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 2i58_1_B DATA FIRST_RESID 4 DATA SEQUENCE STVTIEYFNQ KKEMTKTLEE ITRDFEKENP KIKVKVVNVP NAGEVLKTRV DATA SEQUENCE LAGDVPDVVN IYPQSIELQE WAKAGVFEDL SNKDYLKRVK NGYAEKYAVN DATA SEQUENCE EKVYNVPFTA NAYGIYYNKD KFEELGLKVP ETWDEFEQLV KDIVAKGQTP DATA SEQUENCE FGIAGADAWT LNGYNQLAFA TATGGGKEAN QYLRYSQPNA IKLSDPIMKD DATA SEQUENCE DIKVMDILRI NGSKQKNWEG AGYTDVIGAF ARGDVLMTPN GSWAITAINE DATA SEQUENCE QKPNFKIGTF MIPGKEKGQS LTVGAGDLAW SISATTKHPK EANAFVEYMT DATA SEQUENCE RPEVMQKYYD VDGSPTAIEG VKQAGEDSPL AGMTEYAFTD RHLVWLQQYW DATA SEQUENCE TSEADFHTLT MNYVLTGDKQ GMVNDLNAFF NPMKM 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.594 174.600 -0.011 0.000 1.055 4 S CA 0.000 58.204 58.200 0.006 0.000 1.107 4 S CB 0.000 63.205 63.200 0.008 0.000 0.593 5 T N 3.618 118.159 114.554 -0.022 0.000 2.737 5 T HA 0.562 4.913 4.350 0.002 0.000 0.296 5 T C 0.287 174.944 174.700 -0.072 0.000 0.922 5 T CA 0.138 62.211 62.100 -0.045 0.000 1.079 5 T CB 1.006 69.850 68.868 -0.040 0.000 0.892 5 T HN 0.910 nan 8.240 nan 0.000 0.514 6 V N 2.146 121.986 119.914 -0.123 0.000 2.881 6 V HA 0.887 5.009 4.120 0.002 0.000 0.316 6 V C -0.254 175.689 176.094 -0.252 0.000 1.070 6 V CA -0.581 61.566 62.300 -0.257 0.000 0.976 6 V CB 2.231 33.801 31.823 -0.422 0.000 1.038 6 V HN 0.721 nan 8.190 nan 0.000 0.446 7 T N 5.949 120.322 114.554 -0.301 0.000 2.881 7 T HA 0.638 4.990 4.350 0.002 0.000 0.291 7 T C -0.316 174.273 174.700 -0.184 0.000 0.990 7 T CA -0.177 61.812 62.100 -0.186 0.000 0.976 7 T CB 0.922 69.728 68.868 -0.104 0.000 0.970 7 T HN 1.015 nan 8.240 nan 0.000 0.438 8 I N -0.378 120.097 120.570 -0.159 0.000 2.693 8 I HA 0.700 4.872 4.170 0.002 0.000 0.303 8 I C -0.385 175.654 176.117 -0.130 0.000 1.025 8 I CA -0.986 60.244 61.300 -0.117 0.000 1.086 8 I CB 2.082 40.011 38.000 -0.118 0.000 1.268 8 I HN 0.387 nan 8.210 nan 0.000 0.440 9 E N 3.047 123.200 120.200 -0.077 0.000 2.227 9 E HA 0.210 4.562 4.350 0.002 0.000 0.282 9 E C -1.814 174.753 176.600 -0.054 0.000 1.015 9 E CA -0.619 55.747 56.400 -0.057 0.000 0.823 9 E CB 1.732 31.429 29.700 -0.006 0.000 1.081 9 E HN 0.535 nan 8.360 nan 0.000 0.396 10 Y N 4.480 124.647 120.300 -0.222 0.000 2.335 10 Y HA 0.274 4.825 4.550 0.002 0.000 0.339 10 Y C -1.562 174.291 175.900 -0.078 0.000 0.987 10 Y CA -1.417 56.548 58.100 -0.224 0.000 1.140 10 Y CB 0.319 38.598 38.460 -0.301 0.000 1.173 10 Y HN 0.408 nan 8.280 nan 0.000 0.486 11 F N 7.511 127.095 119.950 -0.610 0.000 2.391 11 F HA 0.388 4.916 4.527 0.002 0.000 0.359 11 F C -0.598 174.668 175.800 -0.889 0.000 1.122 11 F CA -0.453 57.208 58.000 -0.564 0.000 1.120 11 F CB 0.330 39.170 39.000 -0.267 0.000 1.142 11 F HN 0.584 nan 8.300 nan 0.000 0.483 12 N N 4.020 122.028 118.700 -1.154 0.000 2.430 12 N HA 0.260 5.001 4.740 0.002 0.000 0.292 12 N C -0.014 175.241 175.510 -0.426 0.000 1.051 12 N CA -0.255 52.343 53.050 -0.753 0.000 0.917 12 N CB 1.502 39.709 38.487 -0.467 0.000 1.164 12 N HN 0.722 nan 8.380 nan 0.000 0.484 13 Q N 0.974 120.696 119.800 -0.131 0.000 2.281 13 Q HA 0.092 4.433 4.340 0.002 0.000 0.215 13 Q C -0.321 175.690 176.000 0.018 0.000 0.867 13 Q CA 0.243 56.025 55.803 -0.035 0.000 0.940 13 Q CB 0.663 29.458 28.738 0.094 0.000 1.111 13 Q HN 0.335 nan 8.270 nan 0.000 0.513 14 K N 1.598 122.043 120.400 0.074 0.000 2.385 14 K HA 0.156 4.477 4.320 0.002 0.000 0.229 14 K C 0.471 177.144 176.600 0.122 0.000 1.089 14 K CA -0.031 56.343 56.287 0.145 0.000 