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 2hii_1_Y DATA FIRST_RESID 3 DATA SEQUENCE KAKVIDAVSF SYILRTVGDF LSEANFIVTK EGIRVSGIDP SRVVFLDIFL DATA SEQUENCE PSSYFEGFEV SQEKEIIGFK LEDVNDILKR VLKDDTLILS SNESKLTLTF DATA SEQUENCE DGEFTRSFEL PLIQVESTQP PSVNLEFPFK AQLLTITFAD IIDELSDLGE DATA SEQUENCE VLNIHSKENK LYFEVIGDLS TAKVELSTDN GTLLEASGAD VSSSYGXEYV DATA SEQUENCE ANTTKXRRAS DSXELYFGSQ IPLKLRFKLP QEGYGDFYIA PR 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.392 176.600 -0.347 0.000 0.988 3 K CA 0.000 56.124 56.287 -0.272 0.000 0.838 3 K CB 0.000 32.387 32.500 -0.189 0.000 1.064 4 A N 3.613 126.249 122.820 -0.308 0.000 2.435 4 A HA 0.646 4.966 4.320 -0.000 0.000 0.304 4 A C -1.496 176.029 177.584 -0.099 0.000 1.064 4 A CA -0.761 51.117 52.037 -0.265 0.000 0.727 4 A CB 1.773 20.442 19.000 -0.551 0.000 1.284 4 A HN 0.545 nan 8.150 nan 0.000 0.415 5 K N 2.033 122.462 120.400 0.048 0.000 2.425 5 K HA 0.565 4.885 4.320 -0.000 0.000 0.259 5 K C -1.488 175.192 176.600 0.134 0.000 0.978 5 K CA -0.355 55.960 56.287 0.046 0.000 0.883 5 K CB 1.324 33.834 32.500 0.017 0.000 1.110 5 K HN 0.473 nan 8.250 nan 0.000 0.436 6 V N 6.691 126.628 119.914 0.037 0.000 2.383 6 V HA 0.110 4.230 4.120 -0.000 0.000 0.275 6 V C 1.249 177.290 176.094 -0.089 0.000 1.036 6 V CA -0.500 61.761 62.300 -0.064 0.000 0.889 6 V CB 0.880 32.593 31.823 -0.184 0.000 0.985 6 V HN 0.833 nan 8.190 nan 0.000 0.459 7 I N 2.078 122.586 120.570 -0.104 0.000 2.333 7 I HA 0.067 4.237 4.170 -0.000 0.000 0.246 7 I C 1.193 177.282 176.117 -0.048 0.000 1.106 7 I CA 1.379 62.639 61.300 -0.067 0.000 1.411 7 I CB -0.056 37.907 38.000 -0.063 0.000 1.082 7 I HN 0.583 nan 8.210 nan 0.000 0.420 8 D N 1.244 121.601 120.400 -0.072 0.000 2.551 8 D HA 0.307 4.947 4.640 -0.000 0.000 0.223 8 D C 1.461 177.810 176.300 0.081 0.000 1.144 8 D CA 0.580 54.575 54.000 -0.009 0.000 1.025 8 D CB 0.710 41.490 40.800 -0.032 0.000 1.085 8 D HN 0.467 nan 8.370 nan 0.000 0.506 9 A N 2.225 125.098 122.820 0.089 0.000 1.933 9 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 9 A C 2.251 179.988 177.584 0.256 0.000 1.175 9 A CA 1.094 53.227 52.037 0.160 0.000 0.628 9 A CB -0.280 18.830 19.000 0.183 0.000 0.814 9 A HN 0.419 nan 8.150 nan 0.000 0.444 10 V N 0.844 120.868 119.914 0.185 0.000 2.261 10 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 10 V C 3.060 179.346 176.094 0.321 0.000 1.047 10 V CA 2.461 64.889 62.300 0.214 0.000 1.015 10 V CB -1.117 30.803 31.823 0.161 0.000 0.642 10 V HN 0.820 nan 8.190 nan 0.000 0.446 11 S N 0.391 116.241 115.700 0.251 0.000 2.356 11 S HA -0.296 4.173 4.470 -0.000 0.000 0.223 11 S C 2.003 176.775 174.600 0.287 0.000 1.032 11 S CA 1.801 60.144 58.200 0.238 0.000 1.005 11 S CB -1.042 62.234 63.200 0.126 0.000 0.867 11 S HN 0.509 nan 8.310 nan 0.000 0.449 12 F N 3.789 123.839 119.950 0.167 0.000 2.063 12 F HA -0.285 4.241 4.527 -0.000 0.000 0.298 12 F C 2.703 178.596 175.800 0.154 0.000 1.105 12 F CA 2.487 60.596 58.000 0.182 0.000 1.215 12 F CB -0.902 38.197 39.000 0.166 0.000 0.972 12 F HN 0.430 nan 8.300 nan 0.000 0.483 13 S N -0.923 114.963 115.700 0.310 0.000 2.399 13 S HA -0.280 4.189 4.470 -0.000 0.000 0.231 13 S C 1.915 176.455 174.600 -0.100 0.000 1.022 13 S CA 1.380 59.647 58.200 0.112 0.000 0.983 13 S CB -1.476 61.796 63.200 0.120 0.000 0.803 13 S HN 0.571 nan 8.310 nan 0.000 0.480 14 Y N 2.035 122.323 120.300 -0.020 0.000 2.274 14 Y HA 0.079 4.629 4.550 -0.000 0.000 0.290 14 Y C 2.272 178.120 175.900 -0.087 0.000 1.145 14 Y CA 1.032 59.104 58.100 -0.048 0.000 1.203 14 Y CB -0.539 37.897 38.460 -0.039 0.000 0.984 14 Y HN 0.277 nan 8.280 nan 0.000 0.533 15 I N -1.229 119.335 120.570 -0.010 0.000 2.264 15 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 15 I C 1.854 177.932 176.117 -0.064 0.000 1.111 15 I CA 1.014 62.269 61.300 -0.076 0.000 1.382 15 I CB -0.420 37.462 38.000 -0.195 0.000 1.060 15 I HN 0.184 nan 8.210 nan 0.000 0.418 16 L N 0.425 121.556 121.223 -0.153 0.000 2.179 16 L HA -0.049 4.290 4.340 -0.000 0.000 0.208 16 L C 2.548 179.417 176.870 -0.002 0.000 1.096 16 L CA 1.498 56.303 54.840 -0.059 0.000 0.779 16 L CB -0.900 41.105 42.059 -0.089 0.000 0.922 16 L HN 0.080 nan 8.230 nan 0.000 0.443 17 R N -1.358 119.111 120.500 -0.051 0.000 2.115 17 R HA -0.115 4.225 4.340 -0.000 0.000 0.230 17 R C 2.078 178.378 176.300 0.000 0.000 1.111 17 R CA 1.687 57.751 56.100 -0.060 0.000 0.976 17 R CB -0.144 30.050 30.300 -0.176 0.000 0.870 17 R HN 0.326 nan 8.270 nan 0.000 0.445 18 T N -0.093 114.491 114.554 0.051 0.000 2.643 18 T HA -0.136 4.214 4.350 -0.000 0.000 0.264 18 T C 1.834 176.683 174.700 0.249 0.000 1.045 18 T CA 1.603 63.775 62.100 0.119 0.000 1.155 18 T CB -0.372 68.581 68.868 0.141 0.000 0.863 18 T HN -0.004 nan 8.240 nan 0.000 0.420 19 V N 1.684 121.765 119.914 0.279 0.000 2.380 19 V HA -0.189 3.930 4.120 -0.000 0.000 0.251 19 V C 2.857 179.092 176.094 0.235 0.000 1.063 19 V CA 2.023 64.512 62.300 0.316 0.000 1.055 19 V CB -1.439 30.498 31.823 0.190 0.000 0.657 19 V HN 0.664 nan 8.190 nan 0.000 0.455 20 G N -0.642 108.231 108.800 0.122 0.000 2.443 20 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 20 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 20 G C 1.188 176.087 174.900 -0.002 0.000 1.131 20 G CA 0.815 45.953 45.100 0.064 0.000 0.775 20 G HN 0.512 nan 8.290 nan 0.000 0.547 21 D N 0.206 120.544 120.400 -0.103 0.000 2.218 21 D HA -0.057 4.583 4.640 -0.000 0.000 0.204 21 D C 1.870 177.929 176.300 -0.402 0.000 0.976 21 D CA 0.799 54.599 54.000 -0.334 0.000 0.853 21 D CB -0.139 40.291 40.800 -0.617 0.000 0.939 21 D HN 0.481 nan 8.370 nan 0.000 0.481 22 F N -0.332 119.693 119.950 0.125 0.000 2.453 22 F HA 0.221 4.748 4.527 -0.000 0.000 0.284 22 F C 1.084 176.930 175.800 0.077 0.000 1.065 22 F CA -0.093 57.983 58.000 0.127 0.000 1.411 22 F CB 0.145 39.240 39.000 0.158 0.000 1.131 22 F HN -0.262 nan 8.300 nan 0.000 0.582 23 L N -0.246 121.113 121.223 0.227 0.000 2.334 23 L HA 0.397 4.737 4.340 -0.000 0.000 0.272 23 L C 1.132 178.037 176.870 0.059 0.000 1.020 23 L CA -0.403 54.502 54.840 0.108 0.000 0.812 23 L CB 1.695 43.787 42.059 0.055 0.000 1.264 23 L HN -0.016 nan 8.230 nan 0.000 0.439 24 S N -0.844 114.872 115.700 0.027 0.000 2.497 24 S HA 0.251 4.721 4.470 -0.000 0.000 0.218 24 S C 0.265 174.857 174.600 -0.013 0.000 1.023 24 S CA -0.278 57.932 58.200 0.016 0.000 0.913 24 S CB 0.149 63.359 63.200 0.016 0.000 0.800 24 S HN 0.705 nan 8.310 nan 0.000 0.505 25 E N 0.151 120.312 120.200 -0.065 0.000 2.383 25 E HA 0.774 5.124 4.350 -0.000 0.000 0.275 25 E C -1.213 175.210 176.600 -0.295 0.000 0.918 25 E CA -1.035 55.266 56.400 -0.166 0.000 0.764 25 E CB 2.287 31.911 29.700 -0.127 0.000 1.252 25 E HN 0.319 nan 8.360 nan 0.000 0.449 26 A N 1.808 124.258 122.820 -0.617 0.000 2.601 26 A HA 0.590 4.910 4.320 -0.000 0.000 0.291 26 A C -1.657 175.310 177.584 -1.029 0.000 1.075 26 A CA -0.878 50.723 52.037 -0.727 0.000 0.671 26 A CB 1.387 19.981 19.000 -0.676 0.000 1.277 26 A HN 0.633 nan 8.150 nan 0.000 0.417 27 N N -0.225 118.118 118.700 -0.595 0.000 2.362 27 N HA 0.600 5.340 4.740 -0.000 0.000 0.298 27 N C -1.294 174.129 175.510 -0.146 0.000 1.048 27 N CA -0.331 52.500 53.050 -0.364 0.000 0.858 27 N CB 1.345 39.761 38.487 -0.119 0.000 1.218 27 N HN 0.504 nan 8.380 nan 0.000 0.488 28 F N 2.457 122.558 119.950 0.252 0.000 2.467 28 F HA 0.225 4.752 4.527 -0.000 0.000 0.362 28 F C 0.863 176.755 175.800 0.153 0.000 1.090 28 F CA -0.868 57.288 58.000 0.261 0.000 1.202 28 F CB 0.329 39.509 39.000 0.299 0.000 1.113 28 F HN 0.315 nan 8.300 nan 0.000 0.541 29 I N 2.594 123.359 120.570 0.325 0.000 2.330 29 I HA 0.554 4.724 4.170 -0.000 0.000 0.289 29 I C -1.196 175.060 176.117 0.232 0.000 1.001 29 I CA -0.780 60.653 61.300 0.221 0.000 1.193 29 I CB 1.149 39.241 38.000 0.154 0.000 1.345 29 I HN 0.144 nan 8.210 nan 0.000 0.461 30 V N 5.419 125.448 119.914 0.193 0.000 2.350 30 V HA 0.508 4.627 4.120 -0.000 0.000 0.276 30 V C 0.427 176.621 176.094 0.166 0.000 1.028 30 V CA -0.159 62.251 62.300 0.183 0.000 0.860 30 V CB 0.997 32.875 31.823 0.091 0.000 0.990 30 V HN 0.920 nan 8.190 nan 0.000 0.453 31 T N 2.558 117.250 114.554 0.229 0.000 