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 1h60_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAEKLFTPLK VGAVTAPNRV FMAPLTRLRS IEPGDIPTPL MGEYYRQRAS DATA SEQUENCE AGLIISEATQ ISAQAKGYAG APGLHSPEQI AAWKKITAGV HAEDGRIAVQ DATA SEQUENCE LWHTGRISHS SIQPGGQAPV SASALNANTR TSLRDENGNA IRVDTTTPRA DATA SEQUENCE LELDEIPGIV NDFRQAVANA REAGFDLVEL HSAHGYLLHQ FLSPSSNQRT DATA SEQUENCE DQYGGSVENR ARLVLEVVDA VCNEWSADRI GIRVSPIGTF QNVDNGPNEE DATA SEQUENCE ADALYLIEEL AKRGIAYLHM SETDLAGGKP YSEAFRQKVR ERFHGVIIGA DATA SEQUENCE GAYTAEKAED LIGKGLIDAV AFGRDYIANP DLVARLQKKA ELNPQRPESF DATA SEQUENCE YGGGAEGYTD YPSL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.740 174.600 0.233 0.000 1.055 1 S CA 0.000 58.239 58.200 0.065 0.000 1.107 1 S CB 0.000 63.202 63.200 0.004 0.000 0.593 2 A N 1.306 124.254 122.820 0.213 0.000 1.442 2 A HA -0.127 4.190 4.320 -0.006 0.000 0.185 2 A C 1.031 178.732 177.584 0.194 0.000 1.221 2 A CA 1.031 53.202 52.037 0.223 0.000 0.594 2 A CB -0.945 18.254 19.000 0.332 0.000 1.144 2 A HN 0.636 nan 8.150 nan 0.000 0.160 3 E N 1.530 121.785 120.200 0.092 0.000 2.070 3 E HA -0.216 4.131 4.350 -0.006 0.000 0.197 3 E C 1.450 178.076 176.600 0.044 0.000 1.004 3 E CA 2.167 58.608 56.400 0.067 0.000 0.805 3 E CB 0.006 29.727 29.700 0.034 0.000 0.744 3 E HN 0.765 nan 8.360 nan 0.000 0.451 4 K N -0.667 119.717 120.400 -0.028 0.000 2.440 4 K HA 0.244 4.561 4.320 -0.006 0.000 0.207 4 K C 1.695 178.190 176.600 -0.175 0.000 1.112 4 K CA -0.131 56.120 56.287 -0.060 0.000 1.036 4 K CB 0.493 32.959 32.500 -0.056 0.000 0.935 4 K HN -0.046 nan 8.250 nan 0.000 0.564 5 L N 0.142 121.137 121.223 -0.381 0.000 2.353 5 L HA -0.053 4.284 4.340 -0.006 0.000 0.220 5 L C 0.300 176.714 176.870 -0.761 0.000 1.133 5 L CA 1.166 55.596 54.840 -0.683 0.000 0.798 5 L CB -0.037 41.387 42.059 -1.058 0.000 0.922 5 L HN 0.155 nan 8.230 nan 0.000 0.445 6 F N -1.447 118.514 119.950 0.019 0.000 2.772 6 F HA 0.160 4.684 4.527 -0.006 0.000 0.302 6 F C 1.035 176.848 175.800 0.022 0.000 1.136 6 F CA -0.730 57.285 58.000 0.024 0.000 1.322 6 F CB -0.362 38.649 39.000 0.017 0.000 0.967 6 F HN -0.143 nan 8.300 nan 0.000 0.513 7 T N -1.942 112.657 114.554 0.075 0.000 2.925 7 T HA 0.617 4.964 4.350 -0.006 0.000 0.285 7 T C -2.862 171.865 174.700 0.045 0.000 1.021 7 T CA -2.724 59.412 62.100 0.059 0.000 1.042 7 T CB 2.342 71.227 68.868 0.028 0.000 1.037 7 T HN -0.265 nan 8.240 nan 0.000 0.481 8 P HA 0.499 nan 4.420 nan 0.000 0.272 8 P C -1.144 176.177 177.300 0.035 0.000 1.230 8 P CA -0.672 62.457 63.100 0.049 0.000 0.788 8 P CB 0.395 32.120 31.700 0.041 0.000 0.949 9 L N 0.636 121.888 121.223 0.049 0.000 2.505 9 L HA 0.400 4.737 4.340 -0.006 0.000 0.266 9 L C -0.688 176.212 176.870 0.051 0.000 0.954 9 L CA -0.623 54.244 54.840 0.044 0.000 0.852 9 L CB 1.823 43.915 42.059 0.055 0.000 1.282 9 L HN 0.121 nan 8.230 nan 0.000 0.403 10 K N 3.878 124.298 120.400 0.033 0.000 2.312 10 K HA 0.505 4.822 4.320 -0.006 0.000 0.287 10 K C -1.382 175.244 176.600 0.043 0.000 1.062 10 K CA -0.323 55.981 56.287 0.027 0.000 0.934 10 K CB 0.847 33.354 32.500 0.011 0.000 1.027 10 K HN 0.541 nan 8.250 nan 0.000 0.478 11 V N 4.941 124.882 119.914 0.045 0.000 2.284 11 V HA 0.226 4.343 4.120 -0.006 0.000 0.274 11 V C 0.998 177.119 176.094 0.046 0.000 1.023 11 V CA -0.085 62.258 62.300 0.072 0.000 0.808 11 V CB 0.259 32.126 31.823 0.072 0.000 1.035 11 V HN 1.185 nan 8.190 nan 0.000 0.445 12 G N 4.885 113.708 108.800 0.037 0.000 2.685 12 G HA2 -0.297 3.659 3.960 -0.006 0.000 0.329 12 G HA3 -0.297 3.659 3.960 -0.006 0.000 0.329 12 G C 1.187 176.059 174.900 -0.046 0.000 1.271 12 G CA 0.901 45.989 45.100 -0.020 0.000 1.003 12 G HN 1.414 nan 8.290 nan 0.000 0.549 13 A N -0.194 122.575 122.820 -0.084 0.000 2.209 13 A HA 0.501 4.818 4.320 -0.006 0.000 0.212 13 A C 1.384 178.939 177.584 -0.049 0.000 1.158 13 A CA 2.448 54.437 52.037 -0.079 0.000 0.742 13 A CB -0.727 18.198 19.000 -0.126 0.000 0.790 13 A HN 2.170 nan 8.150 nan 0.000 0.472 14 V N -4.931 114.960 119.914 -0.038 0.000 3.158 14 V HA 0.786 4.903 4.120 -0.006 0.000 0.315 14 V C -0.420 175.665 176.094 -0.014 0.000 1.148 14 V CA -0.646 61.638 62.300 -0.027 0.000 1.042 14 V CB 1.526 33.330 31.823 -0.031 0.000 1.101 14 V HN -0.045 nan 8.190 nan 0.000 0.448 15 T N 1.991 116.539 114.554 -0.010 0.000 2.786 15 T HA 0.762 5.108 4.350 -0.006 0.000 0.283 15 T C -0.031 174.675 174.700 0.009 0.000 0.992 15 T CA 0.184 62.288 62.100 0.006 0.000 0.954 15 T CB 1.078 69.951 68.868 0.009 0.000 0.934 15 T HN 1.313 nan 8.240 nan 0.000 0.440 16 A N 5.180 128.017 122.820 0.029 0.000 2.363 16 A HA 0.554 4.871 4.320 -0.006 0.000 0.270 16 A C -1.295 176.335 177.584 0.078 0.000 1.121 16 A CA -1.401 50.666 52.037 0.050 0.000 0.800 16 A CB 0.322 19.403 19.000 0.136 0.000 1.052 16 A HN 0.550 nan 8.150 nan 0.000 0.493 17 P HA 0.027 nan 4.420 nan 0.000 0.249 17 P C -0.452 176.918 177.300 0.117 0.000 1.229 17 P CA 0.613 63.764 63.100 0.084 0.000 0.788 17 P CB -0.116 31.628 31.700 0.074 0.000 1.072 18 N N -1.604 117.186 118.700 0.150 0.000 3.020 18 N HA 0.292 5.029 4.740 -0.006 0.000 0.248 18 N C -0.218 175.391 175.510 0.165 0.000 1.480 18 N CA -0.962 52.178 53.050 0.149 0.000 0.874 18 N CB 0.521 39.138 38.487 0.216 0.000 1.433 18 N HN -0.407 nan 8.380 nan 0.000 0.530 19 R N -0.559 119.942 120.500 0.001 0.000 2.546 19 R HA 0.359 4.696 4.340 -0.006 0.000 0.320 19 R C -0.655 175.481 176.300 -0.274 0.000 1.021 19 R CA -0.219 55.746 56.100 -0.224 0.000 1.088 19 R CB 0.500 30.617 30.300 -0.305 0.000 1.278 19 R HN 0.334 nan 8.270 nan 0.000 0.557 20 V N 2.985 122.954 119.914 0.091 0.000 2.284 20 V HA 0.246 4.362 4.120 -0.006 0.000 0.260 20 V C -0.436 175.990 176.094 0.553 0.000 1.084 20 V CA -0.242 62.240 62.300 0.303 0.000 0.894 20 V CB -0.076 31.932 31.823 0.308 0.000 1.119 20 V HN 0.040 nan 8.190 nan 0.000 0.484 21 F N 3.343 123.354 119.950 0.102 0.000 2.403 21 F HA 0.563 5.087 4.527 -0.006 0.000 0.326 21 F C 0.362 176.192 175.800 0.049 0.000 1.081 21 F CA -2.070 55.920 58.000 -0.017 0.000 1.041 21 F CB 1.663 40.533 39.000 -0.216 0.000 1.234 21 F HN 0.333 nan 8.300 nan 0.000 0.503 22 M N 2.546 122.099 119.600 -0.078 0.000 2.080 22 M HA 0.596 5.072 4.480 -0.006 0.000 0.350 22 M C -0.391 175.872 176.300 -0.060 0.000 1.173 22 M CA -0.430 54.671 55.300 -0.333 0.000 1.052 22 M CB 0.629 32.706 32.600 -0.872 0.000 1.577 22 M HN 0.672 nan 8.290 nan 0.000 0.455 23 A N 7.274 130.138 122.820 0.072 0.000 2.406 23 A HA 0.555 4.871 4.320 -0.006 0.000 0.243 23 A C -2.489 175.135 177.584 0.067 0.000 1.082 23 A CA -1.203 50.898 52.037 0.107 0.000 0.786 23 A CB -0.578 18.502 19.000 0.133 0.000 1.029 23 A HN 0.644 nan 8.150 nan 0.000 0.495 24 P HA 0.286 nan 4.420 nan 0.000 0.271 24 P C -1.164 176.153 177.300 0.028 0.000 1.220 24 P CA 0.497 63.601 63.100 0.007 0.000 0.768 24 P CB 0.357 31.999 31.700 -0.097 0.000 0.848 25 L N 3.025 124.285 121.223 0.061 0.000 2.471 25 L HA 0.244 4.581 4.340 -0.006 0.000 0.263 25 L C 0.427 177.331 176.870 0.056 0.000 0.985 25 L CA -0.435 54.438 54.840 0.056 0.000 0.868 25 L CB 1.549 43.643 42.059 0.058 0.000 1.203 25 L HN 0.195 nan 8.230 nan 0.000 0.429 26 T N 3.078 117.652 114.554 0.033 0.000 2.831 26 T HA 0.091 4.437 4.350 -0.006 0.000 0.291 26 T C 1.054 175.816 174.700 0.104 0.000 0.981 26 T CA 0.080 62.207 62.100 0.046 0.000 1.174 26 T CB 0.408 69.293 68.868 0.029 0.000 0.929 26 T HN 0.430 nan 8.240 nan 0.000 0.532 27 R N 2.164 122.695 120.500 0.051 0.000 2.487 27 R HA 0.241 4.578 4.340 -0.006 0.000 0.272 27 R C 0.714 177.007 176.300 -0.012 0.000 0.928 27 R CA -0.213 55.864 56.100 -0.038 0.000 1.077 27 R CB -0.218 29.963 30.300 -0.197 0.000 1.265 27 R HN 0.708 nan 8.270 nan 0.000 0.537 28 L N 1.563 122.819 121.223 0.056 0.000 3.660 28 L HA -0.284 4.052 4.340 -0.006 0.000 0.440 28 L C 0.388 177.246 176.870 -0.021 0.000 1.262 28 L CA 0.647 55.533 54.840 0.077 0.000 0.837 28 L CB -1.142 41.022 42.059 0.175 0.000 1.689 28 L HN 0.143 nan 8.230 nan 0.000 0.890 29 R N -1.298 119.130 120.500 -0.121 0.000 2.577 29 R HA 0.246 4.582 4.340 -0.006 0.000 0.344 29 R C 0.701 176.926 176.300 -0.125 0.000 1.037 29 R CA -0.150 55.834 56.100 -0.192 0.000 1.102 29 R CB 0.813 30.835 30.300 -0.463 0.000 1.313 29 R HN 0.263 nan 8.270 nan 0.000 0.561 30 S N 0.732 116.397 115.700 -0.059 0.000 2.624 30 S HA 0.278 4.744 4.470 -0.006 0.000 0.263 30 S C 0.524 175.102 174.600 -0.037 0.000 1.287 30 S CA -0.418 57.751 58.200 -0.053 0.000 0.990 30 S CB 1.118 64.306 63.200 -0.020 0.000 0.950 30 S HN 0.122 nan 8.310 nan 0.000 0.561 31 I N 1.659 122.202 120.570 -0.045 0.000 2.496 31 I HA 0.150 4.316 4.170 -0.006 0.000 0.285 31 I C 0.429 176.540 176.117 -0.009 0.000 1.080 31 I CA 0.337 61.620 61.300 -0.029 0.000 1.404 31 I CB 0.516 38.494 38.000 -0.038 0.000 1.403 31 I HN 0.589 nan 8.210 nan 0.000 0.539 32 E N 6.845 127.045 120.200 0.000 0.000 2.238 32 E HA 0.437 4.784 4.350 -0.006 0.000 0.267 32 E C -2.195 174.410 176.600 0.007 0.000 0.887 32 E CA -1.753 54.655 56.400 0.012 0.000 0.769 32 E CB 1.309 31.023 29.700 0.023 0.000 1.187 32 E HN 0.426 nan 8.360 nan 0.000 0.416 33 P HA 0.242 nan 4.420 nan 0.000 0.274 33 P C 0.439 177.748 177.300 0.015 0.000 1.231 33 P CA -0.114 62.997 63.100 0.018 0.000 0.790 33 P CB 0.999 32.709 31.700 0.017 0.000 0.951 34 G N 0.617 109.433 108.800 0.028 0.000 2.231 34 G HA2 -0.191 3.766 3.960 -0.006 0.000 0.206 34 G HA3 -0.191 3.766 3.960 -0.006 0.000 0.206 34 G C -0.057 174.850 174.900 0.013 0.000 0.996 34 G CA 0.070 45.182 45.100 0.019 0.000 0.645 34 G HN 0.574 nan 8.290 nan 0.000 0.498 35 D N -0.005 120.411 120.400 0.028 0.000 2.689 35 D HA -0.168 4.469 4.640 -0.006 0.000 0.237 35 D C 0.540 176.833 176.300 -0.011 0.000 1.148 35 D CA 1.577 55.601 54.000 0.041 0.000 0.656 35 D CB -1.557 39.306 40.800 0.105 0.000 1.050 35 D HN 0.776 nan 8.370 nan 0.000 0.426 36 I N -0.093 120.445 120.570 -0.053 0.000 2.331 36 I HA 0.251 4.418 4.170 -0.006 0.000 0.292 36 I C -1.975 174.029 176.117 -0.189 0.000 0.998 36 I CA -2.053 59.175 61.300 -0.120 0.000 1.267 36 I CB 1.228 39.172 38.000 -0.093 0.000 1.386 36 I HN -0.331 nan 8.210 nan 0.000 0.476 37 P HA 0.039 nan 4.420 nan 0.000 0.267 37 P C -0.317 176.828 177.300 -0.259 0.000 1.200 37 P CA 0.005 62.834 63.100 -0.451 0.000 0.772 37 P CB 0.498 31.595 31.700 -1.005 0.000 0.855 38 T N -0.947 113.508 114.554 -0.164 0.000 2.932 38 T HA 0.460 4.806 4.350 -0.006 0.000 0.289 38 T C -2.153 172.528 174.700 -0.032 0.000 1.039 38 T CA -2.336 59.716 62.100 -0.080 0.000 1.024 38 T CB 1.244 70.083 68.868 -0.049 0.000 1.090 38 T HN 0.048 nan 8.240 nan 0.000 0.496 39 P HA -0.051 nan 4.420 nan 0.000 0.216 39 P C 1.614 178.950 177.300 0.059 0.000 1.150 39 P CA 0.349 63.460 63.100 0.018 0.000 0.837 39 P CB 0.000 31.707 31.700 0.011 0.000 0.786 40 L N -1.544 119.723 121.223 0.073 0.000 2.046 40 L HA -0.125 4.212 4.340 -0.006 0.000 0.208 40 L C 2.289 179.301 176.870 0.236 0.000 1.077 40 L CA 1.909 56.835 54.840 0.143 0.000 0.747 40 L CB -0.960 41.183 42.059 0.140 0.000 0.896 40 L HN -0.112 nan 8.230 nan 0.000 0.432 41 M N -1.033 118.702 119.600 0.225 0.000 2.117 41 M HA -0.129 4.348 4.480 -0.006 0.000 0.262 41 M C 2.164 178.654 176.300 0.317 0.000 1.065 41 M CA 1.738 57.213 55.300 0.290 0.000 1.114 41 M CB -1.036 31.672 32.600 0.180 0.000 1.361 41 M HN 0.453 nan 8.290 nan 0.000 0.408 42 G N -0.150 108.778 108.800 0.213 0.000 2.440 42 G HA2 -0.265 3.692 3.960 -0.006 0.000 0.218 42 G HA3 -0.265 3.692 3.960 -0.006 0.000 0.218 42 G C 1.343 176.343 174.900 0.167 0.000 1.154 42 G CA 1.196 46.418 45.100 0.203 0.000 0.767 42 G HN 0.557 nan 8.290 nan 0.000 0.552 43 E N -0.611 119.659 120.200 0.116 0.000 2.051 43 E HA -0.216 4.130 4.350 -0.006 0.000 0.192 43 E C 2.097 178.719 176.600 0.037 0.000 0.991 43 E CA 1.037 57.478 56.400 0.068 0.000 0.799 43 E CB -0.360 29.375 29.700 0.058 0.000 0.748 43 E HN 0.530 nan 8.360 nan 0.000 0.449 44 Y N -0.048 120.140 120.300 -0.186 0.000 2.165 44 Y HA -0.302 4.245 4.550 -0.005 0.000 0.286 44 Y C 1.693 177.422 175.900 -0.285 0.000 1.155 44 Y CA 1.987 59.841 58.100 -0.410 0.000 1.164 44 Y CB -0.442 37.470 38.460 -0.915 0.000 0.978 44 Y HN 0.134 nan 8.280 nan 0.000 0.513 45 Y N 0.084 120.341 120.300 -0.072 0.000 2.263 45 Y HA -0.103 4.443 4.550 -0.006 0.000 0.292 45 Y C 2.822 178.631 175.900 -0.151 0.000 1.130 45 Y CA 1.694 59.694 58.100 -0.167 0.000 1.179 45 Y CB -0.642 37.834 38.460 0.027 0.000 0.998 45 Y HN 0.053 nan 8.280 nan 0.000 0.532 46 R N 0.363 120.902 120.500 0.066 0.000 2.096 46 R HA -0.202 4.134 4.340 -0.006 0.000 0.235 46 R C 2.032 178.318 176.300 -0.022 0.000 1.127 46 R CA 1.595 57.705 56.100 0.016 0.000 0.968 46 R CB -0.160 30.154 30.300 0.024 0.000 0.861 46 R HN 0.430 nan 8.270 