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 1nmd_1_A DATA FIRST_RESID 4 DATA SEQUENCE DVQALVIDNG SGMCKAGFAG DDAPRAVFPS IVGRPRHXXX XXXXXXXDSY DATA SEQUENCE VGDEAQSKRG ILTLKYPIEH GIVTNWDDME KIWHHTFYNE LRVAPEEHPV DATA SEQUENCE LLTEAPLNPK ANREKMTQIM FETFNTPAMY VAIQAVLSLY ASGRTTGIVM DATA SEQUENCE DSGDGVSHTV PIYEGYALPH AILRLDLAGR DLTDYMMKIL TERGYSFTTT DATA SEQUENCE AEREIVRDIK EKLAYVALDF EQEMATAASS SALEKSYELP DGQVITIGNE DATA SEQUENCE RFRCPEALFQ PSFLGMESAG IHETTYNSIM KCDVDIRKDL YGNVVLSGGT DATA SEQUENCE TMFPGIADRM NKELTALAPS TMKIKIIAPP ERKYSVWIGG SILASLSTFQ DATA SEQUENCE QMWISKEEYD ESGPSIVHRK CF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.346 176.300 0.076 0.000 2.045 4 D CA 0.000 54.035 54.000 0.059 0.000 0.868 4 D CB 0.000 40.839 40.800 0.064 0.000 0.688 5 V N 0.123 120.094 119.914 0.095 0.000 2.872 5 V HA 0.302 4.420 4.120 -0.003 0.000 0.302 5 V C 0.770 176.959 176.094 0.159 0.000 1.166 5 V CA 0.751 63.115 62.300 0.107 0.000 1.298 5 V CB 1.076 32.980 31.823 0.136 0.000 0.894 5 V HN 0.861 nan 8.190 nan 0.000 0.509 6 Q N 3.386 123.299 119.800 0.189 0.000 2.333 6 Q HA 0.642 4.980 4.340 -0.003 0.000 0.265 6 Q C -0.381 175.827 176.000 0.346 0.000 0.989 6 Q CA -0.050 55.917 55.803 0.273 0.000 0.842 6 Q CB 1.478 30.403 28.738 0.313 0.000 1.262 6 Q HN 1.027 nan 8.270 nan 0.000 0.451 7 A N 4.602 127.579 122.820 0.262 0.000 2.302 7 A HA 0.732 5.050 4.320 -0.003 0.000 0.285 7 A C -0.885 176.771 177.584 0.121 0.000 1.105 7 A CA -0.597 51.564 52.037 0.206 0.000 0.816 7 A CB 0.536 19.669 19.000 0.222 0.000 1.067 7 A HN 0.809 nan 8.150 nan 0.000 0.489 8 L N 0.852 122.093 121.223 0.029 0.000 2.322 8 L HA 0.701 5.039 4.340 -0.003 0.000 0.269 8 L C -0.909 175.920 176.870 -0.069 0.000 1.012 8 L CA -1.014 53.773 54.840 -0.089 0.000 0.815 8 L CB 1.879 43.840 42.059 -0.162 0.000 1.295 8 L HN 0.374 nan 8.230 nan 0.000 0.438 9 V N 2.953 122.831 119.914 -0.061 0.000 2.525 9 V HA 0.478 4.596 4.120 -0.003 0.000 0.299 9 V C -0.419 175.742 176.094 0.112 0.000 1.034 9 V CA -0.231 62.019 62.300 -0.085 0.000 0.863 9 V CB 2.051 33.608 31.823 -0.444 0.000 0.999 9 V HN 0.493 nan 8.190 nan 0.000 0.423 10 I N 3.698 124.296 120.570 0.046 0.000 2.418 10 I HA 0.437 4.605 4.170 -0.003 0.000 0.287 10 I C -1.029 175.167 176.117 0.132 0.000 1.008 10 I CA -0.363 61.000 61.300 0.104 0.000 1.104 10 I CB 2.074 40.083 38.000 0.016 0.000 1.264 10 I HN 0.532 nan 8.210 nan 0.000 0.438 11 D N 6.444 126.959 120.400 0.191 0.000 2.454 11 D HA 0.171 4.809 4.640 -0.003 0.000 0.225 11 D C -0.427 175.926 176.300 0.088 0.000 1.081 11 D CA -0.434 53.657 54.000 0.153 0.000 0.864 11 D CB 0.670 41.605 40.800 0.224 0.000 1.040 11 D HN 0.325 nan 8.370 nan 0.000 0.517 12 N N 3.346 122.105 118.700 0.099 0.000 2.671 12 N HA 0.195 4.932 4.740 -0.003 0.000 0.274 12 N C 0.487 176.006 175.510 0.015 0.000 1.188 12 N CA -0.147 52.932 53.050 0.049 0.000 1.065 12 N CB 0.903 39.455 38.487 0.108 0.000 1.415 12 N HN 0.405 nan 8.380 nan 0.000 0.511 13 G N 0.149 108.941 108.800 -0.014 0.000 2.539 13 G HA2 0.090 4.047 3.960 -0.003 0.000 0.258 13 G HA3 0.090 4.047 3.960 -0.003 0.000 0.258 13 G C 0.817 175.713 174.900 -0.007 0.000 1.202 13 G CA -0.489 44.613 45.100 0.003 0.000 0.851 13 G HN 0.295 nan 8.290 nan 0.000 0.556 14 S N 0.828 116.540 115.700 0.019 0.000 2.382 14 S HA -0.084 4.384 4.470 -0.003 0.000 0.228 14 S C 2.282 176.929 174.600 0.079 0.000 1.027 14 S CA 1.442 59.661 58.200 0.031 0.000 0.991 14 S CB -0.032 63.187 63.200 0.031 0.000 0.823 14 S HN 0.809 nan 8.310 nan 0.000 0.469 15 G N -0.196 108.639 108.800 0.059 0.000 2.641 15 G HA2 0.301 4.259 3.960 -0.003 0.000 0.207 15 G HA3 0.301 4.259 3.960 -0.003 0.000 0.207 15 G C 0.284 175.219 174.900 0.058 0.000 1.137 15 G CA -0.054 45.113 45.100 0.112 0.000 0.824 15 G HN 0.233 nan 8.290 nan 0.000 0.547 16 M N 0.673 120.263 119.600 -0.016 0.000 2.326 16 M HA 0.358 4.836 4.480 -0.003 0.000 0.306 16 M C -1.155 175.027 176.300 -0.197 0.000 1.054 16 M CA -0.874 54.365 55.300 -0.102 0.000 0.922 16 M CB 1.557 34.126 32.600 -0.051 0.000 1.632 16 M HN 0.061 nan 8.290 nan 0.000 0.436 17 C N 3.972 123.001 119.300 -0.452 0.000 2.365 17 C HA 0.685 5.143 4.460 -0.003 0.000 0.351 17 C C -0.335 174.318 174.990 -0.562 0.000 1.240 17 C CA -0.269 58.429 59.018 -0.533 0.000 2.062 17 C CB 0.219 27.465 27.740 -0.824 0.000 2.387 17 C HN 0.863 nan 8.230 nan 0.000 0.537 18 K N 3.819 124.047 120.400 -0.287 0.000 2.413 18 K HA 0.755 5.073 4.320 -0.003 0.000 0.257 18 K C -0.616 175.879 176.600 -0.175 0.000 0.946 18 K CA 0.119 56.231 56.287 -0.292 0.000 0.823 18 K CB 1.807 34.181 32.500 -0.209 0.000 1.109 18 K HN 0.882 nan 8.250 nan 0.000 0.427 19 A N 1.632 124.299 122.820 -0.255 0.000 2.454 19 A HA 0.960 5.278 4.320 -0.003 0.000 0.302 19 A C -0.404 177.035 177.584 -0.242 0.000 1.079 19 A CA -0.273 51.706 52.037 -0.097 0.000 0.731 19 A CB 1.723 20.691 19.000 -0.054 0.000 1.299 19 A HN 0.724 nan 8.150 nan 0.000 0.413 20 G N -0.626 108.137 108.800 -0.061 0.000 2.427 20 G HA2 0.550 4.508 3.960 -0.003 0.000 0.306 20 G HA3 0.550 4.508 3.960 -0.003 0.000 0.306 20 G C -1.729 173.032 174.900 -0.231 0.000 1.280 20 G CA -0.629 44.368 45.100 -0.172 0.000 0.837 20 G HN 0.601 nan 8.290 nan 0.000 0.482 21 F N 1.243 121.367 119.950 0.289 0.000 2.458 21 F HA 0.683 5.208 4.527 -0.002 0.000 0.336 21 F C 0.927 176.842 175.800 0.193 0.000 1.114 21 F CA -0.413 57.690 58.000 0.172 0.000 0.987 21 F CB 2.104 41.153 39.000 0.081 0.000 1.130 21 F HN 0.643 nan 8.300 nan 0.000 0.458 22 A N 1.939 124.869 122.820 0.182 0.000 2.546 22 A HA 0.434 4.752 4.320 -0.003 0.000 0.243 22 A C 1.205 178.846 177.584 0.097 0.000 1.063 22 A CA 0.892 52.939 52.037 0.016 0.000 0.757 22 A CB -0.722 18.237 19.000 -0.069 0.000 0.991 22 A HN 1.552 nan 8.150 nan 0.000 0.503 23 G N 2.144 110.980 108.800 0.060 0.000 2.278 23 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.210 23 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.210 23 G C -0.091 174.887 174.900 0.130 0.000 1.000 23 G CA 0.198 45.345 45.100 0.078 0.000 0.635 23 G HN 0.768 nan 8.290 nan 0.000 0.495 24 D N 1.107 121.650 120.400 0.238 0.000 2.313 24 D HA 0.463 5.101 4.640 -0.003 0.000 0.247 24 D C 1.071 177.562 176.300 0.318 0.000 1.094 24 D CA 0.215 54.373 54.000 0.264 0.000 0.925 24 D CB 1.158 42.155 40.800 0.329 0.000 1.188 24 D HN 0.317 nan 8.370 nan 0.000 0.430 25 D N -0.480 120.050 120.400 0.217 0.000 2.340 25 D HA 0.218 4.856 4.640 -0.003 0.000 0.220 25 D C -0.187 176.261 176.300 0.247 0.000 1.039 25 D CA -0.277 53.855 54.000 0.220 0.000 0.866 25 D CB 0.174 41.050 40.800 0.127 0.000 0.913 25 D HN 0.281 nan 8.370 nan 0.000 0.523 26 A N 0.269 123.171 122.820 0.137 0.000 2.606 26 A HA 0.610 4.928 4.320 -0.003 0.000 0.293 26 A C -2.975 174.101 177.584 -0.847 0.000 1.082 26 A CA -1.458 50.459 52.037 -0.200 0.000 0.685 26 A CB 1.348 20.262 19.000 -0.145 0.000 1.284 26 A HN -0.044 nan 8.150 nan 0.000 0.408 27 P HA 0.246 nan 4.420 nan 0.000 0.276 27 P C 0.152 177.002 177.300 -0.750 0.000 1.230 27 P CA -0.177 61.913 63.100 -1.683 0.000 0.776 27 P CB 0.954 31.550 31.700 -1.839 0.000 0.888 28 R N 1.782 122.008 120.500 -0.455 0.000 2.148 28 R HA 0.123 4.461 4.340 -0.003 0.000 0.223 28 R C 0.648 176.850 176.300 -0.163 0.000 1.088 28 R CA 0.869 56.858 56.100 -0.185 0.000 0.985 28 R CB 0.073 30.393 30.300 0.034 0.000 0.880 28 R HN 0.554 nan 8.270 nan 0.000 0.451 29 A N 0.857 123.557 122.820 -0.201 0.000 2.359 29 A HA 0.529 4.847 4.320 -0.003 0.000 0.303 29 A C -0.936 176.610 177.584 -0.063 0.000 1.066 29 A CA -0.521 51.492 52.037 -0.040 0.000 0.730 29 A CB 1.902 20.961 19.000 0.098 0.000 1.211 29 A HN -0.043 nan 8.150 nan 0.000 0.439 30 V N 3.580 123.488 119.914 -0.010 0.000 2.443 30 V HA 0.718 4.836 4.120 -0.003 0.000 0.293 30 V C -0.906 175.232 176.094 0.074 0.000 1.021 30 V CA -0.336 61.898 62.300 -0.110 0.000 0.848 30 V CB 0.372 32.110 31.823 -0.142 0.000 0.998 30 V HN 0.889 nan 8.190 nan 0.000 0.424 31 F N 3.666 123.595 119.950 -0.036 0.000 2.645 31 F HA 0.882 5.404 4.527 -0.009 0.000 0.310 31 F C -3.132 172.655 175.800 -0.021 0.000 1.102 31 F CA -3.293 54.697 58.000 -0.017 0.000 0.952 31 F CB 1.340 40.341 39.000 0.002 0.000 1.326 31 F HN 0.207 nan 8.300 nan 0.000 0.456 32 P HA 0.034 nan 4.420 nan 0.000 0.265 32 P C -0.219 177.090 177.300 0.015 0.000 1.193 32 P CA 0.043 63.167 63.100 0.040 0.000 0.765 32 P CB 1.016 32.737 31.700 0.036 0.000 0.823 33 S N 3.492 119.146 115.700 -0.077 0.000 4.183 33 S HA 0.305 4.773 4.470 -0.003 0.000 0.195 33 S C -0.140 174.301 174.600 -0.266 0.000 1.421 33 S CA -0.356 57.775 58.200 -0.114 0.000 0.920 33 S CB -1.642 61.504 63.200 -0.090 0.000 1.525 33 S HN 0.219 nan 8.310 nan 0.000 0.447 34 I N 2.233 122.632 120.570 -0.284 0.000 2.647 34 I HA 0.468 4.636 4.170 -0.003 0.000 0.295 34 I C -0.801 175.164 176.117 -0.253 0.000 1.078 34 I CA -0.992 60.038 61.300 -0.451 0.000 1.048 34 I CB 2.417 40.108 38.000 -0.514 0.000 1.239 34 I HN -0.007 nan 8.210 nan 0.000 0.421 35 V N 3.769 123.545 119.914 -0.231 0.000 2.409 35 V HA 0.669 4.786 4.120 -0.003 0.000 0.291 35 V C 0.251 176.286 176.094 -0.099 0.000 1.020 35 V CA -0.416 61.803 62.300 -0.134 0.000 0.848 35 V CB 1.705 33.463 31.823 -0.108 0.000 0.990 35 V HN 0.897 nan 8.190 nan 0.000 0.430 36 G N 4.491 113.271 108.800 -0.034 0.000 2.415 36 G HA2 0.764 4.722 3.960 -0.003 0.000 0.327 36 G HA3 0.764 4.722 3.960 -0.003 0.000 0.327 36 G C -0.797 174.148 174.900 0.074 0.000 1.182 36 G CA -0.653 44.448 45.100 0.003 0.000 0.924 36 G HN 0.611 nan 8.290 nan 0.000 0.470 37 R N 1.835 122.357 120.500 0.037 0.000 2.744 37 R HA 0.398 4.736 4.340 -0.003 0.000 0.279 37 R C -2.733 173.587 176.300 0.032 0.000 0.977 37 R CA -1.890 54.240 56.100 0.050 0.000 0.906 37 R CB 2.566 32.873 30.300 0.012 0.000 1.197 37 R HN 0.274 nan 8.270 nan 0.000 0.463 38 P HA -0.157 nan 4.420 nan 0.000 0.253 38 P C 0.505 177.794 177.300 -0.019 0.000 1.159 38 P CA 0.687 63.807 63.100 0.033 0.000 0.779 38 P CB 0.521 32.252 31.700 0.052 0.000 0.745 39 R N 3.652 124.112 120.500 -0.067 0.000 2.097 39 R HA -0.165 4.173 4.340 -0.003 0.000 0.236 39 R C 0.843 176.980 176.300 -0.271 0.000 1.135 39 R CA 1.875 57.854 56.100 -0.202 0.000 0.934 39 R CB -1.755 28.380 30.300 -0.274 0.000 0.846 39 R HN 0.643 nan 8.270 nan 0.000 0.431 52 S N -2.370 113.216 115.700 -0.191 0.000 2.636 52 S HA 0.675 5.143 4.470 -0.003 0.000 0.266 52 S C -2.021 172.355 174.600 -0.373 0.000 1.147 52 S CA -0.992 57.124 58.200 -0.140 0.000 0.815 52 S CB 0.894 64.053 63.200 -0.070 0.000 1.119 52 S HN 0.597 nan 8.310 nan 0.000 0.470 53 Y N -0.954 119.302 120.300 -0.074 0.000 2.576 53 Y HA 0.817 5.365 4.550 -0.003 0.000 0.346 53 Y C -0.386 175.399 175.900 -0.191 0.000 1.018 53 Y CA -1.012 57.021 58.100 -0.112 0.000 1.050 53 Y CB 2.227 40.629 38.460 -0.097 0.000 1.280 53 Y HN 0.693 nan 8.280 nan 0.000 0.474 54 V N 0.693 120.494 119.914 -0.188 0.000 3.007 54 V HA 0.803 4.921 4.120 -0.003 0.000 0.311 54 V C 0.342 176.169 176.094 -0.445 0.000 1.120 54 V CA -0.223 61.846 62.300 -0.385 0.000 0.980 54 V CB 1.401 32.847 31.823 -0.629 0.000 1.033 54 V HN 1.115 nan 8.190 nan 0.000 0.429 55 G N 2.770 111.441 108.800 -0.216 0.000 2.547 55 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.271 55 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.271 55 G C 0.485 175.370 174.900 -0.026 0.000 1.209 55 G CA 0.621 45.697 45.100 -0.039 0.000 0.959 55 G HN 0.668 nan 8.290 nan 0.000 0.563 56 D N 0.482 120.891 120.400 0.014 0.000 2.123 56 D HA -0.084 4.554 4.640 -0.003 0.000 0.196 56 D C 2.109 178.398 176.300 -0.019 0.000 0.992 56 D CA 1.675 55.685 54.000 0.016 0.000 0.833 56 D CB -0.234 40.587 40.800 0.036 0.000 0.954 56 D HN 0.668 nan 8.370 nan 0.000 0.455 57 E N 0.883 121.070 120.200 -0.022 0.000 2.077 57 E HA -0.156 4.192 4.350 -0.003 0.000 0.193 57 E C 2.022 178.557 176.600 -0.109 0.000 0.989 57 E CA 1.184 57.567 56.400 -0.028 0.000 0.800 57 E CB 0.011 29.757 29.700 0.078 0.000 0.746 57 E HN 0.171 nan 8.360 nan 0.000 0.452 58 A N 0.587 123.359 122.820 -0.080 0.000 1.898 58 A HA -0.239 4.079 4.320 -0.003 0.000 0.216 58 A C 2.156 179.666 177.584 -0.122 0.000 1.181 58 A CA 1.698 53.667 52.037 -0.114 0.000 0.620 58 A CB -0.659 18.300 19.000 -0.067 0.000 0.819 58 A HN 0.360 nan 8.150 nan 0.000 0.442 59 Q N 0.249 119.998 119.800 -0.085 0.000 2.124 59 Q HA -0.105 4.232 4.340 -0.003 0.000 0.202 59 Q C 2.107 178.072 176.000 -0.058 0.000 0.977 59 Q CA 2.262 58.030 55.803 -0.058 0.000 0.850 59 Q CB -0.431 28.291 28.738 -0.025 0.000 0.901 59 Q HN 0.529 nan 8.270 nan 0.000 0.429 60 S N 0.179 115.837 115.700 -0.070 0.000 2.368 60 S HA -0.040 4.428 4.470 -0.003 0.000 0.224 60 S C 1.070 175.611 174.600 -0.098 0.000 1.029 60 S CA 1.225 59.384 58.200 -0.068 0.000 0.988 60 S CB -0.073 63.090 63.200 -0.062 0.000 0.838 60 S HN 0.368 nan 8.310 nan 0.000 0.462 61 K N 1.603 121.904 120.400 -0.166 0.000 2.627 61 K HA 0.109 4.427 4.320 -0.003 0.000 0.212 61 K C 1.531 178.036 176.600 -0.159 0.000 1.041 61 K CA -0.180 55.983 56.287 -0.206 0.000 1.205 61 K CB 0.103 32.359 32.500 -0.407 0.000 0.936 61 K HN 0.382 nan 8.250 nan 0.000 0.489 62 R N -0.357 120.081 120.500 -0.104 0.000 2.193 62 R HA -0.073 4.265 4.340 -0.003 0.000 0.229 62 R C 1.855 178.122 176.300 -0.055 0.000 1.110 62 R CA 1.372 57.429 56.100 -0.072 0.000 0.988 62 R CB -0.607 29.669 30.300 -0.041 0.000 0.871 62 R HN 0.126 nan 8.270 nan 0.000 0.458 63 G N 2.519 111.289 108.800 -0.051 0.000 2.432 63 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.219 63 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.219 63 G C 1.517 176.403 174.900 -0.024 0.000 1.135 63 G CA 1.007 46.090 45.100 -0.029 0.000 0.767 63 G HN 0.559 nan 8.290 nan 0.000 0.550 64 I N -2.624 117.917 120.570 -0.047 0.000 4.154 64 I HA 0.497 4.665 4.170 -0.003 0.000 0.334 64 I C -0.178 175.910 176.117 -0.048 0.000 1.371 64 I CA -0.330 60.953 61.300 -0.029 0.000 1.110 64 I CB 0.212 38.195 38.000 -0.029 0.000 1.085 64 I HN -0.132 nan 8.210 nan 0.000 0.398 65 L N 1.392 122.572 121.223 -0.073 0.000 2.323 65 L HA 0.572 4.910 4.340 -0.003 0.000 0.265 65 L C -0.087 176.743 176.870 -0.066 0.000 1.012 65 L CA -0.758 54.043 54.840 -0.065 0.000 0.820 65 L CB 2.218 44.230 42.059 -0.078 0.000 1.334 65 L HN 0.081 nan 8.230 nan 0.000 0.427 66 T N -0.037 114.482 114.554 -0.060 0.000 2.767 66 T HA 0.672 5.020 4.350 -0.003 0.000 0.284 66 T C -0.404 174.270 174.700 -0.043 0.000 0.973 66 T CA -0.679 61.388 62.100 -0.056 0.000 0.996 66 T CB 0.717 69.546 68.868 -0.064 0.000 0.927 66 T HN 0.290 nan 8.240 nan 0.000 0.456 67 L N 1.904 123.107 121.223 -0.035 0.000 2.325 67 L HA 0.797 5.135 4.340 -0.003 0.000 0.279 67 L C 0.541 177.392 176.870 -0.033 0.000 1.054 67 L CA -0.915 53.891 54.840 -0.057 0.000 0.804 67 L CB 0.883 42.904 42.059 -0.064 0.000 1.200 67 L HN 0.927 nan 8.230 nan 0.000 0.436 68 K N 1.938 122.280 120.400 -0.097 0.000 2.464 68 K HA 0.611 4.929 4.320 -0.003 0.000 0.253 68 K C -1.650 174.861 176.600 -0.148 0.000 0.933 68 K CA -0.586 55.677 56.287 -0.039 0.000 0.801 68 K CB 1.481 33.956 32.500 -0.041 0.000 1.271 68 K HN 0.442 nan 8.250 nan 0.000 0.430 69 Y N 3.090 123.341 120.300 -0.080 0.000 2.478 69 Y HA 0.271 4.796 4.550 -0.042 0.000 0.329 69 Y C -1.266 174.555 175.900 -0.133 0.000 0.967 69 Y CA -2.178 55.863 58.100 -0.098 0.000 1.255 69 Y CB 2.058 40.466 38.460 -0.086 0.000 1.103 69 Y HN 0.620 nan 8.280 nan 0.000 0.497 70 P HA 0.017 nan 4.420 nan 0.000 0.237 70 P C -0.127 177.050 177.300 -0.204 0.000 1.178 70 P CA 1.043 64.043 63.100 -0.166 0.000 0.766 70 P CB 0.730 32.282 31.700 -0.246 0.000 0.876 71 I N 0.261 120.759 120.570 -0.120 0.000 2.410 71 I HA 0.314 4.482 4.170 -0.003 0.000 0.286 71 I C -0.156 175.917 176.117 -0.072 0.000 1.009 71 I CA -0.871 60.356 61.300 -0.121 0.000 1.111 71 I CB 1.914 39.851 38.000 -0.104 0.000 1.262 71 I HN -0.258 nan 8.210 nan 0.000 0.443 72 E N 5.378 125.513 120.200 -0.109 0.000 2.176 72 E HA 0.367 4.714 4.350 -0.003 0.000 0.267 72 E C -0.245 176.311 176.600 -0.072 0.000 0.893 72 E CA -0.441 55.856 56.400 -0.171 0.000 0.761 72 E CB 0.522 30.049 29.700 -0.288 0.000 1.133 72 E HN 0.555 nan 8.360 nan 0.000 0.409 73 H N 3.056 122.108 119.070 -0.030 0.000 2.820 73 H HA -0.266 4.290 4.556 -0.001 0.000 0.295 73 H C 0.896 176.253 175.328 0.048 0.000 1.187 73 H CA 0.406 56.447 56.048 -0.011 0.000 1.144 73 H CB -1.113 28.643 29.762 -0.010 0.000 1.354 73 H HN 0.924 nan 8.280 nan 0.000 0.395 74 G N -0.542 108.342 108.800 0.140 0.000 2.205 74 G HA2 -0.305 3.652 3.960 -0.003 0.000 0.261 74 G HA3 -0.305 3.652 3.960 -0.003 0.000 0.261 74 G C 0.174 175.121 174.900 0.079 0.000 0.980 74 G CA 0.341 45.511 45.100 0.117 0.000 0.632 74 G HN 0.384 nan 8.290 nan 0.000 0.533 75 I N 1.512 122.117 120.570 0.059 0.000 2.359 75 I HA 0.426 4.594 4.170 -0.003 0.000 0.294 75 I C 0.925 176.987 176.117 -0.091 0.000 0.987 75 I CA -1.156 60.158 61.300 0.024 0.000 1.225 75 I CB 1.445 39.478 38.000 0.056 0.000 1.366 75 I HN -0.132 nan 8.210 nan 0.000 0.466 76 V N 6.197 126.000 119.914 -0.184 0.000 2.521 76 V HA 0.084 4.202 4.120 -0.003 0.000 0.286 76 V C 1.406 177.226 176.094 -0.457 0.000 1.034 76 V CA 0.253 62.262 62.300 -0.486 0.000 1.045 76 V CB 0.857 32.039 31.823 -1.068 0.000 0.974 76 V HN 0.991 nan 8.190 nan 0.000 0.480 77 T N 0.236 114.559 114.554 -0.384 0.000 2.990 77 T HA 0.147 4.495 4.350 -0.003 0.000 0.250 77 T C 0.636 175.174 174.700 -0.270 0.000 1.041 77 T CA -0.106 61.845 62.100 -0.248 0.000 1.010 77 T CB 0.109 68.886 68.868 -0.151 0.000 1.003 77 T HN 0.479 nan 8.240 nan 0.000 0.499 78 N N -0.372 118.087 118.700 -0.401 0.000 2.549 78 N HA 0.213 4.951 4.740 -0.003 0.000 0.281 78 N C -0.854 174.443 175.510 -0.354 0.000 1.084 78 N CA -0.561 52.328 53.050 -0.268 0.000 0.862 78 N CB 1.100 39.498 38.487 -0.148 0.000 1.333 78 N HN 0.255 nan 8.380 nan 0.000 0.523 79 W N 1.616 122.917 121.300 0.001 0.000 2.519 79 W HA 0.055 4.718 4.660 0.004 0.000 0.266 79 W C 1.523 178.058 176.519 0.026 0.000 1.253 79 W CA 0.060 57.416 57.345 0.019 0.000 1.274 79 W CB 0.430 29.930 29.460 0.068 0.000 1.114 79 W HN 0.473 nan 8.180 nan 0.000 0.596 80 D N 0.152 120.659 120.400 0.178 0.000 2.123 80 D HA -0.143 4.495 4.640 -0.003 0.000 0.200 80 D C 1.374 177.712 176.300 0.063 0.000 0.976 80 D CA 1.345 55.421 54.000 0.126 0.000 0.831 80 D CB -0.382 40.469 40.800 0.085 0.000 0.974 80 D HN 0.119 nan 8.370 nan 0.000 0.469 81 D N 0.330 120.724 120.400 -0.011 0.000 2.144 81 D HA -0.107 4.531 4.640 -0.003 0.000 0.200 81 D C 1.976 178.205 176.300 -0.119 0.000 0.978 81 D CA 0.480 54.441 54.000 -0.064 0.000 0.833 81 D CB -0.199 40.539 40.800 -0.103 0.000 0.961 81 D HN 0.070 nan 8.370 nan 0.000 0.470 82 M N 0.949 120.422 119.600 -0.211 0.000 2.108 82 M HA -0.127 4.351 4.480 -0.003 0.000 0.261 82 M C 1.738 177.855 176.300 -0.305 0.000 1.066 82 M CA 1.483 56.508 55.300 -0.459 0.000 1.107 82 M CB -0.168 32.031 32.600 -0.668 0.000 1.356 82 M HN -0.072 nan 8.290 nan 0.000 0.406 83 E N -0.288 119.984 120.200 0.120 0.000 2.077 83 E HA -0.238 4.110 4.350 -0.003 0.000 0.193 83 E C 2.163 179.042 176.600 0.465 0.000 0.989 83 E CA 1.923 58.618 56.400 0.492 0.000 0.800 83 E CB -0.132 29.805 29.700 0.396 0.000 0.746 83 E HN 0.651 nan 8.360 nan 0.000 0.452 84 K N 1.122 121.658 120.400 0.226 0.000 2.026 84 K HA -0.143 4.175 4.320 -0.003 0.000 0.208 84 K C 1.874 178.604 176.600 0.218 0.000 1.048 84 K CA 1.524 57.931 56.287 0.199 0.000 0.929 84 K CB -1.013 31.523 32.500 0.061 0.000 0.713 84 K HN 0.107 nan 8.250 nan 0.000 0.439 85 I N -1.341 119.266 120.570 0.062 0.000 2.226 85 I HA -0.262 3.905 4.170 -0.003 0.000 0.245 85 I C 2.638 178.836 176.117 0.135 0.000 1.100 85 I CA 1.237 62.560 61.300 0.039 0.000 1.374 85 I CB -0.238 37.672 38.000 -0.149 0.000 1.057 85 I HN 0.467 nan 8.210 nan 0.000 0.413 86 W N 0.645 121.995 121.300 0.082 0.000 2.381 86 W HA -0.189 4.475 4.660 0.006 0.000 0.301 86 W C 2.699 179.061 176.519 -0.263 0.000 1.205 86 W CA 1.565 58.773 57.345 -0.229 0.000 1.285 86 W CB -1.297 28.059 29.460 -0.172 0.000 1.133 86 W HN 0.331 nan 8.180 nan 0.000 0.521 87 H N -1.282 118.043 119.070 0.426 0.000 2.319 87 H HA -0.246 4.308 4.556 -0.004 0.000 0.299 87 H C 2.301 177.864 175.328 0.392 0.000 1.092 87 H CA 2.724 59.124 56.048 0.587 0.000 1.302 87 H CB -0.525 29.618 29.762 0.635 0.000 1.373 87 H HN 0.123 nan 8.280 nan 0.000 0.497 88 H N -0.653 118.593 119.070 0.293 0.000 2.352 88 H HA -0.110 4.448 4.556 0.004 0.000 0.299 88 H C 2.059 177.342 175.328 -0.075 0.000 1.097 88 H CA 2.377 58.491 56.048 0.110 0.000 1.311 88 H CB -0.396 29.375 29.762 0.014 0.000 1.377 88 H HN 0.372 nan 8.280 nan 0.000 0.504 89 T N 0.159 114.642 114.554 -0.119 0.000 2.684 89 T HA -0.181 4.167 4.350 -0.003 0.000 0.267 89 T C 1.757 176.232 174.700 -0.375 0.000 1.036 89 T CA 1.787 63.735 62.100 -0.253 0.000 1.148 89 T CB -0.563 68.189 68.868 -0.194 0.000 0.863 89 T HN 0.273 nan 8.240 nan 0.000 0.436 90 F N -0.182 119.589 119.950 -0.299 0.000 2.039 90 F HA -0.027 4.499 4.527 -0.001 0.000 0.294 90 F C 2.311 177.817 175.800 -0.491 0.000 1.130 90 F CA 1.100 58.806 58.000 -0.490 0.000 1.189 90 F CB -0.543 38.003 39.000 -0.756 0.000 0.983 90 F HN 0.137 nan 8.300 nan 0.000 0.471 91 Y N -0.124 120.128 120.300 -0.080 0.000 2.314 91 Y HA -0.122 4.425 4.550 -0.005 0.000 0.293 91 Y C 1.885 177.700 175.900 -0.141 0.000 1.129 91 Y CA 1.497 59.528 58.100 -0.114 0.000 1.201 91 Y CB -0.556 37.802 38.460 -0.171 0.000 0.999 91 Y HN 0.108 nan 8.280 nan 0.000 0.541 92 N N -1.138 117.470 118.700 -0.152 0.000 2.511 92 N HA -0.071 4.667 4.740 -0.003 0.000 0.190 92 N C 1.556 176.870 175.510 -0.327 0.000 1.037 92 N CA 0.450 53.330 53.050 -0.285 0.000 0.895 92 N CB 0.126 38.278 38.487 -0.558 0.000 1.149 92 N HN 0.083 nan 8.380 nan 0.000 0.437 93 E N 1.172 121.087 120.200 -0.475 0.000 2.046 93 E HA -0.013 4.335 4.350 -0.003 0.000 0.190 93 E C 1.880 178.393 176.600 -0.144 0.000 0.982 93 E CA 0.862 57.072 56.400 -0.316 0.000 0.800 93 E CB -0.035 29.446 29.700 -0.364 0.000 0.756 93 E HN 0.372 nan 8.360 nan 0.000 0.449 94 L N -0.200 120.937 121.223 -0.144 0.000 2.477 94 L HA 0.181 4.519 4.340 -0.003 0.000 0.220 94 L C 0.306 177.213 176.870 0.062 0.000 1.106 94 L CA -0.045 54.762 54.840 -0.055 0.000 0.851 94 L CB 0.010 41.929 42.059 -0.232 0.000 0.994 94 L HN -0.002 nan 8.230 nan 0.000 0.462 95 R N 0.633 121.127 120.500 -0.010 0.000 3.267 95 R HA -0.129 4.209 4.340 -0.003 0.000 0.254 95 R C -0.684 175.649 176.300 0.055 0.000 0.993 95 R CA 0.569 56.688 56.100 0.031 0.000 0.670 95 R CB -2.096 28.232 30.300 0.045 0.000 1.125 95 R HN 0.342 nan 8.270 nan 0.000 0.434 96 V N -3.888 116.018 119.914 -0.013 0.000 3.141 96 V HA 0.947 5.065 4.120 -0.003 0.000 0.312 96 V C -0.165 175.837 176.094 -0.154 0.000 1.157 96 V CA -0.631 61.672 62.300 0.005 0.000 1.041 96 V CB 2.439 34.221 31.823 -0.067 0.000 1.071 96 V HN 0.243 nan 8.190 nan 0.000 0.441 97 A N 2.505 125.298 122.820 -0.045 0.000 2.253 97 A HA 0.775 5.093 4.320 -0.003 0.000 0.316 97 A C -1.326 176.143 177.584 -0.192 0.000 1.327 97 A CA -1.630 50.324 52.037 -0.138 0.000 0.917 97 A CB 0.691 19.698 19.000 0.012 0.000 1.162 97 A HN 0.798 nan 8.150 nan 0.000 0.535 98 P HA -0.210 nan 4.420 nan 0.000 0.221 98 P C 0.942 178.014 177.300 -0.380 0.000 1.145 98 P CA 1.235 63.898 63.100 -0.729 0.000 0.795 98 P CB 0.214 30.925 31.700 -1.649 0.000 0.775 99 E N 0.350 120.415 120.200 -0.224 0.000 2.478 99 E HA -0.144 4.204 4.350 -0.003 0.000 0.198 99 E C 0.781 177.285 176.600 -0.161 0.000 1.046 99 E CA 0.890 57.199 56.400 -0.151 0.000 0.870 99 E CB -0.456 29.201 29.700 -0.071 0.000 0.818 99 E HN 0.279 nan 8.360 nan 0.000 0.527 100 E N 0.715 120.794 120.200 -0.201 0.000 2.501 100 E HA 0.140 4.488 4.350 -0.003 0.000 0.201 100 E C -0.190 176.071 176.600 -0.565 0.000 1.016 100 E CA 0.010 56.203 56.400 -0.345 0.000 0.920 100 E CB 0.289 29.752 29.700 -0.396 0.000 1.023 100 E HN 0.392 nan 8.360 nan 0.000 0.474 101 H N 0.044 119.009 119.070 -0.174 0.000 2.856 101 H HA 0.323 4.878 4.556 -0.003 0.000 0.355 101 H C -2.577 172.616 175.328 -0.225 0.000 1.079 101 H CA -1.963 53.994 56.048 -0.152 0.000 1.240 101 H CB 2.192 31.895 29.762 -0.098 0.000 1.701 101 H HN -0.177 nan 8.280 nan 0.000 0.527 102 P HA 0.058 nan 4.420 nan 0.000 0.271 102 P C -0.483 176.775 177.300 -0.070 0.000 1.216 102 P CA -0.265 62.658 63.100 -0.295 0.000 0.776 102 P CB 0.910 32.312 31.700 -0.496 0.000 0.881 103 V N 4.565 124.423 119.914 -0.093 0.000 2.487 103 V HA 0.356 4.474 4.120 -0.003 0.000 0.298 103 V C -0.068 176.066 176.094 0.066 0.000 1.028 103 V CA -0.681 61.605 62.300 -0.024 0.000 0.860 103 V CB 1.706 33.471 31.823 -0.097 0.000 0.991 103 V HN 0.424 nan 8.190 nan 0.000 0.427 104 L N 6.263 127.542 121.223 0.093 0.000 2.282 104 L HA 0.684 5.021 4.340 -0.003 0.000 0.288 104 L C -1.108 175.791 176.870 0.049 0.000 1.033 104 L CA -0.255 54.678 54.840 0.155 0.000 0.807 104 L CB 1.026 43.140 42.059 0.092 0.000 1.209 104 L HN 0.563 nan 8.230 nan 0.000 0.423 105 L N 3.770 125.032 121.223 0.066 0.000 2.333 105 L HA 0.627 4.965 4.340 -0.003 0.000 0.269 105 L C 0.253 177.173 176.870 0.082 0.000 1.010 105 L CA -0.624 54.245 54.840 0.048 0.000 0.818 105 L CB 2.269 44.335 42.059 0.012 0.000 1.306 105 L HN 0.626 nan 8.230 nan 0.000 0.430 106 T N -1.419 113.192 114.554 0.095 0.000 2.944 106 T HA 0.704 5.052 4.350 -0.003 0.000 0.284 106 T C -0.611 174.150 