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 1xcr_1_B DATA FIRST_RESID 3 DATA SEQUENCE CAEFSFHVPS LEELAGVMQK GLKDNFADVQ VSVVDCPDLT KEPFTFPVKG DATA SEQUENCE ICGKTRIAEV GGVPYLLPLV NQKKVYDLNK IAKEIKLPGA FILGAGAGPF DATA SEQUENCE QTLGFNSEFM PVIQTESEHK PPVNGSYFAH VNPADGGCLL EKYSEKCHDF DATA SEQUENCE QCALLANLFA SEGQPGKVIE VKAKRRTGPL NFVTCMRETL EKHYGNKPIG DATA SEQUENCE MGGTFIIQKG KVKSHIMPAE FSSCPLNSDE EVNKWLHFYE MKAPLVCLPV DATA SEQUENCE FVSRDPGFDL RLEHTHFFSR HGEGGHYHYD TTPDIVEYLG YFLPAEFLYR DATA SEQUENCE IDQPKETHSI GRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 175.044 174.990 0.089 0.000 1.270 3 C CA 0.000 59.068 59.018 0.083 0.000 1.963 3 C CB 0.000 27.783 27.740 0.071 0.000 2.134 4 A N 4.326 127.195 122.820 0.082 0.000 2.312 4 A HA 0.809 5.132 4.320 0.005 0.000 0.326 4 A C -0.530 176.974 177.584 -0.133 0.000 1.172 4 A CA -0.252 51.819 52.037 0.056 0.000 0.821 4 A CB 0.883 20.012 19.000 0.214 0.000 1.166 4 A HN 0.874 nan 8.150 nan 0.000 0.493 5 E N 1.457 121.537 120.200 -0.199 0.000 2.171 5 E HA 0.592 4.945 4.350 0.005 0.000 0.271 5 E C -1.535 174.875 176.600 -0.318 0.000 0.916 5 E CA -0.497 55.611 56.400 -0.486 0.000 0.774 5 E CB 1.060 30.484 29.700 -0.459 0.000 1.128 5 E HN 0.583 nan 8.360 nan 0.000 0.403 6 F N 0.821 120.435 119.950 -0.561 0.000 2.577 6 F HA 0.624 5.154 4.527 0.005 0.000 0.318 6 F C -1.012 174.582 175.800 -0.343 0.000 1.065 6 F CA -1.009 56.755 58.000 -0.393 0.000 0.929 6 F CB 1.532 40.296 39.000 -0.394 0.000 1.237 6 F HN 0.102 nan 8.300 nan 0.000 0.468 7 S N 2.764 118.517 115.700 0.088 0.000 2.475 7 S HA 0.518 4.991 4.470 0.005 0.000 0.281 7 S C -0.753 173.834 174.600 -0.022 0.000 1.198 7 S CA -0.352 57.822 58.200 -0.043 0.000 1.063 7 S CB 0.202 63.431 63.200 0.048 0.000 0.972 7 S HN 0.435 nan 8.310 nan 0.000 0.486 8 F N 1.722 121.622 119.950 -0.084 0.000 2.380 8 F HA 0.236 4.766 4.527 0.005 0.000 0.325 8 F C 1.034 176.822 175.800 -0.019 0.000 1.136 8 F CA -0.585 57.423 58.000 0.013 0.000 1.171 8 F CB 0.373 39.307 39.000 -0.108 0.000 1.230 8 F HN 0.556 nan 8.300 nan 0.000 0.554 9 H N 0.979 120.157 119.070 0.180 0.000 2.803 9 H HA 0.441 5.000 4.556 0.005 0.000 0.330 9 H C -1.085 174.204 175.328 -0.066 0.000 1.057 9 H CA -0.227 55.835 56.048 0.022 0.000 1.458 9 H CB 0.535 30.292 29.762 -0.008 0.000 1.470 9 H HN 0.251 nan 8.280 nan 0.000 0.560 10 V N 8.778 128.360 119.914 -0.554 0.000 2.327 10 V HA 0.251 4.374 4.120 0.005 0.000 0.272 10 V C -1.997 173.791 176.094 -0.511 0.000 1.019 10 V CA -1.439 60.602 62.300 -0.432 0.000 0.814 10 V CB 0.501 32.173 31.823 -0.252 0.000 1.040 10 V HN 0.813 nan 8.190 nan 0.000 0.440 11 P HA 0.246 nan 4.420 nan 0.000 0.273 11 P C 0.283 177.510 177.300 -0.122 0.000 1.250 11 P CA -0.150 62.803 63.100 -0.245 0.000 0.793 11 P CB 0.425 32.077 31.700 -0.080 0.000 1.011 12 S N 0.162 115.840 115.700 -0.037 0.000 2.573 12 S HA 0.016 4.489 4.470 0.005 0.000 0.277 12 S C 1.197 175.793 174.600 -0.006 0.000 1.346 12 S CA -0.383 57.808 58.200 -0.015 0.000 1.034 12 S CB -0.075 63.132 63.200 0.012 0.000 0.879 12 S HN 0.216 nan 8.310 nan 0.000 0.528 13 L N 1.948 123.170 121.223 -0.003 0.000 2.079 13 L HA -0.040 4.302 4.340 0.005 0.000 0.210 13 L C 2.477 179.361 176.870 0.023 0.000 1.081 13 L CA 1.836 56.682 54.840 0.010 0.000 0.752 13 L CB -1.469 40.602 42.059 0.020 0.000 0.896 13 L HN 0.778 nan 8.230 nan 0.000 0.433 14 E N -0.830 119.384 120.200 0.024 0.000 2.047 14 E HA -0.209 4.144 4.350 0.005 0.000 0.191 14 E C 2.123 178.741 176.600 0.030 0.000 0.987 14 E CA 1.152 57.568 56.400 0.027 0.000 0.799 14 E CB -0.262 29.453 29.700 0.025 0.000 0.752 14 E HN 0.521 nan 8.360 nan 0.000 0.449 15 E N 0.656 120.882 120.200 0.042 0.000 2.031 15 E HA -0.196 4.157 4.350 0.005 0.000 0.193 15 E C 2.007 178.643 176.600 0.060 0.000 0.994 15 E CA 0.945 57.382 56.400 0.061 0.000 0.800 15 E CB -0.146 29.623 29.700 0.115 0.000 0.752 15 E HN 0.195 nan 8.360 nan 0.000 0.447 16 L N 0.498 121.765 121.223 0.073 0.000 2.042 16 L HA -0.234 4.109 4.340 0.005 0.000 0.210 16 L C 2.704 179.596 176.870 0.036 0.000 1.076 16 L CA 1.288 56.171 54.840 0.072 0.000 0.749 16 L CB -0.513 41.559 42.059 0.022 0.000 0.893 16 L HN 0.260 nan 8.230 nan 0.000 0.432 17 A N 0.107 122.945 122.820 0.029 0.000 1.908 17 A HA -0.162 4.161 4.320 0.005 0.000 0.218 17 A C 2.396 179.984 177.584 0.007 0.000 1.181 17 A CA 1.857 53.910 52.037 0.026 0.000 0.627 17 A CB -1.315 17.704 19.000 0.031 0.000 0.818 17 A HN 0.466 nan 8.150 nan 0.000 0.445 18 G N -0.742 108.055 108.800 -0.005 0.000 2.418 18 G HA2 -0.091 3.872 3.960 0.005 0.000 0.217 18 G HA3 -0.091 3.872 3.960 0.005 0.000 0.217 18 G C 1.506 176.367 174.900 -0.064 0.000 1.158 18 G CA 1.218 46.303 45.100 -0.025 0.000 0.771 18 G HN 0.323 nan 8.290 nan 0.000 0.545 19 V N 0.897 120.744 119.914 -0.113 0.000 2.358 19 V HA -0.178 3.945 4.120 0.005 0.000 0.246 19 V C 2.888 178.931 176.094 -0.084 0.000 1.047 19 V CA 2.082 64.259 62.300 -0.205 0.000 1.035 19 V CB -0.382 31.232 31.823 -0.349 0.000 0.658 19 V HN 0.364 nan 8.190 nan 0.000 0.452 20 M N -0.708 118.873 119.600 -0.031 0.000 2.086 20 M HA -0.240 4.243 4.480 0.005 0.000 0.261 20 M C 2.371 178.667 176.300 -0.007 0.000 1.067 20 M CA 1.995 57.286 55.300 -0.015 0.000 1.116 20 M CB -0.498 32.098 32.600 -0.007 0.000 1.348 20 M HN 0.335 nan 8.290 nan 0.000 0.407 21 Q N 0.485 120.285 119.800 -0.001 0.000 2.045 21 Q HA -0.255 4.088 4.340 0.005 0.000 0.206 21 Q C 2.239 178.249 176.000 0.017 0.000 0.991 21 Q CA 2.633 58.443 55.803 0.012 0.000 0.851 21 Q CB -0.072 28.672 28.738 0.009 0.000 0.911 21 Q HN 0.288 nan 8.270 nan 0.000 0.418 22 K N -0.672 119.728 120.400 0.000 0.000 2.057 22 K HA -0.100 4.223 4.320 0.005 0.000 0.207 22 K C 2.000 178.612 176.600 0.020 0.000 1.049 22 K CA 1.542 57.833 56.287 0.006 0.000 0.931 22 K CB -1.138 31.355 32.500 -0.010 0.000 0.714 22 K HN 0.623 nan 8.250 nan 0.000 0.440 23 G N 0.383 109.192 108.800 0.015 0.000 2.402 23 G HA2 -0.116 3.846 3.960 0.005 0.000 0.216 23 G HA3 -0.116 3.846 3.960 0.005 0.000 0.216 23 G C 1.637 176.572 174.900 0.059 0.000 1.162 23 G CA 0.889 46.004 45.100 0.026 0.000 0.777 23 G HN 0.446 nan 8.290 nan 0.000 0.539 24 L N -0.071 121.199 121.223 0.079 0.000 2.131 24 L HA -0.041 4.302 4.340 0.005 0.000 0.210 24 L C 2.820 179.824 176.870 0.223 0.000 1.092 24 L CA 1.110 56.059 54.840 0.182 0.000 0.759 24 L CB -0.152 41.986 42.059 0.131 0.000 0.903 24 L HN 0.160 nan 8.230 nan 0.000 0.435 25 K N -0.432 120.043 120.400 0.126 0.000 2.362 25 K HA -0.127 4.196 4.320 0.005 0.000 0.200 25 K C 1.245 177.894 176.600 0.082 0.000 1.046 25 K CA 0.814 57.166 56.287 0.110 0.000 0.952 25 K CB -0.039 32.500 32.500 0.066 0.000 0.753 25 K HN 0.272 nan 8.250 nan 0.000 0.466 26 D N 0.121 120.558 120.400 0.062 0.000 2.317 26 D HA -0.082 4.561 4.640 0.005 0.000 0.211 26 D C 1.140 177.436 176.300 -0.007 0.000 0.966 26 D CA 1.002 55.016 54.000 0.024 0.000 0.876 26 D CB 0.133 40.941 40.800 0.013 0.000 0.927 26 D HN 0.143 nan 8.370 nan 0.000 0.519 27 N N -1.546 117.157 118.700 0.005 0.000 2.257 27 N HA 0.090 4.833 4.740 0.005 0.000 0.200 27 N C -0.836 174.425 175.510 -0.414 0.000 1.163 27 N CA 0.039 52.983 53.050 -0.178 0.000 0.891 27 N CB 0.760 39.144 38.487 -0.172 0.000 1.067 27 N HN -0.145 nan 8.380 nan 0.000 0.497 28 F N -1.097 118.872 119.950 0.031 0.000 2.599 28 F HA 0.569 5.099 4.527 0.005 0.000 0.311 28 F C 0.851 176.666 175.800 0.025 0.000 1.076 28 F CA -1.028 56.995 58.000 0.038 0.000 0.937 28 F CB 1.571 40.604 39.000 0.055 0.000 1.282 28 F HN -0.156 nan 8.300 nan 0.000 0.460 29 A N -0.046 122.898 122.820 0.207 0.000 2.067 29 A HA 0.051 4.374 4.320 0.005 0.000 0.217 29 A C 0.116 177.763 177.584 0.105 0.000 1.156 29 A CA 1.242 53.348 52.037 0.115 0.000 0.683 29 A CB -0.235 18.812 19.000 0.078 0.000 0.808 29 A HN 0.584 nan 8.150 nan 0.000 0.455 30 D N -0.469 120.007 120.400 0.126 0.000 2.402 30 D HA 0.396 5.038 4.640 0.005 0.000 0.252 30 D C -1.382 174.943 176.300 0.041 0.000 1.294 30 D CA -0.091 53.948 54.000 0.066 0.000 0.948 30 D CB 1.350 42.177 40.800 0.044 0.000 1.202 30 D HN 0.258 nan 8.370 nan 0.000 0.561 31 V N 1.082 121.017 119.914 0.035 0.000 2.686 31 V HA 0.929 5.052 4.120 0.005 0.000 0.306 31 V C -1.516 174.581 176.094 0.006 0.000 1.065 31 V CA -0.076 62.228 62.300 0.006 0.000 0.894 31 V CB 1.106 32.944 31.823 0.025 0.000 1.004 31 V HN 0.572 nan 8.190 nan 0.000 0.424 32 Q N 4.194 123.989 119.800 -0.009 0.000 2.292 32 Q HA 0.781 5.124 4.340 0.005 0.000 0.270 32 Q C -1.437 174.562 176.000 -0.002 0.000 1.024 32 Q CA -0.377 55.425 55.803 -0.002 0.000 0.768 32 Q CB 2.019 30.755 28.738 -0.004 0.000 1.250 32 Q HN 1.546 nan 8.270 nan 0.000 0.447 33 V N 2.128 122.048 119.914 0.010 0.000 2.495 33 V HA 0.922 5.045 4.120 0.005 0.000 0.298 33 V C 0.108 176.215 176.094 0.021 0.000 1.031 33 V CA -0.038 62.273 62.300 0.019 0.000 0.871 33 V CB 1.331 33.171 31.823 0.029 0.000 0.988 33 V HN 1.241 nan 8.190 nan 0.000 0.432 34 S N 2.958 118.674 115.700 0.026 0.000 2.596 34 S HA 0.728 5.200 4.470 0.005 0.000 0.270 34 S C -1.108 173.518 174.600 0.044 0.000 1.155 34 S CA -0.851 57.368 58.200 0.031 0.000 0.827 34 S CB 1.788 65.005 63.200 0.028 0.000 1.130 34 S HN 0.393 nan 8.310 nan 0.000 0.467 35 V N 2.197 122.137 119.914 0.043 0.000 2.432 35 V HA 0.629 4.752 4.120 0.005 0.000 0.271 35 V C 0.355 176.481 176.094 0.054 0.000 1.046 35 V CA -0.161 62.169 62.300 0.051 0.000 0.945 35 V CB 0.305 32.152 31.823 0.040 0.000 0.992 35 V HN 1.026 nan 8.190 nan 0.000 0.471 36 V N 1.342 121.299 119.914 0.071 0.000 3.141 36 V HA 0.682 4.805 4.120 0.005 0.000 0.312 36 V C -0.512 175.614 176.094 0.053 0.000 1.157 36 V CA -1.134 61.208 62.300 0.069 0.000 1.041 36 V CB 2.215 34.102 31.823 0.106 0.000 1.071 36 V HN 0.602 nan 8.190 nan 0.000 0.441 37 D N 0.945 121.363 120.400 0.029 0.000 2.424 37 D HA 0.138 4.781 4.640 0.005 0.000 0.244 37 D C 0.076 176.357 176.300 -0.032 0.000 1.134 37 D CA 0.168 54.168 54.000 0.001 0.000 0.881 37 D CB 1.223 42.017 40.800 -0.011 0.000 1.191 37 D HN 0.922 nan 8.370 nan 0.000 0.445 38 C N 4.548 123.812 119.300 -0.061 0.000 2.633 38 C HA 0.139 4.602 4.460 0.005 0.000 0.415 38 C C -1.865 172.984 174.990 -0.234 0.000 1.393 38 C CA -1.191 57.727 59.018 -0.166 0.000 1.700 38 C CB -0.755 26.910 27.740 -0.125 0.000 2.541 38 C HN 0.437 nan 8.230 nan 0.000 0.603 39 P HA 0.108 nan 4.420 nan 0.000 0.271 39 P C -0.672 176.471 177.300 -0.261 0.000 1.233 39 P CA 0.046 62.959 63.100 -0.311 0.000 0.789 39 P CB 0.358 31.814 31.700 -0.406 0.000 0.951 40 D N 1.179 121.486 120.400 -0.156 0.000 2.348 40 D HA 0.002 4.645 4.640 0.005 0.000 0.259 40 D C 0.858 177.080 176.300 -0.130 0.000 1.296 40 D CA 0.237 54.165 54.000 -0.120 0.000 0.931 40 D CB -0.082 40.678 40.800 -0.066 0.000 1.067 40 D HN 0.235 nan 8.370 nan 0.000 0.503 41 L N 2.976 124.083 121.223 -0.193 0.000 2.610 41 