nan 0.000 0.440 47 Q N -0.433 119.332 119.800 -0.058 0.000 2.234 47 Q HA -0.149 4.187 4.340 -0.006 0.000 0.206 47 Q C 1.251 177.216 176.000 -0.058 0.000 0.980 47 Q CA 1.357 57.124 55.803 -0.061 0.000 0.869 47 Q CB 0.133 28.818 28.738 -0.089 0.000 0.912 47 Q HN 0.267 nan 8.270 nan 0.000 0.436 48 R N -0.780 119.658 120.500 -0.105 0.000 2.466 48 R HA 0.240 4.576 4.340 -0.006 0.000 0.279 48 R C 1.289 177.567 176.300 -0.038 0.000 0.976 48 R CA 0.155 56.215 56.100 -0.067 0.000 1.081 48 R CB 0.493 30.651 30.300 -0.237 0.000 1.215 48 R HN 0.072 nan 8.270 nan 0.000 0.546 49 A N 0.798 123.605 122.820 -0.021 0.000 2.168 49 A HA -0.103 4.214 4.320 -0.006 0.000 0.215 49 A C 1.934 179.525 177.584 0.012 0.000 1.152 49 A CA 1.285 53.312 52.037 -0.016 0.000 0.716 49 A CB -0.182 18.812 19.000 -0.010 0.000 0.794 49 A HN 0.339 nan 8.150 nan 0.000 0.465 50 S N -0.201 115.526 115.700 0.046 0.000 2.561 50 S HA 0.412 4.878 4.470 -0.006 0.000 0.225 50 S C 1.027 175.696 174.600 0.115 0.000 0.977 50 S CA 0.275 58.519 58.200 0.072 0.000 0.926 50 S CB -0.720 62.525 63.200 0.075 0.000 0.769 50 S HN 0.875 nan 8.310 nan 0.000 0.533 51 A N 1.286 124.177 122.820 0.118 0.000 2.555 51 A HA 0.516 4.832 4.320 -0.006 0.000 0.233 51 A C 1.652 179.276 177.584 0.067 0.000 1.060 51 A CA 0.160 52.282 52.037 0.141 0.000 0.759 51 A CB -0.526 18.422 19.000 -0.088 0.000 0.995 51 A HN 0.438 nan 8.150 nan 0.000 0.506 52 G N 0.319 109.220 108.800 0.168 0.000 2.469 52 G HA2 0.119 4.076 3.960 -0.006 0.000 0.219 52 G HA3 0.119 4.076 3.960 -0.006 0.000 0.219 52 G C 0.344 175.078 174.900 -0.277 0.000 1.150 52 G CA 1.692 46.867 45.100 0.124 0.000 0.763 52 G HN 1.206 nan 8.290 nan 0.000 0.561 53 L N -0.589 120.287 121.223 -0.578 0.000 2.526 53 L HA 0.540 4.876 4.340 -0.006 0.000 0.263 53 L C -1.158 175.425 176.870 -0.478 0.000 0.943 53 L CA -0.818 53.578 54.840 -0.739 0.000 0.859 53 L CB 1.854 43.051 42.059 -1.435 0.000 1.313 53 L HN 0.023 nan 8.230 nan 0.000 0.406 54 I N 5.617 126.005 120.570 -0.304 0.000 2.395 54 I HA 0.368 4.534 4.170 -0.006 0.000 0.289 54 I C -0.337 175.673 176.117 -0.178 0.000 1.023 54 I CA -0.241 60.922 61.300 -0.228 0.000 1.350 54 I CB 1.092 39.008 38.000 -0.140 0.000 1.409 54 I HN 0.492 nan 8.210 nan 0.000 0.507 55 I N 5.775 126.270 120.570 -0.126 0.000 2.339 55 I HA 0.178 4.344 4.170 -0.006 0.000 0.290 55 I C 0.667 176.769 176.117 -0.025 0.000 0.994 55 I CA -0.354 60.901 61.300 -0.076 0.000 1.191 55 I CB 1.584 39.573 38.000 -0.019 0.000 1.343 55 I HN 0.624 nan 8.210 nan 0.000 0.458 56 S N 5.166 120.810 115.700 -0.093 0.000 2.600 56 S HA 0.129 4.595 4.470 -0.006 0.000 0.265 56 S C 0.216 174.839 174.600 0.038 0.000 1.325 56 S CA -0.791 57.409 58.200 -0.001 0.000 1.002 56 S CB 0.641 63.701 63.200 -0.232 0.000 0.921 56 S HN 0.701 nan 8.310 nan 0.000 0.554 57 E N 1.041 121.381 120.200 0.234 0.000 2.508 57 E HA 0.191 4.537 4.350 -0.006 0.000 0.266 57 E C 0.270 176.763 176.600 -0.178 0.000 1.010 57 E CA -0.173 56.268 56.400 0.068 0.000 0.955 57 E CB 0.116 29.933 29.700 0.195 0.000 0.946 57 E HN 0.845 nan 8.360 nan 0.000 0.454 58 A N 3.377 125.908 122.820 -0.482 0.000 2.540 58 A HA 0.178 4.495 4.320 -0.006 0.000 0.239 58 A C -0.115 176.975 177.584 -0.823 0.000 1.061 58 A CA 0.265 51.719 52.037 -0.973 0.000 0.758 58 A CB 0.205 18.012 19.000 -1.989 0.000 0.991 58 A HN 0.611 nan 8.150 nan 0.000 0.502 59 T N 3.022 117.232 114.554 -0.574 0.000 2.881 59 T HA 0.409 4.756 4.350 -0.006 0.000 0.290 59 T C -0.449 174.364 174.700 0.190 0.000 1.000 59 T CA -0.349 61.711 62.100 -0.068 0.000 0.978 59 T CB 1.332 70.159 68.868 -0.068 0.000 0.997 59 T HN 0.705 nan 8.240 nan 0.000 0.443 60 Q N 1.938 121.985 119.800 0.413 0.000 2.311 60 Q HA 0.216 4.552 4.340 -0.006 0.000 0.272 60 Q C 1.580 177.718 176.000 0.230 0.000 1.012 60 Q CA -0.031 55.998 55.803 0.377 0.000 0.891 60 Q CB 0.387 29.317 28.738 0.320 0.000 1.201 60 Q HN 0.774 nan 8.270 nan 0.000 0.391 61 I N -1.342 119.255 120.570 0.045 0.000 2.928 61 I HA 0.061 4.227 4.170 -0.006 0.000 0.266 61 I C 0.269 176.350 176.117 -0.060 0.000 1.234 61 I CA 0.195 61.458 61.300 -0.062 0.000 1.483 61 I CB 0.139 37.913 38.000 -0.376 0.000 1.097 61 I HN 0.444 nan 8.210 nan 0.000 0.455 62 S N -0.661 114.927 115.700 -0.186 0.000 2.615 62 S HA 0.716 5.182 4.470 -0.006 0.000 0.269 62 S C 0.466 174.635 174.600 -0.718 0.000 1.161 62 S CA -0.350 57.543 58.200 -0.513 0.000 0.817 62 S CB 1.454 64.471 63.200 -0.305 0.000 1.131 62 S HN 0.110 nan 8.310 nan 0.000 0.467 63 A N 0.562 122.876 122.820 -0.843 0.000 1.930 63 A HA -0.072 4.245 4.320 -0.006 0.000 0.217 63 A C 2.094 179.532 177.584 -0.244 0.000 1.175 63 A CA 1.830 53.631 52.037 -0.393 0.000 0.627 63 A CB -1.175 17.695 19.000 -0.218 0.000 0.815 63 A HN 0.894 nan 8.150 nan 0.000 0.443 64 Q N -0.420 119.235 119.800 -0.242 0.000 2.181 64 Q HA -0.177 4.160 4.340 -0.006 0.000 0.205 64 Q C 2.020 177.776 176.000 -0.407 0.000 0.980 64 Q CA 1.499 57.187 55.803 -0.192 0.000 0.862 64 Q CB -0.330 28.371 28.738 -0.061 0.000 0.905 64 Q HN 0.625 nan 8.270 nan 0.000 0.429 65 A N 0.960 123.397 122.820 -0.637 0.000 2.121 65 A HA -0.094 4.223 4.320 -0.006 0.000 0.218 65 A C 1.051 178.292 177.584 -0.571 0.000 1.154 65 A CA 0.412 51.831 52.037 -1.029 0.000 0.679 65 A CB -0.307 18.294 19.000 -0.664 0.000 0.795 65 A HN 0.273 nan 8.150 nan 0.000 0.458 66 K N -0.119 120.101 120.400 -0.301 0.000 2.451 66 K HA 0.249 4.566 4.320 -0.006 0.000 0.280 66 K C 0.845 177.328 176.600 -0.196 0.000 1.020 66 K CA 0.610 56.808 56.287 -0.149 0.000 1.008 66 K CB 0.320 32.808 32.500 -0.020 0.000 0.917 66 K HN 0.144 nan 8.250 nan 0.000 0.478 67 G N 3.281 111.962 108.800 -0.199 0.000 3.314 67 G HA2 0.099 4.056 3.960 -0.006 0.000 0.230 67 G HA3 0.099 4.056 3.960 -0.006 0.000 0.230 67 G C -0.968 173.697 174.900 -0.391 0.000 1.058 67 G CA -0.034 44.887 45.100 -0.299 0.000 0.926 67 G HN 0.523 nan 8.290 nan 0.000 0.564 68 Y N 0.820 121.119 120.300 -0.002 0.000 2.391 68 Y HA 0.675 5.223 4.550 -0.004 0.000 0.341 68 Y C 0.371 176.320 175.900 0.083 0.000 0.965 68 Y CA -1.509 56.634 58.100 0.071 0.000 1.067 68 Y CB 1.954 40.515 38.460 0.168 0.000 1.199 68 Y HN 0.120 nan 8.280 nan 0.000 0.450 69 A N 1.642 124.569 122.820 0.178 0.000 2.488 69 A HA 0.476 4.792 4.320 -0.006 0.000 0.249 69 A C 1.275 178.952 177.584 0.154 0.000 1.083 69 A CA 0.840 52.955 52.037 0.130 0.000 0.768 69 A CB -0.772 18.269 19.000 0.069 0.000 1.017 69 A HN 1.597 nan 8.150 nan 0.000 0.496 70 G N 0.804 109.681 108.800 0.128 0.000 2.194 70 G HA2 0.165 4.121 3.960 -0.006 0.000 0.236 70 G HA3 0.165 4.121 3.960 -0.006 0.000 0.236 70 G C 0.536 175.516 174.900 0.134 0.000 0.987 70 G CA 0.225 45.386 45.100 0.102 0.000 0.635 70 G HN 2.135 nan 8.290 nan 0.000 0.520 71 A N 1.879 124.830 122.820 0.218 0.000 2.401 71 A HA 0.718 5.034 4.320 -0.006 0.000 0.259 71 A C -1.307 176.424 177.584 0.245 0.000 1.103 71 A CA -0.710 51.487 52.037 0.267 0.000 0.789 71 A CB 0.660 19.942 19.000 0.469 0.000 1.035 71 A HN 0.256 nan 8.150 nan 0.000 0.491 72 P HA 0.387 nan 4.420 nan 0.000 0.276 72 P C 0.178 177.672 177.300 0.322 0.000 1.244 72 P CA 0.060 63.303 63.100 0.237 0.000 0.801 72 P CB 1.336 33.200 31.700 0.274 0.000 1.006 73 G N 0.229 109.187 108.800 0.264 0.000 2.597 73 G HA2 0.530 4.487 3.960 -0.006 0.000 0.317 73 G HA3 0.530 4.487 3.960 -0.006 0.000 0.317 73 G C -1.214 173.855 174.900 0.281 0.000 1.230 73 G CA -0.528 44.718 45.100 0.243 0.000 0.996 73 G HN 0.484 nan 8.290 nan 0.000 0.490 74 L N 0.022 121.357 121.223 0.187 0.000 3.186 74 L HA 0.388 4.724 4.340 -0.006 0.000 0.317 74 L C 0.645 177.584 176.870 0.114 0.000 1.296 74 L CA -0.544 54.391 54.840 0.158 0.000 0.870 74 L CB -0.512 41.571 42.059 0.041 0.000 1.302 74 L HN 0.816 nan 8.230 nan 0.000 0.590 75 H N -3.285 115.848 119.070 0.106 0.000 3.205 75 H HA 0.525 5.080 4.556 -0.002 0.000 0.252 75 H C 0.673 176.037 175.328 0.060 0.000 1.015 75 H CA 0.356 56.440 56.048 0.059 0.000 1.192 75 H CB 0.049 29.829 29.762 0.031 0.000 1.474 75 H HN 0.221 nan 8.280 nan 0.000 0.484 76 S N 0.184 115.780 115.700 -0.173 0.000 2.638 76 S HA 0.345 4.812 4.470 -0.006 0.000 0.298 76 S C -1.862 172.732 174.600 -0.011 0.000 1.111 76 S CA -1.528 56.645 58.200 -0.045 0.000 1.027 76 S CB 2.505 65.655 63.200 -0.084 0.000 1.064 76 S HN -0.109 nan 8.310 nan 0.000 0.525 77 P HA -0.067 nan 4.420 nan 0.000 0.215 77 P C 0.936 178.242 177.300 0.009 0.000 1.153 77 P CA 1.263 64.373 63.100 0.016 0.000 0.853 77 P CB 0.002 31.711 31.700 0.014 0.000 0.788 78 E N -0.443 119.752 120.200 -0.007 0.000 2.077 78 E HA -0.195 4.152 4.350 -0.006 0.000 0.193 78 E C 2.198 178.781 176.600 -0.028 0.000 0.989 78 E CA 1.233 57.621 56.400 -0.019 0.000 0.800 78 E CB -0.691 28.994 29.700 -0.026 0.000 0.746 78 E HN 0.381 nan 8.360 nan 0.000 0.452 79 Q N -0.009 119.773 119.800 -0.031 0.000 2.046 79 Q HA -0.085 4.252 4.340 -0.006 0.000 0.200 79 Q C 2.260 178.345 176.000 0.142 0.000 0.975 79 Q CA 1.120 56.923 55.803 0.001 0.000 0.836 79 Q CB -0.128 28.609 28.738 -0.002 0.000 0.896 79 Q HN 0.318 nan 8.270 nan 0.000 0.428 80 I N 0.653 121.309 120.570 0.144 0.000 2.208 80 I HA -0.313 3.854 4.170 -0.006 0.000 0.245 80 I C 2.370 178.565 176.117 0.131 0.000 1.097 80 I CA 1.102 62.510 61.300 0.180 0.000 1.363 80 I CB -0.421 37.639 38.000 0.100 0.000 1.051 80 I HN 0.193 nan 8.210 nan 0.000 0.413 81 A N 0.544 123.400 122.820 0.059 0.000 1.969 81 A HA -0.075 4.241 4.320 -0.006 0.000 0.218 81 A C 2.515 180.107 177.584 0.014 0.000 1.169 81 A CA 1.649 53.703 52.037 0.029 0.000 0.635 81 A CB -0.641 18.363 19.000 0.007 0.000 0.810 81 A HN 0.439 nan 8.150 nan 0.000 0.445 82 A N -1.449 121.359 122.820 -0.021 0.000 1.897 82 A HA -0.109 4.208 4.320 -0.006 0.000 0.215 82 A C 2.002 179.543 177.584 -0.071 0.000 1.181 82 A CA 1.120 53.099 52.037 -0.097 0.000 0.620 82 A CB -0.863 18.012 19.000 -0.209 0.000 0.821 82 A HN 0.742 nan 8.150 nan 0.000 0.443 83 W N 0.247 121.543 121.300 -0.007 0.000 2.363 83 W HA -0.093 4.562 4.660 -0.008 0.000 0.296 83 W C 2.305 178.719 176.519 -0.176 0.000 1.212 83 W CA 1.236 58.553 57.345 -0.046 0.000 1.260 83 W CB 0.066 29.569 29.460 0.072 0.000 1.131 83 W HN 0.235 nan 8.180 nan 0.000 0.530 84 K N 0.484 120.946 120.400 0.103 0.000 2.103 84 K HA -0.201 4.115 4.320 -0.006 0.000 0.207 84 K C 1.776 178.360 176.600 -0.025 0.000 1.048 84 K CA 1.460 57.744 56.287 -0.005 0.000 0.930 84 K CB -0.214 32.292 32.500 0.009 0.000 0.716 84 K HN 0.166 nan 8.250 nan 0.000 0.444 85 K N 0.443 120.839 120.400 -0.007 0.000 2.103 85 K HA -0.044 4.273 4.320 -0.006 0.000 0.204 85 K C 2.074 178.661 176.600 -0.020 0.000 1.052 85 K CA 0.972 57.251 56.287 -0.015 0.000 0.945 85 K CB -0.021 32.471 32.500 -0.014 0.000 0.722 85 K HN 0.138 nan 8.250 nan 0.000 0.443 86 I N 1.311 121.879 120.570 -0.004 0.000 2.252 86 I HA -0.244 3.923 4.170 -0.006 0.000 0.245 86 I C 2.688 178.739 176.117 -0.111 0.000 1.102 86 I CA 1.581 62.891 61.300 0.018 0.000 1.385 86 I CB -0.771 37.316 38.000 0.145 0.000 1.064 86 I HN 0.312 nan 8.210 nan 0.000 0.414 87 T N -0.687 113.723 114.554 -0.241 0.000 2.867 87 T HA -0.034 4.313 4.350 -0.006 0.000 0.268 87 T C 2.007 176.473 174.700 -0.391 0.000 1.057 87 T CA 0.904 62.716 62.100 -0.479 0.000 1.136 87 T CB -0.361 68.131 68.868 -0.627 0.000 0.874 87 T HN 0.313 nan 8.240 nan 0.000 0.466 88 A N 1.740 124.473 122.820 -0.146 0.000 1.933 88 A HA 0.245 4.562 4.320 -0.006 0.000 0.218 88 A C 2.698 180.257 177.584 -0.042 0.000 1.175 88 A CA 1.638 53.656 52.037 -0.032 0.000 0.628 88 A CB -1.591 17.409 19.000 -0.001 0.000 0.814 88 A HN 0.622 nan 8.150 nan 0.000 0.444 89 G N -0.614 108.149 108.800 -0.061 0.000 2.418 89 G HA2 -0.097 3.859 3.960 -0.006 0.000 0.217 89 G HA3 -0.097 3.859 3.960 -0.006 0.000 0.217 89 G C 1.506 176.377 174.900 -0.049 0.000 1.158 89 G CA 1.195 46.277 45.100 -0.030 0.000 0.771 89 G HN 0.307 nan 8.290 nan 0.000 0.545 90 V N 0.484 120.318 119.914 -0.134 0.000 2.343 90 V HA -0.195 3.921 4.120 -0.006 0.000 0.247 90 V C 2.418 178.454 176.094 -0.097 0.000 1.051 90 V CA 2.191 64.400 62.300 -0.151 0.000 1.036 90 V CB -0.823 30.841 31.823 -0.264 0.000 0.654 90 V HN 0.551 nan 8.190 nan 0.000 0.451 91 H N -0.110 118.940 119.070 -0.032 0.000 2.421 91 H HA -0.051 4.502 4.556 -0.006 0.000 0.298 91 H C 2.277 177.596 175.328 -0.016 0.000 1.087 91 H CA 1.029 57.061 56.048 -0.027 0.000 1.330 91 H CB -0.105 29.638 29.762 -0.033 0.000 1.388 91 H HN 0.469 nan 8.280 nan 0.000 0.526 92 A N 0.926 123.800 122.820 0.091 0.000 2.019 92 A HA -0.141 4.175 4.320 -0.006 0.000 0.219 92 A C 1.724 179.332 177.584 0.039 0.000 1.164 92 A CA 1.353 53.422 52.037 0.052 0.000 0.644 92 A CB 0.057 19.076 19.000 0.031 0.000 0.805 92 A HN 0.291 nan 8.150 nan 0.000 0.449 93 E N -0.163 120.057 120.200 0.034 0.000 