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 3nyu_1_B DATA FIRST_RESID 2 DATA SEQUENCE IEFIDLKNQQ ARIKDKIDAG IQRVLRHGQY ILGPEVTELE DRLADFVGAK DATA SEQUENCE YCISCANGTD ALQIVQMALG VGPGDEVITP GFTYVATAET VALLGAKPVY DATA SEQUENCE VDIDPRTYNL DPQLLEAAIT PRTKAIIPVS LYGQCADFDA INAIASKYGI DATA SEQUENCE PVIEDAAQSF GASYKGKRSC NLSTVACTSF FPSXPLGCYG DGGAIFTNDD DATA SEQUENCE ELATAIRQIA RHGQDRRYHH IRVGVNSRLD TLQAAILLPK LEIFEEEIAL DATA SEQUENCE RQKVAAEYDL SLKQVGIGTP FIEVNNISVY AQYTVRMDNR ESVQASLKAA DATA SEQUENCE GVPTAVHYPI PLNKQPAVAD EKAKLPVGDK AATQVMSLPM HPYLDTASIK DATA SEQUENCE IICAALT 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.187 176.117 0.117 0.000 1.063 2 I CA 0.000 61.356 61.300 0.094 0.000 1.566 2 I CB 0.000 38.038 38.000 0.063 0.000 1.214 3 E N 2.052 122.314 120.200 0.104 0.000 2.652 3 E HA 0.049 4.398 4.350 -0.001 0.000 0.255 3 E C 0.512 177.235 176.600 0.206 0.000 0.952 3 E CA 0.168 56.639 56.400 0.119 0.000 0.947 3 E CB 0.299 30.013 29.700 0.025 0.000 0.912 3 E HN 0.785 nan 8.360 nan 0.000 0.489 4 F N 3.315 123.330 119.950 0.109 0.000 2.074 4 F HA 0.030 4.556 4.527 -0.001 0.000 0.293 4 F C 0.904 176.839 175.800 0.225 0.000 1.116 4 F CA 1.068 59.159 58.000 0.151 0.000 1.212 4 F CB 0.365 39.441 39.000 0.126 0.000 0.998 4 F HN 0.348 nan 8.300 nan 0.000 0.471 5 I N 1.146 121.836 120.570 0.200 0.000 2.437 5 I HA 0.142 4.311 4.170 -0.001 0.000 0.279 5 I C -0.970 175.140 176.117 -0.011 0.000 1.028 5 I CA -0.789 60.586 61.300 0.125 0.000 1.142 5 I CB 0.941 39.063 38.000 0.204 0.000 1.266 5 I HN -0.017 nan 8.210 nan 0.000 0.461 6 D N 5.598 125.768 120.400 -0.383 0.000 2.414 6 D HA 0.162 4.802 4.640 -0.001 0.000 0.242 6 D C 0.557 176.753 176.300 -0.174 0.000 1.129 6 D CA 0.423 54.185 54.000 -0.396 0.000 0.885 6 D CB 1.070 41.409 40.800 -0.768 0.000 1.198 6 D HN 0.442 nan 8.370 nan 0.000 0.437 7 L N 2.707 123.883 121.223 -0.079 0.000 2.781 7 L HA 0.177 4.516 4.340 -0.001 0.000 0.245 7 L C 1.977 178.826 176.870 -0.036 0.000 1.118 7 L CA -0.261 54.577 54.840 -0.004 0.000 0.918 7 L CB 0.059 42.136 42.059 0.030 0.000 1.246 7 L HN 0.363 nan 8.230 nan 0.000 0.526 8 K N 0.402 120.752 120.400 -0.084 0.000 2.076 8 K HA 0.001 4.320 4.320 -0.001 0.000 0.204 8 K C 1.426 177.951 176.600 -0.126 0.000 1.051 8 K CA 0.811 57.045 56.287 -0.088 0.000 0.949 8 K CB -0.075 32.377 32.500 -0.080 0.000 0.726 8 K HN 0.260 nan 8.250 nan 0.000 0.443 9 N N 1.786 120.375 118.700 -0.184 0.000 2.069 9 N HA -0.228 4.511 4.740 -0.001 0.000 0.191 9 N C 1.959 177.188 175.510 -0.467 0.000 1.031 9 N CA 1.293 54.148 53.050 -0.326 0.000 0.852 9 N CB -0.180 38.066 38.487 -0.402 0.000 1.018 9 N HN 0.341 nan 8.380 nan 0.000 0.423 10 Q N 1.097 120.636 119.800 -0.434 0.000 2.050 10 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 10 Q C 2.084 178.021 176.000 -0.106 0.000 0.980 10 Q CA 1.421 57.060 55.803 -0.272 0.000 0.840 10 Q CB -0.080 28.684 28.738 0.044 0.000 0.898 10 Q HN 0.401 nan 8.270 nan 0.000 0.424 11 Q N -0.484 119.295 119.800 -0.034 0.000 2.135 11 Q HA -0.200 4.139 4.340 -0.001 0.000 0.204 11 Q C 1.873 177.862 176.000 -0.019 0.000 0.981 11 Q CA 1.497 57.319 55.803 0.031 0.000 0.856 11 Q CB -0.192 28.584 28.738 0.063 0.000 0.902 11 Q HN 0.501 nan 8.270 nan 0.000 0.425 12 A N 0.876 123.655 122.820 -0.067 0.000 1.972 12 A HA -0.173 4.146 4.320 -0.001 0.000 0.219 12 A C 1.957 179.507 177.584 -0.057 0.000 1.169 12 A CA 1.259 53.259 52.037 -0.062 0.000 0.635 12 A CB -0.399 18.553 19.000 -0.081 0.000 0.810 12 A HN 0.364 nan 8.150 nan 0.000 0.446 13 R N -0.387 120.065 120.500 -0.079 0.000 2.148 13 R HA -0.027 4.312 4.340 -0.001 0.000 0.227 13 R C 1.248 177.539 176.300 -0.014 0.000 1.103 13 R CA 1.605 57.677 56.100 -0.046 0.000 0.983 13 R CB -0.368 29.906 30.300 -0.044 0.000 0.874 13 R HN 0.810 nan 8.270 nan 0.000 0.451 14 I N -3.083 117.480 120.570 -0.011 0.000 3.994 14 I HA 0.291 4.460 4.170 -0.001 0.000 0.323 14 I C 1.254 177.372 176.117 0.002 0.000 1.501 14 I CA -0.370 60.929 61.300 -0.002 0.000 1.112 14 I CB 0.694 38.692 38.000 -0.003 0.000 1.254 14 I HN -0.260 nan 8.210 nan 0.000 0.495 15 K N 2.204 122.606 120.400 0.004 0.000 2.057 15 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 15 K C 1.360 177.966 176.600 0.009 0.000 1.049 15 K CA 2.164 58.460 56.287 0.014 0.000 0.931 15 K CB -0.170 32.334 32.500 0.006 0.000 0.714 15 K HN 0.337 nan 8.250 nan 0.000 0.440 16 D N 0.338 120.740 120.400 0.002 0.000 2.144 16 D HA -0.118 4.521 4.640 -0.001 0.000 0.199 16 D C 1.641 177.941 176.300 -0.001 0.000 0.984 16 D CA 1.162 55.162 54.000 0.001 0.000 0.834 16 D CB 0.013 40.812 40.800 -0.001 0.000 0.955 16 D HN 0.306 nan 8.370 nan 0.000 0.465 17 K N 0.059 120.457 120.400 -0.003 0.000 2.057 17 K HA 0.004 4.323 4.320 -0.001 0.000 0.206 17 K C 2.280 178.871 176.600 -0.015 0.000 1.050 17 K CA 0.500 56.782 56.287 -0.009 0.000 0.935 17 K CB 0.023 32.517 32.500 -0.011 0.000 0.715 17 K HN 0.143 nan 8.250 nan 0.000 0.439 18 I N 1.471 122.033 120.570 -0.013 0.000 2.179 18 I HA -0.294 3.875 4.170 -0.001 0.000 0.242 18 I C 1.793 177.911 176.117 0.001 0.000 1.088 18 I CA 1.229 62.520 61.300 -0.015 0.000 1.357 18 I CB -0.258 37.749 38.000 0.012 0.000 1.051 18 I HN 0.153 nan 8.210 nan 0.000 0.409 19 D N 1.013 121.419 120.400 0.010 0.000 2.123 19 D HA -0.164 4.475 4.640 -0.001 0.000 0.196 19 D C 2.239 178.538 176.300 -0.001 0.000 0.992 19 D CA 1.674 55.679 54.000 0.008 0.000 0.833 19 D CB -0.156 40.648 40.800 0.007 0.000 0.954 19 D HN 0.357 nan 8.370 nan 0.000 0.455 20 A N 0.672 123.489 122.820 -0.005 0.000 1.930 20 A HA -0.009 4.310 4.320 -0.001 0.000 0.217 20 A C 2.360 179.936 177.584 -0.013 0.000 1.175 20 A CA 2.015 54.047 52.037 -0.008 0.000 0.627 20 A CB -0.947 18.050 19.000 -0.005 0.000 0.815 20 A HN 0.305 nan 8.150 nan 0.000 0.443 21 G N 0.058 108.849 108.800 -0.016 0.000 2.402 21 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.216 21 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.216 21 G C 1.522 176.405 174.900 -0.028 0.000 1.162 21 G CA 1.070 46.157 45.100 -0.021 0.000 0.777 21 G HN 0.467 nan 8.290 nan 0.000 0.539 22 I N 0.303 120.861 120.570 -0.019 0.000 2.163 22 I HA -0.198 3.971 4.170 -0.001 0.000 0.243 22 I C 2.996 179.095 176.117 -0.030 0.000 1.085 22 I CA 1.016 62.309 61.300 -0.012 0.000 1.347 22 I CB -0.131 37.875 38.000 0.011 0.000 1.044 22 I HN 0.134 nan 8.210 nan 0.000 0.408 23 Q N 0.493 120.277 119.800 -0.027 0.000 2.119 23 Q HA -0.151 4.188 4.340 -0.001 0.000 0.201 23 Q C 2.296 178.252 176.000 -0.074 0.000 0.972 23 Q CA 1.338 57.121 55.803 -0.034 0.000 0.847 23 Q CB -0.342 28.385 28.738 -0.019 0.000 0.903 23 Q HN 0.512 nan 8.270 nan 0.000 0.433 24 R N -0.179 120.273 120.500 -0.079 0.000 2.081 24 R HA -0.091 4.248 4.340 -0.001 0.000 0.235 24 R C 2.366 178.443 176.300 -0.372 0.000 1.131 24 R CA 1.303 57.337 56.100 -0.111 0.000 0.960 24 R CB -0.268 30.019 30.300 -0.022 0.000 0.856 24 R HN 0.071 nan 8.270 nan 0.000 0.436 25 V N 1.514 121.184 119.914 -0.406 0.000 2.358 25 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 25 V C 2.257 178.032 176.094 -0.531 0.000 1.047 25 V CA 1.503 63.360 62.300 -0.738 0.000 1.035 25 V CB -0.415 31.253 31.823 -0.257 0.000 0.658 25 V HN 0.299 nan 8.190 nan 0.000 0.452 26 L N -0.179 120.944 121.223 -0.166 0.000 2.187 26 L HA -0.195 4.144 4.340 -0.001 0.000 0.213 26 L C 2.646 179.474 176.870 -0.070 0.000 1.100 26 L CA 1.799 56.642 54.840 0.004 0.000 0.765 26 L CB -0.599 41.489 42.059 0.048 0.000 0.904 26 L HN 0.321 nan 8.230 nan 0.000 0.437 27 R N -0.030 120.378 120.500 -0.153 0.000 2.075 27 R HA -0.120 4.219 4.340 -0.001 0.000 0.220 27 R C 2.540 178.793 176.300 -0.077 0.000 1.118 27 R CA 1.191 57.242 56.100 -0.083 0.000 0.986 27 R CB -0.132 30.138 30.300 -0.049 0.000 0.884 27 R HN 0.519 nan 8.270 nan 0.000 0.439 28 H N -1.406 117.603 119.070 -0.101 0.000 2.495 28 H HA 0.226 4.781 4.556 -0.002 0.000 0.287 28 H C 1.185 176.382 175.328 -0.218 0.000 1.033 28 H CA 0.975 56.945 56.048 -0.131 0.000 1.307 28 H CB -0.308 29.387 29.762 -0.112 0.000 1.401 28 H HN 0.470 nan 8.280 nan 0.000 0.555 29 G N 0.070 108.682 108.800 -0.314 0.000 2.155 29 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.257 29 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.257 29 G C 0.129 174.675 174.900 -0.590 0.000 0.983 29 G CA 0.396 45.136 45.100 -0.600 0.000 0.676 29 G HN 0.623 nan 8.290 nan 0.000 0.528 30 Q N -0.050 119.676 119.800 -0.124 0.000 2.835 30 Q HA 0.439 4.778 4.340 -0.001 0.000 0.235 30 Q C 0.596 176.544 176.000 -0.085 0.000 1.313 30 Q CA -0.621 55.137 55.803 -0.075 0.000 1.053 30 Q CB 0.031 28.718 28.738 -0.084 0.000 1.443 30 Q HN 0.591 nan 8.270 nan 0.000 0.576 31 Y N 0.126 120.485 120.300 0.098 0.000 2.509 31 Y HA -0.017 4.533 4.550 -0.001 0.000 0.293 31 Y C 0.703 176.633 175.900 0.050 0.000 1.133 31 Y CA 0.369 58.505 58.100 0.060 0.000 1.283 31 Y CB 0.586 39.066 38.460 0.033 0.000 1.001 31 Y HN 0.375 nan 8.280 nan 0.000 0.555 32 I N 0.815 121.477 120.570 0.152 0.000 2.418 32 I HA 0.142 4.311 4.170 -0.001 0.000 0.287 32 I C 0.084 176.232 176.117 0.051 0.000 1.008 32 I CA -0.938 60.422 61.300 0.099 0.000 1.104 32 I CB 1.370 39.428 38.000 0.097 0.000 1.264 32 I HN 0.130 nan 8.210 nan 0.000 0.438 33 L N 4.766 126.012 121.223 0.038 0.000 3.660 33 L HA -0.242 4.097 4.340 -0.001 0.000 0.440 33 L C 1.001 177.866 176.870 -0.010 0.000 1.262 33 L CA 0.365 55.212 54.840 0.012 0.000 0.837 33 L CB -1.569 40.493 42.059 0.005 0.000 1.689 33 L HN 0.884 nan 8.230 nan 0.000 0.890 34 G N 0.142 108.941 108.800 -0.002 0.000 2.588 34 G HA2 0.415 4.375 3.960 -0.001 0.000 0.278 34 G HA3 0.415 4.375 3.960 -0.001 0.000 0.278 34 G C -1.119 173.740 174.900 -0.068 0.000 1.307 34 G CA -0.206 44.863 45.100 -0.053 0.000 1.016 34 G HN 0.170 nan 8.290 nan 0.000 0.503 35 P HA -0.046 nan 4.420 nan 0.000 0.220 35 P C 1.124 178.398 177.300 -0.042 0.000 1.148 35 P CA 1.062 64.103 63.100 -0.099 0.000 0.803 35 P CB 0.273 31.883 31.700 -0.150 0.000 0.782 36 E N -0.422 119.772 120.200 -0.011 0.000 2.204 36 E HA -0.092 4.257 4.350 -0.001 0.000 0.194 36 E C 2.044 178.635 176.600 -0.015 0.000 0.989 36 E CA 0.674 57.074 56.400 -0.000 0.000 0.824 36 E CB -1.113 28.601 29.700 0.023 0.000 0.756 36 E HN 0.047 nan 8.360 nan 0.000 0.477 37 V N 0.658 120.566 119.914 -0.010 0.000 2.261 37 V HA -0.286 3.834 4.120 -0.001 0.000 0.246 37 V C 2.130 178.218 176.094 -0.011 0.000 1.047 37 V CA 2.238 64.531 62.300 -0.012 0.000 1.015 37 V CB -0.880 30.942 31.823 -0.002 0.000 0.642 37 V HN 0.337 nan 8.190 nan 0.000 0.446 38 T N -0.517 114.031 114.554 -0.011 0.000 2.684 38 T HA -0.259 4.090 4.350 -0.001 0.000 0.267 38 T C 1.868 176.570 174.700 0.003 0.000 1.036 38 T CA 1.905 64.003 62.100 -0.003 0.000 1.148 38 T CB -0.241 68.621 68.868 -0.011 0.000 0.863 38 T HN 0.651 nan 8.240 nan 0.000 0.436 39 E N 0.441 120.639 120.200 -0.004 0.000 2.031 39 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 39 E C 2.237 178.841 176.600 0.007 0.000 0.994 39 E CA 1.024 57.425 56.400 0.002 0.000 0.800 39 E CB -0.214 29.483 29.700 -0.006 0.000 0.752 39 E HN 0.296 nan 8.360 nan 0.000 0.447 40 L N 1.581 122.796 121.223 -0.013 0.000 2.042 40 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 40 L C 2.011 178.891 176.870 0.017 0.000 1.076 40 L CA 1.921 56.745 54.840 -0.028 0.000 0.749 40 L CB -0.324 41.684 42.059 -0.084 0.000 0.893 40 L HN 0.159 nan 8.230 nan 0.000 0.432 41 E N -0.733 119.482 120.200 0.024 0.000 2.085 41 E HA -0.295 4.055 4.350 -0.001 0.000 0.194 41 E C 1.822 178.484 176.600 0.102 0.000 0.994 41 E CA 1.525 57.958 56.400 0.054 0.000 0.801 41 E CB -0.190 29.526 29.700 0.027 0.000 0.743 41 E HN 0.615 nan 8.360 nan 0.000 0.453 42 D N 0.257 120.703 120.400 0.077 0.000 2.097 42 D HA -0.123 4.516 4.640 -0.001 0.000 0.195 42 D C 1.944 178.317 176.300 0.122 0.000 0.989 42 D CA 1.103 55.155 54.000 0.086 0.000 0.827 42 D CB 0.157 40.989 40.800 0.053 0.000 0.966 42 D HN -0.012 nan 8.370 nan 0.000 0.456 43 R N -0.338 120.229 120.500 0.112 0.000 2.081 43 R HA -0.044 4.296 4.340 -0.001 0.000 0.235 43 R C 2.531 178.976 176.300 0.240 0.000 1.131 43 R CA 0.839 57.025 56.100 0.143 0.000 0.960 43 R CB -0.349 30.006 30.300 0.091 0.000 0.856 43 R HN 0.299 nan 8.270 nan 0.000 0.436 44 L N 0.126 121.508 121.223 0.266 0.000 2.056 44 L HA -0.124 4.215 4.340 -0.001 0.000 0.207 44 L C 2.710 179.941 176.870 0.603 0.000 1.078 44 L CA 1.160 56.282 54.840 0.471 0.000 0.749 44 L CB -0.584 41.778 42.059 0.505 0.000 0.901 44 L HN 0.231 nan 8.230 nan 0.000 0.433 