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 2axu_1_J DATA FIRST_RESID 4 DATA SEQUENCE IGSVLKQIRQ ELNYHQIDLY SGIXSKSVYI KVEADSRPIS VEELSKFSER DATA SEQUENCE LGVNFFEILN RAGXNXXSVN ETGKEKLLIS KIFTNPDLFD KNFQRIEPKR DATA SEQUENCE LTSLQYFSIY LGYISIAHHY NIEVPTFNKT ITSDLKHLYD KRTTFFGIDY DATA SEQUENCE EIVSNLLNVL PYEEVSSIIK PXYPIVDSFG KDYDLTIQTV LKNALTISIX DATA SEQUENCE NRNLKEAQYY INQFEHLKTI KNISINGYYD LEINYLKQIY QFLTDKNIDS DATA SEQUENCE YLNAVNIINI FKIIGKEDIH RSLVEELTKI SAKEKFTPPK EVTMYYEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.085 176.117 -0.054 0.000 1.063 4 I CA 0.000 61.272 61.300 -0.046 0.000 1.566 4 I CB 0.000 37.979 38.000 -0.034 0.000 1.214 5 G N 1.131 109.896 108.800 -0.058 0.000 2.471 5 G HA2 -0.114 3.533 3.960 -0.522 0.000 0.219 5 G HA3 -0.114 3.533 3.960 -0.522 0.000 0.219 5 G C 1.123 175.970 174.900 -0.088 0.000 1.125 5 G CA 1.082 46.130 45.100 -0.088 0.000 0.775 5 G HN 1.102 nan 8.290 nan 0.000 0.548 6 S N 0.037 115.701 115.700 -0.060 0.000 2.474 6 S HA -0.023 4.133 4.470 -0.522 0.000 0.235 6 S C 2.074 176.650 174.600 -0.039 0.000 0.997 6 S CA 1.115 59.288 58.200 -0.045 0.000 0.949 6 S CB -0.023 63.158 63.200 -0.031 0.000 0.766 6 S HN 0.092 nan 8.310 nan 0.000 0.517 7 V N 1.333 121.221 119.914 -0.042 0.000 2.649 7 V HA 0.104 3.910 4.120 -0.522 0.000 0.248 7 V C 2.385 178.458 176.094 -0.035 0.000 1.054 7 V CA 0.946 63.225 62.300 -0.034 0.000 1.073 7 V CB -0.680 31.121 31.823 -0.036 0.000 0.699 7 V HN 0.431 nan 8.190 nan 0.000 0.463 8 L N 0.214 121.404 121.223 -0.054 0.000 2.127 8 L HA -0.236 3.791 4.340 -0.522 0.000 0.211 8 L C 2.563 179.404 176.870 -0.048 0.000 1.089 8 L CA 1.874 56.676 54.840 -0.063 0.000 0.757 8 L CB -0.430 41.551 42.059 -0.130 0.000 0.899 8 L HN 0.336 nan 8.230 nan 0.000 0.434 9 K N -0.375 119.998 120.400 -0.044 0.000 2.025 9 K HA -0.238 3.769 4.320 -0.522 0.000 0.207 9 K C 2.215 178.812 176.600 -0.004 0.000 1.049 9 K CA 1.293 57.571 56.287 -0.016 0.000 0.933 9 K CB -0.098 32.392 32.500 -0.017 0.000 0.714 9 K HN 0.224 nan 8.250 nan 0.000 0.438 10 Q N 0.848 120.644 119.800 -0.008 0.000 2.061 10 Q HA -0.187 3.840 4.340 -0.522 0.000 0.204 10 Q C 2.051 178.056 176.000 0.008 0.000 0.984 10 Q CA 1.848 57.650 55.803 -0.002 0.000 0.846 10 Q CB -0.110 28.626 28.738 -0.005 0.000 0.902 10 Q HN 0.458 nan 8.270 nan 0.000 0.421 11 I N 0.238 120.816 120.570 0.014 0.000 2.315 11 I HA -0.253 3.603 4.170 -0.522 0.000 0.248 11 I C 2.797 178.958 176.117 0.074 0.000 1.117 11 I CA 1.001 62.323 61.300 0.036 0.000 1.404 11 I CB -0.398 37.623 38.000 0.034 0.000 1.071 11 I HN 0.228 nan 8.210 nan 0.000 0.419 12 R N 1.024 121.561 120.500 0.062 0.000 2.081 12 R HA -0.213 3.814 4.340 -0.522 0.000 0.235 12 R C 2.255 178.615 176.300 0.099 0.000 1.131 12 R CA 1.690 57.856 56.100 0.110 0.000 0.960 12 R CB -0.059 30.261 30.300 0.033 0.000 0.856 12 R HN 0.452 nan 8.270 nan 0.000 0.436 13 Q N -0.166 119.652 119.800 0.029 0.000 1.994 13 Q HA -0.202 3.824 4.340 -0.522 0.000 0.198 13 Q C 2.017 177.996 176.000 -0.035 0.000 0.976 13 Q CA 1.563 57.359 55.803 -0.012 0.000 0.828 13 Q CB -0.182 28.550 28.738 -0.010 0.000 0.894 13 Q HN 0.293 nan 8.270 nan 0.000 0.432 14 E N 1.584 121.774 120.200 -0.017 0.000 2.068 14 E HA -0.211 3.826 4.350 -0.522 0.000 0.207 14 E C 1.665 178.229 176.600 -0.060 0.000 1.032 14 E CA 1.476 57.859 56.400 -0.028 0.000 0.839 14 E CB -0.429 29.267 29.700 -0.007 0.000 0.758 14 E HN 0.316 nan 8.360 nan 0.000 0.457 15 L N 0.126 121.322 121.223 -0.045 0.000 2.633 15 L HA 0.008 4.035 4.340 -0.522 0.000 0.235 15 L C -0.013 176.621 176.870 -0.394 0.000 1.163 15 L CA 0.322 55.083 54.840 -0.132 0.000 0.859 15 L CB -0.989 41.094 42.059 0.040 0.000 0.973 15 L HN 0.218 nan 8.230 nan 0.000 0.451 16 N N -0.422 118.104 118.700 -0.290 0.000 2.573 16 N HA -0.208 4.219 4.740 -0.522 0.000 0.275 16 N C -1.229 173.925 175.510 -0.594 0.000 1.208 16 N CA 0.660 53.492 53.050 -0.363 0.000 0.688 16 N CB -0.945 37.350 38.487 -0.321 0.000 0.882 16 N HN 0.183 nan 8.380 nan 0.000 0.548 17 Y N -0.078 120.073 120.300 -0.249 0.000 2.634 17 Y HA 0.551 4.787 4.550 -0.523 0.000 0.340 17 Y C 0.550 176.220 175.900 -0.383 0.000 1.058 17 Y CA -0.752 57.165 58.100 -0.306 0.000 1.081 17 Y CB 1.327 39.688 38.460 -0.165 0.000 1.295 17 Y HN 0.237 nan 8.280 nan 0.000 0.487 18 H N 0.428 119.551 119.070 0.088 0.000 2.573 18 H HA 0.254 4.497 4.556 -0.522 0.000 0.351 18 H C 0.126 175.320 175.328 -0.223 0.000 1.163 18 H CA -0.484 55.530 56.048 -0.056 0.000 1.205 18 H CB 1.806 31.540 29.762 -0.046 0.000 1.605 18 H HN 0.730 nan 8.280 nan 0.000 0.525 19 Q N 0.971 120.643 119.800 -0.213 0.000 2.368 19 Q HA -0.089 3.937 4.340 -0.522 0.000 0.210 19 Q C 1.712 177.052 176.000 -1.099 0.000 0.982 19 Q CA 1.080 56.458 55.803 -0.709 0.000 0.884 19 Q CB 0.086 28.450 28.738 -0.623 0.000 0.933 19 Q HN 0.586 nan 8.270 nan 0.000 0.460 20 I N 0.824 121.114 120.570 -0.468 0.000 2.394 20 I HA -0.240 3.617 4.170 -0.522 0.000 0.251 20 I C 1.529 177.599 176.117 -0.078 0.000 1.136 20 I CA 0.835 62.043 61.300 -0.153 0.000 1.425 20 I CB -0.346 37.693 38.000 0.065 0.000 1.079 20 I HN 0.135 nan 8.210 nan 0.000 0.425 21 D N 1.144 121.465 120.400 -0.131 0.000 2.097 21 D HA -0.123 4.204 4.640 -0.522 0.000 0.197 21 D C 2.336 178.563 176.300 -0.122 0.000 0.984 21 D CA 1.129 55.076 54.000 -0.089 0.000 0.826 21 D CB -0.107 40.621 40.800 -0.121 0.000 0.973 21 D HN 0.177 nan 8.370 nan 0.000 0.460 22 L N 0.966 122.020 121.223 -0.282 0.000 1.948 22 L HA -0.178 3.848 4.340 -0.522 0.000 0.212 22 L C 2.716 179.700 176.870 0.189 0.000 1.074 22 L CA 1.599 56.358 54.840 -0.136 0.000 0.753 22 L CB -1.839 39.998 42.059 -0.370 0.000 0.888 22 L HN 0.320 nan 8.230 nan 0.000 0.432 23 Y N -0.134 120.144 120.300 -0.036 0.000 2.632 23 Y HA 0.027 4.263 4.550 -0.522 0.000 0.301 23 Y C 1.790 177.736 175.900 0.076 0.000 1.172 23 Y CA 0.088 58.284 58.100 0.160 0.000 1.328 23 Y CB -0.791 37.741 38.460 0.119 0.000 1.016 23 Y HN 0.274 nan 8.280 nan 0.000 0.529 24 S N 0.636 116.614 115.700 0.462 0.000 3.237 24 S HA 0.303 4.459 4.470 -0.522 0.000 0.255 24 S C 1.104 175.773 174.600 0.116 0.000 1.127 24 S CA 0.346 58.681 58.200 0.224 0.000 1.254 24 S CB -0.741 62.559 63.200 0.167 0.000 1.022 24 S HN 0.849 nan 8.310 nan 0.000 0.477 25 G N -0.259 108.606 108.800 0.108 0.000 3.290 25 G HA2 0.054 3.701 3.960 -0.522 0.000 0.220 25 G HA3 0.054 3.701 3.960 -0.522 0.000 0.220 25 G C -0.162 174.790 174.900 0.086 0.000 0.940 25 G CA -0.365 44.775 45.100 0.068 0.000 0.884 25 G HN 0.511 nan 8.290 nan 0.000 0.649 29 K N 3.021 123.328 120.400 -0.154 0.000 2.152 29 K HA -0.380 3.627 4.320 -0.522 0.000 0.206 29 K C 2.071 178.818 176.600 0.245 0.000 0.754 29 K CA 3.587 60.039 56.287 0.274 0.000 1.053 29 K CB -1.675 30.897 32.500 0.121 0.000 0.869 29 K HN 1.207 nan 8.250 nan 0.000 0.660 30 S N -0.606 115.170 115.700 0.127 0.000 2.378 30 S HA -0.258 3.899 4.470 -0.522 0.000 0.229 30 S C 2.120 176.797 174.600 0.129 0.000 1.052 30 S CA 2.462 60.725 58.200 0.105 0.000 1.084 30 S CB -1.291 61.945 63.200 0.060 0.000 0.950 30 S HN 0.238 nan 8.310 nan 0.000 0.440 31 V N 1.012 121.010 119.914 0.139 0.000 2.223 31 V HA -0.160 3.646 4.120 -0.522 0.000 0.244 31 V C 2.258 178.466 176.094 0.190 0.000 1.045 31 V CA 2.118 64.502 62.300 0.141 0.000 1.000 31 V CB -1.361 30.543 31.823 0.136 0.000 0.635 31 V HN 0.538 nan 8.190 nan 0.000 0.445 32 Y N 0.484 120.891 120.300 0.180 0.000 2.069 32 Y HA -0.305 3.932 4.550 -0.522 0.000 0.278 32 Y C 2.458 178.395 175.900 0.062 0.000 1.175 32 Y CA 1.786 59.982 58.100 0.161 0.000 1.134 32 Y CB -0.361 38.270 38.460 0.286 0.000 0.965 32 Y HN 0.082 nan 8.280 nan 0.000 0.498 33 I N 0.713 121.492 120.570 0.348 0.000 2.181 33 I HA -0.392 3.465 4.170 -0.522 0.000 0.247 33 I C 2.161 178.315 176.117 0.061 0.000 1.081 33 I CA 1.985 63.404 61.300 0.200 0.000 1.340 33 I CB -1.042 37.051 38.000 0.155 0.000 1.036 33 I HN 0.412 nan 8.210 nan 0.000 0.417 34 K N -0.164 120.262 120.400 0.043 0.000 2.062 34 K HA -0.072 3.934 4.320 -0.522 0.000 0.205 34 K C 2.102 178.672 176.600 -0.050 0.000 1.051 34 K CA 0.855 57.145 56.287 0.004 0.000 0.941 34 K CB -0.221 32.291 32.500 0.021 0.000 0.719 34 K HN 0.142 nan 8.250 nan 0.000 0.440 35 V N 2.000 121.852 119.914 -0.103 0.000 2.220 35 V HA -0.259 3.547 4.120 -0.522 0.000 0.246 35 V C 2.113 178.063 176.094 -0.240 0.000 1.049 35 V CA 1.930 64.124 62.300 -0.176 0.000 1.003 35 V CB -0.386 31.271 31.823 -0.276 0.000 0.634 35 V HN 0.403 nan 8.190 nan 0.000 0.444 36 E N -0.399 119.555 120.200 -0.409 0.000 2.533 36 E HA -0.061 3.976 4.350 -0.522 0.000 0.203 36 E C 1.425 177.955 176.600 -0.117 0.000 1.101 36 E CA 0.638 56.859 56.400 -0.298 0.000 0.894 36 E CB -0.071 29.471 29.700 -0.264 0.000 0.843 36 E HN 0.593 nan 8.360 nan 0.000 0.552 37 A N 0.291 123.058 122.820 -0.087 0.000 2.508 37 A HA 0.144 4.150 4.320 -0.522 0.000 0.250 37 A C 0.123 177.685 177.584 -0.036 0.000 1.208 37 A CA 0.148 52.161 52.037 -0.040 0.000 0.960 37 A CB 0.544 19.535 19.000 -0.015 0.000 1.099 37 A HN 0.278 nan 8.150 nan 0.000 0.542 38 D N -0.197 120.173 120.400 -0.050 0.000 3.041 38 D HA -0.137 4.190 4.640 -0.522 0.000 0.220 38 D C 0.596 176.883 176.300 -0.022 0.000 1.157 38 D CA 1.507 55.485 54.000 -0.036 0.000 0.876 38 D CB -1.752 39.032 40.800 -0.028 0.000 1.107 38 D HN 0.637 nan 8.370 nan 0.000 0.422 39 S N -0.652 115.036 115.700 -0.020 0.000 2.481 39 S HA 0.475 4.631 4.470 -0.522 0.000 0.243 39 S C 0.264 174.861 174.600 -0.005 0.000 1.152 39 S CA -0.527 57.668 58.200 -0.009 0.000 1.168 39 S CB 0.936 64.135 63.200 -0.002 0.000 0.835 39 S HN 0.427 nan 8.310 nan 0.000 0.474 40 R N 1.069 121.564 120.500 -0.009 0.000 3.681 40 R HA 0.220 4.246 4.340 -0.522 0.000 0.252 40 R C -3.417 172.880 176.300 -0.005 0.000 1.000 40 R CA -0.810 55.288 56.100 -0.003 0.000 1.056 40 R CB 0.709 31.011 30.300 0.002 0.000 1.243 40 R HN 0.199 nan 8.270 nan 0.000 0.549 41 P HA 0.144 nan 4.420 nan 0.000 0.276 41 P C -0.568 176.735 177.300 0.004 0.000 1.264 41 