2.444 93 E HA 0.086 4.433 4.350 -0.006 0.000 0.191 93 E C -0.615 176.005 176.600 0.034 0.000 1.041 93 E CA 0.122 56.537 56.400 0.025 0.000 0.883 93 E CB 0.032 29.740 29.700 0.013 0.000 1.024 93 E HN 0.468 nan 8.360 nan 0.000 0.470 94 D N -0.156 120.275 120.400 0.053 0.000 2.981 94 D HA -0.133 4.503 4.640 -0.006 0.000 0.223 94 D C 0.504 176.840 176.300 0.060 0.000 1.151 94 D CA 1.360 55.393 54.000 0.055 0.000 0.827 94 D CB -1.328 39.493 40.800 0.033 0.000 1.101 94 D HN 0.373 nan 8.370 nan 0.000 0.426 95 G N -0.766 108.077 108.800 0.071 0.000 2.557 95 G HA2 0.737 4.693 3.960 -0.006 0.000 0.302 95 G HA3 0.737 4.693 3.960 -0.006 0.000 0.302 95 G C -0.216 174.740 174.900 0.094 0.000 1.311 95 G CA -0.745 44.379 45.100 0.040 0.000 1.030 95 G HN 0.069 nan 8.290 nan 0.000 0.509 96 R N -1.129 119.379 120.500 0.014 0.000 2.621 96 R HA 0.628 4.965 4.340 -0.006 0.000 0.292 96 R C -1.163 175.104 176.300 -0.055 0.000 0.969 96 R CA -0.529 55.585 56.100 0.022 0.000 0.887 96 R CB 2.480 32.749 30.300 -0.051 0.000 1.180 96 R HN 0.448 nan 8.270 nan 0.000 0.450 97 I N 1.235 121.805 120.570 0.000 0.000 2.607 97 I HA 0.638 4.805 4.170 -0.006 0.000 0.290 97 I C -1.301 174.891 176.117 0.124 0.000 1.129 97 I CA -0.574 60.718 61.300 -0.014 0.000 1.042 97 I CB 1.799 39.747 38.000 -0.085 0.000 1.242 97 I HN 0.800 nan 8.210 nan 0.000 0.421 98 A N 6.487 129.315 122.820 0.014 0.000 2.324 98 A HA 0.663 4.980 4.320 -0.006 0.000 0.330 98 A C -1.161 176.247 177.584 -0.293 0.000 1.165 98 A CA -0.534 51.474 52.037 -0.048 0.000 0.813 98 A CB 1.686 20.671 19.000 -0.024 0.000 1.197 98 A HN 0.600 nan 8.150 nan 0.000 0.484 99 V N 2.894 122.398 119.914 -0.684 0.000 2.407 99 V HA 0.325 4.442 4.120 -0.006 0.000 0.278 99 V C 0.156 175.933 176.094 -0.527 0.000 1.037 99 V CA -0.399 61.285 62.300 -1.028 0.000 0.900 99 V CB 1.212 31.876 31.823 -1.933 0.000 0.983 99 V HN 0.967 nan 8.190 nan 0.000 0.459 100 Q N 5.934 125.494 119.800 -0.399 0.000 2.294 100 Q HA 0.456 4.792 4.340 -0.006 0.000 0.257 100 Q C -1.373 174.484 176.000 -0.239 0.000 0.955 100 Q CA -0.405 55.241 55.803 -0.261 0.000 0.936 100 Q CB 1.070 29.654 28.738 -0.257 0.000 1.188 100 Q HN 0.792 nan 8.270 nan 0.000 0.420 101 L N 5.856 127.039 121.223 -0.067 0.000 2.296 101 L HA 0.557 4.893 4.340 -0.006 0.000 0.286 101 L C -0.813 176.268 176.870 0.351 0.000 1.023 101 L CA -0.916 53.971 54.840 0.078 0.000 0.812 101 L CB 0.577 42.715 42.059 0.132 0.000 1.223 101 L HN 0.674 nan 8.230 nan 0.000 0.421 102 W N 2.382 123.753 121.300 0.119 0.000 2.902 102 W HA 0.518 5.177 4.660 -0.001 0.000 0.346 102 W C -1.136 175.395 176.519 0.020 0.000 1.139 102 W CA -1.252 56.181 57.345 0.147 0.000 1.139 102 W CB 0.325 29.786 29.460 0.001 0.000 1.439 102 W HN 0.349 nan 8.180 nan 0.000 0.558 103 H N 1.560 120.738 119.070 0.181 0.000 2.589 103 H HA 0.247 4.797 4.556 -0.010 0.000 0.335 103 H C 0.891 176.124 175.328 -0.159 0.000 1.019 103 H CA 0.335 56.336 56.048 -0.080 0.000 1.213 103 H CB 1.994 31.735 29.762 -0.036 0.000 1.472 103 H HN 0.619 nan 8.280 nan 0.000 0.508 104 T N 1.244 115.625 114.554 -0.288 0.000 3.055 104 T HA 0.144 4.490 4.350 -0.006 0.000 0.265 104 T C 1.437 176.244 174.700 0.179 0.000 1.111 104 T CA 0.575 62.551 62.100 -0.207 0.000 1.118 104 T CB -0.000 68.540 68.868 -0.547 0.000 0.909 104 T HN 0.807 nan 8.240 nan 0.000 0.501 105 G N 3.350 112.371 108.800 0.369 0.000 2.651 105 G HA2 -0.466 3.490 3.960 -0.006 0.000 0.315 105 G HA3 -0.466 3.490 3.960 -0.006 0.000 0.315 105 G C 0.911 175.866 174.900 0.091 0.000 1.258 105 G CA 0.883 46.109 45.100 0.209 0.000 1.002 105 G HN 0.846 nan 8.290 nan 0.000 0.551 106 R N 0.372 120.898 120.500 0.043 0.000 2.316 106 R HA 0.187 4.523 4.340 -0.006 0.000 0.202 106 R C 0.976 177.267 176.300 -0.016 0.000 1.029 106 R CA 0.778 56.876 56.100 -0.004 0.000 1.018 106 R CB -0.050 30.234 30.300 -0.027 0.000 0.888 106 R HN 0.389 nan 8.270 nan 0.000 0.471 107 I N 1.934 122.509 120.570 0.009 0.000 2.206 107 I HA 0.189 4.356 4.170 -0.006 0.000 0.292 107 I C -0.164 175.875 176.117 -0.131 0.000 1.156 107 I CA 0.099 61.389 61.300 -0.017 0.000 1.356 107 I CB -0.206 37.853 38.000 0.098 0.000 1.494 107 I HN 0.168 nan 8.210 nan 0.000 0.601 108 S N 4.222 119.845 115.700 -0.129 0.000 2.703 108 S HA 0.587 5.054 4.470 -0.006 0.000 0.273 108 S C -1.604 172.971 174.600 -0.041 0.000 1.178 108 S CA -0.514 57.598 58.200 -0.146 0.000 0.838 108 S CB 1.792 64.924 63.200 -0.114 0.000 1.178 108 S HN 0.696 nan 8.310 nan 0.000 0.494 109 H N -0.249 118.742 119.070 -0.131 0.000 2.894 109 H HA 0.485 5.040 4.556 -0.002 0.000 0.367 109 H C 0.981 176.269 175.328 -0.066 0.000 1.144 109 H CA 0.149 56.143 56.048 -0.090 0.000 1.180 109 H CB 1.819 31.526 29.762 -0.092 0.000 1.758 109 H HN 0.522 nan 8.280 nan 0.000 0.541 110 S N 1.680 117.113 115.700 -0.445 0.000 2.419 110 S HA -0.228 4.238 4.470 -0.006 0.000 0.235 110 S C 1.955 176.529 174.600 -0.043 0.000 1.019 110 S CA 1.232 59.309 58.200 -0.205 0.000 0.982 110 S CB -0.535 62.523 63.200 -0.235 0.000 0.789 110 S HN 0.636 nan 8.310 nan 0.000 0.490 111 S N 2.342 118.124 115.700 0.138 0.000 2.507 111 S HA 0.058 4.524 4.470 -0.006 0.000 0.235 111 S C 1.533 176.195 174.600 0.104 0.000 0.988 111 S CA 0.678 58.982 58.200 0.174 0.000 0.944 111 S CB -0.975 62.392 63.200 0.278 0.000 0.762 111 S HN 0.879 nan 8.310 nan 0.000 0.526 112 I N -2.807 117.816 120.570 0.090 0.000 4.081 112 I HA 0.352 4.519 4.170 -0.006 0.000 0.333 112 I C 0.000 176.122 176.117 0.008 0.000 1.413 112 I CA -0.703 60.621 61.300 0.041 0.000 1.110 112 I CB 0.009 38.030 38.000 0.035 0.000 1.082 112 I HN 0.038 nan 8.210 nan 0.000 0.402 113 Q N 2.713 122.510 119.800 -0.006 0.000 2.312 113 Q HA 0.421 4.758 4.340 -0.006 0.000 0.236 113 Q C -2.323 173.665 176.000 -0.020 0.000 0.965 113 Q CA -1.679 54.107 55.803 -0.028 0.000 0.894 113 Q CB 0.649 29.364 28.738 -0.039 0.000 1.225 113 Q HN 0.055 nan 8.270 nan 0.000 0.478 114 P HA -0.000 nan 4.420 nan 0.000 0.264 114 P C 0.480 177.771 177.300 -0.015 0.000 1.193 114 P CA 0.915 64.003 63.100 -0.019 0.000 0.763 114 P CB 0.253 31.936 31.700 -0.028 0.000 0.810 115 G N 2.924 111.718 108.800 -0.009 0.000 2.189 115 G HA2 -0.183 3.773 3.960 -0.006 0.000 0.267 115 G HA3 -0.183 3.773 3.960 -0.006 0.000 0.267 115 G C 0.868 175.762 174.900 -0.011 0.000 0.975 115 G CA 0.494 45.589 45.100 -0.009 0.000 0.644 115 G HN 1.071 nan 8.290 nan 0.000 0.537 116 G N -1.496 107.297 108.800 -0.011 0.000 2.198 116 G HA2 -0.194 3.763 3.960 -0.006 0.000 0.260 116 G HA3 -0.194 3.763 3.960 -0.006 0.000 0.260 116 G C 0.338 175.217 174.900 -0.034 0.000 1.025 116 G CA 1.327 46.418 45.100 -0.015 0.000 0.769 116 G HN 1.040 nan 8.290 nan 0.000 0.507 117 Q N -0.519 119.260 119.800 -0.036 0.000 2.169 117 Q HA 0.731 5.068 4.340 -0.006 0.000 0.234 117 Q C 0.760 176.724 176.000 -0.060 0.000 0.980 117 Q CA -0.031 55.746 55.803 -0.044 0.000 0.941 117 Q CB 0.965 29.685 28.738 -0.031 0.000 1.199 117 Q HN 0.837 nan 8.270 nan 0.000 0.496 118 A N 2.380 125.164 122.820 -0.061 0.000 2.483 118 A HA 0.347 4.664 4.320 -0.006 0.000 0.238 118 A C -1.920 175.634 177.584 -0.051 0.000 1.070 118 A CA -0.719 51.275 52.037 -0.072 0.000 0.770 118 A CB -0.675 18.287 19.000 -0.064 0.000 1.008 118 A HN 0.394 nan 8.150 nan 0.000 0.497 119 P HA 0.347 nan 4.420 nan 0.000 0.274 119 P C -0.262 177.037 177.300 -0.002 0.000 1.256 119 P CA -0.095 62.994 63.100 -0.019 0.000 0.795 119 P CB 0.677 32.360 31.700 -0.029 0.000 1.038 120 V N -3.130 116.807 119.914 0.038 0.000 2.881 120 V HA 0.902 5.019 4.120 -0.006 0.000 0.316 120 V C -0.150 175.948 176.094 0.005 0.000 1.070 120 V CA -0.561 61.748 62.300 0.016 0.000 0.976 120 V CB 1.244 33.078 31.823 0.018 0.000 1.038 120 V HN 0.812 nan 8.190 nan 0.000 0.446 121 S N 0.917 116.604 115.700 -0.020 0.000 2.703 121 S HA 0.731 5.197 4.470 -0.006 0.000 0.273 121 S C 0.909 175.428 174.600 -0.134 0.000 1.178 121 S CA 0.201 58.374 58.200 -0.044 0.000 0.838 121 S CB 1.091 64.249 63.200 -0.069 0.000 1.178 121 S HN 1.835 nan 8.310 nan 0.000 0.494 122 A N 0.800 123.375 122.820 -0.408 0.000 1.969 122 A HA 0.378 4.695 4.320 -0.006 0.000 0.218 122 A C 0.902 178.257 177.584 -0.382 0.000 1.169 122 A CA 1.380 52.921 52.037 -0.827 0.000 0.635 122 A CB -0.570 17.602 19.000 -1.379 0.000 0.810 122 A HN 0.690 nan 8.150 nan 0.000 0.445 123 S N -3.122 112.425 115.700 -0.254 0.000 2.661 123 S HA 0.621 5.087 4.470 -0.006 0.000 0.285 123 S C -0.326 174.209 174.600 -0.108 0.000 1.138 123 S CA -0.072 58.036 58.200 -0.154 0.000 0.855 123 S CB 1.852 64.966 63.200 -0.143 0.000 1.136 123 S HN 0.715 nan 8.310 nan 0.000 0.484 124 A N 1.843 124.616 122.820 -0.078 0.000 3.126 124 A HA 0.594 4.910 4.320 -0.006 0.000 0.268 124 A C -0.654 176.895 177.584 -0.058 0.000 1.605 124 A CA -0.162 51.839 52.037 -0.061 0.000 1.305 124 A CB -0.980 17.990 19.000 -0.049 0.000 1.160 124 A HN 0.567 nan 8.150 nan 0.000 0.609 125 L N 0.605 121.789 121.223 -0.064 0.000 2.362 125 L HA 0.363 4.700 4.340 -0.006 0.000 0.275 125 L C 0.167 177.005 176.870 -0.053 0.000 0.998 125 L CA -0.730 54.076 54.840 -0.057 0.000 0.820 125 L CB 1.878 43.898 42.059 -0.064 0.000 1.270 125 L HN 0.547 nan 8.230 nan 0.000 0.415 126 N N 0.979 119.653 118.700 -0.044 0.000 2.479 126 N HA 0.189 4.925 4.740 -0.006 0.000 0.257 126 N C 0.953 176.440 175.510 -0.039 0.000 1.232 126 N CA 0.475 53.501 53.050 -0.040 0.000 0.920 126 N CB 1.519 39.986 38.487 -0.033 0.000 1.105 126 N HN 0.779 nan 8.380 nan 0.000 0.444 127 A N 2.904 125.702 122.820 -0.037 0.000 2.067 127 A HA -0.085 4.231 4.320 -0.006 0.000 0.219 127 A C 0.455 178.024 177.584 -0.025 0.000 1.158 127 A CA 0.627 52.643 52.037 -0.035 0.000 0.661 127 A CB -0.365 18.615 19.000 -0.034 0.000 0.801 127 A HN 0.912 nan 8.150 nan 0.000 0.452 128 N N -0.697 117.991 118.700 -0.020 0.000 2.740 128 N HA -0.131 4.606 4.740 -0.006 0.000 0.248 128 N C 0.076 175.583 175.510 -0.004 0.000 1.062 128 N CA 1.481 54.524 53.050 -0.012 0.000 0.704 128 N CB -1.687 36.791 38.487 -0.014 0.000 0.968 128 N HN 0.633 nan 8.380 nan 0.000 0.547 129 T N -1.400 113.154 114.554 -0.002 0.000 2.626 129 T HA 0.671 5.018 4.350 -0.006 0.000 0.279 129 T C -0.917 173.789 174.700 0.010 0.000 0.983 129 T CA -0.505 61.601 62.100 0.010 0.000 1.059 129 T CB 1.461 70.340 68.868 0.018 0.000 1.396 129 T HN 0.076 nan 8.240 nan 0.000 0.519 130 R N 0.876 121.389 120.500 0.021 0.000 2.637 130 R HA 0.713 5.050 4.340 -0.006 0.000 0.291 130 R C -0.226 176.076 176.300 0.004 0.000 0.963 130 R CA -0.434 55.671 56.100 0.009 0.000 0.901 130 R CB 1.726 32.035 30.300 0.015 0.000 1.160 130 R HN 0.689 nan 8.270 nan 0.000 0.457 131 T N -0.656 113.860 114.554 -0.063 0.000 2.844 131 T HA 0.558 4.905 4.350 -0.006 0.000 0.274 131 T C -0.781 173.877 174.700 -0.070 0.000 0.991 131 T CA -0.484 61.513 62.100 -0.173 0.000 0.983 131 T CB 1.010 69.611 68.868 -0.445 0.000 1.310 131 T HN 0.336 nan 8.240 nan 0.000 0.596 132 S N 1.039 116.729 115.700 -0.017 0.000 2.552 132 S HA 0.680 5.146 4.470 -0.006 0.000 0.314 132 S C -0.751 173.865 174.600 0.026 0.000 1.099 132 S CA -0.817 57.422 58.200 0.064 0.000 1.070 132 S CB -0.192 63.111 63.200 0.171 0.000 0.998 132 S HN 0.529 nan 8.310 nan 0.000 0.474 133 L N 3.789 124.992 121.223 -0.034 0.000 2.347 133 L HA 0.710 5.047 4.340 -0.006 0.000 0.268 133 L C 0.451 177.316 176.870 -0.007 0.000 1.019 133 L CA -1.315 53.498 54.840 -0.044 0.000 0.806 133 L CB 0.891 42.869 42.059 -0.135 0.000 1.339 133 L HN 0.444 nan 8.230 nan 0.000 0.463 134 R N 0.473 120.969 120.500 -0.008 0.000 2.514 134 R HA 0.299 4.635 4.340 -0.006 0.000 0.301 134 R C -1.218 175.076 176.300 -0.010 0.000 0.962 134 R CA -0.802 55.299 56.100 0.003 0.000 0.882 134 R CB 1.931 32.239 30.300 0.014 0.000 1.143 134 R HN 0.649 nan 8.270 nan 0.000 0.452 135 D N 0.867 121.262 120.400 -0.007 0.000 2.440 135 D HA -0.074 4.562 4.640 -0.006 0.000 0.269 135 D C 0.980 177.277 176.300 -0.005 0.000 1.249 135 D CA -0.406 53.588 54.000 -0.010 0.000 1.055 135 D CB 0.428 41.224 40.800 -0.008 0.000 1.104 135 D HN 0.522 nan 8.370 nan 0.000 0.561 136 E N -0.561 119.636 120.200 -0.004 0.000 2.409 136 E HA -0.181 4.165 4.350 -0.006 0.000 0.198 136 E C 0.177 176.777 176.600 -0.001 0.000 1.024 136 E CA 0.601 57.000 56.400 -0.002 0.000 0.861 136 E CB -0.483 29.216 29.700 -0.001 0.000 0.788 136 E HN 0.335 nan 8.360 nan 0.000 0.521 137 N N 0.466 119.166 118.700 -0.000 0.000 2.230 137 N HA 0.092 4.829 4.740 -0.006 0.000 0.202 137 N C 0.825 176.336 175.510 0.000 0.000 1.119 137 N CA 0.775 53.825 53.050 -0.000 0.000 0.851 137 N CB 1.124 39.611 38.487 0.000 0.000 0.990 137 N HN 0.425 nan 8.380 nan 0.000 0.497 138 G N 0.864 109.664 108.800 0.001 0.000 2.143 138 G HA2 -0.249 3.708 3.960 -0.006 0.000 0.249 138 G HA3 -0.249 3.708 3.960 -0.006 