L HA -0.050 4.293 4.340 0.005 0.000 0.232 41 L C 2.273 179.095 176.870 -0.080 0.000 1.149 41 L CA 0.761 55.439 54.840 -0.270 0.000 0.872 41 L CB -0.533 41.314 42.059 -0.353 0.000 0.992 41 L HN 0.446 nan 8.230 nan 0.000 0.447 42 T N -3.900 110.643 114.554 -0.018 0.000 3.085 42 T HA 0.013 4.365 4.350 0.005 0.000 0.263 42 T C 0.993 175.721 174.700 0.046 0.000 1.127 42 T CA 0.176 62.297 62.100 0.035 0.000 1.103 42 T CB 0.033 68.909 68.868 0.013 0.000 0.921 42 T HN -0.026 nan 8.240 nan 0.000 0.510 43 K N 1.907 122.330 120.400 0.038 0.000 2.090 43 K HA 0.390 4.713 4.320 0.005 0.000 0.249 43 K C 0.404 177.038 176.600 0.056 0.000 0.995 43 K CA -0.624 55.688 56.287 0.041 0.000 0.914 43 K CB 0.641 33.156 32.500 0.026 0.000 1.057 43 K HN 0.282 nan 8.250 nan 0.000 0.462 44 E N 2.260 122.470 120.200 0.016 0.000 2.415 44 E HA 0.006 4.359 4.350 0.005 0.000 0.262 44 E C -1.484 175.046 176.600 -0.117 0.000 1.038 44 E CA -1.148 55.229 56.400 -0.039 0.000 0.921 44 E CB 0.270 29.950 29.700 -0.033 0.000 0.950 44 E HN 0.311 nan 8.360 nan 0.000 0.438 45 P HA 0.081 nan 4.420 nan 0.000 0.255 45 P C 0.727 177.793 177.300 -0.389 0.000 1.248 45 P CA 0.389 63.270 63.100 -0.364 0.000 0.807 45 P CB 0.125 31.541 31.700 -0.473 0.000 1.150 46 F N 1.185 121.034 119.950 -0.169 0.000 2.149 46 F HA -0.036 4.493 4.527 0.005 0.000 0.294 46 F C 1.434 177.190 175.800 -0.072 0.000 1.095 46 F CA 1.616 59.406 58.000 -0.351 0.000 1.276 46 F CB -1.729 36.713 39.000 -0.930 0.000 1.023 46 F HN -0.092 nan 8.300 nan 0.000 0.480 47 T N -0.134 114.510 114.554 0.150 0.000 3.558 47 T HA -0.300 4.053 4.350 0.005 0.000 0.391 47 T C -0.122 174.798 174.700 0.366 0.000 0.766 47 T CA -0.210 62.011 62.100 0.203 0.000 1.951 47 T CB -2.826 66.152 68.868 0.184 0.000 1.743 47 T HN -0.034 nan 8.240 nan 0.000 0.688 48 F N 1.481 121.566 119.950 0.225 0.000 2.444 48 F HA 0.394 4.924 4.527 0.005 0.000 0.331 48 F C -0.467 175.346 175.800 0.023 0.000 1.167 48 F CA -2.282 55.820 58.000 0.169 0.000 1.262 48 F CB 0.106 39.186 39.000 0.133 0.000 1.196 48 F HN 0.060 nan 8.300 nan 0.000 0.583 49 P HA 0.008 nan 4.420 nan 0.000 0.245 49 P C -0.295 176.938 177.300 -0.112 0.000 1.212 49 P CA 0.825 63.944 63.100 0.032 0.000 0.774 49 P CB 0.014 31.755 31.700 0.068 0.000 0.999 50 V N -4.607 115.150 119.914 -0.262 0.000 3.159 50 V HA 0.438 4.561 4.120 0.005 0.000 0.308 50 V C 1.037 177.011 176.094 -0.198 0.000 1.190 50 V CA -1.046 61.069 62.300 -0.309 0.000 1.037 50 V CB 2.209 33.691 31.823 -0.569 0.000 1.060 50 V HN -0.371 nan 8.190 nan 0.000 0.437 51 K N 1.012 121.324 120.400 -0.146 0.000 2.305 51 K HA 0.447 4.770 4.320 0.005 0.000 0.199 51 K C 0.748 177.285 176.600 -0.106 0.000 1.047 51 K CA 1.077 57.303 56.287 -0.102 0.000 0.976 51 K CB 0.313 32.765 32.500 -0.079 0.000 0.765 51 K HN 1.007 nan 8.250 nan 0.000 0.474 52 G N 0.464 109.208 108.800 -0.093 0.000 2.788 52 G HA2 0.436 4.399 3.960 0.005 0.000 0.293 52 G HA3 0.436 4.399 3.960 0.005 0.000 0.293 52 G C -0.281 174.667 174.900 0.080 0.000 1.392 52 G CA -0.782 44.299 45.100 -0.032 0.000 0.810 52 G HN 0.135 nan 8.290 nan 0.000 0.508 53 I N -2.407 118.256 120.570 0.155 0.000 4.050 53 I HA 0.402 4.575 4.170 0.005 0.000 0.327 53 I C -0.131 176.134 176.117 0.247 0.000 1.473 53 I CA -0.487 61.001 61.300 0.313 0.000 1.124 53 I CB 0.110 38.371 38.000 0.436 0.000 1.129 53 I HN 0.134 nan 8.210 nan 0.000 0.428 54 C N 2.229 121.611 119.300 0.136 0.000 2.398 54 C HA 0.868 5.331 4.460 0.005 0.000 0.364 54 C C 0.936 175.963 174.990 0.062 0.000 1.219 54 C CA 0.147 59.225 59.018 0.100 0.000 2.312 54 C CB 0.206 27.984 27.740 0.062 0.000 2.428 54 C HN 0.823 nan 8.230 nan 0.000 0.564 55 G N 2.071 110.900 108.800 0.048 0.000 3.434 55 G HA2 0.013 3.976 3.960 0.005 0.000 0.686 55 G HA3 0.013 3.976 3.960 0.005 0.000 0.686 55 G C -0.351 174.556 174.900 0.011 0.000 1.099 55 G CA -0.535 44.581 45.100 0.027 0.000 0.931 55 G HN 0.953 nan 8.290 nan 0.000 0.520 56 K N -0.011 120.405 120.400 0.027 0.000 3.156 56 K HA -0.217 4.106 4.320 0.005 0.000 0.266 56 K C 1.243 177.853 176.600 0.017 0.000 0.966 56 K CA 1.281 57.597 56.287 0.048 0.000 0.719 56 K CB -1.668 30.854 32.500 0.037 0.000 1.333 56 K HN 1.693 nan 8.250 nan 0.000 0.468 57 T N -0.162 114.390 114.554 -0.004 0.000 2.940 57 T HA 0.312 4.665 4.350 0.005 0.000 0.309 57 T C 0.295 174.988 174.700 -0.011 0.000 1.056 57 T CA -0.368 61.676 62.100 -0.092 0.000 1.137 57 T CB 1.123 70.019 68.868 0.048 0.000 0.976 57 T HN 0.533 nan 8.240 nan 0.000 0.547 58 R N 1.164 121.601 120.500 -0.106 0.000 2.709 58 R HA 0.600 4.943 4.340 0.005 0.000 0.270 58 R C -1.814 174.506 176.300 0.033 0.000 1.038 58 R CA -1.064 55.089 56.100 0.088 0.000 0.872 58 R CB 1.061 31.511 30.300 0.249 0.000 1.259 58 R HN 0.588 nan 8.270 nan 0.000 0.473 59 I N 1.198 121.866 120.570 0.162 0.000 2.493 59 I HA 0.602 4.775 4.170 0.005 0.000 0.298 59 I C -0.348 175.840 176.117 0.119 0.000 0.998 59 I CA -0.930 60.453 61.300 0.139 0.000 1.137 59 I CB 2.130 40.236 38.000 0.178 0.000 1.310 59 I HN 0.838 nan 8.210 nan 0.000 0.445 60 A N 4.747 127.606 122.820 0.066 0.000 2.318 60 A HA 0.613 4.936 4.320 0.005 0.000 0.317 60 A C -0.710 176.891 177.584 0.028 0.000 1.159 60 A CA -0.464 51.597 52.037 0.040 0.000 0.799 60 A CB 1.096 20.082 19.000 -0.024 0.000 1.194 60 A HN 0.719 nan 8.150 nan 0.000 0.479 61 E N 2.358 122.572 120.200 0.023 0.000 2.114 61 E HA 0.534 4.887 4.350 0.005 0.000 0.266 61 E C -1.424 175.166 176.600 -0.018 0.000 0.896 61 E CA -0.299 56.118 56.400 0.028 0.000 0.750 61 E CB 1.248 30.986 29.700 0.063 0.000 1.121 61 E HN 0.356 nan 8.360 nan 0.000 0.413 62 V N 5.160 125.034 119.914 -0.067 0.000 2.459 62 V HA 0.699 4.822 4.120 0.005 0.000 0.295 62 V C 1.128 177.134 176.094 -0.146 0.000 1.029 62 V CA 0.170 62.352 62.300 -0.196 0.000 0.874 62 V CB 0.750 32.332 31.823 -0.401 0.000 0.985 62 V HN 1.033 nan 8.190 nan 0.000 0.438 63 G N 3.937 112.698 108.800 -0.066 0.000 2.596 63 G HA2 0.252 4.214 3.960 0.005 0.000 0.295 63 G HA3 0.252 4.214 3.960 0.005 0.000 0.295 63 G C 0.414 175.224 174.900 -0.150 0.000 1.240 63 G CA 0.120 45.270 45.100 0.082 0.000 0.985 63 G HN 2.239 nan 8.290 nan 0.000 0.555 64 G N -4.197 104.522 108.800 -0.134 0.000 2.328 64 G HA2 0.526 4.488 3.960 0.005 0.000 0.299 64 G HA3 0.526 4.488 3.960 0.005 0.000 0.299 64 G C 0.424 175.287 174.900 -0.063 0.000 1.435 64 G CA 0.359 45.377 45.100 -0.137 0.000 0.865 64 G HN 1.579 nan 8.290 nan 0.000 0.601 65 V N 0.760 120.664 119.914 -0.016 0.000 2.469 65 V HA -0.080 4.042 4.120 0.005 0.000 0.251 65 V C -0.104 176.006 176.094 0.026 0.000 1.064 65 V CA 2.562 64.900 62.300 0.063 0.000 1.066 65 V CB -0.896 30.979 31.823 0.087 0.000 0.667 65 V HN 0.583 nan 8.190 nan 0.000 0.461 66 P HA -0.134 nan 4.420 nan 0.000 0.226 66 P C 1.032 178.400 177.300 0.113 0.000 1.146 66 P CA 1.172 64.166 63.100 -0.177 0.000 0.773 66 P CB -0.106 31.340 31.700 -0.424 0.000 0.772 67 Y N -1.697 118.638 120.300 0.060 0.000 2.519 67 Y HA 0.092 4.645 4.550 0.005 0.000 0.287 67 Y C 1.930 177.854 175.900 0.039 0.000 1.128 67 Y CA -0.219 57.919 58.100 0.063 0.000 1.282 67 Y CB -0.924 37.601 38.460 0.108 0.000 1.027 67 Y HN -0.058 nan 8.280 nan 0.000 0.551 68 L N -0.965 120.390 121.223 0.220 0.000 2.253 68 L HA 0.272 4.615 4.340 0.005 0.000 0.205 68 L C 0.057 176.951 176.870 0.040 0.000 1.078 68 L CA 1.255 56.174 54.840 0.131 0.000 0.805 68 L CB 0.127 42.325 42.059 0.232 0.000 0.963 68 L HN -0.093 nan 8.230 nan 0.000 0.459 69 L N -1.063 120.225 121.223 0.108 0.000 2.393 69 L HA 0.387 4.730 4.340 0.005 0.000 0.260 69 L C -1.849 175.115 176.870 0.157 0.000 1.002 69 L CA -1.672 53.202 54.840 0.058 0.000 0.818 69 L CB 1.698 43.805 42.059 0.080 0.000 1.369 69 L HN -0.313 nan 8.230 nan 0.000 0.412 70 P HA -0.016 nan 4.420 nan 0.000 0.217 70 P C -0.226 177.004 177.300 -0.118 0.000 1.150 70 P CA 1.129 64.160 63.100 -0.115 0.000 0.832 70 P CB 0.331 31.954 31.700 -0.128 0.000 0.787 71 L N -1.447 119.728 121.223 -0.079 0.000 2.334 71 L HA 0.402 4.744 4.340 0.005 0.000 0.273 71 L C -0.045 176.753 176.870 -0.120 0.000 1.013 71 L CA -1.174 53.601 54.840 -0.108 0.000 0.816 71 L CB 2.251 44.261 42.059 -0.082 0.000 1.278 71 L HN -0.327 nan 8.230 nan 0.000 0.431 72 V N 2.452 122.229 119.914 -0.228 0.000 2.546 72 V HA 0.241 4.364 4.120 0.005 0.000 0.284 72 V C -0.144 175.788 176.094 -0.270 0.000 1.050 72 V CA -0.351 61.748 62.300 -0.335 0.000 0.981 72 V CB 1.410 32.728 31.823 -0.842 0.000 0.990 72 V HN 0.789 nan 8.190 nan 0.000 0.474 73 N N 5.008 123.599 118.700 -0.182 0.000 2.558 73 N HA 0.259 5.002 4.740 0.005 0.000 0.233 73 N C 0.698 176.106 175.510 -0.171 0.000 1.038 73 N CA 0.090 53.037 53.050 -0.171 0.000 0.934 73 N CB 1.157 39.538 38.487 -0.177 0.000 1.175 73 N HN 0.761 nan 8.380 nan 0.000 0.512 74 Q N 1.629 121.319 119.800 -0.183 0.000 2.488 74 Q HA -0.009 4.334 4.340 0.005 0.000 0.211 74 Q C 0.751 176.813 176.000 0.103 0.000 0.967 74 Q CA 0.769 56.562 55.803 -0.017 0.000 0.926 74 Q CB 0.320 28.994 28.738 -0.105 0.000 0.992 74 Q HN 0.529 nan 8.270 nan 0.000 0.506 75 K N 0.509 120.878 120.400 -0.051 0.000 2.439 75 K HA -0.010 4.312 4.320 0.005 0.000 0.197 75 K C 0.294 176.777 176.600 -0.195 0.000 1.041 75 K CA 0.481 56.707 56.287 -0.101 0.000 0.970 75 K CB 0.281 32.707 32.500 -0.123 0.000 0.773 75 K HN -0.079 nan 8.250 nan 0.000 0.479 76 K N 2.256 122.523 120.400 -0.222 0.000 2.155 76 K HA 0.077 4.400 4.320 0.005 0.000 0.240 76 K C -0.253 176.043 176.600 -0.506 0.000 1.193 76 K CA 0.012 56.058 56.287 -0.401 0.000 1.104 76 K CB -0.100 32.205 32.500 -0.324 0.000 1.558 76 K HN -0.017 nan 8.250 nan 0.000 0.313 77 V N -0.664 118.880 119.914 -0.617 0.000 2.630 77 V HA 0.649 4.772 4.120 0.005 0.000 0.305 77 V C -0.755 174.896 176.094 -0.739 0.000 1.046 77 V CA -0.905 61.053 62.300 -0.569 0.000 0.934 77 V CB 1.046 32.651 31.823 -0.364 0.000 1.003 77 V HN 0.343 nan 8.190 nan 0.000 0.451 78 Y N 0.672 120.921 120.300 -0.086 0.000 2.581 78 Y HA 0.698 5.251 4.550 0.006 0.000 0.345 78 Y C -0.520 175.342 175.900 -0.062 0.000 1.036 78 Y CA -1.026 57.042 58.100 -0.053 0.000 1.042 78 Y CB 1.924 40.370 38.460 -0.024 0.000 1.289 78 Y HN 0.782 nan 8.280 nan 0.000 0.471 79 D N 1.525 122.010 120.400 0.142 0.000 2.481 79 D HA 0.280 4.923 4.640 0.005 0.000 0.246 79 D C 0.144 176.478 176.300 0.057 0.000 1.109 79 D CA -0.213 53.840 54.000 0.088 0.000 0.845 79 D CB 1.606 42.445 40.800 0.065 0.000 1.160 79 D HN 0.646 nan 8.370 nan 0.000 0.534 80 L N 3.468 124.732 121.223 0.067 0.000 2.201 80 L HA -0.061 4.282 4.340 0.005 0.000 0.212 80 L C 2.271 179.068 176.870 -0.123 0.000 1.105 80 L CA 0.585 55.425 54.840 0.001 0.000 0.775 80 L CB -0.284 41.815 42.059 0.067 0.000 0.913 80 L HN 0.525 nan 8.230 nan 0.000 0.440 81 N N 0.504 119.059 118.700 -0.241 0.000 2.188 81 N HA -0.194 4.549 4.740 0.005 0.000 0.184 81 N C 1.749 177.122 