2.907 31 T HA 0.371 4.721 4.350 -0.000 0.000 0.290 31 T C 1.087 175.953 174.700 0.277 0.000 1.066 31 T CA -0.413 61.806 62.100 0.198 0.000 1.012 31 T CB 1.765 70.735 68.868 0.169 0.000 1.184 31 T HN 0.802 nan 8.240 nan 0.000 0.522 32 K N 0.995 121.523 120.400 0.214 0.000 2.286 32 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 32 K C 1.152 177.911 176.600 0.265 0.000 1.045 32 K CA 1.907 58.346 56.287 0.253 0.000 0.935 32 K CB -0.088 32.504 32.500 0.153 0.000 0.737 32 K HN 0.659 nan 8.250 nan 0.000 0.460 33 E N 0.681 121.009 120.200 0.214 0.000 2.474 33 E HA 0.170 4.520 4.350 -0.000 0.000 0.194 33 E C 0.931 177.615 176.600 0.139 0.000 1.041 33 E CA 0.517 57.030 56.400 0.189 0.000 0.874 33 E CB 0.608 30.444 29.700 0.226 0.000 0.914 33 E HN 0.479 nan 8.360 nan 0.000 0.498 34 G N 0.895 109.736 108.800 0.069 0.000 2.320 34 G HA2 0.141 4.101 3.960 -0.000 0.000 0.274 34 G HA3 0.141 4.101 3.960 -0.000 0.000 0.274 34 G C -1.559 173.427 174.900 0.143 0.000 1.324 34 G CA -0.817 44.162 45.100 -0.201 0.000 0.957 34 G HN 0.057 nan 8.290 nan 0.000 0.481 35 I N 0.713 121.323 120.570 0.067 0.000 2.404 35 I HA 0.655 4.825 4.170 -0.000 0.000 0.293 35 I C 0.279 176.532 176.117 0.227 0.000 0.992 35 I CA -0.722 60.695 61.300 0.194 0.000 1.149 35 I CB 2.028 40.123 38.000 0.157 0.000 1.315 35 I HN 0.634 nan 8.210 nan 0.000 0.446 36 R N 5.230 125.920 120.500 0.317 0.000 2.670 36 R HA 0.810 5.150 4.340 -0.000 0.000 0.289 36 R C -1.993 174.460 176.300 0.254 0.000 0.965 36 R CA -0.485 55.800 56.100 0.309 0.000 0.899 36 R CB 2.013 32.498 30.300 0.308 0.000 1.173 36 R HN 0.425 nan 8.270 nan 0.000 0.456 37 V N 3.189 123.209 119.914 0.177 0.000 2.569 37 V HA 0.550 4.670 4.120 -0.000 0.000 0.301 37 V C -1.115 174.982 176.094 0.004 0.000 1.044 37 V CA -0.693 61.680 62.300 0.122 0.000 0.874 37 V CB 1.732 33.662 31.823 0.178 0.000 1.002 37 V HN 0.974 nan 8.190 nan 0.000 0.424 38 S N 2.145 117.830 115.700 -0.024 0.000 2.556 38 S HA 1.021 5.491 4.470 -0.000 0.000 0.271 38 S C -0.233 174.332 174.600 -0.059 0.000 1.135 38 S CA -0.351 57.794 58.200 -0.091 0.000 0.858 38 S CB 2.373 65.563 63.200 -0.017 0.000 1.114 38 S HN 1.501 nan 8.310 nan 0.000 0.468 39 G N -0.068 108.680 108.800 -0.087 0.000 2.451 39 G HA2 0.553 4.513 3.960 -0.000 0.000 0.292 39 G HA3 0.553 4.513 3.960 -0.000 0.000 0.292 39 G C -2.244 172.687 174.900 0.051 0.000 1.427 39 G CA -0.682 44.422 45.100 0.007 0.000 0.792 39 G HN 0.943 nan 8.290 nan 0.000 0.498 40 I N 0.730 121.358 120.570 0.097 0.000 2.545 40 I HA 0.445 4.615 4.170 -0.000 0.000 0.292 40 I C -0.186 175.984 176.117 0.088 0.000 1.040 40 I CA -0.972 60.400 61.300 0.120 0.000 1.068 40 I CB 1.872 39.954 38.000 0.137 0.000 1.251 40 I HN 0.834 nan 8.210 nan 0.000 0.424 41 D N 7.510 127.971 120.400 0.101 0.000 2.368 41 D HA 0.153 4.793 4.640 -0.000 0.000 0.240 41 D C -2.015 174.345 176.300 0.099 0.000 1.169 41 D CA -0.958 53.129 54.000 0.145 0.000 0.906 41 D CB 0.798 41.727 40.800 0.215 0.000 1.187 41 D HN 0.250 nan 8.370 nan 0.000 0.435 42 P HA -0.179 nan 4.420 nan 0.000 0.216 42 P C 1.128 178.468 177.300 0.067 0.000 1.150 42 P CA 1.665 64.810 63.100 0.076 0.000 0.843 42 P CB -0.127 31.620 31.700 0.079 0.000 0.787 43 S N -1.462 114.286 115.700 0.080 0.000 2.607 43 S HA -0.014 4.456 4.470 -0.000 0.000 0.224 43 S C 0.664 175.283 174.600 0.031 0.000 0.969 43 S CA -0.061 58.178 58.200 0.066 0.000 0.927 43 S CB -0.818 62.444 63.200 0.103 0.000 0.772 43 S HN -0.079 nan 8.310 nan 0.000 0.533 44 R N -0.530 119.985 120.500 0.025 0.000 3.627 44 R HA -0.111 4.229 4.340 -0.000 0.000 0.281 44 R C 0.504 176.800 176.300 -0.007 0.000 1.140 44 R CA 0.840 56.949 56.100 0.014 0.000 0.761 44 R CB -3.105 27.202 30.300 0.011 0.000 1.181 44 R HN 0.520 nan 8.270 nan 0.000 0.472 45 V N -1.237 118.640 119.914 -0.062 0.000 2.922 45 V HA 0.099 4.219 4.120 -0.000 0.000 0.242 45 V C 1.019 177.063 176.094 -0.084 0.000 1.094 45 V CA 0.921 63.154 62.300 -0.111 0.000 1.106 45 V CB 0.685 32.331 31.823 -0.295 0.000 0.799 45 V HN 0.074 nan 8.190 nan 0.000 0.474 46 V N 1.281 121.131 119.914 -0.107 0.000 2.435 46 V HA 0.451 4.570 4.120 -0.000 0.000 0.290 46 V C -0.822 175.294 176.094 0.036 0.000 1.030 46 V CA -0.503 61.752 62.300 -0.075 0.000 0.881 46 V CB 1.553 33.214 31.823 -0.270 0.000 0.983 46 V HN 0.342 nan 8.190 nan 0.000 0.445 47 F N 7.639 127.560 119.950 -0.048 0.000 2.460 47 F HA 0.803 5.330 4.527 -0.000 0.000 0.341 47 F C -0.741 175.022 175.800 -0.062 0.000 1.130 47 F CA -1.089 56.881 58.000 -0.049 0.000 0.962 47 F CB 1.264 40.230 39.000 -0.057 0.000 1.171 47 F HN 0.423 nan 8.300 nan 0.000 0.436 48 L N 3.072 123.797 121.223 -0.831 0.000 2.330 48 L HA 0.827 5.167 4.340 -0.000 0.000 0.271 48 L C -1.453 174.803 176.870 -1.022 0.000 1.013 48 L CA -0.702 53.537 54.840 -1.001 0.000 0.816 48 L CB 1.881 43.349 42.059 -0.985 0.000 1.287 48 L HN 0.566 nan 8.230 nan 0.000 0.435 49 D N 1.650 121.607 120.400 -0.738 0.000 2.375 49 D HA 0.500 5.140 4.640 -0.000 0.000 0.241 49 D C -1.556 174.681 176.300 -0.104 0.000 1.361 49 D CA -0.006 53.790 54.000 -0.340 0.000 0.995 49 D CB 1.057 41.757 40.800 -0.167 0.000 1.312 49 D HN 0.554 nan 8.370 nan 0.000 0.576 50 I N 3.562 124.062 120.570 -0.117 0.000 2.359 50 I HA 0.448 4.618 4.170 -0.000 0.000 0.294 50 I C -0.870 175.183 176.117 -0.106 0.000 0.987 50 I CA -0.704 60.529 61.300 -0.110 0.000 1.225 50 I CB 1.155 39.097 38.000 -0.097 0.000 1.366 50 I HN 0.293 nan 8.210 nan 0.000 0.466 51 F N 7.719 127.300 119.950 -0.615 0.000 2.460 51 F HA 0.594 5.121 4.527 -0.000 0.000 0.341 51 F C -1.261 174.233 175.800 -0.510 0.000 1.130 51 F CA -0.986 56.646 58.000 -0.613 0.000 0.962 51 F CB 1.021 39.440 39.000 -0.968 0.000 1.171 51 F HN 0.142 nan 8.300 nan 0.000 0.436 52 L N 8.557 129.217 121.223 -0.938 0.000 2.313 52 L HA 0.450 4.790 4.340 -0.000 0.000 0.273 52 L C -2.459 173.816 176.870 -0.991 0.000 1.028 52 L CA -1.968 52.280 54.840 -0.986 0.000 0.871 52 L CB 0.907 42.510 42.059 -0.761 0.000 1.242 52 L HN 0.410 nan 8.230 nan 0.000 0.434 53 P HA -0.008 nan 4.420 nan 0.000 0.269 53 P C 0.983 178.064 177.300 -0.366 0.000 1.215 53 P CA 0.011 62.665 63.100 -0.743 0.000 0.780 53 P CB 1.013 32.502 31.700 -0.351 0.000 0.898 54 S N 1.934 117.358 115.700 -0.460 0.000 2.407 54 S HA -0.282 4.188 4.470 -0.000 0.000 0.244 54 S C 1.839 176.377 174.600 -0.103 0.000 1.077 54 S CA 2.618 60.465 58.200 -0.588 0.000 1.159 54 S CB -1.372 61.641 63.200 -0.312 0.000 1.045 54 S HN 0.463 nan 8.310 nan 0.000 0.438 55 S N -0.111 115.556 115.700 -0.055 0.000 2.440 55 S HA -0.087 4.383 4.470 -0.000 0.000 0.238 55 S C 1.404 175.994 174.600 -0.016 0.000 1.010 55 S CA 1.209 59.408 58.200 -0.001 0.000 0.972 55 S CB -0.673 62.525 63.200 -0.003 0.000 0.774 55 S HN 0.751 nan 8.310 nan 0.000 0.501 56 Y N 1.547 121.700 120.300 -0.246 0.000 2.274 56 Y HA 0.005 4.555 4.550 -0.000 0.000 0.290 56 Y C 0.183 175.796 175.900 -0.479 0.000 1.145 56 Y CA 0.735 58.577 58.100 -0.431 0.000 1.203 56 Y CB -0.071 37.970 38.460 -0.698 0.000 0.984 56 Y HN 0.102 nan 8.280 nan 0.000 0.533 57 F N 0.990 120.949 119.950 0.014 0.000 2.408 57 F HA 0.325 4.852 4.527 -0.000 0.000 0.325 57 F C 0.006 175.801 175.800 -0.009 0.000 1.082 57 F CA -1.346 56.653 58.000 -0.001 0.000 1.032 57 F CB 0.573 39.651 39.000 0.130 0.000 1.259 57 F HN -0.054 nan 8.300 nan 0.000 0.503 58 E N -0.475 119.842 120.200 0.195 0.000 2.183 58 E HA 0.562 4.912 4.350 -0.000 0.000 0.271 58 E C 0.242 176.922 176.600 0.134 0.000 0.919 58 E CA -0.924 55.552 56.400 0.125 0.000 0.781 58 E CB 1.673 31.400 29.700 0.045 0.000 1.140 58 E HN 0.924 nan 8.360 nan 0.000 0.402 59 G N 2.634 111.506 108.800 0.118 0.000 2.182 59 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.248 59 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.248 59 G C -0.400 174.543 174.900 0.071 0.000 1.042 59 G CA -0.016 45.127 45.100 0.073 0.000 0.775 59 G HN 0.571 nan 8.290 nan 0.000 0.501 60 F N 1.275 121.209 119.950 -0.027 0.000 2.578 60 F HA 0.502 5.028 4.527 -0.000 0.000 0.381 60 F C 0.575 176.323 175.800 -0.087 0.000 1.069 60 F CA 0.377 58.314 58.000 -0.104 0.000 1.231 60 F CB 0.665 39.624 39.000 -0.068 0.000 1.086 60 F HN 0.253 nan 8.300 nan 0.000 0.564 61 E N 