0.000 0.249 138 G C -0.170 174.733 174.900 0.006 0.000 0.981 138 G CA -0.305 44.797 45.100 0.002 0.000 0.665 138 G HN 0.262 nan 8.290 nan 0.000 0.528 139 N N 0.785 119.489 118.700 0.008 0.000 2.498 139 N HA 0.599 5.335 4.740 -0.006 0.000 0.287 139 N C 0.546 176.070 175.510 0.023 0.000 1.097 139 N CA 0.461 53.520 53.050 0.015 0.000 0.973 139 N CB 1.496 39.990 38.487 0.012 0.000 1.153 139 N HN 0.649 nan 8.380 nan 0.000 0.472 140 A N 2.123 124.967 122.820 0.041 0.000 2.477 140 A HA 0.451 4.768 4.320 -0.006 0.000 0.246 140 A C 0.408 178.016 177.584 0.040 0.000 1.078 140 A CA -0.054 52.017 52.037 0.056 0.000 0.770 140 A CB -0.438 18.624 19.000 0.104 0.000 1.011 140 A HN 0.744 nan 8.150 nan 0.000 0.494 141 I N -0.962 119.621 120.570 0.022 0.000 2.827 141 I HA 0.734 4.900 4.170 -0.006 0.000 0.298 141 I C -0.481 175.630 176.117 -0.010 0.000 1.235 141 I CA -1.238 60.064 61.300 0.004 0.000 1.021 141 I CB 2.035 40.027 38.000 -0.013 0.000 1.259 141 I HN 0.472 nan 8.210 nan 0.000 0.427 142 R N 2.485 122.979 120.500 -0.010 0.000 2.441 142 R HA 0.769 5.106 4.340 -0.006 0.000 0.284 142 R C -0.969 175.304 176.300 -0.045 0.000 1.070 142 R CA -0.418 55.670 56.100 -0.019 0.000 1.047 142 R CB 1.630 31.929 30.300 -0.002 0.000 1.016 142 R HN 0.559 nan 8.270 nan 0.000 0.477 143 V N 2.756 122.632 119.914 -0.064 0.000 2.888 143 V HA 0.242 4.358 4.120 -0.006 0.000 0.309 143 V C -1.260 174.815 176.094 -0.033 0.000 1.114 143 V CA -0.973 61.274 62.300 -0.087 0.000 0.940 143 V CB 2.343 34.025 31.823 -0.236 0.000 1.021 143 V HN 0.740 nan 8.190 nan 0.000 0.426 144 D N 3.247 123.652 120.400 0.008 0.000 2.443 144 D HA 0.221 4.858 4.640 -0.006 0.000 0.239 144 D C 0.475 176.828 176.300 0.088 0.000 1.136 144 D CA 0.442 54.463 54.000 0.036 0.000 0.879 144 D CB 1.167 41.989 40.800 0.036 0.000 1.195 144 D HN 0.810 nan 8.370 nan 0.000 0.443 145 T N -0.496 114.084 114.554 0.043 0.000 2.926 145 T HA 0.197 4.543 4.350 -0.006 0.000 0.307 145 T C 0.491 175.197 174.700 0.010 0.000 1.059 145 T CA -0.656 61.464 62.100 0.033 0.000 1.122 145 T CB 0.466 69.325 68.868 -0.015 0.000 0.972 145 T HN 0.121 nan 8.240 nan 0.000 0.545 146 T N 3.104 117.630 114.554 -0.047 0.000 2.907 146 T HA 0.270 4.616 4.350 -0.006 0.000 0.298 146 T C 0.627 175.276 174.700 -0.085 0.000 1.017 146 T CA -0.397 61.627 62.100 -0.126 0.000 1.118 146 T CB 0.501 69.215 68.868 -0.257 0.000 0.948 146 T HN 0.755 nan 8.240 nan 0.000 0.531 147 T N 6.594 121.103 114.554 -0.076 0.000 2.867 147 T HA 0.213 4.560 4.350 -0.006 0.000 0.297 147 T C -1.849 172.814 174.700 -0.062 0.000 0.989 147 T CA -0.719 61.345 62.100 -0.060 0.000 1.159 147 T CB 0.315 69.152 68.868 -0.051 0.000 0.928 147 T HN 0.435 nan 8.240 nan 0.000 0.538 148 P HA 0.305 nan 4.420 nan 0.000 0.278 148 P C -0.546 176.727 177.300 -0.046 0.000 1.258 148 P CA -0.889 62.182 63.100 -0.048 0.000 0.811 148 P CB 1.042 32.716 31.700 -0.044 0.000 1.063 149 R N 0.843 121.320 120.500 -0.039 0.000 2.349 149 R HA 0.562 4.899 4.340 -0.006 0.000 0.299 149 R C -0.309 175.970 176.300 -0.036 0.000 1.027 149 R CA -0.629 55.450 56.100 -0.034 0.000 0.958 149 R CB 0.581 30.865 30.300 -0.027 0.000 1.047 149 R HN 0.553 nan 8.270 nan 0.000 0.468 150 A N 5.410 128.205 122.820 -0.041 0.000 2.454 150 A HA 0.197 4.514 4.320 -0.006 0.000 0.260 150 A C 0.119 177.690 177.584 -0.023 0.000 1.106 150 A CA -0.411 51.597 52.037 -0.048 0.000 0.780 150 A CB 0.129 19.099 19.000 -0.051 0.000 1.044 150 A HN 0.793 nan 8.150 nan 0.000 0.498 151 L N 2.842 124.060 121.223 -0.008 0.000 2.525 151 L HA 0.022 4.358 4.340 -0.006 0.000 0.278 151 L C 0.799 177.676 176.870 0.011 0.000 1.218 151 L CA 0.116 54.965 54.840 0.015 0.000 0.878 151 L CB 0.251 42.349 42.059 0.064 0.000 1.127 151 L HN 0.674 nan 8.230 nan 0.000 0.492 152 E N 3.042 123.244 120.200 0.003 0.000 2.373 152 E HA 0.014 4.361 4.350 -0.006 0.000 0.263 152 E C 1.007 177.608 176.600 0.002 0.000 1.073 152 E CA -0.365 56.039 56.400 0.006 0.000 0.894 152 E CB 1.339 31.041 29.700 0.004 0.000 1.008 152 E HN 0.603 nan 8.360 nan 0.000 0.420 153 L N 1.843 123.079 121.223 0.021 0.000 2.051 153 L HA -0.253 4.084 4.340 -0.006 0.000 0.214 153 L C 1.684 178.555 176.870 0.001 0.000 1.076 153 L CA 2.104 56.960 54.840 0.027 0.000 0.758 153 L CB -0.262 41.841 42.059 0.073 0.000 0.890 153 L HN 0.589 nan 8.230 nan 0.000 0.433 154 D N -1.602 118.803 120.400 0.008 0.000 2.363 154 D HA -0.162 4.475 4.640 -0.006 0.000 0.226 154 D C 1.478 177.771 176.300 -0.012 0.000 1.020 154 D CA 0.506 54.508 54.000 0.004 0.000 0.892 154 D CB -0.178 40.629 40.800 0.012 0.000 0.900 154 D HN 0.425 nan 8.370 nan 0.000 0.531 155 E N -0.516 119.669 120.200 -0.026 0.000 2.442 155 E HA 0.061 4.408 4.350 -0.006 0.000 0.195 155 E C 1.463 178.022 176.600 -0.068 0.000 1.030 155 E CA -0.072 56.307 56.400 -0.034 0.000 0.869 155 E CB 0.138 29.823 29.700 -0.026 0.000 0.857 155 E HN 0.271 nan 8.360 nan 0.000 0.505 156 I N 1.096 121.595 120.570 -0.118 0.000 2.252 156 I HA -0.147 4.020 4.170 -0.006 0.000 0.245 156 I C -0.980 175.063 176.117 -0.124 0.000 1.102 156 I CA 0.929 62.101 61.300 -0.213 0.000 1.385 156 I CB -1.035 36.686 38.000 -0.465 0.000 1.064 156 I HN 0.026 nan 8.210 nan 0.000 0.414 157 P HA -0.156 nan 4.420 nan 0.000 0.216 157 P C 1.723 179.022 177.300 -0.002 0.000 1.150 157 P CA 1.776 64.868 63.100 -0.012 0.000 0.843 157 P CB -0.265 31.440 31.700 0.008 0.000 0.787 158 G N -0.208 108.586 108.800 -0.010 0.000 2.422 158 G HA2 -0.235 3.722 3.960 -0.006 0.000 0.218 158 G HA3 -0.235 3.722 3.960 -0.006 0.000 0.218 158 G C 1.393 176.299 174.900 0.011 0.000 1.146 158 G CA 0.531 45.631 45.100 0.001 0.000 0.769 158 G HN 0.139 nan 8.290 nan 0.000 0.547 159 I N 0.919 121.487 120.570 -0.003 0.000 2.179 159 I HA -0.098 4.068 4.170 -0.006 0.000 0.242 159 I C 2.999 179.203 176.117 0.145 0.000 1.088 159 I CA 0.609 61.928 61.300 0.031 0.000 1.357 159 I CB -1.236 36.742 38.000 -0.037 0.000 1.051 159 I HN 0.036 nan 8.210 nan 0.000 0.409 160 V N 1.468 121.444 119.914 0.104 0.000 2.332 160 V HA -0.301 3.816 4.120 -0.006 0.000 0.248 160 V C 2.331 178.521 176.094 0.160 0.000 1.055 160 V CA 2.265 64.655 62.300 0.149 0.000 1.038 160 V CB -1.070 30.787 31.823 0.057 0.000 0.651 160 V HN 0.439 nan 8.190 nan 0.000 0.450 161 N N 0.277 119.032 118.700 0.092 0.000 2.166 161 N HA -0.188 4.549 4.740 -0.006 0.000 0.186 161 N C 1.478 177.032 175.510 0.074 0.000 1.019 161 N CA 1.583 54.677 53.050 0.074 0.000 0.856 161 N CB -0.205 38.308 38.487 0.043 0.000 0.993 161 N HN 0.446 nan 8.380 nan 0.000 0.426 162 D N -0.558 119.873 120.400 0.053 0.000 2.117 162 D HA -0.134 4.503 4.640 -0.006 0.000 0.197 162 D C 1.537 177.830 176.300 -0.011 0.000 0.987 162 D CA 0.885 54.878 54.000 -0.012 0.000 0.829 162 D CB -0.402 40.350 40.800 -0.080 0.000 0.961 162 D HN 0.310 nan 8.370 nan 0.000 0.460 163 F N 1.060 121.039 119.950 0.049 0.000 2.134 163 F HA -0.069 4.455 4.527 -0.005 0.000 0.299 163 F C 2.537 178.363 175.800 0.043 0.000 1.097 163 F CA 0.897 58.927 58.000 0.050 0.000 1.264 163 F CB -0.231 38.793 39.000 0.040 0.000 1.001 163 F HN -0.144 nan 8.300 nan 0.000 0.479 164 R N 0.286 120.919 120.500 0.223 0.000 2.083 164 R HA -0.250 4.087 4.340 -0.006 0.000 0.237 164 R C 2.259 178.619 176.300 0.101 0.000 1.137 164 R CA 1.926 58.111 56.100 0.141 0.000 0.951 164 R CB -0.425 29.937 30.300 0.104 0.000 0.851 164 R HN 0.227 nan 8.270 nan 0.000 0.434 165 Q N 0.389 120.236 119.800 0.077 0.000 2.084 165 Q HA -0.076 4.261 4.340 -0.006 0.000 0.202 165 Q C 1.835 177.866 176.000 0.051 0.000 0.978 165 Q CA 2.249 58.083 55.803 0.051 0.000 0.844 165 Q CB -0.362 28.402 28.738 0.043 0.000 0.898 165 Q HN 0.442 nan 8.270 nan 0.000 0.426 166 A N -0.619 122.236 122.820 0.059 0.000 1.933 166 A HA -0.126 4.191 4.320 -0.006 0.000 0.218 166 A C 2.268 179.883 177.584 0.050 0.000 1.175 166 A CA 1.631 53.699 52.037 0.051 0.000 0.628 166 A CB -0.761 18.256 19.000 0.029 0.000 0.814 166 A HN 0.280 nan 8.150 nan 0.000 0.444 167 V N -0.255 119.714 119.914 0.092 0.000 2.358 167 V HA -0.218 3.899 4.120 -0.006 0.000 0.246 167 V C 3.046 179.165 176.094 0.041 0.000 1.047 167 V CA 1.735 64.109 62.300 0.123 0.000 1.035 167 V CB -1.179 30.762 31.823 0.195 0.000 0.658 167 V HN 0.618 nan 8.190 nan 0.000 0.452 168 A N 0.686 123.508 122.820 0.004 0.000 1.917 168 A HA -0.272 4.044 4.320 -0.006 0.000 0.219 168 A C 2.048 179.564 177.584 -0.113 0.000 1.182 168 A CA 2.292 54.275 52.037 -0.090 0.000 0.633 168 A CB -0.707 18.266 19.000 -0.045 0.000 0.819 168 A HN 0.603 nan 8.150 nan 0.000 0.448 169 N N 0.377 119.056 118.700 -0.035 0.000 2.166 169 N HA -0.077 4.660 4.740 -0.006 0.000 0.186 169 N C 1.847 177.360 175.510 0.005 0.000 1.019 169 N CA 1.561 54.606 53.050 -0.008 0.000 0.856 169 N CB -0.655 37.855 38.487 0.038 0.000 0.993 169 N HN 0.483 nan 8.380 nan 0.000 0.426 170 A N 1.290 124.117 122.820 0.012 0.000 1.933 170 A HA -0.148 4.168 4.320 -0.006 0.000 0.218 170 A C 2.270 179.897 177.584 0.072 0.000 1.175 170 A CA 1.394 53.506 52.037 0.125 0.000 0.628 170 A CB -0.492 18.540 19.000 0.054 0.000 0.814 170 A HN 0.269 nan 8.150 nan 0.000 0.444 171 R N -0.075 120.240 120.500 -0.307 0.000 2.070 171 R HA -0.206 4.131 4.340 -0.006 0.000 0.233 171 R C 2.210 178.321 176.300 -0.314 0.000 1.137 171 R CA 1.960 57.616 56.100 -0.740 0.000 0.945 171 R CB -0.351 29.104 30.300 -1.408 0.000 0.845 171 R HN 0.681 nan 8.270 nan 0.000 0.430 172 E N -0.190 119.882 120.200 -0.214 0.000 2.153 172 E HA -0.158 4.189 4.350 -0.006 0.000 0.194 172 E C 1.419 177.988 176.600 -0.051 0.000 0.988 172 E CA 1.248 57.580 56.400 -0.114 0.000 0.811 172 E CB -0.097 29.556 29.700 -0.078 0.000 0.746 172 E HN 0.496 nan 8.360 nan 0.000 0.466 173 A N -0.037 122.779 122.820 -0.006 0.000 2.235 173 A HA 0.243 4.560 4.320 -0.006 0.000 0.208 173 A C 1.759 179.269 177.584 -0.123 0.000 1.172 173 A CA 0.862 52.898 52.037 -0.001 0.000 0.786 173 A CB -0.506 18.561 19.000 0.112 0.000 0.804 173 A HN 0.548 nan 8.150 nan 0.000 0.479 174 G N -2.059 106.704 108.800 -0.062 0.000 2.141 174 G HA2 -0.232 3.724 3.960 -0.006 0.000 0.242 174 G HA3 -0.232 3.724 3.960 -0.006 0.000 0.242 174 G C -0.016 174.890 174.900 0.009 0.000 0.982 174 G CA -0.032 45.057 45.100 -0.017 0.000 0.662 174 G HN 0.285 nan 8.290 nan 0.000 0.527 175 F N 1.185 121.193 119.950 0.097 0.000 2.496 175 F HA 0.288 4.812 4.527 -0.005 0.000 0.344 175 F C 1.675 177.625 175.800 0.250 0.000 1.155 175 F CA 0.401 58.466 58.000 0.108 0.000 1.302 175 F CB 0.550 39.558 39.000 0.014 0.000 1.159 175 F HN 0.014 nan 8.300 nan 0.000 0.595 176 D N 1.444 122.067 120.400 0.371 0.000 2.249 176 D HA 0.077 4.714 4.640 -0.006 0.000 0.205 176 D C 0.274 176.622 176.300 0.079 0.000 0.962 176 D CA 1.233 55.371 54.000 0.228 0.000 0.860 176 D CB 0.393 41.279 40.800 0.142 0.000 0.955 176 D HN 0.209 nan 8.370 nan 0.000 0.505 177 L N -0.553 120.723 121.223 0.088 0.000 2.600 177 L HA 0.396 4.733 4.340 -0.006 0.000 0.257 177 L C -0.963 175.886 176.870 -0.034 0.000 1.048 177 L CA -0.944 53.848 54.840 -0.081 0.000 0.869 177 L CB 2.749 44.784 42.059 -0.041 0.000 1.482 177 L HN -0.383 nan 8.230 nan 0.000 0.408 178 V N 0.169 120.018 119.914 -0.108 0.000 2.715 178 V HA 0.454 4.570 4.120 -0.006 0.000 0.310 178 V C -0.753 175.239 176.094 -0.170 0.000 1.054 178 V CA -0.549 61.676 62.300 -0.125 0.000 0.928 178 V CB 2.057 33.859 31.823 -0.035 0.000 1.007 178 V HN 0.758 nan 8.190 nan 0.000 0.437 179 E N 3.046 123.157 120.200 -0.148 0.000 2.185 179 E HA 0.490 4.837 4.350 -0.006 0.000 0.261 179 E C -1.324 175.225 176.600 -0.084 0.000 0.879 179 E CA -0.637 55.681 56.400 -0.136 0.000 0.756 179 E CB 1.338 31.034 29.700 -0.007 0.000 1.152 179 E HN 0.608 nan 8.360 nan 0.000 0.416 180 L N 4.207 125.377 121.223 -0.088 0.000 2.410 180 L HA 0.119 4.456 4.340 -0.006 0.000 0.273 180 L C 0.447 177.353 176.870 0.061 0.000 1.144 180 L CA -0.330 54.508 54.840 -0.003 0.000 0.863 180 L CB 0.244 42.235 42.059 -0.115 0.000 1.140 180 L HN 0.516 nan 8.230 nan 0.000 0.463 181 H N 2.903 122.028 119.070 0.091 0.000 3.008 181 H HA 0.089 4.642 4.556 -0.004 0.000 0.268 181 H C 0.328 175.727 175.328 0.117 0.000 1.323 181 H CA -0.036 56.070 56.048 0.096 0.000 1.401 181 H CB 0.894 30.787 29.762 0.218 0.000 1.556 181 H HN 0.531 nan 8.280 nan 0.000 0.502 182 S N 2.989 118.830 115.700 0.234 0.000 2.561 182 S HA 0.557 5.024 4.470 -0.006 0.000 0.245 182 S C 0.085 174.687 174.600 0.002 0.000 1.001 182 S CA 0.049 58.312 58.200 0.105 0.000 1.002 182 S CB -0.482 62.709 63.200 -0.015 0.000 0.805 182 S HN 0.747 nan 8.310 nan 0.000 0.458 183 A N -0.115 122.768 122.820 0.106 0.000 2.443 183 A HA 0.735 5.052 4.320 -0.006 0.000 0.278 183 A C -0.013 177.605 177.584 0.056 0.000 1.252 183 A CA -0.557 51.321 52.037 -0.264 0.000 0.816 183 A CB 0.194 18.826 