45 A N -0.075 123.042 122.820 0.494 0.000 1.902 45 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 45 A C 1.924 179.668 177.584 0.267 0.000 1.181 45 A CA 1.993 54.292 52.037 0.437 0.000 0.623 45 A CB -0.504 18.666 19.000 0.282 0.000 0.818 45 A HN 0.340 nan 8.150 nan 0.000 0.443 46 D N -1.176 119.357 120.400 0.222 0.000 2.144 46 D HA -0.117 4.522 4.640 -0.001 0.000 0.199 46 D C 1.593 177.987 176.300 0.157 0.000 0.984 46 D CA 1.087 55.177 54.000 0.150 0.000 0.834 46 D CB -0.446 40.431 40.800 0.128 0.000 0.955 46 D HN 0.485 nan 8.370 nan 0.000 0.465 47 F N 1.152 121.160 119.950 0.097 0.000 2.126 47 F HA -0.215 4.312 4.527 -0.001 0.000 0.299 47 F C 2.123 177.902 175.800 -0.036 0.000 1.096 47 F CA 1.104 59.142 58.000 0.063 0.000 1.255 47 F CB -0.039 39.057 39.000 0.160 0.000 0.997 47 F HN -0.207 nan 8.300 nan 0.000 0.479 48 V N 0.036 120.005 119.914 0.092 0.000 2.591 48 V HA 0.047 4.167 4.120 -0.001 0.000 0.249 48 V C 1.951 177.963 176.094 -0.136 0.000 1.053 48 V CA 1.408 63.623 62.300 -0.142 0.000 1.068 48 V CB -0.945 30.712 31.823 -0.276 0.000 0.689 48 V HN 0.696 nan 8.190 nan 0.000 0.462 49 G N -0.256 108.517 108.800 -0.044 0.000 2.132 49 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.234 49 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.234 49 G C 0.153 175.057 174.900 0.007 0.000 0.989 49 G CA 0.225 45.306 45.100 -0.032 0.000 0.676 49 G HN 1.034 nan 8.290 nan 0.000 0.522 50 A N -0.452 122.407 122.820 0.065 0.000 2.293 50 A HA 0.820 5.139 4.320 -0.001 0.000 0.302 50 A C 1.198 178.836 177.584 0.090 0.000 1.119 50 A CA 0.709 52.817 52.037 0.118 0.000 0.823 50 A CB 0.887 20.042 19.000 0.258 0.000 1.097 50 A HN 0.394 nan 8.150 nan 0.000 0.491 51 K N -0.263 120.147 120.400 0.018 0.000 2.057 51 K HA -0.042 4.277 4.320 -0.001 0.000 0.206 51 K C -0.792 175.634 176.600 -0.290 0.000 1.050 51 K CA 1.294 57.454 56.287 -0.212 0.000 0.935 51 K CB -0.143 32.124 32.500 -0.388 0.000 0.715 51 K HN 0.679 nan 8.250 nan 0.000 0.439 52 Y N -0.937 119.436 120.300 0.121 0.000 2.425 52 Y HA 0.342 4.891 4.550 -0.001 0.000 0.344 52 Y C -0.771 175.178 175.900 0.082 0.000 0.969 52 Y CA -1.253 56.896 58.100 0.082 0.000 1.052 52 Y CB 1.775 40.259 38.460 0.040 0.000 1.215 52 Y HN -0.059 nan 8.280 nan 0.000 0.451 53 C N 5.505 124.895 119.300 0.150 0.000 2.364 53 C HA 0.776 5.235 4.460 -0.001 0.000 0.324 53 C C -1.030 173.881 174.990 -0.130 0.000 1.234 53 C CA -0.778 58.142 59.018 -0.163 0.000 1.417 53 C CB -1.287 26.388 27.740 -0.108 0.000 2.101 53 C HN 0.705 nan 8.230 nan 0.000 0.466 54 I N 6.248 126.687 120.570 -0.219 0.000 2.359 54 I HA 0.313 4.482 4.170 -0.001 0.000 0.284 54 I C 0.816 176.834 176.117 -0.164 0.000 1.018 54 I CA 0.441 61.659 61.300 -0.137 0.000 1.173 54 I CB 1.512 39.445 38.000 -0.112 0.000 1.326 54 I HN 0.772 nan 8.210 nan 0.000 0.462 55 S N 5.306 120.948 115.700 -0.097 0.000 2.585 55 S HA 0.692 5.161 4.470 -0.001 0.000 0.273 55 S C 0.147 174.721 174.600 -0.043 0.000 1.339 55 S CA -0.589 57.582 58.200 -0.049 0.000 1.028 55 S CB 1.151 64.361 63.200 0.017 0.000 0.906 55 S HN 0.869 nan 8.310 nan 0.000 0.528 56 C N -0.526 118.755 119.300 -0.030 0.000 3.292 56 C HA 0.906 5.365 4.460 -0.001 0.000 0.369 56 C C 1.409 176.393 174.990 -0.009 0.000 1.664 56 C CA -0.271 58.727 59.018 -0.033 0.000 1.204 56 C CB 0.844 28.547 27.740 -0.062 0.000 1.978 56 C HN 1.047 nan 8.230 nan 0.000 0.435 57 A N 0.725 123.538 122.820 -0.011 0.000 2.072 57 A HA 0.439 4.758 4.320 -0.001 0.000 0.216 57 A C 0.508 178.106 177.584 0.023 0.000 1.156 57 A CA 1.451 53.496 52.037 0.013 0.000 0.701 57 A CB -0.891 18.114 19.000 0.008 0.000 0.816 57 A HN 1.471 nan 8.150 nan 0.000 0.458 58 N N -5.374 113.324 118.700 -0.004 0.000 3.355 58 N HA 0.345 5.084 4.740 -0.001 0.000 0.238 58 N C 0.612 176.094 175.510 -0.047 0.000 1.466 58 N CA -0.056 52.993 53.050 -0.002 0.000 0.882 58 N CB 0.117 38.633 38.487 0.048 0.000 1.406 58 N HN -0.059 nan 8.380 nan 0.000 0.500 59 G N -0.999 107.768 108.800 -0.054 0.000 2.422 59 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.218 59 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.218 59 G C 0.726 175.615 174.900 -0.019 0.000 1.140 59 G CA 1.544 46.606 45.100 -0.063 0.000 0.775 59 G HN 0.608 nan 8.290 nan 0.000 0.545 60 T N 1.067 115.626 114.554 0.009 0.000 2.770 60 T HA -0.052 4.297 4.350 -0.001 0.000 0.263 60 T C 1.992 176.690 174.700 -0.003 0.000 1.039 60 T CA 1.352 63.464 62.100 0.020 0.000 1.142 60 T CB -0.294 68.600 68.868 0.043 0.000 0.868 60 T HN 0.142 nan 8.240 nan 0.000 0.435 61 D N 1.515 121.910 120.400 -0.008 0.000 2.133 61 D HA -0.071 4.568 4.640 -0.001 0.000 0.195 61 D C 2.291 178.573 176.300 -0.031 0.000 0.997 61 D CA 1.301 55.288 54.000 -0.021 0.000 0.840 61 D CB -0.531 40.254 40.800 -0.024 0.000 0.947 61 D HN 0.391 nan 8.370 nan 0.000 0.452 62 A N 0.374 123.170 122.820 -0.040 0.000 1.883 62 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 62 A C 2.357 179.924 177.584 -0.028 0.000 1.186 62 A CA 1.203 53.212 52.037 -0.048 0.000 0.624 62 A CB -0.900 18.060 19.000 -0.067 0.000 0.822 62 A HN 0.247 nan 8.150 nan 0.000 0.444 63 L N -0.885 120.328 121.223 -0.016 0.000 2.046 63 L HA -0.256 4.083 4.340 -0.001 0.000 0.208 63 L C 2.920 179.782 176.870 -0.013 0.000 1.077 63 L CA 1.841 56.678 54.840 -0.006 0.000 0.747 63 L CB -0.504 41.556 42.059 0.001 0.000 0.896 63 L HN 0.602 nan 8.230 nan 0.000 0.432 64 Q N 0.550 120.339 119.800 -0.018 0.000 2.050 64 Q HA -0.235 4.104 4.340 -0.001 0.000 0.202 64 Q C 2.348 178.334 176.000 -0.024 0.000 0.980 64 Q CA 1.849 57.639 55.803 -0.021 0.000 0.840 64 Q CB -0.092 28.632 28.738 -0.023 0.000 0.898 64 Q HN 0.518 nan 8.270 nan 0.000 0.424 65 I N 0.035 120.587 120.570 -0.029 0.000 2.226 65 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 65 I C 2.275 178.375 176.117 -0.029 0.000 1.100 65 I CA 0.729 62.009 61.300 -0.034 0.000 1.374 65 I CB -0.151 37.823 38.000 -0.044 0.000 1.057 65 I HN 0.085 nan 8.210 nan 0.000 0.413 66 V N 0.306 120.206 119.914 -0.024 0.000 2.343 66 V HA -0.309 3.810 4.120 -0.001 0.000 0.247 66 V C 2.395 178.482 176.094 -0.013 0.000 1.051 66 V CA 1.818 64.108 62.300 -0.016 0.000 1.036 66 V CB -0.757 31.064 31.823 -0.004 0.000 0.654 66 V HN 0.479 nan 8.190 nan 0.000 0.451 67 Q N -0.849 118.944 119.800 -0.013 0.000 2.124 67 Q HA -0.194 4.145 4.340 -0.001 0.000 0.202 67 Q C 2.288 178.278 176.000 -0.016 0.000 0.977 67 Q CA 1.704 57.499 55.803 -0.014 0.000 0.850 67 Q CB -0.249 28.479 28.738 -0.017 0.000 0.901 67 Q HN 0.591 nan 8.270 nan 0.000 0.429 68 M N -0.050 119.539 119.600 -0.019 0.000 2.117 68 M HA -0.163 4.316 4.480 -0.001 0.000 0.262 68 M C 2.334 178.623 176.300 -0.017 0.000 1.065 68 M CA 1.509 56.798 55.300 -0.018 0.000 1.114 68 M CB -0.315 32.273 32.600 -0.020 0.000 1.361 68 M HN 0.218 nan 8.290 nan 0.000 0.408 69 A N 0.105 122.913 122.820 -0.020 0.000 2.019 69 A HA -0.067 4.252 4.320 -0.001 0.000 0.219 69 A C 1.992 179.568 177.584 -0.015 0.000 1.164 69 A CA 1.211 53.235 52.037 -0.021 0.000 0.644 69 A CB -0.774 18.208 19.000 -0.029 0.000 0.805 69 A HN 0.492 nan 8.150 nan 0.000 0.449 70 L N -1.560 119.656 121.223 -0.011 0.000 2.558 70 L HA 0.194 4.534 4.340 -0.001 0.000 0.225 70 L C 1.614 178.479 176.870 -0.007 0.000 1.128 70 L CA 0.535 55.371 54.840 -0.006 0.000 0.868 70 L CB -0.130 41.927 42.059 -0.003 0.000 1.006 70 L HN 0.561 nan 8.230 nan 0.000 0.454 71 G N 0.341 109.135 108.800 -0.010 0.000 2.137 71 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.237 71 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.237 71 G C 0.224 175.117 174.900 -0.012 0.000 1.002 71 G CA -0.027 45.067 45.100 -0.010 0.000 0.702 71 G HN 0.075 nan 8.290 nan 0.000 0.515 72 V N 0.383 120.288 119.914 -0.015 0.000 2.540 72 V HA 0.521 4.641 4.120 -0.001 0.000 0.297 72 V C 1.214 177.296 176.094 -0.021 0.000 1.024 72 V CA 1.424 63.712 62.300 -0.020 0.000 1.105 72 V CB 0.869 32.679 31.823 -0.022 0.000 0.938 72 V HN 1.297 nan 8.190 nan 0.000 0.482 73 G N 5.669 114.456 108.800 -0.022 0.000 2.561 73 G HA2 0.542 4.501 3.960 -0.001 0.000 0.310 73 G HA3 0.542 4.501 3.960 -0.001 0.000 0.310 73 G C -3.392 171.494 174.900 -0.025 0.000 1.292 73 G CA -1.041 44.046 45.100 -0.022 0.000 0.811 73 G HN 0.454 nan 8.290 nan 0.000 0.482 74 P HA 0.300 nan 4.420 nan 0.000 0.265 74 P C 0.977 178.264 177.300 -0.023 0.000 1.187 74 P CA 2.011 65.097 63.100 -0.023 0.000 0.766 74 P CB 0.930 32.618 31.700 -0.019 0.000 0.820 75 G N 1.376 110.160 108.800 -0.026 0.000 2.217 75 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.246 75 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.246 75 G C -0.068 174.815 174.900 -0.030 0.000 0.990 75 G CA -0.202 44.883 45.100 -0.025 0.000 0.627 75 G HN 0.520 nan 8.290 nan 0.000 0.522 76 D N 0.908 121.288 120.400 -0.033 0.000 2.277 76 D HA 0.601 5.241 4.640 -0.001 0.000 0.250 76 D C 0.260 176.529 176.300 -0.052 0.000 1.032 76 D CA -0.116 53.861 54.000 -0.038 0.000 0.947 76 D CB 1.234 42.014 40.800 -0.034 0.000 1.159 76 D HN 0.464 nan 8.370 nan 0.000 0.460 77 E N -0.029 120.136 120.200 -0.059 0.000 2.195 77 E HA 0.548 4.897 4.350 -0.001 0.000 0.271 77 E C -1.059 175.493 176.600 -0.079 0.000 0.923 77 E CA -0.902 55.450 56.400 -0.080 0.000 0.790 77 E CB 2.351 32.000 29.700 -0.085 0.000 1.155 77 E HN 0.018 nan 8.360 nan 0.000 0.402 78 V N 4.024 123.879 119.914 -0.099 0.000 2.525 78 V HA 0.334 4.453 4.120 -0.001 0.000 0.299 78 V C -0.268 175.761 176.094 -0.109 0.000 1.034 78 V CA -0.661 61.588 62.300 -0.084 0.000 0.863 78 V CB 1.436 33.218 31.823 -0.069 0.000 0.999 78 V HN 0.624 nan 8.190 nan 0.000 0.423 79 I N 3.995 124.515 120.570 -0.083 0.000 2.441 79 I HA 0.448 4.618 4.170 -0.001 0.000 0.287 79 I C 0.492 176.583 176.117 -0.044 0.000 1.049 79 I CA 0.675 61.928 61.300 -0.079 0.000 1.381 79 I CB 1.504 39.468 38.000 -0.061 0.000 1.409 79 I HN 0.713 nan 8.210 nan 0.000 0.523 80 T N 6.983 121.523 114.554 -0.023 0.000 2.883 80 T HA 0.502 4.851 4.350 -0.001 0.000 0.301 80 T C -2.774 171.999 174.700 0.122 0.000 1.158 80 T CA -1.963 60.163 62.100 0.043 0.000 1.007 80 T CB 1.950 70.853 68.868 0.057 0.000 1.186 80 T HN 0.222 nan 8.240 nan 0.000 0.499 81 P HA 0.201 nan 4.420 nan 0.000 0.269 81 P C 0.851 178.256 177.300 0.176 0.000 1.215 81 P CA 0.101 63.279 63.100 0.129 0.000 0.780 81 P CB 0.326 32.083 31.700 0.095 0.000 0.898 82 G N 1.085 109.957 108.800 0.120 0.000 2.430 82 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.216 82 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.216 82 G C 0.110 174.989 174.900 -0.034 0.000 1.146 82 G CA 0.046 45.076 45.100 -0.117 0.000 0.793 82 G HN 0.517 nan 8.290 nan 0.000 0.537 83 F N 2.007 121.930 119.950 -0.046 0.000 2.334 83 F HA 0.593 5.119 4.527 -0.001 0.000 0.365 83 F C 0.078 175.889 175.800 0.019 0.000 1.124 83 F CA -0.204 57.802 58.000 0.009 0.000 1.166 83 F CB 1.071 40.117 39.000 0.076 0.000 1.355 83 F HN 0.012 nan 8.300 nan 0.000 0.532 84 T N 3.601 117.900 114.554 -0.424 0.000 2.663 84 T HA 0.147 4.496 4.350 -0.001 0.000 0.305 84 T C -1.753 172.472 174.700 -0.792 0.000 1.660 84 T CA -0.538 61.296 62.100 -0.444 0.000 0.976 84 T CB 0.143 68.910 68.868 -0.168 0.000 1.705 84 T HN 0.285 nan 8.240 nan 0.000 0.494 85 Y N 1.297 121.059 120.300 -0.896 0.000 2.457 85 Y HA 0.367 4.916 4.550 -0.002 0.000 0.341 85 Y C 1.497 177.145 175.900 -0.420 0.000 1.240 85 Y CA 0.474 58.076 58.100 -0.830 0.000 1.437 85 Y CB 0.800 38.984 38.460 -0.459 0.000 1.328 85 Y HN 0.355 nan 8.280 nan 0.000 0.588 86 V N 5.484 124.717 119.914 -1.135 0.000 2.720 86 V HA -0.244 3.875 4.120 -0.001 0.000 0.256 86 V C 1.963 177.782 176.094 -0.458 0.000 1.082 86 V CA 2.056 63.944 62.300 -0.686 0.000 1.101 86 V CB -1.124 30.316 31.823 -0.637 0.000 0.693 86 V HN 1.014 nan 8.190 nan 0.000 0.479 87 A N 0.351 122.893 122.820 -0.463 0.000 1.927 87 A HA -0.304 4.015 4.320 -0.001 0.000 0.220 87 A C 2.473 180.011 177.584 -0.077 0.000 1.185 87 A CA 3.091 55.047 52.037 -0.134 0.000 0.639 87 A CB -1.279 17.774 19.000 0.089 0.000 0.820 87 A HN 0.736 nan 8.150 nan 0.000 0.451 88 T N -1.478 113.039 114.554 -0.062 0.000 2.622 88 T HA -0.056 4.293 4.350 -0.001 0.000 0.266 88 T C 2.037 176.712 174.700 -0.041 0.000 1.047 88 T CA 2.088 64.168 62.100 -0.032 0.000 1.159 88 T CB -0.970 67.892 68.868 -0.009 0.000 0.863 88 T HN 0.728 nan 8.240 nan 0.000 0.422 89 A N 2.667 125.466 122.820 -0.035 0.000 1.902 89 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 89 A C 2.389 179.946 177.584 -0.046 0.000 1.181 89 A CA 1.938 