6.065 125.879 120.200 -0.644 0.000 2.281 61 E HA 0.466 4.816 4.350 -0.000 0.000 0.266 61 E C -1.509 174.767 176.600 -0.540 0.000 0.893 61 E CA -0.871 55.275 56.400 -0.424 0.000 0.798 61 E CB 1.523 31.082 29.700 -0.235 0.000 1.245 61 E HN 0.519 nan 8.360 nan 0.000 0.410 62 V N 1.351 121.034 119.914 -0.385 0.000 2.973 62 V HA 0.523 4.643 4.120 -0.000 0.000 0.314 62 V C 0.759 176.763 176.094 -0.149 0.000 1.066 62 V CA 0.150 62.286 62.300 -0.273 0.000 1.021 62 V CB 1.541 33.270 31.823 -0.156 0.000 1.076 62 V HN 0.740 nan 8.190 nan 0.000 0.462 63 S N -0.162 115.472 115.700 -0.109 0.000 2.514 63 S HA 0.207 4.677 4.470 -0.000 0.000 0.223 63 S C 0.506 175.084 174.600 -0.038 0.000 1.046 63 S CA 0.152 58.311 58.200 -0.068 0.000 0.914 63 S CB -0.123 63.039 63.200 -0.063 0.000 0.807 63 S HN 1.098 nan 8.310 nan 0.000 0.497 64 Q N 0.090 119.872 119.800 -0.029 0.000 2.626 64 Q HA 0.450 4.790 4.340 -0.000 0.000 0.300 64 Q C -0.291 175.714 176.000 0.009 0.000 0.988 64 Q CA -0.755 55.044 55.803 -0.006 0.000 0.761 64 Q CB 0.563 29.300 28.738 -0.001 0.000 1.494 64 Q HN -0.005 nan 8.270 nan 0.000 0.439 65 E N 0.284 120.496 120.200 0.020 0.000 2.085 65 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 65 E C -0.173 176.455 176.600 0.048 0.000 0.994 65 E CA 1.304 57.724 56.400 0.034 0.000 0.801 65 E CB 0.344 30.063 29.700 0.031 0.000 0.743 65 E HN 0.336 nan 8.360 nan 0.000 0.453 66 K N 0.236 120.662 120.400 0.044 0.000 2.550 66 K HA 0.181 4.500 4.320 -0.000 0.000 0.252 66 K C -1.773 174.857 176.600 0.050 0.000 0.943 66 K CA -0.223 56.098 56.287 0.058 0.000 0.806 66 K CB 1.956 34.490 32.500 0.056 0.000 1.289 66 K HN -0.129 nan 8.250 nan 0.000 0.435 67 E N 5.423 125.661 120.200 0.064 0.000 2.224 67 E HA 0.349 4.699 4.350 -0.000 0.000 0.265 67 E C -1.132 175.524 176.600 0.094 0.000 0.878 67 E CA -0.671 55.765 56.400 0.061 0.000 0.759 67 E CB 1.224 30.948 29.700 0.040 0.000 1.164 67 E HN 0.491 nan 8.360 nan 0.000 0.414 68 I N 6.135 126.755 120.570 0.082 0.000 2.330 68 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 68 I C -0.390 175.789 176.117 0.103 0.000 1.001 68 I CA -0.630 60.725 61.300 0.092 0.000 1.193 68 I CB 1.039 39.072 38.000 0.056 0.000 1.345 68 I HN 0.441 nan 8.210 nan 0.000 0.461 69 I N 5.777 126.444 120.570 0.161 0.000 2.390 69 I HA 0.383 4.553 4.170 -0.000 0.000 0.283 69 I C 0.652 176.859 176.117 0.149 0.000 1.016 69 I CA -0.285 61.136 61.300 0.201 0.000 1.151 69 I CB 1.611 39.821 38.000 0.349 0.000 1.293 69 I HN 0.604 nan 8.210 nan 0.000 0.458 70 G N 6.098 114.934 108.800 0.059 0.000 2.377 70 G HA2 0.691 4.651 3.960 -0.000 0.000 0.299 70 G HA3 0.691 4.651 3.960 -0.000 0.000 0.299 70 G C -0.987 173.925 174.900 0.020 0.000 1.150 70 G CA -0.224 44.823 45.100 -0.088 0.000 0.847 70 G HN 0.532 nan 8.290 nan 0.000 0.501 71 F N -0.735 119.150 119.950 -0.108 0.000 2.628 71 F HA 0.611 5.138 4.527 -0.000 0.000 0.309 71 F C -0.581 175.172 175.800 -0.078 0.000 1.108 71 F CA -1.669 56.277 58.000 -0.089 0.000 0.971 71 F CB 1.639 40.566 39.000 -0.121 0.000 1.279 71 F HN 0.436 nan 8.300 nan 0.000 0.441 72 K N 2.671 123.174 120.400 0.172 0.000 2.322 72 K HA 0.365 4.685 4.320 -0.000 0.000 0.283 72 K C 0.390 177.123 176.600 0.223 0.000 1.042 72 K CA -0.394 55.958 56.287 0.109 0.000 0.958 72 K CB 1.191 33.736 32.500 0.075 0.000 0.984 72 K HN 0.959 nan 8.250 nan 0.000 0.473 73 L N 3.585 124.911 121.223 0.172 0.000 2.056 73 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 73 L C 2.275 179.207 176.870 0.103 0.000 1.078 73 L CA 1.497 56.457 54.840 0.199 0.000 0.749 73 L CB -0.250 41.899 42.059 0.149 0.000 0.901 73 L HN 0.819 nan 8.230 nan 0.000 0.433 74 E N -0.054 120.184 120.200 0.064 0.000 2.049 74 E HA -0.287 4.063 4.350 -0.000 0.000 0.198 74 E C 1.683 178.299 176.600 0.027 0.000 1.007 74 E CA 1.895 58.314 56.400 0.031 0.000 0.809 74 E CB 0.070 29.784 29.700 0.023 0.000 0.749 74 E HN 0.471 nan 8.360 nan 0.000 0.450 75 D N -0.300 120.127 120.400 0.045 0.000 2.097 75 D HA -0.136 4.504 4.640 -0.000 0.000 0.195 75 D C 2.051 178.357 176.300 0.009 0.000 0.989 75 D CA 0.796 54.816 54.000 0.032 0.000 0.827 75 D CB -0.420 40.413 40.800 0.053 0.000 0.966 75 D HN 0.082 nan 8.370 nan 0.000 0.456 76 V N 1.688 121.615 119.914 0.021 0.000 2.343 76 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 76 V C 2.017 178.092 176.094 -0.031 0.000 1.051 76 V CA 1.513 63.788 62.300 -0.041 0.000 1.036 76 V CB -0.379 31.340 31.823 -0.173 0.000 0.654 76 V HN 0.221 nan 8.190 nan 0.000 0.451 77 N N -0.160 118.532 118.700 -0.013 0.000 2.270 77 N HA -0.138 4.602 4.740 -0.000 0.000 0.181 77 N C 1.503 176.981 175.510 -0.054 0.000 1.016 77 N CA 1.299 54.331 53.050 -0.030 0.000 0.870 77 N CB -0.308 38.163 38.487 -0.028 0.000 0.979 77 N HN 0.469 nan 8.380 nan 0.000 0.431 78 D N 1.301 121.669 120.400 -0.052 0.000 2.123 78 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 78 D C 2.062 178.278 176.300 -0.140 0.000 0.992 78 D CA 0.685 54.640 54.000 -0.074 0.000 0.833 78 D CB -0.180 40.591 40.800 -0.048 0.000 0.954 78 D HN 0.410 nan 8.370 nan 0.000 0.455 79 I N -1.180 119.282 120.570 -0.181 0.000 2.286 79 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 79 I C 2.026 178.044 176.117 -0.165 0.000 1.104 79 I CA 1.223 62.300 61.300 -0.372 0.000 1.397 79 I CB -0.558 37.185 38.000 -0.428 0.000 1.072 79 I HN -0.091 nan 8.210 nan 0.000 0.417 80 L N 0.531 121.741 121.223 -0.022 0.000 2.275 80 L HA -0.079 4.261 4.340 -0.000 0.000 0.215 80 L C 2.388 179.252 176.870 -0.010 0.000 1.119 80 L CA 1.092 55.998 54.840 0.111 0.000 0.790 80 L CB -0.698 41.426 42.059 0.108 0.000 0.919 80 L HN 0.281 nan 8.230 nan 0.000 0.443 81 K N -0.074 120.274 120.400 -0.087 0.000 2.442 81 K HA -0.079 4.241 4.320 -0.000 0.000 0.198 81 K C 1.553 178.068 176.600 -0.142 0.000 1.044 81 K CA 0.536 56.752 56.287 -0.119 0.000 0.948 81 K CB 0.041 32.480 32.500 -0.103 0.000 0.762 81 K HN 0.250 nan 8.250 nan 0.000 0.472 82 R N 1.040 121.434 120.500 -0.176 0.000 2.320 82 R HA 0.039 4.379 4.340 -0.000 0.000 0.211 82 R C 0.484 176.472 176.300 -0.519 0.000 0.931 82 R CA 0.107 56.067 56.100 -0.233 0.000 1.071 82 R CB -0.656 29.544 30.300 -0.167 0.000 1.025 82 R HN 0.016 nan 8.270 nan 0.000 0.495 83 V N 0.368 119.936 119.914 -0.575 0.000 2.763 83 V HA 0.127 4.247 4.120 -0.000 0.000 0.306 83 V C 0.758 176.605 176.094 -0.411 0.000 1.059 83 V CA -0.247 61.616 62.300 -0.729 0.000 1.138 83 V CB 0.459 32.103 31.823 -0.298 0.000 0.940 83 V HN -0.030 nan 8.190 nan 0.000 0.489 84 L N 3.092 124.076 121.223 -0.398 0.000 2.331 84 L HA 0.437 4.777 4.340 -0.000 0.000 0.275 84 L C 1.560 178.356 176.870 -0.124 0.000 1.022 84 L CA -0.751 53.961 54.840 -0.213 0.000 0.812 84 L CB 1.504 43.437 42.059 -0.211 0.000 1.257 84 L HN 0.811 nan 8.230 nan 0.000 0.435 85 K N 0.996 121.355 120.400 -0.068 0.000 2.031 85 K HA -0.255 4.065 4.320 -0.000 0.000 0.228 85 K C 0.392 176.978 176.600 -0.022 0.000 1.050 85 K CA 2.398 58.668 56.287 -0.029 0.000 0.980 85 K CB 0.068 32.557 32.500 -0.019 0.000 0.738 85 K HN 0.657 nan 8.250 nan 0.000 0.451 86 D N 1.003 121.385 120.400 -0.029 0.000 2.427 86 D HA 0.030 4.670 4.640 -0.000 0.000 0.224 86 D C -0.552 175.737 176.300 -0.018 0.000 1.157 86 D CA 0.086 54.076 54.000 -0.018 0.000 0.828 86 D CB 0.064 40.855 40.800 -0.014 0.000 0.974 86 D HN 0.388 nan 8.370 nan 0.000 0.498 87 D N -0.308 120.077 120.400 -0.025 0.000 2.228 87 D HA 0.234 4.874 4.640 -0.000 0.000 0.247 87 D C 0.214 176.546 176.300 0.052 0.000 0.995 87 D CA -0.563 53.435 54.000 -0.003 0.000 0.903 87 D CB 1.171 41.946 40.800 -0.041 0.000 1.205 87 D HN -0.160 nan 8.370 nan 0.000 0.459 88 T N -1.120 113.472 114.554 0.063 0.000 2.929 88 T HA 0.479 4.829 4.350 -0.000 0.000 0.284 88 T C 0.083 174.830 174.700 0.078 0.000 1.014 88 T CA -1.125 61.003 62.100 0.048 0.000 1.051 88 T CB 0.850 69.722 68.868 0.007 0.000 1.028 88 T HN 0.461 nan 8.240 nan 0.000 0.485 89 L N 2.819 124.041 121.223 -0.003 0.000 2.305 89 L HA 0.538 4.878 4.340 -0.000 0.000 0.284 89 L C -0.961 175.816 176.870 -0.155 0.000 1.013 89 L CA -1.124 53.647 54.840 -0.115 0.000 0.819 89 L CB 0.910 42.838 42.059 -0.219 0.000 1.227 89 L HN 0.741 nan 8.230 nan 0.000 0.417 90 I N 6.748 127.219 120.570 -0.164 0.000 2.306 90 I HA 0.233 4.403 4.170 -0.000 0.000 0.288 90 I C -0.140 175.864 176.117 -0.189 0.000 1.036 90 I CA -0.493 60.720 61.300 -0.145 0.000 1.221 90 I CB 1.095 39.032 38.000 -0.106 0.000 1.385 90 I HN 0.441 nan 8.210 nan 0.000 0.472 91 L N 4.830 125.931 121.223 -0.203 0.000 2.305 91 L HA 0.837 5.177 4.340 -0.000 0.000 0.284 91 L C -0.133 176.626 176.870 -0.185 0.000 1.013 91 L CA -0.204 54.511 54.840 -0.207 0.000 0.819 91 L CB 1.562 43.471 42.059 -0.249 0.000 1.227 91 L HN 0.571 nan 8.230 nan 0.000 0.417 92 S N 1.957 117.574 115.700 -0.138 0.000 2.569 92 S HA 0.905 5.375 4.470 -0.000 0.000 0.280 92 S C -0.477 174.081 174.600 -0.071 0.000 1.111 92 S CA -0.177 57.950 58.200 -0.121 0.000 0.887 92 S CB 2.027 65.158 63.200 -0.115 0.000 1.095 92 S HN 0.994 nan 8.310 nan 0.000 0.476 93 S N 1.035 116.698 115.700 -0.062 0.000 2.599 93 S HA 0.832 5.301 4.470 -0.000 0.000 0.287 93 S C -0.635 173.952 174.600 -0.022 0.000 1.105 93 S CA -0.736 57.453 58.200 -0.019 0.000 0.899 93 S CB 1.463 64.671 63.200 0.014 0.000 1.100 93 S HN 1.122 nan 8.310 nan 0.000 0.482 94 N N 0.462 119.161 118.700 -0.002 0.000 3.566 94 N HA 0.417 5.157 4.740 -0.000 0.000 0.354 94 N C 0.183 175.700 175.510 0.012 0.000 1.632 94 N CA -0.639 52.410 53.050 -0.003 0.000 0.690 94 N CB -0.381 38.103 38.487 -0.006 0.000 2.273 94 N HN 0.476 nan 8.380 nan 0.000 0.643 95 E N -0.330 119.876 120.200 0.011 0.000 2.086 95 E HA 0.041 4.391 4.350 -0.000 0.000 0.190 95 E C 1.668 178.282 176.600 0.023 0.000 0.975 95 E CA 1.882 58.292 56.400 0.017 0.000 0.813 95 E CB -0.377 29.330 29.700 0.012 0.000 0.768 95 E HN 0.648 nan 8.360 nan 0.000 0.457 96 S N 0.416 116.128 115.700 0.020 0.000 2.404 96 S HA 0.027 4.497 4.470 -0.000 0.000 0.223 96 S C 0.800 175.420 174.600 0.033 0.000 1.040 96 S CA 0.221 58.435 58.200 0.024 0.000 0.957 96 S CB -0.321 62.890 63.200 0.018 0.000 0.826 96 S HN 0.226 nan 8.310 nan 0.000 0.491 97 K N 0.376 120.795 120.400 0.032 0.000 2.501 97 K HA 0.608 4.927 4.320 -0.000 0.000 0.252 97 K C -1.601 175.023 176.600 0.040 0.000 0.934 97 K CA -1.005 55.305 56.287 0.039 0.000 0.797 97 K CB 1.720 34.239 32.500 0.031 0.000 1.270 97 K HN 0.163 nan 8.250 nan 0.000 0.431 98 L N 2.095 123.354 121.223 0.058 0.000 2.326 98 L HA 0.438 4.778 4.340 -0.000 0.000 0.278 98 L C -0.576 176.312 176.870 0.031 0.000 1.092 98 L CA 0.624 55.498 54.840 0.056 0.000 0.810 98 L CB 1.620 43.742 42.059 0.105 0.000 1.153 98 L HN 0.896 nan 8.230 nan 0.000 0.439 99 T N 4.975 119.528 114.554 -0.001 0.000 2.848 99 T HA 0.639 4.989 4.350 -0.000 0.000 0.285 99 T C -0.783 173.879 174.700 -0.064 0.000 0.995 99 T CA -0.622 61.468 62.100 -0.016 0.000 0.970 99 T CB 0.707 69.561 68.868 -0.023 0.000 0.976 99 T HN 0.528 nan 8.240 nan 0.000 0.441 100 L N 3.992 125.172 121.223 -0.073 0.000 2.296 100 L HA 0.607 4.947 4.340 -0.000 0.000 0.286 100 L C 0.269 176.975 176.870 -0.273 0.000 1.023 100 L CA -0.485 54.232 54.840 -0.205 0.000 0.812 100 L CB 2.108 44.022 42.059 -0.242 0.000 1.223 100 L HN 0.739 nan 8.230 nan 0.000 0.421 101 T N 2.840 117.180 114.554 -0.357 0.000 2.841 101 T HA 0.565 4.915 4.350 -0.000 0.000 0.285 101 T C -0.562 173.924 174.700 -0.358 0.000 0.991 101 T CA -0.381 61.548 62.100 -0.285 0.000 0.966 101 T CB 0.626 69.410 68.868 -0.141 0.000 0.962 101 T HN 0.068 nan 8.240 nan 0.000 0.438 102 F N 1.767 121.720 119.950 0.005 0.000 2.399 102 F HA 0.479 5.006 4.527 -0.000 0.000 0.334 102 F C 0.805 176.558 175.800 -0.077 0.000 1.097 102 F CA -0.713 57.262 58.000 -0.041 0.000 1.076 102 F CB 1.169 40.141 39.000 -0.046 0.000 1.162 102 F HN 0.353 nan 8.300 nan 0.000 0.495 103 D N 1.791 122.263 120.400 0.121 0.000 2.575 103 D HA 0.453 5.093 4.640 -0.000 0.000 0.250 103 D C 0.063 176.366 176.300 0.005 0.000 1.279 103 D CA 0.082 54.102 54.000 0.033 0.000 0.925 103 D CB 1.834 42.645 40.800 0.019 0.000 1.261 103 D HN 0.774 nan 8.370 nan 0.000 0.567 104 G N 1.620 110.394 108.800 -0.042 0.000 3.551 104 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.174 104 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.174 104 G C 0.744 175.629 174.900 -0.024 0.000 1.280 104 G CA -0.144 44.929 45.100 -0.045 0.000 1.236 104 G HN 0.279 nan 8.290 nan 0.000 0.731 105 E N -0.230 119.945 120.200 -0.041 0.000 2.118 105 E HA 0.023 4.373 4.350 -0.000 0.000 0.195 105 E C 0.290 177.034 176.600 0.239 0.000 0.992 105 E CA 1.412 57.864 56.400 0.088 0.000 0.804 105 E CB -0.155 29.629 29.700 0.140 0.000 0.741 105 E HN 0.404 nan 8.360 nan 0.000 0.458 106 F N -2.720 117.247 119.950 0.029 0.000 2.713 106 F HA 0.397 4.924 4.527 0.000 0.000 0.311 106 F C -0.668 175.162 175.800 0.050 0.000 1.141 106 F CA -1.325 56.693 58.000 0.030 0.000 0.939 106 F CB 1.043 40.056 39.000 0.020 0.000 1.325 106 F HN -0.475 nan 8.300 nan 0.000 0.453 107 T N 2.417 117.086 114.554 0.191 0.000 2.851 107 T HA 0.546 4.896 4.350 -0.000 0.000 0.298 107 T C -0.494 174.288 174.700 0.136 0.000 0.977 107 T CA -0.466 61.692 62.100 0.098 0.000 1.126 107 T CB 0.251 69.168 68.868 0.081 0.000 0.916 107 T HN 0.588 nan 8.240 nan 0.000 0.529 108 R N 1.816 122.360 120.500 0.073 0.000 2.564 108 R HA 0.592 4.932 4.340 -0.000 0.000 0.284 108 R C -0.947 175.370 176.300 0.027 0.000 1.031 108 R CA -0.864 55.286 56.100 0.083 0.000 0.904 108 R CB 1.801 32.192 30.300 0.152 0.000 1.199 108 R HN 0.699 nan 8.270 nan 0.000 0.443 109 S N 2.208 117.835 115.700 -0.122 0.000 2.526 109 S HA 0.709 5.179 4.470 -0.000 0.000 0.293 109 S C -0.941 173.477 174.600 -0.303 0.000 1.092 109 S CA -0.741 57.376 58.200 -0.138 0.000 0.980 109 S CB 1.160 64.304 63.200 -0.094 0.000 1.048 109 S HN 0.414 nan 8.310 nan 0.000 0.483 110 F N 0.904 120.816 119.950 -0.063 0.000 2.507 110 F HA 0.528 5.055 4.527 -0.000 0.000 0.325 110 F C 0.422 176.199 175.800 -0.039 0.000 1.116 110 F CA -0.541 57.443 58.000 -0.025 0.000 0.930 110 F CB 2.100 41.095 39.000 -0.008 0.000 1.146 110 F HN 0.708 nan 8.300 nan 0.000 0.447 111 E N 2.979 123.265 120.200 0.145 0.000 2.204 111 E HA 0.577 4.927 4.350 -0.000 0.000 0.276 111 E C -1.605 175.056 176.600 0.100 0.000 0.974 111 E CA -0.668 55.782 56.400 0.083 0.000 0.815 111 E CB 1.271 30.996 29.700 0.043 0.000 1.119 111 E HN 0.335 nan 8.360 nan 0.000 0.393 112 L N 5.776 127.045 121.223 0.076 0.000 2.482 112 L HA 0.443 4.783 4.340 -0.000 0.000 0.269 112 L C -2.587 174.324 176.870 0.069 0.000 0.967 112 L CA -2.355 52.531 54.840 0.076 0.000 0.851 112 L CB 1.565 43.668 42.059 0.074 0.000 1.242 112 L HN 0.475 nan 8.230 nan 0.000 0.404 113 P HA 0.125 nan 4.420 nan 0.000 0.265 113 P C -0.238 177.103 177.300 0.069 0.000 1.193 113 P CA -0.318 62.816 63.100 0.056 0.000 0.765 113 P CB 0.611 32.339 31.700 0.048 0.000 0.823 114 L N 4.089 125.352 121.223 0.066 0.000 2.452 114 L HA 0.290 4.630 4.340 -0.000 0.000 0.267 114 L C 0.529 177.433 176.870 0.056 0.000 1.188 114 L CA 0.227 55.113 54.840 0.075 0.000 0.821 114 L CB -0.066 42.035 42.059 0.070 0.000 1.102 114 L HN 0.330 nan 8.230 nan 0.000 0.470 115 I N -0.912 119.688 120.570 0.051 0.000 2.730 115 I HA 0.431 4.601 4.170 -0.000 0.000 0.298 115 I C -0.903 175.218 176.117 0.006 0.000 1.089 115 I CA -1.182 60.133 61.300 0.025 0.000 1.041 115 I CB 1.897 39.909 38.000 0.021 0.000 1.235 115 I HN 0.295 nan 8.210 nan 0.000 0.423 116 Q N 4.070 123.869 119.800 -0.000 0.000 2.359 116 Q HA 0.303 4.643 4.340 -0.000 0.000 0.249 116 Q C -0.595 175.387 176.000 -0.029 0.000 1.181 116 Q CA -0.096 55.701 55.803 -0.010 0.000 0.897 116 Q CB 0.728 29.463 28.738 -0.004 0.000 1.424 116 Q HN 0.521 nan 8.270 nan 0.000 0.478 117 V N 2.651 122.534 119.914 -0.052 0.000 2.350 117 V HA 0.100 4.220 4.120 -0.000 0.000 0.276 117 V C 0.594 176.650 176.094 -0.063 0.000 1.028 117 V CA -0.879 61.372 62.300 -0.081 0.000 0.860 117 V CB 1.270 32.998 31.823 -0.159 0.000 0.990 117 V HN 0.696 nan 8.190 nan 0.000 0.453 118 E N 3.634 123.805 120.200 -0.047 0.000 2.608 118 E HA -0.066 4.284 4.350 -0.000 0.000 0.259 118 E C 0.986 177.564 176.600 -0.036 0.000 0.951 118 E CA 0.823 57.203 56.400 -0.033 0.000 0.945 118 E CB 0.645 30.329 29.700 -0.025 0.000 0.916 118 E HN 0.864 nan 8.360 nan 0.000 0.477 119 S N 1.911 117.598 115.700 -0.021 0.000 2.670 119 S HA -0.052 4.417 4.470 -0.000 