175.510 -0.230 0.000 1.018 81 N CA 1.097 53.889 53.050 -0.430 0.000 0.858 81 N CB 0.177 38.166 38.487 -0.830 0.000 0.989 81 N HN 0.367 nan 8.380 nan 0.000 0.426 82 K N 0.458 120.779 120.400 -0.132 0.000 2.103 82 K HA -0.021 4.302 4.320 0.005 0.000 0.204 82 K C 2.108 178.651 176.600 -0.096 0.000 1.052 82 K CA 0.717 56.951 56.287 -0.088 0.000 0.945 82 K CB 0.016 32.496 32.500 -0.034 0.000 0.722 82 K HN 0.210 nan 8.250 nan 0.000 0.443 83 I N 1.373 121.889 120.570 -0.090 0.000 2.208 83 I HA -0.305 3.867 4.170 0.005 0.000 0.245 83 I C 2.499 178.513 176.117 -0.172 0.000 1.097 83 I CA 1.126 62.357 61.300 -0.115 0.000 1.363 83 I CB -0.352 37.587 38.000 -0.101 0.000 1.051 83 I HN 0.155 nan 8.210 nan 0.000 0.413 84 A N 0.662 123.376 122.820 -0.177 0.000 1.940 84 A HA -0.247 4.076 4.320 0.005 0.000 0.219 84 A C 2.301 179.757 177.584 -0.213 0.000 1.176 84 A CA 1.765 53.682 52.037 -0.201 0.000 0.631 84 A CB -0.438 18.450 19.000 -0.186 0.000 0.814 84 A HN 0.357 nan 8.150 nan 0.000 0.446 85 K N -0.832 119.459 120.400 -0.182 0.000 2.103 85 K HA -0.112 4.210 4.320 0.005 0.000 0.204 85 K C 2.059 178.544 176.600 -0.191 0.000 1.052 85 K CA 1.317 57.504 56.287 -0.168 0.000 0.945 85 K CB -0.082 32.340 32.500 -0.129 0.000 0.722 85 K HN 0.670 nan 8.250 nan 0.000 0.443 86 E N 1.386 121.471 120.200 -0.191 0.000 2.204 86 E HA -0.136 4.216 4.350 0.005 0.000 0.194 86 E C 1.536 177.918 176.600 -0.363 0.000 0.989 86 E CA 0.788 57.070 56.400 -0.197 0.000 0.824 86 E CB 0.055 29.676 29.700 -0.132 0.000 0.756 86 E HN 0.427 nan 8.360 nan 0.000 0.477 87 I N -2.329 117.923 120.570 -0.530 0.000 3.806 87 I HA 0.210 4.383 4.170 0.005 0.000 0.321 87 I C -0.307 175.265 176.117 -0.909 0.000 1.315 87 I CA -0.144 60.473 61.300 -1.138 0.000 1.148 87 I CB -0.005 37.431 38.000 -0.941 0.000 1.028 87 I HN -0.079 nan 8.210 nan 0.000 0.415 88 K N 0.824 120.934 120.400 -0.483 0.000 3.129 88 K HA -0.158 4.165 4.320 0.005 0.000 0.273 88 K C -0.290 176.172 176.600 -0.229 0.000 1.123 88 K CA 0.503 56.613 56.287 -0.295 0.000 0.800 88 K CB -1.462 30.893 32.500 -0.243 0.000 1.238 88 K HN 0.411 nan 8.250 nan 0.000 0.492 89 L N -0.002 121.082 121.223 -0.231 0.000 2.502 89 L HA 0.333 4.676 4.340 0.005 0.000 0.249 89 L C -2.657 174.125 176.870 -0.147 0.000 1.446 89 L CA -1.819 52.923 54.840 -0.164 0.000 0.887 89 L CB 1.005 42.969 42.059 -0.158 0.000 1.126 89 L HN -0.215 nan 8.230 nan 0.000 0.509 90 P HA 0.271 nan 4.420 nan 0.000 0.264 90 P C 0.864 178.107 177.300 -0.094 0.000 1.183 90 P CA 0.993 64.022 63.100 -0.119 0.000 0.763 90 P CB 0.670 32.306 31.700 -0.107 0.000 0.807 91 G N 1.612 110.357 108.800 -0.092 0.000 2.143 91 G HA2 -0.157 3.806 3.960 0.005 0.000 0.248 91 G HA3 -0.157 3.806 3.960 0.005 0.000 0.248 91 G C 0.447 175.328 174.900 -0.033 0.000 0.991 91 G CA -0.062 45.005 45.100 -0.054 0.000 0.689 91 G HN 0.844 nan 8.290 nan 0.000 0.522 92 A N -0.346 122.436 122.820 -0.064 0.000 2.483 92 A HA 0.534 4.857 4.320 0.005 0.000 0.238 92 A C 0.087 177.688 177.584 0.028 0.000 1.070 92 A CA 0.233 52.240 52.037 -0.051 0.000 0.770 92 A CB 0.282 19.207 19.000 -0.125 0.000 1.008 92 A HN 1.432 nan 8.150 nan 0.000 0.497 93 F N 2.732 122.619 119.950 -0.104 0.000 2.411 93 F HA 0.623 5.152 4.527 0.005 0.000 0.350 93 F C -0.353 175.378 175.800 -0.115 0.000 1.114 93 F CA -1.201 56.745 58.000 -0.089 0.000 1.135 93 F CB 0.507 39.468 39.000 -0.064 0.000 1.120 93 F HN 0.390 nan 8.300 nan 0.000 0.495 94 I N 7.629 127.766 120.570 -0.722 0.000 2.436 94 I HA 0.368 4.541 4.170 0.005 0.000 0.289 94 I C -0.924 174.771 176.117 -0.703 0.000 1.010 94 I CA -0.642 60.319 61.300 -0.564 0.000 1.098 94 I CB 1.745 39.583 38.000 -0.270 0.000 1.266 94 I HN 0.472 nan 8.210 nan 0.000 0.434 95 L N 5.148 126.094 121.223 -0.461 0.000 2.323 95 L HA 0.944 5.287 4.340 0.005 0.000 0.265 95 L C 0.451 177.274 176.870 -0.078 0.000 1.012 95 L CA -0.372 54.299 54.840 -0.281 0.000 0.820 95 L CB 2.077 44.042 42.059 -0.155 0.000 1.334 95 L HN 0.844 nan 8.230 nan 0.000 0.427 96 G N 0.904 109.676 108.800 -0.046 0.000 2.491 96 G HA2 0.497 4.460 3.960 0.005 0.000 0.183 96 G HA3 0.497 4.460 3.960 0.005 0.000 0.183 96 G C -2.112 172.723 174.900 -0.108 0.000 1.221 96 G CA 0.160 45.240 45.100 -0.034 0.000 0.996 96 G HN 0.899 nan 8.290 nan 0.000 0.474 97 A N -1.070 121.608 122.820 -0.237 0.000 2.488 97 A HA 1.071 5.394 4.320 0.005 0.000 0.298 97 A C 0.008 177.354 177.584 -0.396 0.000 1.044 97 A CA 0.658 52.306 52.037 -0.648 0.000 0.693 97 A CB 1.496 19.627 19.000 -1.448 0.000 1.272 97 A HN 2.550 nan 8.150 nan 0.000 0.402 98 G N -0.486 108.248 108.800 -0.111 0.000 2.488 98 G HA2 0.727 4.690 3.960 0.005 0.000 0.301 98 G HA3 0.727 4.690 3.960 0.005 0.000 0.301 98 G C -0.505 174.662 174.900 0.445 0.000 1.339 98 G CA 0.171 45.408 45.100 0.229 0.000 0.803 98 G HN 1.882 nan 8.290 nan 0.000 0.482 99 A N -0.682 122.380 122.820 0.404 0.000 2.388 99 A HA 0.721 5.044 4.320 0.005 0.000 0.257 99 A C 1.054 178.776 177.584 0.231 0.000 1.095 99 A CA 0.619 52.895 52.037 0.398 0.000 0.791 99 A CB 0.241 19.497 19.000 0.427 0.000 1.029 99 A HN 1.909 nan 8.150 nan 0.000 0.489 100 G N 0.926 109.852 108.800 0.211 0.000 2.634 100 G HA2 0.492 4.455 3.960 0.005 0.000 0.255 100 G HA3 0.492 4.455 3.960 0.005 0.000 0.255 100 G C -2.448 172.287 174.900 -0.274 0.000 1.205 100 G CA -1.176 43.840 45.100 -0.141 0.000 0.884 100 G HN 0.572 nan 8.290 nan 0.000 0.549 101 P HA 0.106 nan 4.420 nan 0.000 0.256 101 P C 0.683 177.702 177.300 -0.468 0.000 1.689 101 P CA -0.507 62.266 63.100 -0.545 0.000 1.124 101 P CB -0.091 31.289 31.700 -0.532 0.000 1.766 102 F N 2.649 122.511 119.950 -0.145 0.000 2.250 102 F HA -0.211 4.318 4.527 0.004 0.000 0.301 102 F C 1.960 177.671 175.800 -0.149 0.000 1.077 102 F CA 1.007 58.914 58.000 -0.154 0.000 1.348 102 F CB -1.523 37.490 39.000 0.022 0.000 1.040 102 F HN 0.165 nan 8.300 nan 0.000 0.509 103 Q N 1.852 121.280 119.800 -0.620 0.000 2.364 103 Q HA -0.109 4.234 4.340 0.005 0.000 0.207 103 Q C 1.368 177.237 176.000 -0.220 0.000 0.970 103 Q CA 1.914 57.529 55.803 -0.313 0.000 0.888 103 Q CB -1.174 27.308 28.738 -0.426 0.000 0.951 103 Q HN 0.656 nan 8.270 nan 0.000 0.469 104 T N -3.167 111.227 114.554 -0.267 0.000 2.999 104 T HA 0.272 4.625 4.350 0.005 0.000 0.247 104 T C 1.904 176.419 174.700 -0.308 0.000 1.012 104 T CA -0.134 61.829 62.100 -0.228 0.000 1.048 104 T CB -0.272 68.495 68.868 -0.168 0.000 1.020 104 T HN 0.144 nan 8.240 nan 0.000 0.478 105 L N 0.774 121.732 121.223 -0.442 0.000 2.307 105 L HA 0.418 4.761 4.340 0.005 0.000 0.211 105 L C 2.245 178.612 176.870 -0.838 0.000 1.099 105 L CA 0.801 55.175 54.840 -0.777 0.000 0.816 105 L CB -0.349 40.999 42.059 -1.186 0.000 0.952 105 L HN 0.618 nan 8.230 nan 0.000 0.455 106 G N 0.521 109.038 108.800 -0.472 0.000 2.176 106 G HA2 -0.299 3.664 3.960 0.005 0.000 0.253 106 G HA3 -0.299 3.664 3.960 0.005 0.000 0.253 106 G C 0.097 174.953 174.900 -0.074 0.000 0.979 106 G CA 0.307 45.289 45.100 -0.197 0.000 0.641 106 G HN 0.331 nan 8.290 nan 0.000 0.530 107 F N -1.378 118.563 119.950 -0.014 0.000 2.668 107 F HA 0.650 5.179 4.527 0.004 0.000 0.309 107 F C -0.510 175.270 175.800 -0.033 0.000 1.117 107 F CA -2.043 55.933 58.000 -0.041 0.000 0.951 107 F CB 0.472 39.447 39.000 -0.040 0.000 1.323 107 F HN 0.027 nan 8.300 nan 0.000 0.451 108 N N 0.515 119.317 118.700 0.170 0.000 2.479 108 N HA 0.542 5.285 4.740 0.005 0.000 0.257 108 N C -0.922 174.789 175.510 0.334 0.000 1.232 108 N CA 0.369 53.491 53.050 0.119 0.000 0.920 108 N CB 0.804 39.230 38.487 -0.101 0.000 1.105 108 N HN 0.876 nan 8.380 nan 0.000 0.444 109 S N 0.831 116.721 115.700 0.317 0.000 2.588 109 S HA 0.265 4.738 4.470 0.005 0.000 0.269 109 S C -1.591 173.229 174.600 0.366 0.000 1.157 109 S CA -1.090 57.346 58.200 0.394 0.000 0.824 109 S CB 1.818 65.340 63.200 0.536 0.000 1.126 109 S HN 0.376 nan 8.310 nan 0.000 0.464 110 E N 0.979 121.373 120.200 0.323 0.000 2.229 110 E HA 0.440 4.793 4.350 0.005 0.000 0.283 110 E C -1.462 175.385 176.600 0.411 0.000 1.030 110 E CA -0.165 56.396 56.400 0.268 0.000 0.836 110 E CB 0.798 30.453 29.700 -0.076 0.000 1.068 110 E HN 0.551 nan 8.360 nan 0.000 0.401 111 F N 2.491 122.638 119.950 0.328 0.000 2.436 111 F HA 0.312 4.842 4.527 0.005 0.000 0.340 111 F C -0.303 175.680 175.800 0.304 0.000 1.113 111 F CA -1.051 57.112 58.000 0.272 0.000 1.022 111 F CB 1.047 40.141 39.000 0.158 0.000 1.128 111 F HN 0.244 nan 8.300 nan 0.000 0.466 112 M N 8.469 127.938 119.600 -0.218 0.000 2.325 112 M HA 0.303 4.786 4.480 0.005 0.000 0.305 112 M C -2.468 173.632 176.300 -0.335 0.000 1.047 112 M CA -2.696 52.549 55.300 -0.091 0.000 0.981 112 M CB 0.505 33.165 32.600 0.100 0.000 1.307 112 M HN 0.150 nan 8.290 nan 0.000 0.418 113 P HA 0.139 nan 4.420 nan 0.000 0.267 113 P C -0.717 176.480 177.300 -0.172 0.000 1.209 113 P CA 0.007 62.986 63.100 -0.201 0.000 0.763 113 P CB 0.817 32.537 31.700 0.034 0.000 0.816 114 V N 6.056 125.873 119.914 -0.162 0.000 2.538 114 V HA 0.350 4.473 4.120 0.005 0.000 0.265 114 V C 0.035 176.121 176.094 -0.013 0.000 0.977 114 V CA -0.141 62.054 62.300 -0.175 0.000 0.852 114 V CB 0.647 32.424 31.823 -0.078 0.000 1.058 114 V HN 0.432 nan 8.190 nan 0.000 0.462 115 I N 2.958 123.500 120.570 -0.047 0.000 2.478 115 I HA 0.425 4.598 4.170 0.005 0.000 0.287 115 I C -0.437 175.835 176.117 0.257 0.000 1.042 115 I CA -0.808 60.579 61.300 0.145 0.000 1.067 115 I CB 2.426 40.517 38.000 0.152 0.000 1.233 115 I HN 0.426 nan 8.210 nan 0.000 0.431 116 Q N 5.615 125.618 119.800 0.339 0.000 2.361 116 Q HA 0.242 4.585 4.340 0.005 0.000 0.250 116 Q C -0.046 176.040 176.000 0.144 0.000 1.023 116 Q CA -0.287 55.675 55.803 0.264 0.000 0.915 116 Q CB 0.645 29.485 28.738 0.170 0.000 1.238 116 Q HN 0.743 nan 8.270 nan 0.000 0.451 117 T N 0.444 115.013 114.554 0.025 0.000 2.828 117 T HA 0.245 4.598 4.350 0.005 0.000 0.290 117 T C -0.133 174.494 174.700 -0.121 0.000 1.019 117 T CA -0.666 61.336 62.100 -0.163 0.000 1.031 117 T CB 1.119 69.842 68.868 -0.241 0.000 1.001 117 T HN 0.480 nan 8.240 nan 0.000 0.531 118 E N 0.589 120.665 120.200 -0.207 0.000 2.316 118 E HA 0.466 4.819 4.350 0.005 0.000 0.275 118 E C 0.026 176.576 176.600 -0.083 0.000 1.029 118 E CA -0.244 56.098 56.400 -0.096 0.000 0.871 118 E CB 0.262 29.909 29.700 -0.088 0.000 1.022 118 E HN 0.989 nan 8.360 nan 0.000 0.418 119 S N 1.434 117.113 115.700 -0.035 0.000 2.697 119 S HA 0.621 5.094 4.470 0.005 0.000 0.289 119 S C 1.453 176.057 174.600 0.007 0.000 1.149 119 S CA -0.058 58.122 58.200 -0.033 0.000 0.850 119 S CB 1.008 64.184 63.200 -0.041 0.000 1.151 119 S HN 0.738 nan 8.310 nan 0.000 0.491 120 E N -0.180 120.014 120.200 -0.011 0.000 2.171 120 E HA -0.192 4.161 4.350 0.005 0.000 0.197 120 E C 1.263 178.015 176.600 0.253 0.000 0.997 120 E CA 2.112 58.538 56.400 0.044 0.000 0.810 120 E CB -1.169 28.474 