000 0.000 0.275 189 R C -1.182 175.243 176.300 0.209 0.000 1.051 189 R CA -0.480 55.707 56.100 0.145 0.000 1.088 189 R CB 0.990 31.380 30.300 0.150 0.000 1.063 189 R HN 0.432 nan 8.270 nan 0.000 0.511 190 F N 2.374 122.409 119.950 0.142 0.000 2.467 190 F HA 0.403 4.930 4.527 0.000 0.000 0.336 190 F C -1.479 174.564 175.800 0.406 0.000 1.123 190 F CA -0.999 57.118 58.000 0.196 0.000 0.964 190 F CB 1.210 40.267 39.000 0.095 0.000 1.136 190 F HN 0.387 nan 8.300 nan 0.000 0.447 191 Y N 4.615 124.707 120.300 -0.346 0.000 2.331 191 Y HA 0.620 5.170 4.550 0.000 0.000 0.338 191 Y C 0.120 175.713 175.900 -0.511 0.000 0.992 191 Y CA -2.001 55.953 58.100 -0.244 0.000 1.121 191 Y CB 1.342 39.764 38.460 -0.064 0.000 1.184 191 Y HN 0.714 nan 8.280 nan 0.000 0.469 192 A N 5.367 128.167 122.820 -0.033 0.000 2.269 192 A HA 0.533 4.853 4.320 0.000 0.000 0.302 192 A C -0.869 176.769 177.584 0.091 0.000 1.266 192 A CA -0.495 51.573 52.037 0.052 0.000 0.894 192 A CB -0.526 18.656 19.000 0.304 0.000 1.147 192 A HN 0.638 nan 8.150 nan 0.000 0.537 193 Y N 1.075 121.412 120.300 0.062 0.000 2.458 193 Y HA 0.492 5.042 4.550 0.000 0.000 0.322 193 Y C 0.372 176.364 175.900 0.153 0.000 1.259 193 Y CA -1.614 56.529 58.100 0.072 0.000 1.302 193 Y CB 0.262 38.742 38.460 0.033 0.000 1.314 193 Y HN 0.839 nan 8.280 nan 0.000 0.509 194 N N 0.585 119.582 118.700 0.495 0.000 2.727 194 N HA -0.159 4.582 4.740 0.000 0.000 0.249 194 N C -2.256 173.361 175.510 0.178 0.000 1.048 194 N CA 0.423 53.707 53.050 0.390 0.000 0.714 194 N CB -0.589 38.269 38.487 0.619 0.000 0.959 194 N HN 0.654 nan 8.380 nan 0.000 0.544 195 P HA -0.105 nan 4.420 nan 0.000 0.230 195 P C 0.601 177.907 177.300 0.009 0.000 1.158 195 P CA 0.998 64.124 63.100 0.043 0.000 0.769 195 P CB 0.256 31.979 31.700 0.038 0.000 0.807 196 L N -1.259 119.977 121.223 0.022 0.000 3.066 196 L HA 0.464 4.804 4.340 0.000 0.000 0.265 196 L C 0.671 177.486 176.870 -0.091 0.000 1.232 196 L CA -0.369 54.465 54.840 -0.010 0.000 1.031 196 L CB -0.284 41.798 42.059 0.039 0.000 1.379 196 L HN -0.171 nan 8.230 nan 0.000 0.563 197 A N 0.317 123.011 122.820 -0.210 0.000 2.687 197 A HA -0.115 4.205 4.320 0.000 0.000 0.299 197 A C 1.484 178.983 177.584 -0.143 0.000 1.497 197 A CA 0.815 52.409 52.037 -0.738 0.000 0.751 197 A CB -1.899 16.439 19.000 -1.104 0.000 1.048 197 A HN 1.101 nan 8.150 nan 0.000 0.464 198 G N -2.073 106.854 108.800 0.211 0.000 2.166 198 G HA2 0.209 4.169 3.960 0.000 0.000 0.260 198 G HA3 0.209 4.169 3.960 0.000 0.000 0.260 198 G C 1.183 176.250 174.900 0.278 0.000 0.986 198 G CA 1.065 46.293 45.100 0.214 0.000 0.683 198 G HN 3.027 nan 8.290 nan 0.000 0.527 199 G N -1.830 107.143 108.800 0.289 0.000 2.201 199 G HA2 -0.109 3.851 3.960 0.000 0.000 0.212 199 G HA3 -0.109 3.851 3.960 0.000 0.000 0.212 199 G C 1.106 176.222 174.900 0.361 0.000 0.994 199 G CA 0.706 46.012 45.100 0.344 0.000 0.644 199 G HN 1.290 nan 8.290 nan 0.000 0.508 200 L N 0.791 122.158 121.223 0.240 0.000 2.042 200 L HA 0.201 4.542 4.340 0.000 0.000 0.210 200 L C 2.514 179.289 176.870 -0.159 0.000 1.076 200 L CA 2.152 56.922 54.840 -0.116 0.000 0.749 200 L CB -0.219 41.489 42.059 -0.585 0.000 0.893 200 L HN 0.408 nan 8.230 nan 0.000 0.432 201 L N -0.778 120.360 121.223 -0.142 0.000 2.675 201 L HA -0.054 4.286 4.340 0.000 0.000 0.239 201 L C 1.893 178.760 176.870 -0.005 0.000 1.151 201 L CA 0.771 55.557 54.840 -0.090 0.000 0.905 201 L CB -0.881 41.143 42.059 -0.060 0.000 1.057 201 L HN 0.454 nan 8.230 nan 0.000 0.435 202 T N -4.540 110.023 114.554 0.014 0.000 3.088 202 T HA 0.065 4.415 4.350 0.000 0.000 0.259 202 T C 1.622 176.318 174.700 -0.006 0.000 1.122 202 T CA 0.543 62.653 62.100 0.016 0.000 1.095 202 T CB 0.206 69.082 68.868 0.013 0.000 0.930 202 T HN 0.426 nan 8.240 nan 0.000 0.508 203 G N 2.661 111.451 108.800 -0.016 0.000 2.166 203 G HA2 -0.384 3.577 3.960 0.000 0.000 0.260 203 G HA3 -0.384 3.577 3.960 0.000 0.000 0.260 203 G C 0.716 175.615 174.900 -0.002 0.000 0.986 203 G CA 0.734 45.830 45.100 -0.007 0.000 0.683 203 G HN 0.836 nan 8.290 nan 0.000 0.527 204 K N -0.982 119.372 120.400 -0.077 0.000 2.486 204 K HA 0.245 4.565 4.320 0.000 0.000 0.194 204 K C 0.464 176.943 176.600 -0.202 0.000 1.033 204 K CA 0.255 56.428 56.287 -0.189 0.000 1.004 204 K CB 0.103 32.417 32.500 -0.310 0.000 0.798 204 K HN 0.407 nan 8.250 nan 0.000 0.495 205 Y N 0.971 121.350 120.300 0.131 0.000 2.602 205 Y HA 0.470 5.020 4.550 0.000 0.000 0.330 205 Y C -0.106 175.897 175.900 0.171 0.000 1.114 205 Y CA -1.113 57.111 58.100 0.207 0.000 1.182 205 Y CB 1.603 40.216 38.460 0.255 0.000 1.305 205 Y HN -0.266 nan 8.280 nan 0.000 0.502 206 K N 0.146 120.653 120.400 0.177 0.000 2.375 206 K HA 0.162 4.482 4.320 0.000 0.000 0.249 206 K C -0.054 176.127 176.600 -0.698 0.000 0.942 206 K CA -0.846 55.298 56.287 -0.239 0.000 0.806 206 K CB 1.873 