0.000 0.241 119 S C 1.680 176.278 174.600 -0.002 0.000 1.077 119 S CA 0.389 58.582 58.200 -0.013 0.000 0.899 119 S CB 0.175 63.372 63.200 -0.004 0.000 0.835 119 S HN 0.516 nan 8.310 nan 0.000 0.481 120 T N 1.769 116.321 114.554 -0.003 0.000 3.228 120 T HA 0.167 4.517 4.350 -0.000 0.000 0.261 120 T C 0.282 174.980 174.700 -0.004 0.000 1.171 120 T CA 0.612 62.711 62.100 -0.001 0.000 1.056 120 T CB -0.380 68.487 68.868 -0.002 0.000 0.938 120 T HN 0.367 nan 8.240 nan 0.000 0.539 121 Q N 2.302 122.100 119.800 -0.005 0.000 2.656 121 Q HA 0.262 4.602 4.340 -0.000 0.000 0.389 121 Q C -2.498 173.499 176.000 -0.004 0.000 0.883 121 Q CA -1.223 54.576 55.803 -0.008 0.000 1.056 121 Q CB 1.353 30.086 28.738 -0.009 0.000 1.391 121 Q HN 0.488 nan 8.270 nan 0.000 0.399 122 P HA 0.386 nan 4.420 nan 0.000 0.277 122 P C -2.360 174.937 177.300 -0.004 0.000 1.240 122 P CA -0.997 62.114 63.100 0.018 0.000 0.798 122 P CB 0.352 32.069 31.700 0.028 0.000 0.979 123 P HA 0.472 nan 4.420 nan 0.000 0.279 123 P C -0.911 176.274 177.300 -0.191 0.000 1.276 123 P CA -0.560 62.467 63.100 -0.122 0.000 0.801 123 P CB 0.644 32.264 31.700 -0.134 0.000 1.127 124 S N -0.690 114.757 115.700 -0.422 0.000 2.605 124 S HA 0.490 4.960 4.470 -0.000 0.000 0.279 124 S C -1.739 172.535 174.600 -0.543 0.000 1.166 124 S CA -0.547 57.434 58.200 -0.365 0.000 0.975 124 S CB 0.350 63.439 63.200 -0.186 0.000 1.111 124 S HN 0.133 nan 8.310 nan 0.000 0.465 125 V N 4.772 124.321 119.914 -0.609 0.000 2.525 125 V HA 0.640 4.760 4.120 -0.000 0.000 0.299 125 V C -0.643 175.250 176.094 -0.334 0.000 1.034 125 V CA -0.757 61.158 62.300 -0.642 0.000 0.863 125 V CB 1.774 32.865 31.823 -1.220 0.000 0.999 125 V HN 0.846 nan 8.190 nan 0.000 0.423 126 N N 4.469 123.030 118.700 -0.230 0.000 2.500 126 N HA 0.718 5.458 4.740 -0.000 0.000 0.291 126 N C -1.925 173.502 175.510 -0.137 0.000 1.092 126 N CA -0.309 52.674 53.050 -0.113 0.000 0.890 126 N CB 1.494 39.929 38.487 -0.087 0.000 1.466 126 N HN 0.445 nan 8.380 nan 0.000 0.507 127 L N 1.702 122.846 121.223 -0.132 0.000 2.445 127 L HA 0.466 4.806 4.340 -0.000 0.000 0.262 127 L C -0.256 176.387 176.870 -0.378 0.000 0.974 127 L CA -0.603 54.049 54.840 -0.314 0.000 0.822 127 L CB 1.999 43.752 42.059 -0.510 0.000 1.339 127 L HN 0.563 nan 8.230 nan 0.000 0.409 128 E N 2.436 122.436 120.200 -0.334 0.000 2.259 128 E HA 0.358 4.708 4.350 -0.000 0.000 0.281 128 E C -1.306 175.089 176.600 -0.341 0.000 1.037 128 E CA -0.063 56.210 56.400 -0.212 0.000 0.854 128 E CB 0.787 30.423 29.700 -0.107 0.000 1.051 128 E HN 0.212 nan 8.360 nan 0.000 0.409 129 F N 3.654 123.643 119.950 0.066 0.000 2.436 129 F HA 0.243 4.770 4.527 -0.000 0.000 0.340 129 F C -1.041 174.818 175.800 0.099 0.000 1.113 129 F CA -1.978 56.095 58.000 0.122 0.000 1.022 129 F CB 1.169 40.325 39.000 0.260 0.000 1.128 129 F HN 0.425 nan 8.300 nan 0.000 0.466 130 P HA -0.051 nan 4.420 nan 0.000 0.225 130 P C -0.333 177.072 177.300 0.176 0.000 1.156 130 P CA 1.020 64.203 63.100 0.137 0.000 0.787 130 P CB 0.400 32.141 31.700 0.068 0.000 0.802 131 F N 0.352 120.310 119.950 0.014 0.000 2.547 131 F HA 0.576 5.103 4.527 -0.000 0.000 0.316 131 F C -0.578 175.223 175.800 0.001 0.000 1.121 131 F CA -1.057 56.920 58.000 -0.037 0.000 0.911 131 F CB 2.117 41.000 39.000 -0.195 0.000 1.179 131 F HN -0.418 nan 8.300 nan 0.000 0.443 132 K N 4.888 124.867 120.400 -0.701 0.000 2.468 132 K HA 0.879 5.199 4.320 -0.000 0.000 0.252 132 K C -2.087 174.023 176.600 -0.817 0.000 0.932 132 K CA -0.714 55.152 56.287 -0.703 0.000 0.794 132 K CB 1.945 34.105 32.500 -0.566 0.000 1.241 132 K HN 0.783 nan 8.250 nan 0.000 0.428 133 A N 3.450 125.923 122.820 -0.578 0.000 2.515 133 A HA 0.471 4.791 4.320 -0.000 0.000 0.298 133 A C -1.593 175.797 177.584 -0.325 0.000 1.059 133 A CA -0.780 51.032 52.037 -0.374 0.000 0.698 133 A CB 1.766 20.687 19.000 -0.131 0.000 1.289 133 A HN 0.712 nan 8.150 nan 0.000 0.404 134 Q N 0.695 120.351 119.800 -0.240 0.000 2.316 134 Q HA 0.697 5.037 4.340 -0.000 0.000 0.264 134 Q C -0.940 174.978 176.000 -0.137 0.000 0.987 134 Q CA -0.580 55.107 55.803 -0.194 0.000 0.852 134 Q CB 2.396 31.039 28.738 -0.158 0.000 1.287 134 Q HN 0.760 nan 8.270 nan 0.000 0.448 135 L N -1.291 119.858 121.223 -0.124 0.000 2.568 135 L HA 0.600 4.940 4.340 -0.000 0.000 0.257 135 L C -1.386 175.454 176.870 -0.049 0.000 1.024 135 L CA -1.299 53.495 54.840 -0.076 0.000 0.854 135 L CB 1.301 43.326 42.059 -0.057 0.000 1.460 135 L HN 0.461 nan 8.230 nan 0.000 0.409 136 L N 1.498 122.713 121.223 -0.013 0.000 2.410 136 L HA 0.126 4.466 4.340 -0.000 0.000 0.273 136 L C 1.692 178.601 176.870 0.065 0.000 1.152 136 L CA 0.327 55.177 54.840 0.017 0.000 0.855 136 L CB 1.428 43.497 42.059 0.017 0.000 1.129 136 L HN 1.005 nan 8.230 nan 0.000 0.463 137 T N 2.877 117.483 114.554 0.087 0.000 2.915 137 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 137 T C 1.632 176.461 174.700 0.214 0.000 1.071 137 T CA 1.045 63.255 62.100 0.183 0.000 1.132 137 T CB -0.091 68.924 68.868 0.245 0.000 0.878 137 T HN 0.503 nan 8.240 nan 0.000 0.479 138 I N 2.171 122.815 120.570 0.122 0.000 2.099 138 I HA -0.172 3.998 4.170 -0.000 0.000 0.239 138 I C 3.054 179.226 176.117 0.091 0.000 1.066 138 I CA 1.940 63.290 61.300 0.085 0.000 1.324 138 I CB -1.659 36.365 38.000 0.041 0.000 1.037 138 I HN 0.407 nan 8.210 nan 0.000 0.401 139 T N -0.094 114.509 114.554 0.082 0.000 2.737 139 T HA -0.282 4.068 4.350 -0.000 0.000 0.269 139 T C 1.807 176.576 174.700 0.115 0.000 1.040 139 T CA 1.551 63.691 62.100 0.066 0.000 1.142 139 T CB -1.010 67.877 68.868 0.031 0.000 0.861 139 T HN 0.385 nan 8.240 nan 0.000 0.456 140 F N 2.871 122.846 119.950 0.041 0.000 2.051 140 F HA 0.122 4.649 4.527 -0.000 0.000 0.296 140 F C 2.718 178.581 175.800 0.104 0.000 1.122 140 F CA 1.349 59.409 58.000 0.099 0.000 1.201 140 F CB -1.006 38.046 39.000 0.087 0.000 0.978 140 F HN 0.264 nan 8.300 nan 0.000 0.472 141 A N -0.189 122.676 122.820 0.076 0.000 1.969 141 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 141 A C 1.903 179.426 177.584 -0.101 0.000 1.169 141 A CA 1.817 53.815 52.037 -0.064 0.000 0.635 141 A CB -1.044 18.020 19.000 0.106 0.000 0.810 141 A HN 0.483 nan 8.150 nan 0.000 0.445 142 D N 0.142 120.516 120.400 -0.042 0.000 2.104 142 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 142 D C 1.854 178.116 176.300 -0.064 0.000 0.994 142 D CA 1.882 55.858 54.000 -0.041 0.000 0.830 142 D CB -0.412 40.379 40.800 -0.016 0.000 0.959 142 D HN 0.661 nan 8.370 nan 0.000 0.452 143 I N -1.303 119.223 120.570 -0.073 0.000 2.353 143 I HA -0.114 4.056 4.170 -0.000 0.000 0.248 143 I C 1.872 177.931 176.117 -0.097 0.000 1.119 143 I CA 1.025 62.296 61.300 -0.048 0.000 1.417 143 I CB -0.283 37.730 38.000 0.022 0.000 1.078 143 I HN -0.182 nan 8.210 nan 0.000 0.421 144 I N 1.999 122.426 120.570 -0.239 0.000 2.226 144 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 144 I C 1.999 178.021 176.117 -0.158 0.000 1.100 144 I CA 1.543 62.676 61.300 -0.278 0.000 1.374 144 I CB -0.922 36.769 38.000 -0.515 0.000 1.057 144 I HN 0.270 nan 8.210 nan 0.000 0.413 145 D N 0.394 120.716 120.400 -0.129 0.000 2.123 145 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 145 D C 2.134 178.398 176.300 -0.058 0.000 0.992 145 D CA 1.190 55.144 54.000 -0.078 0.000 0.833 145 D CB -0.319 40.446 40.800 -0.059 0.000 0.954 145 D HN 0.423 nan 8.370 nan 0.000 0.455 146 E N -0.046 120.122 120.200 -0.053 0.000 2.118 146 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 146 E C 2.189 178.771 176.600 -0.030 0.000 0.992 146 E CA 0.621 57.001 56.400 -0.033 0.000 0.804 146 E CB 0.012 29.698 29.700 -0.024 0.000 0.741 146 E HN 0.296 nan 8.360 nan 0.000 0.458 147 L N 0.338 121.537 121.223 -0.040 0.000 2.168 147 L HA -0.061 4.279 4.340 -0.000 0.000 0.203 147 L C 2.554 179.400 176.870 -0.039 0.000 1.078 147 L CA 0.793 55.614 54.840 -0.031 0.000 0.780 147 L CB -0.536 41.506 42.059 -0.029 0.000 0.939 147 L HN 0.164 nan 8.230 nan 0.000 0.451 148 S N -0.185 115.481 115.700 -0.057 0.000 2.421 148 S HA -0.276 4.194 4.470 -0.000 0.000 0.239 148 S C 1.345 175.920 174.600 -0.041 0.000 1.054 148 S CA 1.920 60.087 58.200 -0.054 0.000 1.035 148 S