174.700 0.103 0.000 1.010 106 T CA -0.687 61.463 62.100 0.084 0.000 1.025 106 T CB 1.869 70.779 68.868 0.070 0.000 1.079 106 T HN 0.751 nan 8.240 nan 0.000 0.516 107 E N 0.350 120.596 120.200 0.075 0.000 2.408 107 E HA 0.664 5.012 4.350 -0.003 0.000 0.275 107 E C -0.880 175.742 176.600 0.037 0.000 0.935 107 E CA -1.643 54.806 56.400 0.081 0.000 0.775 107 E CB 1.606 31.359 29.700 0.088 0.000 1.277 107 E HN 0.847 nan 8.360 nan 0.000 0.455 108 A N 1.640 124.480 122.820 0.034 0.000 2.332 108 A HA 0.502 4.820 4.320 -0.003 0.000 0.258 108 A C -2.264 175.248 177.584 -0.120 0.000 1.087 108 A CA -1.292 50.720 52.037 -0.041 0.000 0.802 108 A CB -0.365 18.659 19.000 0.040 0.000 1.042 108 A HN 0.485 nan 8.150 nan 0.000 0.489 109 P HA 0.298 nan 4.420 nan 0.000 0.268 109 P C -0.061 177.161 177.300 -0.130 0.000 1.205 109 P CA 0.175 63.137 63.100 -0.231 0.000 0.771 109 P CB 0.219 31.698 31.700 -0.368 0.000 0.858 110 L N -1.644 119.558 121.223 -0.036 0.000 3.865 110 L HA -0.259 4.079 4.340 -0.003 0.000 0.408 110 L C 0.423 177.322 176.870 0.048 0.000 1.209 110 L CA -0.095 54.754 54.840 0.016 0.000 0.940 110 L CB -2.038 40.031 42.059 0.015 0.000 1.971 110 L HN 0.495 nan 8.230 nan 0.000 0.899 111 N N 2.061 120.795 118.700 0.058 0.000 2.447 111 N HA 0.224 4.962 4.740 -0.003 0.000 0.263 111 N C -2.075 173.506 175.510 0.118 0.000 1.226 111 N CA -1.059 52.049 53.050 0.097 0.000 0.906 111 N CB 0.670 39.223 38.487 0.110 0.000 1.060 111 N HN -0.010 nan 8.380 nan 0.000 0.468 112 P HA 0.021 nan 4.420 nan 0.000 0.263 112 P C 0.605 177.998 177.300 0.155 0.000 1.175 112 P CA 0.240 63.417 63.100 0.129 0.000 0.761 112 P CB 0.322 32.103 31.700 0.136 0.000 0.794 113 K N 3.043 123.525 120.400 0.136 0.000 2.089 113 K HA -0.241 4.077 4.320 -0.003 0.000 0.210 113 K C 2.102 178.839 176.600 0.227 0.000 1.048 113 K CA 2.446 58.855 56.287 0.203 0.000 0.926 113 K CB -1.751 30.772 32.500 0.038 0.000 0.714 113 K HN 0.570 nan 8.250 nan 0.000 0.448 114 A N 1.759 124.669 122.820 0.150 0.000 1.908 114 A HA -0.221 4.097 4.320 -0.003 0.000 0.218 114 A C 2.270 179.918 177.584 0.107 0.000 1.181 114 A CA 2.053 54.160 52.037 0.116 0.000 0.627 114 A CB -0.564 18.495 19.000 0.098 0.000 0.818 114 A HN 0.678 nan 8.150 nan 0.000 0.445 115 N N -0.105 118.718 118.700 0.205 0.000 2.166 115 N HA -0.126 4.612 4.740 -0.003 0.000 0.186 115 N C 1.771 177.418 175.510 0.227 0.000 1.019 115 N CA 1.516 54.767 53.050 0.335 0.000 0.856 115 N CB -0.379 38.388 38.487 0.467 0.000 0.993 115 N HN 0.566 nan 8.380 nan 0.000 0.426 116 R N 0.941 121.547 120.500 0.176 0.000 2.081 116 R HA -0.051 4.287 4.340 -0.003 0.000 0.235 116 R C 1.738 178.046 176.300 0.014 0.000 1.131 116 R CA 1.175 57.337 56.100 0.104 0.000 0.960 116 R CB -0.361 29.984 30.300 0.075 0.000 0.856 116 R HN 0.486 nan 8.270 nan 0.000 0.436 117 E N 1.022 121.218 120.200 -0.006 0.000 2.072 117 E HA -0.202 4.146 4.350 -0.003 0.000 0.191 117 E C 1.949 178.514 176.600 -0.059 0.000 0.985 117 E CA 0.982 57.363 56.400 -0.031 0.000 0.801 117 E CB -0.052 29.658 29.700 0.018 0.000 0.750 117 E HN 0.140 nan 8.360 nan 0.000 0.452 118 K N 1.521 121.805 120.400 -0.193 0.000 2.026 118 K HA -0.142 4.176 4.320 -0.003 0.000 0.208 118 K C 2.188 178.592 176.600 -0.326 0.000 1.048 118 K CA 1.306 57.316 56.287 -0.461 0.000 0.929 118 K CB -0.185 31.625 32.500 -1.149 0.000 0.713 118 K HN 0.087 nan 8.250 nan 0.000 0.439 119 M N -0.036 119.492 119.600 -0.120 0.000 2.117 119 M HA -0.190 4.288 4.480 -0.003 0.000 0.262 119 M C 1.392 177.691 176.300 -0.002 0.000 1.065 119 M CA 2.069 57.482 55.300 0.188 0.000 1.114 119 M CB -0.284 32.527 32.600 0.352 0.000 1.361 119 M HN 0.147 nan 8.290 nan 0.000 0.408 120 T N 0.387 114.938 114.554 -0.004 0.000 2.701 120 T HA -0.232 4.116 4.350 -0.003 0.000 0.263 120 T C 1.683 176.376 174.700 -0.012 0.000 1.040 120 T CA 1.854 63.967 62.100 0.021 0.000 1.147 120 T CB -0.382 68.561 68.868 0.125 0.000 0.865 120 T HN 0.575 nan 8.240 nan 0.000 0.426 121 Q N 0.402 120.221 119.800 0.031 0.000 2.061 121 Q HA -0.125 4.213 4.340 -0.003 0.000 0.204 121 Q C 2.325 178.291 176.000 -0.057 0.000 0.984 121 Q CA 1.561 57.380 55.803 0.028 0.000 0.846 121 Q CB -0.358 28.423 28.738 0.071 0.000 0.902 121 Q HN 0.534 nan 8.270 nan 0.000 0.421 122 I N 0.222 120.782 120.570 -0.017 0.000 2.163 122 I HA -0.332 3.836 4.170 -0.003 0.000 0.243 122 I C 2.483 178.602 176.117 0.003 0.000 1.085 122 I CA 0.957 62.287 61.300 0.050 0.000 1.347 122 I CB -0.296 37.881 38.000 0.294 0.000 1.044 122 I HN 0.369 nan 8.210 nan 0.000 0.408 123 M N -0.217 119.318 119.600 -0.108 0.000 2.082 123 M HA -0.224 4.254 4.480 -0.003 0.000 0.258 123 M C 2.397 178.464 176.300 -0.389 0.000 1.069 123 M CA 2.142 57.291 55.300 -0.252 0.000 1.102 123 M CB -1.166 31.091 32.600 -0.571 0.000 1.336 123 M HN 0.148 nan 8.290 nan 0.000 0.404 124 F N 0.271 120.012 119.950 -0.349 0.000 2.149 124 F HA -0.066 4.460 4.527 -0.003 0.000 0.294 124 F C 2.478 178.116 175.800 -0.271 0.000 1.095 124 F CA 1.054 58.792 58.000 -0.436 0.000 1.276 124 F CB -0.618 37.778 39.000 -1.007 0.000 1.023 124 F HN 0.250 nan 8.300 nan 0.000 0.480 125 E N -0.653 119.505 120.200 -0.069 0.000 2.051 125 E HA -0.097 4.251 4.350 -0.003 0.000 0.189 125 E C 2.088 178.647 176.600 -0.069 0.000 0.979 125 E CA 1.669 58.064 56.400 -0.008 0.000 0.803 125 E CB -0.288 29.435 29.700 0.039 0.000 0.761 125 E HN 0.256 nan 8.360 nan 0.000 0.451 126 T N 0.393 114.856 114.554 -0.152 0.000 2.770 126 T HA -0.028 4.320 4.350 -0.003 0.000 0.258 126 T C 1.400 175.842 174.700 -0.431 0.000 1.039 126 T CA 0.926 62.827 62.100 -0.333 0.000 1.143 126 T CB -0.219 68.332 68.868 -0.528 0.000 0.866 126 T HN 0.070 nan 8.240 nan 0.000 0.428 127 F N 1.009 120.945 119.950 -0.024 0.000 2.776 127 F HA 0.308 4.832 4.527 -0.006 0.000 0.300 127 F C 1.143 176.835 175.800 -0.181 0.000 1.116 127 F CA -0.376 57.560 58.000 -0.107 0.000 1.375 127 F CB -0.307 38.566 39.000 -0.212 0.000 1.109 127 F HN 0.065 nan 8.300 nan 0.000 0.585 128 N N 1.317 120.000 118.700 -0.029 0.000 2.727 128 N HA -0.187 4.551 4.740 -0.003 0.000 0.249 128 N C -0.166 175.287 175.510 -0.096 0.000 1.048 128 N CA 0.803 53.836 53.050 -0.029 0.000 0.714 128 N CB -1.312 37.172 38.487 -0.005 0.000 0.959 128 N HN 0.324 nan 8.380 nan 0.000 0.544 129 T N -2.290 112.124 114.554 -0.234 0.000 2.940 129 T HA 0.237 4.585 4.350 -0.003 0.000 0.309 129 T C -1.076 173.507 174.700 -0.195 0.000 1.056 129 T CA -0.700 61.199 62.100 -0.334 0.000 1.137 129 T CB 1.446 69.983 68.868 -0.552 0.000 0.976 129 T HN 0.062 nan 8.240 nan 0.000 0.547 130 P HA 0.224 nan 4.420 nan 0.000 0.229 130 P C 0.145 177.369 177.300 -0.126 0.000 1.160 130 P CA 0.503 63.540 63.100 -0.105 0.000 0.777 130 P CB 0.133 31.736 31.700 -0.163 0.000 0.814 131 A N -0.921 121.711 122.820 -0.312 0.000 2.597 131 A HA 0.749 5.067 4.320 -0.003 0.000 0.292 131 A C -1.304 176.035 177.584 -0.409 0.000 1.057 131 A CA -0.520 51.243 52.037 -0.456 0.000 0.674 131 A CB 1.434 19.509 19.000 -1.542 0.000 1.278 131 A HN 0.007 nan 8.150 nan 0.000 0.416 132 M N 1.116 120.626 119.600 -0.150 0.000 2.603 132 M HA 0.681 5.159 4.480 -0.003 0.000 0.275 132 M C -2.563 173.876 176.300 0.232 0.000 1.226 132 M CA -0.396 54.860 55.300 -0.074 0.000 0.870 132 M CB 2.180 34.552 32.600 -0.380 0.000 1.716 132 M HN 1.167 nan 8.290 nan 0.000 0.482 133 Y N 1.515 121.889 120.300 0.124 0.000 2.513 133 Y HA 0.665 5.213 4.550 -0.003 0.000 0.340 133 Y C -1.862 174.125 175.900 0.145 0.000 1.055 133 Y CA -0.547 57.677 58.100 0.206 0.000 1.020 133 Y CB 1.934 40.637 38.460 0.406 0.000 1.301 133 Y HN 0.430 nan 8.280 nan 0.000 0.453 134 V N 4.774 124.463 119.914 -0.375 0.000 2.409 134 V HA 0.890 5.008 4.120 -0.003 0.000 0.291 134 V C -0.469 175.472 176.094 -0.255 0.000 1.020 134 V CA -0.432 61.754 62.300 -0.191 0.000 0.848 134 V CB 1.043 32.789 31.823 -0.128 0.000 0.990 134 V HN 0.874 nan 8.190 nan 0.000 0.430 135 A N 5.169 128.008 122.820 0.031 0.000 2.374 135 A HA 0.860 5.177 4.320 -0.003 0.000 0.317 135 A C -0.520 177.098 177.584 0.057 0.000 1.094 135 A CA -0.759 51.348 52.037 0.117 0.000 0.765 135 A CB 0.976 20.148 19.000 0.287 0.000 1.268 135 A HN 0.787 nan 8.150 nan 0.000 0.438 136 I N 2.258 122.848 120.570 0.032 0.000 2.618 136 I HA -0.056 4.112 4.170 -0.003 0.000 0.284 136 I C 1.490 177.586 176.117 -0.035 0.000 1.146 136 I CA 0.146 61.440 61.300 -0.010 0.000 1.425 136 I CB 0.818 38.801 38.000 -0.028 0.000 1.383 136 I HN 0.907 nan 8.210 nan 0.000 0.562 137 Q N 4.765 124.549 119.800 -0.026 0.000 2.045 137 Q HA -0.258 4.080 4.340 -0.003 0.000 0.206 137 Q C 2.307 178.278 176.000 -0.049 0.000 0.991 137 Q CA 2.286 58.079 55.803 -0.017 0.000 0.851 137 Q CB -0.195 28.552 28.738 0.015 0.000 0.911 137 Q HN 0.915 nan 8.270 nan 0.000 0.418 138 A N 0.219 122.998 122.820 -0.068 0.000 1.940 138 A HA -0.171 4.147 4.320 -0.003 0.000 0.219 138 A C 2.337 179.830 177.584 -0.151 0.000 1.176 138 A CA 1.604 53.592 52.037 -0.080 0.000 0.631 138 A CB -0.753 18.201 19.000 -0.078 0.000 0.814 138 A HN 0.242 nan 8.150 nan 0.000 0.446 139 V N 0.096 119.880 119.914 -0.216 0.000 2.427 139 V HA -0.241 3.877 4.120 -0.003 0.000 0.248 139 V C 2.514 178.249 176.094 -0.599 0.000 1.051 139 V CA 1.790 63.828 62.300 -0.437 0.000 1.048 139 V CB -0.771 30.789 31.823 -0.438 0.000 0.666 139 V HN 0.571 nan 8.190 nan 0.000 0.456 140 L N -0.264 120.778 121.223 -0.303 0.000 2.083 140 L HA -0.153 4.185 4.340 -0.003 0.000 0.209 140 L C 2.628 179.446 176.870 -0.086 0.000 1.083 140 L CA 1.594 56.343 54.840 -0.152 0.000 0.752 140 L CB -0.626 41.399 42.059 -0.056 0.000 0.899 140 L HN 0.311 nan 8.230 nan 0.000 0.433 141 S N 0.037 115.688 115.700 -0.081 0.000 2.368 141 S HA -0.164 4.304 4.470 -0.003 0.000 0.224 141 S C 1.844 176.428 174.600 -0.026 0.000 1.029 141 S CA 1.117 59.303 58.200 -0.024 0.000 0.988 141 S CB -0.262 62.931 63.200 -0.012 0.000 0.838 141 S HN 0.234 nan 8.310 nan 0.000 0.462 142 L N 0.891 122.058 121.223 -0.094 0.000 2.017 142 L HA -0.077 4.261 4.340 -0.003 0.000 0.208 142 L C 1.923 178.825 176.870 0.053 0.000 1.073 142 L CA 1.739 56.545 54.840 -0.056 0.000 0.745 142 L CB -0.728 41.252 42.059 -0.132 0.000 0.894 142 L HN 0.402 nan 8.230 nan 0.000 0.432 143 Y N -0.766 119.511 120.300 -0.038 0.000 2.165 143 Y HA -0.319 4.229 4.550 -0.003 0.000 0.286 143 Y C 2.519 178.398 175.900 -0.035 0.000 1.155 143 Y CA 0.456 58.528 58.100 -0.048 0.000 1.164 143 Y CB -0.459 37.962 38.460 -0.064 0.000 0.978 143 Y HN 0.382 nan 8.280 nan 0.000 0.513 144 A N -0.056 122.848 122.820 0.141 0.000 2.024 144 A HA -0.216 4.102 4.320 -0.003 0.000 0.220 144 A C 2.196 179.820 177.584 0.066 0.000 1.164 144 A CA 1.839 53.925 52.037 0.082 0.000 0.643 144 A CB -0.840 18.200 19.000 0.068 0.000 0.806 144 A HN 0.484 nan 8.150 nan 0.000 0.451 145 S N -1.526 114.213 115.700 0.065 0.000 2.603 145 S HA 0.371 4.838 4.470 -0.003 0.000 0.220 145 S C 1.214 175.843 174.600 0.048 0.000 0.967 145 S CA 0.921 59.152 58.200 0.051 0.000 0.920 145 S CB -0.593 62.633 63.200 0.043 0.000 0.773 145 S HN 1.967 nan 8.310 nan 0.000 0.529 146 G N 1.084 109.917 108.800 0.056 0.000 2.256 146 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.272 146 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.272 146 G C -0.157 174.766 174.900 0.038 0.000 1.076 146 G CA -0.098 45.023 45.100 0.036 0.000 0.882 146 G HN 0.663 nan 8.290 nan 0.000 0.497 147 R N -1.439 119.102 120.500 0.069 0.000 2.771 147 R HA 0.694 5.032 4.340 -0.003 0.000 0.274 147 R C 1.143 177.500 176.300 0.096 0.000 0.987 147 R CA -0.259 55.875 56.100 0.057 0.000 0.908 147 R CB 1.355 31.683 30.300 0.045 0.000 1.213 147 R HN 0.313 nan 8.270 nan 0.000 0.468 148 T N -3.380 111.200 114.554 0.044 0.000 2.985 148 T HA 0.155 4.503 4.350 -0.003 0.000 0.254 148 T C 0.421 175.115 174.700 -0.010 0.000 1.021 148 T CA 0.182 62.313 62.100 0.053 0.000 0.957 148 T CB 0.492 69.350 68.868 -0.017 0.000 1.047 148 T HN 0.384 nan 8.240 nan 0.000 0.511 149 T N 0.945 115.488 114.554 -0.018 0.000 2.881 149 T HA 0.730 5.078 4.350 -0.003 0.000 0.290 149 T C -0.238 174.481 174.700 0.032 0.000 1.000 149 T CA -0.213 61.883 62.100 -0.006 0.000 0.978 149 T CB 1.640 70.487 68.868 -0.035 0.000 0.997 149 T HN 0.711 nan 8.240 nan 0.000 0.443 150 G N 1.432 110.256 108.800 0.042 0.000 2.313 150 G HA2 0.465 4.423 3.960 -0.003 0.000 0.296 150 G HA3 0.465 4.423 3.960 -0.003 0.000 0.296 150 G C -2.182 172.724 174.900 0.009 0.000 1.356 150 G CA -0.800 44.319 45.100 0.031 0.000 0.833 150 G HN 0.853 nan 8.290 nan 0.000 0.552 151 I N 0.550 121.118 120.570 -0.002 0.000 2.436 151 I HA 0.678 4.846 4.170 -0.003 0.000 0.289 151 I C -0.656 175.454 176.117 -0.012 0.000 1.010 151 I CA -1.003 60.283 61.300 -0.023 