34.333 32.500 -0.068 0.000 1.227 206 K HN 0.777 nan 8.250 nan 0.000 0.430 207 Y N 2.569 121.945 120.300 -1.539 0.000 2.151 207 Y HA -0.271 4.279 4.550 0.000 0.000 0.284 207 Y C 1.746 177.581 175.900 -0.109 0.000 1.166 207 Y CA 1.906 59.287 58.100 -1.199 0.000 1.163 207 Y CB 0.496 38.470 38.460 -0.809 0.000 0.974 207 Y HN 0.608 nan 8.280 nan 0.000 0.511 208 E N -0.512 119.644 120.200 -0.073 0.000 2.482 208 E HA -0.142 4.208 4.350 0.000 0.000 0.196 208 E C 1.100 177.702 176.600 0.003 0.000 1.047 208 E CA 0.898 57.271 56.400 -0.045 0.000 0.869 208 E CB -0.433 29.264 29.700 -0.005 0.000 0.836 208 E HN 0.591 nan 8.360 nan 0.000 0.520 209 D N 2.485 122.962 120.400 0.128 0.000 2.228 209 D HA -0.207 4.433 4.640 0.000 0.000 0.203 209 D C 1.853 178.084 176.300 -0.114 0.000 0.988 209 D CA 1.639 55.704 54.000 0.109 0.000 0.864 209 D CB -0.195 40.835 40.800 0.384 0.000 0.928 209 D HN 0.558 nan 8.370 nan 0.000 0.469 210 K N 0.483 120.899 120.400 0.027 0.000 2.211 210 K HA -0.121 4.199 4.320 0.000 0.000 0.203 210 K C 0.899 177.413 176.600 -0.144 0.000 1.050 210 K CA 1.241 57.468 56.287 -0.101 0.000 0.945 210 K CB 0.099 32.489 32.500 -0.183 0.000 0.732 210 K HN -0.041 nan 8.250 nan 0.000 0.451 211 D N 0.236 120.559 120.400 -0.128 0.000 2.301 211 D HA 0.039 4.679 4.640 0.000 0.000 0.206 211 D C 1.559 177.792 176.300 -0.112 0.000 0.979 211 D CA 1.165 55.104 54.000 -0.102 0.000 0.874 211 D CB 0.641 41.397 40.800 -0.073 0.000 0.968 211 D HN 0.468 nan 8.370 nan 0.000 0.510 212 G N 0.293 109.011 108.800 -0.136 0.000 2.446 212 G HA2 -0.016 3.944 3.960 0.000 0.000 0.202 212 G HA3 -0.016 3.944 3.960 0.000 0.000 0.202 212 G C 1.313 176.109 174.900 -0.172 0.000 1.842 212 G CA -0.023 45.004 45.100 -0.122 0.000 0.703 212 G HN -0.031 nan 8.290 nan 0.000 0.731 213 K N 0.081 120.384 120.400 -0.161 0.000 2.034 213 K HA -0.158 4.162 4.320 0.000 0.000 0.214 213 K C 0.406 176.826 176.600 -0.301 0.000 1.051 213 K CA 1.601 57.791 56.287 -0.162 0.000 0.931 213 K CB -0.293 32.158 32.500 -0.083 0.000 0.715 213 K HN 0.399 nan 8.250 nan 0.000 0.446 214 Q N 0.349 119.778 119.800 -0.619 0.000 2.443 214 Q HA -0.142 4.198 4.340 0.000 0.000 0.337 214 Q C -2.386 173.243 176.000 -0.619 0.000 1.401 214 Q CA -0.115 54.922 55.803 -1.278 0.000 0.943 214 Q CB -1.265 26.956 28.738 -0.862 0.000 1.177 214 Q HN 0.356 nan 8.270 nan 0.000 0.394 215 P HA 0.078 nan 4.420 nan 0.000 0.271 215 P C 0.271 177.725 177.300 0.257 0.000 1.220 215 P CA -0.038 63.108 63.100 0.078 0.000 0.768 215 P CB 1.020 32.845 31.700 0.209 0.000 0.848 216 V N 3.673 123.690 119.914 0.171 0.000 2.673 216 V HA 0.413 4.533 4.120 0.000 0.000 0.303 216 V C 1.070 177.297 176.094 0.222 0.000 1.046 216 V CA 2.126 64.541 62.300 0.191 0.000 1.126 216 V CB 0.081 31.965 31.823 0.101 0.000 0.934 216 V HN 1.078 nan 8.190 nan 0.000 0.487 217 G N 4.923 113.850 108.800 0.212 0.000 2.404 217 G HA2 0.132 4.092 3.960 0.000 0.000 0.253 217 G HA3 0.132 4.092 3.960 0.000 0.000 0.253 217 G C 0.085 175.026 174.900 0.070 0.000 1.253 217 G CA -0.007 45.197 45.100 0.173 0.000 0.917 217 G HN 0.622 nan 8.290 nan 0.000 0.480 218 R N -0.445 120.050 120.500 -0.009 0.000 2.117 218 R HA 0.069 4.409 4.340 0.000 0.000 0.243 218 R C 1.992 177.987 176.300 -0.508 0.000 1.143 218 R CA 2.502 58.368 56.100 -0.391 0.000 0.968 218 R CB -0.690 29.239 30.300 -0.617 0.000 0.863 218 R HN 0.402 nan 8.270 nan 0.000 0.444 219 F N -2.040 117.796 119.950 -0.190 0.000 2.749 219 F HA 0.316 4.843 4.527 0.000 0.000 0.300 219 F C -0.245 174.902 175.800 -1.089 0.000 1.103 219 F CA -0.091 57.547 58.000 -0.602 0.000 1.342 219 F CB 0.445 38.967 39.000 -0.796 0.000 1.098 219 F HN -0.198 nan 8.300 nan 0.000 0.586 220 F N -0.548 119.418 119.950 0.027 0.000 2.588 220 F HA 0.578 5.105 4.527 0.000 0.000 0.318 220 F C 0.674 176.468 175.800 -0.010 0.000 1.155 220 F CA -1.095 56.891 58.000 -0.022 0.000 0.967 220 F CB 1.790 40.773 39.000 -0.029 0.000 1.236 220 F HN -0.092 nan 8.300 nan 0.000 0.455 221 G N 2.401 111.283 108.800 0.137 0.000 2.218 221 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 221 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 221 G C -0.349 174.574 174.900 0.038 0.000 0.994 221 G CA 0.029 45.180 45.100 0.085 0.000 0.637 221 G HN 0.949 nan 8.290 nan 0.000 0.505 222 N N -0.804 117.908 118.700 0.020 0.000 2.531 222 N HA 0.603 5.343 4.740 0.000 0.000 0.290 222 N C 0.712 176.234 175.510 0.020 0.000 1.257 222 N CA -0.524 52.538 53.050 0.019 0.000 0.863 222 N CB 0.558 39.053 38.487 0.014 0.000 1.320 222 N HN -0.142 nan 8.380 nan 0.000 0.538 223 N N -0.794 117.930 118.700 0.039 0.000 2.381 223 N HA -0.030 4.710 4.740 0.000 0.000 0.182 223 N C -0.122 175.340 175.510 -0.080 0.000 1.025 223 N CA 0.790 53.825 53.050 -0.026 0.000 0.888 223 N CB -0.244 38.223 38.487 -0.034 0.000 0.965 223 N HN 0.654 nan 8.380 nan 0.000 0.438 224 W N 0.757 