P CA -0.368 62.732 63.100 0.000 0.000 0.769 41 P CB 0.621 32.322 31.700 0.002 0.000 0.840 42 I N 3.601 124.174 120.570 0.004 0.000 2.396 42 I HA 0.109 3.965 4.170 -0.522 0.000 0.289 42 I C 0.475 176.595 176.117 0.004 0.000 1.056 42 I CA -0.161 61.148 61.300 0.015 0.000 1.365 42 I CB 0.543 38.561 38.000 0.030 0.000 1.407 42 I HN 0.366 nan 8.210 nan 0.000 0.509 43 S N 5.775 121.471 115.700 -0.007 0.000 2.584 43 S HA 0.265 4.422 4.470 -0.522 0.000 0.273 43 S C 1.323 175.923 174.600 -0.001 0.000 1.311 43 S CA -0.550 57.645 58.200 -0.009 0.000 1.034 43 S CB 1.404 64.591 63.200 -0.022 0.000 0.939 43 S HN 0.549 nan 8.310 nan 0.000 0.513 44 V N 2.106 122.038 119.914 0.030 0.000 2.250 44 V HA -0.262 3.545 4.120 -0.522 0.000 0.253 44 V C 2.773 178.880 176.094 0.023 0.000 1.065 44 V CA 2.588 64.937 62.300 0.082 0.000 1.039 44 V CB -1.253 30.588 31.823 0.030 0.000 0.647 44 V HN 1.077 nan 8.190 nan 0.000 0.446 45 E N -0.370 119.800 120.200 -0.050 0.000 2.085 45 E HA -0.267 3.770 4.350 -0.522 0.000 0.194 45 E C 2.196 178.712 176.600 -0.140 0.000 0.994 45 E CA 1.738 58.083 56.400 -0.092 0.000 0.801 45 E CB -0.051 29.600 29.700 -0.083 0.000 0.743 45 E HN 0.757 nan 8.360 nan 0.000 0.453 46 E N 0.243 120.332 120.200 -0.186 0.000 2.015 46 E HA -0.200 3.837 4.350 -0.522 0.000 0.191 46 E C 2.200 178.468 176.600 -0.553 0.000 0.991 46 E CA 0.935 57.074 56.400 -0.434 0.000 0.802 46 E CB -0.224 29.239 29.700 -0.395 0.000 0.759 46 E HN 0.180 nan 8.360 nan 0.000 0.447 47 L N 1.279 122.373 121.223 -0.215 0.000 2.189 47 L HA -0.212 3.814 4.340 -0.522 0.000 0.214 47 L C 2.338 179.283 176.870 0.126 0.000 1.097 47 L CA 1.788 56.614 54.840 -0.022 0.000 0.764 47 L CB -0.591 41.482 42.059 0.022 0.000 0.900 47 L HN 0.030 nan 8.230 nan 0.000 0.436 48 S N -0.962 114.827 115.700 0.149 0.000 2.368 48 S HA -0.196 3.961 4.470 -0.522 0.000 0.224 48 S C 2.023 176.633 174.600 0.016 0.000 1.029 48 S CA 1.451 59.718 58.200 0.111 0.000 0.988 48 S CB -0.148 62.993 63.200 -0.099 0.000 0.838 48 S HN 0.615 nan 8.310 nan 0.000 0.462 49 K N -0.082 120.250 120.400 -0.113 0.000 2.031 49 K HA 0.014 4.020 4.320 -0.522 0.000 0.205 49 K C 1.750 178.373 176.600 0.038 0.000 1.049 49 K CA 1.304 57.534 56.287 -0.095 0.000 0.939 49 K CB -0.418 31.966 32.500 -0.195 0.000 0.717 49 K HN 0.357 nan 8.250 nan 0.000 0.438 50 F N 1.645 121.622 119.950 0.044 0.000 2.307 50 F HA -0.154 4.060 4.527 -0.523 0.000 0.301 50 F C 2.697 178.498 175.800 0.003 0.000 1.076 50 F CA 0.706 58.719 58.000 0.022 0.000 1.383 50 F CB -1.100 37.915 39.000 0.025 0.000 1.055 50 F HN 0.032 nan 8.300 nan 0.000 0.526 51 S N -0.210 115.604 115.700 0.190 0.000 2.338 51 S HA -0.223 3.933 4.470 -0.522 0.000 0.218 51 S C 2.168 176.827 174.600 0.097 0.000 1.032 51 S CA 1.371 59.653 58.200 0.135 0.000 0.999 51 S CB -0.426 62.880 63.200 0.177 0.000 0.905 51 S HN 0.494 nan 8.310 nan 0.000 0.439 52 E N 0.253 120.500 120.200 0.079 0.000 2.219 52 E HA -0.203 3.834 4.350 -0.522 0.000 0.198 52 E C 2.265 178.889 176.600 0.040 0.000 0.998 52 E CA 0.989 57.420 56.400 0.053 0.000 0.818 52 E CB -0.002 29.719 29.700 0.035 0.000 0.741 52 E HN 0.493 nan 8.360 nan 0.000 0.477 53 R N -0.135 120.387 120.500 0.037 0.000 2.052 53 R HA 0.003 4.030 4.340 -0.522 0.000 0.226 53 R C 2.669 178.908 176.300 -0.103 0.000 1.145 53 R CA 0.997 57.073 56.100 -0.040 0.000 0.952 53 R CB -0.425 29.843 30.300 -0.053 0.000 0.847 53 R HN 0.215 nan 8.270 nan 0.000 0.431 54 L N 0.095 121.274 121.223 -0.073 0.000 2.129 54 L HA -0.093 3.934 4.340 -0.522 0.000 0.212 54 L C 1.336 178.252 176.870 0.077 0.000 1.087 54 L CA 1.343 56.167 54.840 -0.025 0.000 0.757 54 L CB -0.633 41.444 42.059 0.030 0.000 0.896 54 L HN 0.649 nan 8.230 nan 0.000 0.434 55 G N -0.209 108.630 108.800 0.064 0.000 2.137 55 G HA2 -0.222 3.425 3.960 -0.522 0.000 0.237 55 G HA3 -0.222 3.425 3.960 -0.522 0.000 0.237 55 G C -0.095 174.853 174.900 0.079 0.000 1.002 55 G CA 0.052 45.199 45.100 0.078 0.000 0.702 55 G HN 0.144 nan 8.290 nan 0.000 0.515 56 V N 0.947 120.908 119.914 0.078 0.000 2.540 56 V HA 0.406 4.212 4.120 -0.522 0.000 0.302 56 V C 0.334 176.482 176.094 0.089 0.000 1.035 56 V CA -1.556 60.789 62.300 0.076 0.000 0.873 56 V CB 1.709 33.570 31.823 0.063 0.000 0.992 56 V HN 0.327 nan 8.190 nan 0.000 0.428 57 N N 2.864 121.628 118.700 0.108 0.000 2.294 57 N HA -0.065 4.362 4.740 -0.522 0.000 0.263 57 N C 0.904 176.503 175.510 0.149 0.000 1.281 57 N CA 0.338 53.482 53.050 0.157 0.000 0.846 57 N CB 0.358 38.962 38.487 0.195 0.000 1.061 57 N HN 0.771 nan 8.380 nan 0.000 0.478 58 F N 3.147 123.072 119.950 -0.042 0.000 2.063 58 F HA -0.332 3.881 4.527 -0.523 0.000 0.297 58 F C 1.544 177.207 175.800 -0.228 0.000 1.099 58 F CA 1.825 59.703 58.000 -0.203 0.000 1.220 58 F CB -0.261 38.486 39.000 -0.422 0.000 0.972 58 F HN 0.494 nan 8.300 nan 0.000 0.487 59 F N 0.325 120.409 119.950 0.224 0.000 2.134 59 F HA -0.150 4.064 4.527 -0.522 0.000 0.299 59 F C 2.582 178.387 175.800 0.008 0.000 1.097 59 F CA 1.654 59.719 58.000 0.108 0.000 1.264 59 F CB -0.955 38.143 39.000 0.162 0.000 1.001 59 F HN 0.053 nan 8.300 nan 0.000 0.479 60 E N 0.898 121.212 120.200 0.190 0.000 2.085 60 E HA -0.220 3.816 4.350 -0.522 0.000 0.194 60 E C 2.266 178.879 176.600 0.021 0.000 0.994 60 E CA 1.377 57.837 56.400 0.100 0.000 0.801 60 E CB -0.226 29.527 29.700 0.089 0.000 0.743 60 E HN 0.411 nan 8.360 nan 0.000 0.453 61 I N 0.786 121.331 120.570 -0.042 0.000 2.127 61 I HA -0.335 3.522 4.170 -0.522 0.000 0.241 61 I C 2.473 178.511 176.117 -0.131 0.000 1.075 61 I CA 1.062 62.300 61.300 -0.103 0.000 1.334 61 I CB -0.261 37.634 38.000 -0.175 0.000 1.040 61 I HN 0.232 nan 8.210 nan 0.000 0.405 62 L N 0.317 121.415 121.223 -0.208 0.000 2.017 62 L HA -0.242 3.784 4.340 -0.522 0.000 0.208 62 L C 2.319 179.166 176.870 -0.039 0.000 1.073 62 L CA 1.375 56.120 54.840 -0.159 0.000 0.745 62 L CB -0.726 41.218 42.059 -0.192 0.000 0.894 62 L HN 0.363 nan 8.230 nan 0.000 0.432 63 N N 0.196 118.906 118.700 0.016 0.000 2.289 63 N HA -0.151 4.275 4.740 -0.522 0.000 0.184 63 N C 1.815 177.335 175.510 0.015 0.000 1.016 63 N CA 1.074 54.147 53.050 0.039 0.000 0.872 63 N CB -0.076 38.452 38.487 0.068 0.000 0.973 63 N HN 0.360 nan 8.380 nan 0.000 0.433 64 R N 0.139 120.639 120.500 -0.000 0.000 2.275 64 R HA 0.165 4.192 4.340 -0.522 0.000 0.199 64 R C 1.654 177.945 176.300 -0.016 0.000 0.989 64 R CA 0.481 56.578 56.100 -0.004 0.000 1.016 64 R CB 0.181 30.477 30.300 -0.006 0.000 0.918 64 R HN 0.100 nan 8.270 nan 0.000 0.473 65 A N 0.462 123.265 122.820 -0.028 0.000 2.195 65 A HA 0.374 4.381 4.320 -0.522 0.000 0.210 65 A C 0.813 178.386 177.584 -0.018 0.000 1.165 65 A CA 0.747 52.764 52.037 -0.033 0.000 0.806 65 A CB 0.392 19.358 19.000 -0.058 0.000 0.847 65 A HN 0.374 nan 8.150 nan 0.000 0.482 72 V N 0.069 119.996 119.914 0.021 0.000 3.605 72 V HA 0.450 4.257 4.120 -0.522 0.000 0.284 72 V C 0.726 176.833 176.094 0.022 0.000 1.386 72 V CA 0.257 62.570 62.300 0.021 0.000 1.053 72 V CB -0.378 31.456 31.823 0.019 0.000 0.857 72 V HN 0.669 nan 8.190 nan 0.000 0.436 73 N N 1.132 119.844 118.700 0.019 0.000 2.408 73 N HA 0.045 4.471 4.740 -0.522 0.000 0.260 73 N C 1.002 176.528 175.510 0.026 0.000 1.242 73 N CA 0.457 53.519 53.050 0.019 0.000 0.959 73 N CB 1.632 40.126 38.487 0.011 0.000 1.201 73 N HN 0.247 nan 8.380 nan 0.000 0.511 74 E N 0.761 120.984 120.200 0.038 0.000 2.035 74 E HA -0.235 3.801 4.350 -0.522 0.000 0.204 74 E C 1.316 177.955 176.600 0.065 0.000 1.025 74 E CA 2.754 59.194 56.400 0.067 0.000 0.835 74 E CB -0.956 28.802 29.700 0.097 0.000 0.764 74 E HN 0.730 nan 8.360 nan 0.000 0.457 75 T N -0.410 114.145 114.554 0.003 0.000 2.699 75 T HA -0.160 3.877 4.350 -0.522 0.000 0.268 75 T C 1.730 176.391 174.700 -0.066 0.000 1.036 75 T CA 1.609 63.622 62.100 -0.145 0.000 1.147 75 T CB -0.954 67.724 68.868 -0.316 0.000 0.862 75 T HN 0.469 nan 8.240 nan 0.000 0.446 76 G N 1.286 110.070 108.800 -0.026 0.000 2.462 76 G HA2 -0.207 3.439 3.960 -0.522 0.000 0.220 76 G HA3 -0.207 3.439 3.960 -0.522 0.000 0.220 76 G C 1.594 176.511 174.900 0.027 0.000 1.121 76 G CA 0.686 45.787 45.100 0.001 0.000 0.758 76 G HN 0.457 nan 8.290 nan 0.000 0.559 77 K N 0.006 120.430 120.400 0.041 0.000 2.116 77 K HA 0.037 4.043 4.320 -0.522 0.000 0.203 77 K C 2.358 179.009 176.600 0.085 0.000 1.052 77 K CA 0.736 57.058 56.287 0.058 0.000 0.952 77 K CB -0.006 32.529 32.500 0.059 0.000 0.729 77 K HN 0.114 nan 8.250 nan 0.000 0.446 78 E N 1.389 121.655 120.200 0.110 0.000 2.110 78 E HA -0.174 3.863 4.350 -0.522 0.000 0.193 78 E C 1.765 178.464 176.600 0.164 0.000 0.988 78 E CA 1.236 57.739 56.400 0.172 0.000 0.804 78 E CB 0.055 29.909 29.700 0.256 0.000 0.745 78 E HN 0.272 nan 8.360 nan 0.000 0.458 79 K N 0.461 120.921 120.400 0.101 0.000 2.002 79 K HA -0.046 3.961 4.320 -0.522 0.000 0.209 79 K C 2.338 178.979 176.600 0.068 0.000 1.048 79 K CA 0.935 57.272 56.287 0.083 0.000 0.930 79 K CB -0.202 32.323 32.500 0.042 0.000 0.714 79 K HN 0.090 nan 8.250 nan 0.000 0.438 80 L N 1.002 122.258 121.223 0.056 0.000 2.191 80 L HA -0.162 3.865 4.340 -0.522 0.000 0.212 80 L C 2.391 179.291 176.870 0.051 0.000 1.103 80 L CA 0.317 55.184 54.840 0.045 0.000 0.769 80 L CB -0.515 41.568 42.059 0.040 0.000 0.908 80 L HN 0.189 nan 8.230 nan 0.000 0.438 81 L N 0.530 121.796 121.223 0.071 0.000 2.083 81 L HA -0.170 3.856 4.340 -0.522 0.000 0.209 81 L C 2.359 179.252 176.870 0.039 0.000 1.083 81 L CA 1.611 56.494 54.840 0.073 0.000 0.752 81 L CB -0.362 41.767 42.059 0.118 0.000 0.899 81 L HN 0.088 nan 8.230 nan 0.000 0.433 82 I N -0.429 120.153 120.570 0.020 0.000 2.194 82 I HA -0.348 3.509 4.170 -0.522 0.000 0.246 82 I C 2.524 178.634 176.117 -0.011 0.000 1.093 82 I CA 1.567 62.817 61.300 -0.084 0.000 1.355 82 I CB -0.736 37.224 38.000 -0.066 0.000 1.046 82 I HN 0.489 nan 8.210 nan 0.000 0.413 83 S N 0.686 116.399 115.700 0.022 0.000 2.440 83 S HA -0.177 3.980 4.470 -0.522 0.000 0.238 83 S C 1.818 176.487 174.600 0.115 0.000 