53.965 52.037 -0.016 0.000 0.623 89 A CB -0.848 18.201 19.000 0.082 0.000 0.818 89 A HN 0.879 nan 8.150 nan 0.000 0.443 90 E N 0.174 120.329 120.200 -0.075 0.000 2.150 90 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 90 E C 1.799 178.367 176.600 -0.053 0.000 0.985 90 E CA 1.813 58.170 56.400 -0.071 0.000 0.814 90 E CB -0.865 28.777 29.700 -0.098 0.000 0.752 90 E HN 0.628 nan 8.360 nan 0.000 0.466 91 T N -0.844 113.681 114.554 -0.049 0.000 2.857 91 T HA -0.040 4.309 4.350 -0.001 0.000 0.266 91 T C 2.109 176.787 174.700 -0.037 0.000 1.048 91 T CA 0.978 63.056 62.100 -0.036 0.000 1.139 91 T CB -0.532 68.318 68.868 -0.029 0.000 0.874 91 T HN 0.063 nan 8.240 nan 0.000 0.455 92 V N 2.489 122.377 119.914 -0.043 0.000 2.255 92 V HA -0.125 3.995 4.120 -0.001 0.000 0.247 92 V C 3.294 179.359 176.094 -0.049 0.000 1.051 92 V CA 1.872 64.142 62.300 -0.050 0.000 1.018 92 V CB -1.498 30.284 31.823 -0.069 0.000 0.641 92 V HN 0.689 nan 8.190 nan 0.000 0.445 93 A N -0.184 122.607 122.820 -0.049 0.000 1.902 93 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 93 A C 2.171 179.735 177.584 -0.034 0.000 1.181 93 A CA 2.013 54.025 52.037 -0.042 0.000 0.623 93 A CB -0.616 18.362 19.000 -0.038 0.000 0.818 93 A HN 0.488 nan 8.150 nan 0.000 0.443 94 L N -0.261 120.942 121.223 -0.032 0.000 2.043 94 L HA -0.119 4.220 4.340 -0.001 0.000 0.212 94 L C 1.931 178.786 176.870 -0.025 0.000 1.075 94 L CA 1.835 56.659 54.840 -0.027 0.000 0.752 94 L CB -0.345 41.699 42.059 -0.025 0.000 0.891 94 L HN 0.386 nan 8.230 nan 0.000 0.432 95 L N -0.666 120.541 121.223 -0.027 0.000 2.599 95 L HA 0.212 4.551 4.340 -0.001 0.000 0.230 95 L C 1.597 178.452 176.870 -0.026 0.000 1.141 95 L CA 0.567 55.393 54.840 -0.025 0.000 0.877 95 L CB -0.663 41.381 42.059 -0.026 0.000 1.009 95 L HN 0.613 nan 8.230 nan 0.000 0.447 96 G N -0.275 108.508 108.800 -0.028 0.000 2.175 96 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.244 96 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.244 96 G C 0.362 175.242 174.900 -0.034 0.000 0.982 96 G CA 0.040 45.123 45.100 -0.028 0.000 0.641 96 G HN 0.489 nan 8.290 nan 0.000 0.527 97 A N -0.597 122.199 122.820 -0.040 0.000 2.246 97 A HA 0.835 5.154 4.320 -0.001 0.000 0.291 97 A C 0.318 177.864 177.584 -0.064 0.000 1.103 97 A CA 0.315 52.322 52.037 -0.049 0.000 0.844 97 A CB 0.814 19.784 19.000 -0.050 0.000 1.136 97 A HN 0.695 nan 8.150 nan 0.000 0.500 98 K N 0.740 121.092 120.400 -0.080 0.000 2.339 98 K HA 0.530 4.849 4.320 -0.001 0.000 0.264 98 K C -2.881 173.620 176.600 -0.164 0.000 0.986 98 K CA -2.440 53.783 56.287 -0.107 0.000 0.866 98 K CB 1.187 33.631 32.500 -0.094 0.000 1.103 98 K HN 0.307 nan 8.250 nan 0.000 0.441 99 P HA 0.094 nan 4.420 nan 0.000 0.276 99 P C -0.950 176.018 177.300 -0.553 0.000 1.230 99 P CA -0.444 62.427 63.100 -0.382 0.000 0.776 99 P CB 0.979 32.415 31.700 -0.441 0.000 0.888 100 V N 4.924 124.549 119.914 -0.482 0.000 2.407 100 V HA 0.257 4.376 4.120 -0.001 0.000 0.291 100 V C -0.628 175.272 176.094 -0.323 0.000 1.018 100 V CA -0.554 61.520 62.300 -0.377 0.000 0.842 100 V CB 0.577 32.287 31.823 -0.189 0.000 0.996 100 V HN 0.355 nan 8.190 nan 0.000 0.426 101 Y N 3.654 123.940 120.300 -0.024 0.000 2.304 101 Y HA 0.590 5.139 4.550 -0.002 0.000 0.328 101 Y C 0.301 176.192 175.900 -0.014 0.000 1.123 101 Y CA -0.671 57.419 58.100 -0.017 0.000 1.218 101 Y CB 1.401 39.856 38.460 -0.008 0.000 1.207 101 Y HN 0.337 nan 8.280 nan 0.000 0.495 102 V N 3.285 123.293 119.914 0.156 0.000 2.628 102 V HA 0.243 4.362 4.120 -0.001 0.000 0.306 102 V C -0.176 175.967 176.094 0.081 0.000 1.045 102 V CA -1.039 61.309 62.300 0.080 0.000 0.905 102 V CB 1.972 33.815 31.823 0.033 0.000 0.997 102 V HN 0.674 nan 8.190 nan 0.000 0.436 103 D N 1.814 122.244 120.400 0.051 0.000 2.377 103 D HA 0.411 5.050 4.640 -0.001 0.000 0.245 103 D C -0.084 176.234 176.300 0.030 0.000 1.196 103 D CA -0.108 53.916 54.000 0.041 0.000 0.962 103 D CB 1.159 41.969 40.800 0.016 0.000 1.127 103 D HN 0.523 nan 8.370 nan 0.000 0.471 104 I N -1.508 119.079 120.570 0.028 0.000 2.664 104 I HA 0.366 4.535 4.170 -0.001 0.000 0.308 104 I C 0.294 176.391 176.117 -0.034 0.000 0.984 104 I CA -0.949 60.364 61.300 0.022 0.000 1.213 104 I CB 1.161 39.207 38.000 0.077 0.000 1.379 104 I HN 0.064 nan 8.210 nan 0.000 0.501 105 D N 5.098 125.470 120.400 -0.047 0.000 2.383 105 D HA 0.135 4.774 4.640 -0.001 0.000 0.252 105 D C -1.660 174.530 176.300 -0.183 0.000 1.166 105 D CA -1.903 52.042 54.000 -0.092 0.000 0.879 105 D CB 1.577 42.341 40.800 -0.060 0.000 1.164 105 D HN 0.375 nan 8.370 nan 0.000 0.462 106 P HA -0.046 nan 4.420 nan 0.000 0.226 106 P C 0.855 177.852 177.300 -0.506 0.000 1.153 106 P CA 0.739 63.650 63.100 -0.316 0.000 0.777 106 P CB 0.582 32.154 31.700 -0.213 0.000 0.794 107 R N -0.389 119.878 120.500 -0.389 0.000 2.105 107 R HA 0.036 4.375 4.340 -0.001 0.000 0.214 107 R C 2.375 178.531 176.300 -0.241 0.000 1.091 107 R CA 1.804 57.698 56.100 -0.342 0.000 1.007 107 R CB -1.503 28.579 30.300 -0.362 0.000 0.912 107 R HN 0.251 nan 8.270 nan 0.000 0.450 108 T N -3.379 111.117 114.554 -0.097 0.000 3.067 108 T HA 0.010 4.359 4.350 -0.001 0.000 0.257 108 T C 0.316 175.082 174.700 0.110 0.000 1.105 108 T CA 0.262 62.413 62.100 0.084 0.000 1.104 108 T CB -0.163 68.786 68.868 0.136 0.000 0.925 108 T HN 0.341 nan 8.240 nan 0.000 0.498 109 Y N 0.208 120.556 120.300 0.079 0.000 4.881 109 Y HA -0.214 4.335 4.550 -0.001 0.000 0.241 109 Y C 0.358 176.299 175.900 0.069 0.000 0.985 109 Y CA 0.397 58.538 58.100 0.068 0.000 1.976 109 Y CB -2.588 35.948 38.460 0.126 0.000 1.528 109 Y HN 0.334 nan 8.280 nan 0.000 0.581 110 N N 0.650 119.420 118.700 0.117 0.000 2.443 110 N HA 0.429 5.168 4.740 -0.001 0.000 0.293 110 N C -0.280 175.241 175.510 0.018 0.000 1.159 110 N CA -0.901 52.184 53.050 0.059 0.000 0.904 110 N CB 1.216 39.711 38.487 0.012 0.000 1.214 110 N HN 0.216 nan 8.380 nan 0.000 0.513 111 L N 1.042 122.258 121.223 -0.011 0.000 2.640 111 L HA -0.089 4.250 4.340 -0.001 0.000 0.280 111 L C 0.122 176.965 176.870 -0.044 0.000 1.229 111 L CA 0.375 55.200 54.840 -0.024 0.000 0.919 111 L CB 0.189 42.214 42.059 -0.058 0.000 1.168 111 L HN 0.442 nan 8.230 nan 0.000 0.496 112 D N 7.398 127.783 120.400 -0.025 0.000 2.336 112 D HA 0.179 4.818 4.640 -0.001 0.000 0.249 112 D C -1.736 174.544 176.300 -0.032 0.000 1.213 112 D CA -2.170 51.813 54.000 -0.029 0.000 0.870 112 D CB 1.577 42.363 40.800 -0.024 0.000 1.076 112 D HN 0.310 nan 8.370 nan 0.000 0.483 113 P HA -0.104 nan 4.420 nan 0.000 0.222 113 P C 1.049 178.342 177.300 -0.012 0.000 1.147 113 P CA 0.725 63.806 63.100 -0.032 0.000 0.790 113 P CB 0.338 32.021 31.700 -0.028 0.000 0.780 114 Q N -0.916 118.878 119.800 -0.009 0.000 2.488 114 Q HA 0.063 4.402 4.340 -0.001 0.000 0.211 114 Q C 1.630 177.628 176.000 -0.004 0.000 0.967 114 Q CA 0.813 56.614 55.803 -0.003 0.000 0.926 114 Q CB -0.253 28.482 28.738 -0.006 0.000 0.992 114 Q HN 0.405 nan 8.270 nan 0.000 0.506 115 L N -0.631 120.587 121.223 -0.009 0.000 2.693 115 L HA 0.059 4.398 4.340 -0.001 0.000 0.235 115 L C 1.693 178.556 176.870 -0.012 0.000 1.127 115 L CA -0.118 54.717 54.840 -0.008 0.000 0.914 115 L CB 0.021 42.076 42.059 -0.006 0.000 1.193 115 L HN 0.107 nan 8.230 nan 0.000 0.502 116 L N 0.540 121.754 121.223 -0.015 0.000 2.072 116 L HA -0.111 4.228 4.340 -0.001 0.000 0.205 116 L C 2.310 179.156 176.870 -0.040 0.000 1.079 116 L CA 1.882 56.706 54.840 -0.026 0.000 0.752 116 L CB -0.309 41.736 42.059 -0.025 0.000 0.906 116 L HN 0.239 nan 8.230 nan 0.000 0.436 117 E N -0.653 119.535 120.200 -0.020 0.000 2.150 117 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 117 E C 1.989 178.552 176.600 -0.060 0.000 0.985 117 E CA 0.875 57.258 56.400 -0.029 0.000 0.814 117 E CB -0.092 29.644 29.700 0.059 0.000 0.752 117 E HN 0.602 nan 8.360 nan 0.000 0.466 118 A N 0.444 123.244 122.820 -0.034 0.000 2.119 118 A HA 0.089 4.408 4.320 -0.001 0.000 0.217 118 A C 2.123 179.677 177.584 -0.050 0.000 1.153 118 A CA 1.165 53.183 52.037 -0.031 0.000 0.692 118 A CB -0.225 18.767 19.000 -0.014 0.000 0.799 118 A HN 0.347 nan 8.150 nan 0.000 0.458 119 A N -0.546 122.237 122.820 -0.063 0.000 2.195 119 A HA 0.365 4.684 4.320 -0.001 0.000 0.210 119 A C 0.814 178.333 177.584 -0.109 0.000 1.165 119 A CA -0.163 51.833 52.037 -0.069 0.000 0.806 119 A CB -0.246 18.722 19.000 -0.053 0.000 0.847 119 A HN 0.414 nan 8.150 nan 0.000 0.482 120 I N 2.331 122.802 120.570 -0.166 0.000 2.517 120 I HA 0.114 4.283 4.170 -0.001 0.000 0.285 120 I C 0.966 176.964 176.117 -0.200 0.000 1.106 120 I CA 0.119 61.269 61.300 -0.250 0.000 1.402 120 I CB 0.730 38.426 38.000 -0.508 0.000 1.399 120 I HN 0.360 nan 8.210 nan 0.000 0.535 121 T N 3.138 117.604 114.554 -0.146 0.000 2.905 121 T HA 0.447 4.796 4.350 -0.001 0.000 0.283 121 T C -1.945 172.709 174.700 -0.077 0.000 1.031 121 T CA -1.768 60.274 62.100 -0.096 0.000 1.002 121 T CB 1.610 70.438 68.868 -0.068 0.000 1.200 121 T HN 0.222 nan 8.240 nan 0.000 0.560 122 P HA 0.039 nan 4.420 nan 0.000 0.221 122 P C 1.116 178.400 177.300 -0.027 0.000 1.145 122 P CA 0.892 63.979 63.100 -0.021 0.000 0.795 122 P CB 0.050 31.744 31.700 -0.010 0.000 0.775 123 R N -1.602 118.874 120.500 -0.039 0.000 2.310 123 R HA 0.116 4.455 4.340 -0.001 0.000 0.202 123 R C 0.195 176.467 176.300 -0.047 0.000 0.933 123 R CA 0.217 56.294 56.100 -0.039 0.000 1.054 123 R CB -0.297 29.978 30.300 -0.041 0.000 0.985 123 R HN 0.136 nan 8.270 nan 0.000 0.489 124 T N 1.098 115.616 114.554 -0.060 0.000 2.799 124 T HA 0.037 4.386 4.350 -0.001 0.000 0.296 124 T C 0.854 175.529 174.700 -0.042 0.000 0.947 124 T CA 0.260 62.321 62.100 -0.066 0.000 1.141 124 T CB 1.425 70.234 68.868 -0.100 0.000 0.891 124 T HN 0.008 nan 8.240 nan 0.000 0.533 125 K N 1.842 122.220 120.400 -0.037 0.000 2.365 125 K HA 0.549 4.868 4.320 -0.001 0.000 0.195 125 K C 0.287 176.881 176.600 -0.011 0.000 1.079 125 K CA 0.173 56.448 56.287 -0.020 0.000 0.979 125 K CB 0.691 33.177 32.500 -0.023 0.000 0.929 125 K HN 0.727 nan 8.250 nan 0.000 0.523 126 A N -0.031 122.779 122.820 -0.017 0.000 2.612 126 A HA 0.641 4.960 4.320 -0.001 0.000 0.293 126 A C -1.621 175.958 177.584 -0.009 0.000 1.075 126 A CA -0.750 51.286 52.037 -0.002 0.000 0.680 126 A CB 0.929 19.930 19.000 0.002 0.000 1.279 126 A HN 0.083 nan 8.150 nan 0.000 0.411 127 I N 0.949 121.525 120.570 0.011 0.000 2.465 127 I HA 0.451 4.620 4.170 -0.001 0.000 0.291 127 I C -0.877 175.262 176.117 0.036 0.000 1.014 127 I CA -0.269 61.036 61.300 0.008 0.000 1.093 127 I CB 1.919 39.925 38.000 0.011 0.000 1.267 127 I HN 0.490 nan 8.210 nan 0.000 0.431 128 I N 7.754 128.340 120.570 0.026 0.000 2.621 128 I HA 0.306 4.475 4.170 -0.001 0.000 0.276 128 I C -2.481 173.663 176.117 0.045 0.000 1.118 128 I CA -1.725 59.606 61.300 0.051 0.000 1.159 128 I CB 0.726 38.746 38.000 0.033 0.000 1.357 128 I HN 0.191 nan 8.210 nan 0.000 0.513 129 P HA 0.198 nan 4.420 nan 0.000 0.278 129 P C -0.379 176.956 177.300 0.058 0.000 1.238 129 P CA -0.215 62.872 63.100 -0.023 0.000 0.794 129 P CB 1.265 32.820 31.700 -0.243 0.000 0.955 130 V N 2.042 121.972 119.914 0.027 0.000 2.547 130 V HA 0.230 4.349 4.120 -0.001 0.000 0.299 130 V C 0.527 176.656 176.094 0.059 0.000 1.040 130 V CA -0.249 62.087 62.300 0.060 0.000 0.913 130 V CB 1.554 33.394 31.823 0.029 0.000 0.992 130 V HN 0.424 nan 8.190 nan 0.000 0.449 131 S N 4.916 120.682 115.700 0.110 0.000 3.729 131 S HA 0.321 4.790 4.470 -0.001 0.000 0.235 131 S C -0.217 174.424 174.600 0.067 0.000 1.367 131 S CA -0.289 57.977 58.200 0.110 0.000 0.907 131 S CB -0.413 62.890 63.200 0.172 0.000 1.471 131 S HN 0.500 nan 8.310 nan 0.000 0.476 132 L N 3.127 124.354 121.223 0.007 0.000 2.439 132 L HA 0.231 4.570 4.340 -0.001 0.000 0.269 132 L C 0.148 176.997 176.870 -0.035 0.000 1.179 132 L CA 0.535 55.311 54.840 -0.107 0.000 0.828 132 L CB -0.439 41.441 42.059 -0.297 0.000 1.106 132 L HN 0.650 nan 8.230 nan 0.000 0.467 133 Y N 2.620 122.962 120.300 0.070 0.000 4.753 133 Y HA -0.200 4.349 4.550 -0.002 0.000 0.232 133 Y C 1.440 177.354 175.900 0.023 0.000 1.029 133 Y CA 1.120 59.243 58.100 0.038 0.000 1.996 133 Y CB -2.163 36.311 38.460 0.024 0.000 1.602 133 Y HN 0.904 nan 8.280 nan 0.000 0.621 134 G N -0.527 108.370 108.800 0.161 0.000 2.179 134 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.220 134 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.220 134 G C 0.018 174.941 174.900 0.039 0.000 0.990 134 G CA 0.157 45.323 45.100 0.110 0.000 