0.000 1.098 151 I CB 1.713 39.684 38.000 -0.049 0.000 1.266 151 I HN 0.357 nan 8.210 nan 0.000 0.434 152 V N 8.186 128.088 119.914 -0.020 0.000 2.439 152 V HA 0.394 4.512 4.120 -0.003 0.000 0.282 152 V C 0.203 176.300 176.094 0.004 0.000 1.039 152 V CA -0.559 61.736 62.300 -0.009 0.000 0.913 152 V CB 1.523 33.331 31.823 -0.024 0.000 0.983 152 V HN 0.665 nan 8.190 nan 0.000 0.460 153 M N 4.514 124.122 119.600 0.014 0.000 2.103 153 M HA 0.397 4.875 4.480 -0.003 0.000 0.350 153 M C -1.013 175.298 176.300 0.019 0.000 1.100 153 M CA -0.384 54.924 55.300 0.014 0.000 1.042 153 M CB 0.492 33.100 32.600 0.014 0.000 1.368 153 M HN 0.657 nan 8.290 nan 0.000 0.404 154 D N 2.421 122.843 120.400 0.037 0.000 2.412 154 D HA 0.276 4.914 4.640 -0.003 0.000 0.224 154 D C -1.115 175.195 176.300 0.016 0.000 1.093 154 D CA 0.422 54.452 54.000 0.049 0.000 0.850 154 D CB 0.938 41.800 40.800 0.104 0.000 1.046 154 D HN 0.436 nan 8.370 nan 0.000 0.507 155 S N 2.188 117.882 115.700 -0.010 0.000 2.640 155 S HA 0.699 5.167 4.470 -0.003 0.000 0.320 155 S C 0.398 174.980 174.600 -0.029 0.000 1.097 155 S CA -0.499 57.674 58.200 -0.045 0.000 1.092 155 S CB 0.895 64.068 63.200 -0.044 0.000 0.988 155 S HN 0.509 nan 8.310 nan 0.000 0.470 156 G N 3.300 112.078 108.800 -0.037 0.000 2.887 156 G HA2 0.177 4.135 3.960 -0.003 0.000 0.210 156 G HA3 0.177 4.135 3.960 -0.003 0.000 0.210 156 G C 0.467 175.350 174.900 -0.029 0.000 1.964 156 G CA 0.255 45.342 45.100 -0.022 0.000 0.738 156 G HN 0.610 nan 8.290 nan 0.000 0.790 157 D N -0.898 119.490 120.400 -0.021 0.000 2.232 157 D HA 0.148 4.786 4.640 -0.003 0.000 0.220 157 D C 2.284 178.567 176.300 -0.029 0.000 0.982 157 D CA 1.581 55.568 54.000 -0.023 0.000 0.892 157 D CB -0.121 40.671 40.800 -0.013 0.000 1.040 157 D HN 0.346 nan 8.370 nan 0.000 0.463 158 G N -0.832 107.963 108.800 -0.008 0.000 2.848 158 G HA2 0.310 4.268 3.960 -0.003 0.000 0.213 158 G HA3 0.310 4.268 3.960 -0.003 0.000 0.213 158 G C -0.059 174.742 174.900 -0.164 0.000 1.101 158 G CA 0.481 45.588 45.100 0.011 0.000 0.778 158 G HN 0.313 nan 8.290 nan 0.000 0.536 159 V N -2.332 117.446 119.914 -0.227 0.000 3.078 159 V HA 0.825 4.942 4.120 -0.003 0.000 0.311 159 V C -0.836 175.026 176.094 -0.387 0.000 1.138 159 V CA -1.069 60.990 62.300 -0.402 0.000 1.007 159 V CB 1.714 33.184 31.823 -0.588 0.000 1.045 159 V HN -0.078 nan 8.190 nan 0.000 0.432 160 S N 1.763 117.226 115.700 -0.395 0.000 2.498 160 S HA 0.637 5.105 4.470 -0.003 0.000 0.317 160 S C -0.820 173.580 174.600 -0.333 0.000 1.090 160 S CA -0.516 57.509 58.200 -0.292 0.000 1.089 160 S CB 0.416 63.496 63.200 -0.200 0.000 0.997 160 S HN 0.843 nan 8.310 nan 0.000 0.470 161 H N 1.851 120.881 119.070 -0.067 0.000 2.499 161 H HA 0.485 5.039 4.556 -0.004 0.000 0.340 161 H C 0.046 175.339 175.328 -0.058 0.000 1.148 161 H CA -0.467 55.545 56.048 -0.061 0.000 1.215 161 H CB 1.606 31.341 29.762 -0.046 0.000 1.529 161 H HN 0.591 nan 8.280 nan 0.000 0.510 162 T N -0.368 114.231 114.554 0.075 0.000 2.791 162 T HA 0.469 4.817 4.350 -0.003 0.000 0.288 162 T C -0.277 174.419 174.700 -0.007 0.000 0.999 162 T CA -0.832 61.274 62.100 0.010 0.000 0.952 162 T CB 0.355 69.208 68.868 -0.024 0.000 0.938 162 T HN 0.209 nan 8.240 nan 0.000 0.444 163 V N 5.469 125.371 119.914 -0.021 0.000 2.325 163 V HA 0.426 4.544 4.120 -0.003 0.000 0.280 163 V C -2.553 173.506 176.094 -0.059 0.000 1.016 163 V CA -2.125 60.145 62.300 -0.051 0.000 0.818 163 V CB 1.282 33.069 31.823 -0.060 0.000 1.019 163 V HN 0.729 nan 8.190 nan 0.000 0.434 164 P HA 0.508 nan 4.420 nan 0.000 0.281 164 P C -0.713 176.570 177.300 -0.030 0.000 1.252 164 P CA -0.063 62.999 63.100 -0.063 0.000 0.778 164 P CB 0.979 32.617 31.700 -0.104 0.000 0.895 165 I N 3.391 123.967 120.570 0.010 0.000 2.545 165 I HA 0.398 4.566 4.170 -0.003 0.000 0.292 165 I C -0.907 175.293 176.117 0.138 0.000 1.040 165 I CA -0.927 60.397 61.300 0.041 0.000 1.068 165 I CB 2.065 40.045 38.000 -0.034 0.000 1.251 165 I HN 0.302 nan 8.210 nan 0.000 0.424 166 Y N 5.052 125.371 120.300 0.032 0.000 2.338 166 Y HA 0.289 4.837 4.550 -0.004 0.000 0.333 166 Y C 0.181 176.137 175.900 0.094 0.000 0.968 166 Y CA -0.456 57.676 58.100 0.052 0.000 1.123 166 Y CB 1.135 39.625 38.460 0.050 0.000 1.165 166 Y HN 0.674 nan 8.280 nan 0.000 0.452 167 E N 4.313 124.252 120.200 -0.435 0.000 2.360 167 E HA -0.289 4.059 4.350 -0.003 0.000 0.238 167 E C 0.957 177.556 176.600 -0.001 0.000 1.186 167 E CA 1.034 57.261 56.400 -0.288 0.000 0.719 167 E CB -1.355 28.108 29.700 -0.395 0.000 1.236 167 E HN 1.238 nan 8.360 nan 0.000 0.386 168 G N -1.161 107.637 108.800 -0.004 0.000 2.195 168 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.246 168 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.246 168 G C -0.283 174.362 174.900 -0.426 0.000 0.984 168 G CA 0.376 45.432 45.100 -0.072 0.000 0.633 168 G HN 0.280 nan 8.290 nan 0.000 0.525 169 Y N 0.812 121.122 120.300 0.016 0.000 2.391 169 Y HA 0.708 5.256 4.550 -0.003 0.000 0.341 169 Y C 0.580 176.485 175.900 0.007 0.000 0.965 169 Y CA -0.510 57.583 58.100 -0.012 0.000 1.067 169 Y CB 1.907 40.322 38.460 -0.076 0.000 1.199 169 Y HN 0.474 nan 8.280 nan 0.000 0.450 170 A N 3.511 126.386 122.820 0.092 0.000 2.425 170 A HA 0.494 4.812 4.320 -0.003 0.000 0.242 170 A C -0.578 177.049 177.584 0.072 0.000 1.077 170 A CA -0.344 51.720 52.037 0.045 0.000 0.781 170 A CB 0.079 19.079 19.000 0.001 0.000 1.020 170 A HN 0.815 nan 8.150 nan 0.000 0.494 171 L N 4.029 125.249 121.223 -0.005 0.000 2.314 171 L HA 0.264 4.601 4.340 -0.003 0.000 0.275 171 L C -1.324 175.432 176.870 -0.189 0.000 1.068 171 L CA -1.607 53.189 54.840 -0.074 0.000 0.894 171 L CB 1.195 43.144 42.059 -0.182 0.000 1.275 171 L HN 0.606 nan 8.230 nan 0.000 0.432 172 P HA -0.262 nan 4.420 nan 0.000 0.216 172 P C 1.301 178.572 177.300 -0.048 0.000 1.154 172 P CA 1.681 64.775 63.100 -0.010 0.000 0.865 172 P CB -0.196 31.551 31.700 0.078 0.000 0.789 173 H N -0.574 118.501 119.070 0.007 0.000 2.521 173 H HA 0.185 4.739 4.556 -0.003 0.000 0.286 173 H C 1.266 176.584 175.328 -0.016 0.000 1.034 173 H CA 1.344 57.389 56.048 -0.004 0.000 1.278 173 H CB -0.582 29.174 29.762 -0.009 0.000 1.386 173 H HN 0.123 nan 8.280 nan 0.000 0.567 174 A N 1.121 123.600 122.820 -0.567 0.000 2.390 174 A HA 0.306 4.624 4.320 -0.003 0.000 0.232 174 A C 0.891 178.358 177.584 -0.194 0.000 1.233 174 A CA -0.523 51.306 52.037 -0.346 0.000 0.907 174 A CB 0.013 18.745 19.000 -0.446 0.000 0.967 174 A HN 0.211 nan 8.150 nan 0.000 0.512 175 I N 1.435 121.913 120.570 -0.153 0.000 2.471 175 I HA 0.207 4.375 4.170 -0.003 0.000 0.286 175 I C -0.160 175.932 176.117 -0.042 0.000 1.079 175 I CA 0.475 61.725 61.300 -0.083 0.000 1.398 175 I CB 0.747 38.707 38.000 -0.066 0.000 1.403 175 I HN 0.205 nan 8.210 nan 0.000 0.530 176 L N 6.541 127.751 121.223 -0.022 0.000 2.230 176 L HA 0.735 5.073 4.340 -0.003 0.000 0.255 176 L C -0.667 176.217 176.870 0.023 0.000 1.039 176 L CA -1.094 53.741 54.840 -0.010 0.000 0.846 176 L CB 2.242 44.279 42.059 -0.036 0.000 1.419 176 L HN 0.606 nan 8.230 nan 0.000 0.435 177 R N 0.356 120.849 120.500 -0.012 0.000 2.629 177 R HA 0.562 4.900 4.340 -0.003 0.000 0.266 177 R C -2.106 174.122 176.300 -0.119 0.000 1.051 177 R CA -0.689 55.376 56.100 -0.059 0.000 0.895 177 R CB 1.206 31.488 30.300 -0.031 0.000 1.246 177 R HN 0.479 nan 8.270 nan 0.000 0.459 178 L N 2.738 123.857 121.223 -0.174 0.000 2.280 178 L HA 0.414 4.752 4.340 -0.003 0.000 0.287 178 L C -0.649 176.082 176.870 -0.232 0.000 1.023 178 L CA -0.541 54.191 54.840 -0.179 0.000 0.819 178 L CB 1.669 43.620 42.059 -0.180 0.000 1.212 178 L HN 0.882 nan 8.230 nan 0.000 0.420 179 D N 7.067 127.337 120.400 -0.217 0.000 2.671 179 D HA 0.198 4.836 4.640 -0.003 0.000 0.228 179 D C -0.477 175.695 176.300 -0.213 0.000 1.102 179 D CA 0.434 54.269 54.000 -0.276 0.000 1.044 179 D CB 0.408 41.073 40.800 -0.225 0.000 1.113 179 D HN 0.337 nan 8.370 nan 0.000 0.480 180 L N 0.397 121.491 121.223 -0.214 0.000 2.611 180 L HA 0.555 4.893 4.340 -0.003 0.000 0.260 180 L C -1.810 174.965 176.870 -0.158 0.000 0.924 180 L CA -0.283 54.459 54.840 -0.164 0.000 0.901 180 L CB 1.582 43.542 42.059 -0.165 0.000 1.369 180 L HN 0.182 nan 8.230 nan 0.000 0.415 181 A N 2.837 125.590 122.820 -0.111 0.000 3.201 181 A HA 0.686 5.004 4.320 -0.003 0.000 0.303 181 A C 0.798 178.367 177.584 -0.025 0.000 1.173 181 A CA 0.166 52.156 52.037 -0.079 0.000 0.621 181 A CB 0.012 18.954 19.000 -0.096 0.000 1.468 181 A HN 0.921 nan 8.150 nan 0.000 0.632 182 G N 0.274 109.071 108.800 -0.005 0.000 2.513 182 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.219 182 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.219 182 G C 1.501 176.407 174.900 0.011 0.000 1.160 182 G CA 1.850 46.961 45.100 0.019 0.000 0.767 182 G HN 1.068 nan 8.290 nan 0.000 0.571 183 R N 0.348 120.838 120.500 -0.017 0.000 2.096 183 R HA -0.046 4.292 4.340 -0.003 0.000 0.235 183 R C 1.782 178.078 176.300 -0.006 0.000 1.127 183 R CA 1.886 57.970 56.100 -0.027 0.000 0.968 183 R CB -0.695 29.567 30.300 -0.064 0.000 0.861 183 R HN 0.279 nan 8.270 nan 0.000 0.440 184 D N 1.176 121.572 120.400 -0.007 0.000 2.178 184 D HA -0.095 4.543 4.640 -0.003 0.000 0.202 184 D C 2.122 178.451 176.300 0.048 0.000 0.974 184 D CA 1.207 55.208 54.000 0.001 0.000 0.841 184 D CB 0.036 40.813 40.800 -0.039 0.000 0.953 184 D HN 0.334 nan 8.370 nan 0.000 0.478 185 L N 0.731 121.992 121.223 0.063 0.000 2.156 185 L HA -0.081 4.257 4.340 -0.003 0.000 0.208 185 L C 2.556 179.510 176.870 0.139 0.000 1.095 185 L CA 0.860 55.780 54.840 0.132 0.000 0.770 185 L CB -0.556 41.605 42.059 0.170 0.000 0.914 185 L HN -0.030 nan 8.230 nan 0.000 0.439 186 T N -0.881 113.721 114.554 0.079 0.000 2.777 186 T HA -0.148 4.200 4.350 -0.003 0.000 0.266 186 T C 1.434 176.157 174.700 0.039 0.000 1.040 186 T CA 1.258 63.379 62.100 0.034 0.000 1.141 186 T CB -0.166 68.701 68.868 -0.000 0.000 0.868 186 T HN 0.269 nan 8.240 nan 0.000 0.444 187 D N 0.262 120.696 120.400 0.058 0.000 2.092 187 D HA -0.106 4.532 4.640 -0.003 0.000 0.193 187 D C 1.754 178.128 176.300 0.122 0.000 0.994 187 D CA 1.108 55.151 54.000 0.070 0.000 0.828 187 D CB -0.488 40.350 40.800 0.063 0.000 0.963 187 D HN 0.329 nan 8.370 nan 0.000 0.450 188 Y N 0.692 120.993 120.300 0.002 0.000 2.165 188 Y HA -0.218 4.329 4.550 -0.006 0.000 0.286 188 Y C 2.311 178.214 175.900 0.004 0.000 1.155 188 Y CA 1.274 59.378 58.100 0.007 0.000 1.164 188 Y CB -0.500 37.968 38.460 0.014 0.000 0.978 188 Y HN -0.108 nan 8.280 nan 0.000 0.513 189 M N -0.368 119.216 119.600 -0.028 0.000 2.117 189 M HA -0.234 4.243 4.480 -0.003 0.000 0.262 189 M C 2.154 178.397 176.300 -0.094 0.000 1.065 189 M CA 1.809 57.033 55.300 -0.127 0.000 1.114 189 M CB -0.555 31.995 32.600 -0.083 0.000 1.361 189 M HN 0.340 nan 8.290 nan 0.000 0.408 190 M N -0.458 119.125 119.600 -0.029 0.000 2.073 190 M HA -0.304 4.174 4.480 -0.003 0.000 0.258 190 M C 2.283 178.622 176.300 0.066 0.000 1.070 190 M CA 2.222 57.554 55.300 0.054 0.000 1.103 190 M CB -0.639 32.003 32.600 0.071 0.000 1.321 190 M HN 0.304 nan 8.290 nan 0.000 0.405 191 K N 1.267 121.676 120.400 0.014 0.000 2.009 191 K HA -0.203 4.115 4.320 -0.003 0.000 0.210 191 K C 1.744 178.302 176.600 -0.071 0.000 1.049 191 K CA 2.055 58.337 56.287 -0.007 0.000 0.929 191 K CB -0.478 32.035 32.500 0.020 0.000 0.714 191 K HN 0.551 nan 8.250 nan 0.000 0.440 192 I N -1.159 119.285 120.570 -0.210 0.000 2.614 192 I HA -0.165 4.002 4.170 -0.003 0.000 0.258 192 I C 1.884 177.949 176.117 -0.087 0.000 1.189 192 I CA 0.996 62.159 61.300 -0.229 0.000 1.462 192 I CB -0.308 37.429 38.000 -0.438 0.000 1.092 192 I HN 0.084 nan 8.210 nan 0.000 0.442 193 L N 1.691 122.916 121.223 0.003 0.000 2.291 193 L HA -0.112 4.226 4.340 -0.003 0.000 0.214 193 L C 2.927 179.907 176.870 0.184 0.000 1.120 193 L CA 1.666 56.612 54.840 0.177 0.000 0.799 193 L CB -0.697 41.550 42.059 0.314 0.000 0.925 193 L HN 0.531 nan 8.230 nan 0.000 0.446 194 T N -3.065 111.542 114.554 0.088 0.000 2.737 194 T HA -0.192 4.156 4.350 -0.003 0.000 0.265 194 T C 1.510 176.183 174.700 -0.045 0.000 1.038 194 T CA 1.071 63.184 62.100 0.023 0.000 1.144 194 T CB -0.360 68.513 68.868 0.009 0.000 0.866 194 T HN 0.367 nan 8.240 nan 0.000 0.434 195 E N 0.785 120.955 120.200 -0.049 0.000 2.333 195 E HA -0.135 4.213 4.350 -0.003 0.000 0.200 195 E C 2.332 178.871 176.600 -0.101 0.000 1.010 195 E CA 0.741 57.098 56.400 -0.072 0.000 0.841 195 E CB -0.198 29.459 29.700 -0.072 0.000 0.757 195 E HN 0.491 nan 8.360 nan 0.000 0.508 196 R N -1.053 119.376 120.500 -0.119 0.000 2.246 196 R HA 0.006 4.344 4.340 -0.003 0.000 0.199 196 R C 1.247 177.303 