1.010 83 S CA 0.934 59.170 58.200 0.061 0.000 0.972 83 S CB -0.290 62.931 63.200 0.036 0.000 0.774 83 S HN 0.482 nan 8.310 nan 0.000 0.501 84 K N 0.926 121.370 120.400 0.075 0.000 2.099 84 K HA 0.303 4.310 4.320 -0.522 0.000 0.203 84 K C 2.009 178.648 176.600 0.065 0.000 1.047 84 K CA 1.048 57.374 56.287 0.066 0.000 0.963 84 K CB -0.325 32.202 32.500 0.045 0.000 0.759 84 K HN 0.339 nan 8.250 nan 0.000 0.451 85 I N 0.922 121.521 120.570 0.048 0.000 2.423 85 I HA -0.262 3.594 4.170 -0.522 0.000 0.254 85 I C 2.152 178.343 176.117 0.122 0.000 1.151 85 I CA 1.076 62.406 61.300 0.051 0.000 1.421 85 I CB -0.214 37.759 38.000 -0.045 0.000 1.079 85 I HN 0.089 nan 8.210 nan 0.000 0.431 86 F N 2.054 122.023 119.950 0.032 0.000 2.118 86 F HA -0.197 3.810 4.527 -0.866 0.000 0.293 86 F C 2.783 178.678 175.800 0.159 0.000 1.102 86 F CA 1.941 60.016 58.000 0.125 0.000 1.247 86 F CB -0.646 38.367 39.000 0.020 0.000 1.017 86 F HN 0.080 nan 8.300 nan 0.000 0.475 87 T N -1.803 112.735 114.554 -0.026 0.000 2.962 87 T HA -0.113 3.923 4.350 -0.522 0.000 0.270 87 T C 0.853 175.465 174.700 -0.148 0.000 1.088 87 T CA 1.152 63.178 62.100 -0.123 0.000 1.127 87 T CB -0.596 68.290 68.868 0.030 0.000 0.883 87 T HN 0.283 nan 8.240 nan 0.000 0.493 88 N N 1.834 120.468 118.700 -0.110 0.000 2.790 88 N HA 0.316 4.743 4.740 -0.522 0.000 0.256 88 N C -2.425 173.005 175.510 -0.134 0.000 1.409 88 N CA -2.139 50.836 53.050 -0.125 0.000 0.799 88 N CB 1.463 39.915 38.487 -0.057 0.000 1.170 88 N HN -0.047 nan 8.380 nan 0.000 0.507 89 P HA -0.042 nan 4.420 nan 0.000 0.240 89 P C -0.326 176.907 177.300 -0.111 0.000 1.186 89 P CA 0.728 63.666 63.100 -0.270 0.000 0.755 89 P CB 0.395 31.573 31.700 -0.871 0.000 0.870 90 D N -0.353 120.000 120.400 -0.079 0.000 2.289 90 D HA 0.016 4.343 4.640 -0.522 0.000 0.207 90 D C 1.614 177.949 176.300 0.057 0.000 0.966 90 D CA 0.654 54.644 54.000 -0.017 0.000 0.868 90 D CB -0.376 40.403 40.800 -0.035 0.000 0.943 90 D HN 0.222 nan 8.370 nan 0.000 0.514 91 L N 0.128 121.390 121.223 0.065 0.000 2.645 91 L HA 0.134 4.161 4.340 -0.522 0.000 0.235 91 L C 1.230 178.192 176.870 0.152 0.000 1.150 91 L CA -0.221 54.674 54.840 0.090 0.000 0.911 91 L CB -0.190 41.906 42.059 0.061 0.000 1.077 91 L HN 0.021 nan 8.230 nan 0.000 0.438 92 F N 0.838 120.824 119.950 0.059 0.000 2.049 92 F HA -0.173 4.037 4.527 -0.529 0.000 0.288 92 F C 2.325 178.268 175.800 0.239 0.000 1.141 92 F CA 1.584 59.662 58.000 0.131 0.000 1.165 92 F CB -0.023 39.010 39.000 0.054 0.000 1.012 92 F HN 0.084 nan 8.300 nan 0.000 0.475 93 D N 0.623 121.291 120.400 0.446 0.000 2.126 93 D HA -0.215 4.112 4.640 -0.522 0.000 0.190 93 D C 2.122 178.530 176.300 0.179 0.000 1.001 93 D CA 1.435 55.640 54.000 0.340 0.000 0.841 93 D CB -0.069 40.898 40.800 0.278 0.000 0.949 93 D HN 0.183 nan 8.370 nan 0.000 0.446 94 K N 0.613 121.094 120.400 0.134 0.000 1.980 94 K HA -0.181 3.825 4.320 -0.522 0.000 0.223 94 K C 2.022 178.658 176.600 0.060 0.000 1.052 94 K CA 1.340 57.677 56.287 0.082 0.000 0.974 94 K CB -1.095 31.449 32.500 0.074 0.000 0.734 94 K HN 0.334 nan 8.250 nan 0.000 0.447 95 N N -0.016 118.736 118.700 0.086 0.000 2.166 95 N HA -0.154 4.273 4.740 -0.522 0.000 0.186 95 N C 1.768 177.283 175.510 0.007 0.000 1.019 95 N CA 0.752 53.859 53.050 0.094 0.000 0.856 95 N CB -0.256 38.367 38.487 0.227 0.000 0.993 95 N HN 0.076 nan 8.380 nan 0.000 0.426 96 F N 2.020 121.863 119.950 -0.179 0.000 2.269 96 F HA -0.126 4.100 4.527 -0.502 0.000 0.301 96 F C 2.283 177.949 175.800 -0.223 0.000 1.082 96 F CA 1.203 58.973 58.000 -0.383 0.000 1.360 96 F CB -0.135 38.505 39.000 -0.600 0.000 1.041 96 F HN -0.046 nan 8.300 nan 0.000 0.512 97 Q N 0.105 119.790 119.800 -0.192 0.000 2.167 97 Q HA -0.153 3.874 4.340 -0.522 0.000 0.202 97 Q C 2.394 178.229 176.000 -0.275 0.000 0.970 97 Q CA 1.571 57.242 55.803 -0.221 0.000 0.855 97 Q CB -0.252 28.449 28.738 -0.063 0.000 0.911 97 Q HN 0.475 nan 8.270 nan 0.000 0.438 98 R N -0.575 119.781 120.500 -0.240 0.000 2.062 98 R HA -0.035 3.991 4.340 -0.522 0.000 0.226 98 R C 1.685 177.792 176.300 -0.321 0.000 1.125 98 R CA 0.877 56.842 56.100 -0.226 0.000 0.966 98 R CB -0.066 30.148 30.300 -0.142 0.000 0.861 98 R HN 0.188 nan 8.270 nan 0.000 0.433 99 I N 1.812 122.137 120.570 -0.409 0.000 2.202 99 I HA -0.205 3.651 4.170 -0.522 0.000 0.242 99 I C 2.448 178.275 176.117 -0.484 0.000 1.091 99 I CA 1.173 62.203 61.300 -0.451 0.000 1.368 99 I CB -1.250 36.388 38.000 -0.603 0.000 1.058 99 I HN 0.358 nan 8.210 nan 0.000 0.410 100 E N 1.165 120.948 120.200 -0.695 0.000 2.108 100 E HA -0.235 3.802 4.350 -0.522 0.000 0.203 100 E C -0.493 175.822 176.600 -0.475 0.000 1.022 100 E CA 2.145 58.129 56.400 -0.693 0.000 0.823 100 E CB -1.195 27.927 29.700 -0.964 0.000 0.744 100 E HN 0.292 nan 8.360 nan 0.000 0.456 101 P HA -0.014 nan 4.420 nan 0.000 0.231 101 P C 0.488 177.617 177.300 -0.284 0.000 1.168 101 P CA 1.203 64.129 63.100 -0.289 0.000 0.779 101 P CB 0.060 31.619 31.700 -0.236 0.000 0.844 102 K N -0.116 120.082 120.400 -0.337 0.000 2.446 102 K HA 0.120 4.127 4.320 -0.522 0.000 0.203 102 K C 1.781 178.230 176.600 -0.251 0.000 1.027 102 K CA -0.133 55.938 56.287 -0.361 0.000 1.166 102 K CB 0.077 32.219 32.500 -0.597 0.000 0.869 102 K HN 0.169 nan 8.250 nan 0.000 0.504 103 R N 0.483 120.847 120.500 -0.227 0.000 2.092 103 R HA -0.058 3.969 4.340 -0.522 0.000 0.231 103 R C 1.384 177.757 176.300 0.122 0.000 1.119 103 R CA 1.119 57.176 56.100 -0.071 0.000 0.970 103 R CB -0.413 29.606 30.300 -0.468 0.000 0.864 103 R HN 0.133 nan 8.270 nan 0.000 0.440 104 L N 1.371 122.574 121.223 -0.034 0.000 2.592 104 L HA 0.117 4.144 4.340 -0.522 0.000 0.227 104 L C 1.375 178.234 176.870 -0.018 0.000 1.127 104 L CA 0.161 54.962 54.840 -0.063 0.000 0.884 104 L CB 0.026 41.930 42.059 -0.258 0.000 1.065 104 L HN 0.229 nan 8.230 nan 0.000 0.457 105 T N -0.242 114.320 114.554 0.014 0.000 2.759 105 T HA -0.096 3.941 4.350 -0.522 0.000 0.269 105 T C 0.860 175.637 174.700 0.128 0.000 1.042 105 T CA 1.470 63.598 62.100 0.046 0.000 1.140 105 T CB -0.033 68.838 68.868 0.006 0.000 0.864 105 T HN 0.565 nan 8.240 nan 0.000 0.455 106 S N -1.504 114.315 115.700 0.198 0.000 2.597 106 S HA 0.357 4.514 4.470 -0.522 0.000 0.274 106 S C 0.469 175.179 174.600 0.183 0.000 1.132 106 S CA -0.900 57.390 58.200 0.150 0.000 0.835 106 S CB 0.371 63.648 63.200 0.129 0.000 1.092 106 S HN 0.057 nan 8.310 nan 0.000 0.457 107 L N 1.099 122.401 121.223 0.131 0.000 2.129 107 L HA -0.172 3.855 4.340 -0.522 0.000 0.212 107 L C 2.761 179.763 176.870 0.220 0.000 1.087 107 L CA 1.349 56.309 54.840 0.200 0.000 0.757 107 L CB -0.662 41.498 42.059 0.168 0.000 0.896 107 L HN 0.697 nan 8.230 nan 0.000 0.434 108 Q N -0.726 119.133 119.800 0.098 0.000 2.084 108 Q HA -0.194 3.833 4.340 -0.522 0.000 0.202 108 Q C 2.167 178.154 176.000 -0.021 0.000 0.978 108 Q CA 1.768 57.567 55.803 -0.007 0.000 0.844 108 Q CB -0.308 28.334 28.738 -0.161 0.000 0.898 108 Q HN 0.519 nan 8.270 nan 0.000 0.426 109 Y N -0.882 119.500 120.300 0.137 0.000 2.337 109 Y HA -0.113 4.121 4.550 -0.526 0.000 0.293 109 Y C 1.937 177.954 175.900 0.195 0.000 1.123 109 Y CA 0.269 58.443 58.100 0.123 0.000 1.201 109 Y CB -0.406 38.093 38.460 0.065 0.000 1.011 109 Y HN 0.074 nan 8.280 nan 0.000 0.545 110 F N -0.558 119.545 119.950 0.256 0.000 2.234 110 F HA -0.159 4.063 4.527 -0.509 0.000 0.299 110 F C 2.566 178.558 175.800 0.321 0.000 1.087 110 F CA 1.421 59.592 58.000 0.285 0.000 1.340 110 F CB -0.441 38.688 39.000 0.215 0.000 1.031 110 F HN -0.067 nan 8.300 nan 0.000 0.500 111 S N 0.200 116.040 115.700 0.234 0.000 2.371 111 S HA -0.105 4.052 4.470 -0.522 0.000 0.224 111 S C 2.189 176.841 174.600 0.087 0.000 1.029 111 S CA 1.374 59.649 58.200 0.125 0.000 0.978 111 S CB -0.440 62.856 63.200 0.161 0.000 0.833 111 S HN 0.412 nan 8.310 nan 0.000 0.466 112 I N 0.599 121.261 120.570 0.153 0.000 2.226 112 I HA -0.165 3.692 4.170 -0.522 0.000 0.245 112 I C 2.294 178.575 176.117 0.273 0.000 1.100 112 I CA 1.608 63.038 61.300 0.217 0.000 1.374 112 I CB -0.574 37.578 38.000 0.253 0.000 1.057 112 I HN 0.412 nan 8.210 nan 0.000 0.413 113 Y N 2.103 122.434 120.300 0.052 0.000 2.040 113 Y HA -0.293 3.954 4.550 -0.505 0.000 0.275 113 Y C 2.276 178.192 175.900 0.027 0.000 1.171 113 Y CA 1.681 59.775 58.100 -0.010 0.000 1.123 113 Y CB -0.801 37.595 38.460 -0.105 0.000 0.963 113 Y HN 0.030 nan 8.280 nan 0.000 0.493 114 L N -0.052 120.963 121.223 -0.348 0.000 2.187 114 L HA -0.194 3.833 4.340 -0.522 0.000 0.213 114 L C 2.686 179.421 176.870 -0.226 0.000 1.100 114 L CA 1.145 55.726 54.840 -0.433 0.000 0.765 114 L CB -1.185 40.688 42.059 -0.310 0.000 0.904 114 L HN 0.470 nan 8.230 nan 0.000 0.437 115 G N -1.030 107.751 108.800 -0.031 0.000 2.402 115 G HA2 -0.268 3.378 3.960 -0.522 0.000 0.216 115 G HA3 -0.268 3.378 3.960 -0.522 0.000 0.216 115 G C 1.251 176.156 174.900 0.008 0.000 1.162 115 G CA 0.462 45.564 45.100 0.003 0.000 0.777 115 G HN 0.229 nan 8.290 nan 0.000 0.539 116 Y N 0.813 121.071 120.300 -0.070 0.000 2.133 116 Y HA 0.002 4.253 4.550 -0.498 0.000 0.287 116 Y C 2.878 178.715 175.900 -0.106 0.000 1.134 116 Y CA 0.290 58.400 58.100 0.016 0.000 1.133 116 Y CB -0.303 38.182 38.460 0.041 0.000 0.987 116 Y HN 0.043 nan 8.280 nan 0.000 0.502 117 I N -0.890 119.529 120.570 -0.253 0.000 2.399 117 I HA -0.332 3.525 4.170 -0.522 0.000 0.254 117 I C 2.510 178.209 176.117 -0.697 0.000 1.146 117 I CA 1.649 62.549 61.300 -0.666 0.000 1.412 117 I CB -1.411 35.908 38.000 -1.135 0.000 1.076 117 I HN 0.218 nan 8.210 nan 0.000 0.432 118 S N 0.954 116.411 115.700 -0.406 0.000 2.345 118 S HA -0.061 4.095 4.470 -0.522 0.000 0.219 118 S C 2.085 176.588 174.600 -0.161 0.000 1.031 118 S CA 0.859 58.886 58.200 -0.289 0.000 0.984 118 S CB -0.077 62.995 63.200 -0.213 0.000 0.874 118 S HN 0.351 nan 8.310 nan 0.000 0.451 119 I N 1.804 122.340 120.570 -0.057 0.000 2.264 119 I HA -0.174 3.682 4.170 -0.522 0.000 0.248 119 I C 2.787 178.904 176.117 