122.003 121.300 -0.090 0.000 3.278 224 W HA 0.425 5.085 4.660 0.000 0.000 0.308 224 W C 1.901 178.407 176.519 -0.021 0.000 1.253 224 W CA -0.287 57.024 57.345 -0.058 0.000 1.759 224 W CB -0.156 29.305 29.460 0.002 0.000 1.093 224 W HN -0.013 nan 8.180 nan 0.000 0.648 225 A N 0.446 123.315 122.820 0.083 0.000 1.883 225 A HA -0.288 4.032 4.320 0.000 0.000 0.217 225 A C 1.861 179.417 177.584 -0.047 0.000 1.186 225 A CA 2.250 54.261 52.037 -0.042 0.000 0.624 225 A CB -0.596 18.333 19.000 -0.119 0.000 0.822 225 A HN 0.268 nan 8.150 nan 0.000 0.444 226 E N -0.371 119.788 120.200 -0.068 0.000 2.110 226 E HA -0.115 4.235 4.350 0.000 0.000 0.193 226 E C 1.957 178.527 176.600 -0.051 0.000 0.988 226 E CA 1.983 58.335 56.400 -0.080 0.000 0.804 226 E CB -0.601 29.038 29.700 -0.102 0.000 0.745 226 E HN 0.514 nan 8.360 nan 0.000 0.458 227 T N -0.368 114.154 114.554 -0.053 0.000 2.708 227 T HA -0.156 4.194 4.350 0.000 0.000 0.266 227 T C 1.356 176.014 174.700 -0.070 0.000 1.037 227 T CA 1.572 63.626 62.100 -0.077 0.000 1.146 227 T CB -0.599 68.217 68.868 -0.086 0.000 0.865 227 T HN 0.259 nan 8.240 nan 0.000 0.435 228 Y N 1.459 121.754 120.300 -0.008 0.000 2.224 228 Y HA -0.095 4.455 4.550 0.000 0.000 0.289 228 Y C 2.716 178.746 175.900 0.215 0.000 1.146 228 Y CA 1.171 59.255 58.100 -0.026 0.000 1.182 228 Y CB -0.138 38.134 38.460 -0.313 0.000 0.983 228 Y HN 0.067 nan 8.280 nan 0.000 0.524 229 R N -0.225 120.452 120.500 0.295 0.000 2.073 229 R HA -0.164 4.176 4.340 0.000 0.000 0.234 229 R C 1.880 178.338 176.300 0.263 0.000 1.134 229 R CA 1.397 57.683 56.100 0.309 0.000 0.952 229 R CB -0.383 29.903 30.300 -0.024 0.000 0.850 229 R HN 0.340 nan 8.270 nan 0.000 0.433 230 N N 0.659 119.421 118.700 0.104 0.000 2.149 230 N HA -0.188 4.552 4.740 0.000 0.000 0.188 230 N C 1.700 177.219 175.510 0.015 0.000 1.019 230 N CA 1.116 54.197 53.050 0.051 0.000 0.857 230 N CB -0.208 38.264 38.487 -0.027 0.000 0.997 230 N HN 0.241 nan 8.380 nan 0.000 0.426 231 R N -0.807 119.642 120.500 -0.085 0.000 2.062 231 R HA 0.023 4.363 4.340 0.000 0.000 0.229 231 R C 1.153 177.307 176.300 -0.242 0.000 1.128 231 R CA 1.321 57.211 56.100 -0.351 0.000 0.960 231 R CB -0.000 29.838 30.300 -0.770 0.000 0.855 231 R HN 0.218 nan 8.270 nan 0.000 0.432 232 F N -2.823 117.338 119.950 0.352 0.000 2.819 232 F HA 0.163 4.691 4.527 0.000 0.000 0.325 232 F C 0.561 176.560 175.800 0.332 0.000 1.041 232 F CA -0.952 57.291 58.000 0.405 0.000 1.184 232 F CB 0.346 39.630 39.000 0.474 0.000 1.019 232 F HN 0.066 nan 8.300 nan 0.000 0.590 233 W N 4.939 126.440 121.300 0.334 0.000 2.081 233 W HA 0.347 5.007 4.660 -0.000 0.000 0.433 233 W C -0.883 175.885 176.519 0.417 0.000 0.876 233 W CA 0.071 57.577 57.345 0.268 0.000 1.631 233 W CB -0.335 29.219 29.460 0.157 0.000 1.757 233 W HN -0.074 nan 8.180 nan 0.000 0.298 234 K N 2.227 122.872 120.400 0.408 0.000 2.422 234 K HA 0.108 4.428 4.320 0.000 0.000 0.251 234 K C 0.928 177.626 176.600 0.164 0.000 0.933 234 K CA -0.604 55.873 56.287 0.318 0.000 0.798 234 K CB 2.820 35.442 32.500 0.203 0.000 1.238 234 K HN 0.126 nan 8.250 nan 0.000 0.428 235 E N 0.838 120.908 120.200 -0.217 0.000 2.070 235 E HA -0.264 4.086 4.350 0.000 0.000 0.197 235 E C 0.923 177.444 176.600 -0.132 0.000 1.004 235 E CA 1.815 57.919 56.400 -0.493 0.000 0.805 235 E CB 0.009 29.255 29.700 -0.757 0.000 0.744 235 E HN 0.544 nan 8.360 nan 0.000 0.451 236 H N -1.963 117.094 119.070 -0.021 0.000 2.456 236 H HA -0.110 4.447 4.556 0.000 0.000 0.296 236 H C 2.056 177.413 175.328 0.049 0.000 1.079 236 H CA 1.256 57.311 56.048 0.011 0.000 1.322 236 H CB -0.035 29.736 29.762 0.015 0.000 1.388 236 H HN 0.319 nan 8.280 nan 0.000 0.538 237 H N -0.626 118.476 119.070 0.053 0.000 2.363 237 H HA -0.120 4.436 4.556 0.000 0.000 0.301 237 H C 1.566 176.801 175.328 -0.156 0.000 1.074 237 H CA 0.913 56.920 56.048 -0.069 0.000 1.354 237 H CB 0.109 29.778 29.762 -0.154 0.000 1.397 237 H HN 0.241 nan 8.280 nan 0.000 0.516 238 F N 1.234 121.175 119.950 -0.015 0.000 2.134 238 F HA -0.180 4.347 4.527 0.000 0.000 0.299 238 F C 2.490 178.256 175.800 -0.056 0.000 1.097 238 F CA 1.462 59.390 58.000 -0.120 0.000 1.264 238 F CB -0.096 38.788 39.000 -0.193 0.000 1.001 238 F HN 0.264 nan 8.300 nan 0.000 0.479 239 E N 0.031 120.318 120.200 0.145 0.000 2.077 239 E HA -0.217 4.133 4.350 0.000 0.000 0.193 239 E C 2.395 179.032 176.600 0.062 0.000 0.989 239 E CA 0.963 57.416 56.400 0.088 0.000 0.800 239 E CB -0.335 29.424 29.700 0.098 0.000 0.746 239 E HN 0.404 nan 8.360 nan 0.000 0.452 240 A N 1.119 123.986 122.820 0.078 0.000 1.902 240 A HA -0.182 4.138 4.320 0.000 0.000 0.217 240 A C 2.168 179.759 177.584 0.012 0.000 1.181 240 A CA 1.138 53.206 52.037 0.052 0.000 0.623 240 A CB -0.576 18.476 19.000 0.088 0.000 0.818 240 A HN 0.135 nan 8.150 nan 0.000 0.443 241 I N -0.123 120.453 120.570 0.010 