CB -0.618 62.545 63.200 -0.060 0.000 0.840 148 S HN 0.395 nan 8.310 nan 0.000 0.475 149 D N 1.437 121.816 120.400 -0.034 0.000 2.269 149 D HA 0.128 4.768 4.640 -0.000 0.000 0.208 149 D C 1.526 177.814 176.300 -0.021 0.000 0.963 149 D CA 0.664 54.648 54.000 -0.027 0.000 0.864 149 D CB -0.207 40.580 40.800 -0.022 0.000 0.936 149 D HN 0.469 nan 8.370 nan 0.000 0.505 150 L N -1.037 120.175 121.223 -0.019 0.000 2.607 150 L HA 0.387 4.727 4.340 -0.000 0.000 0.228 150 L C 1.042 177.906 176.870 -0.010 0.000 1.123 150 L CA -0.190 54.643 54.840 -0.011 0.000 0.890 150 L CB 0.440 42.496 42.059 -0.005 0.000 1.103 150 L HN -0.064 nan 8.230 nan 0.000 0.468 151 G N -1.211 107.580 108.800 -0.016 0.000 2.489 151 G HA2 0.172 4.132 3.960 -0.000 0.000 0.291 151 G HA3 0.172 4.132 3.960 -0.000 0.000 0.291 151 G C -0.287 174.601 174.900 -0.020 0.000 1.487 151 G CA -0.428 44.664 45.100 -0.013 0.000 0.795 151 G HN -0.250 nan 8.290 nan 0.000 0.513 152 E N -1.005 119.185 120.200 -0.017 0.000 2.230 152 E HA 0.069 4.419 4.350 -0.000 0.000 0.192 152 E C 0.880 177.475 176.600 -0.008 0.000 0.987 152 E CA 0.797 57.183 56.400 -0.023 0.000 0.841 152 E CB 0.555 30.245 29.700 -0.018 0.000 0.783 152 E HN 0.234 nan 8.360 nan 0.000 0.481 153 V N 2.360 122.278 119.914 0.006 0.000 2.459 153 V HA 0.252 4.372 4.120 -0.000 0.000 0.295 153 V C -0.003 176.106 176.094 0.026 0.000 1.029 153 V CA -0.601 61.714 62.300 0.025 0.000 0.874 153 V CB 2.333 34.169 31.823 0.021 0.000 0.985 153 V HN 0.101 nan 8.190 nan 0.000 0.438 154 L N 5.306 126.557 121.223 0.045 0.000 2.257 154 L HA 0.480 4.820 4.340 -0.000 0.000 0.290 154 L C -0.130 176.782 176.870 0.069 0.000 1.044 154 L CA -0.111 54.746 54.840 0.028 0.000 0.810 154 L CB 0.714 42.761 42.059 -0.018 0.000 1.193 154 L HN 0.695 nan 8.230 nan 0.000 0.425 155 N N 6.072 124.813 118.700 0.068 0.000 2.419 155 N HA 0.342 5.082 4.740 -0.000 0.000 0.264 155 N C -0.772 174.832 175.510 0.157 0.000 1.031 155 N CA -0.238 52.874 53.050 0.104 0.000 0.951 155 N CB 2.276 40.819 38.487 0.092 0.000 1.101 155 N HN 0.585 nan 8.380 nan 0.000 0.488 156 I N 2.769 123.438 120.570 0.166 0.000 2.545 156 I HA 0.435 4.605 4.170 -0.000 0.000 0.292 156 I C -0.803 175.451 176.117 0.229 0.000 1.040 156 I CA -0.453 60.920 61.300 0.122 0.000 1.068 156 I CB 1.553 39.443 38.000 -0.183 0.000 1.251 156 I HN 0.547 nan 8.210 nan 0.000 0.424 157 H N 3.405 122.578 119.070 0.172 0.000 3.008 157 H HA 0.708 5.264 4.556 -0.000 0.000 0.354 157 H C -1.953 173.552 175.328 0.295 0.000 1.252 157 H CA -0.684 55.558 56.048 0.325 0.000 1.117 157 H CB 1.428 31.319 29.762 0.216 0.000 1.857 157 H HN 0.654 nan 8.280 nan 0.000 0.547 158 S N 1.303 117.089 115.700 0.142 0.000 2.568 158 S HA 0.632 5.101 4.470 -0.000 0.000 0.293 158 S C -0.742 173.927 174.600 0.115 0.000 1.089 158 S CA -1.015 57.122 58.200 -0.105 0.000 0.945 158 S CB 3.020 65.819 63.200 -0.667 0.000 1.077 158 S HN 0.726 nan 8.310 nan 0.000 0.485 159 K N 0.658 121.158 120.400 0.167 0.000 2.535 159 K HA 0.248 4.568 4.320 -0.000 0.000 0.251 159 K C -1.012 175.686 176.600 0.162 0.000 0.942 159 K CA -0.250 56.152 56.287 0.191 0.000 0.798 159 K CB 1.386 34.028 32.500 0.237 0.000 1.267 159 K HN 0.954 nan 8.250 nan 0.000 0.434 160 E N 2.438 122.718 120.200 0.132 0.000 2.238 160 E HA -0.296 4.054 4.350 -0.000 0.000 0.219 160 E C -0.647 176.023 176.600 0.116 0.000 1.275 160 E CA 0.925 57.392 56.400 0.111 0.000 0.714 160 E CB -1.169 28.585 29.700 0.090 0.000 1.154 160 E HN 0.835 nan 8.360 nan 0.000 0.363 161 N N -1.765 117.042 118.700 0.179 0.000 2.828 161 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 161 N C -0.804 174.800 175.510 0.158 0.000 1.044 161 N CA 1.867 55.059 53.050 0.237 0.000 0.851 161 N CB -0.511 38.049 38.487 0.120 0.000 1.136 161 N HN 0.396 nan 8.380 nan 0.000 0.572 162 K N 0.491 120.917 120.400 0.045 0.000 2.123 162 K HA 0.504 4.824 4.320 -0.000 0.000 0.259 162 K C -0.348 176.044 176.600 -0.346 0.000 0.960 162 K CA -0.652 55.535 56.287 -0.168 0.000 0.872 162 K CB 2.064 34.425 32.500 -0.232 0.000 1.079 162 K HN 0.014 nan 8.250 nan 0.000 0.440 163 L N 3.511 124.420 121.223 -0.523 0.000 2.313 163 L HA 0.419 4.759 4.340 -0.000 0.000 0.283 163 L C -1.471 174.924 176.870 -0.792 0.000 1.013 163 L CA -0.852 53.682 54.840 -0.509 0.000 0.816 163 L CB 0.832 42.715 42.059 -0.293 0.000 1.236 163 L HN 0.615 nan 8.230 nan 0.000 0.419 164 Y N 3.741 123.806 120.300 -0.392 0.000 2.364 164 Y HA 0.415 4.965 4.550 -0.000 0.000 0.340 164 Y C -0.347 175.584 175.900 0.052 0.000 0.975 164 Y CA -0.459 57.471 58.100 -0.283 0.000 1.089 164 Y CB 1.716 39.928 38.460 -0.412 0.000 1.192 164 Y HN 0.321 nan 8.280 nan 0.000 0.454 165 F N 2.958 122.938 119.950 0.051 0.000 2.411 165 F HA 0.465 4.992 4.527 -0.000 0.000 0.352 165 F C 0.122 175.970 175.800 0.080 0.000 1.123 165 F CA -0.751 57.270 58.000 0.036 0.000 1.044 165 F CB 1.262 40.251 39.000 -0.018 0.000 1.135 165 F HN 0.452 nan 8.300 nan 0.000 0.461 166 E N 2.127 122.492 120.200 0.273 0.000 2.369 166 E HA 0.587 4.937 4.350 -0.000 0.000 0.270 166 E C -1.437 175.225 176.600 0.104 0.000 0.909 166 E CA -1.037 55.469 56.400 0.178 0.000 0.775 166 E CB 3.586 33.393 29.700 0.178 0.000 1.270 166 E HN 0.219 nan 8.360 nan 0.000 0.445 167 V N 2.925 122.882 119.914 0.072 0.000 2.447 167 V HA 0.339 4.459 4.120 -0.000 0.000 0.292 167 V C -0.592 175.521 176.094 0.031 0.000 1.021 167 V CA -0.515 61.809 62.300 0.041 0.000 0.850 167 V CB 1.126 32.964 31.823 0.026 0.000 1.005 167 V HN 0.550 nan 8.190 nan 0.000 0.426 168 I N 4.138 124.722 120.570 0.024 0.000 2.342 168 I HA 0.710 4.880 4.170 -0.000 0.000 0.291 168 I C 0.881 177.002 176.117 0.007 0.000 1.010 168 I CA 0.513 61.821 61.300 0.013 0.000 1.308 168 I CB 1.509 39.512 38.000 0.006 0.000 1.400 168 I HN 0.704 nan 8.210 nan 0.000 0.488 169 G N 3.135 111.938 108.800 0.005 0.000 2.605 169 G HA2 0.334 4.294 3.960 -0.000 0.000 0.296 169 G HA3 0.334 4.294 3.960 -0.000 0.000 0.296 169 G C -0.332 174.568 174.900 -0.000 0.000 1.304 169 G CA -0.433 44.669 45.100 0.002 0.000 0.941 169 G HN 0.550 nan 8.290 nan 0.000 0.475 170 D N -0.061 120.338 120.400 -0.001 0.000 2.219 170 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 170 D C 2.264 178.563 176.300 -0.002 0.000 0.970 170 D CA 0.771 54.770 54.000 -0.002 0.000 0.851 170 D CB 0.245 41.043 40.800 -0.002 0.000 0.943 170 D HN 0.241 nan 8.370 nan 0.000 0.488 171 L N -0.674 120.549 121.223 -0.001 0.000 2.298 171 L HA 0.188 4.528 4.340 -0.000 0.000 0.209 171 L C 0.863 177.734 176.870 0.001 0.000 1.084 171 L CA 0.186 55.026 54.840 -0.000 0.000 0.816 171 L CB 0.108 42.167 42.059 -0.001 0.000 0.967 171 L HN 0.038 nan 8.230 nan 0.000 0.460 172 S N -2.089 113.612 115.700 0.002 0.000 2.615 172 S HA 0.404 4.874 4.470 -0.000 0.000 0.268 172 S C -0.821 173.783 174.600 0.006 0.000 1.146 172 S CA -0.563 57.639 58.200 0.004 0.000 0.818 172 S CB 2.153 65.356 63.200 0.005 0.000 1.111 172 S HN -0.095 nan 8.310 nan 0.000 0.465 173 T N 0.368 114.927 114.554 0.010 0.000 2.921 173 T HA 0.731 5.080 4.350 -0.000 0.000 0.297 173 T C -0.476 174.239 174.700 0.025 0.000 1.013 173 T CA 0.062 62.172 62.100 0.016 0.000 0.990 173 T CB 1.004 69.880 68.868 0.013 0.000 1.023 173 T HN 1.560 nan 8.240 nan 0.000 0.447 174 A N 4.303 127.143 122.820 0.033 0.000 2.306 174 A HA 0.816 5.136 4.320 -0.000 0.000 0.314 174 A C -0.204 177.422 177.584 0.069 0.000 1.164 174 A CA -0.626 51.436 52.037 0.043 0.000 0.822 174 A CB 0.828 19.850 19.000 0.037 0.000 1.130 174 A HN 0.802 nan 8.150 nan 0.000 0.496 175 K N 1.669 122.117 120.400 0.079 0.000 2.525 175 K HA 0.581 4.900 4.320 -0.000 0.000 0.254 175 K C -2.196 174.471 176.600 0.113 0.000 0.934 175 K CA -0.403 55.955 56.287 0.118 0.000 0.802 175 K CB 2.194 34.757 32.500 0.105 0.000 1.295 175 K HN 0.465 nan 8.250 nan 0.000 0.433 176 V N 3.285 123.280 119.914 0.134 0.000 2.524 176 V HA 0.239 4.359 4.120 -0.000 0.000 0.297 176 V C -0.589 175.485 176.094 -0.033 0.000 1.035 176 V CA -0.858 61.470 62.300 0.046 0.000 0.867 176 V CB 1.536 33.368 31.823 0.015 0.000 1.004 176 V HN 0.809 nan 8.190 nan 0.000 0.426 177 E N 5.279 125.443 120.200 -0.061 0.000 2.194 177 E HA 0.539 4.889 4.350 -0.000 0.000 0.284 177 E C -1.336 175.057 