0.646 134 G HN 0.860 nan 8.290 nan 0.000 0.517 135 Q N -0.003 119.819 119.800 0.036 0.000 2.342 135 Q HA 0.691 5.030 4.340 -0.001 0.000 0.267 135 Q C 0.068 176.115 176.000 0.079 0.000 1.038 135 Q CA -0.817 54.999 55.803 0.023 0.000 0.832 135 Q CB 1.702 30.419 28.738 -0.036 0.000 1.323 135 Q HN 0.257 nan 8.270 nan 0.000 0.448 136 C N 2.538 121.907 119.300 0.116 0.000 2.644 136 C HA 0.574 5.033 4.460 -0.001 0.000 0.417 136 C C 1.047 176.092 174.990 0.092 0.000 1.304 136 C CA -0.138 58.981 59.018 0.167 0.000 2.035 136 C CB -0.271 27.602 27.740 0.222 0.000 2.673 136 C HN 0.915 nan 8.230 nan 0.000 0.602 137 A N 2.220 125.034 122.820 -0.010 0.000 2.409 137 A HA 0.202 4.521 4.320 -0.001 0.000 0.246 137 A C 0.554 177.879 177.584 -0.431 0.000 1.099 137 A CA 0.026 51.885 52.037 -0.297 0.000 0.789 137 A CB 0.118 18.760 19.000 -0.596 0.000 1.053 137 A HN 0.866 nan 8.150 nan 0.000 0.503 138 D N 0.472 120.664 120.400 -0.347 0.000 2.551 138 D HA 0.223 4.862 4.640 -0.001 0.000 0.223 138 D C 0.305 176.410 176.300 -0.324 0.000 1.144 138 D CA -0.034 53.871 54.000 -0.158 0.000 1.025 138 D CB -0.796 40.005 40.800 0.003 0.000 1.085 138 D HN 0.357 nan 8.370 nan 0.000 0.506 139 F N 0.687 120.334 119.950 -0.504 0.000 2.234 139 F HA -0.103 4.423 4.527 -0.002 0.000 0.299 139 F C 2.029 177.782 175.800 -0.077 0.000 1.087 139 F CA 0.767 58.567 58.000 -0.333 0.000 1.340 139 F CB 0.095 38.816 39.000 -0.465 0.000 1.031 139 F HN 0.238 nan 8.300 nan 0.000 0.500 140 D N -0.064 120.484 120.400 0.247 0.000 2.144 140 D HA -0.117 4.522 4.640 -0.001 0.000 0.200 140 D C 2.354 178.737 176.300 0.137 0.000 0.978 140 D CA 1.339 55.481 54.000 0.238 0.000 0.833 140 D CB -0.535 40.436 40.800 0.285 0.000 0.961 140 D HN 0.228 nan 8.370 nan 0.000 0.470 141 A N 0.624 123.507 122.820 0.106 0.000 1.873 141 A HA -0.104 4.215 4.320 -0.001 0.000 0.215 141 A C 2.359 179.961 177.584 0.030 0.000 1.186 141 A CA 0.820 52.891 52.037 0.057 0.000 0.616 141 A CB -0.670 18.353 19.000 0.039 0.000 0.823 141 A HN 0.176 nan 8.150 nan 0.000 0.442 142 I N 0.096 120.655 120.570 -0.018 0.000 2.252 142 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 142 I C 2.043 178.190 176.117 0.050 0.000 1.102 142 I CA 1.089 62.373 61.300 -0.026 0.000 1.385 142 I CB -0.407 37.501 38.000 -0.154 0.000 1.064 142 I HN 0.288 nan 8.210 nan 0.000 0.414 143 N N 1.136 119.892 118.700 0.093 0.000 2.188 143 N HA -0.105 4.634 4.740 -0.001 0.000 0.184 143 N C 1.920 177.486 175.510 0.093 0.000 1.018 143 N CA 1.489 54.609 53.050 0.116 0.000 0.858 143 N CB -0.378 38.193 38.487 0.140 0.000 0.989 143 N HN 0.337 nan 8.380 nan 0.000 0.426 144 A N 1.301 124.171 122.820 0.083 0.000 1.883 144 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 144 A C 2.329 179.958 177.584 0.075 0.000 1.186 144 A CA 1.067 53.145 52.037 0.067 0.000 0.624 144 A CB -0.710 18.325 19.000 0.059 0.000 0.822 144 A HN 0.216 nan 8.150 nan 0.000 0.444 145 I N -0.370 120.257 120.570 0.095 0.000 2.142 145 I HA -0.266 3.903 4.170 -0.001 0.000 0.240 145 I C 3.015 179.272 176.117 0.233 0.000 1.078 145 I CA 1.094 62.487 61.300 0.156 0.000 1.343 145 I CB -0.445 37.631 38.000 0.127 0.000 1.046 145 I HN 0.348 nan 8.210 nan 0.000 0.405 146 A N -0.175 122.742 122.820 0.163 0.000 1.917 146 A HA -0.287 4.032 4.320 -0.001 0.000 0.219 146 A C 2.493 180.177 177.584 0.166 0.000 1.182 146 A CA 2.460 54.597 52.037 0.167 0.000 0.633 146 A CB -0.912 18.154 19.000 0.110 0.000 0.819 146 A HN 0.432 nan 8.150 nan 0.000 0.448 147 S N -0.616 115.150 115.700 0.109 0.000 2.383 147 S HA -0.187 4.282 4.470 -0.001 0.000 0.227 147 S C 2.067 176.678 174.600 0.018 0.000 1.026 147 S CA 1.770 60.008 58.200 0.064 0.000 0.981 147 S CB -0.343 62.885 63.200 0.048 0.000 0.818 147 S HN 0.622 nan 8.310 nan 0.000 0.472 148 K N -0.969 119.417 120.400 -0.024 0.000 2.211 148 K HA -0.132 4.187 4.320 -0.001 0.000 0.204 148 K C 0.830 177.222 176.600 -0.347 0.000 1.047 148 K CA 1.577 57.733 56.287 -0.217 0.000 0.935 148 K CB -0.169 32.143 32.500 -0.314 0.000 0.728 148 K HN 0.557 nan 8.250 nan 0.000 0.452 149 Y N -0.900 119.407 120.300 0.013 0.000 2.467 149 Y HA 0.256 4.805 4.550 -0.001 0.000 0.250 149 Y C 1.072 176.978 175.900 0.010 0.000 1.155 149 Y CA 0.166 58.272 58.100 0.010 0.000 1.249 149 Y CB 1.156 39.621 38.460 0.007 0.000 1.146 149 Y HN 0.215 nan 8.280 nan 0.000 0.524 150 G N 1.624 110.495 108.800 0.118 0.000 2.249 150 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.273 150 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.273 150 G C -0.047 174.906 174.900 0.089 0.000 1.036 150 G CA 0.246 45.396 45.100 0.083 0.000 0.824 150 G HN 0.364 nan 8.290 nan 0.000 0.504 151 I N 1.912 122.548 120.570 0.110 0.000 2.331 151 I HA 0.294 4.463 4.170 -0.001 0.000 0.292 151 I C -1.395 174.761 176.117 0.065 0.000 0.998 151 I CA -2.428 58.917 61.300 0.075 0.000 1.267 151 I CB 1.439 39.477 38.000 0.064 0.000 1.386 151 I HN -0.047 nan 8.210 nan 0.000 0.476 152 P HA 0.096 nan 4.420 nan 0.000 0.271 152 P C -0.750 176.586 177.300 0.059 0.000 1.216 152 P CA -0.084 63.046 63.100 0.051 0.000 0.776 152 P CB 1.237 32.959 31.700 0.037 0.000 0.881 153 V N 4.875 124.835 119.914 0.077 0.000 2.409 153 V HA 0.335 4.454 4.120 -0.001 0.000 0.291 153 V C 0.475 176.633 176.094 0.107 0.000 1.020 153 V CA -0.567 61.799 62.300 0.111 0.000 0.848 153 V CB 1.275 33.200 31.823 0.170 0.000 0.990 153 V HN 0.380 nan 8.190 nan 0.000 0.430 154 I N 4.067 124.701 120.570 0.107 0.000 2.330 154 I HA 0.366 4.535 4.170 -0.001 0.000 0.289 154 I C 0.424 176.627 176.117 0.144 0.000 1.001 154 I CA -0.306 61.049 61.300 0.092 0.000 1.193 154 I CB 1.355 39.394 38.000 0.064 0.000 1.345 154 I HN 0.660 nan 8.210 nan 0.000 0.461 155 E N 5.717 125.988 120.200 0.118 0.000 2.257 155 E HA -0.022 4.327 4.350 -0.001 0.000 0.278 155 E C -0.589 176.096 176.600 0.142 0.000 1.049 155 E CA -0.498 56.015 56.400 0.188 0.000 0.876 155 E CB 0.759 30.423 29.700 -0.061 0.000 1.035 155 E HN 0.430 nan 8.360 nan 0.000 0.419 156 D N 4.057 124.550 120.400 0.155 0.000 2.435 156 D HA 0.140 4.779 4.640 -0.001 0.000 0.230 156 D C -0.293 176.080 176.300 0.121 0.000 1.215 156 D CA -0.127 53.938 54.000 0.108 0.000 0.947 156 D CB 0.607 41.455 40.800 0.080 0.000 1.048 156 D HN 0.456 nan 8.370 nan 0.000 0.512 157 A N 3.294 126.187 122.820 0.122 0.000 2.532 157 A HA 0.457 4.776 4.320 -0.001 0.000 0.273 157 A C 1.848 179.514 177.584 0.136 0.000 1.342 157 A CA 0.352 52.475 52.037 0.144 0.000 0.929 157 A CB -0.111 18.988 19.000 0.165 0.000 1.051 157 A HN 0.548 nan 8.150 nan 0.000 0.521 158 A N 0.001 122.870 122.820 0.082 0.000 1.948 158 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 158 A C 1.891 179.524 177.584 0.082 0.000 1.177 158 A CA 1.833 53.895 52.037 0.041 0.000 0.636 158 A CB -0.271 18.729 19.000 0.001 0.000 0.815 158 A HN 0.627 nan 8.150 nan 0.000 0.449 159 Q N -0.809 119.057 119.800 0.109 0.000 2.282 159 Q HA 0.089 4.428 4.340 -0.001 0.000 0.206 159 Q C 1.001 177.117 176.000 0.193 0.000 0.878 159 Q CA 0.596 56.484 55.803 0.142 0.000 0.944 159 Q CB 0.376 29.188 28.738 0.123 0.000 1.100 159 Q HN 0.735 nan 8.270 nan 0.000 0.509 160 S N -1.117 114.710 115.700 0.210 0.000 2.749 160 S HA 0.194 4.663 4.470 -0.001 0.000 0.246 160 S C -0.080 174.682 174.600 0.269 0.000 1.023 160 S CA -0.653 57.673 58.200 0.210 0.000 1.012 160 S CB -0.107 63.186 63.200 0.154 0.000 0.942 160 S HN 0.192 nan 8.310 nan 0.000 0.531 161 F N 3.359 123.431 119.950 0.203 0.000 2.608 161 F HA 0.435 4.962 4.527 -0.001 0.000 0.380 161 F C 1.568 177.660 175.800 0.486 0.000 1.083 161 F CA 1.645 59.806 58.000 0.268 0.000 1.266 161 F CB 0.103 39.225 39.000 0.204 0.000 1.076 161 F HN 0.458 nan 8.300 nan 0.000 0.574 162 G N 3.177 111.957 108.800 -0.034 0.000 2.225 162 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.254 162 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.254 162 G C 0.360 175.289 174.900 0.048 0.000 0.988 162 G CA 0.038 45.273 45.100 0.224 0.000 0.625 162 G HN 1.267 nan 8.290 nan 0.000 0.527 163 A N -0.092 122.761 122.820 0.055 0.000 2.386 163 A HA 0.703 5.022 4.320 -0.001 0.000 0.246 163 A C 0.681 178.259 177.584 -0.011 0.000 1.089 163 A CA 1.282 53.337 52.037 0.029 0.000 0.790 163 A CB 0.467 19.505 19.000 0.063 0.000 1.042 163 A HN 1.195 nan 8.150 nan 0.000 0.497 164 S N -0.849 114.854 115.700 0.005 0.000 2.542 164 S HA 0.589 5.058 4.470 -0.001 0.000 0.293 164 S C -1.471 173.188 174.600 0.099 0.000 1.089 164 S CA -0.233 57.973 58.200 0.010 0.000 0.961 164 S CB 1.350 64.525 63.200 -0.042 0.000 1.062 164 S HN 0.655 nan 8.310 nan 0.000 0.483 165 Y N 2.247 122.530 120.300 -0.027 0.000 2.329 165 Y HA 0.372 4.922 4.550 -0.001 0.000 0.328 165 Y C -0.064 175.834 175.900 -0.003 0.000 0.992 165 Y CA -0.821 57.285 58.100 0.010 0.000 1.151 165 Y CB 0.550 39.048 38.460 0.065 0.000 1.150 165 Y HN 0.810 nan 8.280 nan 0.000 0.450 166 K N 4.850 124.992 120.400 -0.430 0.000 3.071 166 K HA -0.259 4.060 4.320 -0.001 0.000 0.262 166 K C 0.976 177.486 176.600 -0.149 0.000 0.977 166 K CA 1.106 57.193 56.287 -0.333 0.000 0.721 166 K CB -1.623 30.598 32.500 -0.466 0.000 1.293 166 K HN 1.370 nan 8.250 nan 0.000 0.475 167 G N -0.442 108.296 108.800 -0.103 0.000 2.179 167 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.260 167 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.260 167 G C -0.004 174.855 174.900 -0.068 0.000 0.977 167 G CA 0.885 45.938 45.100 -0.078 0.000 0.641 167 G HN 0.377 nan 8.290 nan 0.000 0.533 168 K N 0.335 120.714 120.400 -0.035 0.000 2.118 168 K HA 0.592 4.911 4.320 -0.001 0.000 0.254 168 K C 0.399 176.966 176.600 -0.056 0.000 0.961 168 K CA -1.026 55.237 56.287 -0.040 0.000 0.876 168 K CB 0.962 33.467 32.500 0.007 0.000 1.077 168 K HN 0.007 nan 8.250 nan 0.000 0.440 169 R N 0.883 121.304 120.500 -0.131 0.000 2.490 169 R HA 0.084 4.423 4.340 -0.001 0.000 0.278 169 R C 0.246 176.458 176.300 -0.147 0.000 1.069 169 R CA -0.232 55.762 56.100 -0.176 0.000 1.080 169 R CB 1.261 31.374 30.300 -0.311 0.000 1.030 169 R HN 0.649 nan 8.270 nan 0.000 0.491 170 S N 0.289 115.919 115.700 -0.117 0.000 2.561 170 S HA -0.094 4.375 4.470 -0.001 0.000 0.294 170 S C 0.652 175.142 174.600 -0.184 0.000 1.294 170 S CA 0.484 58.615 58.200 -0.116 0.000 1.055 170 S CB -0.004 63.182 63.200 -0.024 0.000 0.819 170 S HN 0.752 nan 8.310 nan 0.000 0.503 171 C N 2.617 121.810 119.300 -0.178 0.000 5.444 171 C HA -0.109 4.350 4.460 -0.001 0.000 0.217 171 C C 0.784 175.680 174.990 -0.157 0.000 1.175 171 C CA 0.611 59.531 59.018 -0.164 0.000 1.219 171 C CB -2.654 24.884 27.740 -0.336 0.000 1.997 171 C HN 0.969 nan 8.230 nan 0.000 0.644 172 N N 0.077 118.667 118.700 -0.182 0.000 2.497 172 N HA 0.484 5.223 4.740 -0.001 0.000 0.284 172 N C 0.402 175.827 175.510 -0.143 0.000 1.459 172 N CA -0.107 52.869 53.050 -0.123 0.000 0.899 172 N CB 0.083 38.504 38.487 -0.109 0.000 1.316 172 N HN 0.606 nan 8.380 nan 0.000 0.500 173 L N -1.301 119.761 121.223 -0.269 0.000 2.966 173 L HA 0.407 4.746 4.340 -0.001 0.000 0.262 173 L C 0.112 176.759 176.870 -0.372 0.000 1.165 173 L CA -0.081 54.532 54.840 -0.377 0.000 0.978 173 L CB 0.195 41.790 42.059 -0.775 0.000 1.337 173 L HN 0.190 nan 8.230 nan 0.000 0.563 174 S N -3.359 112.185 115.700 -0.261 0.000 2.727 174 S HA 0.260 4.729 4.470 -0.001 0.000 0.278 174 S C 0.559 175.138 174.600 -0.034 0.000 1.186 174 S CA -0.091 58.034 58.200 -0.124 0.000 0.836 174 S CB 1.225 64.332 63.200 -0.154 0.000 1.186 174 S HN -0.085 nan 8.310 nan 0.000 0.499 175 T N 0.415 114.979 114.554 0.017 0.000 2.665 175 T HA 0.040 4.389 4.350 -0.001 0.000 0.268 175 T C 0.801 175.527 174.700 0.043 0.000 1.035 175 T CA 1.965 64.087 62.100 0.036 0.000 1.151 175 T CB -0.425 68.470 68.868 0.045 0.000 0.862 175 T HN 1.095 nan 8.240 nan 0.000 0.438 176 V N -0.998 118.940 119.914 0.039 0.000 3.178 176 V HA 0.755 4.874 4.120 -0.001 0.000 0.302 176 V C -2.057 174.073 176.094 0.060 0.000 1.262 176 V CA -0.565 61.773 62.300 0.063 0.000 1.030 176 V CB 2.031 33.885 31.823 0.052 0.000 1.074 176 V HN 0.469 nan 8.190 nan 0.000 0.438 177 A N 2.926 125.816 122.820 0.117 0.000 2.539 177 A HA 0.893 5.213 4.320 -0.001 0.000 0.296 177 A C -1.082 176.615 177.584 0.188 0.000 1.073 177 A CA -0.381 51.736 52.037 0.134 0.000 0.700 177 A CB 1.767 20.846 19.000 0.131 0.000 1.296 177 A HN 1.197 nan 8.150 nan 0.000 0.405 178 C N 0.308 119.694 119.300 0.144 0.000 2.563 178 C HA 0.958 5.417 4.460 -0.001 0.000 0.314 178 C C 0.552 175.602 174.990 0.100 0.000 1.199 178 C CA -0.347 58.729 59.018 