0.001 0.000 1.111 119 I CA 1.100 62.463 61.300 0.106 0.000 1.382 119 I CB -0.619 37.536 38.000 0.260 0.000 1.060 119 I HN 0.368 nan 8.210 nan 0.000 0.418 120 A N 0.434 123.140 122.820 -0.191 0.000 1.858 120 A HA -0.255 3.752 4.320 -0.522 0.000 0.216 120 A C 2.123 179.633 177.584 -0.125 0.000 1.190 120 A CA 1.737 53.533 52.037 -0.401 0.000 0.617 120 A CB -1.306 17.428 19.000 -0.442 0.000 0.827 120 A HN 0.487 nan 8.150 nan 0.000 0.443 121 H N -2.804 116.162 119.070 -0.174 0.000 2.456 121 H HA -0.173 4.063 4.556 -0.534 0.000 0.296 121 H C 2.123 177.390 175.328 -0.102 0.000 1.079 121 H CA 1.247 57.217 56.048 -0.129 0.000 1.322 121 H CB -0.007 29.680 29.762 -0.124 0.000 1.388 121 H HN 0.792 nan 8.280 nan 0.000 0.538 122 H N -0.073 118.935 119.070 -0.103 0.000 2.333 122 H HA -0.122 4.479 4.556 0.075 0.000 0.302 122 H C 0.802 175.921 175.328 -0.349 0.000 1.075 122 H CA 1.353 57.247 56.048 -0.257 0.000 1.348 122 H CB 0.018 29.559 29.762 -0.369 0.000 1.393 122 H HN 0.268 nan 8.280 nan 0.000 0.509 123 Y N 0.397 120.620 120.300 -0.128 0.000 2.532 123 Y HA 0.175 4.525 4.550 -0.333 0.000 0.283 123 Y C 0.284 176.071 175.900 -0.188 0.000 1.181 123 Y CA 0.088 58.058 58.100 -0.217 0.000 1.256 123 Y CB -0.719 37.623 38.460 -0.195 0.000 1.112 123 Y HN 0.266 nan 8.280 nan 0.000 0.521 124 N N -0.159 118.507 118.700 -0.056 0.000 2.725 124 N HA -0.226 4.200 4.740 -0.522 0.000 0.249 124 N C -0.796 174.677 175.510 -0.062 0.000 1.103 124 N CA 0.520 53.537 53.050 -0.054 0.000 0.707 124 N CB -1.464 36.991 38.487 -0.054 0.000 1.043 124 N HN 0.317 nan 8.380 nan 0.000 0.553 125 I N 0.736 121.234 120.570 -0.119 0.000 2.529 125 I HA 0.045 3.902 4.170 -0.522 0.000 0.284 125 I C 1.103 177.148 176.117 -0.119 0.000 1.082 125 I CA -0.318 60.867 61.300 -0.192 0.000 1.406 125 I CB 0.544 38.243 38.000 -0.503 0.000 1.405 125 I HN 0.074 nan 8.210 nan 0.000 0.548 126 E N 5.168 125.345 120.200 -0.038 0.000 2.452 126 E HA 0.073 4.109 4.350 -0.522 0.000 0.261 126 E C -0.137 176.512 176.600 0.081 0.000 0.987 126 E CA 0.294 56.720 56.400 0.043 0.000 0.926 126 E CB 1.294 31.039 29.700 0.076 0.000 0.934 126 E HN 0.504 nan 8.360 nan 0.000 0.452 127 V N 0.318 120.315 119.914 0.139 0.000 3.301 127 V HA 0.115 3.922 4.120 -0.522 0.000 0.477 127 V C -1.809 174.468 176.094 0.304 0.000 1.564 127 V CA -0.905 61.524 62.300 0.215 0.000 1.946 127 V CB 0.838 32.710 31.823 0.082 0.000 1.281 127 V HN 0.439 nan 8.190 nan 0.000 0.655 128 P HA -0.232 nan 4.420 nan 0.000 0.218 128 P C 1.487 178.935 177.300 0.247 0.000 1.146 128 P CA 2.527 65.759 63.100 0.219 0.000 0.820 128 P CB -0.094 31.706 31.700 0.165 0.000 0.778 129 T N -2.724 112.015 114.554 0.309 0.000 2.821 129 T HA -0.161 3.876 4.350 -0.522 0.000 0.267 129 T C 1.619 176.532 174.700 0.356 0.000 1.046 129 T CA 0.584 62.862 62.100 0.298 0.000 1.139 129 T CB -1.260 67.801 68.868 0.322 0.000 0.871 129 T HN -0.033 nan 8.240 nan 0.000 0.454 130 F N 2.977 123.112 119.950 0.308 0.000 2.025 130 F HA -0.150 4.082 4.527 -0.493 0.000 0.297 130 F C 2.080 178.018 175.800 0.229 0.000 1.132 130 F CA 1.515 59.699 58.000 0.306 0.000 1.191 130 F CB -0.893 38.252 39.000 0.242 0.000 0.963 130 F HN 0.124 nan 8.300 nan 0.000 0.481 131 N N -0.379 118.414 118.700 0.154 0.000 2.272 131 N HA -0.186 4.240 4.740 -0.522 0.000 0.185 131 N C 1.570 177.068 175.510 -0.019 0.000 1.014 131 N CA 0.992 54.039 53.050 -0.005 0.000 0.870 131 N CB -0.087 38.474 38.487 0.123 0.000 0.975 131 N HN 0.397 nan 8.380 nan 0.000 0.433 132 K N -0.486 119.941 120.400 0.044 0.000 2.314 132 K HA 0.010 4.016 4.320 -0.522 0.000 0.198 132 K C 1.714 178.326 176.600 0.020 0.000 1.045 132 K CA 1.149 57.459 56.287 0.037 0.000 0.988 132 K CB 0.383 32.922 32.500 0.064 0.000 0.783 132 K HN 0.297 nan 8.250 nan 0.000 0.484 133 T N -1.763 112.807 114.554 0.026 0.000 2.971 133 T HA 0.065 4.101 4.350 -0.522 0.000 0.252 133 T C 1.704 176.419 174.700 0.024 0.000 1.022 133 T CA -0.285 61.835 62.100 0.033 0.000 0.980 133 T CB -0.004 68.906 68.868 0.069 0.000 1.044 133 T HN -0.083 nan 8.240 nan 0.000 0.501 134 I N 3.347 123.864 120.570 -0.087 0.000 2.118 134 I HA -0.171 3.685 4.170 -0.522 0.000 0.241 134 I C 2.333 178.455 176.117 0.009 0.000 1.070 134 I CA 1.697 62.940 61.300 -0.095 0.000 1.327 134 I CB -0.919 36.712 38.000 -0.616 0.000 1.034 134 I HN 0.227 nan 8.210 nan 0.000 0.405 135 T N -0.510 114.023 114.554 -0.034 0.000 2.720 135 T HA -0.215 3.821 4.350 -0.522 0.000 0.268 135 T C 2.124 176.845 174.700 0.035 0.000 1.037 135 T CA 1.837 63.945 62.100 0.012 0.000 1.144 135 T CB -0.513 68.355 68.868 -0.000 0.000 0.864 135 T HN 0.513 nan 8.240 nan 0.000 0.444 136 S N 0.902 116.618 115.700 0.026 0.000 2.355 136 S HA -0.154 4.002 4.470 -0.522 0.000 0.222 136 S C 1.736 176.359 174.600 0.037 0.000 1.031 136 S CA 1.417 59.636 58.200 0.030 0.000 0.993 136 S CB -0.497 62.713 63.200 0.017 0.000 0.859 136 S HN 0.367 nan 8.310 nan 0.000 0.453 137 D N 1.439 121.864 120.400 0.042 0.000 2.144 137 D HA -0.034 4.292 4.640 -0.522 0.000 0.199 137 D C 1.950 178.216 176.300 -0.057 0.000 0.984 137 D CA 0.935 54.933 54.000 -0.003 0.000 0.834 137 D CB -0.439 40.445 40.800 0.140 0.000 0.955 137 D HN 0.399 nan 8.370 nan 0.000 0.465 138 L N 0.468 121.720 121.223 0.048 0.000 2.141 138 L HA -0.128 3.899 4.340 -0.522 0.000 0.209 138 L C 2.324 179.251 176.870 0.095 0.000 1.094 138 L CA 1.011 55.912 54.840 0.102 0.000 0.763 138 L CB -0.221 41.956 42.059 0.196 0.000 0.908 138 L HN 0.005 nan 8.230 nan 0.000 0.437 139 K N -1.065 119.377 120.400 0.071 0.000 2.025 139 K HA -0.201 3.805 4.320 -0.522 0.000 0.207 139 K C 2.155 178.767 176.600 0.020 0.000 1.049 139 K CA 1.012 57.334 56.287 0.058 0.000 0.933 139 K CB -0.368 32.160 32.500 0.047 0.000 0.714 139 K HN 0.339 nan 8.250 nan 0.000 0.438 140 H N 1.423 120.442 119.070 -0.085 0.000 2.387 140 H HA -0.085 4.157 4.556 -0.522 0.000 0.299 140 H C 1.878 177.086 175.328 -0.199 0.000 1.099 140 H CA 1.441 57.416 56.048 -0.123 0.000 1.315 140 H CB 0.086 29.770 29.762 -0.130 0.000 1.380 140 H HN 0.110 nan 8.280 nan 0.000 0.513 141 L N -0.943 120.171 121.223 -0.181 0.000 2.209 141 L HA -0.106 3.920 4.340 -0.522 0.000 0.207 141 L C 1.408 177.891 176.870 -0.644 0.000 1.094 141 L CA 0.721 55.261 54.840 -0.500 0.000 0.790 141 L CB -0.155 41.378 42.059 -0.877 0.000 0.932 141 L HN 0.199 nan 8.230 nan 0.000 0.447 142 Y N -2.080 118.219 120.300 -0.001 0.000 2.527 142 Y HA 0.105 4.340 4.550 -0.525 0.000 0.247 142 Y C 1.705 177.627 175.900 0.037 0.000 1.138 142 Y CA -0.796 57.338 58.100 0.055 0.000 1.228 142 Y CB -0.103 38.425 38.460 0.112 0.000 1.252 142 Y HN -0.008 nan 8.280 nan 0.000 0.531 143 D N 1.402 121.857 120.400 0.092 0.000 2.116 143 D HA -0.158 4.168 4.640 -0.522 0.000 0.193 143 D C 0.465 176.790 176.300 0.042 0.000 0.998 143 D CA 1.682 55.717 54.000 0.057 0.000 0.836 143 D CB 0.053 40.855 40.800 0.003 0.000 0.951 143 D HN 0.241 nan 8.370 nan 0.000 0.449 144 K N 0.453 120.853 120.400 0.000 0.000 3.022 144 K HA 0.238 4.244 4.320 -0.522 0.000 0.178 144 K C -0.329 176.247 176.600 -0.039 0.000 1.089 144 K CA -0.481 55.798 56.287 -0.014 0.000 0.916 144 K CB 1.437 33.915 32.500 -0.037 0.000 1.159 144 K HN -0.156 nan 8.250 nan 0.000 0.592 145 R N 0.255 120.741 120.500 -0.023 0.000 2.573 145 R HA 0.311 4.338 4.340 -0.522 0.000 0.272 145 R C 1.142 177.317 176.300 -0.210 0.000 1.009 145 R CA -0.169 55.836 56.100 -0.159 0.000 1.059 145 R CB 1.414 31.587 30.300 -0.213 0.000 1.112 145 R HN 0.406 nan 8.270 nan 0.000 0.517 146 T N -4.209 110.140 114.554 -0.340 0.000 3.010 146 T HA 0.058 4.095 4.350 -0.522 0.000 0.252 146 T C 0.724 175.213 174.700 -0.351 0.000 0.963 146 T CA 0.102 62.061 62.100 -0.235 0.000 0.952 146 T CB 0.345 69.136 68.868 -0.128 0.000 1.182 146 T HN 0.584 nan 8.240 nan 0.000 0.495 147 T N 0.348 114.556 114.554 -0.577 0.000 2.893 147 T HA 0.735 4.772 4.350 -0.522 0.000 0.291 147 T C -1.697 172.403 174.700 -1.001 0.000 1.028 147 T CA -0.863 60.891 62.100 -0.576 0.000 0.995 147 T CB 1.621 70.237 68.868 -0.420 0.000 1.051 147 T HN 0.128 nan 8.240 nan 0.000 0.470 148 F N 1.996 121.733 119.950 -0.355 0.000 2.532 148 F HA 0.740 4.953 4.527 -0.522 0.000 0.321 148 F C -0.426 175.233 175.800 -0.235 0.000 1.089 148 F CA -1.213 56.594 58.000 -0.321 0.000 0.926 148 F CB 1.522 40.377 39.000 -0.242 0.000 1.168 148 F HN 0.535 nan 8.300 nan 0.000 0.459 149 F N -0.211 119.998 119.950 0.432 0.000 2.525 149 F HA 0.594 4.806 4.527 -0.524 0.000 0.346 149 F C 1.561 177.733 175.800 0.620 0.000 1.072 149 F CA -0.715 57.566 58.000 0.468 0.000 1.033 149 F CB 0.067 39.201 39.000 0.224 0.000 1.324 149 F HN 0.579 nan 8.300 nan 0.000 0.491 150 G N 0.381 109.677 108.800 0.826 0.000 2.553 150 G HA2 -0.321 3.326 3.960 -0.522 0.000 0.218 150 G HA3 -0.321 3.326 3.960 -0.522 0.000 0.218 150 G C 1.579 176.757 174.900 0.465 0.000 1.195 150 G CA 1.441 46.897 45.100 0.594 0.000 0.779 150 G HN 0.602 nan 8.290 nan 0.000 0.577 151 I N 1.449 122.249 120.570 0.384 0.000 2.290 151 I HA -0.210 3.646 4.170 -0.522 0.000 0.253 151 I C 2.004 178.318 176.117 0.328 0.000 1.112 151 I CA 1.663 63.144 61.300 0.301 0.000 1.377 151 I CB -0.275 37.869 38.000 0.240 0.000 1.060 151 I HN 0.165 nan 8.210 nan 0.000 0.428 152 D N -0.644 119.979 120.400 0.372 0.000 2.117 152 D HA -0.209 4.118 4.640 -0.522 0.000 0.198 152 D C 2.076 178.418 176.300 0.069 0.000 0.982 152 D CA 1.650 55.824 54.000 0.290 0.000 0.828 152 D CB -0.337 40.647 40.800 0.307 0.000 0.967 152 D HN 0.460 nan 8.370 nan 0.000 0.464 153 Y N 1.290 121.680 120.300 0.149 0.000 2.421 153 Y HA -0.062 4.174 4.550 -0.525 0.000 0.292 153 Y C 2.416 178.370 175.900 0.089 0.000 1.136 153 Y CA 0.638 58.775 58.100 0.061 0.000 1.255 153 Y CB -0.092 38.362 38.460 -0.011 0.000 0.991 153 Y HN 0.009 nan 8.280 nan 0.000 0.552 154 E N 0.498 120.852 120.200 0.257 0.000 2.072 154 E HA -0.140 3.897 4.350 -0.522 0.000 0.190 154 E C 2.003 178.708 176.600 0.176 0.000 0.982 154 E CA 0.880 57.396 56.400 0.194 0.000 0.803 154 E CB -0.155 29.658 