29.700 -0.094 0.000 0.738 120 E HN 0.850 nan 8.360 nan 0.000 0.467 121 H N -1.624 117.434 119.070 -0.019 0.000 2.662 121 H HA 0.317 4.876 4.556 0.005 0.000 0.268 121 H C -0.522 174.798 175.328 -0.014 0.000 1.152 121 H CA -0.370 55.669 56.048 -0.015 0.000 1.072 121 H CB 0.711 30.464 29.762 -0.016 0.000 1.660 121 H HN 0.132 nan 8.280 nan 0.000 0.584 122 K N 1.949 122.406 120.400 0.095 0.000 2.640 122 K HA 0.279 4.602 4.320 0.005 0.000 0.245 122 K C -3.032 173.592 176.600 0.040 0.000 0.962 122 K CA -1.908 54.408 56.287 0.049 0.000 0.896 122 K CB 2.446 34.966 32.500 0.035 0.000 1.147 122 K HN -0.045 nan 8.250 nan 0.000 0.445 123 P HA 0.035 nan 4.420 nan 0.000 0.265 123 P C -2.413 174.928 177.300 0.070 0.000 1.193 123 P CA -0.846 62.281 63.100 0.046 0.000 0.765 123 P CB -0.019 31.699 31.700 0.031 0.000 0.823 124 P HA 0.169 nan 4.420 nan 0.000 0.278 124 P C -1.127 176.289 177.300 0.193 0.000 1.238 124 P CA -0.056 63.160 63.100 0.193 0.000 0.794 124 P CB 0.849 32.767 31.700 0.363 0.000 0.955 125 V N 2.503 122.550 119.914 0.222 0.000 2.612 125 V HA 0.267 4.390 4.120 0.005 0.000 0.301 125 V C -0.121 176.099 176.094 0.211 0.000 1.059 125 V CA -0.582 61.816 62.300 0.162 0.000 0.886 125 V CB 1.624 33.511 31.823 0.106 0.000 1.007 125 V HN 0.552 nan 8.190 nan 0.000 0.426 126 N N 3.363 122.152 118.700 0.148 0.000 2.558 126 N HA 0.290 5.033 4.740 0.005 0.000 0.233 126 N C 0.872 176.424 175.510 0.071 0.000 1.038 126 N CA 0.156 53.293 53.050 0.145 0.000 0.934 126 N CB 1.731 40.272 38.487 0.091 0.000 1.175 126 N HN 0.889 nan 8.380 nan 0.000 0.512 127 G N 1.323 110.151 108.800 0.046 0.000 3.314 127 G HA2 -0.002 3.961 3.960 0.005 0.000 0.238 127 G HA3 -0.002 3.961 3.960 0.005 0.000 0.238 127 G C 0.224 174.977 174.900 -0.244 0.000 1.184 127 G CA -0.221 44.839 45.100 -0.067 0.000 0.806 127 G HN 0.442 nan 8.290 nan 0.000 0.536 128 S N -0.140 115.449 115.700 -0.185 0.000 2.579 128 S HA 0.423 4.896 4.470 0.005 0.000 0.275 128 S C -0.686 173.647 174.600 -0.447 0.000 1.345 128 S CA 0.106 58.111 58.200 -0.325 0.000 1.031 128 S CB 0.585 63.513 63.200 -0.453 0.000 0.892 128 S HN 0.295 nan 8.310 nan 0.000 0.529 129 Y N 0.600 120.666 120.300 -0.390 0.000 2.549 129 Y HA 0.674 5.227 4.550 0.005 0.000 0.339 129 Y C -0.143 175.675 175.900 -0.137 0.000 1.053 129 Y CA -1.310 56.636 58.100 -0.255 0.000 1.105 129 Y CB 1.151 39.413 38.460 -0.330 0.000 1.258 129 Y HN 0.671 nan 8.280 nan 0.000 0.478 130 F N -0.434 119.606 119.950 0.150 0.000 2.591 130 F HA 0.966 5.496 4.527 0.005 0.000 0.309 130 F C -1.249 174.693 175.800 0.238 0.000 1.098 130 F CA -1.578 56.563 58.000 0.235 0.000 0.937 130 F CB 1.240 40.504 39.000 0.440 0.000 1.250 130 F HN 0.521 nan 8.300 nan 0.000 0.447 131 A N 2.435 125.444 122.820 0.315 0.000 2.343 131 A HA 0.828 5.150 4.320 0.005 0.000 0.316 131 A C -1.384 176.386 177.584 0.309 0.000 1.104 131 A CA -0.555 51.569 52.037 0.144 0.000 0.768 131 A CB 0.531 19.473 19.000 -0.097 0.000 1.213 131 A HN 1.210 nan 8.150 nan 0.000 0.456 132 H N -1.466 117.628 119.070 0.040 0.000 2.985 132 H HA 0.726 5.284 4.556 0.004 0.000 0.360 132 H C -1.428 173.803 175.328 -0.162 0.000 1.221 132 H CA -1.277 54.759 56.048 -0.020 0.000 1.121 132 H CB 1.315 31.057 29.762 -0.034 0.000 1.854 132 H HN 0.341 nan 8.280 nan 0.000 0.551 133 V N 2.238 122.019 119.914 -0.222 0.000 2.406 133 V HA 0.068 4.191 4.120 0.005 0.000 0.272 133 V C 0.347 176.243 176.094 -0.330 0.000 1.043 133 V CA -0.665 61.448 62.300 -0.312 0.000 0.915 133 V CB 0.624 32.156 31.823 -0.485 0.000 0.988 133 V HN 0.760 nan 8.190 nan 0.000 0.466 134 N N 8.340 126.857 118.700 -0.306 0.000 2.452 134 N HA 0.110 4.853 4.740 0.005 0.000 0.266 134 N C -1.112 174.310 175.510 -0.146 0.000 1.209 134 N CA -1.667 51.244 53.050 -0.232 0.000 0.929 134 N CB 1.463 39.843 38.487 -0.177 0.000 1.063 134 N HN 0.323 nan 8.380 nan 0.000 0.472 135 P HA -0.114 nan 4.420 nan 0.000 0.220 135 P C 0.731 178.011 177.300 -0.033 0.000 1.148 135 P CA 0.909 63.973 63.100 -0.060 0.000 0.803 135 P CB 0.121 31.799 31.700 -0.036 0.000 0.782 136 A N 1.065 123.863 122.820 -0.037 0.000 1.933 136 A HA -0.170 4.152 4.320 0.005 0.000 0.218 136 A C 1.428 179.007 177.584 -0.009 0.000 1.175 136 A CA 2.240 54.266 52.037 -0.019 0.000 0.628 136 A CB -0.829 18.158 19.000 -0.022 0.000 0.814 136 A HN 0.371 nan 8.150 nan 0.000 0.444 137 D N -5.778 114.615 120.400 -0.011 0.000 2.489 137 D HA 0.254 4.897 4.640 0.005 0.000 0.343 137 D C 0.846 177.162 176.300 0.027 0.000 1.295 137 D CA 0.890 54.895 54.000 0.009 0.000 0.908 137 D CB -0.882 39.925 40.800 0.010 0.000 1.382 137 D HN 0.982 nan 8.370 nan 0.000 0.468 138 G N -0.074 108.731 108.800 0.007 0.000 2.162 138 G HA2 -0.109 3.853 3.960 0.005 0.000 0.260 138 G HA3 -0.109 3.853 3.960 0.005 0.000 0.260 138 G C 0.721 175.678 174.900 0.094 0.000 0.976 138 G CA 0.159 45.275 45.100 0.027 0.000 0.655 138 G HN 0.846 nan 8.290 nan 0.000 0.533 139 G N -1.064 107.769 108.800 0.056 0.000 2.569 139 G HA2 0.440 4.403 3.960 0.005 0.000 0.249 139 G HA3 0.440 4.403 3.960 0.005 0.000 0.249 139 G C 0.828 175.698 174.900 -0.049 0.000 1.216 139 G CA 0.444 45.596 45.100 0.086 0.000 0.845 139 G HN 1.305 nan 8.290 nan 0.000 0.568 140 C N 1.944 121.127 119.300 -0.195 0.000 2.632 140 C HA 0.564 5.027 4.460 0.005 0.000 0.415 140 C C 0.301 175.108 174.990 -0.304 0.000 1.332 140 C CA -0.703 58.074 59.018 -0.402 0.000 1.874 140 C CB -1.616 25.749 27.740 -0.625 0.000 2.596 140 C HN 0.485 nan 8.230 nan 0.000 0.590 141 L N 6.775 127.766 121.223 -0.388 0.000 2.343 141 L HA 0.541 4.883 4.340 0.005 0.000 0.278 141 L C -0.398 176.301 176.870 -0.284 0.000 0.996 141 L CA -0.539 54.073 54.840 -0.379 0.000 0.831 141 L CB 1.363 43.026 42.059 -0.661 0.000 1.232 141 L HN 0.598 nan 8.230 nan 0.000 0.413 142 L N 3.831 124.934 121.223 -0.199 0.000 2.322 142 L HA 0.570 4.912 4.340 0.005 0.000 0.281 142 L C -0.667 176.079 176.870 -0.207 0.000 1.014 142 L CA 0.276 55.008 54.840 -0.180 0.000 0.815 142 L CB 1.544 43.524 42.059 -0.132 0.000 1.247 142 L HN 0.553 nan 8.230 nan 0.000 0.421 143 E N 3.402 123.340 120.200 -0.437 0.000 2.393 143 E HA 0.408 4.761 4.350 0.005 0.000 0.273 143 E C -1.309 175.042 176.600 -0.415 0.000 0.918 143 E CA -1.112 55.003 56.400 -0.475 0.000 0.773 143 E CB 2.028 31.331 29.700 -0.661 0.000 1.275 143 E HN 0.424 nan 8.360 nan 0.000 0.451 144 K N 1.430 121.695 120.400 -0.225 0.000 2.312 144 K HA 0.087 4.409 4.320 0.005 0.000 0.287 144 K C 0.138 176.775 176.600 0.063 0.000 1.062 144 K CA -0.106 56.038 56.287 -0.239 0.000 0.934 144 K CB 0.556 32.897 32.500 -0.265 0.000 1.027 144 K HN 0.504 nan 8.250 nan 0.000 0.478 145 Y N 2.835 123.195 120.300 0.099 0.000 2.165 145 Y HA -0.308 4.245 4.550 0.005 0.000 0.286 145 Y C 2.223 178.198 175.900 0.125 0.000 1.155 145 Y CA 2.363 60.651 58.100 0.313 0.000 1.164 145 Y CB -0.070 38.576 38.460 0.310 0.000 0.978 145 Y HN 0.689 nan 8.280 nan 0.000 0.513 146 S N -0.831 114.901 115.700 0.053 0.000 2.507 146 S HA -0.137 4.335 4.470 0.005 0.000 0.235 146 S C 1.490 176.090 174.600 0.001 0.000 0.988 146 S CA 1.169 59.379 58.200 0.017 0.000 0.944 146 S CB -0.436 62.802 63.200 0.064 0.000 0.762 146 S HN 0.657 nan 8.310 nan 0.000 0.526 147 E N 0.420 120.602 120.200 -0.030 0.000 2.435 147 E HA 0.092 4.445 4.350 0.005 0.000 0.195 147 E C 1.563 178.109 176.600 -0.090 0.000 1.029 147 E CA 0.312 56.698 56.400 -0.023 0.000 0.865 147 E CB 0.200 29.899 29.700 -0.003 0.000 0.833 147 E HN 0.367 nan 8.360 nan 0.000 0.510 148 K N -0.623 119.668 120.400 -0.181 0.000 2.344 148 K HA 0.173 4.496 4.320 0.005 0.000 0.200 148 K C 0.617 176.915 176.600 -0.504 0.000 1.132 148 K CA 0.481 56.615 56.287 -0.256 0.000 0.935 148 K CB 0.840 33.265 32.500 -0.125 0.000 1.089 148 K HN 0.046 nan 8.250 nan 0.000 0.496 149 C N -0.107 118.733 119.300 -0.766 0.000 2.994 149 C HA 0.464 4.927 4.460 0.005 0.000 0.305 149 C C 0.553 175.155 174.990 -0.646 0.000 1.251 149 C CA -0.901 57.647 59.018 -0.782 0.000 1.478 149 C CB 1.022 28.339 27.740 -0.705 0.000 1.922 149 C HN 0.463 nan 8.230 nan 0.000 0.472 150 H N -0.402 118.506 119.070 -0.270 0.000 2.487 150 H HA 0.203 4.762 4.556 0.005 0.000 0.290 150 H C -0.018 175.151 175.328 -0.265 0.000 1.081 150 H CA -0.224 55.691 56.048 -0.222 0.000 1.116 150 H CB 0.244 29.910 29.762 -0.161 0.000 1.560 150 H HN 0.831 nan 8.280 nan 0.000 0.548 151 D N -1.105 119.229 120.400 -0.110 0.000 2.595 151 D HA 0.108 4.751 4.640 0.005 0.000 0.268 151 D C -0.135 175.959 176.300 -0.343 0.000 1.181 151 D CA -0.883 53.001 54.000 -0.193 0.000 1.085 151 D CB 0.391 41.184 40.800 -0.011 0.000 1.186 151 D HN 0.009 nan 8.370 nan 0.000 0.621 152 F N -0.820 119.194 119.950 0.107 0.000 2.850 152 F HA 0.250 4.780 4.527 0.005 0.000 0.329 152 F C 0.373 176.145 175.800 -0.046 0.000 1.182 152 F CA -0.698 57.334 58.000 0.054 0.000 1.270 152 F CB 0.380 39.402 39.000 0.037 0.000 0.979 152 F HN -0.087 nan 8.300 nan 0.000 0.506 153 Q N 1.060 120.860 119.800 0.001 0.000 2.354 153 Q HA 0.441 4.784 4.340 0.005 0.000 0.244 153 Q C 0.302 176.067 176.000 -0.392 0.000 0.969 153 Q CA 0.007 55.726 55.803 -0.140 0.000 0.885 153 Q CB 2.287 30.925 28.738 -0.167 0.000 1.241 153 Q HN 0.547 nan 8.270 nan 0.000 0.461 154 C N -1.681 117.438 119.300 -0.301 0.000 3.311 154 C HA 1.008 5.471 4.460 0.005 0.000 0.366 154 C C -1.139 173.747 174.990 -0.173 0.000 1.694 154 C CA -0.579 58.195 59.018 -0.406 0.000 1.244 154 C CB 1.254 28.804 27.740 -0.317 0.000 2.038 154 C HN 0.938 nan 8.230 nan 0.000 0.436 155 A N -0.413 122.393 122.820 -0.023 0.000 2.594 155 A HA 0.822 5.145 4.320 0.005 0.000 0.295 155 A C 0.065 177.864 177.584 0.358 0.000 1.071 155 A CA 0.053 52.148 52.037 0.097 0.000 0.685 155 A CB 0.521 19.479 19.000 -0.070 0.000 1.285 155 A HN 2.147 nan 8.150 nan 0.000 0.405 156 L N -1.545 119.950 121.223 0.453 0.000 2.824 156 L HA -0.291 4.052 4.340 0.005 0.000 0.395 156 L C -0.033 177.167 176.870 0.550 0.000 1.064 156 L CA 2.015 57.164 54.840 0.516 0.000 3.242 156 L CB -1.624 40.702 42.059 0.445 0.000 0.821 156 L HN 1.430 nan 8.230 nan 0.000 0.792 157 L N -3.534 117.930 121.223 0.401 0.000 2.612 157 L HA 0.956 5.299 4.340 0.005 0.000 0.256 157 L C -0.993 175.995 176.870 0.197 0.000 0.949 157 L CA 0.126 55.116 54.840 0.250 0.000 0.867 157 L CB 2.066 44.266 42.059 0.235 0.000 1.417 157 L HN 0.158 nan 8.230 nan 0.000 0.414 158 A N 1.789 124.669 122.820 0.101 0.000 2.517 158 A HA 0.840 5.163 4.320 0.005 0.000 0.297 158 A C -1.607 176.024 177.584 0.079 0.000 1.050 158 A CA -0.557 51.533 52.037 0.089 0.000 0.694 158 A CB 1.509 20.525 19.000 0.027 0.000 1.277 158 A HN 0.852 nan 8.150 nan 0.000 0.400 159 N N 0.809 119.570 118.700 0.102 0.000 2.442 159 N HA 0.671 5.414 4.740 0.005 0.000 0.274 159 N C -1.326 174.215 175.510 0.052 0.000 1.002 159 N CA -0.248 52.866 53.050 0.107 0.000 0.910 159 N CB 1.749 40.364 38.487 