0.000 2.226 241 I HA -0.292 3.878 4.170 0.000 0.000 0.245 241 I C 2.938 179.023 176.117 -0.052 0.000 1.100 241 I CA 1.099 62.370 61.300 -0.049 0.000 1.374 241 I CB -0.258 37.677 38.000 -0.108 0.000 1.057 241 I HN 0.349 nan 8.210 nan 0.000 0.413 242 A N 0.460 123.274 122.820 -0.011 0.000 1.940 242 A HA -0.211 4.110 4.320 0.000 0.000 0.219 242 A C 2.387 179.950 177.584 -0.035 0.000 1.176 242 A CA 1.447 53.479 52.037 -0.009 0.000 0.631 242 A CB -0.865 18.145 19.000 0.018 0.000 0.814 242 A HN 0.458 nan 8.150 nan 0.000 0.446 243 L N -0.212 120.986 121.223 -0.042 0.000 2.042 243 L HA -0.167 4.173 4.340 0.000 0.000 0.210 243 L C 2.421 179.224 176.870 -0.112 0.000 1.076 243 L CA 1.611 56.415 54.840 -0.061 0.000 0.749 243 L CB -0.201 41.828 42.059 -0.050 0.000 0.893 243 L HN 0.286 nan 8.230 nan 0.000 0.432 244 V N -0.388 119.417 119.914 -0.182 0.000 2.379 244 V HA -0.206 3.914 4.120 0.000 0.000 0.245 244 V C 2.472 178.449 176.094 -0.195 0.000 1.044 244 V CA 1.502 63.611 62.300 -0.317 0.000 1.036 244 V CB -0.540 30.927 31.823 -0.593 0.000 0.664 244 V HN 0.437 nan 8.190 nan 0.000 0.453 245 E N 0.527 120.654 120.200 -0.121 0.000 2.058 245 E HA -0.299 4.051 4.350 0.000 0.000 0.194 245 E C 2.237 178.815 176.600 -0.037 0.000 0.997 245 E CA 1.590 57.954 56.400 -0.059 0.000 0.801 245 E CB -0.256 29.424 29.700 -0.033 0.000 0.746 245 E HN 0.568 nan 8.360 nan 0.000 0.450 246 K N 0.657 121.032 120.400 -0.042 0.000 2.097 246 K HA -0.113 4.207 4.320 0.000 0.000 0.206 246 K C 2.105 178.687 176.600 -0.029 0.000 1.049 246 K CA 1.183 57.453 56.287 -0.028 0.000 0.933 246 K CB -0.063 32.419 32.500 -0.029 0.000 0.717 246 K HN 0.057 nan 8.250 nan 0.000 0.442 247 A N 1.222 124.011 122.820 -0.053 0.000 1.930 247 A HA -0.077 4.244 4.320 0.000 0.000 0.217 247 A C 2.083 179.660 177.584 -0.011 0.000 1.175 247 A CA 0.979 52.986 52.037 -0.051 0.000 0.627 247 A CB -0.445 18.503 19.000 -0.086 0.000 0.815 247 A HN 0.301 nan 8.150 nan 0.000 0.443 248 L N -0.813 120.426 121.223 0.026 0.000 2.046 248 L HA -0.226 4.115 4.340 0.000 0.000 0.208 248 L C 2.935 179.903 176.870 0.164 0.000 1.077 248 L CA 1.187 56.122 54.840 0.158 0.000 0.747 248 L CB -0.487 41.635 42.059 0.106 0.000 0.896 248 L HN 0.364 nan 8.230 nan 0.000 0.432 249 Q N -0.464 119.379 119.800 0.072 0.000 2.020 249 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 249 Q C 2.269 178.292 176.000 0.038 0.000 0.982 249 Q CA 2.124 57.961 55.803 0.056 0.000 0.838 249 Q CB -0.796 27.957 28.738 0.025 0.000 0.899 249 Q HN 0.443 nan 8.270 nan 0.000 0.423 250 T N 0.660 115.218 114.554 0.006 0.000 2.746 250 T HA -0.096 4.254 4.350 0.000 0.000 0.267 250 T C 1.829 176.498 174.700 -0.052 0.000 1.039 250 T CA 1.793 63.881 62.100 -0.020 0.000 1.142 250 T CB -0.205 68.643 68.868 -0.032 0.000 0.866 250 T HN 0.307 nan 8.240 nan 0.000 0.444 251 T N 0.012 114.508 114.554 -0.096 0.000 2.978 251 T HA 0.063 4.413 4.350 0.000 0.000 0.262 251 T C 1.067 175.566 174.700 -0.335 0.000 1.063 251 T CA 0.793 62.730 62.100 -0.272 0.000 1.140 251 T CB -0.094 68.520 68.868 -0.422 0.000 0.886 251 T HN 0.438 nan 8.240 nan 0.000 0.470 252 Y N -0.025 120.277 120.300 0.002 0.000 2.430 252 Y HA 0.421 4.971 4.550 0.000 0.000 0.254 252 Y C 1.795 177.697 175.900 0.004 0.000 1.088 252 Y CA -0.169 57.935 58.100 0.006 0.000 1.267 252 Y CB 0.122 38.588 38.460 0.010 0.000 1.204 252 Y HN 0.317 nan 8.280 nan 0.000 0.515 253 G N 0.663 109.544 108.800 0.136 0.000 2.556 253 G HA2 -0.386 3.574 3.960 0.000 0.000 0.283 253 G HA3 -0.386 3.574 3.960 0.000 0.000 0.283 253 G C 1.140 176.086 174.900 0.077 0.000 1.177 253 G CA 0.843 45.991 45.100 0.080 0.000 0.978 253 G HN 0.193 nan 8.290 nan 0.000 0.554 254 T N 1.530 116.117 114.554 0.055 0.000 3.023 254 T HA 0.032 4.382 4.350 0.000 0.000 0.266 254 T C 1.685 176.406 174.700 0.035 0.000 1.093 254 T CA 1.289 63.412 62.100 0.038 0.000 1.129 254 T CB -0.186 68.698 68.868 0.026 0.000 0.899 254 T HN 0.517 nan 8.240 nan 0.000 0.491 255 N N 1.883 120.616 118.700 0.055 0.000 2.501 255 N HA 0.190 4.930 4.740 0.000 0.000 0.195 255 N C 0.364 175.864 175.510 -0.016 0.000 1.213 255 N CA -0.136 52.934 53.050 0.032 0.000 0.864 255 N CB 0.059 38.581 38.487 0.059 0.000 0.999 255 N HN 0.369 nan 8.380 nan 0.000 0.454 256 A N 2.750 125.581 122.820 0.018 0.000 2.492 256 A HA 0.229 4.549 4.320 0.000 0.000 0.254 256 A C -1.748 175.763 177.584 -0.121 0.000 1.091 256 A CA -0.959 51.062 52.037 -0.025 0.000 0.768 256 A CB -0.009 19.036 19.000 0.075 0.000 1.028 256 A HN 0.058 nan 8.150 nan 0.000 0.498 257 P HA 0.127 nan 4.420 nan 0.000 0.268 257 P C -0.169 177.096 177.300 -0.059 0.000 1.208 257 P CA -0.056 62.948 63.100 -0.160 0.000 0.777 257 P CB 0.489 32.065 31.700 -0.207 0.000 0.875 258 R N 1.448 121.932 120.500 -0.027 0.000 2.694 258 R HA 0.121 4.461 4.340 0.000 0.000 0.268 258 R C 1.937 178.254 176.300 0.029 0.000 