29.700 0.188 0.000 0.755 154 E HN 0.453 nan 8.360 nan 0.000 0.453 155 I N 0.437 121.143 120.570 0.227 0.000 2.179 155 I HA -0.260 3.596 4.170 -0.522 0.000 0.242 155 I C 2.302 178.540 176.117 0.201 0.000 1.088 155 I CA 0.713 62.179 61.300 0.277 0.000 1.357 155 I CB -0.133 38.151 38.000 0.474 0.000 1.051 155 I HN 0.064 nan 8.210 nan 0.000 0.409 156 V N -0.186 119.803 119.914 0.125 0.000 2.332 156 V HA -0.309 3.497 4.120 -0.522 0.000 0.248 156 V C 2.551 178.684 176.094 0.064 0.000 1.055 156 V CA 2.228 64.559 62.300 0.052 0.000 1.038 156 V CB -0.608 31.202 31.823 -0.023 0.000 0.651 156 V HN 0.439 nan 8.190 nan 0.000 0.450 157 S N -0.343 115.405 115.700 0.079 0.000 2.423 157 S HA -0.181 3.975 4.470 -0.522 0.000 0.231 157 S C 1.740 176.362 174.600 0.038 0.000 1.014 157 S CA 1.980 60.209 58.200 0.050 0.000 0.965 157 S CB -0.494 62.742 63.200 0.060 0.000 0.785 157 S HN 0.770 nan 8.310 nan 0.000 0.495 158 N N 0.521 119.256 118.700 0.058 0.000 2.148 158 N HA 0.111 4.537 4.740 -0.522 0.000 0.186 158 N C 1.741 177.275 175.510 0.041 0.000 1.031 158 N CA 1.192 54.261 53.050 0.031 0.000 0.848 158 N CB -0.206 38.303 38.487 0.035 0.000 1.005 158 N HN 0.264 nan 8.380 nan 0.000 0.427 159 L N 1.245 122.526 121.223 0.096 0.000 2.043 159 L HA -0.207 3.820 4.340 -0.522 0.000 0.212 159 L C 2.147 179.075 176.870 0.097 0.000 1.075 159 L CA 1.071 55.990 54.840 0.132 0.000 0.752 159 L CB -0.637 41.525 42.059 0.172 0.000 0.891 159 L HN 0.267 nan 8.230 nan 0.000 0.432 160 L N 0.007 121.268 121.223 0.063 0.000 2.263 160 L HA -0.242 3.785 4.340 -0.522 0.000 0.216 160 L C 1.993 178.900 176.870 0.062 0.000 1.111 160 L CA 1.291 56.166 54.840 0.059 0.000 0.773 160 L CB -0.491 41.593 42.059 0.042 0.000 0.906 160 L HN 0.402 nan 8.230 nan 0.000 0.439 161 N N -0.808 117.915 118.700 0.039 0.000 2.280 161 N HA -0.052 4.374 4.740 -0.522 0.000 0.192 161 N C 0.867 176.398 175.510 0.035 0.000 1.109 161 N CA 0.617 53.678 53.050 0.019 0.000 0.855 161 N CB 0.614 39.085 38.487 -0.026 0.000 0.974 161 N HN 0.180 nan 8.380 nan 0.000 0.482 162 V N -3.113 116.843 119.914 0.070 0.000 3.337 162 V HA 0.502 4.309 4.120 -0.522 0.000 0.307 162 V C -0.493 175.771 176.094 0.282 0.000 1.505 162 V CA -0.405 61.961 62.300 0.109 0.000 1.072 162 V CB 0.033 31.767 31.823 -0.149 0.000 0.929 162 V HN -0.072 nan 8.190 nan 0.000 0.455 163 L N 0.988 122.345 121.223 0.224 0.000 2.424 163 L HA 0.842 4.868 4.340 -0.522 0.000 0.258 163 L C -2.766 174.192 176.870 0.146 0.000 0.995 163 L CA -1.724 53.253 54.840 0.227 0.000 0.821 163 L CB 2.465 44.658 42.059 0.224 0.000 1.383 163 L HN -0.066 nan 8.230 nan 0.000 0.410 164 P HA 0.065 nan 4.420 nan 0.000 0.268 164 P C 0.084 177.448 177.300 0.106 0.000 1.205 164 P CA 0.065 63.234 63.100 0.115 0.000 0.771 164 P CB 0.258 32.015 31.700 0.095 0.000 0.858 165 Y N 2.964 123.296 120.300 0.054 0.000 2.181 165 Y HA -0.339 3.895 4.550 -0.526 0.000 0.284 165 Y C 2.199 178.132 175.900 0.054 0.000 1.179 165 Y CA 2.078 60.209 58.100 0.053 0.000 1.179 165 Y CB -0.316 38.173 38.460 0.050 0.000 0.973 165 Y HN 0.361 nan 8.280 nan 0.000 0.519 166 E N 0.537 120.780 120.200 0.071 0.000 2.086 166 E HA -0.251 3.786 4.350 -0.522 0.000 0.200 166 E C 1.964 178.515 176.600 -0.081 0.000 1.012 166 E CA 2.264 58.676 56.400 0.019 0.000 0.812 166 E CB -0.211 29.532 29.700 0.072 0.000 0.743 166 E HN 0.710 nan 8.360 nan 0.000 0.453 167 E N -1.175 118.992 120.200 -0.055 0.000 2.299 167 E HA -0.044 3.993 4.350 -0.522 0.000 0.193 167 E C 1.914 178.467 176.600 -0.079 0.000 0.998 167 E CA 0.679 57.054 56.400 -0.042 0.000 0.851 167 E CB 0.352 30.059 29.700 0.012 0.000 0.795 167 E HN 0.118 nan 8.360 nan 0.000 0.492 168 V N 1.081 120.903 119.914 -0.153 0.000 2.535 168 V HA -0.211 3.595 4.120 -0.522 0.000 0.246 168 V C 2.486 178.432 176.094 -0.247 0.000 1.045 168 V CA 1.537 63.741 62.300 -0.160 0.000 1.058 168 V CB -0.394 31.344 31.823 -0.141 0.000 0.689 168 V HN 0.334 nan 8.190 nan 0.000 0.461 169 S N 2.292 117.711 115.700 -0.468 0.000 2.381 169 S HA -0.323 3.833 4.470 -0.522 0.000 0.230 169 S C 2.133 176.635 174.600 -0.164 0.000 1.052 169 S CA 2.316 60.279 58.200 -0.394 0.000 1.068 169 S CB -1.065 61.835 63.200 -0.499 0.000 0.918 169 S HN 0.760 nan 8.310 nan 0.000 0.448 170 S N 1.814 117.434 115.700 -0.134 0.000 2.423 170 S HA 0.103 4.260 4.470 -0.522 0.000 0.231 170 S C 1.833 176.387 174.600 -0.076 0.000 1.014 170 S CA 1.036 59.187 58.200 -0.081 0.000 0.965 170 S CB -0.851 62.318 63.200 -0.051 0.000 0.785 170 S HN 0.653 nan 8.310 nan 0.000 0.495 171 I N 0.957 121.463 120.570 -0.107 0.000 2.716 171 I HA 0.030 3.886 4.170 -0.522 0.000 0.259 171 I C 2.083 178.059 176.117 -0.234 0.000 1.172 171 I CA 0.713 61.911 61.300 -0.169 0.000 1.478 171 I CB -0.275 37.587 38.000 -0.229 0.000 1.104 171 I HN 0.287 nan 8.210 nan 0.000 0.439 172 I N 0.596 121.088 120.570 -0.131 0.000 2.286 172 I HA -0.192 3.665 4.170 -0.522 0.000 0.245 172 I C 2.366 178.540 176.117 0.095 0.000 1.104 172 I CA 0.816 62.105 61.300 -0.018 0.000 1.397 172 I CB -0.415 37.663 38.000 0.130 0.000 1.072 172 I HN 0.099 nan 8.210 nan 0.000 0.417 173 K N 0.589 121.020 120.400 0.052 0.000 2.113 173 K HA -0.082 3.925 4.320 -0.522 0.000 0.208 173 K C -1.183 175.479 176.600 0.105 0.000 1.047 173 K CA 1.059 57.392 56.287 0.076 0.000 0.928 173 K CB -1.842 30.618 32.500 -0.066 0.000 0.716 173 K HN 0.352 nan 8.250 nan 0.000 0.446 177 P HA 0.387 nan 4.420 nan 0.000 0.276 177 P C -0.807 176.612 177.300 0.198 0.000 1.244 177 P CA -0.220 63.016 63.100 0.226 0.000 0.801 177 P CB 1.203 32.882 31.700 -0.033 0.000 1.006 178 I N 2.037 122.760 120.570 0.255 0.000 2.396 178 I HA 0.023 3.880 4.170 -0.522 0.000 0.292 178 I C 1.496 177.743 176.117 0.217 0.000 0.999 178 I CA -0.366 61.037 61.300 0.171 0.000 1.310 178 I CB 1.413 39.464 38.000 0.085 0.000 1.404 178 I HN 0.236 nan 8.210 nan 0.000 0.496 179 V N 1.241 121.233 119.914 0.130 0.000 3.635 179 V HA 0.321 4.128 4.120 -0.522 0.000 0.266 179 V C -0.079 175.993 176.094 -0.037 0.000 1.316 179 V CA 0.186 62.540 62.300 0.090 0.000 1.060 179 V CB -0.073 31.802 31.823 0.087 0.000 0.820 179 V HN 0.720 nan 8.190 nan 0.000 0.447 180 D N -0.099 120.226 120.400 -0.125 0.000 2.552 180 D HA 0.634 4.960 4.640 -0.522 0.000 0.239 180 D C -0.805 175.207 176.300 -0.480 0.000 1.139 180 D CA -0.362 53.438 54.000 -0.333 0.000 0.914 180 D CB 1.815 42.328 40.800 -0.479 0.000 1.461 180 D HN 0.092 nan 8.370 nan 0.000 0.462 181 S N -0.360 115.011 115.700 -0.548 0.000 2.549 181 S HA 0.644 4.801 4.470 -0.522 0.000 0.297 181 S C -1.386 172.803 174.600 -0.684 0.000 1.115 181 S CA -0.661 57.296 58.200 -0.406 0.000 1.059 181 S CB 0.290 63.388 63.200 -0.169 0.000 1.046 181 S HN 0.398 nan 8.310 nan 0.000 0.506 182 F N 2.531 122.422 119.950 -0.098 0.000 2.623 182 F HA 0.550 4.763 4.527 -0.523 0.000 0.361 182 F C 0.781 176.555 175.800 -0.044 0.000 1.469 182 F CA 0.060 57.945 58.000 -0.192 0.000 1.126 182 F CB 0.818 39.491 39.000 -0.546 0.000 1.221 182 F HN 0.971 nan 8.300 nan 0.000 0.536 183 G N 0.633 109.497 108.800 0.106 0.000 2.719 183 G HA2 -0.207 3.440 3.960 -0.522 0.000 0.686 183 G HA3 -0.207 3.440 3.960 -0.522 0.000 0.686 183 G C 0.643 175.582 174.900 0.066 0.000 1.201 183 G CA -0.871 44.249 45.100 0.035 0.000 0.768 183 G HN 0.314 nan 8.290 nan 0.000 0.629 184 K N 0.139 120.535 120.400 -0.007 0.000 2.293 184 K HA -0.163 3.843 4.320 -0.522 0.000 0.204 184 K C 1.683 178.309 176.600 0.042 0.000 1.045 184 K CA 1.904 58.196 56.287 0.008 0.000 0.933 184 K CB -0.045 32.439 32.500 -0.027 0.000 0.736 184 K HN 0.543 nan 8.250 nan 0.000 0.463 185 D N -0.050 120.387 120.400 0.062 0.000 2.085 185 D HA -0.145 4.182 4.640 -0.522 0.000 0.199 185 D C 1.686 178.079 176.300 0.155 0.000 0.981 185 D CA 0.941 54.998 54.000 0.095 0.000 0.834 185 D CB -0.469 40.389 40.800 0.097 0.000 0.992 185 D HN 0.177 nan 8.370 nan 0.000 0.457 186 Y N 1.843 122.190 120.300 0.080 0.000 2.165 186 Y HA -0.236 4.001 4.550 -0.521 0.000 0.286 186 Y C 1.644 177.566 175.900 0.037 0.000 1.155 186 Y CA 1.750 59.911 58.100 0.103 0.000 1.164 186 Y CB -0.077 38.496 38.460 0.189 0.000 0.978 186 Y HN -0.133 nan 8.280 nan 0.000 0.513 187 D N 0.376 120.871 120.400 0.158 0.000 2.133 187 D HA -0.244 4.082 4.640 -0.522 0.000 0.195 187 D C 2.315 178.612 176.300 -0.005 0.000 0.997 187 D CA 1.463 55.486 54.000 0.040 0.000 0.840 187 D CB -0.518 40.317 40.800 0.058 0.000 0.947 187 D HN 0.434 nan 8.370 nan 0.000 0.452 188 L N 0.624 121.867 121.223 0.034 0.000 2.027 188 L HA -0.156 3.871 4.340 -0.522 0.000 0.206 188 L C 2.063 178.991 176.870 0.096 0.000 1.074 188 L CA 1.358 56.246 54.840 0.081 0.000 0.745 188 L CB -0.528 41.567 42.059 0.058 0.000 0.898 188 L HN 0.085 nan 8.230 nan 0.000 0.433 189 T N 1.244 115.804 114.554 0.011 0.000 2.622 189 T HA -0.260 3.777 4.350 -0.522 0.000 0.266 189 T C 1.852 176.503 174.700 -0.082 0.000 1.047 189 T CA 2.099 64.202 62.100 0.004 0.000 1.159 189 T CB -0.634 68.238 68.868 0.007 0.000 0.863 189 T HN 0.566 nan 8.240 nan 0.000 0.422 190 I N 0.505 120.831 120.570 -0.406 0.000 2.399 190 I HA -0.265 3.591 4.170 -0.522 0.000 0.254 190 I C 2.230 178.335 176.117 -0.019 0.000 1.146 190 I CA 1.639 62.638 61.300 -0.503 0.000 1.412 190 I CB -0.722 36.768 38.000 -0.850 0.000 1.076 190 I HN 0.276 nan 8.210 nan 0.000 0.432 191 Q N 0.906 120.742 119.800 0.060 0.000 2.212 191 Q HA -0.052 3.974 4.340 -0.522 0.000 0.199 191 Q C 2.178 178.155 176.000 -0.039 0.000 0.950 191 Q CA 1.700 57.604 55.803 0.169 0.000 0.863 191 Q CB -0.102 28.877 28.738 0.403 0.000 0.944 191 Q HN 0.549 nan 8.270 nan 0.000 0.465 192 T N 0.852 115.423 114.554 0.028 0.000 2.821 192 T HA -0.095 3.942 4.350 -0.522 0.000 0.267 192 T C 2.080 176.700 174.700 -0.133 0.000 1.046 192 T CA 1.106 63.136 62.100 -0.118 0.000 1.139 192 T CB -0.132 68.802 68.868 0.110 0.000 0.871 192 T HN 0.049 nan 8.240 nan 0.000 0.454 193 V N 1.891 121.803 119.914 -0.002 0.000 2.287 193 V HA -0.161 3.646 4.120 -0.522 0.000 0.248 193 V C 2.501 178.491 176.094 -0.174 0.000 1.053 193 V CA 1.551 63.857 62.300 0.009 0.000 1.027 193 V CB -0.871 31.096 31.823 0.240 0.000 0.646 193 V HN 0.447 nan 8.190 nan 0.000 0.447 194 L N -0.176 120.935 121.223 -0.186 0.000 1.989 194 L HA -0.188 3.839 4.340 -0.522 0.000 0.211 194 L C 2.709 179.333 176.870 -0.409 0.000 1.071 194 L CA 1.860 56.503 54.840 -0.329 0.000 0.749 194 L CB -0.841 41.120 42.059 -0.164 0.000 0.890 194 L HN 0.273 nan 8.230 nan 0.000 0.431 195 K N 0.438 120.568 120.400 -0.451 0.000 2.097 195 K HA -0.167 3.839 4.320 -0.522 0.000 0.206 195 K C 1.784 178.173 176.600 -0.351 0.000 1.049 195 K CA 1.438 57.431 56.287 -0.491 0.000 0.933 195 K CB -0.109 31.927 32.500 -0.774 0.000 0.717 195 K HN 0.345 nan 8.250 nan 0.000 0.442 196 N N 0.735 119.251 118.700 -0.307 0.000 2.173 196 N HA -0.076 4.351 4.740 -0.522 0.000 0.184 196 N C 1.782 177.161 175.510 -0.219 0.000 1.025 196 N CA 1.255 54.180 53.050 -0.209 0.000 0.852 196 N CB -0.444 37.958 38.487 -0.142 0.000 0.998 196 N HN 0.211 nan 8.380 nan 0.000 0.427 197 A N 1.633 124.246 122.820 -0.344 0.000 1.851 197 A HA -0.137 3.870 4.320 -0.522 0.000 0.216 197 A C 2.227 179.536 177.584 -0.458 0.000 1.195 197 A CA 1.295 53.035 52.037 -0.495 0.000 0.622 197 A CB -0.997 17.292 19.000 -1.185 0.000 0.831 197 A HN 0.242 nan 8.150 nan 0.000 0.444 198 L N -0.132 120.803 121.223 -0.480 0.000 2.043 198 L HA -0.157 3.870 4.340 -0.522 0.000 0.212 198 L C 2.415 179.230 176.870 -0.091 0.000 1.075 198 L CA 2.913 57.669 54.840 -0.140 0.000 0.752 198 L CB -1.229 40.755 42.059 -0.126 0.000 0.891 198 L HN 0.394 nan 8.230 nan 0.000 0.432 199 T N -0.159 114.320 114.554 -0.125 0.000 2.788 199 T HA -0.137 3.899 4.350 -0.522 0.000 0.268 199 T C 1.960 176.625 174.700 -0.059 0.000 1.044 199 T CA 1.913 63.972 62.100 -0.070 0.000 1.139 199 T CB -0.284 68.535 68.868 -0.081 0.000 0.867 199 T HN 0.353 nan 8.240 nan 0.000 0.454 200 I N 0.903 121.422 120.570 -0.084 0.000 2.233 200 I HA -0.143 3.714 4.170 -0.522 0.000 0.243 200 I C 2.671 178.701 176.117 -0.144 0.000 1.093 200 I CA 0.826 62.077 61.300 -0.083 0.000 1.380 200 I CB -0.348 37.629 38.000 -0.039 0.000 1.067 200 I HN 0.176 nan 8.210 nan 0.000 0.413 201 S N 0.894 116.484 115.700 -0.182 0.000 2.365 201 S HA -0.110 4.046 4.470 -0.522 0.000 0.225 201 S C 1.246 175.806 174.600 -0.066 0.000 1.039 201 S CA 0.754 58.850 58.200 -0.174 0.000 1.033 201 S CB -0.289 62.902 63.200 -0.015 0.000 0.887 201 S HN 0.125 nan 8.310 nan 0.000 0.447 205 R N 0.851 121.331 120.500 -0.033 0.000 3.722 205 R HA -0.203 3.823 4.340 -0.522 0.000 0.284 205 R C -0.343 175.944 176.300 -0.021 0.000 1.165 205 R CA 0.667 56.753 56.100 -0.025 0.000 0.779 205 R CB -1.428 28.850 30.300 -0.036 0.000 1.179 205 R HN 0.163 nan 8.270 nan 0.000 0.491 206 N N 1.290 119.970 118.700 -0.033 0.000 2.807 206 N HA 0.036 4.462 4.740 -0.522 0.000 0.259 206 N C 1.147 176.666 175.510 0.014 0.000 1.149 206 N CA -0.020 53.010 53.050 -0.033 0.000 1.042 206 N CB 0.253 38.681 38.487 -0.098 0.000 1.367 206 N HN 0.375 nan 8.380 nan 0.000 0.516 207 L N 1.264 122.523 121.223 0.061 0.000 2.201 207 L HA -0.100 3.927 4.340 -0.522 0.000 0.212 207 L C 2.308 179.284 176.870 0.176 0.000 1.105 207 L CA 0.811 55.763 54.840 0.188 0.000 0.775 207 L CB -0.216 41.934 42.059 0.153 0.000 0.913 207 L HN 0.413 nan 8.230 nan 0.000 0.440 208 K N 0.286 120.729 120.400 0.071 0.000 2.057 208 K HA -0.159 3.848 4.320 -0.522 0.000 0.206 208 K C 2.069 178.653 176.600 -0.027 0.000 1.050 208 K CA 1.062 57.367 56.287 0.030 0.000 0.935 208 K CB 0.193 32.694 32.500 0.000 0.000 0.715 208 K HN 0.220 nan 8.250 nan 0.000 0.439 209 E N 0.355 120.525 120.200 -0.049 0.000 2.028 209 E HA -0.145 3.892 4.350 -0.522 0.000 0.191 209 E C 2.012 178.527 176.600 -0.141 0.000 0.988 209 E CA 1.109 57.428 56.400 -0.135 0.000 0.799 209 E CB -0.298 29.371 29.700 -0.052 0.000 0.755 209 E HN 0.387 nan 8.360 nan 0.000 0.447 210 A N 1.449 124.272 122.820 0.005 0.000 1.948 210 A HA -0.289 3.718 4.320 -0.522 0.000 0.220 210 A C 2.160 179.647 177.584 -0.161 0.000 1.177 210 A CA 2.071 54.131 52.037 0.038 0.000 0.636 210 A CB -0.655 18.396 19.000 0.085 0.000 0.815 210 A HN 0.289 nan 8.150 nan 0.000 0.449 211 Q N -2.112 117.544 119.800 -0.239 0.000 2.119 211 Q HA -0.207 3.820 4.340 -0.522 0.000 0.201 211 Q C 1.905 177.794 176.000 -0.185 0.000 0.972 211 Q CA 1.744 57.333 55.803 -0.357 0.000 0.847 211 Q CB -0.289 28.337 28.738 -0.187 0.000 0.903 211 Q HN 0.824 nan 8.270 nan 0.000 0.433 212 Y N -0.223 119.898 120.300 -0.299 0.000 2.200 212 Y HA -0.266 3.970 4.550 -0.524 0.000 0.290 212 Y C 1.310 177.032 175.900 -0.295 0.000 1.137 212 Y CA 1.664 59.569 58.100 -0.324 0.000 1.163 212 Y CB -0.325 37.862 38.460 -0.455 0.000 0.988 212 Y HN 0.145 nan 8.280 nan 0.000 0.518 213 Y N 0.084 120.282 120.300 -0.170 0.000 2.163 213 Y HA -0.185 4.054 4.550 -0.518 0.000 0.288 213 Y C 2.520 178.284 175.900 -0.228 0.000 1.136 213 Y CA 1.413 59.340 58.100 -0.289 0.000 1.147 213 Y CB -0.964 37.409 38.460 -0.145 0.000 0.987 213 Y HN 0.111 nan 8.280 nan 0.000 0.509 214 I N 0.244 120.788 120.570 -0.044 0.000 2.194 214 I HA -0.390 3.466 4.170 -0.522 0.000 0.246 214 I C 1.836 177.946 176.117 -0.013 0.000 1.093 214 I CA 1.876 63.146 61.300 -0.050 0.000 1.355 214 I CB -0.510 37.386 38.000 -0.173 0.000 1.046 214 I HN 0.347 nan 8.210 nan 0.000 0.413 215 N N -0.193 118.448 118.700 -0.099 0.000 2.142 215 N HA -0.179 4.247 4.740 -0.522 0.000 0.186 215 N C 1.888 177.355 175.510 -0.071 0.000 1.023 215 N CA 0.628 53.631 53.050 -0.080 0.000 0.852 215 N CB 0.033 38.456 38.487 -0.106 0.000 0.998 215 N HN 0.306 nan 8.380 nan 0.000 0.424 216 Q N 0.422 120.105 119.800 -0.195 0.000 2.084 216 Q HA -0.139 3.888 4.340 -0.522 0.000 0.202 216 Q C 1.804 177.831 176.000 0.044 0.000 0.978 216 Q CA 1.110 56.821 55.803 -0.154 0.000 0.844 216 Q CB -0.485 27.975 28.738 -0.464 0.000 0.898 216 Q HN 0.398 nan 8.270 nan 0.000 0.426 217 F N 2.255 122.149 119.950 -0.095 0.000 2.102 217 F HA -0.171 4.044 4.527 -0.520 0.000 0.298 217 F C 2.022 177.811 175.800 -0.018 0.000 1.105 217 F CA 1.347 59.320 58.000 -0.045 0.000 1.239 217 F CB 0.040 39.007 39.000 -0.055 0.000 0.991 217 F HN 0.018 nan 8.300 nan 0.000 0.474 218 E N -0.593 119.599 120.200 -0.014 0.000 2.118 218 E HA -0.290 3.746 4.350 -0.522 0.000 0.195 218 E C 2.084 178.617 176.600 -0.111 0.000 0.992 218 E CA 1.607 57.949 56.400 -0.097 0.000 0.804 218 E CB -0.910 28.795 29.700 0.009 0.000 0.741 218 E HN 0.635 nan 8.360 nan 0.000 0.458 219 H N 0.762 119.762 119.070 -0.116 0.000 2.421 219 H HA 0.005 4.247 4.556 -0.523 0.000 0.298 219 H C 2.069 177.329 175.328 -0.114 0.000 1.087 219 H CA 1.153 57.147 56.048 -0.090 0.000 1.330 219 H CB -0.281 29.449 29.762 -0.052 0.000 1.388 219 H HN 0.050 nan 8.280 nan 0.000 0.526 220 L N 0.196 121.212 121.223 -0.344 0.000 2.083 220 L HA -0.164 3.863 4.340 -0.522 0.000 0.209 220 L C 2.282 178.925 176.870 -0.378 0.000 1.083 220 L CA 1.509 56.120 54.840 -0.381 0.000 0.752 220 L CB -0.360 41.525 42.059 -0.289 0.000 0.899 220 L HN 0.297 nan 8.230 nan 0.000 0.433 221 K N -0.367 119.803 120.400 -0.383 0.000 2.360 221 K HA -0.128 3.879 4.320 -0.522 0.000 0.201 221 K C 1.811 178.281 176.600 -0.218 0.000 1.046 221 K CA 1.650 57.763 56.287 -0.290 0.000 0.945 221 K CB -0.205 32.136 32.500 -0.265 0.000 0.750 221 K HN 0.467 nan 8.250 nan 0.000 0.464 222 T N -1.645 112.758 114.554 -0.252 0.000 3.107 222 T HA 0.188 4.224 4.350 -0.522 0.000 0.249 222 T C 0.671 175.251 174.700 -0.200 0.000 1.096 222 T CA -0.235 61.751 62.100 -0.190 0.000 1.012 222 T CB -0.142 68.636 68.868 -0.150 0.000 0.977 222 T HN -0.040 nan 8.240 nan 0.000 0.527 223 I N 2.629 123.049 120.570 -0.250 0.000 2.379 223 I HA 0.196 4.053 4.170 -0.522 0.000 0.290 223 I C 0.552 176.586 176.117 -0.139 0.000 1.063 223 I CA -0.713 60.467 61.300 -0.199 0.000 1.351 223 I CB 0.857 38.725 38.000 -0.219 0.000 1.410 223 I HN 0.139 nan 8.210 nan 0.000 0.505 224 K N 7.678 128.013 120.400 -0.108 0.000 2.430 224 K HA -0.062 3.945 4.320 -0.522 0.000 0.280 224 K C 0.328 176.877 176.600 -0.086 0.000 1.063 224 K CA 0.504 56.741 56.287 -0.084 0.000 1.071 224 K CB 0.123 32.584 32.500 -0.066 0.000 0.899 224 K HN 0.721 nan 8.250 nan 0.000 0.473 225 N N 1.378 120.033 118.700 -0.075 0.000 2.976 225 N HA -0.221 4.206 4.740 -0.522 0.000 0.206 225 N C -0.048 175.421 175.510 -0.069 0.000 0.910 225 N CA 0.758 53.769 53.050 -0.065 0.000 1.030 225 N CB -1.240 37.208 38.487 -0.065 0.000 1.019 225 N HN 0.546 nan 8.380 nan 0.000 0.577 226 I N 1.667 122.185 120.570 -0.087 0.000 2.892 226 I HA 0.046 3.903 4.170 -0.522 0.000 0.287 226 I C 0.661 176.739 176.117 -0.065 0.000 1.205 226 I CA 0.756 62.008 61.300 -0.081 0.000 1.409 226 I CB 0.780 38.710 38.000 -0.117 0.000 1.367 226 I HN 0.126 nan 8.210 nan 0.000 0.597 227 S N 7.436 123.109 115.700 -0.044 0.000 2.532 227 S HA 0.462 4.618 4.470 -0.522 0.000 0.256 227 S C -0.485 174.102 174.600 -0.022 0.000 1.298 227 S CA -0.851 57.328 58.200 -0.035 0.000 1.166 227 S CB -0.304 62.882 63.200 -0.024 0.000 1.022 227 S HN 0.370 nan 8.310 nan 0.000 0.480 228 I N 4.434 124.982 120.570 -0.036 0.000 2.556 228 I HA 0.129 3.986 4.170 -0.522 0.000 0.284 228 I C 1.006 177.152 176.117 0.049 0.000 1.114 228 I CA -0.181 61.124 61.300 0.009 0.000 1.418 228 I CB 0.041 38.003 38.000 -0.063 0.000 1.394 228 I HN 0.597 nan 8.210 nan 0.000 0.552 229 N N 4.756 123.530 118.700 0.124 0.000 2.452 229 N HA 0.031 4.457 4.740 -0.522 0.000 0.266 229 N C 1.169 176.702 175.510 0.039 0.000 1.175 229 N CA 0.432 53.491 53.050 0.014 0.000 0.945 229 N CB 1.497 39.888 38.487 -0.161 0.000 1.063 229 N HN 0.784 nan 8.380 nan 0.000 0.472 230 G N 3.400 112.126 108.800 -0.123 0.000 2.440 230 G HA2 -0.267 3.380 3.960 -0.522 0.000 0.218 230 G HA3 -0.267 3.380 3.960 -0.522 0.000 0.218 230 G C 0.862 175.680 174.900 -0.138 0.000 1.154 230 G CA 0.815 45.799 45.100 -0.194 0.000 0.767 230 G HN 0.682 nan 8.290 nan 0.000 0.552 231 Y N -0.586 119.747 120.300 0.055 0.000 2.314 231 Y HA 0.064 