19.000 -0.613 0.000 1.369 183 A HN 0.672 nan 8.150 nan 0.000 0.446 184 H N -1.116 117.935 119.070 -0.031 0.000 2.861 184 H HA -0.224 4.328 4.556 -0.006 0.000 0.289 184 H C 1.263 176.571 175.328 -0.033 0.000 1.176 184 H CA 1.076 57.207 56.048 0.138 0.000 1.146 184 H CB -1.328 28.644 29.762 0.350 0.000 1.330 184 H HN 2.251 nan 8.280 nan 0.000 0.379 185 G N -1.948 107.075 108.800 0.373 0.000 2.176 185 G HA2 -0.355 3.602 3.960 -0.006 0.000 0.253 185 G HA3 -0.355 3.602 3.960 -0.006 0.000 0.253 185 G C 0.082 174.851 174.900 -0.217 0.000 0.979 185 G CA 0.496 45.570 45.100 -0.043 0.000 0.641 185 G HN 0.481 nan 8.290 nan 0.000 0.530 186 Y N -1.026 119.376 120.300 0.169 0.000 2.314 186 Y HA 0.598 5.144 4.550 -0.007 0.000 0.359 186 Y C 1.829 177.808 175.900 0.132 0.000 1.360 186 Y CA -0.339 57.806 58.100 0.075 0.000 1.697 186 Y CB -0.293 38.140 38.460 -0.045 0.000 1.630 186 Y HN 0.032 nan 8.280 nan 0.000 0.583 187 L N 0.232 121.655 121.223 0.334 0.000 2.012 187 L HA -0.190 4.147 4.340 -0.006 0.000 0.210 187 L C 1.834 178.900 176.870 0.326 0.000 1.073 187 L CA 1.691 56.694 54.840 0.270 0.000 0.748 187 L CB -0.901 41.259 42.059 0.168 0.000 0.891 187 L HN 0.670 nan 8.230 nan 0.000 0.431 188 L N -1.452 119.948 121.223 0.294 0.000 2.046 188 L HA -0.280 4.056 4.340 -0.006 0.000 0.208 188 L C 2.616 179.668 176.870 0.303 0.000 1.077 188 L CA 1.767 56.743 54.840 0.227 0.000 0.747 188 L CB -0.895 41.235 42.059 0.118 0.000 0.896 188 L HN 0.478 nan 8.230 nan 0.000 0.432 189 H N -0.069 119.097 119.070 0.160 0.000 2.423 189 H HA -0.157 4.396 4.556 -0.006 0.000 0.297 189 H C 2.298 177.700 175.328 0.124 0.000 1.075 189 H CA 1.090 57.211 56.048 0.121 0.000 1.342 189 H CB 0.351 30.161 29.762 0.080 0.000 1.395 189 H HN 0.425 nan 8.280 nan 0.000 0.530 190 Q N -0.399 119.486 119.800 0.141 0.000 2.181 190 Q HA -0.173 4.164 4.340 -0.006 0.000 0.205 190 Q C 1.786 177.786 176.000 0.001 0.000 0.980 190 Q CA 1.648 57.457 55.803 0.010 0.000 0.862 190 Q CB -0.032 28.713 28.738 0.012 0.000 0.905 190 Q HN 0.442 nan 8.270 nan 0.000 0.429 191 F N -0.085 119.891 119.950 0.043 0.000 2.234 191 F HA -0.068 4.453 4.527 -0.010 0.000 0.296 191 F C 1.860 177.706 175.800 0.075 0.000 1.089 191 F CA 0.757 58.794 58.000 0.061 0.000 1.343 191 F CB -0.032 39.019 39.000 0.085 0.000 1.040 191 F HN 0.000 nan 8.300 nan 0.000 0.498 192 L N -1.111 120.279 121.223 0.279 0.000 2.083 192 L HA -0.134 4.202 4.340 -0.006 0.000 0.209 192 L C 1.246 178.202 176.870 0.143 0.000 1.083 192 L CA 0.708 55.686 54.840 0.230 0.000 0.752 192 L CB -0.434 41.807 42.059 0.304 0.000 0.899 192 L HN -0.018 nan 8.230 nan 0.000 0.433 193 S N -0.789 114.943 115.700 0.053 0.000 2.475 193 S HA 0.217 4.684 4.470 -0.006 0.000 0.281 193 S C -1.611 172.974 174.600 -0.026 0.000 1.198 193 S CA -1.576 56.614 58.200 -0.015 0.000 1.063 193 S CB 1.250 64.348 63.200 -0.169 0.000 0.972 193 S HN -0.119 nan 8.310 nan 0.000 0.486 194 P HA -0.106 nan 4.420 nan 0.000 0.219 194 P C 1.511 178.786 177.300 -0.042 0.000 1.146 194 P CA 1.070 64.157 63.100 -0.022 0.000 0.808 194 P CB -0.056 31.638 31.700 -0.010 0.000 0.779 195 S N -0.970 114.701 115.700 -0.048 0.000 2.423 195 S HA -0.094 4.373 4.470 -0.006 0.000 0.231 195 S C 1.747 176.304 174.600 -0.072 0.000 1.014 195 S CA 1.466 59.634 58.200 -0.053 0.000 0.965 195 S CB -1.225 61.945 63.200 -0.049 0.000 0.785 195 S HN 0.257 nan 8.310 nan 0.000 0.495 196 S N 0.173 115.816 115.700 -0.096 0.000 2.559 196 S HA 0.331 4.798 4.470 -0.006 0.000 0.226 196 S C 0.074 174.583 174.600 -0.152 0.000 1.000 196 S CA -0.623 57.507 58.200 -0.117 0.000 0.948 196 S CB -0.246 62.875 63.200 -0.132 0.000 0.870 196 S HN 0.409 nan 8.310 nan 0.000 0.497 197 N N 1.939 120.558 118.700 -0.134 0.000 2.531 197 N HA 0.310 5.046 4.740 -0.006 0.000 0.268 197 N C -0.701 174.747 175.510 -0.103 0.000 1.023 197 N CA -0.190 52.761 53.050 -0.165 0.000 0.896 197 N CB 1.568 39.968 38.487 -0.146 0.000 1.233 197 N HN 0.279 nan 8.380 nan 0.000 0.512 198 Q N 1.650 121.390 119.800 -0.101 0.000 2.157 198 Q HA 0.284 4.620 4.340 -0.006 0.000 0.229 198 Q C -0.191 175.780 176.000 -0.049 0.000 0.827 198 Q CA -0.310 55.455 55.803 -0.062 0.000 1.055 198 Q CB 0.949 29.654 28.738 -0.056 0.000 1.157 198 Q HN 0.322 nan 8.270 nan 0.000 0.482 199 R N 0.785 121.253 120.500 -0.053 0.000 2.694 199 R HA 0.056 4.392 4.340 -0.006 0.000 0.268 199 R C 0.977 177.285 176.300 0.012 0.000 1.061 199 R CA 0.820 56.912 56.100 -0.014 0.000 1.133 199 R CB 0.337 30.648 30.300 0.018 0.000 1.020 199 R HN 0.121 nan 8.270 nan 0.000 0.475 200 T N -3.166 111.402 114.554 0.023 0.000 3.129 200 T HA 0.051 4.398 4.350 -0.006 0.000 0.267 200 T C 0.048 174.770 174.700 0.037 0.000 1.018 200 T CA -0.540 61.573 62.100 0.021 0.000 0.903 200 T CB -0.213 68.662 68.868 0.011 0.000 1.067 200 T HN 0.642 nan 8.240 nan 0.000 0.549 201 D N 1.040 121.482 120.400 0.071 0.000 2.539 201 D HA 0.083 4.720 4.640 -0.006 0.000 0.280 201 D C 1.473 177.815 176.300 0.070 0.000 1.208 201 D CA -0.766 53.287 54.000 0.089 0.000 1.088 201 D CB 0.381 41.269 40.800 0.147 0.000 1.149 201 D HN 0.102 nan 8.370 nan 0.000 0.596 202 Q N -0.873 118.942 119.800 0.026 0.000 2.515 202 Q HA -0.108 4.229 4.340 -0.006 0.000 0.212 202 Q C 0.198 176.030 176.000 -0.281 0.000 0.970 202 Q CA 0.866 56.589 55.803 -0.134 0.000 0.941 202 Q CB -0.520 28.086 28.738 -0.220 0.000 0.998 202 Q HN 0.608 nan 8.270 nan 0.000 0.518 203 Y N 0.317 120.680 120.300 0.106 0.000 2.485 203 Y HA 0.464 5.013 4.550 -0.001 0.000 0.260 203 Y C 1.097 177.103 175.900 0.177 0.000 1.173 203 Y CA 0.062 58.277 58.100 0.192 0.000 1.252 203 Y CB 1.086 39.752 38.460 0.344 0.000 1.123 203 Y HN 0.185 nan 8.280 nan 0.000 0.524 204 G N -1.805 107.092 108.800 0.161 0.000 2.680 204 G HA2 0.537 4.494 3.960 -0.006 0.000 0.290 204 G HA3 0.537 4.494 3.960 -0.006 0.000 0.290 204 G C 0.158 175.077 174.900 0.032 0.000 1.355 204 G CA -0.196 44.954 45.100 0.083 0.000 0.903 204 G HN 0.336 nan 8.290 nan 0.000 0.474 205 G N 0.028 108.836 108.800 0.013 0.000 3.138 205 G HA2 0.044 4.001 3.960 -0.006 0.000 0.247 205 G HA3 0.044 4.001 3.960 -0.006 0.000 0.247 205 G C 1.047 175.937 174.900 -0.016 0.000 1.642 205 G CA 0.740 45.836 45.100 -0.006 0.000 1.087 205 G HN 2.313 nan 8.290 nan 0.000 0.558 206 S N 0.438 116.118 115.700 -0.033 0.000 2.580 206 S HA 0.415 4.882 4.470 -0.006 0.000 0.266 206 S C 1.546 176.105 174.600 -0.068 0.000 1.354 206 S CA 0.697 58.860 58.200 -0.061 0.000 1.008 206 S CB 1.645 64.794 63.200 -0.085 0.000 0.898 206 S HN 1.978 nan 8.310 nan 0.000 0.555 207 V N 1.477 121.318 119.914 -0.120 0.000 2.407 207 V HA -0.146 3.971 4.120 -0.006 0.000 0.248 207 V C 2.321 178.317 176.094 -0.164 0.000 1.055 207 V CA 2.521 64.743 62.300 -0.129 0.000 1.049 207 V CB -1.179 30.525 31.823 -0.198 0.000 0.662 207 V HN 0.958 nan 8.190 nan 0.000 0.455 208 E N 0.539 120.567 120.200 -0.286 0.000 2.077 208 E HA -0.189 4.158 4.350 -0.006 0.000 0.193 208 E C 2.050 178.638 176.600 -0.019 0.000 0.989 208 E CA 1.767 58.070 56.400 -0.162 0.000 0.800 208 E CB -0.342 29.263 29.700 -0.158 0.000 0.746 208 E HN 0.599 nan 8.360 nan 0.000 0.452 209 N N 0.209 118.881 118.700 -0.047 0.000 2.142 209 N HA -0.064 4.673 4.740 -0.006 0.000 0.186 209 N C 1.538 177.082 175.510 0.057 0.000 1.023 209 N CA 0.908 53.933 53.050 -0.041 0.000 0.852 209 N CB -0.086 38.378 38.487 -0.038 0.000 0.998 209 N HN 0.083 nan 8.380 nan 0.000 0.424 210 R N 0.230 120.785 120.500 0.091 0.000 2.115 210 R HA 0.085 4.421 4.340 -0.006 0.000 0.230 210 R C 1.562 177.990 176.300 0.214 0.000 1.111 210 R CA 1.155 57.361 56.100 0.176 0.000 0.976 210 R CB -0.124 30.252 30.300 0.126 0.000 0.870 210 R HN 0.156 nan 8.270 nan 0.000 0.445 211 A N 0.607 123.536 122.820 0.181 0.000 2.251 211 A HA 0.020 4.336 4.320 -0.006 0.000 0.209 211 A C 1.901 179.568 177.584 0.138 0.000 1.187 211 A CA -0.023 52.127 52.037 0.189 0.000 0.823 211 A CB -0.202 18.971 19.000 0.289 0.000 0.846 211 A HN 0.155 nan 8.150 nan 0.000 0.486 212 R N -0.469 120.099 120.500 0.113 0.000 2.083 212 R HA -0.179 4.157 4.340 -0.006 0.000 0.237 212 R C 1.996 178.363 176.300 0.112 0.000 1.137 212 R CA 1.938 58.069 56.100 0.050 0.000 0.951 212 R CB -0.402 29.803 30.300 -0.159 0.000 0.851 212 R HN 0.453 nan 8.270 nan 0.000 0.434 213 L N 0.480 121.807 121.223 0.174 0.000 1.989 213 L HA -0.145 4.192 4.340 -0.006 0.000 0.211 213 L C 2.242 179.062 176.870 -0.083 0.000 1.071 213 L CA 1.723 56.560 54.840 -0.005 0.000 0.749 213 L CB -0.814 40.995 42.059 -0.417 0.000 0.890 213 L HN 0.116 nan 8.230 nan 0.000 0.431 214 V N -0.597 119.278 119.914 -0.065 0.000 2.407 214 V HA -0.262 3.855 4.120 -0.006 0.000 0.248 214 V C 2.448 178.481 176.094 -0.101 0.000 1.055 214 V CA 2.121 64.353 62.300 -0.113 0.000 1.049 214 V CB -0.217 31.572 31.823 -0.057 0.000 0.662 214 V HN 0.525 nan 8.190 nan 0.000 0.455 215 L N -0.509 120.690 121.223 -0.040 0.000 2.156 215 L HA -0.101 4.236 4.340 -0.006 0.000 0.208 215 L C 2.541 179.390 176.870 -0.036 0.000 1.095 215 L CA 1.614 56.430 54.840 -0.039 0.000 0.770 215 L CB -0.591 41.459 42.059 -0.014 0.000 0.914 215 L HN 0.357 nan 8.230 nan 0.000 0.439 216 E N -0.232 119.959 120.200 -0.016 0.000 2.085 216 E HA -0.218 4.128 4.350 -0.006 0.000 0.194 216 E C 2.269 178.846 176.600 -0.038 0.000 0.994 216 E CA 1.438 57.836 56.400 -0.004 0.000 0.801 216 E CB -0.071 29.651 29.700 0.038 0.000 0.743 216 E HN 0.260 nan 8.360 nan 0.000 0.453 217 V N 0.594 120.447 119.914 -0.102 0.000 2.307 217 V HA -0.224 3.893 4.120 -0.006 0.000 0.245 217 V C 2.321 178.336 176.094 -0.132 0.000 1.045 217 V CA 1.276 63.475 62.300 -0.170 0.000 1.024 217 V CB -0.287 31.264 31.823 -0.453 0.000 0.651 217 V HN 0.137 nan 8.190 nan 0.000 0.449 218 V N 0.248 120.082 119.914 -0.133 0.000 2.287 218 V HA -0.287 3.829 4.120 -0.006 0.000 0.248 218 V C 2.301 178.366 176.094 -0.048 0.000 1.053 218 V CA 2.298 64.541 62.300 -0.094 0.000 1.027 218 V CB -0.713 31.057 31.823 -0.088 0.000 0.646 218 V HN 0.573 nan 8.190 nan 0.000 0.447 219 D N 0.227 120.607 120.400 -0.033 0.000 2.117 219 D HA -0.114 4.523 4.640 -0.006 0.000 0.197 219 D C 2.234 178.537 176.300 0.006 0.000 0.987 219 D CA 1.635 55.628 54.000 -0.011 0.000 0.829 219 D CB -0.281 40.516 40.800 -0.005 0.000 0.961 219 D HN 0.451 nan 8.370 nan 0.000 0.460 220 A N 0.827 123.653 122.820 0.010 0.000 1.933 220 A HA -0.138 4.179 4.320 -0.006 0.000 0.218 220 A C 2.463 180.079 177.584 0.053 0.000 1.175 220 A CA 1.995 54.054 52.037 0.035 0.000 0.628 220 A CB -0.691 18.338 19.000 0.047 0.000 0.814 220 A HN 0.246 nan 8.150 nan 0.000 0.444 221 V N -3.529 116.413 119.914 0.046 0.000 2.719 221 V HA -0.150 3.967 4.120 -0.006 0.000 0.252 221 V C 2.217 178.360 176.094 0.080 0.000 1.065 221 V CA 1.491 63.839 62.300 0.080 0.000 1.086 221 V CB -1.545 30.321 31.823 0.072 0.000 0.700 221 V HN 0.511 nan 8.190 nan 0.000 0.467 222 C N 1.266 120.586 119.300 0.033 0.000 2.440 222 C HA -0.111 4.345 4.460 -0.006 0.000 0.278 222 C C 2.785 177.808 174.990 0.055 0.000 1.295 222 C CA 1.784 60.817 59.018 0.024 0.000 1.738 222 C CB -1.708 26.028 27.740 -0.007 0.000 1.987 222 C HN 0.801 nan 8.230 nan 0.000 0.492 223 N N 0.773 119.504 118.700 0.052 0.000 2.216 223 N HA -0.167 4.569 4.740 -0.006 0.000 0.183 223 N C 1.764 177.325 175.510 0.086 0.000 1.017 223 N CA 1.331 54.416 53.050 0.058 0.000 0.861 223 N CB -0.139 38.373 38.487 0.042 0.000 0.986 223 N HN 0.504 nan 8.380 nan 0.000 0.428 224 E N -0.118 120.145 120.200 0.105 0.000 2.047 224 E HA -0.134 4.213 4.350 -0.006 0.000 0.191 224 E C 1.115 177.827 176.600 0.187 0.000 0.987 224 E CA 1.272 57.742 56.400 0.116 0.000 0.799 224 E CB -0.219 29.548 29.700 0.112 0.000 0.752 224 E HN 0.448 nan 8.360 nan 0.000 0.449 225 W N -0.507 120.796 121.300 0.005 0.000 4.462 225 W HA 0.564 5.221 4.660 -0.006 0.000 0.415 225 W C -0.261 176.256 176.519 -0.003 0.000 3.429 225 W CA 0.333 57.679 57.345 0.003 0.000 1.207 225 W CB 0.116 29.577 29.460 0.002 0.000 2.118 225 W HN -0.086 nan 8.180 nan 0.000 0.361 226 S N -0.782 114.968 115.700 0.084 0.000 2.535 226 S HA 0.516 4.983 4.470 -0.006 0.000 0.272 226 S C 0.359 174.860 174.600 -0.164 0.000 1.149 226 S CA 0.018 58.175 58.200 -0.072 0.000 0.888 226 S CB 1.199 64.317 63.200 -0.137 0.000 1.110 226 S HN 0.562 nan 8.310 nan 0.000 0.463 227 A N 2.384 125.142 122.820 -0.103 0.000 1.978 227 A HA -0.114 4.203 4.320 -0.006 0.000 0.220 227 A C 1.447 178.939 177.584 -0.153 0.000 1.170 227 A CA 2.277 54.249 52.037 -0.108 0.000 0.636 227 A CB -0.787 18.172 19.000 -0.069 0.000 0.810 227 A HN 0.935 nan 8.150 nan 0.000 0.448 228 D N -1.411 118.886 120.400 -0.172 0.000 2.363 228 D HA -0.067 4.570 4.640 -0.006 0.000 0.226 228 D C 1.362 177.497 176.300 -0.274 0.000 1.020 228 D CA 0.290 54.187 54.000 -0.172 0.000 