0.213 0.000 1.244 159 N HN 0.553 nan 8.380 nan 0.000 0.492 160 L N 1.942 123.197 121.223 0.053 0.000 2.408 160 L HA 0.570 4.912 4.340 0.005 0.000 0.268 160 L C -1.296 175.627 176.870 0.088 0.000 0.986 160 L CA -0.997 53.862 54.840 0.033 0.000 0.820 160 L CB 1.766 43.811 42.059 -0.024 0.000 1.303 160 L HN 0.446 nan 8.230 nan 0.000 0.411 161 F N 2.770 122.673 119.950 -0.078 0.000 2.426 161 F HA 0.781 5.311 4.527 0.005 0.000 0.348 161 F C -0.205 175.527 175.800 -0.113 0.000 1.124 161 F CA -0.531 57.424 58.000 -0.074 0.000 1.008 161 F CB 1.267 40.234 39.000 -0.054 0.000 1.139 161 F HN 0.459 nan 8.300 nan 0.000 0.452 162 A N 4.392 126.795 122.820 -0.694 0.000 2.350 162 A HA 0.858 5.181 4.320 0.005 0.000 0.324 162 A C -0.820 176.364 177.584 -0.666 0.000 1.118 162 A CA 0.109 51.813 52.037 -0.554 0.000 0.783 162 A CB 1.206 20.022 19.000 -0.306 0.000 1.236 162 A HN 1.101 nan 8.150 nan 0.000 0.457 163 S N 0.566 116.039 115.700 -0.378 0.000 2.727 163 S HA 0.439 4.912 4.470 0.005 0.000 0.278 163 S C -0.067 174.511 174.600 -0.038 0.000 1.186 163 S CA -0.390 57.683 58.200 -0.212 0.000 0.836 163 S CB 0.705 63.806 63.200 -0.164 0.000 1.186 163 S HN 0.574 nan 8.310 nan 0.000 0.499 164 E N 0.100 120.300 120.200 0.000 0.000 2.502 164 E HA 0.260 4.613 4.350 0.005 0.000 0.194 164 E C 1.116 177.745 176.600 0.048 0.000 1.062 164 E CA 0.372 56.785 56.400 0.021 0.000 0.867 164 E CB -0.346 29.358 29.700 0.008 0.000 0.888 164 E HN 1.154 nan 8.360 nan 0.000 0.510 165 G N 1.988 110.845 108.800 0.096 0.000 2.179 165 G HA2 -0.339 3.624 3.960 0.005 0.000 0.257 165 G HA3 -0.339 3.624 3.960 0.005 0.000 0.257 165 G C -0.009 174.877 174.900 -0.023 0.000 1.010 165 G CA 0.258 45.380 45.100 0.035 0.000 0.736 165 G HN 0.272 nan 8.290 nan 0.000 0.513 166 Q N 0.144 119.951 119.800 0.012 0.000 2.260 166 Q HA 0.457 4.800 4.340 0.005 0.000 0.242 166 Q C -2.179 173.819 176.000 -0.004 0.000 0.932 166 Q CA -1.882 53.919 55.803 -0.003 0.000 0.891 166 Q CB 1.090 29.833 28.738 0.007 0.000 1.222 166 Q HN 0.208 nan 8.270 nan 0.000 0.453 167 P HA 0.234 nan 4.420 nan 0.000 0.271 167 P C -0.392 176.904 177.300 -0.007 0.000 1.233 167 P CA 0.085 63.170 63.100 -0.024 0.000 0.789 167 P CB 0.642 32.324 31.700 -0.031 0.000 0.951 168 G N -0.304 108.491 108.800 -0.007 0.000 2.356 168 G HA2 0.150 4.112 3.960 0.005 0.000 0.288 168 G HA3 0.150 4.112 3.960 0.005 0.000 0.288 168 G C -1.646 173.262 174.900 0.013 0.000 1.302 168 G CA -0.813 44.291 45.100 0.007 0.000 0.887 168 G HN 0.281 nan 8.290 nan 0.000 0.521 169 K N 0.290 120.704 120.400 0.024 0.000 2.298 169 K HA 0.575 4.898 4.320 0.005 0.000 0.280 169 K C 0.501 177.132 176.600 0.051 0.000 1.032 169 K CA -0.111 56.196 56.287 0.034 0.000 0.958 169 K CB 1.186 33.705 32.500 0.031 0.000 0.978 169 K HN 1.426 nan 8.250 nan 0.000 0.472 170 V N -0.528 119.427 119.914 0.068 0.000 3.130 170 V HA 0.545 4.668 4.120 0.005 0.000 0.310 170 V C -0.137 176.022 176.094 0.108 0.000 1.158 170 V CA -1.270 61.089 62.300 0.097 0.000 1.029 170 V CB 1.677 33.572 31.823 0.120 0.000 1.057 170 V HN 0.570 nan 8.190 nan 0.000 0.436 171 I N 2.200 122.839 120.570 0.114 0.000 2.322 171 I HA 0.352 4.525 4.170 0.005 0.000 0.292 171 I C 0.456 176.618 176.117 0.075 0.000 1.060 171 I CA 0.249 61.614 61.300 0.108 0.000 1.309 171 I CB 0.773 38.854 38.000 0.136 0.000 1.415 171 I HN 0.830 nan 8.210 nan 0.000 0.492 172 E N 6.709 126.930 120.200 0.035 0.000 2.200 172 E HA 0.396 4.749 4.350 0.005 0.000 0.283 172 E C -1.394 175.152 176.600 -0.089 0.000 1.015 172 E CA -0.566 55.754 56.400 -0.132 0.000 0.819 172 E CB 1.387 31.060 29.700 -0.046 0.000 1.081 172 E HN 0.350 nan 8.360 nan 0.000 0.397 173 V N 5.546 125.383 119.914 -0.128 0.000 2.409 173 V HA 0.317 4.439 4.120 0.005 0.000 0.291 173 V C -0.430 175.628 176.094 -0.059 0.000 1.020 173 V CA -0.737 61.576 62.300 0.022 0.000 0.848 173 V CB 1.559 33.547 31.823 0.277 0.000 0.990 173 V HN 0.632 nan 8.190 nan 0.000 0.430 174 K N 3.745 124.104 120.400 -0.070 0.000 2.394 174 K HA 0.826 5.149 4.320 0.005 0.000 0.260 174 K C -0.614 175.895 176.600 -0.151 0.000 0.967 174 K CA -0.361 55.856 56.287 -0.116 0.000 0.855 174 K CB 2.214 34.663 32.500 -0.085 0.000 1.101 174 K HN 0.774 nan 8.250 nan 0.000 0.433 175 A N 2.107 124.756 122.820 -0.285 0.000 2.375 175 A HA 0.541 4.864 4.320 0.005 0.000 0.295 175 A C -1.033 176.320 177.584 -0.385 0.000 1.066 175 A CA -0.787 50.966 52.037 -0.472 0.000 0.722 175 A CB 1.049 19.462 19.000 -0.977 0.000 1.206 175 A HN 0.377 nan 8.150 nan 0.000 0.435 176 K N 0.997 121.325 120.400 -0.120 0.000 2.426 176 K HA 0.805 5.128 4.320 0.005 0.000 0.251 176 K C -0.228 176.514 176.600 0.236 0.000 0.941 176 K CA -0.743 55.566 56.287 0.036 0.000 0.808 176 K CB 2.084 34.576 32.500 -0.013 0.000 1.265 176 K HN 1.333 nan 8.250 nan 0.000 0.432 177 R N 1.229 121.877 120.500 0.246 0.000 2.233 177 R HA -0.161 4.182 4.340 0.005 0.000 0.355 177 R C -0.593 175.852 176.300 0.242 0.000 1.099 177 R CA 0.186 56.403 56.100 0.194 0.000 0.867 177 R CB -0.571 29.794 30.300 0.108 0.000 2.603 177 R HN 0.733 nan 8.270 nan 0.000 0.487 178 R N 2.603 123.188 120.500 0.143 0.000 2.401 178 R HA 0.092 4.434 4.340 0.005 0.000 0.299 178 R C 1.132 177.320 176.300 -0.188 0.000 1.064 178 R CA 0.880 56.824 56.100 -0.260 0.000 1.000 178 R CB 0.639 30.768 30.300 -0.285 0.000 0.973 178 R HN 0.588 nan 8.270 nan 0.000 0.438 179 T N 0.171 114.580 114.554 -0.241 0.000 2.985 179 T HA 0.289 4.641 4.350 0.005 0.000 0.254 179 T C 0.724 175.337 174.700 -0.145 0.000 1.021 179 T CA 0.064 62.085 62.100 -0.131 0.000 0.957 179 T CB 0.811 69.638 68.868 -0.069 0.000 1.047 179 T HN 0.538 nan 8.240 nan 0.000 0.511 180 G N 1.650 110.318 108.800 -0.220 0.000 2.788 180 G HA2 0.602 4.564 3.960 0.005 0.000 0.293 180 G HA3 0.602 4.564 3.960 0.005 0.000 0.293 180 G C -2.205 172.590 174.900 -0.176 0.000 1.305 180 G CA -1.648 43.351 45.100 -0.169 0.000 1.005 180 G HN -0.081 nan 8.290 nan 0.000 0.496 181 P HA 0.135 nan 4.420 nan 0.000 0.240 181 P C 0.463 177.695 177.300 -0.113 0.000 1.190 181 P CA 0.117 63.143 63.100 -0.123 0.000 0.781 181 P CB 0.346 31.989 31.700 -0.095 0.000 0.931 182 L N 1.175 122.336 121.223 -0.103 0.000 2.395 182 L HA 0.179 4.522 4.340 0.005 0.000 0.269 182 L C 1.132 177.995 176.870 -0.011 0.000 1.133 182 L CA -0.878 53.931 54.840 -0.051 0.000 0.812 182 L CB -0.040 41.992 42.059 -0.045 0.000 1.125 182 L HN -0.027 nan 8.230 nan 0.000 0.452 183 N N 0.816 119.563 118.700 0.079 0.000 2.354 183 N HA -0.079 4.663 4.740 0.005 0.000 0.246 183 N C 0.625 176.244 175.510 0.182 0.000 1.285 183 N CA -0.165 53.012 53.050 0.212 0.000 0.925 183 N CB 0.342 39.010 38.487 0.301 0.000 1.174 183 N HN 0.518 nan 8.380 nan 0.000 0.478 184 F N 0.906 120.829 119.950 -0.045 0.000 2.126 184 F HA -0.128 4.402 4.527 0.005 0.000 0.299 184 F C 1.737 177.272 175.800 -0.442 0.000 1.096 184 F CA 1.301 59.046 58.000 -0.424 0.000 1.255 184 F CB -0.476 37.701 39.000 -1.373 0.000 0.997 184 F HN 0.300 nan 8.300 nan 0.000 0.479 185 V N -0.546 119.098 119.914 -0.451 0.000 2.379 185 V HA -0.251 3.871 4.120 0.005 0.000 0.245 185 V C 2.303 178.023 176.094 -0.623 0.000 1.044 185 V CA 2.228 64.069 62.300 -0.764 0.000 1.036 185 V CB -1.145 30.446 31.823 -0.388 0.000 0.664 185 V HN 0.367 nan 8.190 nan 0.000 0.453 186 T N -1.019 113.388 114.554 -0.245 0.000 2.746 186 T HA -0.267 4.086 4.350 0.005 0.000 0.267 186 T C 1.986 176.588 174.700 -0.162 0.000 1.039 186 T CA 1.758 63.772 62.100 -0.145 0.000 1.142 186 T CB -0.655 68.202 68.868 -0.019 0.000 0.866 186 T HN 0.600 nan 8.240 nan 0.000 0.444 187 C N 1.480 120.688 119.300 -0.153 0.000 2.413 187 C HA -0.089 4.374 4.460 0.005 0.000 0.277 187 C C 2.711 177.597 174.990 -0.173 0.000 1.228 187 C CA 1.014 59.969 59.018 -0.104 0.000 1.731 187 C CB -1.255 26.494 27.740 0.015 0.000 2.042 187 C HN 0.552 nan 8.230 nan 0.000 0.468 188 M N -0.353 119.023 119.600 -0.374 0.000 2.132 188 M HA -0.119 4.364 4.480 0.005 0.000 0.263 188 M C 2.569 178.768 176.300 -0.169 0.000 1.065 188 M CA 1.779 56.869 55.300 -0.350 0.000 1.122 188 M CB -0.685 31.526 32.600 -0.647 0.000 1.365 188 M HN 0.420 nan 8.290 nan 0.000 0.411 189 R N 0.751 121.099 120.500 -0.253 0.000 2.073 189 R HA -0.150 4.193 4.340 0.005 0.000 0.234 189 R C 1.828 178.156 176.300 0.047 0.000 1.134 189 R CA 1.700 57.808 56.100 0.014 0.000 0.952 189 R CB -0.088 30.205 30.300 -0.012 0.000 0.850 189 R HN 0.442 nan 8.270 nan 0.000 0.433 190 E N -0.874 119.324 120.200 -0.003 0.000 2.152 190 E HA -0.105 4.248 4.350 0.005 0.000 0.192 190 E C 1.833 178.459 176.600 0.042 0.000 0.983 190 E CA 1.489 57.905 56.400 0.027 0.000 0.818 190 E CB 0.061 29.766 29.700 0.008 0.000 0.758 190 E HN 0.367 nan 8.360 nan 0.000 0.467 191 T N 1.661 116.229 114.554 0.025 0.000 2.746 191 T HA -0.130 4.223 4.350 0.005 0.000 0.267 191 T C 1.964 176.725 174.700 0.103 0.000 1.039 191 T CA 0.882 63.008 62.100 0.042 0.000 1.142 191 T CB -0.164 68.711 68.868 0.011 0.000 0.866 191 T HN 0.084 nan 8.240 nan 0.000 0.444 192 L N 0.603 121.910 121.223 0.140 0.000 2.056 192 L HA -0.062 4.281 4.340 0.005 0.000 0.207 192 L C 2.774 179.824 176.870 0.299 0.000 1.078 192 L CA 1.371 56.377 54.840 0.277 0.000 0.749 192 L CB -0.506 41.692 42.059 0.232 0.000 0.901 192 L HN 0.318 nan 8.230 nan 0.000 0.433 193 E N 0.681 120.994 120.200 0.189 0.000 2.058 193 E HA -0.293 4.060 4.350 0.005 0.000 0.194 193 E C 2.253 178.927 176.600 0.124 0.000 0.997 193 E CA 1.393 57.887 56.400 0.156 0.000 0.801 193 E CB 0.069 29.835 29.700 0.111 0.000 0.746 193 E HN 0.291 nan 8.360 nan 0.000 0.450 194 K N -0.637 119.821 120.400 0.098 0.000 2.057 194 K HA -0.239 4.084 4.320 0.005 0.000 0.207 194 K C 2.200 178.822 176.600 0.037 0.000 1.049 194 K CA 1.803 58.124 56.287 0.057 0.000 0.931 194 K CB -0.207 32.321 32.500 0.047 0.000 0.714 194 K HN 0.206 nan 8.250 nan 0.000 0.440 195 H N -1.227 117.813 119.070 -0.051 0.000 2.307 195 H HA -0.082 4.477 4.556 0.005 0.000 0.303 195 H C 1.310 176.481 175.328 -0.262 0.000 1.073 195 H CA 2.060 57.983 56.048 -0.208 0.000 1.338 195 H CB 0.047 29.589 29.762 -0.366 0.000 1.389 195 H HN 0.197 nan 8.280 nan 0.000 0.503 196 Y N -0.214 120.144 120.300 0.096 0.000 2.503 196 Y HA 0.161 4.714 4.550 0.005 0.000 0.278 196 Y C 2.132 178.021 175.900 -0.018 0.000 1.111 196 Y CA 0.570 58.693 58.100 0.039 0.000 1.270 196 Y CB -0.067 38.481 38.460 0.147 0.000 1.063 196 Y HN 0.517 nan 8.280 nan 0.000 0.548 197 G N 1.915 110.791 108.800 0.127 0.000 2.672 197 G HA2 -0.500 3.463 3.960 0.005 0.000 0.332 197 G HA3 -0.500 3.463 3.960 0.005 0.000 0.332 197 G C 1.275 176.217 174.900 0.069 0.000 1.213 197 G CA 0.923 46.061 45.100 0.064 0.000 0.980 197 G HN 0.520 nan 8.290 nan 0.000 0.548 198 N N 1.243 119.960 118.700 0.029 0.000 2.550 198 N HA -0.025 4.718 4.740 0.005 0.000 0.186 198 N C 0.419 175.940 175.510 0.018 0.000 1.110 198 N