0.096 0.000 1.564 178 C CB 1.434 29.195 27.740 0.036 0.000 2.173 178 C HN 1.010 nan 8.230 nan 0.000 0.485 179 T N 0.388 114.952 114.554 0.017 0.000 2.838 179 T HA 0.718 5.067 4.350 -0.001 0.000 0.292 179 T C -1.065 173.429 174.700 -0.343 0.000 1.113 179 T CA -0.185 61.865 62.100 -0.084 0.000 1.008 179 T CB 1.790 70.670 68.868 0.020 0.000 1.259 179 T HN 0.785 nan 8.240 nan 0.000 0.520 180 S N 0.540 116.026 115.700 -0.357 0.000 2.513 180 S HA 0.667 5.136 4.470 -0.001 0.000 0.299 180 S C -1.015 173.336 174.600 -0.415 0.000 1.087 180 S CA -0.600 57.394 58.200 -0.343 0.000 1.012 180 S CB 0.492 63.639 63.200 -0.088 0.000 1.044 180 S HN 0.508 nan 8.310 nan 0.000 0.485 181 F N 3.392 123.340 119.950 -0.004 0.000 2.772 181 F HA 0.385 4.911 4.527 -0.002 0.000 0.302 181 F C 0.252 176.075 175.800 0.040 0.000 1.136 181 F CA -1.620 56.356 58.000 -0.039 0.000 1.322 181 F CB -0.569 38.361 39.000 -0.117 0.000 0.967 181 F HN 0.590 nan 8.300 nan 0.000 0.513 182 F N 3.595 123.584 119.950 0.065 0.000 2.628 182 F HA 0.072 4.598 4.527 -0.002 0.000 0.362 182 F C -1.245 174.609 175.800 0.090 0.000 1.148 182 F CA -1.455 56.580 58.000 0.059 0.000 1.352 182 F CB 0.742 39.747 39.000 0.007 0.000 1.081 182 F HN -0.093 nan 8.300 nan 0.000 0.605 183 P HA -0.121 nan 4.420 nan 0.000 0.218 183 P C -0.133 177.180 177.300 0.021 0.000 1.148 183 P CA 1.631 64.621 63.100 -0.184 0.000 0.822 183 P CB -0.092 31.449 31.700 -0.264 0.000 0.784 187 L N 1.306 122.499 121.223 -0.050 0.000 2.287 187 L HA 0.795 5.134 4.340 -0.001 0.000 0.287 187 L C -0.231 176.620 176.870 -0.032 0.000 1.022 187 L CA -0.179 54.467 54.840 -0.324 0.000 0.814 187 L CB 1.291 42.885 42.059 -0.775 0.000 1.217 187 L HN 0.212 nan 8.230 nan 0.000 0.420 188 G N 3.341 112.104 108.800 -0.062 0.000 2.612 188 G HA2 0.581 4.540 3.960 -0.001 0.000 0.298 188 G HA3 0.581 4.540 3.960 -0.001 0.000 0.298 188 G C -0.655 174.180 174.900 -0.108 0.000 1.336 188 G CA -0.218 44.895 45.100 0.021 0.000 0.953 188 G HN 1.006 nan 8.290 nan 0.000 0.482 189 C N -0.782 118.476 119.300 -0.070 0.000 2.566 189 C HA 0.753 5.212 4.460 -0.001 0.000 0.401 189 C C -0.072 174.916 174.990 -0.004 0.000 2.232 189 C CA -1.008 57.905 59.018 -0.174 0.000 1.808 189 C CB 0.372 28.032 27.740 -0.132 0.000 2.068 189 C HN 0.570 nan 8.230 nan 0.000 0.441 190 Y N 1.253 121.503 120.300 -0.084 0.000 2.764 190 Y HA 0.600 5.149 4.550 -0.002 0.000 0.350 190 Y C 0.940 176.787 175.900 -0.088 0.000 0.982 190 Y CA 0.035 58.080 58.100 -0.092 0.000 1.431 190 Y CB 0.102 38.520 38.460 -0.071 0.000 1.326 190 Y HN 1.226 nan 8.280 nan 0.000 0.550 191 G N -1.123 107.703 108.800 0.043 0.000 2.325 191 G HA2 0.077 4.036 3.960 -0.001 0.000 0.295 191 G HA3 0.077 4.036 3.960 -0.001 0.000 0.295 191 G C -1.710 173.189 174.900 -0.002 0.000 1.274 191 G CA -0.978 44.125 45.100 0.005 0.000 0.857 191 G HN -0.111 nan 8.290 nan 0.000 0.499 192 D N 0.300 120.727 120.400 0.046 0.000 2.345 192 D HA 0.556 5.195 4.640 -0.001 0.000 0.247 192 D C 0.445 176.806 176.300 0.101 0.000 1.108 192 D CA 1.196 55.257 54.000 0.102 0.000 0.894 192 D CB 1.541 42.410 40.800 0.115 0.000 1.203 192 D HN 0.899 nan 8.370 nan 0.000 0.430 193 G N -0.422 108.456 108.800 0.129 0.000 2.601 193 G HA2 0.605 4.564 3.960 -0.001 0.000 0.291 193 G HA3 0.605 4.564 3.960 -0.001 0.000 0.291 193 G C -0.966 173.963 174.900 0.049 0.000 1.456 193 G CA -0.398 44.794 45.100 0.154 0.000 0.804 193 G HN 0.616 nan 8.290 nan 0.000 0.499 194 G N -1.556 107.218 108.800 -0.044 0.000 2.606 194 G HA2 1.040 4.999 3.960 -0.001 0.000 0.300 194 G HA3 1.040 4.999 3.960 -0.001 0.000 0.300 194 G C -1.085 173.602 174.900 -0.356 0.000 1.360 194 G CA 0.317 45.168 45.100 -0.416 0.000 0.783 194 G HN 2.046 nan 8.290 nan 0.000 0.484 195 A N -1.021 121.534 122.820 -0.442 0.000 2.610 195 A HA 0.832 5.152 4.320 -0.001 0.000 0.291 195 A C -1.647 175.759 177.584 -0.295 0.000 1.086 195 A CA -0.554 51.299 52.037 -0.307 0.000 0.677 195 A CB 1.148 19.994 19.000 -0.257 0.000 1.278 195 A HN 0.929 nan 8.150 nan 0.000 0.414 196 I N 0.166 120.490 120.570 -0.409 0.000 2.582 196 I HA 0.601 4.770 4.170 -0.001 0.000 0.292 196 I C -1.504 174.328 176.117 -0.474 0.000 1.066 196 I CA -0.286 60.857 61.300 -0.262 0.000 1.053 196 I CB 2.039 39.955 38.000 -0.140 0.000 1.241 196 I HN 0.550 nan 8.210 nan 0.000 0.421 197 F N 2.767 122.761 119.950 0.074 0.000 2.551 197 F HA 0.753 5.279 4.527 -0.001 0.000 0.316 197 F C 0.232 176.088 175.800 0.094 0.000 1.089 197 F CA -0.623 57.445 58.000 0.113 0.000 0.915 197 F CB 2.398 41.480 39.000 0.137 0.000 1.186 197 F HN 0.296 nan 8.300 nan 0.000 0.456 198 T N 0.538 115.274 114.554 0.304 0.000 2.786 198 T HA 0.262 4.611 4.350 -0.001 0.000 0.316 198 T C -0.396 174.489 174.700 0.309 0.000 1.503 198 T CA -0.595 61.644 62.100 0.231 0.000 1.019 198 T CB 1.277 70.226 68.868 0.135 0.000 1.415 198 T HN 0.522 nan 8.240 nan 0.000 0.496 199 N N 1.133 119.970 118.700 0.228 0.000 2.282 199 N HA 0.130 4.869 4.740 -0.001 0.000 0.185 199 N C -0.199 175.477 175.510 0.277 0.000 1.099 199 N CA -0.001 53.189 53.050 0.234 0.000 0.878 199 N CB 0.292 38.851 38.487 0.120 0.000 0.993 199 N HN 0.607 nan 8.380 nan 0.000 0.481 200 D N 1.445 121.959 120.400 0.190 0.000 2.339 200 D HA -0.009 4.631 4.640 -0.001 0.000 0.256 200 D C 0.269 176.609 176.300 0.068 0.000 1.214 200 D CA 0.043 54.111 54.000 0.114 0.000 0.877 200 D CB 0.958 41.790 40.800 0.054 0.000 1.111 200 D HN 0.074 nan 8.370 nan 0.000 0.478 201 D N 3.375 123.842 120.400 0.112 0.000 2.117 201 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 201 D C 1.374 177.599 176.300 -0.126 0.000 0.987 201 D CA 0.929 54.945 54.000 0.026 0.000 0.829 201 D CB 0.448 41.331 40.800 0.138 0.000 0.961 201 D HN 0.567 nan 8.370 nan 0.000 0.460 202 E N 0.681 120.850 120.200 -0.053 0.000 2.072 202 E HA -0.102 4.247 4.350 -0.001 0.000 0.190 202 E C 2.302 178.850 176.600 -0.087 0.000 0.982 202 E CA 0.102 56.467 56.400 -0.059 0.000 0.803 202 E CB -0.384 29.303 29.700 -0.022 0.000 0.755 202 E HN 0.184 nan 8.360 nan 0.000 0.453 203 L N 1.243 122.419 121.223 -0.079 0.000 2.012 203 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 203 L C 2.258 179.039 176.870 -0.148 0.000 1.073 203 L CA 2.072 56.864 54.840 -0.081 0.000 0.748 203 L CB -0.861 41.172 42.059 -0.044 0.000 0.891 203 L HN 0.056 nan 8.230 nan 0.000 0.431 204 A N -1.737 120.918 122.820 -0.275 0.000 1.883 204 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 204 A C 2.283 179.672 177.584 -0.326 0.000 1.186 204 A CA 2.492 54.269 52.037 -0.433 0.000 0.624 204 A CB -1.284 17.015 19.000 -1.167 0.000 0.822 204 A HN 0.515 nan 8.150 nan 0.000 0.444 205 T N 0.246 114.629 114.554 -0.286 0.000 2.684 205 T HA -0.067 4.282 4.350 -0.001 0.000 0.267 205 T C 2.212 176.850 174.700 -0.103 0.000 1.036 205 T CA 1.790 63.794 62.100 -0.160 0.000 1.148 205 T CB -0.486 68.316 68.868 -0.110 0.000 0.863 205 T HN 0.628 nan 8.240 nan 0.000 0.436 206 A N 0.874 123.639 122.820 -0.092 0.000 1.902 206 A HA 0.002 4.321 4.320 -0.001 0.000 0.217 206 A C 2.300 179.848 177.584 -0.060 0.000 1.181 206 A CA 1.174 53.175 52.037 -0.060 0.000 0.623 206 A CB -0.756 18.215 19.000 -0.049 0.000 0.818 206 A HN 0.509 nan 8.150 nan 0.000 0.443 207 I N -1.145 119.378 120.570 -0.079 0.000 2.179 207 I HA -0.258 3.912 4.170 -0.001 0.000 0.242 207 I C 2.744 178.819 176.117 -0.070 0.000 1.088 207 I CA 1.701 62.958 61.300 -0.072 0.000 1.357 207 I CB -0.279 37.672 38.000 -0.083 0.000 1.051 207 I HN 0.336 nan 8.210 nan 0.000 0.409 208 R N 0.563 121.015 120.500 -0.081 0.000 2.081 208 R HA -0.219 4.120 4.340 -0.001 0.000 0.235 208 R C 2.333 178.608 176.300 -0.041 0.000 1.131 208 R CA 1.635 57.698 56.100 -0.061 0.000 0.960 208 R CB -0.095 30.169 30.300 -0.060 0.000 0.856 208 R HN 0.436 nan 8.270 nan 0.000 0.436 209 Q N 0.073 119.850 119.800 -0.037 0.000 2.020 209 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 209 Q C 2.210 178.205 176.000 -0.008 0.000 0.982 209 Q CA 1.928 57.722 55.803 -0.015 0.000 0.838 209 Q CB -0.177 28.552 28.738 -0.013 0.000 0.899 209 Q HN 0.381 nan 8.270 nan 0.000 0.423 210 I N 0.742 121.299 120.570 -0.021 0.000 2.194 210 I HA -0.308 3.861 4.170 -0.001 0.000 0.246 210 I C 2.200 178.288 176.117 -0.048 0.000 1.093 210 I CA 1.163 62.448 61.300 -0.024 0.000 1.355 210 I CB -0.323 37.659 38.000 -0.030 0.000 1.046 210 I HN 0.177 nan 8.210 nan 0.000 0.413 211 A N 0.037 122.822 122.820 -0.058 0.000 2.209 211 A HA -0.024 4.296 4.320 -0.001 0.000 0.212 211 A C 1.254 178.778 177.584 -0.100 0.000 1.158 211 A CA 0.873 52.861 52.037 -0.081 0.000 0.742 211 A CB -0.186 18.774 19.000 -0.066 0.000 0.790 211 A HN 0.270 nan 8.150 nan 0.000 0.472 212 R N -0.263 120.201 120.500 -0.060 0.000 2.881 212 R HA 0.188 4.527 4.340 -0.001 0.000 0.331 212 R C -0.779 175.590 176.300 0.114 0.000 1.207 212 R CA -0.544 55.551 56.100 -0.008 0.000 1.265 212 R CB -0.646 29.669 30.300 0.025 0.000 1.351 212 R HN 0.555 nan 8.270 nan 0.000 0.613 213 H N 0.214 119.335 119.070 0.084 0.000 2.820 213 H HA -0.201 4.355 4.556 -0.001 0.000 0.295 213 H C 0.998 176.446 175.328 0.200 0.000 1.187 213 H CA 1.213 57.346 56.048 0.142 0.000 1.144 213 H CB -1.280 28.620 29.762 0.230 0.000 1.354 213 H HN 0.791 nan 8.280 nan 0.000 0.395 214 G N 0.386 109.286 108.800 0.167 0.000 2.179 214 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.257 214 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.257 214 G C 0.179 175.126 174.900 0.079 0.000 1.010 214 G CA 0.721 45.887 45.100 0.110 0.000 0.736 214 G HN 0.603 nan 8.290 nan 0.000 0.513 215 Q N 0.127 119.967 119.800 0.065 0.000 2.286 215 Q HA 0.389 4.728 4.340 -0.001 0.000 0.257 215 Q C 1.068 177.058 176.000 -0.017 0.000 0.941 215 Q CA 0.148 55.924 55.803 -0.045 0.000 0.912 215 Q CB 0.824 29.518 28.738 -0.074 0.000 1.192 215 Q HN 0.487 nan 8.270 nan 0.000 0.410 216 D N 2.571 122.971 120.400 0.000 0.000 2.367 216 D HA -0.017 4.623 4.640 -0.001 0.000 0.207 216 D C 0.092 176.411 176.300 0.031 0.000 1.034 216 D CA 0.338 54.359 54.000 0.034 0.000 0.861 216 D CB 0.473 41.316 40.800 0.071 0.000 0.943 216 D HN 0.523 nan 8.370 nan 0.000 0.515 217 R N -1.443 119.072 120.500 0.025 0.000 2.733 217 R HA 0.419 4.758 4.340 -0.001 0.000 0.272 217 R C -0.733 175.533 176.300 -0.056 0.000 1.029 217 R CA -1.080 55.012 56.100 -0.013 0.000 0.888 217 R CB 1.051 31.346 30.300 -0.009 0.000 1.251 217 R HN -0.183 nan 8.270 nan 0.000 0.464 218 R N 1.017 121.457 120.500 -0.100 0.000 2.504 218 R HA -0.059 4.280 4.340 -0.001 0.000 0.291 218 R C -0.578 175.656 176.300 -0.110 0.000 0.974 218 R CA 0.831 56.805 56.100 -0.210 0.000 1.077 218 R CB -0.144 29.971 30.300 -0.309 0.000 0.926 218 R HN 0.816 nan 8.270 nan 0.000 0.407 219 Y N 0.302 120.518 120.300 -0.140 0.000 4.079 219 Y HA -0.366 4.184 4.550 -0.001 0.000 0.223 219 Y C -0.031 175.785 175.900 -0.140 0.000 1.155 219 Y CA 0.644 58.670 58.100 -0.124 0.000 1.805 219 Y CB -1.418 37.061 38.460 0.032 0.000 1.571 219 Y HN 0.683 nan 8.280 nan 0.000 0.654 220 H N 1.181 120.098 119.070 -0.255 0.000 2.792 220 H HA 0.266 4.821 4.556 -0.002 0.000 0.298 220 H C -0.552 174.628 175.328 -0.247 0.000 1.042 220 H CA -0.561 55.388 56.048 -0.165 0.000 1.300 220 H CB 0.501 30.225 29.762 -0.062 0.000 1.431 220 H HN 0.234 nan 8.280 nan 0.000 0.496 221 H N 7.633 126.569 119.070 -0.223 0.000 2.661 221 H HA 0.086 4.641 4.556 -0.001 0.000 0.290 221 H C 1.465 176.648 175.328 -0.240 0.000 1.082 221 H CA -0.209 55.756 56.048 -0.138 0.000 1.234 221 H CB 1.169 30.906 29.762 -0.041 0.000 1.387 221 H HN 0.702 nan 8.280 nan 0.000 0.476 222 I N 0.387 120.864 120.570 -0.155 0.000 3.603 222 I HA 0.181 4.351 4.170 -0.001 0.000 0.297 222 I C 0.564 176.654 176.117 -0.044 0.000 1.269 222 I CA 0.104 61.317 61.300 -0.146 0.000 1.361 222 I CB 0.272 38.201 38.000 -0.119 0.000 1.063 222 I HN 0.230 nan 8.210 nan 0.000 0.448 223 R N 0.061 120.558 120.500 -0.005 0.000 2.734 223 R HA 0.566 4.905 4.340 -0.001 0.000 0.271 223 R C -1.378 174.939 176.300 0.029 0.000 1.021 223 R CA -0.881 55.222 56.100 0.006 0.000 0.893 223 R CB 1.436 31.736 30.300 0.000 0.000 1.244 223 R HN -0.125 nan 8.270 nan 0.000 0.464 224 V N 1.450 121.374 119.914 0.017 0.000 2.529 224 V HA 0.365 4.484 4.120 -0.001 0.000 0.292 224 V C 0.740 176.850 176.094 0.026 0.000 1.028 224 V CA 1.223 63.536 62.300 0.021 0.000 1.074 224 V CB 0.668 32.495 31.823 0.005 0.000 0.958 224 V HN 0.904 nan 8.190 nan 0.000 0.481 225 G N 3.580 112.409 108.800 0.047 0.000 3.222 225 G HA2 0.843 4.802 3.960 -0.001 0.000 0.263 225 G HA3 0.843 4.802 