0.892 228 D CB -0.244 40.475 40.800 -0.135 0.000 0.900 228 D HN 0.306 nan 8.370 nan 0.000 0.531 229 R N -0.130 120.113 120.500 -0.429 0.000 2.334 229 R HA 0.214 4.551 4.340 -0.006 0.000 0.212 229 R C 0.032 176.068 176.300 -0.440 0.000 0.897 229 R CA -0.222 55.493 56.100 -0.642 0.000 1.056 229 R CB 0.814 30.247 30.300 -1.446 0.000 1.046 229 R HN 0.193 nan 8.270 nan 0.000 0.513 230 I N 0.641 121.021 120.570 -0.317 0.000 2.354 230 I HA 0.379 4.546 4.170 -0.006 0.000 0.292 230 I C 0.751 176.634 176.117 -0.390 0.000 0.989 230 I CA -0.972 60.162 61.300 -0.277 0.000 1.188 230 I CB 1.063 38.954 38.000 -0.182 0.000 1.342 230 I HN -0.066 nan 8.210 nan 0.000 0.457 231 G N 5.928 114.359 108.800 -0.614 0.000 2.511 231 G HA2 0.805 4.761 3.960 -0.006 0.000 0.318 231 G HA3 0.805 4.761 3.960 -0.006 0.000 0.318 231 G C -1.309 173.223 174.900 -0.613 0.000 1.210 231 G CA -0.545 43.864 45.100 -1.151 0.000 0.969 231 G HN 0.536 nan 8.290 nan 0.000 0.484 232 I N -0.411 119.885 120.570 -0.456 0.000 2.686 232 I HA 0.605 4.771 4.170 -0.006 0.000 0.295 232 I C -0.704 175.355 176.117 -0.098 0.000 1.114 232 I CA -1.146 60.024 61.300 -0.216 0.000 1.038 232 I CB 2.194 40.083 38.000 -0.186 0.000 1.238 232 I HN 0.476 nan 8.210 nan 0.000 0.420 233 R N 6.746 127.181 120.500 -0.107 0.000 2.338 233 R HA 0.724 5.061 4.340 -0.006 0.000 0.317 233 R C -1.404 174.771 176.300 -0.208 0.000 0.968 233 R CA -0.538 55.455 56.100 -0.178 0.000 0.849 233 R CB 1.583 31.651 30.300 -0.387 0.000 1.128 233 R HN 0.527 nan 8.270 nan 0.000 0.448 234 V N 0.636 120.420 119.914 -0.216 0.000 3.001 234 V HA 0.695 4.811 4.120 -0.006 0.000 0.314 234 V C -0.431 175.480 176.094 -0.305 0.000 1.099 234 V CA -0.727 61.428 62.300 -0.241 0.000 0.989 234 V CB 2.136 33.871 31.823 -0.147 0.000 1.040 234 V HN 0.831 nan 8.190 nan 0.000 0.434 235 S N 0.525 115.957 115.700 -0.446 0.000 2.235 235 S HA 0.495 4.962 4.470 -0.006 0.000 0.152 235 S C -2.145 172.280 174.600 -0.293 0.000 1.649 235 S CA -0.670 57.192 58.200 -0.564 0.000 1.277 235 S CB 1.123 63.532 63.200 -1.318 0.000 1.299 235 S HN 0.788 nan 8.310 nan 0.000 0.388 236 P HA 0.361 nan 4.420 nan 0.000 0.261 236 P C -0.350 177.059 177.300 0.182 0.000 1.268 236 P CA -0.001 63.164 63.100 0.109 0.000 0.833 236 P CB 0.239 32.000 31.700 0.101 0.000 1.231 237 I N 0.106 120.841 120.570 0.274 0.000 2.466 237 I HA 0.547 4.713 4.170 -0.006 0.000 0.289 237 I C 0.849 177.181 176.117 0.358 0.000 1.026 237 I CA -0.078 61.322 61.300 0.168 0.000 1.078 237 I CB 0.929 38.855 38.000 -0.123 0.000 1.249 237 I HN 0.158 nan 8.210 nan 0.000 0.429 238 G N 5.119 114.033 108.800 0.191 0.000 2.610 238 G HA2 -0.096 3.861 3.960 -0.006 0.000 0.304 238 G HA3 -0.096 3.861 3.960 -0.006 0.000 0.304 238 G C -0.720 174.201 174.900 0.036 0.000 1.309 238 G CA -0.874 44.255 45.100 0.050 0.000 0.906 238 G HN 0.565 nan 8.290 nan 0.000 0.521 239 T N 0.488 114.873 114.554 -0.281 0.000 2.807 239 T HA 0.680 5.027 4.350 -0.006 0.000 0.279 239 T C -1.057 173.357 174.700 -0.476 0.000 0.993 239 T CA -0.079 61.921 62.100 -0.167 0.000 0.970 239 T CB 1.128 69.937 68.868 -0.098 0.000 0.950 239 T HN 0.598 nan 8.240 nan 0.000 0.441 240 F N 1.959 121.982 119.950 0.123 0.000 2.539 240 F HA 0.355 4.878 4.527 -0.006 0.000 0.328 240 F C 0.671 176.509 175.800 0.063 0.000 1.148 240 F CA -0.992 57.081 58.000 0.121 0.000 0.940 240 F CB 1.603 40.750 39.000 0.244 0.000 1.194 240 F HN 0.549 nan 8.300 nan 0.000 0.438 241 Q N 3.212 123.095 119.800 0.139 0.000 2.423 241 Q HA -0.333 4.004 4.340 -0.006 0.000 0.332 241 Q C -0.029 175.993 176.000 0.036 0.000 1.355 241 Q CA 0.717 56.563 55.803 0.071 0.000 0.947 241 Q CB -1.271 27.498 28.738 0.053 0.000 1.189 241 Q HN 0.891 nan 8.270 nan 0.000 0.418 242 N N -3.328 115.386 118.700 0.023 0.000 2.936 242 N HA -0.172 4.565 4.740 -0.006 0.000 0.236 242 N C -0.076 175.433 175.510 -0.003 0.000 0.930 242 N CA 1.384 54.435 53.050 0.002 0.000 0.966 242 N CB -1.613 36.869 38.487 -0.009 0.000 1.090 242 N HN 0.599 nan 8.380 nan 0.000 0.592 243 V N -0.415 119.513 119.914 0.023 0.000 2.347 243 V HA 0.665 4.782 4.120 -0.006 0.000 0.280 243 V C 0.486 176.613 176.094 0.056 0.000 1.021 243 V CA -0.864 61.418 62.300 -0.030 0.000 0.847 243 V CB 1.448 33.171 31.823 -0.166 0.000 0.990 243 V HN 0.190 nan 8.190 nan 0.000 0.444 244 D N 3.834 124.250 120.400 0.026 0.000 2.511 244 D HA 0.290 4.927 4.640 -0.006 0.000 0.276 244 D C 0.272 176.638 176.300 0.110 0.000 1.220 244 D CA -0.776 53.276 54.000 0.087 0.000 1.077 244 D CB 0.521 41.344 40.800 0.037 0.000 1.126 244 D HN 0.379 nan 8.370 nan 0.000 0.583 245 N N -1.046 117.737 118.700 0.139 0.000 2.282 245 N HA 0.327 5.064 4.740 -0.006 0.000 0.240 245 N C 0.211 175.772 175.510 0.085 0.000 1.182 245 N CA 0.411 53.556 53.050 0.158 0.000 0.874 245 N CB 0.815 39.433 38.487 0.218 0.000 1.126 245 N HN 0.751 nan 8.380 nan 0.000 0.516 246 G N 2.107 110.935 108.800 0.048 0.000 2.795 246 G HA2 -0.186 3.770 3.960 -0.006 0.000 0.664 246 G HA3 -0.186 3.770 3.960 -0.006 0.000 0.664 246 G C -2.186 172.724 174.900 0.017 0.000 1.381 246 G CA -0.724 44.392 45.100 0.026 0.000 0.853 246 G HN 0.034 nan 8.290 nan 0.000 0.545 247 P HA 0.105 nan 4.420 nan 0.000 0.245 247 P C 0.468 177.768 177.300 -0.001 0.000 1.212 247 P CA 0.766 63.866 63.100 -0.000 0.000 0.774 247 P CB -0.021 31.677 31.700 -0.004 0.000 0.999 248 N N -0.076 118.628 118.700 0.006 0.000 2.610 248 N HA 0.032 4.769 4.740 -0.006 0.000 0.307 248 N C 1.061 176.582 175.510 0.019 0.000 1.813 248 N CA -0.261 52.794 53.050 0.008 0.000 0.901 248 N CB 0.285 38.776 38.487 0.008 0.000 1.354 248 N HN 0.185 nan 8.380 nan 0.000 0.491 249 E N 0.554 120.758 120.200 0.007 0.000 2.110 249 E HA -0.289 4.057 4.350 -0.006 0.000 0.193 249 E C 1.454 178.058 176.600 0.007 0.000 0.988 249 E CA 1.072 57.483 56.400 0.017 0.000 0.804 249 E CB 0.081 29.784 29.700 0.005 0.000 0.745 249 E HN 0.550 nan 8.360 nan 0.000 0.458 250 E N 1.218 121.395 120.200 -0.038 0.000 2.047 250 E HA -0.179 4.168 4.350 -0.006 0.000 0.191 250 E C 2.160 178.837 176.600 0.129 0.000 0.987 250 E CA 1.164 57.562 56.400 -0.003 0.000 0.799 250 E CB -0.209 29.457 29.700 -0.057 0.000 0.752 250 E HN 0.339 nan 8.360 nan 0.000 0.449 251 A N 1.183 124.057 122.820 0.089 0.000 1.908 251 A HA -0.226 4.091 4.320 -0.006 0.000 0.218 251 A C 1.840 179.504 177.584 0.132 0.000 1.181 251 A CA 1.981 54.079 52.037 0.102 0.000 0.627 251 A CB -0.650 18.386 19.000 0.061 0.000 0.818 251 A HN 0.312 nan 8.150 nan 0.000 0.445 252 D N -0.083 120.386 120.400 0.115 0.000 2.144 252 D HA -0.014 4.622 4.640 -0.006 0.000 0.199 252 D C 2.214 178.634 176.300 0.200 0.000 0.984 252 D CA 1.422 55.511 54.000 0.148 0.000 0.834 252 D CB -0.387 40.475 40.800 0.104 0.000 0.955 252 D HN 0.426 nan 8.370 nan 0.000 0.465 253 A N 0.540 123.463 122.820 0.172 0.000 1.902 253 A HA -0.111 4.206 4.320 -0.006 0.000 0.217 253 A C 2.328 180.001 177.584 0.149 0.000 1.181 253 A CA 0.893 53.036 52.037 0.177 0.000 0.623 253 A CB -0.712 18.436 19.000 0.247 0.000 0.818 253 A HN 0.216 nan 8.150 nan 0.000 0.443 254 L N -2.009 119.312 121.223 0.163 0.000 2.093 254 L HA -0.162 4.174 4.340 -0.006 0.000 0.208 254 L C 2.583 179.507 176.870 0.090 0.000 1.085 254 L CA 1.607 56.503 54.840 0.093 0.000 0.755 254 L CB -0.755 41.361 42.059 0.095 0.000 0.904 254 L HN 0.608 nan 8.230 nan 0.000 0.435 255 Y N 0.915 121.239 120.300 0.039 0.000 2.053 255 Y HA -0.314 4.232 4.550 -0.006 0.000 0.277 255 Y C 2.482 178.399 175.900 0.028 0.000 1.159 255 Y CA 1.639 59.758 58.100 0.031 0.000 1.125 255 Y CB -0.397 38.082 38.460 0.032 0.000 0.969 255 Y HN -0.023 nan 8.280 nan 0.000 0.492 256 L N -0.166 121.013 121.223 -0.073 0.000 2.042 256 L HA -0.256 4.081 4.340 -0.006 0.000 0.210 256 L C 2.392 179.159 176.870 -0.172 0.000 1.076 256 L CA 2.093 56.837 54.840 -0.160 0.000 0.749 256 L CB -0.513 41.563 42.059 0.028 0.000 0.893 256 L HN 0.422 nan 8.230 nan 0.000 0.432 257 I N -0.443 120.069 120.570 -0.096 0.000 2.315 257 I HA -0.287 3.879 4.170 -0.006 0.000 0.248 257 I C 2.386 178.476 176.117 -0.045 0.000 1.117 257 I CA 1.046 62.299 61.300 -0.078 0.000 1.404 257 I CB -0.201 37.753 38.000 -0.077 0.000 1.071 257 I HN 0.289 nan 8.210 nan 0.000 0.419 258 E N 0.528 120.674 120.200 -0.090 0.000 2.085 258 E HA -0.230 4.117 4.350 -0.006 0.000 0.194 258 E C 2.090 178.620 176.600 -0.116 0.000 0.994 258 E CA 1.040 57.391 56.400 -0.081 0.000 0.801 258 E CB -0.010 29.644 29.700 -0.077 0.000 0.743 258 E HN 0.408 nan 8.360 nan 0.000 0.453 259 E N 0.653 120.699 120.200 -0.257 0.000 2.077 259 E HA -0.151 4.196 4.350 -0.006 0.000 0.193 259 E C 2.306 178.848 176.600 -0.098 0.000 0.989 259 E CA 0.667 56.928 56.400 -0.231 0.000 0.800 259 E CB -0.203 29.259 29.700 -0.397 0.000 0.746 259 E HN 0.313 nan 8.360 nan 0.000 0.452 260 L N 0.531 121.714 121.223 -0.067 0.000 2.083 260 L HA -0.171 4.166 4.340 -0.006 0.000 0.209 260 L C 2.534 179.480 176.870 0.126 0.000 1.083 260 L CA 1.174 56.028 54.840 0.023 0.000 0.752 260 L CB -0.533 41.536 42.059 0.017 0.000 0.899 260 L HN 0.060 nan 8.230 nan 0.000 0.433 261 A N 0.006 122.916 122.820 0.151 0.000 1.972 261 A HA -0.208 4.109 4.320 -0.006 0.000 0.219 261 A C 2.269 179.876 177.584 0.038 0.000 1.169 261 A CA 1.487 53.589 52.037 0.108 0.000 0.635 261 A CB -0.342 18.695 19.000 0.062 0.000 0.810 261 A HN 0.328 nan 8.150 nan 0.000 0.446 262 K N -0.882 119.531 120.400 0.021 0.000 2.281 262 K HA -0.126 4.190 4.320 -0.006 0.000 0.203 262 K C 1.804 178.399 176.600 -0.010 0.000 1.046 262 K CA 1.348 57.635 56.287 -0.001 0.000 0.938 262 K CB -0.084 32.407 32.500 -0.016 0.000 0.737 262 K HN 0.233 nan 8.250 nan 0.000 0.458 263 R N -0.527 119.971 120.500 -0.003 0.000 2.297 263 R HA 0.069 4.406 4.340 -0.006 0.000 0.197 263 R C 0.737 177.023 176.300 -0.023 0.000 0.943 263 R CA 0.600 56.692 56.100 -0.012 0.000 1.038 263 R CB 0.258 30.551 30.300 -0.011 0.000 0.957 263 R HN 0.310 nan 8.270 nan 0.000 0.484 264 G N 1.875 110.656 108.800 -0.032 0.000 2.273 264 G HA2 -0.291 3.666 3.960 -0.006 0.000 0.280 264 G HA3 -0.291 3.666 3.960 -0.006 0.000 0.280 264 G C 0.329 175.193 174.900 -0.060 0.000 1.047 264 G CA 0.601 45.659 45.100 -0.071 0.000 0.869 264 G HN 0.474 nan 8.290 nan 0.000 0.502 265 I N -3.233 117.334 120.570 -0.005 0.000 3.138 265 I HA 0.667 4.833 4.170 -0.006 0.000 0.288 265 I C 1.588 177.733 176.117 0.046 0.000 1.148 265 I CA -0.282 61.021 61.300 0.006 0.000 1.315 265 I CB 0.571 38.586 38.000 0.025 0.000 1.426 265 I HN 0.125 nan 8.210 nan 0.000 0.615 266 A N 2.561 125.377 122.820 -0.005 0.000 1.898 266 A HA 0.048 4.365 4.320 -0.006 0.000 0.216 266 A C 0.625 178.369 177.584 0.267 0.000 1.181 266 A CA 1.651 53.723 52.037 0.059 0.000 0.620 266 A CB -0.569 18.428 19.000 -0.005 0.000 0.819 266 A HN 0.936 nan 8.150 nan 0.000 0.442 267 Y N -4.359 116.054 120.300 0.188 0.000 2.656 267 Y HA 0.650 5.197 4.550 -0.005 0.000 0.334 267 Y C -1.584 174.303 175.900 -0.021 0.000 1.179 267 Y CA -2.498 55.723 58.100 0.202 0.000 1.050 267 Y CB 0.618 39.127 38.460 0.082 0.000 1.308 267 Y HN 0.088 nan 8.280 nan 0.000 0.456 268 L N 3.103 124.331 121.223 0.009 0.000 2.343 268 L HA 0.501 4.838 4.340 -0.006 0.000 0.278 268 L C -1.415 175.482 176.870 0.045 0.000 0.996 268 L CA -0.356 54.309 54.840 -0.292 0.000 0.831 268 L CB 1.122 42.559 42.059 -1.037 0.000 1.232 268 L HN 0.932 nan 8.230 nan 0.000 0.413 269 H N 6.269 125.359 119.070 0.033 0.000 2.581 269 H HA 0.443 4.996 4.556 -0.005 0.000 0.308 269 H C -0.910 174.378 175.328 -0.067 0.000 1.040 269 H CA -1.055 54.995 56.048 0.002 0.000 1.231 269 H CB 0.899 30.725 29.762 0.106 0.000 1.396 269 H HN 0.495 nan 8.280 nan 0.000 0.467 270 M N 4.036 123.739 119.600 0.171 0.000 2.063 270 M HA 0.069 4.545 4.480 -0.006 0.000 0.348 270 M C 0.163 176.501 176.300 0.064 0.000 1.180 270 M CA -0.152 55.206 55.300 0.098 0.000 1.059 270 M CB 0.935 33.635 32.600 0.168 0.000 1.544 270 M HN 0.439 nan 8.290 nan 0.000 0.447 271 S N 2.910 118.585 115.700 -0.042 0.000 2.405 271 S HA 0.163 4.630 4.470 -0.006 0.000 0.291 271 S C 1.020 175.711 174.600 0.151 0.000 1.137 271 S CA -0.286 57.928 58.200 0.024 0.000 1.061 271 S CB 0.284 63.506 63.200 0.036 0.000 1.001 271 S HN 0.664 nan 8.310 nan 0.000 0.507 272 E N 2.514 122.790 120.200 0.126 0.000 2.230 272 E HA 0.050 4.397 4.350 -0.006 0.000 0.192 272 E C 0.465 177.241 176.600 0.294 0.000 0.987 272 E CA 0.550 56.963 56.400 0.023 0.000 0.841 272 E CB 0.362 29.843 29.700 -0.364 0.000 0.783 272 E HN 0.788 nan 8.360 nan 0.000 0.481 273 T N -1.311 113.447 114.554 0.340 0.000 2.883 273 T HA 0.155 4.501 4.350 -0.006 0.000 0.301 273 T C -0.719 174.174 174.700 0.321 0.000 1.158 273 T CA -1.204 61.050 62.100 0.255 0.000 1.007 273 T CB 2.224 71.141 68.868 0.082 0.000 1.186 273 T HN 0.004 nan 8.240 