CA 0.874 53.932 53.050 0.014 0.000 0.912 198 N CB 0.043 38.523 38.487 -0.011 0.000 0.968 198 N HN 0.564 nan 8.380 nan 0.000 0.448 199 K N 2.253 122.671 120.400 0.031 0.000 2.263 199 K HA 0.307 4.630 4.320 0.005 0.000 0.282 199 K C -2.481 174.199 176.600 0.133 0.000 1.089 199 K CA -1.782 54.515 56.287 0.017 0.000 0.907 199 K CB 1.278 33.664 32.500 -0.190 0.000 1.148 199 K HN 0.113 nan 8.250 nan 0.000 0.470 200 P HA 0.150 nan 4.420 nan 0.000 0.276 200 P C -0.547 176.977 177.300 0.373 0.000 1.230 200 P CA -0.204 63.085 63.100 0.315 0.000 0.776 200 P CB 0.685 32.625 31.700 0.400 0.000 0.888 201 I N 2.132 122.804 120.570 0.170 0.000 2.433 201 I HA 0.498 4.671 4.170 0.005 0.000 0.292 201 I C 0.786 176.621 176.117 -0.469 0.000 1.001 201 I CA -0.423 60.784 61.300 -0.155 0.000 1.119 201 I CB 1.537 39.417 38.000 -0.200 0.000 1.289 201 I HN 0.377 nan 8.210 nan 0.000 0.438 202 G N 5.610 113.668 108.800 -1.236 0.000 2.416 202 G HA2 0.746 4.709 3.960 0.005 0.000 0.329 202 G HA3 0.746 4.709 3.960 0.005 0.000 0.329 202 G C -1.108 173.292 174.900 -0.833 0.000 1.173 202 G CA -0.548 43.792 45.100 -1.266 0.000 0.929 202 G HN 0.547 nan 8.290 nan 0.000 0.475 203 M N 1.792 120.891 119.600 -0.836 0.000 2.421 203 M HA 0.686 5.169 4.480 0.005 0.000 0.287 203 M C -0.285 175.430 176.300 -0.973 0.000 1.183 203 M CA -0.238 54.493 55.300 -0.949 0.000 0.916 203 M CB 2.284 34.087 32.600 -1.328 0.000 1.701 203 M HN 0.911 nan 8.290 nan 0.000 0.470 204 G N 0.793 109.076 108.800 -0.862 0.000 2.682 204 G HA2 0.856 4.818 3.960 0.005 0.000 0.303 204 G HA3 0.856 4.818 3.960 0.005 0.000 0.303 204 G C -0.721 173.672 174.900 -0.844 0.000 1.341 204 G CA -0.090 44.503 45.100 -0.844 0.000 0.784 204 G HN 1.359 nan 8.290 nan 0.000 0.497 205 G N -1.873 106.599 108.800 -0.546 0.000 2.217 205 G HA2 0.512 4.474 3.960 0.005 0.000 0.126 205 G HA3 0.512 4.474 3.960 0.005 0.000 0.126 205 G C -0.497 174.517 174.900 0.190 0.000 1.293 205 G CA 1.045 46.075 45.100 -0.118 0.000 1.219 205 G HN 1.891 nan 8.290 nan 0.000 0.477 206 T N -0.196 114.476 114.554 0.196 0.000 2.889 206 T HA 0.740 5.093 4.350 0.005 0.000 0.315 206 T C -1.780 173.085 174.700 0.275 0.000 1.291 206 T CA 0.251 62.524 62.100 0.288 0.000 1.028 206 T CB 1.282 70.411 68.868 0.435 0.000 1.235 206 T HN 1.786 nan 8.240 nan 0.000 0.491 207 F N 1.891 121.994 119.950 0.256 0.000 2.613 207 F HA 0.849 5.379 4.527 0.005 0.000 0.310 207 F C -1.703 174.176 175.800 0.133 0.000 1.085 207 F CA -1.452 56.667 58.000 0.198 0.000 0.945 207 F CB 0.986 40.199 39.000 0.356 0.000 1.298 207 F HN 0.445 nan 8.300 nan 0.000 0.455 208 I N 3.330 124.050 120.570 0.249 0.000 2.377 208 I HA 0.373 4.546 4.170 0.005 0.000 0.293 208 I C -0.480 175.679 176.117 0.070 0.000 0.987 208 I CA -0.734 60.566 61.300 0.001 0.000 1.185 208 I CB 1.732 39.663 38.000 -0.115 0.000 1.341 208 I HN 0.528 nan 8.210 nan 0.000 0.455 209 I N 6.450 126.993 120.570 -0.044 0.000 2.308 209 I HA 0.121 4.294 4.170 0.005 0.000 0.293 209 I C 1.005 177.002 176.117 -0.201 0.000 1.078 209 I CA 0.040 61.229 61.300 -0.185 0.000 1.292 209 I CB 0.670 38.549 38.000 -0.201 0.000 1.423 209 I HN 0.731 nan 8.210 nan 0.000 0.493 210 Q N 4.275 123.947 119.800 -0.213 0.000 2.212 210 Q HA 0.121 4.464 4.340 0.005 0.000 0.199 210 Q C 0.061 175.970 176.000 -0.152 0.000 0.950 210 Q CA 0.830 56.535 55.803 -0.163 0.000 0.863 210 Q CB 0.437 29.089 28.738 -0.143 0.000 0.944 210 Q HN 0.450 nan 8.270 nan 0.000 0.465 211 K N -0.503 119.788 120.400 -0.181 0.000 2.502 211 K HA 0.585 4.908 4.320 0.005 0.000 0.257 211 K C -0.309 176.197 176.600 -0.156 0.000 0.938 211 K CA 0.141 56.342 56.287 -0.143 0.000 0.819 211 K CB 2.247 34.676 32.500 -0.118 0.000 1.333 211 K HN 0.233 nan 8.250 nan 0.000 0.434 212 G N 1.624 110.361 108.800 -0.105 0.000 2.498 212 G HA2 -0.132 3.831 3.960 0.005 0.000 0.651 212 G HA3 -0.132 3.831 3.960 0.005 0.000 0.651 212 G C -1.393 173.477 174.900 -0.049 0.000 1.284 212 G CA -0.871 44.185 45.100 -0.074 0.000 0.950 212 G HN 0.418 nan 8.290 nan 0.000 0.511 213 K N -1.119 119.279 120.400 -0.004 0.000 2.400 213 K HA 0.805 5.128 4.320 0.005 0.000 0.246 213 K C -0.180 176.465 176.600 0.076 0.000 0.995 213 K CA -0.568 55.736 56.287 0.029 0.000 0.840 213 K CB 2.732 35.259 32.500 0.046 0.000 1.293 213 K HN 1.406 nan 8.250 nan 0.000 0.445 214 V N -2.093 117.874 119.914 0.087 0.000 3.007 214 V HA 0.526 4.649 4.120 0.005 0.000 0.311 214 V C -0.974 175.189 176.094 0.116 0.000 1.120 214 V CA -1.069 61.306 62.300 0.125 0.000 0.980 214 V CB 1.802 33.706 31.823 0.135 0.000 1.033 214 V HN 0.716 nan 8.190 nan 0.000 0.429 215 K N 2.213 122.633 120.400 0.033 0.000 2.258 215 K HA 0.673 4.996 4.320 0.005 0.000 0.284 215 K C -0.018 176.669 176.600 0.146 0.000 1.051 215 K CA 0.232 56.512 56.287 -0.012 0.000 0.923 215 K CB 1.084 33.353 32.500 -0.384 0.000 1.046 215 K HN 1.213 nan 8.250 nan 0.000 0.474 216 S N 3.025 118.938 115.700 0.356 0.000 2.704 216 S HA 0.518 4.991 4.470 0.005 0.000 0.296 216 S C -0.919 173.992 174.600 0.518 0.000 1.138 216 S CA -0.936 57.585 58.200 0.535 0.000 0.875 216 S CB 1.316 64.884 63.200 0.613 0.000 1.151 216 S HN 0.870 nan 8.310 nan 0.000 0.500 217 H N -1.149 118.148 119.070 0.378 0.000 2.985 217 H HA 0.760 5.319 4.556 0.005 0.000 0.360 217 H C -1.746 173.630 175.328 0.079 0.000 1.221 217 H CA -1.298 54.777 56.048 0.045 0.000 1.121 217 H CB 1.311 30.756 29.762 -0.529 0.000 1.854 217 H HN 0.654 nan 8.280 nan 0.000 0.551 218 I N 2.306 123.059 120.570 0.304 0.000 2.569 218 I HA 0.187 4.360 4.170 0.005 0.000 0.290 218 I C 0.080 176.251 176.117 0.090 0.000 1.088 218 I CA -0.866 60.549 61.300 0.192 0.000 1.047 218 I CB 2.476 40.543 38.000 0.111 0.000 1.237 218 I HN 0.452 nan 8.210 nan 0.000 0.421 219 M N 6.924 126.552 119.600 0.046 0.000 2.252 219 M HA 0.166 4.648 4.480 0.005 0.000 0.333 219 M C -2.137 173.958 176.300 -0.341 0.000 1.111 219 M CA -1.008 54.133 55.300 -0.265 0.000 1.140 219 M CB 0.099 32.657 32.600 -0.070 0.000 1.538 219 M HN 0.228 nan 8.290 nan 0.000 0.448 220 P HA 0.067 nan 4.420 nan 0.000 0.272 220 P C -0.380 176.778 177.300 -0.236 0.000 1.240 220 P CA -0.070 62.784 63.100 -0.409 0.000 0.791 220 P CB 0.410 31.821 31.700 -0.482 0.000 0.978 221 A N 1.093 123.831 122.820 -0.136 0.000 2.015 221 A HA -0.113 4.210 4.320 0.005 0.000 0.219 221 A C 0.803 178.358 177.584 -0.049 0.000 1.163 221 A CA 1.403 53.422 52.037 -0.029 0.000 0.646 221 A CB -0.730 18.263 19.000 -0.011 0.000 0.806 221 A HN 0.629 nan 8.150 nan 0.000 0.448 222 E N -1.294 118.888 120.200 -0.029 0.000 2.191 222 E HA 0.536 4.889 4.350 0.005 0.000 0.274 222 E C -0.961 175.712 176.600 0.122 0.000 0.948 222 E CA -0.722 55.679 56.400 0.002 0.000 0.802 222 E CB 0.972 30.729 29.700 0.095 0.000 1.137 222 E HN 0.302 nan 8.360 nan 0.000 0.397 223 F N 1.078 121.174 119.950 0.242 0.000 2.545 223 F HA 0.022 4.551 4.527 0.003 0.000 0.348 223 F C 1.382 177.310 175.800 0.213 0.000 1.163 223 F CA 0.069 58.218 58.000 0.250 0.000 1.331 223 F CB 0.527 39.533 39.000 0.011 0.000 1.138 223 F HN 0.231 nan 8.300 nan 0.000 0.602 224 S N 0.784 116.602 115.700 0.197 0.000 2.549 224 S HA 0.034 4.507 4.470 0.005 0.000 0.286 224 S C 1.200 175.815 174.600 0.025 0.000 1.314 224 S CA -0.119 58.063 58.200 -0.030 0.000 1.062 224 S CB 0.332 63.175 63.200 -0.595 0.000 0.865 224 S HN 0.753 nan 8.310 nan 0.000 0.498 225 S N 3.164 118.904 115.700 0.066 0.000 2.522 225 S HA 0.042 4.515 4.470 0.005 0.000 0.227 225 S C 0.884 175.485 174.600 0.002 0.000 0.986 225 S CA 0.139 58.367 58.200 0.046 0.000 0.929 225 S CB -1.161 62.079 63.200 0.066 0.000 0.769 225 S HN 0.882 nan 8.310 nan 0.000 0.529 226 C N -0.504 118.777 119.300 -0.031 0.000 2.779 226 C HA 0.835 5.298 4.460 0.005 0.000 0.314 226 C C -3.184 171.747 174.990 -0.098 0.000 1.231 226 C CA -2.851 56.138 59.018 -0.049 0.000 1.652 226 C CB 0.872 28.595 27.740 -0.030 0.000 2.198 226 C HN 0.103 nan 8.230 nan 0.000 0.483 227 P HA 0.304 nan 4.420 nan 0.000 0.268 227 P C -0.924 176.299 177.300 -0.129 0.000 1.204 227 P CA 0.277 63.311 63.100 -0.111 0.000 0.768 227 P CB 0.234 31.886 31.700 -0.081 0.000 0.842 228 L N 3.857 124.977 121.223 -0.172 0.000 2.272 228 L HA 0.306 4.649 4.340 0.005 0.000 0.284 228 L C 0.969 177.754 176.870 -0.142 0.000 1.045 228 L CA -0.198 54.544 54.840 -0.163 0.000 0.842 228 L CB 0.450 42.362 42.059 -0.244 0.000 1.224 228 L HN 0.282 nan 8.230 nan 0.000 0.430 229 N N 0.497 119.132 118.700 -0.108 0.000 2.254 229 N HA 0.037 4.780 4.740 0.005 0.000 0.190 229 N C 0.153 175.604 175.510 -0.098 0.000 1.107 229 N CA 0.105 53.084 53.050 -0.118 0.000 0.869 229 N CB 0.784 39.221 38.487 -0.084 0.000 0.983 229 N HN 0.638 nan 8.380 nan 0.000 0.487 230 S N -1.487 114.178 115.700 -0.059 0.000 2.618 230 S HA 0.401 4.874 4.470 0.005 0.000 0.277 230 S C 0.038 174.643 174.600 0.008 0.000 1.138 230 S CA -0.709 57.476 58.200 -0.024 0.000 0.844 230 S CB 1.943 65.139 63.200 -0.008 0.000 1.127 230 S HN -0.264 nan 8.310 nan 0.000 0.474 231 D N 0.944 121.365 120.400 0.035 0.000 2.144 231 D HA -0.097 4.546 4.640 0.005 0.000 0.199 231 D C 1.668 178.014 176.300 0.077 0.000 0.984 231 D CA 1.323 55.365 54.000 0.070 0.000 0.834 231 D CB -0.103 40.747 40.800 0.083 0.000 0.955 231 D HN 0.740 nan 8.370 nan 0.000 0.465 232 E N 0.901 121.133 120.200 0.053 0.000 2.085 232 E HA -0.212 4.141 4.350 0.005 0.000 0.194 232 E C 1.601 178.239 176.600 0.064 0.000 0.994 232 E CA 1.000 57.431 56.400 0.051 0.000 0.801 232 E CB 0.109 29.827 29.700 0.030 0.000 0.743 232 E HN 0.407 nan 8.360 nan 0.000 0.453 233 E N -0.106 120.123 120.200 0.050 0.000 2.072 233 E HA -0.130 4.223 4.350 0.005 0.000 0.191 233 E C 2.280 178.941 176.600 0.101 0.000 0.985 233 E CA 1.169 57.600 56.400 0.052 0.000 0.801 233 E CB 0.081 29.785 29.700 0.006 0.000 0.750 233 E HN 0.106 nan 8.360 nan 0.000 0.452 234 V N 2.306 122.281 119.914 0.101 0.000 2.287 234 V HA -0.269 3.854 4.120 0.005 0.000 0.248 234 V C 1.815 178.064 176.094 0.258 0.000 1.053 234 V CA 1.780 64.188 62.300 0.180 0.000 1.027 234 V CB -0.515 31.392 31.823 0.140 0.000 0.646 234 V HN 0.275 nan 8.190 nan 0.000 0.447 235 N N -0.028 118.801 118.700 0.214 0.000 2.309 235 N HA -0.119 4.623 4.740 0.005 0.000 0.182 235 N C 1.894 177.565 175.510 0.268 0.000 1.018 235 N CA 1.043 54.270 53.050 0.295 0.000 0.876 235 N CB -0.281 38.339 38.487 0.222 0.000 0.972 235 N HN 0.372 nan 8.380 nan 0.000 0.434 236 K N -0.573 119.935 120.400 0.179 0.000 2.217 236 K HA -0.071 4.252 4.320 0.005 0.000 0.202 236 K C 1.547 178.232 176.600 0.142 0.000 1.051 236 K CA 0.483 56.846 56.287 0.126 0.000 0.952 236 K CB -0.481 32.075 32.500 0.094 0.000 0.736 236 K HN 0.522 nan 8.250 nan 0.000 0.453 237 W N 0.929 122.226 121.300 -0.006 0.000 2.481 237 W HA 0.249 4.911 4.660 0.003 0.000 0.293 237 W C 0.329 176.821 176.519 -0.045 0.000 1.201 237 W CA 0.307 57.643 57.345 -0.014 0.000 