1.061 258 R CA -0.440 55.661 56.100 0.001 0.000 1.133 258 R CB 0.087 30.389 30.300 0.002 0.000 1.020 258 R HN 0.431 nan 8.270 nan 0.000 0.475 259 M N 1.210 120.831 119.600 0.034 0.000 2.106 259 M HA -0.212 4.268 4.480 0.000 0.000 0.259 259 M C 1.730 178.089 176.300 0.099 0.000 1.068 259 M CA 2.086 57.425 55.300 0.064 0.000 1.100 259 M CB -0.951 31.668 32.600 0.032 0.000 1.351 259 M HN 0.725 nan 8.290 nan 0.000 0.404 260 T N -0.046 114.547 114.554 0.066 0.000 2.665 260 T HA -0.161 4.189 4.350 0.000 0.000 0.268 260 T C 1.982 176.740 174.700 0.096 0.000 1.035 260 T CA 2.177 64.321 62.100 0.072 0.000 1.151 260 T CB -0.377 68.520 68.868 0.049 0.000 0.862 260 T HN 0.556 nan 8.240 nan 0.000 0.438 261 S N 1.166 116.914 115.700 0.080 0.000 2.368 261 S HA -0.029 4.441 4.470 0.000 0.000 0.224 261 S C 2.401 177.084 174.600 0.137 0.000 1.029 261 S CA 1.321 59.571 58.200 0.082 0.000 0.988 261 S CB -0.524 62.695 63.200 0.032 0.000 0.838 261 S HN 0.496 nan 8.310 nan 0.000 0.462 262 A N 1.665 124.589 122.820 0.173 0.000 1.877 262 A HA 0.249 4.569 4.320 0.000 0.000 0.216 262 A C 2.563 180.366 177.584 0.365 0.000 1.186 262 A CA 1.901 54.124 52.037 0.310 0.000 0.620 262 A CB -1.551 17.663 19.000 0.357 0.000 0.822 262 A HN 0.898 nan 8.150 nan 0.000 0.443 263 A N -0.376 122.631 122.820 0.311 0.000 1.902 263 A HA -0.055 4.265 4.320 0.000 0.000 0.217 263 A C 2.202 179.851 177.584 0.109 0.000 1.181 263 A CA 1.557 53.673 52.037 0.131 0.000 0.623 263 A CB -0.582 18.494 19.000 0.127 0.000 0.818 263 A HN 0.472 nan 8.150 nan 0.000 0.443 264 L N -1.383 119.944 121.223 0.174 0.000 2.072 264 L HA -0.137 4.203 4.340 0.000 0.000 0.205 264 L C 2.850 179.938 176.870 0.364 0.000 1.079 264 L CA 1.287 56.274 54.840 0.246 0.000 0.752 264 L CB -0.398 41.807 42.059 0.243 0.000 0.906 264 L HN 0.335 nan 8.230 nan 0.000 0.436 265 R N -1.215 119.479 120.500 0.324 0.000 2.120 265 R HA -0.229 4.111 4.340 0.000 0.000 0.234 265 R C 2.010 178.564 176.300 0.424 0.000 1.123 265 R CA 1.728 58.064 56.100 0.395 0.000 0.975 265 R CB -0.427 30.038 30.300 0.275 0.000 0.866 265 R HN 0.394 nan 8.270 nan 0.000 0.446 266 W N 1.097 122.456 121.300 0.098 0.000 2.335 266 W HA -0.236 4.424 4.660 -0.000 0.000 0.311 266 W C 1.868 178.343 176.519 -0.072 0.000 1.213 266 W CA 1.413 58.738 57.345 -0.033 0.000 1.274 266 W CB -0.015 29.083 29.460 -0.603 0.000 1.148 266 W HN -0.047 nan 8.180 nan 0.000 0.498 267 M N -0.834 118.850 119.600 0.139 0.000 2.080 267 M HA -0.245 4.235 4.480 0.000 0.000 0.260 267 M C 1.848 177.940 176.300 -0.347 0.000 1.068 267 M CA 1.815 57.021 55.300 -0.156 0.000 1.109 267 M CB -1.958 30.530 32.600 -0.186 0.000 1.342 267 M HN 0.154 nan 8.290 nan 0.000 0.405 268 Y N -1.303 118.917 120.300 -0.133 0.000 2.395 268 Y HA -0.103 4.447 4.550 0.001 0.000 0.293 268 Y C 2.433 177.993 175.900 -0.567 0.000 1.123 268 Y CA 1.045 58.973 58.100 -0.287 0.000 1.227 268 Y CB -0.146 38.173 38.460 -0.234 0.000 1.012 268 Y HN 0.372 nan 8.280 nan 0.000 0.552 269 H N -3.355 115.587 119.070 -0.213 0.000 3.017 269 H HA 0.207 4.763 4.556 0.000 0.000 0.255 269 H C 0.665 175.525 175.328 -0.780 0.000 0.990 269 H CA 0.643 56.391 56.048 -0.499 0.000 1.205 269 H CB 0.730 30.115 29.762 -0.629 0.000 1.460 269 H HN 0.376 nan 8.280 nan 0.000 0.478 270 H N 0.061 118.871 119.070 -0.433 0.000 3.233 270 H HA 0.178 4.734 4.556 0.000 0.000 0.263 270 H C 0.864 175.490 175.328 -1.169 0.000 1.168 270 H CA 0.162 55.792 56.048 -0.696 0.000 1.159 270 H CB 1.188 30.494 29.762 -0.761 0.000 1.593 270 H HN 0.151 nan 8.280 nan 0.000 0.580 271 S N -0.122 114.917 115.700 -1.103 0.000 2.738 271 S HA 0.196 4.666 4.470 0.000 0.000 0.284 271 S C 0.921 175.311 174.600 -0.349 0.000 1.146 271 S CA -0.680 56.902 58.200 -1.031 0.000 0.997 271 S CB 2.040 64.698 63.200 -0.903 0.000 1.081 271 S HN 0.167 nan 8.310 nan 0.000 0.553 272 Q N -0.162 119.604 119.800 -0.056 0.000 2.365 272 Q HA 0.292 4.632 4.340 0.000 0.000 0.203 272 Q C -0.398 175.563 176.000 -0.065 0.000 0.929 272 Q CA -0.085 55.679 55.803 -0.065 0.000 0.948 272 Q CB -0.328 28.357 28.738 -0.089 0.000 1.043 272 Q HN 0.541 nan 8.270 nan 0.000 0.505 273 L N 1.397 122.616 121.223 -0.006 0.000 2.453 273 L HA 0.026 4.366 4.340 0.000 0.000 0.272 273 L C 0.088 176.931 176.870 -0.046 0.000 1.182 273 L CA 0.468 55.310 54.840 0.004 0.000 0.858 273 L CB 0.356 42.431 42.059 0.027 0.000 1.120 273 L HN 0.042 nan 8.230 nan 0.000 0.474 274 Q N 1.109 120.902 119.800 -0.011 0.000 2.381 274 Q HA 0.233 4.573 4.340 0.000 0.000 0.263 274 Q C 0.969 176.977 176.000 0.014 0.000 1.030 274 Q CA -0.166 55.628 55.803 -0.015 0.000 0.772 274 Q CB 1.933 30.663 28.738 -0.012 0.000 1.232 274 Q HN 0.789 nan 8.270 nan 0.000 0.476 275 G N 0.902 109.702 108.800 -0.000 0.000 2.442 275 G HA2 -0.321 3.639 3.960 0.000 0.000 0.219 275 G HA3 -0.321 3.639 3.960 0.000 0.000 0.219 275 G C 1.387 176.306 