176.300 -0.406 0.000 0.984 196 R CA 0.759 56.732 56.100 -0.212 0.000 1.015 196 R CB 0.470 30.686 30.300 -0.140 0.000 0.930 196 R HN 0.292 nan 8.270 nan 0.000 0.475 197 G N -0.981 107.618 108.800 -0.336 0.000 2.428 197 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.199 197 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.199 197 G C -0.217 174.500 174.900 -0.305 0.000 1.005 197 G CA -0.409 44.485 45.100 -0.344 0.000 0.671 197 G HN 0.256 nan 8.290 nan 0.000 0.485 198 Y N 1.774 122.032 120.300 -0.070 0.000 2.610 198 Y HA 0.460 5.007 4.550 -0.005 0.000 0.332 198 Y C 1.020 176.731 175.900 -0.315 0.000 1.201 198 Y CA 0.717 58.698 58.100 -0.198 0.000 1.465 198 Y CB 1.166 39.623 38.460 -0.006 0.000 1.283 198 Y HN 0.128 nan 8.280 nan 0.000 0.563 199 S N 4.454 119.906 115.700 -0.413 0.000 2.596 199 S HA 0.622 5.090 4.470 -0.003 0.000 0.318 199 S C -1.385 172.846 174.600 -0.616 0.000 1.097 199 S CA -0.652 57.339 58.200 -0.348 0.000 1.080 199 S CB -0.168 62.917 63.200 -0.191 0.000 0.991 199 S HN 0.478 nan 8.310 nan 0.000 0.471 200 F N 2.910 122.886 119.950 0.045 0.000 2.553 200 F HA 0.360 4.882 4.527 -0.008 0.000 0.335 200 F C 1.229 177.040 175.800 0.018 0.000 1.148 200 F CA -0.708 57.308 58.000 0.027 0.000 0.963 200 F CB 2.182 41.191 39.000 0.014 0.000 1.217 200 F HN 0.647 nan 8.300 nan 0.000 0.441 201 T N -3.368 111.271 114.554 0.142 0.000 3.010 201 T HA 0.101 4.449 4.350 -0.003 0.000 0.253 201 T C 0.842 175.587 174.700 0.076 0.000 0.939 201 T CA 0.504 62.659 62.100 0.091 0.000 0.910 201 T CB -0.015 68.882 68.868 0.047 0.000 1.226 201 T HN 0.481 nan 8.240 nan 0.000 0.508 202 T N 0.421 115.022 114.554 0.078 0.000 2.732 202 T HA 0.343 4.691 4.350 -0.003 0.000 0.287 202 T C 1.377 176.116 174.700 0.066 0.000 0.993 202 T CA 0.342 62.478 62.100 0.061 0.000 0.966 202 T CB 0.620 69.519 68.868 0.053 0.000 1.047 202 T HN 0.037 nan 8.240 nan 0.000 0.527 203 T N 1.132 115.716 114.554 0.051 0.000 2.674 203 T HA -0.002 4.346 4.350 -0.003 0.000 0.265 203 T C 2.418 177.149 174.700 0.050 0.000 1.039 203 T CA 1.471 63.600 62.100 0.047 0.000 1.150 203 T CB -1.010 67.881 68.868 0.038 0.000 0.864 203 T HN 0.796 nan 8.240 nan 0.000 0.427 204 A N 1.376 124.227 122.820 0.052 0.000 2.024 204 A HA -0.149 4.169 4.320 -0.003 0.000 0.220 204 A C 2.166 179.798 177.584 0.081 0.000 1.164 204 A CA 1.607 53.677 52.037 0.056 0.000 0.643 204 A CB -0.507 18.525 19.000 0.053 0.000 0.806 204 A HN 0.589 nan 8.150 nan 0.000 0.451 205 E N -1.000 119.270 120.200 0.116 0.000 2.107 205 E HA -0.130 4.218 4.350 -0.003 0.000 0.191 205 E C 2.272 178.943 176.600 0.118 0.000 0.982 205 E CA 0.720 57.245 56.400 0.208 0.000 0.809 205 E CB -0.128 29.744 29.700 0.285 0.000 0.756 205 E HN 0.585 nan 8.360 nan 0.000 0.459 206 R N 1.200 121.745 120.500 0.074 0.000 2.115 206 R HA -0.143 4.194 4.340 -0.003 0.000 0.230 206 R C 1.738 178.016 176.300 -0.038 0.000 1.111 206 R CA 1.152 57.259 56.100 0.011 0.000 0.976 206 R CB 0.110 30.426 30.300 0.027 0.000 0.870 206 R HN 0.162 nan 8.270 nan 0.000 0.445 207 E N 0.085 120.279 120.200 -0.010 0.000 2.150 207 E HA -0.160 4.188 4.350 -0.003 0.000 0.193 207 E C 1.901 178.469 176.600 -0.054 0.000 0.985 207 E CA 1.065 57.454 56.400 -0.018 0.000 0.814 207 E CB 0.031 29.739 29.700 0.013 0.000 0.752 207 E HN 0.400 nan 8.360 nan 0.000 0.466 208 I N 0.284 120.812 120.570 -0.071 0.000 2.233 208 I HA -0.229 3.939 4.170 -0.003 0.000 0.243 208 I C 2.234 178.137 176.117 -0.356 0.000 1.093 208 I CA 0.666 61.890 61.300 -0.128 0.000 1.380 208 I CB -0.073 37.889 38.000 -0.063 0.000 1.067 208 I HN -0.000 nan 8.210 nan 0.000 0.413 209 V N 0.771 120.418 119.914 -0.445 0.000 2.332 209 V HA -0.293 3.825 4.120 -0.003 0.000 0.248 209 V C 2.621 178.543 176.094 -0.287 0.000 1.055 209 V CA 1.765 63.772 62.300 -0.489 0.000 1.038 209 V CB -0.811 30.777 31.823 -0.392 0.000 0.651 209 V HN 0.398 nan 8.190 nan 0.000 0.450 210 R N -0.036 120.356 120.500 -0.181 0.000 2.083 210 R HA -0.244 4.094 4.340 -0.003 0.000 0.237 210 R C 2.169 178.389 176.300 -0.133 0.000 1.137 210 R CA 2.369 58.398 56.100 -0.118 0.000 0.951 210 R CB -0.527 29.730 30.300 -0.072 0.000 0.851 210 R HN 0.621 nan 8.270 nan 0.000 0.434 211 D N 0.003 120.319 120.400 -0.141 0.000 2.144 211 D HA -0.134 4.504 4.640 -0.003 0.000 0.199 211 D C 1.928 178.102 176.300 -0.210 0.000 0.984 211 D CA 1.182 55.114 54.000 -0.113 0.000 0.834 211 D CB -0.018 40.768 40.800 -0.023 0.000 0.955 211 D HN 0.266 nan 8.370 nan 0.000 0.465 212 I N 0.089 120.411 120.570 -0.414 0.000 2.226 212 I HA -0.220 3.948 4.170 -0.003 0.000 0.245 212 I C 2.482 178.464 176.117 -0.226 0.000 1.100 212 I CA 0.955 61.943 61.300 -0.520 0.000 1.374 212 I CB -0.290 37.296 38.000 -0.691 0.000 1.057 212 I HN 0.058 nan 8.210 nan 0.000 0.413 213 K N 1.394 121.701 120.400 -0.154 0.000 2.026 213 K HA -0.212 4.106 4.320 -0.003 0.000 0.208 213 K C 1.857 178.444 176.600 -0.021 0.000 1.048 213 K CA 1.720 58.001 56.287 -0.011 0.000 0.929 213 K CB -0.045 32.468 32.500 0.023 0.000 0.713 213 K HN 0.347 nan 8.250 nan 0.000 0.439 214 E N -0.116 120.022 120.200 -0.103 0.000 2.268 214 E HA -0.112 4.236 4.350 -0.003 0.000 0.195 214 E C 1.682 178.240 176.600 -0.070 0.000 0.995 214 E CA 0.710 57.026 56.400 -0.140 0.000 0.836 214 E CB 0.260 29.882 29.700 -0.129 0.000 0.763 214 E HN 0.232 nan 8.360 nan 0.000 0.491 215 K N -0.349 120.034 120.400 -0.029 0.000 2.350 215 K HA 0.095 4.413 4.320 -0.003 0.000 0.196 215 K C 1.314 177.954 176.600 0.068 0.000 1.084 215 K CA 0.310 56.611 56.287 0.024 0.000 0.967 215 K CB 0.594 33.129 32.500 0.058 0.000 0.950 215 K HN 0.051 nan 8.250 nan 0.000 0.512 216 L N 0.198 121.462 121.223 0.068 0.000 2.781 216 L HA 0.317 4.655 4.340 -0.003 0.000 0.245 216 L C 0.721 177.729 176.870 0.229 0.000 1.118 216 L CA -0.027 54.892 54.840 0.133 0.000 0.918 216 L CB -0.175 41.935 42.059 0.084 0.000 1.246 216 L HN -0.111 nan 8.230 nan 0.000 0.526 217 A N -0.084 122.870 122.820 0.223 0.000 2.366 217 A HA 0.514 4.832 4.320 -0.003 0.000 0.249 217 A C -0.751 177.118 177.584 0.475 0.000 1.084 217 A CA 0.104 52.319 52.037 0.298 0.000 0.794 217 A CB 0.000 19.240 19.000 0.400 0.000 1.034 217 A HN 0.342 nan 8.150 nan 0.000 0.491 218 Y N -2.434 118.047 120.300 0.302 0.000 2.641 218 Y HA 0.559 5.107 4.550 -0.003 0.000 0.333 218 Y C -1.262 174.748 175.900 0.184 0.000 1.174 218 Y CA -1.421 56.837 58.100 0.264 0.000 1.057 218 Y CB 0.538 39.112 38.460 0.191 0.000 1.322 218 Y HN 0.411 nan 8.280 nan 0.000 0.457 219 V N 2.962 123.042 119.914 0.277 0.000 2.407 219 V HA 0.746 4.864 4.120 -0.003 0.000 0.278 219 V C 0.408 176.619 176.094 0.195 0.000 1.037 219 V CA -0.145 62.224 62.300 0.116 0.000 0.900 219 V CB 0.784 32.678 31.823 0.119 0.000 0.983 219 V HN 1.035 nan 8.190 nan 0.000 0.459 220 A N 4.190 127.068 122.820 0.096 0.000 2.327 220 A HA 0.529 4.847 4.320 -0.003 0.000 0.283 220 A C 0.783 178.339 177.584 -0.046 0.000 1.127 220 A CA -0.392 51.685 52.037 0.067 0.000 0.810 220 A CB 0.611 19.530 19.000 -0.135 0.000 1.066 220 A HN 0.817 nan 8.150 nan 0.000 0.492 221 L N 0.598 121.789 121.223 -0.053 0.000 2.093 221 L HA 0.032 4.370 4.340 -0.003 0.000 0.208 221 L C 0.303 177.104 176.870 -0.115 0.000 1.085 221 L CA 2.060 56.840 54.840 -0.101 0.000 0.755 221 L CB -0.124 41.892 42.059 -0.072 0.000 0.904 221 L HN 0.751 nan 8.230 nan 0.000 0.435 222 D N -1.822 118.527 120.400 -0.086 0.000 2.421 222 D HA 0.039 4.677 4.640 -0.003 0.000 0.254 222 D C 0.672 176.951 176.300 -0.034 0.000 1.238 222 D CA -0.469 53.494 54.000 -0.062 0.000 0.919 222 D CB 0.563 41.322 40.800 -0.068 0.000 1.152 222 D HN 0.038 nan 8.370 nan 0.000 0.552 223 F N 3.715 123.593 119.950 -0.120 0.000 2.075 223 F HA -0.113 4.412 4.527 -0.003 0.000 0.297 223 F C 2.218 178.028 175.800 0.016 0.000 1.113 223 F CA 2.613 60.586 58.000 -0.045 0.000 1.218 223 F CB -0.331 38.694 39.000 0.041 0.000 0.984 223 F HN 0.486 nan 8.300 nan 0.000 0.472 224 E N 0.121 120.313 120.200 -0.014 0.000 2.085 224 E HA -0.251 4.097 4.350 -0.003 0.000 0.194 224 E C 2.049 178.566 176.600 -0.139 0.000 0.994 224 E CA 2.175 58.520 56.400 -0.091 0.000 0.801 224 E CB -1.626 28.087 29.700 0.022 0.000 0.743 224 E HN 0.636 nan 8.360 nan 0.000 0.453 225 Q N -0.098 119.634 119.800 -0.113 0.000 2.224 225 Q HA -0.005 4.333 4.340 -0.003 0.000 0.203 225 Q C 2.053 177.955 176.000 -0.163 0.000 0.970 225 Q CA 1.871 57.608 55.803 -0.110 0.000 0.865 225 Q CB -0.356 28.331 28.738 -0.086 0.000 0.922 225 Q HN 0.699 nan 8.270 nan 0.000 0.445 226 E N -0.518 119.518 120.200 -0.273 0.000 2.107 226 E HA -0.046 4.301 4.350 -0.003 0.000 0.191 226 E C 1.987 178.415 176.600 -0.286 0.000 0.982 226 E CA 1.217 57.352 56.400 -0.442 0.000 0.809 226 E CB -0.014 29.150 29.700 -0.893 0.000 0.756 226 E HN 0.550 nan 8.360 nan 0.000 0.459 227 M N -0.083 119.373 119.600 -0.239 0.000 2.132 227 M HA -0.025 4.453 4.480 -0.003 0.000 0.263 227 M C 2.318 178.601 176.300 -0.029 0.000 1.065 227 M CA 1.473 56.742 55.300 -0.052 0.000 1.122 227 M CB -1.091 31.350 32.600 -0.265 0.000 1.365 227 M HN 0.242 nan 8.290 nan 0.000 0.411 228 A N 0.006 122.783 122.820 -0.072 0.000 1.908 228 A HA -0.166 4.152 4.320 -0.003 0.000 0.218 228 A C 2.302 179.875 177.584 -0.020 0.000 1.181 228 A CA 2.403 54.415 52.037 -0.041 0.000 0.627 228 A CB -1.184 17.788 19.000 -0.047 0.000 0.818 228 A HN 0.492 nan 8.150 nan 0.000 0.445 229 T N 0.032 114.569 114.554 -0.028 0.000 2.788 229 T HA 0.028 4.376 4.350 -0.003 0.000 0.268 229 T C 2.159 176.882 174.700 0.038 0.000 1.044 229 T CA 1.488 63.583 62.100 -0.008 0.000 1.139 229 T CB -0.347 68.501 68.868 -0.034 0.000 0.867 229 T HN 0.600 nan 8.240 nan 0.000 0.454 230 A N 1.095 123.968 122.820 0.089 0.000 1.968 230 A HA 0.346 4.664 4.320 -0.003 0.000 0.217 230 A C 2.570 180.198 177.584 0.072 0.000 1.169 230 A CA 1.469 53.587 52.037 0.136 0.000 0.638 230 A CB -0.835 18.324 19.000 0.265 0.000 0.812 230 A HN 0.481 nan 8.150 nan 0.000 0.446 231 A N -0.361 122.485 122.820 0.045 0.000 1.897 231 A HA 0.015 4.333 4.320 -0.003 0.000 0.215 231 A C 2.071 179.664 177.584 0.015 0.000 1.181 231 A CA 1.757 53.806 52.037 0.019 0.000 0.620 231 A CB -0.508 18.495 19.000 0.004 0.000 0.821 231 A HN 0.457 nan 8.150 nan 0.000 0.443 232 S N -0.900 114.807 115.700 0.013 0.000 2.634 232 S HA 0.382 4.850 4.470 -0.003 0.000 0.221 232 S C 0.266 174.874 174.600 0.013 0.000 0.952 232 S CA 0.458 58.663 58.200 0.008 0.000 0.930 232 S CB -0.181 63.020 63.200 0.001 0.000 0.780 232 S HN 0.559 nan 8.310 nan 0.000 0.498 233 S N 0.742 116.455 115.700 0.023 0.000 2.595 233 S HA 0.379 4.847 4.470 -0.003 0.000 0.270 233 S C -0.198 174.426 174.600 0.040 0.000 1.145 233 S CA -0.211 58.005 58.200 0.026 0.000 0.825 233 S CB 1.054 64.267 63.200 0.022 0.000 1.107 233 S HN 0.148 nan 8.310 nan 0.000 0.461 234 S N 1.636 117.360 115.700 0.040 0.000 2.561 234 S HA 0.469 4.937 4.470 -0.003 0.000 0.245 234 S C 1.263 175.897 174.600 0.057 0.000 1.001 234 S CA 0.358 58.589 58.200 0.051 0.000 1.002 234 S CB 0.135 63.361 63.200 0.043 0.000 0.805 234 S HN 1.085 nan 8.310 nan 0.000 0.458 235 A N 1.708 124.561 122.820 0.055 0.000 1.968 235 A HA 0.291 4.609 4.320 -0.003 0.000 0.217 235 A C 1.832 179.460 177.584 0.073 0.000 1.169 235 A CA 0.817 52.885 52.037 0.050 0.000 0.638 235 A CB -0.543 18.477 19.000 0.033 0.000 0.812 235 A HN 0.632 nan 8.150 nan 0.000 0.446 236 L N 0.021 121.312 121.223 0.115 0.000 2.612 236 L HA 0.113 4.451 4.340 -0.003 0.000 0.230 236 L C 0.075 177.062 176.870 0.195 0.000 1.140 236 L CA -0.144 54.807 54.840 0.184 0.000 0.896 236 L CB -0.314 41.924 42.059 0.299 0.000 1.065 236 L HN 0.359 nan 8.230 nan 0.000 0.447 237 E N 0.908 121.189 120.200 0.136 0.000 2.301 237 E HA 0.324 4.672 4.350 -0.003 0.000 0.275 237 E C -0.269 176.399 176.600 0.113 0.000 1.030 237 E CA -0.307 56.167 56.400 0.123 0.000 0.852 237 E CB 1.161 30.920 29.700 0.098 0.000 1.060 237 E HN -0.054 nan 8.360 nan 0.000 0.401 238 K N 0.962 121.433 120.400 0.119 0.000 2.435 238 K HA 0.452 4.770 4.320 -0.003 0.000 0.251 238 K C -0.920 175.747 176.600 0.111 0.000 0.954 238 K CA -0.791 55.563 56.287 0.111 0.000 0.820 238 K CB 2.277 34.854 32.500 0.128 0.000 1.292 238 K HN 0.291 nan 8.250 nan 0.000 0.436 239 S N 1.025 116.787 115.700 0.102 0.000 2.451 239 S HA 0.426 4.894 4.470 -0.003 0.000 0.301 239 S C -1.341 173.337 174.600 0.131 0.000 1.116 239 S CA -0.542 57.718 58.200 0.100 0.000 1.093 239 S CB 0.435 63.671 63.200 0.061 0.000 1.017 239 S HN 0.459 nan 8.310 nan 0.000 0.482 240 Y N 2.260 122.552 120.300 -0.013 0.000 2.364 240 Y HA 0.397 4.944 4.550 -0.004 0.000 0.340 240 Y C -0.138 175.744 175.900 -0.030 0.000 0.975 240 Y CA -0.560 57.521 58.100 -0.031 0.000 1.089 240 Y CB 0.988 