1.328 237 W CB -0.105 29.366 29.460 0.019 0.000 1.112 237 W HN 0.031 nan 8.180 nan 0.000 0.546 238 L N 1.822 122.994 121.223 -0.086 0.000 2.483 238 L HA 0.005 4.348 4.340 0.005 0.000 0.275 238 L C 0.474 177.087 176.870 -0.428 0.000 1.220 238 L CA 0.178 54.771 54.840 -0.411 0.000 0.833 238 L CB 0.041 41.735 42.059 -0.609 0.000 1.102 238 L HN -0.046 nan 8.230 nan 0.000 0.490 239 H N 2.430 121.218 119.070 -0.469 0.000 2.519 239 H HA 0.330 4.889 4.556 0.004 0.000 0.316 239 H C -0.870 174.154 175.328 -0.506 0.000 1.065 239 H CA -0.309 55.512 56.048 -0.377 0.000 1.264 239 H CB 1.097 30.704 29.762 -0.258 0.000 1.413 239 H HN 0.274 nan 8.280 nan 0.000 0.465 240 F N 2.664 122.456 119.950 -0.263 0.000 2.458 240 F HA 0.342 4.872 4.527 0.005 0.000 0.330 240 F C -0.370 175.177 175.800 -0.422 0.000 1.082 240 F CA -0.495 57.401 58.000 -0.174 0.000 0.995 240 F CB 1.103 40.026 39.000 -0.128 0.000 1.170 240 F HN 0.423 nan 8.300 nan 0.000 0.478 241 Y N -0.410 120.047 120.300 0.263 0.000 2.581 241 Y HA 0.372 4.925 4.550 0.004 0.000 0.345 241 Y C -0.712 175.287 175.900 0.164 0.000 1.036 241 Y CA -1.328 56.880 58.100 0.179 0.000 1.042 241 Y CB 1.734 40.286 38.460 0.153 0.000 1.289 241 Y HN 0.457 nan 8.280 nan 0.000 0.471 242 E N 2.498 122.874 120.200 0.294 0.000 2.113 242 E HA 0.525 4.878 4.350 0.005 0.000 0.273 242 E C -1.315 175.411 176.600 0.211 0.000 0.924 242 E CA -0.336 56.189 56.400 0.209 0.000 0.764 242 E CB 0.739 30.522 29.700 0.138 0.000 1.104 242 E HN 0.598 nan 8.360 nan 0.000 0.406 243 M N 2.673 122.392 119.600 0.198 0.000 2.705 243 M HA 0.535 5.018 4.480 0.005 0.000 0.311 243 M C -0.187 176.178 176.300 0.108 0.000 1.214 243 M CA -0.626 54.780 55.300 0.177 0.000 0.920 243 M CB 1.945 34.691 32.600 0.244 0.000 1.687 243 M HN 0.393 nan 8.290 nan 0.000 0.481 244 K N 0.616 121.093 120.400 0.128 0.000 2.318 244 K HA 0.879 5.202 4.320 0.005 0.000 0.249 244 K C -0.553 176.077 176.600 0.051 0.000 0.942 244 K CA -0.604 55.708 56.287 0.042 0.000 0.808 244 K CB 1.486 33.964 32.500 -0.037 0.000 1.189 244 K HN 0.880 nan 8.250 nan 0.000 0.428 245 A N 2.722 125.518 122.820 -0.040 0.000 2.466 245 A HA 0.562 4.884 4.320 0.005 0.000 0.238 245 A C -1.991 175.558 177.584 -0.057 0.000 1.074 245 A CA -0.776 51.228 52.037 -0.054 0.000 0.774 245 A CB -0.463 18.470 19.000 -0.111 0.000 1.015 245 A HN 0.643 nan 8.150 nan 0.000 0.498 246 P HA 0.499 nan 4.420 nan 0.000 0.285 246 P C -1.163 176.129 177.300 -0.013 0.000 1.259 246 P CA 0.025 63.106 63.100 -0.032 0.000 0.794 246 P CB 0.749 32.404 31.700 -0.075 0.000 0.940 247 L N 2.669 123.798 121.223 -0.157 0.000 2.365 247 L HA 0.488 4.831 4.340 0.005 0.000 0.273 247 L C -0.298 176.352 176.870 -0.368 0.000 1.000 247 L CA -1.265 53.421 54.840 -0.258 0.000 0.819 247 L CB 2.420 44.257 42.059 -0.370 0.000 1.284 247 L HN 0.050 nan 8.230 nan 0.000 0.418 248 V N 1.749 121.331 119.914 -0.554 0.000 2.350 248 V HA 0.332 4.455 4.120 0.005 0.000 0.276 248 V C -0.184 175.569 176.094 -0.568 0.000 1.028 248 V CA -0.412 61.489 62.300 -0.664 0.000 0.860 248 V CB 1.232 32.416 31.823 -1.065 0.000 0.990 248 V HN 0.818 nan 8.190 nan 0.000 0.453 249 C N 5.997 125.004 119.300 -0.489 0.000 2.435 249 C HA 0.698 5.160 4.460 0.005 0.000 0.333 249 C C 0.050 174.858 174.990 -0.303 0.000 1.202 249 C CA -0.884 57.810 59.018 -0.541 0.000 1.830 249 C CB 1.014 27.925 27.740 -1.381 0.000 2.326 249 C HN 0.761 nan 8.230 nan 0.000 0.507 250 L N 4.450 125.624 121.223 -0.082 0.000 2.417 250 L HA 0.381 4.724 4.340 0.005 0.000 0.259 250 L C -2.431 174.496 176.870 0.095 0.000 1.023 250 L CA -1.203 53.682 54.840 0.074 0.000 0.901 250 L CB 1.118 43.248 42.059 0.118 0.000 1.227 250 L HN 0.430 nan 8.230 nan 0.000 0.454 251 P HA 0.402 nan 4.420 nan 0.000 0.290 251 P C -0.896 176.550 177.300 0.244 0.000 1.275 251 P CA -0.556 62.722 63.100 0.298 0.000 0.841 251 P CB 2.824 34.837 31.700 0.522 0.000 1.042 252 V N 3.837 123.900 119.914 0.247 0.000 2.525 252 V HA 0.573 4.696 4.120 0.005 0.000 0.299 252 V C -0.338 175.909 176.094 0.256 0.000 1.034 252 V CA -0.369 62.020 62.300 0.148 0.000 0.863 252 V CB 0.933 32.832 31.823 0.126 0.000 0.999 252 V HN 0.579 nan 8.190 nan 0.000 0.423 253 F N 3.063 122.996 119.950 -0.029 0.000 2.619 253 F HA 0.959 5.489 4.527 0.005 0.000 0.308 253 F C -1.205 174.570 175.800 -0.041 0.000 1.097 253 F CA -1.235 56.751 58.000 -0.024 0.000 0.953 253 F CB 1.886 40.843 39.000 -0.070 0.000 1.287 253 F HN 0.168 nan 8.300 nan 0.000 0.446 254 V N 1.734 121.752 119.914 0.173 0.000 2.709 254 V HA 0.286 4.409 4.120 0.005 0.000 0.308 254 V C 0.587 176.794 176.094 0.188 0.000 1.062 254 V CA -0.044 62.337 62.300 0.134 0.000 0.901 254 V CB 1.784 33.766 31.823 0.265 0.000 1.003 254 V HN 1.070 nan 8.190 nan 0.000 0.425 255 S N 3.855 119.651 115.700 0.161 0.000 2.406 255 S HA 0.107 4.580 4.470 0.005 0.000 0.228 255 S C 0.809 175.507 174.600 0.165 0.000 1.020 255 S CA 0.544 58.843 58.200 0.166 0.000 0.965 255 S CB 0.183 63.478 63.200 0.158 0.000 0.798 255 S HN 0.693 nan 8.310 nan 0.000 0.488 256 R N 0.204 120.819 120.500 0.193 0.000 2.604 256 R HA 0.269 4.611 4.340 0.005 0.000 0.270 256 R C -2.482 173.923 176.300 0.176 0.000 1.052 256 R CA -0.498 55.694 56.100 0.154 0.000 0.902 256 R CB 1.540 31.909 30.300 0.114 0.000 1.233 256 R HN 0.154 nan 8.270 nan 0.000 0.455 257 D N 4.440 124.919 120.400 0.131 0.000 2.347 257 D HA 0.240 4.883 4.640 0.005 0.000 0.235 257 D C -1.629 174.688 176.300 0.028 0.000 1.149 257 D CA -2.132 51.947 54.000 0.133 0.000 0.850 257 D CB 1.843 42.723 40.800 0.133 0.000 1.061 257 D HN 0.280 nan 8.370 nan 0.000 0.487 258 P HA 0.140 nan 4.420 nan 0.000 0.222 258 P C 0.334 177.521 177.300 -0.188 0.000 1.147 258 P CA 0.573 63.561 63.100 -0.186 0.000 0.790 258 P CB 0.433 31.848 31.700 -0.475 0.000 0.780 259 G N -2.301 106.405 108.800 -0.158 0.000 2.419 259 G HA2 -0.081 3.882 3.960 0.005 0.000 0.228 259 G HA3 -0.081 3.882 3.960 0.005 0.000 0.228 259 G C -0.143 174.447 174.900 -0.518 0.000 1.177 259 G CA -0.635 44.280 45.100 -0.307 0.000 0.876 259 G HN 0.154 nan 8.290 nan 0.000 0.493 260 F N 0.575 120.526 119.950 0.002 0.000 2.775 260 F HA 0.329 4.859 4.527 0.004 0.000 0.313 260 F C 0.973 176.796 175.800 0.038 0.000 1.121 260 F CA -0.257 57.769 58.000 0.044 0.000 1.206 260 F CB 0.937 40.011 39.000 0.123 0.000 1.052 260 F HN 0.210 nan 8.300 nan 0.000 0.524 261 D N 2.187 122.660 120.400 0.122 0.000 2.737 261 D HA -0.208 4.435 4.640 0.005 0.000 0.238 261 D C -0.453 175.909 176.300 0.102 0.000 1.157 261 D CA 0.519 54.563 54.000 0.073 0.000 0.694 261 D CB -0.774 40.038 40.800 0.019 0.000 1.021 261 D HN 0.246 nan 8.370 nan 0.000 0.420 262 L N 0.111 121.422 121.223 0.148 0.000 2.375 262 L HA 0.383 4.725 4.340 0.005 0.000 0.271 262 L C 1.232 178.173 176.870 0.119 0.000 1.107 262 L CA -0.819 54.115 54.840 0.158 0.000 0.806 262 L CB 0.839 43.031 42.059 0.221 0.000 1.146 262 L HN 0.010 nan 8.230 nan 0.000 0.447 263 R N 1.434 122.003 120.500 0.115 0.000 2.248 263 R HA 0.211 4.554 4.340 0.005 0.000 0.328 263 R C 0.654 177.044 176.300 0.150 0.000 1.067 263 R CA 0.039 56.203 56.100 0.108 0.000 0.924 263 R CB 0.393 30.744 30.300 0.085 0.000 1.013 263 R HN 0.609 nan 8.270 nan 0.000 0.454 264 L N 2.807 124.118 121.223 0.147 0.000 2.156 264 L HA -0.013 4.330 4.340 0.005 0.000 0.208 264 L C 0.480 177.473 176.870 0.206 0.000 1.095 264 L CA 1.113 56.056 54.840 0.172 0.000 0.770 264 L CB -0.257 41.889 42.059 0.145 0.000 0.914 264 L HN 0.679 nan 8.230 nan 0.000 0.439 265 E N -1.257 119.061 120.200 0.196 0.000 2.331 265 E HA 0.385 4.738 4.350 0.005 0.000 0.275 265 E C -1.073 175.689 176.600 0.270 0.000 0.895 265 E CA -0.774 55.768 56.400 0.236 0.000 0.753 265 E CB 1.825 31.622 29.700 0.162 0.000 1.216 265 E HN 0.089 nan 8.360 nan 0.000 0.434 266 H N 1.298 120.458 119.070 0.150 0.000 3.042 266 H HA 0.345 4.904 4.556 0.004 0.000 0.345 266 H C -1.621 173.750 175.328 0.071 0.000 1.052 266 H CA -0.724 55.373 56.048 0.082 0.000 1.311 266 H CB 2.303 32.103 29.762 0.064 0.000 1.810 266 H HN 0.615 nan 8.280 nan 0.000 0.505 267 T N 4.508 119.146 114.554 0.139 0.000 2.937 267 T HA 0.265 4.618 4.350 0.005 0.000 0.297 267 T C -0.806 173.999 174.700 0.175 0.000 0.991 267 T CA -0.620 61.557 62.100 0.128 0.000 0.990 267 T CB 1.075 70.112 68.868 0.281 0.000 0.991 267 T HN 0.544 nan 8.240 nan 0.000 0.440 268 H N 1.587 120.621 119.070 -0.060 0.000 2.651 268 H HA 0.771 5.330 4.556 0.005 0.000 0.353 268 H C -0.835 174.522 175.328 0.050 0.000 1.178 268 H CA -1.158 54.862 56.048 -0.047 0.000 1.224 268 H CB 1.877 31.574 29.762 -0.109 0.000 1.702 268 H HN 0.634 nan 8.280 nan 0.000 0.550 269 F N 0.038 120.016 119.950 0.046 0.000 2.662 269 F HA 0.574 5.104 4.527 0.005 0.000 0.312 269 F C -1.733 174.030 175.800 -0.061 0.000 1.113 269 F CA -1.278 56.663 58.000 -0.100 0.000 0.951 269 F CB 1.054 39.938 39.000 -0.194 0.000 1.344 269 F HN 0.412 nan 8.300 nan 0.000 0.462 270 F N -0.051 119.853 119.950 -0.076 0.000 2.790 270 F HA 0.955 5.484 4.527 0.005 0.000 0.337 270 F C -0.686 174.976 175.800 -0.229 0.000 1.163 270 F CA -0.657 57.157 58.000 -0.310 0.000 0.997 270 F CB 1.488 40.014 39.000 -0.791 0.000 1.437 270 F HN 0.954 nan 8.300 nan 0.000 0.512 271 S N -0.464 115.148 115.700 -0.146 0.000 2.661 271 S HA 0.498 4.971 4.470 0.005 0.000 0.268 271 S C -0.548 173.976 174.600 -0.126 0.000 1.162 271 S CA -1.106 56.938 58.200 -0.260 0.000 0.817 271 S CB 1.867 64.718 63.200 -0.582 0.000 1.141 271 S HN 0.718 nan 8.310 nan 0.000 0.477 272 R N 1.135 121.578 120.500 -0.095 0.000 2.317 272 R HA 0.191 4.533 4.340 0.005 0.000 0.208 272 R C 0.680 177.004 176.300 0.040 0.000 0.914 272 R CA 0.444 56.556 56.100 0.019 0.000 1.060 272 R CB -0.862 29.476 30.300 0.064 0.000 1.015 272 R HN 0.895 nan 8.270 nan 0.000 0.498 273 H N -2.225 116.847 119.070 0.004 0.000 2.510 273 H HA 0.306 4.865 4.556 0.005 0.000 0.266 273 H C 0.452 175.774 175.328 -0.009 0.000 1.146 273 H CA 0.178 56.224 56.048 -0.004 0.000 0.993 273 H CB 0.267 30.021 29.762 -0.013 0.000 1.727 273 H HN 0.171 nan 8.280 nan 0.000 0.590 274 G N 1.230 109.962 108.800 -0.113 0.000 2.148 274 G HA2 -0.266 3.697 3.960 0.005 0.000 0.254 274 G HA3 -0.266 3.697 3.960 0.005 0.000 0.254 274 G C -0.318 174.499 174.900 -0.139 0.000 0.981 274 G CA 0.202 45.246 45.100 -0.093 0.000 0.670 274 G HN 0.575 nan 8.290 nan 0.000 0.528 275 E N -0.252 119.821 120.200 -0.213 0.000 2.171 275 E HA 0.626 4.978 4.350 0.005 0.000 0.271 275 E C 0.423 176.952 176.600 -0.119 0.000 0.916 275 E CA -0.143 56.175 56.400 -0.137 0.000 0.774 275 E CB 1.915 31.609 29.700 -0.010 0.000 1.128 275 E HN 0.602 nan 8.360 nan 0.000 0.403 276 G N 0.713 109.371 108.800 -0.237 0.000 2.608 276 G HA2 0.733 4.696 3.960 0.005 0.000 0.291 276 G HA3 0.733 4.696 3.960 0.005 0.000 0.291 276 G C -0.529 173.868 174.900 -0.839 0.000 1.425 276 G CA -0.068 44.691 