nan 0.000 0.499 274 D N 0.633 121.015 120.400 -0.030 0.000 2.377 274 D HA 0.116 4.753 4.640 -0.006 0.000 0.245 274 D C 1.011 177.339 176.300 0.047 0.000 1.196 274 D CA -0.681 53.331 54.000 0.020 0.000 0.962 274 D CB 0.931 41.603 40.800 -0.213 0.000 1.127 274 D HN 0.527 nan 8.370 nan 0.000 0.471 275 L N 0.687 121.950 121.223 0.066 0.000 2.131 275 L HA -0.096 4.241 4.340 -0.006 0.000 0.210 275 L C 1.794 178.699 176.870 0.059 0.000 1.092 275 L CA 1.061 55.952 54.840 0.086 0.000 0.759 275 L CB -0.634 41.497 42.059 0.121 0.000 0.903 275 L HN 0.472 nan 8.230 nan 0.000 0.435 276 A N -0.390 122.447 122.820 0.028 0.000 2.372 276 A HA 0.490 4.806 4.320 -0.006 0.000 0.271 276 A C 0.811 178.388 177.584 -0.012 0.000 1.470 276 A CA 0.220 52.264 52.037 0.011 0.000 0.827 276 A CB -0.568 18.432 19.000 0.001 0.000 1.405 276 A HN 0.225 nan 8.150 nan 0.000 0.536 277 G N -2.408 106.378 108.800 -0.024 0.000 2.510 277 G HA2 0.550 4.507 3.960 -0.006 0.000 0.280 277 G HA3 0.550 4.507 3.960 -0.006 0.000 0.280 277 G C 0.048 174.905 174.900 -0.072 0.000 1.386 277 G CA -0.120 44.962 45.100 -0.030 0.000 1.047 277 G HN 1.622 nan 8.290 nan 0.000 0.527 278 G N -1.449 107.321 108.800 -0.050 0.000 2.703 278 G HA2 0.520 4.477 3.960 -0.006 0.000 0.294 278 G HA3 0.520 4.477 3.960 -0.006 0.000 0.294 278 G C -1.191 173.706 174.900 -0.005 0.000 1.451 278 G CA -0.970 44.096 45.100 -0.058 0.000 0.869 278 G HN 0.618 nan 8.290 nan 0.000 0.516 279 K N 1.973 122.377 120.400 0.007 0.000 2.382 279 K HA 0.396 4.713 4.320 -0.006 0.000 0.275 279 K C -2.016 174.634 176.600 0.083 0.000 1.009 279 K CA -0.904 55.400 56.287 0.028 0.000 0.970 279 K CB 0.551 33.060 32.500 0.014 0.000 0.934 279 K HN 0.333 nan 8.250 nan 0.000 0.479 280 P HA -0.022 nan 4.420 nan 0.000 0.272 280 P C -0.876 176.562 177.300 0.229 0.000 1.223 280 P CA -0.197 62.964 63.100 0.102 0.000 0.784 280 P CB 0.359 32.084 31.700 0.042 0.000 0.923 281 Y N 0.439 120.765 120.300 0.044 0.000 2.497 281 Y HA 0.067 4.614 4.550 -0.006 0.000 0.334 281 Y C 1.721 177.674 175.900 0.089 0.000 1.199 281 Y CA -0.763 57.391 58.100 0.089 0.000 1.425 281 Y CB 0.008 38.591 38.460 0.205 0.000 1.291 281 Y HN 0.352 nan 8.280 nan 0.000 0.562 282 S N 1.777 117.609 115.700 0.221 0.000 2.592 282 S HA 0.155 4.622 4.470 -0.006 0.000 0.271 282 S C 0.874 175.591 174.600 0.196 0.000 1.326 282 S CA -0.669 57.628 58.200 0.162 0.000 1.024 282 S CB 1.054 64.318 63.200 0.107 0.000 0.921 282 S HN 0.712 nan 8.310 nan 0.000 0.527 283 E N 1.382 121.659 120.200 0.129 0.000 2.110 283 E HA -0.136 4.211 4.350 -0.006 0.000 0.193 283 E C 2.316 178.976 176.600 0.099 0.000 0.988 283 E CA 1.184 57.648 56.400 0.107 0.000 0.804 283 E CB -0.442 29.299 29.700 0.068 0.000 0.745 283 E HN 0.850 nan 8.360 nan 0.000 0.458 284 A N 1.137 124.017 122.820 0.099 0.000 1.908 284 A HA -0.210 4.107 4.320 -0.006 0.000 0.218 284 A C 1.964 179.609 177.584 0.103 0.000 1.181 284 A CA 1.248 53.336 52.037 0.085 0.000 0.627 284 A CB -0.736 18.312 19.000 0.081 0.000 0.818 284 A HN 0.331 nan 8.150 nan 0.000 0.445 285 F N 0.699 120.646 119.950 -0.005 0.000 2.146 285 F HA -0.123 4.400 4.527 -0.006 0.000 0.298 285 F C 2.378 178.172 175.800 -0.009 0.000 1.096 285 F CA 1.695 59.671 58.000 -0.041 0.000 1.275 285 F CB -0.286 38.641 39.000 -0.122 0.000 1.008 285 F HN 0.113 nan 8.300 nan 0.000 0.480 286 R N -0.101 120.413 120.500 0.024 0.000 2.117 286 R HA -0.203 4.134 4.340 -0.006 0.000 0.243 286 R C 2.208 178.444 176.300 -0.107 0.000 1.143 286 R CA 1.623 57.703 56.100 -0.033 0.000 0.968 286 R CB -0.595 29.777 30.300 0.119 0.000 0.863 286 R HN 0.414 nan 8.270 nan 0.000 0.444 287 Q N 0.707 120.470 119.800 -0.061 0.000 2.119 287 Q HA -0.118 4.218 4.340 -0.006 0.000 0.201 287 Q C 1.902 177.841 176.000 -0.102 0.000 0.972 287 Q CA 1.337 57.107 55.803 -0.055 0.000 0.847 287 Q CB -0.034 28.694 28.738 -0.016 0.000 0.903 287 Q HN 0.393 nan 8.270 nan 0.000 0.433 288 K N -0.003 120.302 120.400 -0.158 0.000 2.097 288 K HA -0.050 4.266 4.320 -0.006 0.000 0.205 288 K C 2.198 178.655 176.600 -0.239 0.000 1.050 288 K CA 0.905 57.090 56.287 -0.170 0.000 0.938 288 K CB 0.037 32.447 32.500 -0.151 0.000 0.718 288 K HN -0.005 nan 8.250 nan 0.000 0.442 289 V N 1.365 121.041 119.914 -0.397 0.000 2.307 289 V HA -0.209 3.908 4.120 -0.006 0.000 0.245 289 V C 2.362 178.364 176.094 -0.155 0.000 1.045 289 V CA 1.580 63.682 62.300 -0.331 0.000 1.024 289 V CB -0.414 31.155 31.823 -0.424 0.000 0.651 289 V HN 0.208 nan 8.190 nan 0.000 0.449 290 R N 1.523 121.951 120.500 -0.120 0.000 2.105 290 R HA -0.203 4.133 4.340 -0.006 0.000 0.239 290 R C 2.181 178.444 176.300 -0.063 0.000 1.135 290 R CA 2.170 58.237 56.100 -0.054 0.000 0.967 290 R CB -0.690 29.588 30.300 -0.036 0.000 0.861 290 R HN 0.805 nan 8.270 nan 0.000 0.442 291 E N -0.818 119.338 120.200 -0.073 0.000 2.482 291 E HA -0.094 4.253 4.350 -0.006 0.000 0.196 291 E C 1.284 177.821 176.600 -0.105 0.000 1.047 291 E CA 0.532 56.896 56.400 -0.059 0.000 0.869 291 E CB -0.022 29.660 29.700 -0.030 0.000 0.836 291 E HN 0.265 nan 8.360 nan 0.000 0.520 292 R N -0.544 119.876 120.500 -0.134 0.000 2.334 292 R HA 0.223 4.560 4.340 -0.006 0.000 0.212 292 R C -0.604 175.537 176.300 -0.265 0.000 0.897 292 R CA -0.097 55.911 56.100 -0.153 0.000 1.056 292 R CB 0.461 30.716 30.300 -0.075 0.000 1.046 292 R HN 0.082 nan 8.270 nan 0.000 0.513 293 F N 0.038 119.696 119.950 -0.487 0.000 2.539 293 F HA 0.275 4.799 4.527 -0.006 0.000 0.318 293 F C -0.019 175.488 175.800 -0.488 0.000 1.135 293 F CA -1.014 56.718 58.000 -0.446 0.000 0.915 293 F CB 1.319 40.194 39.000 -0.207 0.000 1.176 293 F HN -0.022 nan 8.300 nan 0.000 0.440 294 H N 3.190 121.815 119.070 -0.742 0.000 2.505 294 H HA 0.399 4.952 4.556 -0.006 0.000 0.286 294 H C 0.836 175.848 175.328 -0.526 0.000 1.072 294 H CA 0.009 55.779 56.048 -0.464 0.000 1.141 294 H CB 0.432 30.004 29.762 -0.317 0.000 1.550 294 H HN 0.648 nan 8.280 nan 0.000 0.547 295 G N -0.071 108.216 108.800 -0.855 0.000 2.795 295 G HA2 0.401 4.357 3.960 -0.006 0.000 0.267 295 G HA3 0.401 4.357 3.960 -0.006 0.000 0.267 295 G C -0.633 174.375 174.900 0.180 0.000 1.362 295 G CA -0.613 44.337 45.100 -0.250 0.000 1.048 295 G HN 0.077 nan 8.290 nan 0.000 0.547 296 V N 0.439 120.525 119.914 0.287 0.000 2.637 296 V HA 0.222 4.339 4.120 -0.006 0.000 0.296 296 V C 0.106 176.360 176.094 0.267 0.000 1.046 296 V CA 0.302 62.733 62.300 0.219 0.000 1.066 296 V CB 0.897 32.812 31.823 0.154 0.000 0.968 296 V HN 0.345 nan 8.190 nan 0.000 0.483 297 I N 6.028 126.659 120.570 0.102 0.000 2.378 297 I HA 0.472 4.638 4.170 -0.006 0.000 0.291 297 I C -0.447 175.584 176.117 -0.144 0.000 0.992 297 I CA -0.343 60.959 61.300 0.003 0.000 1.154 297 I CB 1.629 39.638 38.000 0.016 0.000 1.315 297 I HN 0.410 nan 8.210 nan 0.000 0.448 298 I N 5.102 125.544 120.570 -0.212 0.000 2.378 298 I HA 0.446 4.613 4.170 -0.006 0.000 0.291 298 I C 0.629 176.577 176.117 -0.282 0.000 0.992 298 I CA -0.420 60.630 61.300 -0.415 0.000 1.154 298 I CB 1.749 39.321 38.000 -0.713 0.000 1.315 298 I HN 0.592 nan 8.210 nan 0.000 0.448 299 G N 4.336 112.904 108.800 -0.386 0.000 2.367 299 G HA2 0.767 4.723 3.960 -0.006 0.000 0.314 299 G HA3 0.767 4.723 3.960 -0.006 0.000 0.314 299 G C -0.904 173.620 174.900 -0.627 0.000 1.130 299 G CA -0.341 44.545 45.100 -0.357 0.000 0.864 299 G HN 0.803 nan 8.290 nan 0.000 0.486 300 A N 0.212 122.884 122.820 -0.246 0.000 2.572 300 A HA 0.978 5.295 4.320 -0.006 0.000 0.295 300 A C -0.048 177.646 177.584 0.184 0.000 1.072 300 A CA -0.135 51.815 52.037 -0.144 0.000 0.691 300 A CB 1.671 20.721 19.000 0.082 0.000 1.291 300 A HN 2.486 nan 8.150 nan 0.000 0.404 301 G N -0.132 108.817 108.800 0.248 0.000 2.594 301 G HA2 0.565 4.521 3.960 -0.006 0.000 0.422 301 G HA3 0.565 4.521 3.960 -0.006 0.000 0.422 301 G C 0.560 175.595 174.900 0.226 0.000 1.190 301 G CA 0.816 46.052 45.100 0.226 0.000 1.234 301 G HN 2.623 nan 8.290 nan 0.000 0.584 302 A N 0.159 123.100 122.820 0.201 0.000 2.783 302 A HA -0.168 4.149 4.320 -0.006 0.000 0.292 302 A C 0.500 178.185 177.584 0.169 0.000 1.495 302 A CA 1.511 53.645 52.037 0.162 0.000 0.787 302 A CB -2.120 16.935 19.000 0.090 0.000 1.017 302 A HN 1.982 nan 8.150 nan 0.000 0.516 303 Y N 0.832 121.161 120.300 0.048 0.000 2.346 303 Y HA 0.426 4.973 4.550 -0.006 0.000 0.330 303 Y C 1.634 177.667 175.900 0.222 0.000 1.178 303 Y CA 0.694 58.824 58.100 0.050 0.000 1.331 303 Y CB 0.757 39.141 38.460 -0.126 0.000 1.253 303 Y HN 0.612 nan 8.280 nan 0.000 0.529 304 T N -1.172 113.544 114.554 0.270 0.000 2.902 304 T HA 0.538 4.884 4.350 -0.006 0.000 0.280 304 T C 1.214 176.117 174.700 0.339 0.000 0.992 304 T CA -0.389 61.866 62.100 0.259 0.000 1.015 304 T CB 1.520 70.454 68.868 0.110 0.000 1.044 304 T HN 0.720 nan 8.240 nan 0.000 0.520 305 A N 0.828 123.791 122.820 0.238 0.000 1.940 305 A HA -0.106 4.211 4.320 -0.006 0.000 0.219 305 A C 2.128 179.794 177.584 0.137 0.000 1.176 305 A CA 1.817 53.972 52.037 0.197 0.000 0.631 305 A CB -1.037 18.002 19.000 0.066 0.000 0.814 305 A HN 0.913 nan 8.150 nan 0.000 0.446 306 E N -0.234 120.023 120.200 0.096 0.000 2.072 306 E HA -0.145 4.202 4.350 -0.006 0.000 0.191 306 E C 2.014 178.646 176.600 0.052 0.000 0.985 306 E CA 1.477 57.912 56.400 0.059 0.000 0.801 306 E CB -0.192 29.531 29.700 0.038 0.000 0.750 306 E HN 0.701 nan 8.360 nan 0.000 0.452 307 K N 0.335 120.768 120.400 0.055 0.000 2.057 307 K HA -0.073 4.244 4.320 -0.006 0.000 0.206 307 K C 2.084 178.738 176.600 0.090 0.000 1.050 307 K CA 1.194 57.481 56.287 0.000 0.000 0.935 307 K CB -0.136 32.273 32.500 -0.152 0.000 0.715 307 K HN 0.143 nan 8.250 nan 0.000 0.439 308 A N 1.621 124.572 122.820 0.219 0.000 1.902 308 A HA -0.166 4.150 4.320 -0.006 0.000 0.217 308 A C 1.921 179.536 177.584 0.051 0.000 1.181 308 A CA 1.544 53.693 52.037 0.185 0.000 0.623 308 A CB -0.429 18.661 19.000 0.150 0.000 0.818 308 A HN 0.359 nan 8.150 nan 0.000 0.443 309 E N -0.136 120.084 120.200 0.034 0.000 2.077 309 E HA -0.209 4.138 4.350 -0.006 0.000 0.193 309 E C 1.695 178.299 176.600 0.006 0.000 0.989 309 E CA 1.462 57.860 56.400 -0.002 0.000 0.800 309 E CB -0.433 29.270 29.700 0.004 0.000 0.746 309 E HN 0.741 nan 8.360 nan 0.000 0.452 310 D N 0.669 121.081 120.400 0.019 0.000 2.106 310 D HA -0.148 4.489 4.640 -0.006 0.000 0.191 310 D C 2.082 178.390 176.300 0.013 0.000 0.997 310 D CA 1.140 55.148 54.000 0.013 0.000 0.834 310 D CB -0.082 40.722 40.800 0.008 0.000 0.956 310 D HN 0.077 nan 8.370 nan 0.000 0.448 311 L N -0.175 121.064 121.223 0.026 0.000 2.131 311 L HA 0.011 4.348 4.340 -0.006 0.000 0.206 311 L C 2.535 179.409 176.870 0.007 0.000 1.087 311 L CA 0.359 55.217 54.840 0.031 0.000 0.767 311 L CB -0.251 41.853 42.059 0.075 0.000 0.917 311 L HN 0.158 nan 8.230 nan 0.000 0.441 312 I N 0.085 120.646 120.570 -0.014 0.000 2.252 312 I HA -0.190 3.977 4.170 -0.006 0.000 0.245 312 I C 2.561 178.661 176.117 -0.028 0.000 1.102 312 I CA 1.431 62.704 61.300 -0.044 0.000 1.385 312 I CB -0.653 37.298 38.000 -0.083 0.000 1.064 312 I HN 0.250 nan 8.210 nan 0.000 0.414 313 G N 0.375 109.165 108.800 -0.018 0.000 2.443 313 G HA2 -0.211 3.745 3.960 -0.006 0.000 0.219 313 G HA3 -0.211 3.745 3.960 -0.006 0.000 0.219 313 G C 1.690 176.588 174.900 -0.004 0.000 1.131 313 G CA 0.386 45.480 45.100 -0.010 0.000 0.775 313 G HN 0.305 nan 8.290 nan 0.000 0.547 314 K N -0.245 120.155 120.400 0.000 0.000 2.486 314 K HA 0.176 4.492 4.320 -0.006 0.000 0.194 314 K C 1.655 178.256 176.600 0.002 0.000 1.033 314 K CA 0.406 56.696 56.287 0.005 0.000 1.004 314 K CB 0.039 32.545 32.500 0.012 0.000 0.798 314 K HN 0.307 nan 8.250 nan 0.000 0.495 315 G N 1.181 109.978 108.800 -0.004 0.000 2.160 315 G HA2 -0.265 3.691 3.960 -0.006 0.000 0.251 315 G HA3 -0.265 3.691 3.960 -0.006 0.000 0.251 315 G C 0.559 175.456 174.900 -0.005 0.000 1.008 315 G CA 0.201 45.296 45.100 -0.007 0.000 0.724 315 G HN 0.256 nan 8.290 nan 0.000 0.514 316 L N -0.459 120.764 121.223 0.000 0.000 2.307 316 L HA 0.406 4.743 4.340 -0.006 0.000 0.211 316 L C 1.658 178.529 176.870 0.002 0.000 1.099 316 L CA 1.236 56.080 54.840 0.007 0.000 0.816 316 L CB -0.119 41.957 42.059 0.027 0.000 0.952 316 L HN 0.639 nan 8.230 nan 0.000 0.455 317 I N -5.998 114.562 120.570 -0.017 0.000 3.095 317 I HA 0.348 4.515 4.170 -0.006 0.000 0.310 317 I C -0.610 175.452 176.117 -0.091 0.000 1.196 317 I CA -0.779 60.490 61.300 -0.052 0.000 0.985 317 I CB 2.162 40.118 38.000 -0.074 0.000 1.250 317 I HN -0.215 nan 8.210 nan 0.000 0.446 318 D N 1.807 122.124 120.400 -0.138 0.000 2.422 318 D HA 0.389 5.026 4.640 -0.006 0.000 0.218 318 D C 0.486 176.606 176.300 -0.300 0.000 1.047 318 D CA 0.589 54.490 54.000 -0.165 0.000 0.885 318 D CB 1.601 42.332 40.800 -0.114 0.000 1.035 318 D HN 