39.409 38.460 -0.064 0.000 1.192 240 Y HN 0.558 nan 8.280 nan 0.000 0.454 241 E N 7.006 126.779 120.200 -0.712 0.000 2.081 241 E HA 0.289 4.637 4.350 -0.003 0.000 0.276 241 E C -0.976 175.255 176.600 -0.615 0.000 0.950 241 E CA -0.463 55.649 56.400 -0.480 0.000 0.776 241 E CB 0.726 30.245 29.700 -0.302 0.000 1.094 241 E HN 0.735 nan 8.360 nan 0.000 0.402 242 L N 5.651 126.721 121.223 -0.255 0.000 2.473 242 L HA 0.128 4.466 4.340 -0.003 0.000 0.268 242 L C -1.175 175.652 176.870 -0.072 0.000 1.215 242 L CA -1.362 53.438 54.840 -0.065 0.000 0.823 242 L CB 0.154 42.263 42.059 0.084 0.000 1.099 242 L HN 0.510 nan 8.230 nan 0.000 0.483 243 P HA -0.073 nan 4.420 nan 0.000 0.226 243 P C 0.343 177.641 177.300 -0.004 0.000 1.153 243 P CA 1.303 64.396 63.100 -0.012 0.000 0.777 243 P CB -0.262 31.449 31.700 0.018 0.000 0.794 244 D N -0.422 119.985 120.400 0.011 0.000 3.168 244 D HA 0.408 5.046 4.640 -0.003 0.000 0.255 244 D C 1.524 177.825 176.300 0.002 0.000 1.314 244 D CA 0.082 54.089 54.000 0.012 0.000 0.900 244 D CB -1.074 39.742 40.800 0.026 0.000 1.072 244 D HN 0.149 nan 8.370 nan 0.000 0.487 245 G N 0.262 109.054 108.800 -0.014 0.000 3.111 245 G HA2 -0.417 3.541 3.960 -0.003 0.000 0.230 245 G HA3 -0.417 3.541 3.960 -0.003 0.000 0.230 245 G C 0.910 175.798 174.900 -0.019 0.000 1.225 245 G CA 0.749 45.838 45.100 -0.020 0.000 0.907 245 G HN 0.865 nan 8.290 nan 0.000 0.542 246 Q N 0.519 120.319 119.800 -0.000 0.000 2.310 246 Q HA 0.315 4.653 4.340 -0.003 0.000 0.315 246 Q C -0.359 175.638 176.000 -0.004 0.000 1.081 246 Q CA 0.311 56.123 55.803 0.014 0.000 0.981 246 Q CB 0.492 29.253 28.738 0.039 0.000 1.184 246 Q HN 0.312 nan 8.270 nan 0.000 0.389 247 V N 6.701 126.620 119.914 0.009 0.000 2.357 247 V HA 0.350 4.467 4.120 -0.003 0.000 0.284 247 V C 0.155 176.275 176.094 0.043 0.000 1.018 247 V CA -0.438 61.862 62.300 -0.001 0.000 0.841 247 V CB 1.038 32.860 31.823 -0.001 0.000 0.991 247 V HN 0.630 nan 8.190 nan 0.000 0.437 248 I N 2.031 122.619 120.570 0.031 0.000 3.062 248 I HA 0.747 4.915 4.170 -0.003 0.000 0.316 248 I C -0.075 176.088 176.117 0.077 0.000 1.041 248 I CA -0.412 60.887 61.300 -0.001 0.000 1.069 248 I CB 2.130 39.876 38.000 -0.425 0.000 1.300 248 I HN 0.373 nan 8.210 nan 0.000 0.518 249 T N 4.203 118.855 114.554 0.164 0.000 2.840 249 T HA 0.563 4.911 4.350 -0.003 0.000 0.287 249 T C -0.288 174.522 174.700 0.184 0.000 0.991 249 T CA -0.393 61.809 62.100 0.170 0.000 0.964 249 T CB 1.024 69.996 68.868 0.173 0.000 0.954 249 T HN 0.320 nan 8.240 nan 0.000 0.438 250 I N 2.541 123.183 120.570 0.121 0.000 2.392 250 I HA 0.590 4.758 4.170 -0.003 0.000 0.295 250 I C 0.915 177.086 176.117 0.090 0.000 0.985 250 I CA -0.528 60.827 61.300 0.092 0.000 1.221 250 I CB 1.137 39.162 38.000 0.041 0.000 1.366 250 I HN 0.736 nan 8.210 nan 0.000 0.467 251 G N 4.550 113.382 108.800 0.054 0.000 3.434 251 G HA2 0.059 4.017 3.960 -0.003 0.000 0.197 251 G HA3 0.059 4.017 3.960 -0.003 0.000 0.197 251 G C 0.647 175.530 174.900 -0.028 0.000 1.559 251 G CA -0.149 44.980 45.100 0.047 0.000 0.852 251 G HN 0.735 nan 8.290 nan 0.000 0.682 252 N N 0.413 119.021 118.700 -0.154 0.000 2.571 252 N HA -0.012 4.726 4.740 -0.003 0.000 0.189 252 N C 1.190 176.208 175.510 -0.819 0.000 1.154 252 N CA 0.739 53.408 53.050 -0.636 0.000 0.907 252 N CB 0.117 38.303 38.487 -0.501 0.000 0.977 252 N HN 0.346 nan 8.380 nan 0.000 0.449 253 E N 1.083 121.056 120.200 -0.377 0.000 2.274 253 E HA -0.026 4.321 4.350 -0.003 0.000 0.194 253 E C 1.751 178.191 176.600 -0.268 0.000 0.996 253 E CA 0.553 56.777 56.400 -0.293 0.000 0.840 253 E CB 0.089 29.690 29.700 -0.165 0.000 0.772 253 E HN 0.416 nan 8.360 nan 0.000 0.491 254 R N -0.117 120.243 120.500 -0.232 0.000 2.105 254 R HA -0.145 4.193 4.340 -0.003 0.000 0.239 254 R C 1.764 177.915 176.300 -0.247 0.000 1.135 254 R CA 1.794 57.824 56.100 -0.118 0.000 0.967 254 R CB -0.339 30.013 30.300 0.087 0.000 0.861 254 R HN 0.380 nan 8.270 nan 0.000 0.442 255 F N -1.928 117.806 119.950 -0.361 0.000 2.717 255 F HA 0.373 4.899 4.527 -0.002 0.000 0.297 255 F C 1.877 177.675 175.800 -0.002 0.000 1.113 255 F CA -0.538 57.233 58.000 -0.382 0.000 1.319 255 F CB -0.090 38.574 39.000 -0.561 0.000 1.097 255 F HN -0.317 nan 8.300 nan 0.000 0.595 256 R N 0.337 120.734 120.500 -0.172 0.000 2.115 256 R HA -0.097 4.241 4.340 -0.003 0.000 0.226 256 R C 2.338 178.775 176.300 0.228 0.000 1.100 256 R CA 1.273 57.480 56.100 0.179 0.000 0.980 256 R CB -0.871 29.445 30.300 0.027 0.000 0.875 256 R HN 0.574 nan 8.270 nan 0.000 0.445 257 C N 1.714 121.047 119.300 0.055 0.000 2.418 257 C HA -0.024 4.434 4.460 -0.003 0.000 0.280 257 C C -0.519 174.495 174.990 0.040 0.000 1.223 257 C CA 0.763 59.867 59.018 0.144 0.000 1.736 257 C CB -1.052 26.704 27.740 0.028 0.000 2.056 257 C HN 0.278 nan 8.230 nan 0.000 0.459 258 P HA -0.057 nan 4.420 nan 0.000 0.230 258 P C 1.100 178.231 177.300 -0.281 0.000 1.158 258 P CA 1.553 64.309 63.100 -0.573 0.000 0.769 258 P CB -0.352 30.538 31.700 -1.349 0.000 0.807 259 E N 1.288 121.383 120.200 -0.174 0.000 2.267 259 E HA -0.145 4.202 4.350 -0.003 0.000 0.197 259 E C 1.971 178.276 176.600 -0.492 0.000 0.998 259 E CA 1.224 57.443 56.400 -0.302 0.000 0.830 259 E CB -1.106 28.237 29.700 -0.596 0.000 0.751 259 E HN 0.141 nan 8.360 nan 0.000 0.491 260 A N 0.148 122.737 122.820 -0.384 0.000 2.019 260 A HA -0.131 4.187 4.320 -0.003 0.000 0.219 260 A C 2.144 179.497 177.584 -0.385 0.000 1.164 260 A CA 1.190 52.960 52.037 -0.446 0.000 0.644 260 A CB -0.583 18.209 19.000 -0.345 0.000 0.805 260 A HN 0.365 nan 8.150 nan 0.000 0.449 261 L N -2.205 118.792 121.223 -0.377 0.000 2.083 261 L HA -0.146 4.192 4.340 -0.003 0.000 0.209 261 L C 2.162 178.684 176.870 -0.579 0.000 1.083 261 L CA 1.256 55.800 54.840 -0.493 0.000 0.752 261 L CB -0.374 41.297 42.059 -0.647 0.000 0.899 261 L HN 0.455 nan 8.230 nan 0.000 0.433 262 F N -1.263 118.542 119.950 -0.242 0.000 2.530 262 F HA 0.069 4.594 4.527 -0.002 0.000 0.292 262 F C 1.199 176.875 175.800 -0.206 0.000 1.109 262 F CA 0.229 58.136 58.000 -0.155 0.000 1.450 262 F CB 0.148 38.967 39.000 -0.301 0.000 1.114 262 F HN -0.025 nan 8.300 nan 0.000 0.560 263 Q N 0.686 120.292 119.800 -0.322 0.000 2.965 263 Q HA 0.199 4.536 4.340 -0.003 0.000 0.288 263 Q C -2.102 173.650 176.000 -0.413 0.000 0.974 263 Q CA -1.548 53.987 55.803 -0.446 0.000 0.849 263 Q CB 1.001 29.185 28.738 -0.924 0.000 1.280 263 Q HN 0.051 nan 8.270 nan 0.000 0.441 264 P HA -0.202 nan 4.420 nan 0.000 0.226 264 P C 1.322 178.565 177.300 -0.095 0.000 1.146 264 P CA 1.262 64.255 63.100 -0.178 0.000 0.773 264 P CB 0.192 31.806 31.700 -0.144 0.000 0.772 265 S N -1.950 113.731 115.700 -0.032 0.000 2.447 265 S HA -0.125 4.343 4.470 -0.003 0.000 0.233 265 S C 1.850 176.540 174.600 0.149 0.000 1.006 265 S CA 0.607 58.842 58.200 0.059 0.000 0.957 265 S CB -1.775 61.485 63.200 0.100 0.000 0.773 265 S HN 0.157 nan 8.310 nan 0.000 0.507 266 F N 1.426 121.274 119.950 -0.170 0.000 2.250 266 F HA 0.069 4.593 4.527 -0.005 0.000 0.301 266 F C 1.364 176.961 175.800 -0.339 0.000 1.077 266 F CA 0.546 58.406 58.000 -0.234 0.000 1.348 266 F CB -0.092 38.677 39.000 -0.385 0.000 1.040 266 F HN 0.224 nan 8.300 nan 0.000 0.509 267 L N -0.432 120.713 121.223 -0.130 0.000 3.017 267 L HA 0.366 4.704 4.340 -0.003 0.000 0.255 267 L C 1.220 178.054 176.870 -0.061 0.000 1.247 267 L CA 0.034 54.778 54.840 -0.159 0.000 1.038 267 L CB -0.167 41.766 42.059 -0.209 0.000 1.380 267 L HN 0.175 nan 8.230 nan 0.000 0.548 268 G N 0.976 109.763 108.800 -0.021 0.000 2.283 268 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.280 268 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.280 268 G C 0.108 174.996 174.900 -0.019 0.000 1.029 268 G CA 0.415 45.510 45.100 -0.007 0.000 0.840 268 G HN 0.377 nan 8.290 nan 0.000 0.505 269 M N -0.820 118.760 119.600 -0.034 0.000 2.363 269 M HA 0.346 4.824 4.480 -0.003 0.000 0.343 269 M C 1.233 177.513 176.300 -0.033 0.000 1.165 269 M CA -0.488 54.787 55.300 -0.042 0.000 1.046 269 M CB 1.375 33.933 32.600 -0.069 0.000 1.648 269 M HN 0.171 nan 8.290 nan 0.000 0.452 270 E N 0.512 120.694 120.200 -0.029 0.000 2.435 270 E HA 0.041 4.389 4.350 -0.003 0.000 0.195 270 E C -0.047 176.533 176.600 -0.034 0.000 1.029 270 E CA 0.048 56.434 56.400 -0.023 0.000 0.865 270 E CB 0.449 30.139 29.700 -0.016 0.000 0.833 270 E HN 0.613 nan 8.360 nan 0.000 0.510 271 S N 0.879 116.549 115.700 -0.049 0.000 2.576 271 S HA 0.239 4.707 4.470 -0.003 0.000 0.272 271 S C 0.116 174.672 174.600 -0.074 0.000 1.352 271 S CA -0.418 57.744 58.200 -0.064 0.000 1.021 271 S CB 1.089 64.240 63.200 -0.082 0.000 0.887 271 S HN 0.262 nan 8.310 nan 0.000 0.542 272 A N 1.483 124.253 122.820 -0.084 0.000 2.316 272 A HA 0.644 4.962 4.320 -0.003 0.000 0.284 272 A C 0.889 178.387 177.584 -0.142 0.000 1.115 272 A CA -0.243 51.730 52.037 -0.107 0.000 0.812 272 A CB -0.153 18.778 19.000 -0.115 0.000 1.064 272 A HN 0.908 nan 8.150 nan 0.000 0.489 273 G N 0.056 108.774 108.800 -0.137 0.000 2.750 273 G HA2 0.305 4.263 3.960 -0.003 0.000 0.250 273 G HA3 0.305 4.263 3.960 -0.003 0.000 0.250 273 G C 1.025 175.816 174.900 -0.181 0.000 1.230 273 G CA 0.150 45.186 45.100 -0.106 0.000 0.883 273 G HN 1.219 nan 8.290 nan 0.000 0.573 274 I N -1.711 118.749 120.570 -0.183 0.000 2.361 274 I HA -0.192 3.976 4.170 -0.003 0.000 0.251 274 I C 2.328 178.427 176.117 -0.029 0.000 1.133 274 I CA 1.873 63.074 61.300 -0.165 0.000 1.413 274 I CB -0.591 37.240 38.000 -0.281 0.000 1.073 274 I HN 0.652 nan 8.210 nan 0.000 0.424 275 H N 1.243 120.319 119.070 0.010 0.000 2.357 275 H HA -0.039 4.514 4.556 -0.004 0.000 0.301 275 H C 1.612 177.007 175.328 0.112 0.000 1.082 275 H CA 1.707 57.830 56.048 0.126 0.000 1.342 275 H CB -0.852 29.047 29.762 0.228 0.000 1.389 275 H HN 0.531 nan 8.280 nan 0.000 0.511 276 E N 0.421 120.253 120.200 -0.614 0.000 2.152 276 E HA -0.069 4.279 4.350 -0.003 0.000 0.192 276 E C 1.987 178.546 176.600 -0.068 0.000 0.983 276 E CA 1.333 57.558 56.400 -0.291 0.000 0.818 276 E CB 0.203 29.672 29.700 -0.384 0.000 0.758 276 E HN 0.545 nan 8.360 nan 0.000 0.467 277 T N 0.282 114.769 114.554 -0.111 0.000 2.746 277 T HA -0.124 4.224 4.350 -0.003 0.000 0.267 277 T C 1.969 176.648 174.700 -0.035 0.000 1.039 277 T CA 1.594 63.653 62.100 -0.067 0.000 1.142 277 T CB -0.394 68.422 68.868 -0.088 0.000 0.866 277 T HN 0.153 nan 8.240 nan 0.000 0.444 278 T N 1.155 115.705 114.554 -0.007 0.000 2.708 278 T HA -0.115 4.233 4.350 -0.003 0.000 0.266 278 T C 1.639 176.341 174.700 0.003 0.000 1.037 278 T CA 1.341 63.444 62.100 0.005 0.000 1.146 278 T CB -0.584 68.317 68.868 0.055 0.000 0.865 278 T HN 0.467 nan 8.240 nan 0.000 0.435 279 Y N 2.438 122.712 120.300 -0.044 0.000 2.128 279 Y HA -0.204 4.343 4.550 -0.004 0.000 0.284 279 Y C 2.073 177.936 175.900 -0.061 0.000 1.154 279 Y CA 1.520 59.600 58.100 -0.033 0.000 1.149 279 Y CB -0.813 37.666 38.460 0.030 0.000 0.976 279 Y HN 0.277 nan 8.280 nan 0.000 0.505 280 N N -0.856 117.797 118.700 -0.079 0.000 2.149 280 N HA -0.198 4.540 4.740 -0.003 0.000 0.188 280 N C 1.955 177.355 175.510 -0.183 0.000 1.019 280 N CA 1.254 54.213 53.050 -0.151 0.000 0.857 280 N CB -0.258 38.207 38.487 -0.035 0.000 0.997 280 N HN 0.230 nan 8.380 nan 0.000 0.426 281 S N 0.746 116.358 115.700 -0.148 0.000 2.368 281 S HA -0.004 4.464 4.470 -0.003 0.000 0.224 281 S C 1.944 176.424 174.600 -0.201 0.000 1.029 281 S CA 0.662 58.773 58.200 -0.148 0.000 0.988 281 S CB -0.116 63.014 63.200 -0.116 0.000 0.838 281 S HN 0.237 nan 8.310 nan 0.000 0.462 282 I N 1.290 121.699 120.570 -0.268 0.000 2.163 282 I HA -0.199 3.969 4.170 -0.003 0.000 0.243 282 I C 2.034 177.956 176.117 -0.325 0.000 1.085 282 I CA 0.998 62.091 61.300 -0.345 0.000 1.347 282 I CB -0.288 37.376 38.000 -0.560 0.000 1.044 282 I HN 0.298 nan 8.210 nan 0.000 0.408 283 M N 0.238 119.597 119.600 -0.402 0.000 2.549 283 M HA -0.135 4.343 4.480 -0.003 0.000 0.260 283 M C 1.803 178.007 176.300 -0.161 0.000 1.076 283 M CA 1.426 56.538 55.300 -0.313 0.000 1.090 283 M CB -1.025 31.320 32.600 -0.426 0.000 1.418 283 M HN 0.175 nan 8.290 nan 0.000 0.486 284 K N -1.120 119.202 120.400 -0.130 0.000 2.426 284 K HA 0.081 4.399 4.320 -0.003 0.000 0.193 284 K C 0.406 177.034 176.600 0.047 0.000 1.028 284 K CA -0.075 56.193 56.287 -0.032 0.000 1.047 284 K CB 0.336 32.818 32.500 -0.029 0.000 0.821 284 K HN 0.271 nan 8.250 nan 0.000 0.513 285 C N 1.498 120.785 119.300 -0.021 0.000 2.362 285 C HA 0.162 4.620 4.460 -0.003 0.000 0.363 285 C C 0.415 175.397 174.990 -0.014 0.000 1.220 285 C CA -1.459 57.575 59.018 0.028 0.000 2.379 285 C CB 0.774 28.477 27.740 -0.061 0.000 2.351 285 C HN 0.419 