176.600 -0.346 0.000 1.035 177 E CA -0.426 55.798 56.400 -0.294 0.000 0.836 177 E CB 0.952 30.561 29.700 -0.152 0.000 1.070 177 E HN 0.606 nan 8.360 nan 0.000 0.401 178 L N 3.904 124.829 121.223 -0.497 0.000 2.329 178 L HA 0.517 4.857 4.340 -0.000 0.000 0.279 178 L C -0.234 176.442 176.870 -0.324 0.000 1.014 178 L CA -0.527 54.090 54.840 -0.372 0.000 0.814 178 L CB 1.742 43.545 42.059 -0.427 0.000 1.257 178 L HN 0.680 nan 8.230 nan 0.000 0.424 179 S N -1.228 114.349 115.700 -0.204 0.000 2.636 179 S HA 0.336 4.806 4.470 -0.000 0.000 0.268 179 S C 0.403 174.946 174.600 -0.095 0.000 1.159 179 S CA -0.089 58.026 58.200 -0.143 0.000 0.815 179 S CB 1.383 64.501 63.200 -0.137 0.000 1.130 179 S HN 0.671 nan 8.310 nan 0.000 0.471 180 T N -0.152 114.361 114.554 -0.068 0.000 2.643 180 T HA -0.119 4.231 4.350 -0.000 0.000 0.264 180 T C 1.287 175.959 174.700 -0.047 0.000 1.045 180 T CA 1.939 64.007 62.100 -0.055 0.000 1.155 180 T CB -1.345 67.497 68.868 -0.044 0.000 0.863 180 T HN 0.755 nan 8.240 nan 0.000 0.420 181 D N 1.738 122.114 120.400 -0.041 0.000 2.097 181 D HA -0.138 4.501 4.640 -0.000 0.000 0.195 181 D C 1.941 178.219 176.300 -0.037 0.000 0.989 181 D CA 1.204 55.184 54.000 -0.033 0.000 0.827 181 D CB -1.281 39.505 40.800 -0.023 0.000 0.966 181 D HN 0.388 nan 8.370 nan 0.000 0.456 182 N N 0.289 118.960 118.700 -0.049 0.000 2.187 182 N HA -0.221 4.519 4.740 -0.000 0.000 0.194 182 N C 1.432 176.913 175.510 -0.049 0.000 1.002 182 N CA 3.017 56.034 53.050 -0.055 0.000 0.882 182 N CB -0.366 38.069 38.487 -0.085 0.000 1.003 182 N HN 0.482 nan 8.380 nan 0.000 0.443 183 G N -2.889 105.882 108.800 -0.049 0.000 2.217 183 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.246 183 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.246 183 G C 0.998 175.869 174.900 -0.048 0.000 0.990 183 G CA 1.145 46.219 45.100 -0.042 0.000 0.627 183 G HN 0.553 nan 8.290 nan 0.000 0.522 184 T N -1.835 112.681 114.554 -0.063 0.000 3.067 184 T HA 0.588 4.938 4.350 -0.000 0.000 0.257 184 T C 0.697 175.355 174.700 -0.070 0.000 1.105 184 T CA 0.689 62.749 62.100 -0.066 0.000 1.104 184 T CB 0.510 69.326 68.868 -0.087 0.000 0.925 184 T HN 0.302 nan 8.240 nan 0.000 0.498 185 L N 1.106 122.282 121.223 -0.079 0.000 2.317 185 L HA 0.540 4.880 4.340 -0.000 0.000 0.281 185 L C 0.887 177.716 176.870 -0.068 0.000 1.024 185 L CA -0.758 54.035 54.840 -0.078 0.000 0.810 185 L CB 1.597 43.603 42.059 -0.088 0.000 1.240 185 L HN 0.051 nan 8.230 nan 0.000 0.427 186 L N 1.716 122.897 121.223 -0.070 0.000 2.068 186 L HA 0.052 4.392 4.340 -0.000 0.000 0.204 186 L C 0.561 177.386 176.870 -0.074 0.000 1.076 186 L CA 0.943 55.744 54.840 -0.065 0.000 0.753 186 L CB 0.036 42.057 42.059 -0.062 0.000 0.910 186 L HN 0.684 nan 8.230 nan 0.000 0.439 187 E N -1.238 118.904 120.200 -0.098 0.000 2.458 187 E HA 0.744 5.094 4.350 -0.000 0.000 0.278 187 E C -1.332 175.179 176.600 -0.149 0.000 1.004 187 E CA -1.054 55.279 56.400 -0.111 0.000 0.823 187 E CB 2.367 32.001 29.700 -0.111 0.000 1.396 187 E HN -0.096 nan 8.360 nan 0.000 0.463 188 A N 0.526 123.246 122.820 -0.167 0.000 2.547 188 A HA 0.584 4.904 4.320 -0.000 0.000 0.300 188 A C -1.137 176.291 177.584 -0.259 0.000 1.061 188 A CA -0.183 51.706 52.037 -0.246 0.000 0.808 188 A CB 1.283 20.239 19.000 -0.073 0.000 1.304 188 A HN 0.907 nan 8.150 nan 0.000 0.393 189 S N 0.715 116.123 115.700 -0.486 0.000 2.565 189 S HA 1.016 5.486 4.470 -0.000 0.000 0.269 189 S C -0.041 174.307 174.600 -0.421 0.000 1.153 189 S CA 0.148 58.165 58.200 -0.305 0.000 0.835 189 S CB 1.202 64.292 63.200 -0.183 0.000 1.122 189 S HN 2.889 nan 8.310 nan 0.000 0.462 190 G N 0.199 108.960 108.800 -0.065 0.000 2.325 190 G HA2 0.546 4.506 3.960 -0.000 0.000 0.285 190 G HA3 0.546 4.506 3.960 -0.000 0.000 0.285 190 G C -0.283 174.760 174.900 0.239 0.000 1.303 190 G CA -0.123 45.030 45.100 0.088 0.000 0.970 190 G HN 1.763 nan 8.290 nan 0.000 0.490 191 A N -0.766 122.186 122.820 0.221 0.000 2.296 191 A HA 0.597 4.917 4.320 -0.000 0.000 0.264 191 A C -0.171 177.496 177.584 0.137 0.000 1.097 191 A CA 0.187 52.311 52.037 0.145 0.000 0.811 191 A CB 0.166 19.216 19.000 0.082 0.000 1.072 191 A HN 0.588 nan 8.150 nan 0.000 0.495 192 D N 1.041 121.492 120.400 0.086 0.000 2.453 192 D HA 0.390 5.030 4.640 -0.000 0.000 0.223 192 D C -0.003 176.324 176.300 0.045 0.000 1.183 192 D CA 0.276 54.318 54.000 0.070 0.000 0.933 192 D CB 0.276 41.129 40.800 0.088 0.000 1.038 192 D HN 0.426 nan 8.370 nan 0.000 0.513 193 V N -0.541 119.365 119.914 -0.013 0.000 2.919 193 V HA 0.899 5.019 4.120 -0.000 0.000 0.316 193 V C -0.009 176.167 176.094 0.137 0.000 1.077 193 V CA -0.969 61.318 62.300 -0.022 0.000 0.977 193 V CB 2.131 33.835 31.823 -0.199 0.000 1.039 193 V HN 0.330 nan 8.190 nan 0.000 0.441 194 S N 1.471 117.302 115.700 0.218 0.000 2.546 194 S HA 0.881 5.351 4.470 -0.000 0.000 0.274 194 S C -0.785 174.013 174.600 0.330 0.000 1.121 194 S CA -0.029 58.400 58.200 0.383 0.000 0.887 194 S CB 2.056 65.391 63.200 0.226 0.000 1.094 194 S HN 1.487 nan 8.310 nan 0.000 0.474 195 S N 0.686 116.612 115.700 0.376 0.000 2.727 195 S HA 0.908 5.378 4.470 -0.000 0.000 0.278 195 S C -1.690 172.913 174.600 0.004 0.000 1.186 195 S CA -0.221 58.081 58.200 0.171 0.000 0.836 195 S CB 1.406 64.781 63.200 0.292 0.000 1.186 195 S HN 1.701 nan 8.310 nan 0.000 0.499 196 S N 0.362 115.855 115.700 -0.345 0.000 2.556 196 S HA 0.851 5.321 4.470 -0.000 0.000 0.271 196 S C -2.092 172.129 174.600 -0.631 0.000 1.135 196 S CA -0.650 57.379 58.200 -0.285 0.000 0.858 196 S CB 1.189 64.333 63.200 -0.093 0.000 1.114 196 S HN 0.624 nan 8.310 nan 0.000 0.468 197 Y N -0.182 120.159 120.300 0.068 0.000 2.534 197 Y HA 0.675 5.225 4.550 -0.000 0.000 0.345 197 Y C 0.970 176.942 175.900 0.119 0.000 1.031 197 Y CA -0.553 57.611 58.100 0.107 0.000 1.022 197 Y CB 1.585 40.100 38.460 0.093 0.000 1.292 197 Y HN 1.105 nan 8.280 nan 0.000 0.459 201 Y N 0.990 121.380 120.300 0.149 0.000 2.263 201 Y HA -0.100 4.450 4.550 -0.000 0.000 0.292 201 Y C 2.439 178.506 175.900 0.278 0.000 1.130 201 Y CA 1.128 59.401 58.100 0.289 0.000 1.179 201 Y CB -0.017 38.651 38.460 0.346 0.000 0.998 201 Y HN -0.070 nan 8.280 nan 0.000 0.532 202 V N -0.112 119.984 119.914 0.303 0.000 2.626 202 V HA -0.270 3.850 4.120 -0.000 0.000 0.252 202 V C 2.402 178.586 176.094 0.151 0.000 1.067 202 V CA 1.451 63.876 62.300 0.208 0.000 1.081 202 V CB -1.157 30.724 31.823 0.097 0.000 0.686 202 V HN 0.468 nan 8.190 nan 0.000 0.468 203 A N 0.888 123.754 122.820 0.077 0.000 1.854 203 A HA -0.182 4.137 4.320 -0.000 0.000 0.214 203 A C 2.043 179.643 177.584 0.027 0.000 1.192 203 A CA 1.634 53.677 52.037 0.010 0.000 0.611 203 A CB -0.711 18.268 19.000 -0.034 0.000 0.832 203 A HN 0.567 nan 8.150 nan 0.000 0.442 204 N N -0.031 118.684 118.700 0.026 0.000 2.314 204 N HA -0.153 4.587 4.740 -0.000 0.000 0.191 204 N C 1.436 176.947 175.510 0.003 0.000 1.007 204 N CA 1.821 54.850 53.050 -0.035 0.000 0.883 204 N CB -0.772 37.582 38.487 -0.220 0.000 0.969 204 N HN 0.472 nan 8.380 nan 0.000 0.441 205 T N 0.182 114.772 114.554 0.061 0.000 3.035 205 T HA -0.027 4.323 4.350 -0.000 0.000 0.268 205 T C 1.789 176.463 174.700 -0.043 0.000 1.109 205 T CA 0.803 62.853 62.100 -0.082 0.000 1.119 205 T CB -0.180 68.723 68.868 0.059 0.000 0.900 205 T HN 0.270 nan 8.240 nan 0.000 0.503 206 T N 1.646 116.236 114.554 0.060 0.000 2.737 206 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 206 T C 1.194 175.891 174.700 -0.005 0.000 1.040 206 T CA 1.078 63.221 62.100 0.072 0.000 1.142 206 T CB -0.086 68.787 68.868 0.008 0.000 0.861 206 T HN 0.420 nan 8.240 nan 0.000 0.456 210 R N 0.550 120.931 120.500 -0.197 0.000 2.193 210 R HA 0.178 4.518 4.340 -0.000 0.000 0.213 210 R C 1.577 177.816 176.300 -0.103 0.000 1.055 210 R CA 1.329 57.263 56.100 -0.277 0.000 0.995 210 R CB 0.301 30.142 30.300 -0.766 0.000 0.893 210 R HN 0.284 nan 8.270 nan 0.000 0.459 211 A N 0.337 123.131 122.820 -0.042 0.000 2.140 211 A HA 0.089 4.409 4.320 -0.000 0.000 0.209 211 A C 0.663 178.287 177.584 0.065 0.000 1.181 211 A CA 0.320 52.377 52.037 0.034 0.000 0.824 211 A CB 0.357 19.377 19.000 0.032 0.000 0.879 211 A HN 0.257 nan 8.150 nan 