3.960 -0.001 0.000 0.263 225 G C -0.783 174.111 174.900 -0.011 0.000 1.312 225 G CA 0.048 45.161 45.100 0.022 0.000 0.934 225 G HN 1.099 nan 8.290 nan 0.000 0.577 226 V N -2.765 117.081 119.914 -0.112 0.000 3.182 226 V HA 0.746 4.865 4.120 -0.001 0.000 0.308 226 V C -1.251 174.549 176.094 -0.491 0.000 1.240 226 V CA -1.308 60.879 62.300 -0.188 0.000 1.063 226 V CB 1.948 33.707 31.823 -0.107 0.000 1.076 226 V HN 0.654 nan 8.190 nan 0.000 0.446 227 N N 1.441 119.897 118.700 -0.408 0.000 2.527 227 N HA 0.484 5.223 4.740 -0.001 0.000 0.236 227 N C -0.952 174.467 175.510 -0.152 0.000 0.999 227 N CA 0.295 53.123 53.050 -0.371 0.000 0.935 227 N CB 1.061 39.475 38.487 -0.123 0.000 1.132 227 N HN 0.885 nan 8.380 nan 0.000 0.511 228 S N 3.902 119.524 115.700 -0.130 0.000 2.383 228 S HA 0.467 4.936 4.470 -0.001 0.000 0.196 228 S C -0.875 173.699 174.600 -0.045 0.000 1.364 228 S CA -0.679 57.481 58.200 -0.067 0.000 1.212 228 S CB 0.008 63.169 63.200 -0.066 0.000 1.171 228 S HN 0.541 nan 8.310 nan 0.000 0.456 229 R N 1.568 122.058 120.500 -0.018 0.000 2.803 229 R HA 0.531 4.870 4.340 -0.001 0.000 0.276 229 R C -1.246 175.065 176.300 0.019 0.000 0.978 229 R CA -1.022 55.078 56.100 0.000 0.000 0.939 229 R CB 1.697 32.005 30.300 0.014 0.000 1.179 229 R HN 0.427 nan 8.270 nan 0.000 0.472 230 L N 2.621 123.860 121.223 0.027 0.000 2.260 230 L HA 0.213 4.552 4.340 -0.001 0.000 0.289 230 L C -0.704 176.189 176.870 0.039 0.000 1.057 230 L CA -0.179 54.688 54.840 0.044 0.000 0.811 230 L CB 0.557 42.651 42.059 0.058 0.000 1.184 230 L HN 0.437 nan 8.230 nan 0.000 0.429 231 D N 3.181 123.608 120.400 0.045 0.000 2.478 231 D HA -0.023 4.616 4.640 -0.001 0.000 0.234 231 D C 1.233 177.565 176.300 0.052 0.000 1.154 231 D CA 0.354 54.389 54.000 0.058 0.000 0.874 231 D CB 1.004 41.840 40.800 0.060 0.000 1.198 231 D HN 0.660 nan 8.370 nan 0.000 0.455 232 T N 1.645 116.246 114.554 0.079 0.000 2.759 232 T HA -0.136 4.213 4.350 -0.001 0.000 0.269 232 T C 2.088 176.821 174.700 0.055 0.000 1.042 232 T CA 0.728 62.870 62.100 0.071 0.000 1.140 232 T CB -0.099 68.835 68.868 0.109 0.000 0.864 232 T HN 0.305 nan 8.240 nan 0.000 0.455 233 L N 0.718 121.988 121.223 0.077 0.000 2.083 233 L HA -0.125 4.214 4.340 -0.001 0.000 0.209 233 L C 2.985 179.855 176.870 0.001 0.000 1.083 233 L CA 1.015 55.885 54.840 0.050 0.000 0.752 233 L CB -0.433 41.670 42.059 0.074 0.000 0.899 233 L HN 0.200 nan 8.230 nan 0.000 0.433 234 Q N -0.480 119.317 119.800 -0.004 0.000 2.167 234 Q HA -0.110 4.230 4.340 -0.001 0.000 0.202 234 Q C 2.396 178.328 176.000 -0.112 0.000 0.970 234 Q CA 1.523 57.295 55.803 -0.053 0.000 0.855 234 Q CB -0.362 28.364 28.738 -0.020 0.000 0.911 234 Q HN 0.522 nan 8.270 nan 0.000 0.438 235 A N 1.188 123.961 122.820 -0.080 0.000 1.902 235 A HA -0.054 4.265 4.320 -0.001 0.000 0.217 235 A C 2.345 179.862 177.584 -0.111 0.000 1.181 235 A CA 1.795 53.766 52.037 -0.111 0.000 0.623 235 A CB -0.639 18.326 19.000 -0.059 0.000 0.818 235 A HN 0.349 nan 8.150 nan 0.000 0.443 236 A N -0.114 122.665 122.820 -0.068 0.000 1.933 236 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 236 A C 2.095 179.614 177.584 -0.108 0.000 1.175 236 A CA 1.555 53.553 52.037 -0.064 0.000 0.628 236 A CB -0.586 18.397 19.000 -0.029 0.000 0.814 236 A HN 0.505 nan 8.150 nan 0.000 0.444 237 I N -0.669 119.812 120.570 -0.149 0.000 2.315 237 I HA -0.211 3.958 4.170 -0.001 0.000 0.248 237 I C 2.227 178.167 176.117 -0.295 0.000 1.117 237 I CA 0.901 62.056 61.300 -0.242 0.000 1.404 237 I CB -0.221 37.587 38.000 -0.320 0.000 1.071 237 I HN 0.261 nan 8.210 nan 0.000 0.419 238 L N 0.013 121.057 121.223 -0.297 0.000 2.201 238 L HA -0.180 4.159 4.340 -0.001 0.000 0.212 238 L C 2.416 179.125 176.870 -0.268 0.000 1.105 238 L CA 0.960 55.587 54.840 -0.355 0.000 0.775 238 L CB -0.321 41.445 42.059 -0.489 0.000 0.913 238 L HN 0.255 nan 8.230 nan 0.000 0.440 239 L N 0.061 121.171 121.223 -0.189 0.000 1.994 239 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 239 L C -0.178 176.635 176.870 -0.095 0.000 1.071 239 L CA 1.427 56.192 54.840 -0.126 0.000 0.745 239 L CB -1.698 40.312 42.059 -0.081 0.000 0.892 239 L HN 0.239 nan 8.230 nan 0.000 0.431 240 P HA -0.135 nan 4.420 nan 0.000 0.221 240 P C 1.172 178.443 177.300 -0.047 0.000 1.150 240 P CA 1.294 64.362 63.100 -0.053 0.000 0.800 240 P CB 0.058 31.728 31.700 -0.050 0.000 0.787 241 K N -0.417 119.921 120.400 -0.103 0.000 2.057 241 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 241 K C 2.103 178.674 176.600 -0.049 0.000 1.050 241 K CA 0.840 57.075 56.287 -0.086 0.000 0.935 241 K CB -0.789 31.597 32.500 -0.190 0.000 0.715 241 K HN 0.025 nan 8.250 nan 0.000 0.439 242 L N 1.894 123.045 121.223 -0.119 0.000 2.083 242 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 242 L C 2.135 179.042 176.870 0.062 0.000 1.083 242 L CA 1.771 56.565 54.840 -0.076 0.000 0.752 242 L CB -0.345 41.627 42.059 -0.146 0.000 0.899 242 L HN 0.203 nan 8.230 nan 0.000 0.433 243 E N -0.076 120.149 120.200 0.042 0.000 2.153 243 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 243 E C 1.904 178.567 176.600 0.105 0.000 0.988 243 E CA 1.560 58.002 56.400 0.070 0.000 0.811 243 E CB -0.215 29.509 29.700 0.040 0.000 0.746 243 E HN 0.774 nan 8.360 nan 0.000 0.466 244 I N -2.439 118.204 120.570 0.122 0.000 3.928 244 I HA 0.162 4.331 4.170 -0.001 0.000 0.335 244 I C 1.663 177.906 176.117 0.211 0.000 1.325 244 I CA -0.336 61.053 61.300 0.148 0.000 1.107 244 I CB -0.200 37.889 38.000 0.147 0.000 1.014 244 I HN -0.016 nan 8.210 nan 0.000 0.400 245 F N 2.591 122.568 119.950 0.046 0.000 2.146 245 F HA -0.126 4.401 4.527 -0.001 0.000 0.298 245 F C 2.354 178.213 175.800 0.098 0.000 1.096 245 F CA 1.638 59.670 58.000 0.053 0.000 1.275 245 F CB 0.213 39.201 39.000 -0.020 0.000 1.008 245 F HN 0.071 nan 8.300 nan 0.000 0.480 246 E N 0.089 120.304 120.200 0.026 0.000 2.110 246 E HA -0.291 4.058 4.350 -0.001 0.000 0.193 246 E C 2.058 178.615 176.600 -0.072 0.000 0.988 246 E CA 1.375 57.739 56.400 -0.059 0.000 0.804 246 E CB -0.326 29.418 29.700 0.074 0.000 0.745 246 E HN 0.574 nan 8.360 nan 0.000 0.458 247 E N 1.172 121.369 120.200 -0.005 0.000 2.085 247 E HA -0.247 4.102 4.350 -0.001 0.000 0.194 247 E C 1.746 178.320 176.600 -0.043 0.000 0.994 247 E CA 1.123 57.520 56.400 -0.005 0.000 0.801 247 E CB 0.096 29.821 29.700 0.042 0.000 0.743 247 E HN 0.283 nan 8.360 nan 0.000 0.453 248 E N 0.119 120.297 120.200 -0.035 0.000 2.150 248 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 248 E C 2.185 178.714 176.600 -0.119 0.000 0.985 248 E CA 0.856 57.216 56.400 -0.068 0.000 0.814 248 E CB -0.022 29.729 29.700 0.084 0.000 0.752 248 E HN 0.404 nan 8.360 nan 0.000 0.466 249 I N 1.076 121.515 120.570 -0.218 0.000 2.252 249 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 249 I C 2.550 178.611 176.117 -0.093 0.000 1.102 249 I CA 0.893 62.077 61.300 -0.194 0.000 1.385 249 I CB -0.285 37.527 38.000 -0.313 0.000 1.064 249 I HN 0.071 nan 8.210 nan 0.000 0.414 250 A N 1.074 123.838 122.820 -0.092 0.000 1.877 250 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 250 A C 2.301 179.843 177.584 -0.071 0.000 1.186 250 A CA 1.326 53.325 52.037 -0.062 0.000 0.620 250 A CB -0.866 18.104 19.000 -0.051 0.000 0.822 250 A HN 0.361 nan 8.150 nan 0.000 0.443 251 L N -1.042 120.122 121.223 -0.099 0.000 2.042 251 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 251 L C 2.865 179.652 176.870 -0.139 0.000 1.076 251 L CA 1.715 56.472 54.840 -0.138 0.000 0.749 251 L CB -0.495 41.428 42.059 -0.227 0.000 0.893 251 L HN 0.359 nan 8.230 nan 0.000 0.432 252 R N -0.634 119.804 120.500 -0.103 0.000 2.096 252 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 252 R C 2.409 178.661 176.300 -0.079 0.000 1.127 252 R CA 1.058 57.119 56.100 -0.065 0.000 0.968 252 R CB -0.238 30.095 30.300 0.054 0.000 0.861 252 R HN 0.372 nan 8.270 nan 0.000 0.440 253 Q N 0.877 120.663 119.800 -0.023 0.000 2.096 253 Q HA -0.160 4.179 4.340 -0.001 0.000 0.204 253 Q C 1.820 177.771 176.000 -0.081 0.000 0.982 253 Q CA 1.573 57.369 55.803 -0.011 0.000 0.850 253 Q CB -0.131 28.618 28.738 0.018 0.000 0.901 253 Q HN 0.361 nan 8.270 nan 0.000 0.422 254 K N -0.091 120.253 120.400 -0.094 0.000 2.062 254 K HA -0.037 4.282 4.320 -0.001 0.000 0.205 254 K C 2.229 178.734 176.600 -0.157 0.000 1.051 254 K CA 0.933 57.157 56.287 -0.106 0.000 0.941 254 K CB -0.024 32.420 32.500 -0.094 0.000 0.719 254 K HN -0.030 nan 8.250 nan 0.000 0.440 255 V N 1.615 121.407 119.914 -0.203 0.000 2.255 255 V HA -0.297 3.822 4.120 -0.001 0.000 0.247 255 V C 2.386 178.308 176.094 -0.288 0.000 1.051 255 V CA 2.178 64.308 62.300 -0.282 0.000 1.018 255 V CB -0.762 30.883 31.823 -0.296 0.000 0.641 255 V HN 0.368 nan 8.190 nan 0.000 0.445 256 A N -0.032 122.600 122.820 -0.313 0.000 1.908 256 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 256 A C 2.427 179.959 177.584 -0.086 0.000 1.181 256 A CA 2.245 54.087 52.037 -0.326 0.000 0.627 256 A CB -0.868 17.523 19.000 -1.014 0.000 0.818 256 A HN 0.606 nan 8.150 nan 0.000 0.445 257 A N -0.552 122.216 122.820 -0.087 0.000 1.933 257 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 257 A C 1.973 179.540 177.584 -0.030 0.000 1.175 257 A CA 2.156 54.181 52.037 -0.020 0.000 0.628 257 A CB -0.433 18.551 19.000 -0.026 0.000 0.814 257 A HN 0.573 nan 8.150 nan 0.000 0.444 258 E N -1.310 118.831 120.200 -0.099 0.000 2.072 258 E HA -0.139 4.210 4.350 -0.001 0.000 0.190 258 E C 1.691 178.226 176.600 -0.108 0.000 0.982 258 E CA 1.117 57.442 56.400 -0.126 0.000 0.803 258 E CB -0.421 29.159 29.700 -0.200 0.000 0.755 258 E HN 0.606 nan 8.360 nan 0.000 0.453 259 Y N 1.399 121.561 120.300 -0.230 0.000 2.081 259 Y HA -0.252 4.297 4.550 -0.002 0.000 0.280 259 Y C 2.092 177.950 175.900 -0.070 0.000 1.163 259 Y CA 1.873 59.805 58.100 -0.280 0.000 1.135 259 Y CB -0.666 37.335 38.460 -0.765 0.000 0.970 259 Y HN 0.155 nan 8.280 nan 0.000 0.498 260 D N -0.487 120.037 120.400 0.207 0.000 2.092 260 D HA -0.197 4.442 4.640 -0.001 0.000 0.193 260 D C 2.427 178.801 176.300 0.124 0.000 0.994 260 D CA 0.908 55.033 54.000 0.209 0.000 0.828 260 D CB -0.657 40.248 40.800 0.176 0.000 0.963 260 D HN 0.116 nan 8.370 nan 0.000 0.450 261 L N 1.024 122.292 121.223 0.075 0.000 1.976 261 L HA -0.255 4.085 4.340 -0.001 0.000 0.223 261 L C 2.202 179.099 176.870 0.045 0.000 1.081 261 L CA 1.939 56.804 54.840 0.042 0.000 0.784 261 L CB -1.137 40.926 42.059 0.008 0.000 0.896 261 L HN 0.023 nan 8.230 nan 0.000 0.438 262 S N -0.393 115.332 115.700 0.041 0.000 2.368 262 S HA -0.107 4.362 4.470 -0.001 0.000 0.224 262 S C 1.982 176.621 174.600 0.064 0.000 1.029 262 S CA 1.071 59.294 58.200 0.038 0.000 0.988 262 S CB -0.176 63.035 63.200 0.019 0.000 0.838 262 S HN 0.400 nan 8.310 nan 0.000 0.462 263 L N 0.935 122.217 121.223 0.099 0.000 2.179 263 L HA -0.007 4.332 4.340 -0.001 0.000 0.208 263 L C 2.353 179.275 176.870 0.085 0.000 1.096 263 L CA 0.966 55.868 54.840 0.104 0.000 0.779 263 L CB -0.344 41.803 42.059 0.146 0.000 0.922 263 L HN 0.205 nan 8.230 nan 0.000 0.443 264 K N -0.005 120.446 120.400 0.086 0.000 2.032 264 K HA -0.219 4.100 4.320 -0.001 0.000 0.209 264 K C 2.087 178.718 176.600 0.051 0.000 1.048 264 K CA 1.411 57.739 56.287 0.069 0.000 0.927 264 K CB -0.187 32.355 32.500 0.070 0.000 0.712 264 K HN 0.327 nan 8.250 nan 0.000 0.441 265 Q N 0.228 120.055 119.800 0.045 0.000 2.308 265 Q HA -0.136 4.203 4.340 -0.001 0.000 0.209 265 Q C 1.513 177.532 176.000 0.031 0.000 0.985 265 Q CA 1.506 57.329 55.803 0.033 0.000 0.881 265 Q CB 0.012 28.766 28.738 0.026 0.000 0.917 265 Q HN 0.323 nan 8.270 nan 0.000 0.443 266 V N -4.939 114.997 119.914 0.038 0.000 3.070 266 V HA 0.539 4.658 4.120 -0.001 0.000 0.345 266 V C 0.730 176.846 176.094 0.037 0.000 1.403 266 V CA 0.238 62.558 62.300 0.034 0.000 1.155 266 V CB 0.140 31.983 31.823 0.034 0.000 1.140 266 V HN 0.280 nan 8.190 nan 0.000 0.505 267 G N 1.373 110.197 108.800 0.040 0.000 2.160 267 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.251 267 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.251 267 G C -0.052 174.874 174.900 0.043 0.000 1.008 267 G CA 0.613 45.736 45.100 0.038 0.000 0.724 267 G HN 0.684 nan 8.290 nan 0.000 0.514 268 I N 1.297 121.900 120.570 0.054 0.000 2.365 268 I HA 0.469 4.638 4.170 -0.001 0.000 0.291 268 I C 1.369 177.530 176.117 0.073 0.000 1.004 268 I CA -0.320 61.017 61.300 0.060 0.000 1.311 268 I CB 1.403 39.443 38.000 0.067 0.000 1.401 268 I