nan 8.230 nan 0.000 0.582 286 D N 0.800 121.181 120.400 -0.031 0.000 2.531 286 D HA -0.066 4.572 4.640 -0.003 0.000 0.239 286 D C 1.025 177.285 176.300 -0.066 0.000 1.144 286 D CA 0.300 54.259 54.000 -0.068 0.000 0.869 286 D CB 0.806 41.537 40.800 -0.115 0.000 1.160 286 D HN 0.381 nan 8.370 nan 0.000 0.484 287 V N 3.900 123.790 119.914 -0.041 0.000 2.453 287 V HA -0.275 3.843 4.120 -0.003 0.000 0.252 287 V C 1.322 177.410 176.094 -0.010 0.000 1.068 287 V CA 2.306 64.597 62.300 -0.015 0.000 1.070 287 V CB -0.344 31.479 31.823 -0.001 0.000 0.664 287 V HN 0.571 nan 8.190 nan 0.000 0.461 288 D N 0.076 120.455 120.400 -0.035 0.000 2.218 288 D HA -0.095 4.543 4.640 -0.003 0.000 0.204 288 D C 1.728 178.012 176.300 -0.027 0.000 0.976 288 D CA 1.947 55.930 54.000 -0.027 0.000 0.853 288 D CB -0.111 40.660 40.800 -0.047 0.000 0.939 288 D HN 0.794 nan 8.370 nan 0.000 0.481 289 I N -2.982 117.541 120.570 -0.079 0.000 4.057 289 I HA 0.210 4.378 4.170 -0.003 0.000 0.334 289 I C 1.738 177.865 176.117 0.015 0.000 1.308 289 I CA -0.210 61.057 61.300 -0.054 0.000 1.125 289 I CB 0.252 38.078 38.000 -0.289 0.000 1.034 289 I HN -0.304 nan 8.210 nan 0.000 0.401 290 R N 1.981 122.484 120.500 0.004 0.000 2.139 290 R HA -0.182 4.156 4.340 -0.003 0.000 0.243 290 R C 2.202 178.593 176.300 0.152 0.000 1.145 290 R CA 1.834 57.939 56.100 0.008 0.000 0.976 290 R CB -0.421 29.897 30.300 0.030 0.000 0.866 290 R HN 0.459 nan 8.270 nan 0.000 0.449 291 K N 0.888 121.403 120.400 0.191 0.000 2.063 291 K HA -0.183 4.135 4.320 -0.003 0.000 0.208 291 K C 1.128 177.846 176.600 0.195 0.000 1.048 291 K CA 1.885 58.309 56.287 0.227 0.000 0.928 291 K CB 0.047 32.630 32.500 0.139 0.000 0.713 291 K HN 0.057 nan 8.250 nan 0.000 0.442 292 D N 0.746 121.236 120.400 0.150 0.000 2.219 292 D HA -0.105 4.533 4.640 -0.003 0.000 0.205 292 D C 1.953 178.322 176.300 0.115 0.000 0.970 292 D CA 0.792 54.874 54.000 0.137 0.000 0.851 292 D CB 0.046 40.948 40.800 0.170 0.000 0.943 292 D HN 0.270 nan 8.370 nan 0.000 0.488 293 L N -0.553 120.717 121.223 0.078 0.000 2.023 293 L HA -0.143 4.195 4.340 -0.003 0.000 0.205 293 L C 2.338 179.230 176.870 0.037 0.000 1.073 293 L CA 0.802 55.645 54.840 0.006 0.000 0.745 293 L CB -0.571 41.422 42.059 -0.111 0.000 0.900 293 L HN -0.006 nan 8.230 nan 0.000 0.435 294 Y N 0.692 121.025 120.300 0.054 0.000 2.207 294 Y HA -0.180 4.368 4.550 -0.003 0.000 0.287 294 Y C 2.473 178.407 175.900 0.056 0.000 1.156 294 Y CA 1.447 59.584 58.100 0.061 0.000 1.182 294 Y CB -0.889 37.610 38.460 0.065 0.000 0.979 294 Y HN 0.130 nan 8.280 nan 0.000 0.521 295 G N -1.151 107.781 108.800 0.220 0.000 2.920 295 G HA2 -0.068 3.890 3.960 -0.003 0.000 0.208 295 G HA3 -0.068 3.890 3.960 -0.003 0.000 0.208 295 G C 0.429 175.390 174.900 0.102 0.000 1.159 295 G CA 0.049 45.231 45.100 0.138 0.000 0.784 295 G HN 0.259 nan 8.290 nan 0.000 0.535 296 N N 0.653 119.411 118.700 0.097 0.000 2.673 296 N HA 0.140 4.878 4.740 -0.003 0.000 0.265 296 N C -1.113 174.432 175.510 0.058 0.000 1.709 296 N CA -0.132 52.959 53.050 0.069 0.000 0.792 296 N CB 2.052 40.574 38.487 0.058 0.000 1.286 296 N HN -0.132 nan 8.380 nan 0.000 0.506 297 V N 1.731 121.687 119.914 0.069 0.000 2.339 297 V HA 0.244 4.362 4.120 -0.003 0.000 0.261 297 V C 0.493 176.619 176.094 0.053 0.000 1.058 297 V CA -0.467 61.870 62.300 0.061 0.000 0.897 297 V CB 1.183 33.059 31.823 0.087 0.000 1.052 297 V HN 0.045 nan 8.190 nan 0.000 0.480 298 V N 7.189 127.125 119.914 0.038 0.000 2.407 298 V HA 0.407 4.525 4.120 -0.003 0.000 0.278 298 V C 0.108 176.221 176.094 0.032 0.000 1.037 298 V CA -0.418 61.902 62.300 0.034 0.000 0.900 298 V CB 1.465 33.301 31.823 0.022 0.000 0.983 298 V HN 0.607 nan 8.190 nan 0.000 0.459 299 L N 5.256 126.502 121.223 0.038 0.000 2.309 299 L HA 0.770 5.108 4.340 -0.003 0.000 0.282 299 L C 0.221 177.107 176.870 0.026 0.000 1.036 299 L CA -0.040 54.822 54.840 0.036 0.000 0.806 299 L CB 1.738 43.828 42.059 0.051 0.000 1.220 299 L HN 0.813 nan 8.230 nan 0.000 0.429 300 S N 0.903 116.615 115.700 0.020 0.000 2.579 300 S HA 0.967 5.435 4.470 -0.003 0.000 0.272 300 S C -0.390 174.214 174.600 0.007 0.000 1.141 300 S CA -0.243 57.965 58.200 0.014 0.000 0.843 300 S CB 2.238 65.451 63.200 0.021 0.000 1.122 300 S HN 1.263 nan 8.310 nan 0.000 0.468 301 G N -0.120 108.675 108.800 -0.009 0.000 2.617 301 G HA2 0.370 4.328 3.960 -0.003 0.000 0.686 301 G HA3 0.370 4.328 3.960 -0.003 0.000 0.686 301 G C 0.616 175.479 174.900 -0.061 0.000 1.214 301 G CA -0.100 44.988 45.100 -0.020 0.000 0.796 301 G HN 1.706 nan 8.290 nan 0.000 0.654 302 G N -0.781 107.971 108.800 -0.081 0.000 2.450 302 G HA2 0.040 3.998 3.960 -0.003 0.000 0.220 302 G HA3 0.040 3.998 3.960 -0.003 0.000 0.220 302 G C 1.666 176.483 174.900 -0.139 0.000 1.130 302 G CA 2.235 47.258 45.100 -0.128 0.000 0.760 302 G HN 1.316 nan 8.290 nan 0.000 0.557 303 T N 0.694 115.205 114.554 -0.072 0.000 3.160 303 T HA 0.011 4.359 4.350 -0.003 0.000 0.257 303 T C 2.319 177.073 174.700 0.090 0.000 1.147 303 T CA 1.458 63.551 62.100 -0.011 0.000 1.064 303 T CB -0.169 68.731 68.868 0.053 0.000 0.949 303 T HN 0.541 nan 8.240 nan 0.000 0.526 304 T N -1.128 113.444 114.554 0.029 0.000 3.122 304 T HA 0.229 4.577 4.350 -0.003 0.000 0.250 304 T C 1.555 176.291 174.700 0.060 0.000 1.067 304 T CA -0.234 61.920 62.100 0.089 0.000 0.966 304 T CB -0.181 68.716 68.868 0.049 0.000 1.002 304 T HN 0.073 nan 8.240 nan 0.000 0.542 305 M N 0.833 120.390 119.600 -0.073 0.000 2.618 305 M HA 0.341 4.819 4.480 -0.003 0.000 0.240 305 M C -0.278 175.969 176.300 -0.087 0.000 1.123 305 M CA -0.368 54.863 55.300 -0.116 0.000 1.060 305 M CB -1.186 31.290 32.600 -0.207 0.000 1.535 305 M HN 0.280 nan 8.290 nan 0.000 0.507 306 F N 2.052 122.029 119.950 0.045 0.000 2.578 306 F HA 0.114 4.638 4.527 -0.005 0.000 0.376 306 F C -1.580 174.282 175.800 0.104 0.000 1.085 306 F CA -1.571 56.479 58.000 0.083 0.000 1.260 306 F CB -0.439 38.625 39.000 0.106 0.000 1.095 306 F HN -0.010 nan 8.300 nan 0.000 0.573 307 P HA 0.140 nan 4.420 nan 0.000 0.269 307 P C 0.698 178.145 177.300 0.245 0.000 1.209 307 P CA 0.795 64.020 63.100 0.209 0.000 0.776 307 P CB 0.754 32.556 31.700 0.170 0.000 0.876 308 G N 2.135 111.031 108.800 0.161 0.000 2.205 308 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.261 308 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.261 308 G C 0.931 175.913 174.900 0.137 0.000 0.980 308 G CA 0.295 45.477 45.100 0.138 0.000 0.632 308 G HN 0.566 nan 8.290 nan 0.000 0.533 309 I N 0.871 121.557 120.570 0.193 0.000 2.315 309 I HA 0.107 4.275 4.170 -0.003 0.000 0.248 309 I C 2.872 179.094 176.117 0.175 0.000 1.117 309 I CA 2.155 63.591 61.300 0.227 0.000 1.404 309 I CB -0.200 37.970 38.000 0.283 0.000 1.071 309 I HN 0.362 nan 8.210 nan 0.000 0.419 310 A N 0.203 123.099 122.820 0.127 0.000 1.898 310 A HA -0.229 4.089 4.320 -0.003 0.000 0.216 310 A C 1.933 179.560 177.584 0.071 0.000 1.181 310 A CA 1.988 54.085 52.037 0.099 0.000 0.620 310 A CB -0.704 18.343 19.000 0.078 0.000 0.819 310 A HN 0.428 nan 8.150 nan 0.000 0.442 311 D N -0.751 119.678 120.400 0.048 0.000 2.144 311 D HA -0.147 4.491 4.640 -0.003 0.000 0.199 311 D C 2.096 178.385 176.300 -0.019 0.000 0.984 311 D CA 1.475 55.483 54.000 0.014 0.000 0.834 311 D CB -0.221 40.580 40.800 0.002 0.000 0.955 311 D HN 0.383 nan 8.370 nan 0.000 0.465 312 R N 0.008 120.482 120.500 -0.043 0.000 2.090 312 R HA 0.021 4.359 4.340 -0.003 0.000 0.228 312 R C 2.035 178.267 176.300 -0.113 0.000 1.110 312 R CA 0.872 56.864 56.100 -0.180 0.000 0.973 312 R CB -0.315 29.756 30.300 -0.381 0.000 0.869 312 R HN 0.032 nan 8.270 nan 0.000 0.440 313 M N 0.421 120.063 119.600 0.070 0.000 2.175 313 M HA -0.076 4.402 4.480 -0.003 0.000 0.264 313 M C 1.830 178.194 176.300 0.106 0.000 1.063 313 M CA 1.597 57.000 55.300 0.171 0.000 1.119 313 M CB -1.154 31.569 32.600 0.205 0.000 1.377 313 M HN 0.244 nan 8.290 nan 0.000 0.415 314 N N 0.715 119.454 118.700 0.066 0.000 2.058 314 N HA -0.199 4.539 4.740 -0.003 0.000 0.191 314 N C 1.685 177.211 175.510 0.027 0.000 1.037 314 N CA 1.723 54.806 53.050 0.054 0.000 0.848 314 N CB -0.079 38.430 38.487 0.036 0.000 1.021 314 N HN 0.287 nan 8.380 nan 0.000 0.422 315 K N 0.236 120.627 120.400 -0.015 0.000 2.032 315 K HA -0.170 4.148 4.320 -0.003 0.000 0.209 315 K C 1.532 178.107 176.600 -0.041 0.000 1.048 315 K CA 1.367 57.628 56.287 -0.043 0.000 0.927 315 K CB -0.037 32.412 32.500 -0.086 0.000 0.712 315 K HN 0.223 nan 8.250 nan 0.000 0.441 316 E N 0.903 121.072 120.200 -0.051 0.000 2.072 316 E HA -0.165 4.183 4.350 -0.003 0.000 0.191 316 E C 2.204 178.857 176.600 0.087 0.000 0.985 316 E CA 0.916 57.305 56.400 -0.018 0.000 0.801 316 E CB -0.200 29.449 29.700 -0.085 0.000 0.750 316 E HN 0.392 nan 8.360 nan 0.000 0.452 317 L N 0.814 122.117 121.223 0.133 0.000 2.056 317 L HA -0.139 4.199 4.340 -0.003 0.000 0.207 317 L C 2.508 179.441 176.870 0.104 0.000 1.078 317 L CA 1.277 56.226 54.840 0.182 0.000 0.749 317 L CB -0.587 41.615 42.059 0.240 0.000 0.901 317 L HN 0.141 nan 8.230 nan 0.000 0.433 318 T N -0.072 114.510 114.554 0.048 0.000 2.759 318 T HA -0.183 4.165 4.350 -0.003 0.000 0.269 318 T C 1.910 176.595 174.700 -0.026 0.000 1.042 318 T CA 1.348 63.445 62.100 -0.005 0.000 1.140 318 T CB -0.159 68.702 68.868 -0.012 0.000 0.864 318 T HN 0.460 nan 8.240 nan 0.000 0.455 319 A N 0.627 123.434 122.820 -0.022 0.000 2.015 319 A HA 0.111 4.429 4.320 -0.003 0.000 0.219 319 A C 2.169 179.710 177.584 -0.072 0.000 1.163 319 A CA 1.017 53.030 52.037 -0.041 0.000 0.646 319 A CB -0.541 18.437 19.000 -0.036 0.000 0.806 319 A HN 0.486 nan 8.150 nan 0.000 0.448 320 L N -1.188 119.977 121.223 -0.096 0.000 2.307 320 L HA 0.198 4.536 4.340 -0.003 0.000 0.211 320 L C 1.427 178.199 176.870 -0.164 0.000 1.099 320 L CA 0.323 55.001 54.840 -0.270 0.000 0.816 320 L CB -0.189 41.546 42.059 -0.540 0.000 0.952 320 L HN 0.368 nan 8.230 nan 0.000 0.455 321 A N -0.290 122.517 122.820 -0.022 0.000 2.282 321 A HA 0.589 4.907 4.320 -0.003 0.000 0.319 321 A C -2.297 175.233 177.584 -0.089 0.000 1.121 321 A CA -1.387 50.630 52.037 -0.033 0.000 0.836 321 A CB -0.104 18.660 19.000 -0.392 0.000 1.146 321 A HN -0.106 nan 8.150 nan 0.000 0.494 322 P HA 0.048 nan 4.420 nan 0.000 0.267 322 P C 0.861 178.109 177.300 -0.088 0.000 1.200 322 P CA 0.389 63.453 63.100 -0.060 0.000 0.772 322 P CB 0.589 32.266 31.700 -0.039 0.000 0.855 323 S N -0.134 115.531 115.700 -0.057 0.000 2.537 323 S HA -0.157 4.311 4.470 -0.003 0.000 0.240 323 S C 1.584 176.151 174.600 -0.054 0.000 0.981 323 S CA 1.418 59.586 58.200 -0.054 0.000 0.948 323 S CB -1.382 61.797 63.200 -0.035 0.000 0.759 323 S HN 0.658 nan 8.310 nan 0.000 0.531 324 T N -1.385 113.135 114.554 -0.056 0.000 3.014 324 T HA 0.202 4.550 4.350 -0.003 0.000 0.263 324 T C 0.641 175.303 174.700 -0.063 0.000 1.078 324 T CA -0.058 62.015 62.100 -0.045 0.000 1.135 324 T CB -0.504 68.346 68.868 -0.031 0.000 0.895 324 T HN 0.277 nan 8.240 nan 0.000 0.480 325 M N 3.131 122.660 119.600 -0.119 0.000 2.268 325 M HA 0.428 4.906 4.480 -0.003 0.000 0.349 325 M C 0.178 176.402 176.300 -0.127 0.000 1.485 325 M CA -0.579 54.613 55.300 -0.180 0.000 1.094 325 M CB -0.095 32.238 32.600 -0.446 0.000 1.843 325 M HN 0.355 nan 8.290 nan 0.000 0.460 326 K N 6.389 126.756 120.400 -0.055 0.000 2.316 326 K HA 0.473 4.791 4.320 -0.003 0.000 0.289 326 K C -0.664 175.947 176.600 0.018 0.000 1.070 326 K CA -0.323 55.957 56.287 -0.012 0.000 0.928 326 K CB -0.287 32.223 32.500 0.016 0.000 1.039 326 K HN 0.719 nan 8.250 nan 0.000 0.480 327 I N 2.352 122.934 120.570 0.020 0.000 2.353 327 I HA 0.433 4.601 4.170 -0.003 0.000 0.293 327 I C -0.019 176.144 176.117 0.076 0.000 0.992 327 I CA -0.889 60.456 61.300 0.076 0.000 1.268 327 I CB 1.371 39.412 38.000 0.069 0.000 1.387 327 I HN 0.767 nan 8.210 nan 0.000 0.478 328 K N 7.099 127.557 120.400 0.098 0.000 2.578 328 K HA 0.510 4.828 4.320 -0.003 0.000 0.250 328 K C -1.479 175.170 176.600 0.083 0.000 0.955 328 K CA -0.395 55.938 56.287 0.077 0.000 0.825 328 K CB 1.112 33.653 32.500 0.068 0.000 1.151 328 K HN 0.338 nan 8.250 nan 0.000 0.432 329 I N 6.130 126.744 120.570 0.073 0.000 2.321 329 I HA 0.333 4.501 4.170 -0.003 0.000 0.291 329 I C -0.286 175.867 176.117 0.060 0.000 0.998 329 I CA -0.833 60.511 61.300 0.074 0.000 1.227 329 I CB 0.913 38.960 38.000 0.079 0.000 1.368 329 I HN 0.621 nan 8.210 nan 0.000 0.466 330 I N 5.746 126.350 120.570 0.057 0.000 2.328 330 I HA 0.454 4.622 4.170 -0.003 0.000 0.287 330 I C 0.412 176.557 176.117 0.046 0.000 1.012 330 I CA 0.027 61.355 61.300 0.048 0.000 1.195 330 I CB 1.544 39.570 38.000 0.044 0.000 1.350 330 I HN 0.678 nan 