4.303 4.550 -0.519 0.000 0.293 231 Y C 2.547 178.634 175.900 0.312 0.000 1.129 231 Y CA 0.525 58.729 58.100 0.173 0.000 1.201 231 Y CB -0.606 37.937 38.460 0.139 0.000 0.999 231 Y HN 0.296 nan 8.280 nan 0.000 0.541 232 Y N -0.281 120.158 120.300 0.232 0.000 2.163 232 Y HA -0.284 3.951 4.550 -0.526 0.000 0.288 232 Y C 2.467 178.377 175.900 0.016 0.000 1.136 232 Y CA 0.590 58.740 58.100 0.082 0.000 1.147 232 Y CB -0.165 38.329 38.460 0.056 0.000 0.987 232 Y HN 0.096 nan 8.280 nan 0.000 0.509 233 D N 0.756 121.359 120.400 0.339 0.000 2.116 233 D HA -0.203 4.124 4.640 -0.522 0.000 0.193 233 D C 2.074 178.496 176.300 0.203 0.000 0.998 233 D CA 1.113 55.311 54.000 0.330 0.000 0.836 233 D CB -0.267 40.721 40.800 0.312 0.000 0.951 233 D HN 0.187 nan 8.370 nan 0.000 0.449 234 L N 1.131 122.474 121.223 0.200 0.000 2.017 234 L HA -0.105 3.921 4.340 -0.522 0.000 0.208 234 L C 2.339 179.403 176.870 0.323 0.000 1.073 234 L CA 1.816 56.768 54.840 0.186 0.000 0.745 234 L CB -0.581 41.498 42.059 0.033 0.000 0.894 234 L HN 0.076 nan 8.230 nan 0.000 0.432 235 E N -0.601 119.848 120.200 0.415 0.000 2.106 235 E HA -0.206 3.830 4.350 -0.522 0.000 0.192 235 E C 2.270 178.969 176.600 0.164 0.000 0.984 235 E CA 1.189 57.761 56.400 0.287 0.000 0.806 235 E CB -0.106 29.672 29.700 0.129 0.000 0.750 235 E HN 0.577 nan 8.360 nan 0.000 0.458 236 I N 1.232 121.805 120.570 0.005 0.000 2.546 236 I HA -0.207 3.649 4.170 -0.522 0.000 0.255 236 I C 2.172 178.287 176.117 -0.002 0.000 1.163 236 I CA 0.425 61.648 61.300 -0.128 0.000 1.457 236 I CB -0.203 37.485 38.000 -0.519 0.000 1.092 236 I HN 0.142 nan 8.210 nan 0.000 0.434 237 N N 0.265 119.016 118.700 0.085 0.000 2.300 237 N HA -0.200 4.227 4.740 -0.522 0.000 0.179 237 N C 1.895 177.464 175.510 0.099 0.000 1.016 237 N CA 1.085 54.194 53.050 0.099 0.000 0.876 237 N CB -0.036 38.522 38.487 0.118 0.000 0.979 237 N HN 0.406 nan 8.380 nan 0.000 0.432 238 Y N 1.695 122.022 120.300 0.046 0.000 2.242 238 Y HA -0.036 4.201 4.550 -0.522 0.000 0.291 238 Y C 2.101 178.005 175.900 0.007 0.000 1.137 238 Y CA 1.176 59.292 58.100 0.027 0.000 1.181 238 Y CB -0.478 38.008 38.460 0.043 0.000 0.989 238 Y HN -0.061 nan 8.280 nan 0.000 0.527 239 L N 0.639 121.825 121.223 -0.061 0.000 2.141 239 L HA -0.162 3.864 4.340 -0.522 0.000 0.209 239 L C 2.625 179.441 176.870 -0.090 0.000 1.094 239 L CA 1.674 56.430 54.840 -0.140 0.000 0.763 239 L CB -0.486 41.578 42.059 0.007 0.000 0.908 239 L HN 0.200 nan 8.230 nan 0.000 0.437 240 K N -0.506 119.874 120.400 -0.034 0.000 2.217 240 K HA -0.157 3.850 4.320 -0.522 0.000 0.202 240 K C 2.129 178.781 176.600 0.087 0.000 1.051 240 K CA 0.851 57.162 56.287 0.040 0.000 0.952 240 K CB 0.225 32.744 32.500 0.033 0.000 0.736 240 K HN 0.253 nan 8.250 nan 0.000 0.453 241 Q N 0.568 120.350 119.800 -0.030 0.000 2.049 241 Q HA -0.081 3.946 4.340 -0.522 0.000 0.198 241 Q C 2.135 178.110 176.000 -0.041 0.000 0.971 241 Q CA 0.847 56.628 55.803 -0.037 0.000 0.833 241 Q CB -0.062 28.610 28.738 -0.109 0.000 0.896 241 Q HN 0.344 nan 8.270 nan 0.000 0.434 242 I N 0.381 120.834 120.570 -0.195 0.000 2.286 242 I HA -0.272 3.585 4.170 -0.522 0.000 0.248 242 I C 2.316 178.478 176.117 0.074 0.000 1.115 242 I CA 1.185 62.420 61.300 -0.108 0.000 1.392 242 I CB -1.246 36.592 38.000 -0.270 0.000 1.065 242 I HN 0.190 nan 8.210 nan 0.000 0.418 243 Y N 2.061 122.336 120.300 -0.041 0.000 2.128 243 Y HA -0.294 3.942 4.550 -0.523 0.000 0.284 243 Y C 2.747 178.665 175.900 0.030 0.000 1.154 243 Y CA 1.992 60.089 58.100 -0.005 0.000 1.149 243 Y CB -0.462 37.989 38.460 -0.016 0.000 0.976 243 Y HN 0.166 nan 8.280 nan 0.000 0.505 244 Q N -1.074 118.734 119.800 0.013 0.000 2.224 244 Q HA -0.144 3.882 4.340 -0.522 0.000 0.203 244 Q C 2.005 177.997 176.000 -0.013 0.000 0.970 244 Q CA 1.593 57.363 55.803 -0.055 0.000 0.865 244 Q CB -0.374 28.422 28.738 0.097 0.000 0.922 244 Q HN 0.597 nan 8.270 nan 0.000 0.445 245 F N 0.346 120.252 119.950 -0.072 0.000 2.163 245 F HA -0.102 4.111 4.527 -0.523 0.000 0.297 245 F C 1.424 177.208 175.800 -0.027 0.000 1.094 245 F CA 1.123 59.123 58.000 -0.001 0.000 1.290 245 F CB -0.065 38.983 39.000 0.081 0.000 1.017 245 F HN -0.020 nan 8.300 nan 0.000 0.483 246 L N -0.683 120.452 121.223 -0.147 0.000 2.201 246 L HA -0.182 3.844 4.340 -0.522 0.000 0.212 246 L C 2.196 178.886 176.870 -0.300 0.000 1.105 246 L CA 1.403 56.087 54.840 -0.259 0.000 0.775 246 L CB -1.111 40.859 42.059 -0.149 0.000 0.913 246 L HN 0.166 nan 8.230 nan 0.000 0.440 247 T N -0.531 113.820 114.554 -0.338 0.000 2.706 247 T HA -0.104 3.933 4.350 -0.522 0.000 0.255 247 T C 1.092 175.669 174.700 -0.204 0.000 1.048 247 T CA 1.490 63.411 62.100 -0.299 0.000 1.153 247 T CB -0.104 68.542 68.868 -0.370 0.000 0.865 247 T HN 0.484 nan 8.240 nan 0.000 0.414 248 D N 0.038 120.336 120.400 -0.170 0.000 2.593 248 D HA 0.103 4.430 4.640 -0.522 0.000 0.241 248 D C -0.115 176.109 176.300 -0.127 0.000 1.257 248 D CA -0.197 53.732 54.000 -0.119 0.000 0.828 248 D CB 0.150 40.912 40.800 -0.063 0.000 1.049 248 D HN -0.024 nan 8.370 nan 0.000 0.490 249 K N 1.249 121.488 120.400 -0.268 0.000 2.938 249 K HA -0.256 3.751 4.320 -0.522 0.000 0.250 249 K C -0.114 176.482 176.600 -0.007 0.000 0.939 249 K CA 0.261 56.310 56.287 -0.396 0.000 0.694 249 K CB -2.400 29.938 32.500 -0.269 0.000 1.267 249 K HN 0.635 nan 8.250 nan 0.000 0.483 250 N N 0.869 119.648 118.700 0.132 0.000 2.440 250 N HA -0.048 4.379 4.740 -0.522 0.000 0.265 250 N C 1.353 177.073 175.510 0.350 0.000 1.239 250 N CA -0.381 52.785 53.050 0.193 0.000 0.909 250 N CB 0.370 38.941 38.487 0.141 0.000 1.066 250 N HN 0.002 nan 8.380 nan 0.000 0.474 251 I N 3.058 123.753 120.570 0.208 0.000 2.614 251 I HA -0.190 3.667 4.170 -0.522 0.000 0.258 251 I C 1.428 177.615 176.117 0.116 0.000 1.189 251 I CA 1.072 62.462 61.300 0.151 0.000 1.462 251 I CB -0.668 37.355 38.000 0.038 0.000 1.092 251 I HN 0.699 nan 8.210 nan 0.000 0.442 252 D N 0.153 120.616 120.400 0.104 0.000 2.183 252 D HA -0.081 4.245 4.640 -0.522 0.000 0.203 252 D C 2.231 178.576 176.300 0.075 0.000 0.969 252 D CA 0.963 55.008 54.000 0.075 0.000 0.842 252 D CB 0.284 41.119 40.800 0.059 0.000 0.957 252 D HN 0.220 nan 8.370 nan 0.000 0.484 253 S N 0.128 115.894 115.700 0.110 0.000 2.368 253 S HA -0.156 4.001 4.470 -0.522 0.000 0.224 253 S C 1.834 176.423 174.600 -0.018 0.000 1.029 253 S CA 0.418 58.666 58.200 0.080 0.000 0.988 253 S CB -0.391 62.905 63.200 0.161 0.000 0.838 253 S HN 0.323 nan 8.310 nan 0.000 0.462 254 Y N 2.503 122.676 120.300 -0.210 0.000 2.097 254 Y HA -0.159 4.078 4.550 -0.522 0.000 0.282 254 Y C 1.962 177.735 175.900 -0.210 0.000 1.152 254 Y CA 1.434 59.262 58.100 -0.453 0.000 1.136 254 Y CB -0.447 37.551 38.460 -0.769 0.000 0.975 254 Y HN 0.132 nan 8.280 nan 0.000 0.498 255 L N -0.036 121.224 121.223 0.061 0.000 2.042 255 L HA -0.292 3.734 4.340 -0.522 0.000 0.210 255 L C 2.214 179.075 176.870 -0.015 0.000 1.076 255 L CA 1.437 56.304 54.840 0.045 0.000 0.749 255 L CB -0.754 41.343 42.059 0.064 0.000 0.893 255 L HN 0.316 nan 8.230 nan 0.000 0.432 256 N N 0.415 119.106 118.700 -0.015 0.000 2.104 256 N HA -0.182 4.245 4.740 -0.522 0.000 0.190 256 N C 1.884 177.386 175.510 -0.013 0.000 1.024 256 N CA 1.653 54.700 53.050 -0.004 0.000 0.853 256 N CB -0.269 38.222 38.487 0.007 0.000 1.008 256 N HN 0.341 nan 8.380 nan 0.000 0.424 257 A N 0.868 123.633 122.820 -0.091 0.000 1.902 257 A HA -0.079 3.928 4.320 -0.522 0.000 0.217 257 A C 2.587 180.192 177.584 0.034 0.000 1.181 257 A CA 1.269 53.263 52.037 -0.071 0.000 0.623 257 A CB -0.760 18.025 19.000 -0.358 0.000 0.818 257 A HN 0.109 nan 8.150 nan 0.000 0.443 258 V N 0.852 120.702 119.914 -0.107 0.000 2.261 258 V HA -0.270 3.536 4.120 -0.522 0.000 0.246 258 V C 2.481 178.582 176.094 0.010 0.000 1.047 258 V CA 2.358 64.623 62.300 -0.059 0.000 1.015 258 V CB -1.077 30.717 31.823 -0.049 0.000 0.642 258 V HN 0.764 nan 8.190 nan 0.000 0.446 259 N N 0.320 119.031 118.700 0.019 0.000 2.094 259 N HA -0.188 4.239 4.740 -0.522 0.000 0.191 259 N C 1.604 177.141 175.510 0.045 0.000 1.023 259 N CA 1.890 54.959 53.050 0.031 0.000 0.857 259 N CB -0.304 38.198 38.487 0.026 0.000 1.013 259 N HN 0.511 nan 8.380 nan 0.000 0.426 260 I N -0.038 120.580 120.570 0.080 0.000 2.252 260 I HA -0.201 3.655 4.170 -0.522 0.000 0.245 260 I C 2.022 178.243 176.117 0.173 0.000 1.102 260 I CA 0.734 62.105 61.300 0.118 0.000 1.385 260 I CB -0.173 37.950 38.000 0.205 0.000 1.064 260 I HN 0.203 nan 8.210 nan 0.000 0.414 261 I N 0.826 121.470 120.570 0.124 0.000 2.264 261 I HA -0.346 3.511 4.170 -0.522 0.000 0.248 261 I C 2.175 178.332 176.117 0.068 0.000 1.111 261 I CA 1.588 62.895 61.300 0.011 0.000 1.382 261 I CB -0.432 37.466 38.000 -0.169 0.000 1.060 261 I HN 0.322 nan 8.210 nan 0.000 0.418 262 N N 0.795 119.527 118.700 0.053 0.000 2.309 262 N HA -0.132 4.294 4.740 -0.522 0.000 0.182 262 N C 1.701 177.257 175.510 0.076 0.000 1.018 262 N CA 0.892 53.984 53.050 0.069 0.000 0.876 262 N CB 0.070 38.583 38.487 0.043 0.000 0.972 262 N HN 0.147 nan 8.380 nan 0.000 0.434 263 I N -0.133 120.462 120.570 0.042 0.000 2.315 263 I HA -0.172 3.684 4.170 -0.522 0.000 0.248 263 I C 1.151 177.234 176.117 -0.057 0.000 1.117 263 I CA 0.908 62.179 61.300 -0.048 0.000 1.404 263 I CB -1.012 36.901 38.000 -0.145 0.000 1.071 263 I HN 0.118 nan 8.210 nan 0.000 0.419 264 F N 1.219 121.191 119.950 0.037 0.000 2.333 264 F HA -0.220 3.997 4.527 -0.517 0.000 0.300 264 F C 2.418 178.238 175.800 0.032 0.000 1.083 264 F CA 1.234 59.260 58.000 0.044 0.000 1.395 264 F CB -0.433 38.581 39.000 0.023 0.000 1.056 264 F HN 0.015 nan 8.300 nan 0.000 0.529 265 K N 1.008 121.526 120.400 0.197 0.000 2.044 265 K HA -0.011 3.996 4.320 -0.522 0.000 0.204 265 K C 1.862 178.437 176.600 -0.041 0.000 1.049 265 K CA 1.305 57.569 56.287 -0.039 0.000 0.945 265 K CB -0.504 31.916 32.500 -0.133 0.000 0.724 265 K HN 0.201 nan 8.250 nan 0.000 0.440 266 I N 1.537 122.102 120.570 -0.010 0.000 2.226 266 I HA -0.208 3.649 4.170 -0.522 0.000 0.245 266 I C 1.895 178.006 176.117 -0.010 0.000 1.100 266 I CA 1.334 62.626 61.300 -0.013 0.000 1.374 266 I CB -0.384 37.609 38.000 -0.012 0.000 1.057 266 I HN 0.242 nan 8.210 nan 0.000 0.413 267 I N -0.976 119.591 120.570 -0.006 0.000 3.749 267 I HA 0.350 4.207 4.170 -0.522 0.000 0.314 267 I C 1.258 177.393 176.117 0.031 0.000 1.278 267 I CA 0.394 61.701 61.300 0.010 0.000 1.158 267 I CB -0.584 37.420 38.000 0.006 0.000 1.018 267 I HN 0.271 nan 8.210 nan 0.000 0.435 268 G N 1.977 110.784 108.800 0.012 0.000 2.187 268 G HA2 -0.282 3.364 3.960 -0.522 0.000 0.261 268 G HA3 -0.282 3.364 3.960 -0.522 0.000 0.261 268 G C 0.282 175.186 174.900 0.006 0.000 1.000 268 G CA 0.060 45.160 45.100 -0.000 0.000 0.718 268 G HN 0.462 nan 8.290 nan 0.000 0.519 269 K N 0.474 120.910 120.400 0.059 0.000 2.502 269 K HA 0.236 4.242 4.320 -0.522 0.000 0.244 269 K C 1.356 177.978 176.600 0.035 0.000 1.249 269 K CA -0.082 56.234 56.287 0.048 0.000 1.193 269 K CB 0.915 33.524 32.500 0.181 0.000 1.674 269 K HN 0.468 nan 8.250 nan 0.000 0.302 270 E N 1.714 121.902 120.200 -0.020 0.000 2.097 270 E HA -0.219 3.818 4.350 -0.522 0.000 0.196 270 E C 0.824 177.414 176.600 -0.018 0.000 1.000 270 E CA 1.757 58.136 56.400 -0.035 0.000 0.804 270 E CB 0.254 29.924 29.700 -0.050 0.000 0.740 270 E HN 0.339 nan 8.360 nan 0.000 0.454 271 D N -0.127 120.242 120.400 -0.051 0.000 2.092 271 D HA -0.176 4.151 4.640 -0.522 0.000 0.193 271 D C 2.146 178.376 176.300 -0.117 0.000 0.994 271 D CA 1.631 55.586 54.000 -0.076 0.000 0.828 271 D CB -0.243 40.501 40.800 -0.093 0.000 0.963 271 D HN 0.335 nan 8.370 nan 0.000 0.450 272 I N 0.698 121.162 120.570 -0.177 0.000 2.252 272 I HA -0.244 3.612 4.170 -0.522 0.000 0.245 272 I C 2.599 178.497 176.117 -0.366 0.000 1.102 272 I CA 0.879 61.964 61.300 -0.358 0.000 1.385 272 I CB -0.456 37.169 38.000 -0.624 0.000 1.064 272 I HN 0.135 nan 8.210 nan 0.000 0.414 273 H N 2.238 121.132 119.070 -0.294 0.000 2.290 273 H HA -0.216 4.026 4.556 -0.524 0.000 0.298 273 H C 2.295 177.512 175.328 -0.185 0.000 1.087 273 H CA 1.921 57.837 56.048 -0.219 0.000 1.291 273 H CB -0.149 29.541 29.762 -0.120 0.000 1.369 273 H HN 0.202 nan 8.280 nan 0.000 0.492 274 R N 0.237 120.795 120.500 0.097 0.000 2.193 274 R HA -0.093 3.934 4.340 -0.522 0.000 0.229 274 R C 2.514 178.778 176.300 -0.059 0.000 1.110 274 R CA 1.168 57.305 56.100 0.062 0.000 0.988 274 R CB -0.097 30.235 30.300 0.053 0.000 0.871 274 R HN 0.232 nan 8.270 nan 0.000 0.458 275 S N 0.002 115.620 115.700 -0.136 0.000 2.362 275 S HA -0.030 4.126 4.470 -0.522 0.000 0.221 275 S C 1.764 176.248 174.600 -0.192 0.000 1.032 275 S CA 0.527 58.635 58.200 -0.153 0.000 0.973 275 S CB 0.021 63.106 63.200 -0.190 0.000 0.849 275 S HN 0.232 nan 8.310 nan 0.000 0.465 276 L N 1.517 122.536 121.223 -0.340 0.000 2.093 276 L HA 0.076 4.103 4.340 -0.522 0.000 0.208 276 L C 2.504 179.202 176.870 -0.286 0.000 1.085 276 L CA 1.055 55.628 54.840 -0.445 0.000 0.755 276 L CB -1.176 40.407 42.059 -0.793 0.000 0.904 276 L HN 0.168 nan 8.230 nan 0.000 0.435 277 V N -0.268 119.478 119.914 -0.279 0.000 2.324 277 V HA -0.343 3.464 4.120 -0.522 0.000 0.250 277 V C 2.642 178.776 176.094 0.066 0.000 1.060 277 V CA 2.053 64.271 62.300 -0.137 0.000 1.042 277 V CB -0.323 31.429 31.823 -0.118 0.000 0.650 277 V HN 0.568 nan 8.190 nan 0.000 0.450 278 E N -0.494 119.783 120.200 0.128 0.000 2.106 278 E HA -0.262 3.774 4.350 -0.522 0.000 0.192 278 E C 2.239 178.920 176.600 0.135 0.000 0.984 278 E CA 1.348 57.931 56.400 0.305 0.000 0.806 278 E CB -0.036 29.787 29.700 0.206 0.000 0.750 278 E HN 0.755 nan 8.360 nan 0.000 0.458 279 E N 0.168 120.394 120.200 0.042 0.000 2.072 279 E HA -0.186 3.850 4.350 -0.522 0.000 0.190 279 E C 2.195 178.831 176.600 0.060 0.000 0.982 279 E CA 0.702 57.129 56.400 0.044 0.000 0.803 279 E CB -0.045 29.677 29.700 0.037 0.000 0.755 279 E HN 0.250 nan 8.360 nan 0.000 0.453 280 L N 1.008 122.266 121.223 0.059 0.000 2.056 280 L HA -0.101 3.926 4.340 -0.522 0.000 0.207 280 L C 2.235 179.118 176.870 0.022 0.000 1.078 280 L CA 2.042 56.916 54.840 0.057 0.000 0.749 280 L CB -0.800 41.273 42.059 0.023 0.000 0.901 280 L HN 0.086 nan 8.230 nan 0.000 0.433 281 T N -0.402 114.124 114.554 -0.046 0.000 2.803 281 T HA -0.195 3.842 4.350 -0.522 0.000 0.269 281 T C 1.868 176.490 174.700 -0.130 0.000 1.052 281 T CA 1.802 63.802 62.100 -0.167 0.000 1.136 281 T CB -0.107 68.441 68.868 -0.533 0.000 0.864 281 T HN 0.383 nan 8.240 nan 0.000 0.467 282 K N 0.175 120.535 120.400 -0.067 0.000 2.137 282 K HA 0.131 4.138 4.320 -0.522 0.000 0.202 282 K C 2.162 178.755 176.600 -0.012 0.000 1.052 282 K CA 0.560 56.827 56.287 -0.034 0.000 0.961 282 K CB -0.014 32.488 32.500 0.004 0.000 0.741 282 K HN 0.199 nan 8.250 nan 0.000 0.452 283 I N 1.376 121.959 120.570 0.021 0.000 2.142 283 I HA -0.231 3.625 4.170 -0.522 0.000 0.240 283 I C 2.037 178.175 176.117 0.036 0.000 1.078 283 I CA 1.483 62.806 61.300 0.040 0.000 1.343 283 I CB -1.144 36.907 38.000 0.085 0.000 1.046 283 I HN 0.039 nan 8.210 nan 0.000 0.405 284 S N 1.085 116.839 115.700 0.089 0.000 2.420 284 S HA -0.163 3.993 4.470 -0.522 0.000 0.237 284 S C 2.174 176.739 174.600 -0.057 0.000 1.023 284 S CA 1.308 59.566 58.200 0.095 0.000 0.991 284 S CB -0.324 62.997 63.200 0.200 0.000 0.792 284 S HN 0.568 nan 8.310 nan 0.000 0.488 285 A N 1.896 124.684 122.820 -0.053 0.000 1.841 285 A HA -0.063 3.944 4.320 -0.522 0.000 0.214 285 A C 2.029 179.546 177.584 -0.112 0.000 1.195 285 A CA 1.253 53.245 52.037 -0.075 0.000 0.611 285 A CB -0.461 18.503 19.000 -0.061 0.000 0.835 285 A HN 0.403 nan 8.150 nan 0.000 0.443 286 K N -0.378 119.961 120.400 -0.101 0.000 2.211 286 K HA -0.120 3.886 4.320 -0.522 0.000 0.204 286 K C 1.174 177.657 176.600 -0.195 0.000 1.047 286 K CA 1.272 57.491 56.287 -0.113 0.000 0.935 286 K CB -0.007 32.445 32.500 -0.080 0.000 0.728 286 K HN 0.397 nan 8.250 nan 0.000 0.452 287 E N 0.197 120.207 120.200 -0.317 0.000 2.474 287 E HA 0.002 4.039 4.350 -0.522 0.000 0.195 287 E C -0.024 176.041 176.600 -0.892 0.000 1.039 287 E CA 0.158 56.183 56.400 -0.626 0.000 0.881 287 E CB 0.567 29.787 29.700 -0.801 0.000 0.970 287 E HN 0.059 nan 8.360 nan 0.000 0.486 288 K N -0.410 119.710 120.400 -0.466 0.000 3.339 288 K HA -0.160 3.847 4.320 -0.522 0.000 0.299 288 K C -0.393 176.232 176.600 0.041 0.000 1.270 288 K CA 0.617 56.783 56.287 -0.200 0.000 0.875 288 K CB -2.464 29.985 32.500 -0.085 0.000 1.298 288 K HN 0.196 nan 8.250 nan 0.000 0.485 289 F N 0.339 120.299 119.950 0.016 0.000 2.507 289 F HA 0.362 4.577 4.527 -0.521 0.000 0.327 289 F C 1.153 176.943 175.800 -0.016 0.000 1.068 289 F CA -1.377 56.614 58.000 -0.015 0.000 0.965 289 F CB 1.573 40.549 39.000 -0.039 0.000 1.192 289 F HN -0.316 nan 8.300 nan 0.000 0.476 290 T N 3.248 117.900 114.554 0.163 0.000 2.767 290 T HA 0.292 4.328 4.350 -0.522 0.000 0.288 290 T C -2.187 172.564 174.700 0.085 0.000 0.963 290 T CA -1.238 60.913 62.100 0.085 0.000 1.019 290 T CB 1.058 69.956 68.868 0.050 0.000 0.923 290 T HN 0.305 nan 8.240 nan 0.000 0.468 291 P HA 0.290 nan 4.420 nan 0.000 0.273 291 P C -2.796 174.576 177.300 0.121 0.000 1.250 291 P CA -1.562 61.644 63.100 0.176 0.000 0.793 291 P CB -0.513 31.290 31.700 0.172 0.000 1.011 292 P HA -0.043 nan 4.420 nan 0.000 0.264 292 P C 1.144 178.504 177.300 0.101 0.000 1.183 292 P CA 0.105 63.273 63.100 0.113 0.000 0.763 292 P CB 0.203 31.984 31.700 0.135 0.000 0.807 293 K N 4.932 125.378 120.400 0.077 0.000 2.286 293 K HA -0.243 3.764 4.320 -0.522 0.000 0.203 293 K C 1.422 178.081 176.600 0.097 0.000 1.045 293 K CA 1.704 58.033 56.287 0.070 0.000 0.935 293 K CB -0.689 31.839 32.500 0.047 0.000 0.737 293 K HN 0.560 nan 8.250 nan 0.000 0.460 294 E N 1.463 121.739 120.200 0.126 0.000 2.023 294 E HA -0.199 3.838 4.350 -0.522 0.000 0.196 294 E C 2.018 178.801 176.600 0.305 0.000 1.003 294 E CA 2.353 58.870 56.400 0.194 0.000 0.809 294 E CB 0.023 29.826 29.700 0.170 0.000 0.755 294 E HN 0.223 nan 8.360 nan 0.000 0.449 295 V N -0.490 119.565 119.914 0.235 0.000 2.591 295 V HA -0.059 3.747 4.120 -0.522 0.000 0.249 295 V C 2.150 178.397 176.094 0.255 0.000 1.053 295 V CA 1.699 64.151 62.300 0.253 0.000 1.068 295 V CB -0.935 30.954 31.823 0.110 0.000 0.689 295 V HN 0.342 nan 8.190 nan 0.000 0.462 296 T N -2.197 112.457 114.554 0.168 0.000 3.215 296 T HA 0.130 4.167 4.350 -0.522 0.000 0.254 296 T C 1.358 176.148 174.700 0.150 0.000 1.149 296 T CA 1.150 63.336 62.100 0.143 0.000 1.042 296 T CB -0.040 68.868 68.868 0.067 0.000 0.966 296 T HN 0.426 nan 8.240 nan 0.000 0.534 297 M N 0.218 119.899 119.600 0.135 0.000 2.486 297 M HA 0.336 4.503 4.480 -0.522 0.000 0.264 297 M C 0.745 176.979 176.300 -0.109 0.000 1.125 297 M CA 0.778 56.057 55.300 -0.034 0.000 1.144 297 M CB -0.083 32.420 32.600 -0.161 0.000 1.353 297 M HN 0.254 nan 8.290 nan 0.000 0.466 298 Y N -2.398 117.988 120.300 0.143 0.000 2.478 298 Y HA 0.063 4.299 4.550 -0.524 0.000 0.261 298 Y C 1.722 177.709 175.900 0.145 0.000 1.127 298 Y CA 0.445 58.636 58.100 0.153 0.000 1.288 298 Y CB -0.472 38.148 38.460 0.267 0.000 1.084 298 Y HN 0.303 nan 8.280 nan 0.000 0.530 299 Y N 1.292 121.693 120.300 0.168 0.000 2.365 299 Y HA -0.007 4.230 4.550 -0.521 0.000 0.293 299 Y C 1.257 177.193 175.900 0.060 0.000 1.119 299 Y CA 1.093 59.251 58.100 0.096 0.000 1.203 299 Y CB 0.044 38.545 38.460 0.070 0.000 1.026 299 Y HN 0.041 nan 8.280 nan 0.000 0.549 300 E N 1.439 121.735 120.200 0.161 0.000 2.357 300 E HA 0.009 4.045 4.350 -0.522 0.000 0.194 300 E C -0.538 176.052 176.600 -0.016 0.000 1.177 300 E CA -0.025 56.413 56.400 0.063 0.000 0.998 300 E CB -0.310 29.438 29.700 0.079 0.000 1.106 300 E HN 0.451 nan 8.360 nan 0.000 0.470 301 N N 0.000 118.671 118.700 -0.049 0.000 1.763 301 N HA 0.000 4.427 4.740 -0.522 0.000 0.220 301 N CA 0.000 53.027 53.050 -0.039 0.000 0.885 301 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 301 N HN 0.000 nan 8.380 nan 0.000 0.667