HN 0.127 nan 8.210 nan 0.000 0.491 269 G N 4.038 112.877 108.800 0.065 0.000 2.365 269 G HA2 0.327 4.287 3.960 -0.001 0.000 0.249 269 G HA3 0.327 4.287 3.960 -0.001 0.000 0.249 269 G C 0.195 175.147 174.900 0.087 0.000 1.288 269 G CA -0.260 44.883 45.100 0.071 0.000 0.887 269 G HN 0.672 nan 8.290 nan 0.000 0.524 270 T N 0.936 115.551 114.554 0.102 0.000 2.928 270 T HA 0.620 4.969 4.350 -0.001 0.000 0.284 270 T C -2.407 172.322 174.700 0.047 0.000 1.008 270 T CA -1.783 60.372 62.100 0.092 0.000 1.057 270 T CB 1.937 70.906 68.868 0.168 0.000 1.018 270 T HN 0.319 nan 8.240 nan 0.000 0.493 271 P HA 0.162 nan 4.420 nan 0.000 0.267 271 P C -0.803 176.561 177.300 0.107 0.000 1.209 271 P CA -0.403 62.696 63.100 -0.001 0.000 0.763 271 P CB -0.077 31.503 31.700 -0.201 0.000 0.816 272 F N 5.175 125.145 119.950 0.034 0.000 2.472 272 F HA 0.208 4.734 4.527 -0.002 0.000 0.364 272 F C -0.032 175.786 175.800 0.029 0.000 1.090 272 F CA -0.403 57.610 58.000 0.023 0.000 1.188 272 F CB 0.296 39.286 39.000 -0.016 0.000 1.105 272 F HN 0.132 nan 8.300 nan 0.000 0.536 273 I N 5.448 125.580 120.570 -0.730 0.000 2.321 273 I HA 0.167 4.336 4.170 -0.001 0.000 0.291 273 I C 0.134 175.668 176.117 -0.973 0.000 0.998 273 I CA -0.757 60.182 61.300 -0.602 0.000 1.227 273 I CB 0.752 38.579 38.000 -0.289 0.000 1.368 273 I HN 0.574 nan 8.210 nan 0.000 0.466 274 E N 5.298 125.145 120.200 -0.587 0.000 2.437 274 E HA 0.095 4.444 4.350 -0.001 0.000 0.263 274 E C -0.200 176.284 176.600 -0.195 0.000 1.030 274 E CA -0.193 56.028 56.400 -0.297 0.000 0.934 274 E CB 0.789 30.500 29.700 0.019 0.000 0.943 274 E HN 0.401 nan 8.360 nan 0.000 0.444 275 V N 2.514 122.396 119.914 -0.054 0.000 2.814 275 V HA 0.011 4.130 4.120 -0.001 0.000 0.307 275 V C 0.351 176.410 176.094 -0.058 0.000 1.089 275 V CA 0.119 62.398 62.300 -0.035 0.000 1.212 275 V CB 0.224 32.060 31.823 0.023 0.000 0.912 275 V HN 0.924 nan 8.190 nan 0.000 0.497 276 N N 0.452 119.103 118.700 -0.081 0.000 2.936 276 N HA -0.177 4.562 4.740 -0.001 0.000 0.236 276 N C -0.102 175.338 175.510 -0.116 0.000 0.930 276 N CA 1.457 54.432 53.050 -0.125 0.000 0.966 276 N CB -1.427 36.938 38.487 -0.204 0.000 1.090 276 N HN 0.907 nan 8.380 nan 0.000 0.592 277 N N 0.759 119.420 118.700 -0.065 0.000 2.487 277 N HA 0.539 5.278 4.740 -0.001 0.000 0.292 277 N C -0.058 175.428 175.510 -0.039 0.000 1.108 277 N CA -0.198 52.840 53.050 -0.019 0.000 0.956 277 N CB 0.976 39.460 38.487 -0.005 0.000 1.176 277 N HN 0.145 nan 8.380 nan 0.000 0.484 278 I N 0.540 121.099 120.570 -0.020 0.000 2.362 278 I HA 0.196 4.365 4.170 -0.001 0.000 0.289 278 I C 0.359 176.460 176.117 -0.027 0.000 0.994 278 I CA -0.554 60.735 61.300 -0.018 0.000 1.158 278 I CB 1.547 39.538 38.000 -0.015 0.000 1.315 278 I HN 0.281 nan 8.210 nan 0.000 0.451 279 S N 4.364 120.014 115.700 -0.082 0.000 2.585 279 S HA 0.314 4.783 4.470 -0.001 0.000 0.277 279 S C 0.845 175.412 174.600 -0.056 0.000 1.241 279 S CA -0.751 57.337 58.200 -0.188 0.000 1.041 279 S CB 1.488 64.321 63.200 -0.611 0.000 0.987 279 S HN 0.491 nan 8.310 nan 0.000 0.512 280 V N 2.382 122.307 119.914 0.018 0.000 3.596 280 V HA 0.376 4.495 4.120 -0.001 0.000 0.289 280 V C -0.138 176.119 176.094 0.271 0.000 1.336 280 V CA -0.136 62.261 62.300 0.162 0.000 1.137 280 V CB -2.082 29.864 31.823 0.205 0.000 0.966 280 V HN 0.988 nan 8.190 nan 0.000 0.428 281 Y N 0.113 120.498 120.300 0.142 0.000 3.078 281 Y HA -0.306 4.243 4.550 -0.002 0.000 0.202 281 Y C 1.833 177.828 175.900 0.158 0.000 1.322 281 Y CA 0.294 58.484 58.100 0.150 0.000 1.118 281 Y CB -1.823 36.732 38.460 0.159 0.000 1.343 281 Y HN 0.425 nan 8.280 nan 0.000 0.499 282 A N -0.654 122.317 122.820 0.252 0.000 1.948 282 A HA -0.175 4.145 4.320 -0.001 0.000 0.220 282 A C 1.287 178.993 177.584 0.204 0.000 1.177 282 A CA 1.849 54.024 52.037 0.230 0.000 0.636 282 A CB -0.022 19.101 19.000 0.205 0.000 0.815 282 A HN 0.480 nan 8.150 nan 0.000 0.449 283 Q N -3.006 116.907 119.800 0.189 0.000 2.451 283 Q HA 0.468 4.807 4.340 -0.001 0.000 0.281 283 Q C -1.836 174.235 176.000 0.119 0.000 1.099 283 Q CA -0.581 55.283 55.803 0.102 0.000 0.806 283 Q CB 1.706 30.394 28.738 -0.084 0.000 1.419 283 Q HN 0.379 nan 8.270 nan 0.000 0.427 284 Y N 0.731 121.013 120.300 -0.030 0.000 2.464 284 Y HA 0.354 4.903 4.550 -0.002 0.000 0.326 284 Y C -0.912 174.877 175.900 -0.185 0.000 0.969 284 Y CA -0.146 57.923 58.100 -0.053 0.000 1.270 284 Y CB 1.156 39.509 38.460 -0.179 0.000 1.103 284 Y HN 0.362 nan 8.280 nan 0.000 0.491 285 T N 6.639 120.936 114.554 -0.429 0.000 2.772 285 T HA 0.519 4.868 4.350 -0.001 0.000 0.288 285 T C -0.376 174.189 174.700 -0.225 0.000 0.994 285 T CA -0.588 61.279 62.100 -0.387 0.000 0.951 285 T CB 0.510 68.882 68.868 -0.827 0.000 0.933 285 T HN 0.520 nan 8.240 nan 0.000 0.447 286 V N 1.987 121.843 119.914 -0.098 0.000 3.193 286 V HA 0.734 4.853 4.120 -0.001 0.000 0.320 286 V C -0.275 175.838 176.094 0.031 0.000 1.112 286 V CA -1.389 60.909 62.300 -0.004 0.000 1.026 286 V CB 1.453 33.294 31.823 0.031 0.000 1.128 286 V HN 0.720 nan 8.190 nan 0.000 0.452 287 R N 1.563 122.102 120.500 0.064 0.000 2.589 287 R HA 0.748 5.087 4.340 -0.001 0.000 0.293 287 R C -0.999 175.326 176.300 0.041 0.000 0.963 287 R CA -0.764 55.373 56.100 0.062 0.000 0.905 287 R CB 1.733 32.083 30.300 0.082 0.000 1.144 287 R HN 0.647 nan 8.270 nan 0.000 0.459 288 M N 1.794 121.412 119.600 0.031 0.000 2.393 288 M HA 0.301 4.780 4.480 -0.001 0.000 0.299 288 M C -1.074 175.238 176.300 0.021 0.000 1.103 288 M CA -0.934 54.380 55.300 0.025 0.000 0.910 288 M CB 2.165 34.777 32.600 0.020 0.000 1.659 288 M HN 0.473 nan 8.290 nan 0.000 0.445 289 D N 2.125 122.536 120.400 0.018 0.000 2.329 289 D HA 0.229 4.868 4.640 -0.001 0.000 0.246 289 D C 0.239 176.547 176.300 0.013 0.000 1.111 289 D CA 0.382 54.391 54.000 0.014 0.000 0.941 289 D CB 0.604 41.411 40.800 0.012 0.000 1.169 289 D HN 0.516 nan 8.370 nan 0.000 0.441 290 N N 0.787 119.493 118.700 0.011 0.000 2.725 290 N HA -0.242 4.497 4.740 -0.001 0.000 0.251 290 N C 1.016 176.532 175.510 0.009 0.000 1.031 290 N CA 0.415 53.471 53.050 0.009 0.000 0.720 290 N CB -0.780 37.712 38.487 0.009 0.000 0.930 290 N HN 0.528 nan 8.380 nan 0.000 0.543 291 R N 0.737 121.241 120.500 0.008 0.000 2.092 291 R HA -0.147 4.192 4.340 -0.001 0.000 0.231 291 R C 1.750 178.050 176.300 0.001 0.000 1.119 291 R CA 1.612 57.715 56.100 0.005 0.000 0.970 291 R CB 0.038 30.340 30.300 0.004 0.000 0.864 291 R HN 0.204 nan 8.270 nan 0.000 0.440 292 E N 0.133 120.333 120.200 0.000 0.000 2.085 292 E HA -0.168 4.182 4.350 -0.001 0.000 0.194 292 E C 1.828 178.428 176.600 0.000 0.000 0.994 292 E CA 1.793 58.191 56.400 -0.003 0.000 0.801 292 E CB -0.257 29.442 29.700 -0.002 0.000 0.743 292 E HN 0.251 nan 8.360 nan 0.000 0.453 293 S N -1.210 114.492 115.700 0.004 0.000 2.402 293 S HA -0.085 4.384 4.470 -0.001 0.000 0.229 293 S C 1.938 176.543 174.600 0.009 0.000 1.021 293 S CA 1.083 59.287 58.200 0.006 0.000 0.974 293 S CB -0.235 62.970 63.200 0.007 0.000 0.800 293 S HN 0.173 nan 8.310 nan 0.000 0.484 294 V N 2.000 121.920 119.914 0.010 0.000 2.295 294 V HA -0.198 3.921 4.120 -0.001 0.000 0.246 294 V C 2.684 178.788 176.094 0.015 0.000 1.049 294 V CA 2.027 64.336 62.300 0.015 0.000 1.024 294 V CB -0.861 30.971 31.823 0.017 0.000 0.648 294 V HN 0.551 nan 8.190 nan 0.000 0.447 295 Q N -0.231 119.573 119.800 0.008 0.000 2.096 295 Q HA -0.241 4.099 4.340 -0.001 0.000 0.204 295 Q C 2.467 178.473 176.000 0.010 0.000 0.982 295 Q CA 1.868 57.674 55.803 0.006 0.000 0.850 295 Q CB -0.451 28.279 28.738 -0.013 0.000 0.901 295 Q HN 0.692 nan 8.270 nan 0.000 0.422 296 A N 0.827 123.652 122.820 0.008 0.000 1.865 296 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 296 A C 2.339 179.933 177.584 0.015 0.000 1.191 296 A CA 1.995 54.038 52.037 0.010 0.000 0.623 296 A CB -0.770 18.235 19.000 0.007 0.000 0.826 296 A HN 0.302 nan 8.150 nan 0.000 0.444 297 S N -0.328 115.382 115.700 0.017 0.000 2.370 297 S HA -0.161 4.309 4.470 -0.001 0.000 0.226 297 S C 1.783 176.398 174.600 0.026 0.000 1.033 297 S CA 1.686 59.898 58.200 0.020 0.000 1.011 297 S CB -0.450 62.763 63.200 0.020 0.000 0.852 297 S HN 0.360 nan 8.310 nan 0.000 0.457 298 L N 1.651 122.892 121.223 0.031 0.000 2.083 298 L HA -0.027 4.312 4.340 -0.001 0.000 0.209 298 L C 2.318 179.215 176.870 0.044 0.000 1.083 298 L CA 1.579 56.444 54.840 0.042 0.000 0.752 298 L CB -0.618 41.473 42.059 0.053 0.000 0.899 298 L HN 0.223 nan 8.230 nan 0.000 0.433 299 K N -0.264 120.159 120.400 0.039 0.000 2.032 299 K HA -0.221 4.098 4.320 -0.001 0.000 0.209 299 K C 2.041 178.660 176.600 0.032 0.000 1.048 299 K CA 1.578 57.887 56.287 0.037 0.000 0.927 299 K CB -0.197 32.319 32.500 0.027 0.000 0.712 299 K HN 0.290 nan 8.250 nan 0.000 0.441 300 A N 0.448 123.284 122.820 0.026 0.000 2.070 300 A HA -0.048 4.271 4.320 -0.001 0.000 0.220 300 A C 2.024 179.622 177.584 0.023 0.000 1.159 300 A CA 1.693 53.743 52.037 0.022 0.000 0.656 300 A CB -0.475 18.535 19.000 0.018 0.000 0.800 300 A HN 0.477 nan 8.150 nan 0.000 0.453 301 A N -1.877 120.959 122.820 0.028 0.000 2.275 301 A HA 0.444 4.763 4.320 -0.001 0.000 0.212 301 A C 1.559 179.162 177.584 0.031 0.000 1.201 301 A CA 1.022 53.076 52.037 0.027 0.000 0.843 301 A CB -0.714 18.303 19.000 0.029 0.000 0.873 301 A HN 1.838 nan 8.150 nan 0.000 0.492 302 G N -1.348 107.474 108.800 0.036 0.000 2.140 302 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.211 302 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.211 302 G C -0.182 174.753 174.900 0.059 0.000 1.013 302 G CA 0.019 45.145 45.100 0.043 0.000 0.705 302 G HN 0.968 nan 8.290 nan 0.000 0.508 303 V N 1.551 121.506 119.914 0.068 0.000 2.409 303 V HA 0.544 4.663 4.120 -0.001 0.000 0.290 303 V C -1.792 174.370 176.094 0.114 0.000 1.017 303 V CA -1.606 60.752 62.300 0.097 0.000 0.841 303 V CB 2.176 34.055 31.823 0.093 0.000 1.003 303 V HN 0.226 nan 8.190 nan 0.000 0.426 304 P HA 0.485 nan 4.420 nan 0.000 0.277 304 P C -0.380 177.083 177.300 0.272 0.000 1.240 304 P CA 0.080 63.283 63.100 0.171 0.000 0.798 304 P CB 1.540 33.373 31.700 0.222 0.000 0.979 305 T N -1.928 112.686 114.554 0.100 0.000 2.812 305 T HA 0.844 5.193 4.350 -0.001 0.000 0.294 305 T C -1.069 173.426 174.700 -0.341 0.000 1.159 305 T CA -0.905 61.246 62.100 0.084 0.000 1.008 305 T CB 1.543 70.446 68.868 0.059 0.000 1.289 305 T HN 0.569 nan 8.240 nan 0.000 0.514 306 A N 0.213 122.768 122.820 -0.441 0.000 2.587 306 A HA 0.762 5.082 4.320 -0.001 0.000 0.293 306 A C -1.380 175.880 177.584 -0.539 0.000 1.087 306 A CA -0.830 50.809 52.037 -0.663 0.000 0.692 306 A CB 1.858 20.188 19.000 -1.117 0.000 1.291 306 A HN 0.999 nan 8.150 nan 0.000 0.407 307 V N 3.390 122.954 119.914 -0.583 0.000 2.326 307 V HA 0.409 4.528 4.120 -0.001 0.000 0.281 307 V C -0.975 174.775 176.094 -0.573 0.000 1.015 307 V CA -0.448 61.599 62.300 -0.422 0.000 0.823 307 V CB 0.887 32.598 31.823 -0.187 0.000 1.009 307 V HN 0.815 nan 8.190 nan 0.000 0.436 308 H N 5.628 124.502 119.070 -0.326 0.000 2.786 308 H HA 0.531 5.086 4.556 -0.002 0.000 0.284 308 H C -1.370 173.510 175.328 -0.748 0.000 1.104 308 H CA -0.273 55.220 56.048 -0.925 0.000 1.339 308 H CB 0.804 29.995 29.762 -0.953 0.000 1.427 308 H HN 0.590 nan 8.280 nan 0.000 0.497 309 Y N 1.542 121.907 120.300 0.109 0.000 2.534 309 Y HA 0.219 4.768 4.550 -0.001 0.000 0.345 309 Y C -1.820 174.148 175.900 0.113 0.000 1.031 309 Y CA -2.260 55.868 58.100 0.048 0.000 1.022 309 Y CB 2.010 40.425 38.460 -0.074 0.000 1.292 309 Y HN 0.231 nan 8.280 nan 0.000 0.459 310 P HA 0.079 nan 4.420 nan 0.000 0.227 310 P C -0.201 177.180 177.300 0.136 0.000 1.161 310 P CA 1.297 64.477 63.100 0.133 0.000 0.788 310 P CB 1.328 33.068 31.700 0.068 0.000 0.822 311 I N 1.727 122.376 120.570 0.131 0.000 2.478 311 I HA 0.331 4.500 4.170 -0.001 0.000 0.287 311 I C -2.539 173.611 176.117 0.055 0.000 1.042 311 I CA -2.833 58.513 61.300 0.076 0.000 1.067 311 I CB 2.763 40.780 38.000 0.028 0.000 1.233 311 I HN -0.236 nan 8.210 nan 0.000 0.431 312 P HA 0.263 nan 4.420 nan 0.000 0.276 312 P C 0.704 177.907 177.300 -0.161 0.000 1.261 312 P CA -0.479 62.620 63.100 -0.001 0.000 0.800 312 P CB 1.406 33.157 31.700 0.084 0.000 1.066 313 L N 0.357 121.400 121.223 -0.300 0.000 2.201 313 L HA -0.147 4.192 4.340 -0.001 0.000 0.212 313 L C 2.104 178.691 176.870 -0.472 0.000 1.105 313 L CA 1.340 55.956 54.840 -0.374 0.000 0.775 313 L CB -0.968 40.865 42.059 -0.377 0.000 0.913 313 L HN 0.500 nan 8.230 nan 