8.210 nan 0.000 0.464 331 A N 8.380 131.226 122.820 0.044 0.000 3.030 331 A HA 0.617 4.935 4.320 -0.003 0.000 0.335 331 A C -2.522 175.081 177.584 0.033 0.000 1.089 331 A CA -1.281 50.781 52.037 0.042 0.000 0.807 331 A CB -0.288 18.743 19.000 0.052 0.000 1.099 331 A HN 0.395 nan 8.150 nan 0.000 0.474 332 P HA 0.146 nan 4.420 nan 0.000 0.268 332 P C -1.994 175.315 177.300 0.016 0.000 1.205 332 P CA -0.922 62.194 63.100 0.026 0.000 0.771 332 P CB 0.753 32.472 31.700 0.032 0.000 0.858 333 P HA -0.172 nan 4.420 nan 0.000 0.218 333 P C 0.960 178.252 177.300 -0.013 0.000 1.148 333 P CA 1.565 64.666 63.100 0.003 0.000 0.822 333 P CB 0.012 31.718 31.700 0.010 0.000 0.784 334 E N 1.294 121.497 120.200 0.006 0.000 2.403 334 E HA -0.080 4.268 4.350 -0.003 0.000 0.187 334 E C 1.633 178.222 176.600 -0.018 0.000 1.073 334 E CA -0.143 56.260 56.400 0.005 0.000 0.888 334 E CB -0.689 29.052 29.700 0.069 0.000 1.035 334 E HN 0.341 nan 8.360 nan 0.000 0.471 335 R N 1.310 121.791 120.500 -0.031 0.000 2.249 335 R HA -0.104 4.233 4.340 -0.003 0.000 0.230 335 R C 1.806 178.060 176.300 -0.077 0.000 1.121 335 R CA 1.245 57.329 56.100 -0.027 0.000 0.997 335 R CB -0.380 29.913 30.300 -0.012 0.000 0.867 335 R HN 0.030 nan 8.270 nan 0.000 0.465 336 K N -0.033 120.241 120.400 -0.210 0.000 2.148 336 K HA -0.115 4.203 4.320 -0.003 0.000 0.204 336 K C 0.376 176.793 176.600 -0.306 0.000 1.050 336 K CA 1.118 57.196 56.287 -0.349 0.000 0.942 336 K CB 0.126 32.256 32.500 -0.617 0.000 0.724 336 K HN 0.256 nan 8.250 nan 0.000 0.446 337 Y N -0.257 120.073 120.300 0.051 0.000 2.555 337 Y HA 0.268 4.814 4.550 -0.005 0.000 0.259 337 Y C 1.704 177.696 175.900 0.154 0.000 1.179 337 Y CA -0.625 57.538 58.100 0.106 0.000 1.230 337 Y CB 0.132 38.648 38.460 0.093 0.000 1.146 337 Y HN -0.040 nan 8.280 nan 0.000 0.526 338 S N -0.105 115.710 115.700 0.191 0.000 2.380 338 S HA -0.190 4.278 4.470 -0.003 0.000 0.229 338 S C 2.233 176.911 174.600 0.130 0.000 1.043 338 S CA 1.847 60.130 58.200 0.138 0.000 1.038 338 S CB -0.441 62.802 63.200 0.073 0.000 0.872 338 S HN 0.293 nan 8.310 nan 0.000 0.456 339 V N -0.302 119.693 119.914 0.134 0.000 2.295 339 V HA -0.186 3.932 4.120 -0.003 0.000 0.246 339 V C 1.819 177.962 176.094 0.081 0.000 1.049 339 V CA 1.857 64.211 62.300 0.089 0.000 1.024 339 V CB -0.666 31.215 31.823 0.096 0.000 0.648 339 V HN 0.697 nan 8.190 nan 0.000 0.447 340 W N 0.487 121.823 121.300 0.059 0.000 2.355 340 W HA -0.163 4.494 4.660 -0.004 0.000 0.309 340 W C 2.233 178.763 176.519 0.018 0.000 1.206 340 W CA 1.817 59.176 57.345 0.023 0.000 1.284 340 W CB -0.195 29.262 29.460 -0.005 0.000 1.145 340 W HN 0.178 nan 8.180 nan 0.000 0.502 341 I N 0.452 121.168 120.570 0.243 0.000 2.208 341 I HA -0.244 3.924 4.170 -0.003 0.000 0.245 341 I C 2.667 178.722 176.117 -0.104 0.000 1.097 341 I CA 1.623 62.995 61.300 0.120 0.000 1.363 341 I CB -1.308 36.829 38.000 0.229 0.000 1.051 341 I HN 0.171 nan 8.210 nan 0.000 0.413 342 G N 0.453 109.222 108.800 -0.051 0.000 2.440 342 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.218 342 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.218 342 G C 1.717 176.532 174.900 -0.141 0.000 1.154 342 G CA 0.884 45.959 45.100 -0.042 0.000 0.767 342 G HN 0.512 nan 8.290 nan 0.000 0.552 343 G N 0.155 108.788 108.800 -0.277 0.000 2.422 343 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.218 343 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.218 343 G C 2.054 176.645 174.900 -0.514 0.000 1.140 343 G CA 1.473 46.356 45.100 -0.362 0.000 0.775 343 G HN 0.507 nan 8.290 nan 0.000 0.545 344 S N 0.116 115.387 115.700 -0.715 0.000 2.368 344 S HA -0.057 4.411 4.470 -0.003 0.000 0.225 344 S C 2.385 176.784 174.600 -0.335 0.000 1.030 344 S CA 1.070 58.894 58.200 -0.626 0.000 0.999 344 S CB -0.250 62.510 63.200 -0.734 0.000 0.844 344 S HN 0.372 nan 8.310 nan 0.000 0.459 345 I N 0.859 121.278 120.570 -0.251 0.000 2.163 345 I HA -0.118 4.050 4.170 -0.003 0.000 0.240 345 I C 2.364 178.352 176.117 -0.215 0.000 1.081 345 I CA 0.916 62.115 61.300 -0.168 0.000 1.353 345 I CB -0.426 37.513 38.000 -0.103 0.000 1.054 345 I HN 0.320 nan 8.210 nan 0.000 0.407 346 L N 1.437 122.517 121.223 -0.239 0.000 2.013 346 L HA -0.211 4.127 4.340 -0.003 0.000 0.212 346 L C 2.477 179.023 176.870 -0.540 0.000 1.073 346 L CA 2.304 56.973 54.840 -0.284 0.000 0.753 346 L CB -0.814 41.128 42.059 -0.195 0.000 0.890 346 L HN 0.219 nan 8.230 nan 0.000 0.432 347 A N -2.030 120.328 122.820 -0.769 0.000 2.067 347 A HA -0.101 4.217 4.320 -0.003 0.000 0.219 347 A C 2.280 179.519 177.584 -0.575 0.000 1.158 347 A CA 1.615 52.878 52.037 -1.289 0.000 0.661 347 A CB -0.611 17.866 19.000 -0.872 0.000 0.801 347 A HN 0.538 nan 8.150 nan 0.000 0.452 348 S N -0.419 115.102 115.700 -0.299 0.000 2.528 348 S HA 0.230 4.698 4.470 -0.003 0.000 0.219 348 S C 0.619 175.189 174.600 -0.049 0.000 0.985 348 S CA -0.281 57.855 58.200 -0.107 0.000 0.914 348 S CB -0.291 62.862 63.200 -0.078 0.000 0.776 348 S HN 0.488 nan 8.310 nan 0.000 0.526 349 L N 2.402 123.580 121.223 -0.074 0.000 2.485 349 L HA 0.061 4.399 4.340 -0.003 0.000 0.275 349 L C 1.716 178.598 176.870 0.020 0.000 1.207 349 L CA -0.303 54.519 54.840 -0.030 0.000 0.855 349 L CB 0.302 42.330 42.059 -0.052 0.000 1.114 349 L HN 0.261 nan 8.230 nan 0.000 0.485 350 S N -0.871 114.826 115.700 -0.006 0.000 2.469 350 S HA -0.135 4.333 4.470 -0.003 0.000 0.238 350 S C 1.406 175.980 174.600 -0.043 0.000 0.998 350 S CA 1.026 59.218 58.200 -0.013 0.000 0.957 350 S CB -0.528 62.659 63.200 -0.021 0.000 0.764 350 S HN 0.884 nan 8.310 nan 0.000 0.514 351 T N -2.488 112.041 114.554 -0.041 0.000 3.060 351 T HA 0.252 4.600 4.350 -0.003 0.000 0.249 351 T C 1.122 175.759 174.700 -0.104 0.000 1.079 351 T CA -0.235 61.817 62.100 -0.080 0.000 1.013 351 T CB -0.572 68.257 68.868 -0.065 0.000 0.975 351 T HN 0.285 nan 8.240 nan 0.000 0.518 352 F N 3.454 123.268 119.950 -0.227 0.000 2.171 352 F HA -0.076 4.448 4.527 -0.004 0.000 0.300 352 F C 2.549 178.031 175.800 -0.529 0.000 1.090 352 F CA 1.465 59.301 58.000 -0.273 0.000 1.293 352 F CB -0.440 38.472 39.000 -0.148 0.000 1.013 352 F HN 0.312 nan 8.300 nan 0.000 0.486 353 Q N -0.336 118.977 119.800 -0.811 0.000 2.308 353 Q HA -0.231 4.106 4.340 -0.003 0.000 0.209 353 Q C 1.844 176.923 176.000 -1.535 0.000 0.985 353 Q CA 1.715 56.492 55.803 -1.711 0.000 0.881 353 Q CB -0.975 27.227 28.738 -0.894 0.000 0.917 353 Q HN 0.614 nan 8.270 nan 0.000 0.443 354 Q N 1.374 120.679 119.800 -0.826 0.000 2.204 354 Q HA 0.114 4.452 4.340 -0.003 0.000 0.198 354 Q C 1.949 177.684 176.000 -0.442 0.000 0.946 354 Q CA 1.221 56.709 55.803 -0.525 0.000 0.859 354 Q CB -0.591 27.978 28.738 -0.281 0.000 0.946 354 Q HN 0.645 nan 8.270 nan 0.000 0.474 355 M N -0.004 119.322 119.600 -0.456 0.000 2.229 355 M HA 0.099 4.577 4.480 -0.003 0.000 0.264 355 M C 1.100 177.385 176.300 -0.024 0.000 1.063 355 M CA 0.539 55.716 55.300 -0.205 0.000 1.114 355 M CB -0.383 32.075 32.600 -0.236 0.000 1.387 355 M HN 0.711 nan 8.290 nan 0.000 0.420 356 W N 1.707 122.808 121.300 -0.333 0.000 2.112 356 W HA 0.487 5.146 4.660 -0.003 0.000 0.349 356 W C -0.687 175.852 176.519 0.033 0.000 1.289 356 W CA -1.635 55.636 57.345 -0.123 0.000 1.256 356 W CB -0.259 28.980 29.460 -0.368 0.000 1.148 356 W HN -0.081 nan 8.180 nan 0.000 0.590 357 I N 3.884 124.749 120.570 0.492 0.000 2.352 357 I HA 0.148 4.316 4.170 -0.003 0.000 0.290 357 I C 0.817 177.155 176.117 0.368 0.000 1.036 357 I CA -0.598 60.917 61.300 0.359 0.000 1.336 357 I CB 0.395 38.596 38.000 0.335 0.000 1.407 357 I HN 0.586 nan 8.210 nan 0.000 0.497 358 S N 5.839 121.693 115.700 0.257 0.000 2.713 358 S HA 0.377 4.845 4.470 -0.003 0.000 0.283 358 S C 0.904 175.472 174.600 -0.053 0.000 1.161 358 S CA -0.859 57.437 58.200 0.160 0.000 0.999 358 S CB 2.005 65.334 63.200 0.216 0.000 1.039 358 S HN 0.538 nan 8.310 nan 0.000 0.548 359 K N 0.691 121.096 120.400 0.009 0.000 2.063 359 K HA -0.157 4.161 4.320 -0.003 0.000 0.208 359 K C 2.089 178.622 176.600 -0.113 0.000 1.048 359 K CA 1.641 57.866 56.287 -0.103 0.000 0.928 359 K CB -0.453 32.084 32.500 0.063 0.000 0.713 359 K HN 0.832 nan 8.250 nan 0.000 0.442 360 E N 1.145 121.323 120.200 -0.037 0.000 2.049 360 E HA -0.239 4.109 4.350 -0.003 0.000 0.198 360 E C 1.739 178.297 176.600 -0.071 0.000 1.007 360 E CA 1.579 57.959 56.400 -0.033 0.000 0.809 360 E CB 0.102 29.803 29.700 0.003 0.000 0.749 360 E HN 0.345 nan 8.360 nan 0.000 0.450 361 E N -0.691 119.467 120.200 -0.070 0.000 2.072 361 E HA -0.206 4.142 4.350 -0.003 0.000 0.191 361 E C 1.945 178.442 176.600 -0.171 0.000 0.985 361 E CA 1.095 57.444 56.400 -0.086 0.000 0.801 361 E CB -0.268 29.413 29.700 -0.030 0.000 0.750 361 E HN 0.360 nan 8.360 nan 0.000 0.452 362 Y N 2.304 122.354 120.300 -0.416 0.000 2.181 362 Y HA -0.227 4.321 4.550 -0.003 0.000 0.288 362 Y C 1.735 177.453 175.900 -0.303 0.000 1.146 362 Y CA 1.713 59.502 58.100 -0.518 0.000 1.164 362 Y CB -0.048 37.700 38.460 -1.186 0.000 0.982 362 Y HN -0.055 nan 8.280 nan 0.000 0.515 363 D N 0.145 120.400 120.400 -0.241 0.000 2.123 363 D HA -0.214 4.424 4.640 -0.003 0.000 0.196 363 D C 2.053 178.218 176.300 -0.226 0.000 0.992 363 D CA 1.749 55.631 54.000 -0.197 0.000 0.833 363 D CB -0.308 40.447 40.800 -0.075 0.000 0.954 363 D HN 0.613 nan 8.370 nan 0.000 0.455 364 E N 0.031 120.120 120.200 -0.186 0.000 2.072 364 E HA -0.070 4.277 4.350 -0.003 0.000 0.190 364 E C 1.368 177.865 176.600 -0.173 0.000 0.982 364 E CA 0.943 57.254 56.400 -0.147 0.000 0.803 364 E CB 0.292 29.932 29.700 -0.100 0.000 0.755 364 E HN 0.097 nan 8.360 nan 0.000 0.453 365 S N -0.591 114.979 115.700 -0.217 0.000 2.505 365 S HA 0.340 4.808 4.470 -0.003 0.000 0.216 365 S C 0.672 175.107 174.600 -0.275 0.000 1.018 365 S CA 0.144 58.226 58.200 -0.195 0.000 0.911 365 S CB 1.151 64.271 63.200 -0.133 0.000 0.818 365 S HN 0.573 nan 8.310 nan 0.000 0.497 366 G N 2.200 110.691 108.800 -0.516 0.000 2.725 366 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.220 366 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.220 366 G C -2.476 172.158 174.900 -0.444 0.000 1.357 366 G CA -0.410 44.277 45.100 -0.688 0.000 0.866 366 G HN 0.128 nan 8.290 nan 0.000 0.548 367 P HA -0.119 nan 4.420 nan 0.000 0.216 367 P C 2.263 179.555 177.300 -0.014 0.000 1.153 367 P CA 2.888 66.063 63.100 0.126 0.000 0.858 367 P CB -0.254 31.515 31.700 0.116 0.000 0.789 368 S N -0.900 114.780 115.700 -0.033 0.000 2.493 368 S HA -0.171 4.296 4.470 -0.003 0.000 0.243 368 S C 1.883 176.447 174.600 -0.060 0.000 0.991 368 S CA 0.680 58.883 58.200 0.005 0.000 0.957 368 S CB -1.718 61.542 63.200 0.101 0.000 0.756 368 S HN 0.122 nan 8.310 nan 0.000 0.521 369 I N 0.826 121.351 120.570 -0.074 0.000 2.567 369 I HA -0.092 4.076 4.170 -0.003 0.000 0.257 369 I C 2.249 178.313 176.117 -0.090 0.000 1.184 369 I CA 0.735 61.999 61.300 -0.060 0.000 1.451 369 I CB -0.157 37.815 38.000 -0.048 0.000 1.089 369 I HN 0.302 nan 8.210 nan 0.000 0.441 370 V N 1.148 120.955 119.914 -0.177 0.000 2.594 370 V HA -0.299 3.819 4.120 -0.003 0.000 0.253 370 V C 2.229 178.154 176.094 -0.282 0.000 1.069 370 V CA 2.026 64.188 62.300 -0.230 0.000 1.082 370 V CB -0.870 30.794 31.823 -0.266 0.000 0.680 370 V HN 0.534 nan 8.190 nan 0.000 0.469 371 H N -0.170 118.863 119.070 -0.062 0.000 2.524 371 H HA 0.077 4.631 4.556 -0.004 0.000 0.282 371 H C 2.254 177.468 175.328 -0.190 0.000 1.016 371 H CA 1.025 57.009 56.048 -0.107 0.000 1.270 371 H CB 0.089 29.811 29.762 -0.067 0.000 1.394 371 H HN 0.424 nan 8.280 nan 0.000 0.568 372 R N -0.157 120.298 120.500 -0.075 0.000 2.335 372 R HA 0.116 4.454 4.340 -0.003 0.000 0.210 372 R C 1.604 177.823 176.300 -0.135 0.000 0.892 372 R CA 0.107 56.136 56.100 -0.119 0.000 1.048 372 R CB 0.722 30.995 30.300 -0.044 0.000 1.067 372 R HN 0.009 nan 8.270 nan 0.000 0.524 373 K N -0.812 119.526 120.400 -0.103 0.000 2.399 373 K HA 0.255 4.573 4.320 -0.003 0.000 0.196 373 K C -0.177 176.429 176.600 0.010 0.000 1.103 373 K CA 0.327 56.613 56.287 -0.001 0.000 0.986 373 K CB 1.380 33.919 32.500 0.065 0.000 0.952 373 K HN 0.005 nan 8.250 nan 0.000 0.541 374 C N 1.913 121.130 119.300 -0.139 0.000 2.344 374 C HA 0.511 4.968 4.460 -0.003 0.000 0.326 374 C C 0.224 175.150 174.990 -0.107 0.000 1.201 374 C CA -1.267 57.649 59.018 -0.170 0.000 1.410 374 C CB -0.853 26.653 27.740 -0.390 0.000 2.070 374 C HN 0.116 nan 8.230 nan 0.000 0.445 375 F N 0.000 120.024 119.950 0.123 0.000 2.286 375 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 375 F CA 0.000 58.098 58.000 0.163 0.000 1.383 375 F CB 0.000 39.188 39.000 0.312 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574