0.000 0.480 212 S N -1.273 114.467 115.700 0.066 0.000 2.564 212 S HA 0.577 5.047 4.470 -0.000 0.000 0.274 212 S C -0.820 173.841 174.600 0.102 0.000 1.124 212 S CA -0.488 57.781 58.200 0.115 0.000 0.869 212 S CB 1.765 65.089 63.200 0.206 0.000 1.105 212 S HN -0.004 nan 8.310 nan 0.000 0.472 213 D N 1.048 121.498 120.400 0.083 0.000 2.379 213 D HA 0.251 4.891 4.640 -0.000 0.000 0.218 213 D C 0.859 177.192 176.300 0.055 0.000 1.006 213 D CA 0.667 54.702 54.000 0.059 0.000 0.893 213 D CB 0.581 41.402 40.800 0.035 0.000 1.019 213 D HN 0.513 nan 8.370 nan 0.000 0.503 217 L N 3.396 124.335 121.223 -0.472 0.000 2.376 217 L HA 0.584 4.924 4.340 -0.000 0.000 0.275 217 L C -1.909 174.749 176.870 -0.352 0.000 0.987 217 L CA -0.554 54.087 54.840 -0.333 0.000 0.828 217 L CB 0.559 42.513 42.059 -0.176 0.000 1.249 217 L HN 0.624 nan 8.230 nan 0.000 0.409 218 Y N 6.004 126.152 120.300 -0.254 0.000 2.462 218 Y HA 0.692 5.242 4.550 -0.000 0.000 0.346 218 Y C 0.019 175.904 175.900 -0.024 0.000 0.976 218 Y CA -0.641 57.271 58.100 -0.313 0.000 1.044 218 Y CB 1.984 39.727 38.460 -1.196 0.000 1.230 218 Y HN 0.614 nan 8.280 nan 0.000 0.455 219 F N -0.880 119.216 119.950 0.244 0.000 3.169 219 F HA 0.990 5.517 4.527 -0.000 0.000 0.325 219 F C -0.533 175.572 175.800 0.509 0.000 1.175 219 F CA -0.961 57.279 58.000 0.399 0.000 0.887 219 F CB 1.438 40.603 39.000 0.274 0.000 1.457 219 F HN 0.736 nan 8.300 nan 0.000 0.496 220 G N -0.002 108.870 108.800 0.121 0.000 2.328 220 G HA2 0.414 4.374 3.960 -0.000 0.000 0.295 220 G HA3 0.414 4.374 3.960 -0.000 0.000 0.295 220 G C -1.963 173.022 174.900 0.141 0.000 1.413 220 G CA -0.702 44.342 45.100 -0.093 0.000 0.817 220 G HN 0.763 nan 8.290 nan 0.000 0.546 221 S N 0.574 116.315 115.700 0.069 0.000 2.509 221 S HA 0.326 4.796 4.470 -0.000 0.000 0.287 221 S C 0.529 175.186 174.600 0.096 0.000 1.248 221 S CA 0.502 58.762 58.200 0.100 0.000 1.089 221 S CB 0.845 64.079 63.200 0.058 0.000 0.900 221 S HN 0.832 nan 8.310 nan 0.000 0.496 222 Q N -0.073 119.790 119.800 0.104 0.000 2.468 222 Q HA -0.197 4.143 4.340 -0.000 0.000 0.289 222 Q C -0.430 175.633 176.000 0.104 0.000 1.299 222 Q CA 1.122 56.969 55.803 0.074 0.000 0.838 222 Q CB -1.758 27.003 28.738 0.037 0.000 1.195 222 Q HN 0.849 nan 8.270 nan 0.000 0.456 223 I N -5.836 114.850 120.570 0.193 0.000 3.174 223 I HA 0.887 5.057 4.170 -0.000 0.000 0.313 223 I C -2.514 173.859 176.117 0.428 0.000 1.155 223 I CA -3.189 58.248 61.300 0.228 0.000 0.977 223 I CB 2.599 40.695 38.000 0.160 0.000 1.248 223 I HN -0.266 nan 8.210 nan 0.000 0.453 224 P HA 0.171 nan 4.420 nan 0.000 0.270 224 P C -0.916 176.749 177.300 0.609 0.000 1.223 224 P CA -0.269 63.169 63.100 0.564 0.000 0.785 224 P CB 0.544 32.566 31.700 0.536 0.000 0.923 225 L N 2.460 123.854 121.223 0.284 0.000 2.278 225 L HA 0.259 4.598 4.340 -0.000 0.000 0.287 225 L C 0.442 177.279 176.870 -0.055 0.000 1.072 225 L CA -0.452 54.339 54.840 -0.082 0.000 0.819 225 L CB 0.199 41.846 42.059 -0.688 0.000 1.176 225 L HN 0.337 nan 8.230 nan 0.000 0.435 226 K N 6.176 126.441 120.400 -0.224 0.000 2.240 226 K HA 0.469 4.789 4.320 -0.000 0.000 0.271 226 K C -1.270 175.133 176.600 -0.329 0.000 1.018 226 K CA -0.594 55.417 56.287 -0.460 0.000 0.874 226 K CB 0.983 32.955 32.500 -0.879 0.000 1.098 226 K HN 0.607 nan 8.250 nan 0.000 0.458 227 L N 5.002 126.051 121.223 -0.290 0.000 2.280 227 L HA 0.438 4.778 4.340 -0.000 0.000 0.287 227 L C 0.186 176.871 176.870 -0.309 0.000 1.023 227 L CA -0.811 53.800 54.840 -0.383 0.000 0.819 227 L CB 1.331 43.159 42.059 -0.385 0.000 1.212 227 L HN 0.471 nan 8.230 nan 0.000 0.420 228 R N 3.531 123.805 120.500 -0.378 0.000 2.265 228 R HA 0.410 4.750 4.340 -0.000 0.000 0.328 228 R C -1.445 174.699 176.300 -0.261 0.000 0.969 228 R CA -0.535 55.462 56.100 -0.172 0.000 0.832 228 R CB 1.080 31.332 30.300 -0.080 0.000 1.139 228 R HN 0.303 nan 8.270 nan 0.000 0.457 229 F N 3.855 123.848 119.950 0.071 0.000 2.332 229 F HA 0.347 4.874 4.527 -0.000 0.000 0.368 229 F C 0.938 176.794 175.800 0.094 0.000 1.110 229 F CA -0.596 57.437 58.000 0.054 0.000 1.087 229 F CB 1.056 40.103 39.000 0.078 0.000 1.235 229 F HN 0.019 nan 8.300 nan 0.000 0.470 230 K N 5.189 125.704 120.400 0.192 0.000 2.447 230 K HA 0.272 4.592 4.320 -0.000 0.000 0.281 230 K C -0.329 176.374 176.600 0.172 0.000 1.031 230 K CA 0.088 56.474 56.287 0.166 0.000 1.019 230 K CB 0.756 33.313 32.500 0.096 0.000 0.918 230 K HN 0.596 nan 8.250 nan 0.000 0.476 231 L N 4.223 125.543 121.223 0.163 0.000 2.332 231 L HA 0.412 4.752 4.340 -0.000 0.000 0.269 231 L C -2.118 174.834 176.870 0.137 0.000 1.016 231 L CA -2.695 52.230 54.840 0.142 0.000 0.809 231 L CB 0.988 43.098 42.059 0.085 0.000 1.280 231 L HN 0.333 nan 8.230 nan 0.000 0.447 232 P HA -0.064 nan 4.420 nan 0.000 0.264 232 P C -0.791 176.578 177.300 0.114 0.000 1.179 232 P CA 0.310 63.468 63.100 0.098 0.000 0.763 232 P CB 0.192 31.901 31.700 0.015 0.000 0.806 233 Q N 1.550 121.385 119.800 0.057 0.000 2.481 233 Q HA -0.225 4.115 4.340 -0.000 0.000 0.283 233 Q C 0.172 176.210 176.000 0.063 0.000 1.292 233 Q CA 1.022 56.852 55.803 0.045 0.000 0.819 233 Q CB -2.520 26.232 28.738 0.023 0.000 1.202 233 Q HN 0.657 nan 8.270 nan 0.000 0.446 234 E N -2.869 117.385 120.200 0.090 0.000 3.065 234 E HA -0.215 4.135 4.350 -0.000 0.000 0.277 234 E C 0.687 177.393 176.600 0.177 0.000 1.008 234 E CA 1.233 57.716 56.400 0.139 0.000 0.864 234 E CB -1.234 28.553 29.700 0.145 0.000 1.439 234 E HN 0.727 nan 8.360 nan 0.000 0.445 235 G N -0.267 108.577 108.800 0.073 0.000 2.636 235 G HA2 0.406 4.366 3.960 -0.000 0.000 0.246 235 G HA3 0.406 4.366 3.960 -0.000 0.000 0.246 235 G C -0.306 174.663 174.900 0.115 0.000 1.216 235 G CA 0.244 45.308 45.100 -0.059 0.000 0.854 235 G HN 0.319 nan 8.290 nan 0.000 0.572 236 Y N -2.567 117.779 120.300 0.076 0.000 2.581 236 Y HA 0.647 5.197 4.550 -0.000 0.000 0.337 236 Y C -0.185 175.771 175.900 0.093 0.000 1.108 236 Y CA -1.615 56.550 58.100 0.108 0.000 1.033 236 Y CB 1.125 39.657 38.460 0.120 0.000 1.318 236 Y HN 0.777 nan 8.280 nan 0.000 0.459 237 G N 2.164 111.191 108.800 0.378 0.000 2.866 237 G HA2 0.427 4.387 3.960 -0.000 0.000 0.318 237 G HA3 0.427 4.387 3.960 -0.000 0.000 0.318 237 G C -1.533 173.624 174.900 0.429 0.000 1.336 237 G CA -0.631 44.657 45.100 0.313 0.000 1.067 237 G HN 0.544 nan 8.290 nan 0.000 0.515 238 D N 1.295 121.819 120.400 0.207 0.000 2.308 238 D HA 0.423 5.063 4.640 -0.000 0.000 0.251 238 D C -0.579 175.539 176.300 -0.303 0.000 1.127 238 D CA 0.474 54.482 54.000 0.013 0.000 0.876 238 D CB 1.362 42.142 40.800 -0.032 0.000 1.176 238 D HN 0.173 nan 8.370 nan 0.000 0.446 239 F N 1.817 121.704 119.950 -0.105 0.000 2.539 239 F HA 0.281 4.808 4.527 -0.000 0.000 0.328 239 F C -0.590 175.117 175.800 -0.155 0.000 1.148 239 F CA -0.890 57.042 58.000 -0.114 0.000 0.940 239 F CB 1.081 40.068 39.000 -0.022 0.000 1.194 239 F HN 0.178 nan 8.300 nan 0.000 0.438 240 Y N 4.631 124.992 120.300 0.101 0.000 2.342 240 Y HA 0.567 5.116 4.550 -0.000 0.000 0.338 240 Y C -0.085 175.893 175.900 0.131 0.000 0.965 240 Y CA -1.077 57.127 58.100 0.174 0.000 1.159 240 Y CB 1.521 40.175 38.460 0.323 0.000 1.157 240 Y HN 0.490 nan 8.280 nan 0.000 0.486 241 I N 1.634 122.354 120.570 0.249 0.000 2.474 241 I HA 0.924 5.094 4.170 -0.000 0.000 0.294 241 I C -0.427 175.875 176.117 0.309 0.000 1.005 241 I CA -0.589 60.832 61.300 0.201 0.000 1.113 241 I CB 1.436 39.534 38.000 0.164 0.000 1.289 241 I HN 0.544 nan 8.210 nan 0.000 0.436 242 A N 7.417 130.388 122.820 0.251 0.000 2.332 242 A HA 0.772 5.092 4.320 -0.000 0.000 0.258 242 A C -2.388 175.390 177.584 0.324 0.000 1.087 242 A CA -1.208 50.987 52.037 0.264 0.000 0.802 242 A CB -0.556 18.525 19.000 0.134 0.000 1.042 242 A HN 0.705 nan 8.150 nan 0.000 0.489 243 P HA 0.441 nan 4.420 nan 0.000 0.289 243 P C -0.505 176.761 177.300 -0.057 0.000 1.299 243 P CA -0.307 62.755 63.100 -0.065 0.000 0.766 243 P CB 0.731 32.412 31.700 -0.032 0.000 1.226 244 R N 0.000 120.416 120.500 -0.140 0.000 2.786 244 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 244 R CA 0.000 56.067 56.100 -0.054 0.000 0.921 244 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535