0.000 0.440 314 N N 0.459 118.777 118.700 -0.637 0.000 2.512 314 N HA -0.171 4.568 4.740 -0.001 0.000 0.183 314 N C 1.203 176.623 175.510 -0.150 0.000 1.073 314 N CA 0.823 53.601 53.050 -0.453 0.000 0.911 314 N CB -0.048 38.216 38.487 -0.371 0.000 0.964 314 N HN 0.397 nan 8.380 nan 0.000 0.447 315 K N -0.253 120.068 120.400 -0.132 0.000 2.374 315 K HA 0.170 4.489 4.320 -0.001 0.000 0.202 315 K C -0.064 176.507 176.600 -0.049 0.000 1.040 315 K CA -0.225 56.026 56.287 -0.060 0.000 1.085 315 K CB 0.623 33.101 32.500 -0.037 0.000 0.873 315 K HN 0.100 nan 8.250 nan 0.000 0.539 316 Q N 0.975 120.733 119.800 -0.069 0.000 2.295 316 Q HA 0.093 4.432 4.340 -0.001 0.000 0.259 316 Q C -2.059 173.923 176.000 -0.031 0.000 0.976 316 Q CA -1.675 54.095 55.803 -0.056 0.000 0.923 316 Q CB 1.123 29.809 28.738 -0.086 0.000 1.185 316 Q HN -0.060 nan 8.270 nan 0.000 0.410 317 P HA -0.214 nan 4.420 nan 0.000 0.216 317 P C 0.931 178.225 177.300 -0.010 0.000 1.150 317 P CA 1.858 64.951 63.100 -0.012 0.000 0.843 317 P CB 0.257 31.949 31.700 -0.012 0.000 0.787 318 A N -0.654 122.154 122.820 -0.020 0.000 1.940 318 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 318 A C 1.702 179.283 177.584 -0.005 0.000 1.176 318 A CA 2.440 54.465 52.037 -0.019 0.000 0.631 318 A CB -1.206 17.772 19.000 -0.037 0.000 0.814 318 A HN 0.252 nan 8.150 nan 0.000 0.446 319 V N -5.205 114.717 119.914 0.013 0.000 3.157 319 V HA 0.702 4.821 4.120 -0.001 0.000 0.361 319 V C 0.446 176.619 176.094 0.132 0.000 1.421 319 V CA -0.430 61.907 62.300 0.062 0.000 1.213 319 V CB -0.939 30.934 31.823 0.082 0.000 1.164 319 V HN 0.681 nan 8.190 nan 0.000 0.559 320 A N 0.720 123.584 122.820 0.072 0.000 2.483 320 A HA 0.521 4.840 4.320 -0.001 0.000 0.238 320 A C -0.039 177.622 177.584 0.129 0.000 1.070 320 A CA 0.723 52.804 52.037 0.074 0.000 0.770 320 A CB 0.365 19.380 19.000 0.025 0.000 1.008 320 A HN 0.595 nan 8.150 nan 0.000 0.497 321 D N 0.925 121.417 120.400 0.153 0.000 2.358 321 D HA 0.209 4.848 4.640 -0.001 0.000 0.253 321 D C 0.572 176.923 176.300 0.083 0.000 1.288 321 D CA -0.304 53.782 54.000 0.144 0.000 0.950 321 D CB 0.634 41.583 40.800 0.249 0.000 1.197 321 D HN 0.600 nan 8.370 nan 0.000 0.550 322 E N 1.424 121.652 120.200 0.047 0.000 2.268 322 E HA -0.088 4.261 4.350 -0.001 0.000 0.195 322 E C 0.931 177.548 176.600 0.029 0.000 0.995 322 E CA 0.727 57.144 56.400 0.028 0.000 0.836 322 E CB 0.513 30.224 29.700 0.018 0.000 0.763 322 E HN 0.414 nan 8.360 nan 0.000 0.491 323 K N 0.221 120.643 120.400 0.036 0.000 2.400 323 K HA 0.147 4.466 4.320 -0.001 0.000 0.194 323 K C 0.621 177.243 176.600 0.037 0.000 1.033 323 K CA -0.108 56.196 56.287 0.029 0.000 1.021 323 K CB 0.569 33.082 32.500 0.022 0.000 0.808 323 K HN -0.059 nan 8.250 nan 0.000 0.505 324 A N 2.402 125.260 122.820 0.062 0.000 2.462 324 A HA 0.070 4.389 4.320 -0.001 0.000 0.243 324 A C -0.175 177.434 177.584 0.042 0.000 1.076 324 A CA 0.126 52.206 52.037 0.072 0.000 0.773 324 A CB 0.260 19.345 19.000 0.142 0.000 1.010 324 A HN 0.022 nan 8.150 nan 0.000 0.493 325 K N 3.073 123.493 120.400 0.034 0.000 2.404 325 K HA 0.432 4.751 4.320 -0.001 0.000 0.257 325 K C -1.267 175.343 176.600 0.017 0.000 1.026 325 K CA 0.068 56.366 56.287 0.019 0.000 0.951 325 K CB 1.004 33.511 32.500 0.012 0.000 1.203 325 K HN 0.604 nan 8.250 nan 0.000 0.446 326 L N 4.409 125.639 121.223 0.010 0.000 2.678 326 L HA 0.207 4.546 4.340 -0.001 0.000 0.250 326 L C -1.526 175.341 176.870 -0.005 0.000 1.455 326 L CA -1.312 53.533 54.840 0.008 0.000 0.823 326 L CB 1.225 43.288 42.059 0.008 0.000 1.107 326 L HN 0.206 nan 8.230 nan 0.000 0.514 327 P HA -0.112 nan 4.420 nan 0.000 0.218 327 P C 1.562 178.842 177.300 -0.033 0.000 1.149 327 P CA 0.974 64.063 63.100 -0.018 0.000 0.817 327 P CB 0.572 32.261 31.700 -0.018 0.000 0.785 328 V N 0.654 120.543 119.914 -0.041 0.000 2.323 328 V HA -0.091 4.028 4.120 -0.001 0.000 0.244 328 V C 2.913 178.944 176.094 -0.106 0.000 1.041 328 V CA 2.419 64.676 62.300 -0.072 0.000 1.025 328 V CB -1.925 29.853 31.823 -0.076 0.000 0.656 328 V HN 0.150 nan 8.190 nan 0.000 0.451 329 G N -0.323 108.433 108.800 -0.072 0.000 2.408 329 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.217 329 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.217 329 G C 1.195 176.077 174.900 -0.030 0.000 1.150 329 G CA 0.924 45.974 45.100 -0.083 0.000 0.776 329 G HN 0.491 nan 8.290 nan 0.000 0.542 330 D N 0.295 120.693 120.400 -0.004 0.000 2.117 330 D HA -0.078 4.561 4.640 -0.001 0.000 0.197 330 D C 2.225 178.525 176.300 0.001 0.000 0.987 330 D CA 1.012 55.021 54.000 0.015 0.000 0.829 330 D CB -0.162 40.641 40.800 0.004 0.000 0.961 330 D HN 0.391 nan 8.370 nan 0.000 0.460 331 K N 0.647 121.029 120.400 -0.031 0.000 2.057 331 K HA -0.068 4.251 4.320 -0.001 0.000 0.206 331 K C 2.039 178.613 176.600 -0.042 0.000 1.050 331 K CA 1.199 57.468 56.287 -0.030 0.000 0.935 331 K CB -0.060 32.418 32.500 -0.036 0.000 0.715 331 K HN 0.017 nan 8.250 nan 0.000 0.439 332 A N 1.271 124.016 122.820 -0.125 0.000 1.908 332 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 332 A C 2.353 179.894 177.584 -0.072 0.000 1.181 332 A CA 2.036 53.961 52.037 -0.187 0.000 0.627 332 A CB -0.928 17.722 19.000 -0.583 0.000 0.818 332 A HN 0.513 nan 8.150 nan 0.000 0.445 333 A N -0.377 122.467 122.820 0.040 0.000 1.978 333 A HA -0.128 4.191 4.320 -0.001 0.000 0.220 333 A C 2.348 180.019 177.584 0.144 0.000 1.170 333 A CA 2.470 54.671 52.037 0.273 0.000 0.636 333 A CB -1.339 17.843 19.000 0.303 0.000 0.810 333 A HN 0.889 nan 8.150 nan 0.000 0.448 334 T N -3.670 110.928 114.554 0.074 0.000 3.085 334 T HA 0.026 4.375 4.350 -0.001 0.000 0.263 334 T C 1.491 176.215 174.700 0.039 0.000 1.127 334 T CA 1.357 63.486 62.100 0.049 0.000 1.103 334 T CB -0.040 68.846 68.868 0.029 0.000 0.921 334 T HN 0.624 nan 8.240 nan 0.000 0.510 335 Q N 0.472 120.298 119.800 0.044 0.000 2.342 335 Q HA 0.281 4.620 4.340 -0.001 0.000 0.261 335 Q C 0.560 176.585 176.000 0.040 0.000 0.841 335 Q CA -0.077 55.749 55.803 0.038 0.000 0.969 335 Q CB 1.173 29.933 28.738 0.038 0.000 1.136 335 Q HN 0.603 nan 8.270 nan 0.000 0.528 336 V N 0.052 119.999 119.914 0.055 0.000 2.740 336 V HA 0.301 4.421 4.120 -0.001 0.000 0.303 336 V C -0.211 175.873 176.094 -0.018 0.000 1.054 336 V CA -0.078 62.236 62.300 0.024 0.000 1.106 336 V CB 0.666 32.516 31.823 0.046 0.000 0.957 336 V HN 0.200 nan 8.190 nan 0.000 0.486 337 M N 4.062 123.633 119.600 -0.048 0.000 2.324 337 M HA 0.523 5.002 4.480 -0.001 0.000 0.288 337 M C -0.850 175.419 176.300 -0.052 0.000 1.097 337 M CA -0.120 55.146 55.300 -0.055 0.000 0.928 337 M CB 2.257 34.846 32.600 -0.019 0.000 1.648 337 M HN 0.864 nan 8.290 nan 0.000 0.460 338 S N 4.609 120.298 115.700 -0.018 0.000 2.525 338 S HA 0.700 5.169 4.470 -0.001 0.000 0.290 338 S C -0.511 174.269 174.600 0.301 0.000 1.152 338 S CA -0.744 57.522 58.200 0.111 0.000 1.072 338 S CB 1.276 64.620 63.200 0.241 0.000 1.027 338 S HN 0.627 nan 8.310 nan 0.000 0.500 339 L N 2.491 123.831 121.223 0.196 0.000 2.365 339 L HA 0.521 4.860 4.340 -0.001 0.000 0.267 339 L C -2.386 174.442 176.870 -0.070 0.000 1.033 339 L CA -2.747 52.171 54.840 0.130 0.000 0.802 339 L CB 0.564 42.560 42.059 -0.105 0.000 1.267 339 L HN 0.322 nan 8.230 nan 0.000 0.457 340 P HA 0.171 nan 4.420 nan 0.000 0.268 340 P C -0.904 176.278 177.300 -0.197 0.000 1.205 340 P CA -0.023 62.882 63.100 -0.326 0.000 0.771 340 P CB 0.644 32.318 31.700 -0.044 0.000 0.858 341 M N 3.911 123.347 119.600 -0.274 0.000 2.265 341 M HA 0.387 4.866 4.480 -0.001 0.000 0.262 341 M C -1.774 174.511 176.300 -0.026 0.000 1.026 341 M CA -0.081 55.143 55.300 -0.127 0.000 0.987 341 M CB 0.617 33.217 32.600 0.000 0.000 1.937 341 M HN 0.637 nan 8.290 nan 0.000 0.481 342 H N 2.434 121.490 119.070 -0.023 0.000 2.950 342 H HA 0.589 5.145 4.556 -0.001 0.000 0.307 342 H C -3.053 172.227 175.328 -0.079 0.000 1.403 342 H CA -1.398 54.656 56.048 0.008 0.000 1.145 342 H CB -0.045 29.758 29.762 0.068 0.000 1.844 342 H HN 0.265 nan 8.280 nan 0.000 0.515 343 P HA -0.046 nan 4.420 nan 0.000 0.226 343 P C -0.162 176.802 177.300 -0.560 0.000 1.153 343 P CA 1.284 64.129 63.100 -0.426 0.000 0.777 343 P CB 0.039 31.326 31.700 -0.687 0.000 0.794 344 Y N -2.006 118.423 120.300 0.216 0.000 2.636 344 Y HA 0.299 4.848 4.550 -0.002 0.000 0.260 344 Y C 0.737 176.692 175.900 0.092 0.000 1.177 344 Y CA -1.112 57.094 58.100 0.176 0.000 1.209 344 Y CB -0.414 38.174 38.460 0.212 0.000 1.166 344 Y HN -0.145 nan 8.280 nan 0.000 0.531 345 L N 2.982 124.053 121.223 -0.253 0.000 2.455 345 L HA 0.172 4.511 4.340 -0.001 0.000 0.272 345 L C 0.032 176.787 176.870 -0.190 0.000 1.174 345 L CA -0.248 54.352 54.840 -0.400 0.000 0.869 345 L CB 0.085 41.718 42.059 -0.710 0.000 1.130 345 L HN 0.252 nan 8.230 nan 0.000 0.474 346 D N 1.524 121.867 120.400 -0.095 0.000 2.440 346 D HA 0.216 4.855 4.640 -0.001 0.000 0.258 346 D C 0.575 176.802 176.300 -0.121 0.000 1.092 346 D CA -0.524 53.432 54.000 -0.073 0.000 1.016 346 D CB 0.827 41.623 40.800 -0.007 0.000 1.141 346 D HN 0.463 nan 8.370 nan 0.000 0.552 347 T N -0.567 113.927 114.554 -0.099 0.000 3.023 347 T HA 0.089 4.438 4.350 -0.001 0.000 0.266 347 T C 1.739 176.386 174.700 -0.088 0.000 1.093 347 T CA 1.031 63.062 62.100 -0.115 0.000 1.129 347 T CB -0.316 68.498 68.868 -0.092 0.000 0.899 347 T HN 0.555 nan 8.240 nan 0.000 0.491 348 A N 1.034 123.819 122.820 -0.059 0.000 1.902 348 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 348 A C 2.550 180.108 177.584 -0.042 0.000 1.181 348 A CA 1.914 53.928 52.037 -0.039 0.000 0.623 348 A CB -0.741 18.248 19.000 -0.019 0.000 0.818 348 A HN 0.450 nan 8.150 nan 0.000 0.443 349 S N -0.510 115.159 115.700 -0.052 0.000 2.402 349 S HA -0.024 4.445 4.470 -0.001 0.000 0.229 349 S C 1.766 176.320 174.600 -0.078 0.000 1.021 349 S CA 1.244 59.417 58.200 -0.045 0.000 0.974 349 S CB -0.363 62.816 63.200 -0.034 0.000 0.800 349 S HN 0.522 nan 8.310 nan 0.000 0.484 350 I N 0.699 121.176 120.570 -0.155 0.000 2.333 350 I HA -0.113 4.056 4.170 -0.001 0.000 0.246 350 I C 2.302 178.357 176.117 -0.102 0.000 1.106 350 I CA 0.877 62.046 61.300 -0.218 0.000 1.411 350 I CB -0.072 37.700 38.000 -0.380 0.000 1.082 350 I HN 0.098 nan 8.210 nan 0.000 0.420 351 K N 0.900 121.251 120.400 -0.082 0.000 1.980 351 K HA -0.210 4.109 4.320 -0.001 0.000 0.223 351 K C 1.792 178.382 176.600 -0.015 0.000 1.052 351 K CA 1.825 58.087 56.287 -0.041 0.000 0.974 351 K CB -0.584 31.895 32.500 -0.036 0.000 0.734 351 K HN 0.002 nan 8.250 nan 0.000 0.447 352 I N 0.874 121.438 120.570 -0.011 0.000 2.381 352 I HA -0.259 3.910 4.170 -0.001 0.000 0.255 352 I C 1.863 177.994 176.117 0.023 0.000 1.140 352 I CA 1.291 62.596 61.300 0.008 0.000 1.404 352 I CB -0.562 37.446 38.000 0.012 0.000 1.075 352 I HN 0.233 nan 8.210 nan 0.000 0.433 353 I N -1.404 119.179 120.570 0.023 0.000 2.260 353 I HA -0.250 3.919 4.170 -0.001 0.000 0.237 353 I C 2.494 178.655 176.117 0.073 0.000 1.075 353 I CA 0.970 62.307 61.300 0.063 0.000 1.376 353 I CB -0.648 37.416 38.000 0.106 0.000 1.107 353 I HN 0.122 nan 8.210 nan 0.000 0.420 354 C N 0.917 120.253 119.300 0.060 0.000 2.457 354 C HA -0.017 4.442 4.460 -0.001 0.000 0.278 354 C C 3.190 178.206 174.990 0.044 0.000 1.309 354 C CA 0.783 59.843 59.018 0.071 0.000 1.735 354 C CB -1.110 26.665 27.740 0.059 0.000 1.992 354 C HN 0.595 nan 8.230 nan 0.000 0.493 355 A N 0.786 123.621 122.820 0.025 0.000 1.877 355 A HA 0.029 4.348 4.320 -0.001 0.000 0.216 355 A C 2.402 180.001 177.584 0.026 0.000 1.186 355 A CA 2.125 54.174 52.037 0.020 0.000 0.620 355 A CB -1.076 17.930 19.000 0.010 0.000 0.822 355 A HN 0.568 nan 8.150 nan 0.000 0.443 356 A N -0.152 122.686 122.820 0.029 0.000 1.927 356 A HA -0.179 4.140 4.320 -0.001 0.000 0.220 356 A C 2.024 179.629 177.584 0.036 0.000 1.185 356 A CA 1.730 53.786 52.037 0.033 0.000 0.639 356 A CB -0.781 18.242 19.000 0.038 0.000 0.820 356 A HN 0.510 nan 8.150 nan 0.000 0.451 357 L N -0.348 120.901 121.223 0.044 0.000 2.642 357 L HA -0.051 4.288 4.340 -0.001 0.000 0.236 357 L C 0.724 177.615 176.870 0.036 0.000 1.169 357 L CA 0.334 55.200 54.840 0.043 0.000 0.851 357 L CB -0.616 41.474 42.059 0.053 0.000 0.968 357 L HN 0.316 nan 8.230 nan 0.000 0.453 358 T N 0.000 114.573 114.554 0.031 0.000 3.816 358 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 358 T CA 0.000 62.116 62.100 0.026 0.000 1.349 358 T CB 0.000 68.883 68.868 0.025 0.000 0.612 358 T HN 0.000 nan 8.240 nan 0.000 0.658