0.680 nan 8.370 nan 0.000 0.502 319 A N 0.380 122.930 122.820 -0.449 0.000 2.602 319 A HA 0.583 4.899 4.320 -0.006 0.000 0.290 319 A C -1.643 175.484 177.584 -0.762 0.000 1.114 319 A CA -0.598 50.991 52.037 -0.746 0.000 0.683 319 A CB 2.191 20.355 19.000 -1.394 0.000 1.281 319 A HN -0.064 nan 8.150 nan 0.000 0.416 320 V N 0.089 119.495 119.914 -0.846 0.000 2.656 320 V HA 0.806 4.922 4.120 -0.006 0.000 0.307 320 V C -0.148 175.432 176.094 -0.858 0.000 1.051 320 V CA 0.044 61.774 62.300 -0.949 0.000 0.893 320 V CB 1.531 32.717 31.823 -1.061 0.000 0.999 320 V HN 1.980 nan 8.190 nan 0.000 0.426 321 A N 6.426 128.811 122.820 -0.725 0.000 2.260 321 A HA 0.822 5.138 4.320 -0.006 0.000 0.314 321 A C -0.955 176.405 177.584 -0.372 0.000 1.257 321 A CA -0.354 51.476 52.037 -0.345 0.000 0.871 321 A CB 0.247 19.177 19.000 -0.118 0.000 1.166 321 A HN 0.737 nan 8.150 nan 0.000 0.522 322 F N 1.924 121.926 119.950 0.088 0.000 2.404 322 F HA 0.541 5.065 4.527 -0.006 0.000 0.339 322 F C 1.318 177.222 175.800 0.173 0.000 1.105 322 F CA 0.569 58.643 58.000 0.122 0.000 1.087 322 F CB 1.995 41.061 39.000 0.111 0.000 1.143 322 F HN 0.660 nan 8.300 nan 0.000 0.491 323 G N 2.279 111.247 108.800 0.280 0.000 2.728 323 G HA2 0.037 3.993 3.960 -0.006 0.000 0.223 323 G HA3 0.037 3.993 3.960 -0.006 0.000 0.223 323 G C 1.432 176.385 174.900 0.089 0.000 1.379 323 G CA -0.221 44.977 45.100 0.164 0.000 0.870 323 G HN 0.515 nan 8.290 nan 0.000 0.591 324 R N 0.660 121.176 120.500 0.027 0.000 2.120 324 R HA -0.023 4.313 4.340 -0.006 0.000 0.234 324 R C 2.035 178.300 176.300 -0.059 0.000 1.123 324 R CA 1.411 57.463 56.100 -0.080 0.000 0.975 324 R CB -0.151 30.158 30.300 0.014 0.000 0.866 324 R HN 0.244 nan 8.270 nan 0.000 0.446 325 D N -0.395 120.001 120.400 -0.008 0.000 2.182 325 D HA -0.180 4.456 4.640 -0.006 0.000 0.201 325 D C 1.417 177.594 176.300 -0.205 0.000 0.986 325 D CA 1.265 55.189 54.000 -0.127 0.000 0.847 325 D CB -0.094 40.585 40.800 -0.203 0.000 0.942 325 D HN 0.238 nan 8.370 nan 0.000 0.467 326 Y N 0.800 121.045 120.300 -0.093 0.000 2.337 326 Y HA 0.034 4.581 4.550 -0.005 0.000 0.293 326 Y C 2.311 178.090 175.900 -0.202 0.000 1.123 326 Y CA 0.185 58.214 58.100 -0.119 0.000 1.201 326 Y CB -0.167 38.266 38.460 -0.045 0.000 1.011 326 Y HN -0.064 nan 8.280 nan 0.000 0.545 327 I N -0.775 119.755 120.570 -0.068 0.000 2.151 327 I HA -0.374 3.792 4.170 -0.006 0.000 0.243 327 I C 2.316 178.098 176.117 -0.559 0.000 1.080 327 I CA 1.692 62.874 61.300 -0.195 0.000 1.339 327 I CB -0.522 37.283 38.000 -0.325 0.000 1.039 327 I HN 0.178 nan 8.210 nan 0.000 0.409 328 A N -0.375 122.033 122.820 -0.686 0.000 2.218 328 A HA 0.078 4.394 4.320 -0.006 0.000 0.209 328 A C 0.604 177.849 177.584 -0.564 0.000 1.168 328 A CA 0.386 51.689 52.037 -1.223 0.000 0.804 328 A CB -0.122 18.537 19.000 -0.569 0.000 0.834 328 A HN 0.426 nan 8.150 nan 0.000 0.482 329 N N 0.038 118.541 118.700 -0.327 0.000 2.640 329 N HA 0.179 4.915 4.740 -0.006 0.000 0.262 329 N C -2.671 172.741 175.510 -0.164 0.000 1.174 329 N CA -0.990 51.937 53.050 -0.204 0.000 0.791 329 N CB 1.904 40.243 38.487 -0.246 0.000 1.279 329 N HN -0.002 nan 8.380 nan 0.000 0.535 330 P HA -0.114 nan 4.420 nan 0.000 0.217 330 P C 0.293 177.611 177.300 0.030 0.000 1.150 330 P CA 1.446 64.546 63.100 -0.000 0.000 0.832 330 P CB 0.145 31.837 31.700 -0.014 0.000 0.787 331 D N -0.351 120.029 120.400 -0.033 0.000 2.889 331 D HA 0.022 4.658 4.640 -0.006 0.000 0.243 331 D C 1.395 177.627 176.300 -0.114 0.000 1.270 331 D CA -0.604 53.375 54.000 -0.035 0.000 0.838 331 D CB -0.656 40.127 40.800 -0.029 0.000 1.040 331 D HN -0.032 nan 8.370 nan 0.000 0.480 332 L N 0.265 121.330 121.223 -0.265 0.000 2.081 332 L HA -0.208 4.128 4.340 -0.006 0.000 0.212 332 L C 1.905 178.645 176.870 -0.217 0.000 1.080 332 L CA 1.444 56.037 54.840 -0.411 0.000 0.754 332 L CB -0.288 41.194 42.059 -0.960 0.000 0.893 332 L HN 0.064 nan 8.230 nan 0.000 0.433 333 V N -0.070 119.805 119.914 -0.064 0.000 2.255 333 V HA -0.342 3.775 4.120 -0.006 0.000 0.247 333 V C 2.784 178.888 176.094 0.018 0.000 1.051 333 V CA 1.849 64.210 62.300 0.101 0.000 1.018 333 V CB -1.413 30.516 31.823 0.177 0.000 0.641 333 V HN 0.628 nan 8.190 nan 0.000 0.445 334 A N -0.273 122.523 122.820 -0.040 0.000 1.902 334 A HA -0.239 4.078 4.320 -0.006 0.000 0.217 334 A C 2.363 179.879 177.584 -0.112 0.000 1.181 334 A CA 1.937 53.918 52.037 -0.093 0.000 0.623 334 A CB -0.510 18.450 19.000 -0.067 0.000 0.818 334 A HN 0.528 nan 8.150 nan 0.000 0.443 335 R N -0.623 119.817 120.500 -0.099 0.000 2.081 335 R HA -0.007 4.330 4.340 -0.006 0.000 0.235 335 R C 2.018 178.265 176.300 -0.088 0.000 1.131 335 R CA 1.418 57.459 56.100 -0.099 0.000 0.960 335 R CB -0.468 29.762 30.300 -0.116 0.000 0.856 335 R HN 0.502 nan 8.270 nan 0.000 0.436 336 L N 0.318 121.506 121.223 -0.059 0.000 2.141 336 L HA -0.171 4.166 4.340 -0.006 0.000 0.209 336 L C 2.648 179.548 176.870 0.049 0.000 1.094 336 L CA 1.182 56.052 54.840 0.049 0.000 0.763 336 L CB -0.327 41.823 42.059 0.151 0.000 0.908 336 L HN 0.289 nan 8.230 nan 0.000 0.437 337 Q N 0.466 120.117 119.800 -0.249 0.000 2.123 337 Q HA -0.164 4.172 4.340 -0.006 0.000 0.199 337 Q C 1.777 177.580 176.000 -0.328 0.000 0.966 337 Q CA 1.316 56.683 55.803 -0.727 0.000 0.845 337 Q CB 0.268 28.444 28.738 -0.937 0.000 0.907 337 Q HN 0.369 nan 8.270 nan 0.000 0.439 338 K N -0.163 120.118 120.400 -0.198 0.000 2.404 338 K HA 0.049 4.366 4.320 -0.006 0.000 0.194 338 K C -0.373 176.183 176.600 -0.074 0.000 1.023 338 K CA 0.044 56.258 56.287 -0.123 0.000 1.094 338 K CB 0.681 33.120 32.500 -0.102 0.000 0.841 338 K HN -0.041 nan 8.250 nan 0.000 0.523 339 K N -0.343 120.023 120.400 -0.057 0.000 3.096 339 K HA -0.188 4.128 4.320 -0.006 0.000 0.266 339 K C -0.365 176.213 176.600 -0.036 0.000 1.043 339 K CA 0.844 57.112 56.287 -0.031 0.000 0.758 339 K CB -2.627 29.863 32.500 -0.016 0.000 1.260 339 K HN 0.350 nan 8.250 nan 0.000 0.481 340 A N 0.577 123.367 122.820 -0.049 0.000 2.304 340 A HA 0.372 4.688 4.320 -0.006 0.000 0.271 340 A C 0.654 178.212 177.584 -0.042 0.000 1.091 340 A CA -0.392 51.619 52.037 -0.044 0.000 0.812 340 A CB 0.489 19.459 19.000 -0.049 0.000 1.056 340 A HN 0.284 nan 8.150 nan 0.000 0.489 341 E N -0.207 119.975 120.200 -0.031 0.000 2.409 341 E HA 0.264 4.611 4.350 -0.006 0.000 0.257 341 E C -0.699 175.880 176.600 -0.036 0.000 1.150 341 E CA 0.064 56.447 56.400 -0.027 0.000 0.942 341 E CB 0.433 30.125 29.700 -0.014 0.000 0.979 341 E HN 0.490 nan 8.360 nan 0.000 0.447 342 L N 1.925 123.127 121.223 -0.035 0.000 2.344 342 L HA 0.274 4.611 4.340 -0.006 0.000 0.272 342 L C 0.327 177.195 176.870 -0.003 0.000 1.035 342 L CA -1.048 53.767 54.840 -0.043 0.000 0.807 342 L CB 0.923 42.941 42.059 -0.067 0.000 1.237 342 L HN 0.384 nan 8.230 nan 0.000 0.442 343 N N 2.235 120.946 118.700 0.018 0.000 2.454 343 N HA 0.135 4.871 4.740 -0.006 0.000 0.254 343 N C -2.287 173.287 175.510 0.108 0.000 1.228 343 N CA -0.820 52.285 53.050 0.092 0.000 0.900 343 N CB 0.130 38.736 38.487 0.197 0.000 1.089 343 N HN 0.333 nan 8.380 nan 0.000 0.449 344 P HA 0.063 nan 4.420 nan 0.000 0.271 344 P C -0.495 176.946 177.300 0.236 0.000 1.216 344 P CA -0.030 63.149 63.100 0.132 0.000 0.776 344 P CB 0.669 32.428 31.700 0.098 0.000 0.881 345 Q N 1.703 121.623 119.800 0.199 0.000 2.327 345 Q HA 0.254 4.590 4.340 -0.006 0.000 0.254 345 Q C 0.201 176.352 176.000 0.252 0.000 0.952 345 Q CA 0.084 56.064 55.803 0.294 0.000 0.884 345 Q CB 0.801 29.711 28.738 0.286 0.000 1.224 345 Q HN 0.298 nan 8.270 nan 0.000 0.422 346 R N 2.829 123.531 120.500 0.336 0.000 2.587 346 R HA 0.186 4.523 4.340 -0.006 0.000 0.283 346 R C -1.943 174.230 176.300 -0.211 0.000 1.472 346 R CA -1.615 54.540 56.100 0.093 0.000 1.578 346 R CB 0.714 31.074 30.300 0.099 0.000 1.130 346 R HN 0.469 nan 8.270 nan 0.000 0.602 347 P HA -0.234 nan 4.420 nan 0.000 0.219 347 P C 0.928 177.736 177.300 -0.820 0.000 1.146 347 P CA 1.128 63.271 63.100 -1.594 0.000 0.808 347 P CB 0.277 31.467 31.700 -0.851 0.000 0.779 348 E N 0.291 120.289 120.200 -0.336 0.000 2.333 348 E HA -0.101 4.246 4.350 -0.006 0.000 0.198 348 E C 0.773 177.333 176.600 -0.067 0.000 1.007 348 E CA 1.333 57.647 56.400 -0.142 0.000 0.845 348 E CB -0.807 28.850 29.700 -0.072 0.000 0.766 348 E HN 0.332 nan 8.360 nan 0.000 0.507 349 S N -0.503 115.165 115.700 -0.055 0.000 2.601 349 S HA 0.209 4.676 4.470 -0.006 0.000 0.244 349 S C 0.983 175.689 174.600 0.177 0.000 1.001 349 S CA -0.695 57.543 58.200 0.062 0.000 0.984 349 S CB -0.330 62.915 63.200 0.075 0.000 0.842 349 S HN -0.024 nan 8.310 nan 0.000 0.474 350 F N 1.851 121.733 119.950 -0.113 0.000 2.171 350 F HA 0.189 4.712 4.527 -0.006 0.000 0.300 350 F C 0.388 175.887 175.800 -0.503 0.000 1.090 350 F CA -0.387 57.400 58.000 -0.355 0.000 1.293 350 F CB -0.767 37.846 39.000 -0.644 0.000 1.013 350 F HN 0.272 nan 8.300 nan 0.000 0.486 351 Y N -0.503 119.928 120.300 0.218 0.000 2.335 351 Y HA 0.554 5.101 4.550 -0.005 0.000 0.338 351 Y C 0.820 176.744 175.900 0.040 0.000 0.977 351 Y CA -0.897 57.267 58.100 0.106 0.000 1.114 351 Y CB 0.954 39.490 38.460 0.126 0.000 1.182 351 Y HN 0.248 nan 8.280 nan 0.000 0.463 352 G N 0.987 109.860 108.800 0.121 0.000 2.782 352 G HA2 0.338 4.295 3.960 -0.006 0.000 0.228 352 G HA3 0.338 4.295 3.960 -0.006 0.000 0.228 352 G C 0.157 175.036 174.900 -0.035 0.000 1.372 352 G CA -0.176 44.945 45.100 0.036 0.000 0.862 352 G HN 1.869 nan 8.290 nan 0.000 0.547 353 G N -1.973 106.803 108.800 -0.039 0.000 2.527 353 G HA2 0.519 4.476 3.960 -0.006 0.000 0.227 353 G HA3 0.519 4.476 3.960 -0.006 0.000 0.227 353 G C 1.167 176.010 174.900 -0.094 0.000 1.291 353 G CA 1.024 46.096 45.100 -0.047 0.000 0.904 353 G HN 2.728 nan 8.290 nan 0.000 0.577 354 G N -2.489 106.267 108.800 -0.074 0.000 3.340 354 G HA2 0.746 4.703 3.960 -0.006 0.000 0.176 354 G HA3 0.746 4.703 3.960 -0.006 0.000 0.176 354 G C 1.373 176.265 174.900 -0.013 0.000 1.103 354 G CA 1.450 46.509 45.100 -0.067 0.000 0.779 354 G HN 1.966 nan 8.290 nan 0.000 0.673 355 A N -0.611 122.241 122.820 0.054 0.000 1.969 355 A HA 0.170 4.487 4.320 -0.006 0.000 0.218 355 A C 1.231 178.886 177.584 0.118 0.000 1.169 355 A CA 1.471 53.589 52.037 0.134 0.000 0.635 355 A CB -0.538 18.516 19.000 0.090 0.000 0.810 355 A HN 0.549 nan 8.150 nan 0.000 0.445 356 E N -0.486 119.745 120.200 0.051 0.000 2.366 356 E HA 0.333 4.680 4.350 -0.006 0.000 0.266 356 E C 1.027 177.647 176.600 0.033 0.000 1.015 356 E CA 0.509 56.917 56.400 0.013 0.000 0.906 356 E CB -0.110 29.585 29.700 -0.007 0.000 0.979 356 E HN 0.706 nan 8.360 nan 0.000 0.443 357 G N 3.424 112.204 108.800 -0.033 0.000 2.148 357 G HA2 -0.338 3.619 3.960 -0.006 0.000 0.254 357 G HA3 -0.338 3.619 3.960 -0.006 0.000 0.254 357 G C 0.042 175.142 174.900 0.333 0.000 0.981 357 G CA 0.621 45.742 45.100 0.035 0.000 0.670 357 G HN 0.657 nan 8.290 nan 0.000 0.528 358 Y N 0.156 120.517 120.300 0.101 0.000 3.011 358 Y HA 0.245 4.792 4.550 -0.005 0.000 0.231 358 Y C 2.472 178.523 175.900 0.252 0.000 0.983 358 Y CA 2.083 60.262 58.100 0.132 0.000 1.429 358 Y CB 0.158 38.596 38.460 -0.036 0.000 1.491 358 Y HN 0.421 nan 8.280 nan 0.000 0.444 359 T N -2.575 112.063 114.554 0.140 0.000 3.085 359 T HA 0.161 4.508 4.350 -0.006 0.000 0.264 359 T C 0.905 175.650 174.700 0.076 0.000 1.019 359 T CA 0.368 62.505 62.100 0.062 0.000 0.910 359 T CB 0.008 68.902 68.868 0.044 0.000 1.059 359 T HN 0.040 nan 8.240 nan 0.000 0.542 360 D N 1.316 121.751 120.400 0.059 0.000 2.190 360 D HA -0.070 4.567 4.640 -0.006 0.000 0.200 360 D C -0.396 175.862 176.300 -0.070 0.000 0.992 360 D CA 1.003 54.971 54.000 -0.053 0.000 0.854 360 D CB -0.205 40.446 40.800 -0.248 0.000 0.936 360 D HN 0.550 nan 8.370 nan 0.000 0.462 361 Y N 0.911 121.231 120.300 0.034 0.000 2.383 361 Y HA 0.287 4.834 4.550 -0.006 0.000 0.344 361 Y C -1.669 174.234 175.900 0.006 0.000 0.986 361 Y CA -2.257 55.858 58.100 0.025 0.000 1.175 361 Y CB 1.052 39.532 38.460 0.033 0.000 1.152 361 Y HN -0.053 nan 8.280 nan 0.000 0.511 362 P HA 0.145 nan 4.420 nan 0.000 0.274 362 P C -0.405 176.927 177.300 0.054 0.000 1.237 362 P CA -0.324 62.817 63.100 0.069 0.000 0.793 362 P CB 1.292 33.017 31.700 0.041 0.000 0.977 363 S N 0.726 116.443 115.700 0.028 0.000 2.652 363 S HA 0.277 4.743 4.470 -0.006 0.000 0.270 363 S C 0.627 175.229 174.600 0.002 0.000 1.243 363 S CA -0.431 57.774 58.200 0.009 0.000 0.999 363 S CB 0.061 63.262 63.200 0.002 0.000 0.973 363 S HN 0.278 nan 8.310 nan 0.000 0.544 364 L N 0.000 121.217 121.223 -0.010 0.000 2.949 364 L HA 0.000 4.337 4.340 -0.006 0.000 0.249 364 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 364 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502