174.900 0.032 0.000 1.141 275 G CA 1.621 46.734 45.100 0.021 0.000 0.763 275 G HN 0.695 nan 8.290 nan 0.000 0.554 276 T N -1.165 113.400 114.554 0.018 0.000 2.929 276 T HA -0.035 4.315 4.350 0.000 0.000 0.271 276 T C 2.169 176.889 174.700 0.034 0.000 1.085 276 T CA 0.977 63.090 62.100 0.022 0.000 1.125 276 T CB -0.210 68.664 68.868 0.010 0.000 0.874 276 T HN 0.361 nan 8.240 nan 0.000 0.494 277 R N 0.595 121.120 120.500 0.042 0.000 2.310 277 R HA 0.342 4.682 4.340 0.000 0.000 0.202 277 R C 1.846 178.202 176.300 0.095 0.000 0.933 277 R CA 0.379 56.514 56.100 0.058 0.000 1.054 277 R CB 0.025 30.356 30.300 0.051 0.000 0.985 277 R HN 0.581 nan 8.270 nan 0.000 0.489 278 G N 1.498 110.361 108.800 0.105 0.000 2.157 278 G HA2 -0.227 3.734 3.960 0.000 0.000 0.248 278 G HA3 -0.227 3.734 3.960 0.000 0.000 0.248 278 G C -0.303 174.738 174.900 0.235 0.000 0.979 278 G CA 0.005 45.199 45.100 0.155 0.000 0.650 278 G HN 0.279 nan 8.290 nan 0.000 0.529 279 D N 0.772 121.292 120.400 0.200 0.000 2.400 279 D HA 0.583 5.224 4.640 0.000 0.000 0.238 279 D C 0.677 177.062 176.300 0.142 0.000 1.157 279 D CA 1.389 55.546 54.000 0.262 0.000 0.889 279 D CB 1.302 42.230 40.800 0.214 0.000 1.199 279 D HN 1.091 nan 8.370 nan 0.000 0.436 280 A N 0.640 123.519 122.820 0.099 0.000 2.609 280 A HA 0.559 4.880 4.320 0.000 0.000 0.291 280 A C -1.221 176.284 177.584 -0.131 0.000 1.096 280 A CA -0.720 51.224 52.037 -0.155 0.000 0.684 280 A CB 1.393 20.062 19.000 -0.552 0.000 1.282 280 A HN 0.262 nan 8.150 nan 0.000 0.412 281 V N 1.664 121.464 119.914 -0.191 0.000 2.394 281 V HA 0.370 4.490 4.120 0.000 0.000 0.282 281 V C -0.311 175.730 176.094 -0.087 0.000 1.031 281 V CA -0.168 62.036 62.300 -0.160 0.000 0.881 281 V CB 1.233 32.853 31.823 -0.338 0.000 0.982 281 V HN 0.622 nan 8.190 nan 0.000 0.451 282 I N 6.030 126.580 120.570 -0.035 0.000 2.301 282 I HA 0.297 4.467 4.170 0.000 0.000 0.292 282 I C -0.037 176.085 176.117 0.009 0.000 1.046 282 I CA -0.192 61.097 61.300 -0.019 0.000 1.282 282 I CB 0.655 38.666 38.000 0.019 0.000 1.409 282 I HN 0.368 nan 8.210 nan 0.000 0.484 283 L N 5.810 127.032 121.223 -0.002 0.000 2.426 283 L HA 0.444 4.784 4.340 0.000 0.000 0.271 283 L C 0.884 177.739 176.870 -0.026 0.000 1.169 283 L CA -0.133 54.716 54.840 0.015 0.000 0.836 283 L CB 0.567 42.651 42.059 0.042 0.000 1.112 283 L HN 0.665 nan 8.230 nan 0.000 0.465 284 G N 4.203 112.999 108.800 -0.007 0.000 2.453 284 G HA2 0.807 4.767 3.960 0.000 0.000 0.323 284 G HA3 0.807 4.767 3.960 0.000 0.000 0.323 284 G C -0.836 174.047 174.900 -0.029 0.000 1.198 284 G CA -0.485 44.593 45.100 -0.038 0.000 0.959 284 G HN 0.482 nan 8.290 nan 0.000 0.482 285 M N -0.009 119.558 119.600 -0.054 0.000 2.605 285 M HA 0.391 4.872 4.480 0.000 0.000 0.281 285 M C -0.650 175.618 176.300 -0.054 0.000 1.166 285 M CA -0.658 54.621 55.300 -0.035 0.000 0.875 285 M CB 1.162 33.749 32.600 -0.022 0.000 1.732 285 M HN 0.752 nan 8.290 nan 0.000 0.504 286 S N 0.034 115.713 115.700 -0.034 0.000 2.559 286 S HA 0.433 4.903 4.470 0.000 0.000 0.226 286 S C 0.238 174.825 174.600 -0.020 0.000 1.000 286 S CA 0.449 58.626 58.200 -0.037 0.000 0.948 286 S CB -0.282 62.900 63.200 -0.029 0.000 0.870 286 S HN 1.256 nan 8.310 nan 0.000 0.497 287 S N 0.236 115.929 115.700 -0.011 0.000 2.579 287 S HA 0.604 5.074 4.470 0.000 0.000 0.272 287 S C 0.227 174.828 174.600 0.002 0.000 1.141 287 S CA -0.771 57.427 58.200 -0.003 0.000 0.843 287 S CB 1.166 64.367 63.200 0.002 0.000 1.122 287 S HN 0.136 nan 8.310 nan 0.000 0.468 288 L N 1.285 122.512 121.223 0.007 0.000 2.079 288 L HA 0.068 4.408 4.340 0.000 0.000 0.210 288 L C 2.135 179.017 176.870 0.020 0.000 1.081 288 L CA 2.170 57.020 54.840 0.016 0.000 0.752 288 L CB -1.181 40.889 42.059 0.018 0.000 0.896 288 L HN 0.885 nan 8.230 nan 0.000 0.433 289 E N -0.437 119.772 120.200 0.015 0.000 2.077 289 E HA -0.233 4.117 4.350 0.000 0.000 0.193 289 E C 2.207 178.817 176.600 0.017 0.000 0.989 289 E CA 1.607 58.016 56.400 0.015 0.000 0.800 289 E CB -0.282 29.424 29.700 0.011 0.000 0.746 289 E HN 0.632 nan 8.360 nan 0.000 0.452 290 Q N -0.105 119.704 119.800 0.016 0.000 2.096 290 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 290 Q C 2.250 178.266 176.000 0.027 0.000 0.982 290 Q CA 1.155 56.969 55.803 0.019 0.000 0.850 290 Q CB -0.245 28.502 28.738 0.015 0.000 0.901 290 Q HN 0.213 nan 8.270 nan 0.000 0.422 291 L N 1.303 122.543 121.223 0.028 0.000 2.017 291 L HA -0.192 4.149 4.340 0.000 0.000 0.208 291 L C 2.098 179.002 176.870 0.058 0.000 1.073 291 L CA 1.833 56.698 54.840 0.043 0.000 0.745 291 L CB -0.404 41.681 42.059 0.043 0.000 0.894 291 L HN 0.105 nan 8.230 nan 0.000 0.432 292 E N -0.416 119.813 120.200 0.048 0.000 2.085 292 E HA -0.323 4.027 4.350 0.000 0.000 0.194 292 E C 2.092 178.715 176.600 0.039 0.000 0.994 292 E CA 1.671 58.098 56.400 0.046 0.000 0.801 292 