45.100 -0.568 0.000 0.787 276 G HN 0.770 nan 8.290 nan 0.000 0.484 277 G N -1.397 106.705 108.800 -1.163 0.000 2.302 277 G HA2 0.370 4.333 3.960 0.005 0.000 0.264 277 G HA3 0.370 4.333 3.960 0.005 0.000 0.264 277 G C -1.230 173.153 174.900 -0.861 0.000 1.335 277 G CA -0.143 44.465 45.100 -0.819 0.000 0.982 277 G HN 1.397 nan 8.290 nan 0.000 0.473 278 H N -0.479 118.238 119.070 -0.587 0.000 2.594 278 H HA 0.614 5.173 4.556 0.005 0.000 0.304 278 H C -0.439 175.005 175.328 0.194 0.000 1.068 278 H CA -0.640 55.242 56.048 -0.276 0.000 1.308 278 H CB 0.739 30.126 29.762 -0.626 0.000 1.409 278 H HN 0.671 nan 8.280 nan 0.000 0.460 279 Y N 6.070 126.520 120.300 0.250 0.000 2.402 279 Y HA 0.057 4.610 4.550 0.005 0.000 0.333 279 Y C 0.279 176.296 175.900 0.194 0.000 1.076 279 Y CA 0.294 58.606 58.100 0.354 0.000 1.299 279 Y CB 0.473 39.138 38.460 0.341 0.000 1.197 279 Y HN 0.804 nan 8.280 nan 0.000 0.517 280 H N 5.246 124.185 119.070 -0.218 0.000 2.368 280 H HA 0.097 4.656 4.556 0.005 0.000 0.311 280 H C -0.921 174.034 175.328 -0.621 0.000 1.042 280 H CA 1.392 57.246 56.048 -0.324 0.000 1.377 280 H CB 0.683 30.200 29.762 -0.408 0.000 1.473 280 H HN 0.671 nan 8.280 nan 0.000 0.593 281 Y N -0.511 119.498 120.300 -0.484 0.000 2.732 281 Y HA 0.210 4.763 4.550 0.005 0.000 0.342 281 Y C -1.597 174.285 175.900 -0.029 0.000 1.203 281 Y CA -1.920 55.977 58.100 -0.338 0.000 1.092 281 Y CB 0.114 38.547 38.460 -0.045 0.000 1.345 281 Y HN 0.058 nan 8.280 nan 0.000 0.458 282 D N -0.784 119.889 120.400 0.455 0.000 2.339 282 D HA 0.434 5.077 4.640 0.005 0.000 0.245 282 D C 0.693 177.195 176.300 0.336 0.000 1.115 282 D CA 0.061 54.284 54.000 0.372 0.000 0.917 282 D CB 1.747 42.755 40.800 0.346 0.000 1.192 282 D HN 0.828 nan 8.370 nan 0.000 0.428 283 T N -3.190 111.504 114.554 0.234 0.000 3.085 283 T HA 0.140 4.493 4.350 0.005 0.000 0.264 283 T C 0.687 175.447 174.700 0.101 0.000 1.019 283 T CA 0.064 62.276 62.100 0.187 0.000 0.910 283 T CB -0.388 68.586 68.868 0.176 0.000 1.059 283 T HN 0.571 nan 8.240 nan 0.000 0.542 284 T N -0.140 114.466 114.554 0.087 0.000 3.504 284 T HA 0.406 4.758 4.350 0.005 0.000 0.286 284 T C -1.984 172.744 174.700 0.047 0.000 1.530 284 T CA -1.345 60.784 62.100 0.048 0.000 1.652 284 T CB 1.253 70.138 68.868 0.028 0.000 0.895 284 T HN -0.099 nan 8.240 nan 0.000 0.674 285 P HA -0.081 nan 4.420 nan 0.000 0.216 285 P C 0.761 178.085 177.300 0.040 0.000 1.150 285 P CA 1.155 64.282 63.100 0.045 0.000 0.837 285 P CB 0.232 31.930 31.700 -0.002 0.000 0.786 286 D N 0.144 120.556 120.400 0.021 0.000 2.178 286 D HA -0.109 4.534 4.640 0.005 0.000 0.201 286 D C 1.824 178.136 176.300 0.020 0.000 0.980 286 D CA 1.079 55.090 54.000 0.017 0.000 0.842 286 D CB -0.470 40.334 40.800 0.007 0.000 0.948 286 D HN 0.414 nan 8.370 nan 0.000 0.472 287 I N -2.799 117.778 120.570 0.011 0.000 4.082 287 I HA 0.201 4.374 4.170 0.005 0.000 0.337 287 I C 0.525 176.625 176.117 -0.029 0.000 1.352 287 I CA -0.375 60.920 61.300 -0.008 0.000 1.097 287 I CB 0.544 38.532 38.000 -0.020 0.000 1.048 287 I HN -0.306 nan 8.210 nan 0.000 0.393 288 V N 2.884 122.790 119.914 -0.014 0.000 2.740 288 V HA 0.177 4.300 4.120 0.005 0.000 0.303 288 V C -0.181 175.825 176.094 -0.147 0.000 1.054 288 V CA 0.564 62.803 62.300 -0.102 0.000 1.106 288 V CB 0.853 32.647 31.823 -0.049 0.000 0.957 288 V HN 0.440 nan 8.190 nan 0.000 0.486 289 E N 5.279 125.281 120.200 -0.331 0.000 2.263 289 E HA 0.395 4.748 4.350 0.005 0.000 0.268 289 E C -1.956 174.335 176.600 -0.516 0.000 0.884 289 E CA -0.455 55.760 56.400 -0.310 0.000 0.766 289 E CB 2.143 31.727 29.700 -0.193 0.000 1.196 289 E HN 0.686 nan 8.360 nan 0.000 0.416 290 Y N 1.621 121.661 120.300 -0.432 0.000 2.393 290 Y HA 0.469 5.021 4.550 0.005 0.000 0.341 290 Y C -0.488 175.130 175.900 -0.469 0.000 0.988 290 Y CA -1.034 56.688 58.100 -0.630 0.000 1.078 290 Y CB 1.505 39.030 38.460 -1.558 0.000 1.203 290 Y HN 0.368 nan 8.280 nan 0.000 0.453 291 L N 3.195 124.350 121.223 -0.114 0.000 2.406 291 L HA 0.897 5.240 4.340 0.005 0.000 0.270 291 L C -0.492 176.329 176.870 -0.082 0.000 0.982 291 L CA -0.109 54.660 54.840 -0.117 0.000 0.843 291 L CB 1.229 43.243 42.059 -0.075 0.000 1.225 291 L HN 0.662 nan 8.230 nan 0.000 0.412 292 G N 3.185 111.835 108.800 -0.251 0.000 2.481 292 G HA2 0.598 4.561 3.960 0.005 0.000 0.315 292 G HA3 0.598 4.561 3.960 0.005 0.000 0.315 292 G C -2.060 172.176 174.900 -1.107 0.000 1.231 292 G CA -0.398 44.422 45.100 -0.467 0.000 0.968 292 G HN 0.390 nan 8.290 nan 0.000 0.482 293 Y N 0.299 120.118 120.300 -0.803 0.000 2.326 293 Y HA 0.624 5.177 4.550 0.005 0.000 0.329 293 Y C -0.822 174.653 175.900 -0.709 0.000 0.973 293 Y CA -0.779 56.987 58.100 -0.556 0.000 1.162 293 Y CB 1.865 40.151 38.460 -0.291 0.000 1.147 293 Y HN 0.386 nan 8.280 nan 0.000 0.456 294 F N 2.898 122.903 119.950 0.092 0.000 2.588 294 F HA 0.777 5.307 4.527 0.005 0.000 0.314 294 F C -0.773 174.990 175.800 -0.061 0.000 1.069 294 F CA -1.347 56.626 58.000 -0.046 0.000 0.931 294 F CB 1.796 40.759 39.000 -0.061 0.000 1.260 294 F HN 0.179 nan 8.300 nan 0.000 0.465 295 L N 2.831 124.083 121.223 0.048 0.000 2.393 295 L HA 0.580 4.923 4.340 0.005 0.000 0.260 295 L C -2.587 174.246 176.870 -0.062 0.000 1.002 295 L CA -2.107 52.760 54.840 0.045 0.000 0.818 295 L CB 3.214 45.380 42.059 0.177 0.000 1.369 295 L HN 0.319 nan 8.230 nan 0.000 0.412 296 P HA 0.192 nan 4.420 nan 0.000 0.275 296 P C -1.092 176.159 177.300 -0.082 0.000 1.228 296 P CA -0.341 62.651 63.100 -0.180 0.000 0.786 296 P CB 1.231 32.810 31.700 -0.203 0.000 0.927 297 A N 2.449 125.156 122.820 -0.189 0.000 2.316 297 A HA 0.234 4.557 4.320 0.005 0.000 0.284 297 A C 1.136 178.665 177.584 -0.091 0.000 1.115 297 A CA -0.424 51.565 52.037 -0.080 0.000 0.812 297 A CB 0.119 19.065 19.000 -0.091 0.000 1.064 297 A HN 0.581 nan 8.150 nan 0.000 0.489 298 E N 0.483 120.640 120.200 -0.071 0.000 2.190 298 E HA 0.118 4.471 4.350 0.005 0.000 0.191 298 E C -0.892 175.320 176.600 -0.647 0.000 0.978 298 E CA 0.778 56.957 56.400 -0.368 0.000 0.839 298 E CB 0.183 29.575 29.700 -0.513 0.000 0.787 298 E HN 0.671 nan 8.360 nan 0.000 0.473 299 F N -0.012 120.006 119.950 0.113 0.000 2.599 299 F HA 0.431 4.961 4.527 0.005 0.000 0.311 299 F C -0.604 175.016 175.800 -0.300 0.000 1.076 299 F CA -1.189 56.676 58.000 -0.225 0.000 0.937 299 F CB 1.650 40.467 39.000 -0.306 0.000 1.282 299 F HN -0.188 nan 8.300 nan 0.000 0.460 300 L N 2.018 122.738 121.223 -0.837 0.000 2.329 300 L HA 0.601 4.944 4.340 0.005 0.000 0.279 300 L C -1.772 174.599 176.870 -0.832 0.000 1.014 300 L CA -0.472 53.893 54.840 -0.791 0.000 0.814 300 L CB 1.140 42.356 42.059 -1.406 0.000 1.257 300 L HN 0.532 nan 8.230 nan 0.000 0.424 301 Y N 3.829 123.945 120.300 -0.308 0.000 2.328 301 Y HA 0.554 5.106 4.550 0.005 0.000 0.336 301 Y C -0.272 175.510 175.900 -0.196 0.000 0.960 301 Y CA -0.605 57.349 58.100 -0.242 0.000 1.134 301 Y CB 1.472 39.831 38.460 -0.168 0.000 1.166 301 Y HN 0.470 nan 8.280 nan 0.000 0.464 302 R N 3.840 124.294 120.500 -0.077 0.000 2.207 302 R HA 0.581 4.924 4.340 0.005 0.000 0.334 302 R C -1.602 174.728 176.300 0.051 0.000 1.013 302 R CA -0.239 55.859 56.100 -0.004 0.000 0.858 302 R CB 0.074 30.397 30.300 0.039 0.000 1.094 302 R HN 0.731 nan 8.270 nan 0.000 0.457 303 I N 3.408 123.997 120.570 0.031 0.000 2.406 303 I HA 0.196 4.369 4.170 0.005 0.000 0.290 303 I C -0.315 175.835 176.117 0.055 0.000 0.999 303 I CA -0.706 60.611 61.300 0.028 0.000 1.124 303 I CB 1.805 39.783 38.000 -0.037 0.000 1.289 303 I HN 0.702 nan 8.210 nan 0.000 0.441 304 D N 4.591 125.064 120.400 0.123 0.000 2.737 304 D HA -0.234 4.409 4.640 0.005 0.000 0.238 304 D C 0.168 176.593 176.300 0.209 0.000 1.157 304 D CA 0.749 54.881 54.000 0.220 0.000 0.694 304 D CB -0.175 40.841 40.800 0.360 0.000 1.021 304 D HN 0.623 nan 8.370 nan 0.000 0.420 305 Q N 0.600 120.479 119.800 0.132 0.000 2.289 305 Q HA 0.257 4.600 4.340 0.005 0.000 0.273 305 Q C -2.097 173.935 176.000 0.053 0.000 1.029 305 Q CA -1.208 54.635 55.803 0.066 0.000 0.896 305 Q CB 0.713 29.509 28.738 0.096 0.000 1.182 305 Q HN 0.114 nan 8.270 nan 0.000 0.385 306 P HA -0.013 nan 4.420 nan 0.000 0.264 306 P C -0.118 177.196 177.300 0.023 0.000 1.193 306 P CA 0.439 63.484 63.100 -0.092 0.000 0.763 306 P CB 0.680 32.140 31.700 -0.400 0.000 0.810 307 K N 1.869 122.330 120.400 0.103 0.000 2.031 307 K HA -0.039 4.284 4.320 0.005 0.000 0.205 307 K C 0.841 177.467 176.600 0.043 0.000 1.049 307 K CA 1.338 57.665 56.287 0.067 0.000 0.939 307 K CB -0.736 31.811 32.500 0.078 0.000 0.717 307 K HN 0.524 nan 8.250 nan 0.000 0.438 308 E N 0.702 120.940 120.200 0.063 0.000 2.089 308 E HA 0.419 4.772 4.350 0.005 0.000 0.284 308 E C -0.576 176.026 176.600 0.003 0.000 1.023 308 E CA -0.410 56.020 56.400 0.050 0.000 0.819 308 E CB 1.122 30.870 29.700 0.080 0.000 1.076 308 E HN 0.524 nan 8.360 nan 0.000 0.396 309 T N 1.915 116.454 114.554 -0.026 0.000 2.907 309 T HA 0.677 5.030 4.350 0.005 0.000 0.290 309 T C -1.166 173.498 174.700 -0.061 0.000 1.066 309 T CA -0.577 61.444 62.100 -0.132 0.000 1.012 309 T CB 0.971 69.767 68.868 -0.121 0.000 1.184 309 T HN 0.864 nan 8.240 nan 0.000 0.522 310 H N -1.527 117.545 119.070 0.004 0.000 2.932 310 H HA 0.547 5.105 4.556 0.005 0.000 0.307 310 H C -0.053 175.285 175.328 0.016 0.000 1.391 310 H CA -0.284 55.771 56.048 0.011 0.000 1.130 310 H CB 0.529 30.298 29.762 0.012 0.000 1.836 310 H HN 0.375 nan 8.280 nan 0.000 0.522 311 S N 0.171 116.031 115.700 0.268 0.000 2.575 311 S HA 0.304 4.776 4.470 0.005 0.000 0.237 311 S C -0.044 174.691 174.600 0.223 0.000 0.975 311 S CA -0.464 57.844 58.200 0.180 0.000 0.960 311 S CB -0.255 63.010 63.200 0.109 0.000 0.822 311 S HN 0.423 nan 8.310 nan 0.000 0.472 312 I N 2.376 123.171 120.570 0.376 0.000 2.519 312 I HA 0.484 4.657 4.170 0.005 0.000 0.287 312 I C 1.490 177.738 176.117 0.218 0.000 1.047 312 I CA 0.837 62.246 61.300 0.181 0.000 1.381 312 I CB -0.039 37.920 38.000 -0.069 0.000 1.417 312 I HN 0.517 nan 8.210 nan 0.000 0.540 313 G N 5.701 114.592 108.800 0.152 0.000 2.137 313 G HA2 -0.262 3.701 3.960 0.005 0.000 0.237 313 G HA3 -0.262 3.701 3.960 0.005 0.000 0.237 313 G C 0.897 175.892 174.900 0.158 0.000 1.002 313 G CA -0.222 44.972 45.100 0.157 0.000 0.702 313 G HN 0.656 nan 8.290 nan 0.000 0.515 314 R N -0.161 120.429 120.500 0.149 0.000 2.334 314 R HA 0.131 4.474 4.340 0.005 0.000 0.216 314 R C 0.382 176.779 176.300 0.161 0.000 0.905 314 R CA -0.074 56.104 56.100 0.130 0.000 1.064 314 R CB 0.235 30.598 30.300 0.106 0.000 1.046 314 R HN 0.388 nan 8.270 nan 0.000 0.508 315 D N 0.000 120.522 120.400 0.203 0.000 6.856 315 D HA 0.000 4.643 4.640 0.005 0.000 0.175 315 D CA 0.000 54.161 54.000 0.268 0.000 0.868 315 D CB 0.000 41.017 40.800 0.361 0.000 0.688 315 D HN 0.000 nan 8.370 nan 0.000 0.683