E CB -0.259 29.461 29.700 0.033 0.000 0.743 292 E HN 0.715 nan 8.360 nan 0.000 0.453 293 Q N 0.577 120.396 119.800 0.032 0.000 2.084 293 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 293 Q C 1.728 177.750 176.000 0.037 0.000 0.978 293 Q CA 1.582 57.402 55.803 0.028 0.000 0.844 293 Q CB 0.070 28.823 28.738 0.024 0.000 0.898 293 Q HN 0.126 nan 8.270 nan 0.000 0.426 294 N N 0.317 119.046 118.700 0.048 0.000 2.142 294 N HA -0.109 4.631 4.740 0.000 0.000 0.186 294 N C 1.778 177.327 175.510 0.064 0.000 1.023 294 N CA 1.006 54.094 53.050 0.064 0.000 0.852 294 N CB -0.289 38.241 38.487 0.072 0.000 0.998 294 N HN 0.268 nan 8.380 nan 0.000 0.424 295 L N 0.551 121.817 121.223 0.072 0.000 2.083 295 L HA -0.118 4.222 4.340 0.000 0.000 0.209 295 L C 2.339 179.228 176.870 0.032 0.000 1.083 295 L CA 1.098 55.985 54.840 0.078 0.000 0.752 295 L CB -0.515 41.612 42.059 0.113 0.000 0.899 295 L HN 0.135 nan 8.230 nan 0.000 0.433 296 A N 0.128 122.961 122.820 0.023 0.000 1.877 296 A HA -0.199 4.121 4.320 0.000 0.000 0.216 296 A C 2.531 180.106 177.584 -0.014 0.000 1.186 296 A CA 1.810 53.849 52.037 0.002 0.000 0.620 296 A CB -0.730 18.273 19.000 0.006 0.000 0.822 296 A HN 0.404 nan 8.150 nan 0.000 0.443 297 A N -0.329 122.490 122.820 -0.001 0.000 1.972 297 A HA -0.088 4.233 4.320 0.000 0.000 0.219 297 A C 2.362 179.914 177.584 -0.053 0.000 1.169 297 A CA 2.385 54.424 52.037 0.004 0.000 0.635 297 A CB -1.334 17.696 19.000 0.051 0.000 0.810 297 A HN 0.824 nan 8.150 nan 0.000 0.446 298 T N -2.486 111.980 114.554 -0.147 0.000 3.035 298 T HA -0.028 4.322 4.350 0.000 0.000 0.268 298 T C 1.277 175.756 174.700 -0.368 0.000 1.109 298 T CA 1.481 63.278 62.100 -0.504 0.000 1.119 298 T CB -0.211 68.337 68.868 -0.534 0.000 0.900 298 T HN 0.620 nan 8.240 nan 0.000 0.503 299 E N 0.609 120.721 120.200 -0.147 0.000 2.472 299 E HA 0.163 4.513 4.350 0.000 0.000 0.196 299 E C 0.582 177.163 176.600 -0.031 0.000 1.033 299 E CA -0.159 56.194 56.400 -0.077 0.000 0.886 299 E CB 0.302 29.973 29.700 -0.050 0.000 0.944 299 E HN 0.686 nan 8.360 nan 0.000 0.492 300 E N 0.289 120.473 120.200 -0.027 0.000 2.416 300 E HA 0.220 4.570 4.350 0.000 0.000 0.254 300 E C 0.475 177.048 176.600 -0.045 0.000 1.241 300 E CA -0.151 56.233 56.400 -0.028 0.000 0.969 300 E CB 0.590 30.270 29.700 -0.032 0.000 0.999 300 E HN 0.125 nan 8.360 nan 0.000 0.481 301 G N 0.497 109.207 108.800 -0.150 0.000 2.583 301 G HA2 0.364 4.324 3.960 0.000 0.000 0.280 301 G HA3 0.364 4.324 3.960 0.000 0.000 0.280 301 G C -2.474 171.986 174.900 -0.735 0.000 1.376 301 G CA -1.084 43.798 45.100 -0.363 0.000 1.043 301 G HN 0.282 nan 8.290 nan 0.000 0.538 302 P HA 0.232 nan 4.420 nan 0.000 0.272 302 P C -0.238 177.121 177.300 0.098 0.000 1.230 302 P CA -0.221 62.677 63.100 -0.337 0.000 0.788 302 P CB 0.655 32.290 31.700 -0.108 0.000 0.949 303 L N 1.231 122.725 121.223 0.452 0.000 2.439 303 L HA 0.244 4.585 4.340 0.000 0.000 0.259 303 L C 1.153 178.165 176.870 0.237 0.000 1.129 303 L CA -0.806 54.234 54.840 0.333 0.000 0.803 303 L CB 0.222 42.461 42.059 0.300 0.000 1.161 303 L HN 0.295 nan 8.230 nan 0.000 0.462 304 E N 1.448 121.779 120.200 0.218 0.000 2.398 304 E HA 0.033 4.383 4.350 0.000 0.000 0.263 304 E C -1.663 174.954 176.600 0.028 0.000 1.046 304 E CA -1.452 54.983 56.400 0.059 0.000 0.908 304 E CB 0.560 30.179 29.700 -0.134 0.000 0.963 304 E HN 0.317 nan 8.360 nan 0.000 0.431 305 P HA -0.224 nan 4.420 nan 0.000 0.216 305 P C 1.037 178.343 177.300 0.010 0.000 1.154 305 P CA 2.161 65.273 63.100 0.019 0.000 0.865 305 P CB 0.166 31.879 31.700 0.022 0.000 0.789 306 A N -0.892 121.917 122.820 -0.020 0.000 1.933 306 A HA -0.162 4.158 4.320 0.000 0.000 0.218 306 A C 2.316 179.894 177.584 -0.010 0.000 1.175 306 A CA 1.879 53.901 52.037 -0.026 0.000 0.628 306 A CB -1.612 17.348 19.000 -0.067 0.000 0.814 306 A HN 0.070 nan 8.150 nan 0.000 0.444 307 V N -0.593 119.325 119.914 0.006 0.000 2.379 307 V HA -0.175 3.945 4.120 0.000 0.000 0.245 307 V C 2.547 178.728 176.094 0.146 0.000 1.044 307 V CA 1.677 64.006 62.300 0.048 0.000 1.036 307 V CB -0.649 31.265 31.823 0.151 0.000 0.664 307 V HN 0.357 nan 8.190 nan 0.000 0.453 308 V N 0.389 120.383 119.914 0.134 0.000 2.332 308 V HA -0.286 3.834 4.120 0.000 0.000 0.248 308 V C 2.604 178.837 176.094 0.232 0.000 1.055 308 V CA 2.369 64.770 62.300 0.169 0.000 1.038 308 V CB -0.630 31.132 31.823 -0.102 0.000 0.651 308 V HN 0.628 nan 8.190 nan 0.000 0.450 309 E N 0.864 121.141 120.200 0.128 0.000 2.106 309 E HA -0.157 4.194 4.350 0.000 0.000 0.192 309 E C 2.110 178.770 176.600 0.101 0.000 0.984 309 E CA 1.640 58.108 56.400 0.113 0.000 0.806 309 E CB -0.520 29.218 29.700 0.063 0.000 0.750 309 E HN 0.504 nan 8.360 nan 0.000 0.458 310 A N -0.321 122.525 122.820 0.044 0.000 1.933 310 A HA -0.127 4.193 4.320 0.000 0.000 0.218 310 A C 2.063 179.631 177.584 -0.025 0.000 1.175 310 A CA 1.383 53.397 52.037 -0.038 0.000 0.628 310 A CB -0.933 17.976 19.000 -0.151 0.000 0.814 310 A HN 0.357 nan 8.150 nan 0.000 0.444 311 F N 0.707 120.673 119.950 0.026 0.000 2.216 311 F HA -0.128 4.399 4.527 -0.000 0.000 0.300 311 F C 1.919 177.741 175.800 0.036 0.000 1.085 311 F CA 1.625 59.601 58.000 -0.039 0.000 1.326 311 F CB -0.289 38.636 39.000 -0.126 0.000 1.027 311 F HN 0.235 nan 8.300 nan 0.000 0.497 312 D N -0.543 120.042 120.400 0.308 0.000 2.149 312 D HA -0.135 4.505 4.640 0.000 0.000 0.201 312 D C 2.183 178.622 176.300 0.231 0.000 0.972 312 D CA 1.010 55.192 54.000 0.304 0.000 0.835 312 D CB -0.492 40.471 40.800 0.271 0.000 0.966 312 D HN 0.336 nan 8.370 nan 0.000 0.476 313 Q N 0.396 120.277 119.800 0.135 0.000 2.124 313 Q HA -0.035 4.305 4.340 0.000 0.000 0.202 313 Q C 2.176 178.203 176.000 0.045 0.000 0.977 313 Q CA 1.380 57.220 55.803 0.063 0.000 0.850 313 Q CB -0.099 28.654 28.738 0.026 0.000 0.901 313 Q HN 0.223 nan 8.270 nan 0.000 0.429 314 A N 1.236 124.099 122.820 0.072 0.000 1.877 314 A HA -0.203 4.117 4.320 0.000 0.000 0.216 314 A C 1.785 179.429 177.584 0.099 0.000 1.186 314 A CA 1.172 53.247 52.037 0.065 0.000 0.620 314 A CB -1.257 17.782 19.000 0.065 0.000 0.822 314 A HN 0.747 nan 8.150 nan 0.000 0.443 315 W N 1.225 122.516 121.300 -0.015 0.000 2.335 315 W HA -0.240 4.420 4.660 0.000 0.000 0.311 315 W C 1.495 178.013 176.519 -0.002 0.000 1.213 315 W CA 1.895 59.224 57.345 -0.027 0.000 1.274 315 W CB -0.439 29.014 29.460 -0.010 0.000 1.148 315 W HN 0.376 nan 8.180 nan 0.000 0.498 316 N N 0.707 119.248 118.700 -0.265 0.000 2.192 316 N HA -0.225 4.515 4.740 0.000 0.000 0.188 316 N C 1.789 177.118 175.510 -0.302 0.000 1.013 316 N CA 2.296 55.132 53.050 -0.357 0.000 0.863 316 N CB -0.926 37.487 38.487 -0.124 0.000 0.990 316 N HN 0.332 nan 8.380 nan 0.000 0.430 317 M N -0.189 119.292 119.600 -0.198 0.000 2.254 317 M HA -0.059 4.421 4.480 0.000 0.000 0.265 317 M C 1.728 177.931 176.300 -0.161 0.000 1.066 317 M CA 0.971 56.170 55.300 -0.168 0.000 1.123 317 M CB 0.170 32.710 32.600 -0.100 0.000 1.388 317 M HN 0.076 nan 8.290 nan 0.000 0.425 318 V N -4.222 115.547 119.914 -0.242 0.000 3.661 318 V HA 0.362 4.482 4.120 0.000 0.000 0.271 318 V C 2.092 177.912 176.094 -0.458 0.000 1.315 318 V CA 0.594 62.723 62.300 -0.286 0.000 1.072 318 V CB -0.859 30.816 31.823 -0.247 0.000 0.830 318 V HN 0.239 nan 8.190 nan 0.000 0.443 319 A N 2.263 124.640 122.820 -0.737 0.000 1.958 319 A HA -0.293 4.028 4.320 0.000 0.000 0.221 319 A C 2.201 179.565 177.584 -0.366 0.000 1.178 319 A CA 2.372 53.811 52.037 -0.996 0.000 0.642 319 A CB -1.186 17.089 19.000 -1.208 0.000 0.816 319 A HN 0.971 nan 8.150 nan 0.000 0.453 320 H N 0.025 118.933 119.070 -0.270 0.000 2.546 320 H HA 0.007 4.563 4.556 0.000 0.000 0.277 320 H C 0.781 176.079 175.328 -0.049 0.000 1.004 320 H CA 1.303 57.277 56.048 -0.123 0.000 1.231 320 H CB -0.245 29.451 29.762 -0.111 0.000 1.382 320 H HN 0.762 nan 8.280 nan 0.000 0.580 321 E N 0.018 119.901 120.200 -0.528 0.000 2.887 321 E HA 0.173 4.523 4.350 0.000 0.000 0.206 321 E C -0.416 176.108 176.600 -0.127 0.000 0.983 321 E CA -0.538 55.689 56.400 -0.289 0.000 1.141 321 E CB -0.694 28.797 29.700 -0.349 0.000 1.061 321 E HN 0.159 nan 8.360 nan 0.000 0.468 322 C N 3.653 122.916 119.300 -0.061 0.000 2.611 322 C HA 0.190 4.650 4.460 0.000 0.000 0.416 322 C C -1.661 173.360 174.990 0.052 0.000 1.366 322 C CA -1.176 57.893 59.018 0.086 0.000 1.761 322 C CB -0.048 27.855 27.740 0.271 0.000 2.619 322 C HN 0.420 nan 8.230 nan 0.000 0.606 323 P HA 0.161 nan 4.420 nan 0.000 0.275 323 P C -0.873 176.386 177.300 -0.067 0.000 1.228 323 P CA -0.078 62.990 63.100 -0.053 0.000 0.786 323 P CB 0.437 32.056 31.700 -0.135 0.000 0.927 324 N N 1.357 119.918 118.700 -0.232 0.000 2.497 324 N HA -0.008 4.732 4.740 0.000 0.000 0.268 324 N C 1.137 176.423 175.510 -0.374 0.000 1.171 324 N CA -0.093 52.628 53.050 -0.548 0.000 0.948 324 N CB -0.056 37.745 38.487 -1.143 0.000 1.069 324 N HN 0.515 nan 8.380 nan 0.000 0.460 325 Y N 1.225 121.397 120.300 -0.214 0.000 2.497 325 Y HA 0.073 4.623 4.550 0.000 0.000 0.292 325 Y C 0.141 176.124 175.900 0.139 0.000 1.137 325 Y CA -0.126 57.999 58.100 0.043 0.000 1.285 325 Y CB -0.544 38.021 38.460 0.176 0.000 0.991 325 Y HN 0.324 nan 8.280 nan 0.000 0.556 326 F N 0.302 120.086 119.950 -0.277 0.000 2.507 326 F HA 0.838 5.365 4.527 0.000 0.000 0.327 326 F C -0.071 175.694 175.800 -0.058 0.000 1.068 326 F CA -2.121 55.764 58.000 -0.190 0.000 0.965 326 F CB 1.240 39.996 39.000 -0.406 0.000 1.192 326 F HN -0.282 nan 8.300 nan 0.000 0.476 327 R N 0.000 120.610 120.500 0.183 0.000 2.786 327 R HA 0.000 4.340 4.340 0.000 0.000 0.208 327 R CA 0.000 56.195 56.100 0.158 0.000 0.921 327 R CB 0.000 30.376 30.300 0.126 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535