1.060 14 K CB 0.270 32.930 32.500 0.266 0.000 1.698 14 K HN -0.130 nan 8.250 nan 0.000 0.469 15 K N 0.980 121.416 120.400 0.060 0.000 2.280 15 K HA -0.146 4.176 4.320 0.002 0.000 0.202 15 K C 0.774 177.440 176.600 0.111 0.000 1.047 15 K CA 1.278 57.602 56.287 0.061 0.000 0.942 15 K CB 0.233 32.756 32.500 0.037 0.000 0.739 15 K HN 0.444 nan 8.250 nan 0.000 0.457 16 E N 0.079 120.371 120.200 0.154 0.000 2.204 16 E HA -0.060 4.291 4.350 0.002 0.000 0.195 16 E C 1.224 177.899 176.600 0.127 0.000 0.990 16 E CA 0.923 57.424 56.400 0.169 0.000 0.821 16 E CB 0.183 30.022 29.700 0.233 0.000 0.750 16 E HN 0.140 nan 8.360 nan 0.000 0.477 17 M N -0.134 119.554 119.600 0.147 0.000 2.484 17 M HA 0.163 4.645 4.480 0.002 0.000 0.307 17 M C 1.062 177.465 176.300 0.172 0.000 1.149 17 M CA 0.293 55.678 55.300 0.142 0.000 0.972 17 M CB 0.171 32.895 32.600 0.208 0.000 1.400 17 M HN 0.001 nan 8.290 nan 0.000 0.508 18 T N 1.484 116.122 114.554 0.140 0.000 2.620 18 T HA -0.236 4.116 4.350 0.002 0.000 0.267 18 T C 1.872 176.645 174.700 0.122 0.000 1.044 18 T CA 1.982 64.158 62.100 0.126 0.000 1.161 18 T CB 0.027 68.942 68.868 0.078 0.000 0.862 18 T HN 0.450 nan 8.240 nan 0.000 0.438 19 K N 0.015 120.471 120.400 0.094 0.000 2.002 19 K HA -0.124 4.197 4.320 0.002 0.000 0.209 19 K C 2.388 179.044 176.600 0.093 0.000 1.048 19 K CA 1.716 58.050 56.287 0.079 0.000 0.930 19 K CB -0.311 32.221 32.500 0.055 0.000 0.714 19 K HN 0.286 nan 8.250 nan 0.000 0.438 20 T N 1.879 116.490 114.554 0.095 0.000 2.788 20 T HA -0.125 4.227 4.350 0.002 0.000 0.268 20 T C 1.852 176.658 174.700 0.176 0.000 1.044 20 T CA 1.208 63.375 62.100 0.112 0.000 1.139 20 T CB -0.122 68.792 68.868 0.076 0.000 0.867 20 T HN 0.133 nan 8.240 nan 0.000 0.454 21 L N 0.375 121.729 121.223 0.218 0.000 2.005 21 L HA -0.085 4.256 4.340 0.002 0.000 0.207 21 L C 2.689 179.683 176.870 0.206 0.000 1.072 21 L CA 1.387 56.376 54.840 0.248 0.000 0.744 21 L CB -0.476 41.776 42.059 0.322 0.000 0.895 21 L HN 0.190 nan 8.230 nan 0.000 0.433 22 E N 0.142 120.445 120.200 0.173 0.000 2.119 22 E HA -0.344 4.008 4.350 0.002 0.000 0.221 22 E C 2.018 178.698 176.600 0.134 0.000 1.062 22 E CA 2.458 58.939 56.400 0.135 0.000 0.894 22 E CB -0.098 29.663 29.700 0.101 0.000 0.785 22 E HN 0.456 nan 8.360 nan 0.000 0.472 23 E N -0.110 120.166 120.200 0.126 0.000 2.058 23 E HA -0.216 4.136 4.350 0.002 0.000 0.194 23 E C 2.328 179.019 176.600 0.151 0.000 0.997 23 E CA 1.319 57.790 56.400 0.118 0.000 0.801 23 E CB -0.275 29.486 29.700 0.100 0.000 0.746 23 E HN 0.361 nan 8.360 nan 0.000 0.450 24 I N 1.131 121.809 120.570 0.180 0.000 2.185 24 I HA -0.310 3.861 4.170 0.002 0.000 0.246 24 I C 2.401 178.676 176.117 0.263 0.000 1.088 24 I CA 1.324 62.768 61.300 0.240 0.000 1.347 24 I CB -0.483 37.637 38.000 0.200 0.000 1.041 24 I HN 0.149 nan 8.210 nan 0.000 0.415 25 T N -0.087 114.605 114.554 0.230 0.000 2.904 25 T HA -0.096 4.256 4.350 0.002 0.000 0.267 25 T C 2.019 176.833 174.700 0.190 0.000 1.059 25 T CA 1.010 63.253 62.100 0.238 0.000 1.137 25 T CB -0.115 68.863 68.868 0.184 0.000 0.879 25 T HN 0.293 nan 8.240 nan 0.000 0.467 26 R N 0.769 121.355 120.500 0.142 0.000 2.090 26 R HA -0.032 4.310 4.340 0.002 0.000 0.228 26 R C 2.139 178.496 176.300 0.095 0.000 1.110 26 R CA 1.085 57.245 56.100 0.100 0.000 0.973 26 R CB -0.143 30.203 30.300 0.078 0.000 0.869 26 R HN 0.252 nan 8.270 nan 0.000 0.440 27 D N 0.102 120.580 120.400 0.130 0.000 2.158 27 D HA -0.207 4.434 4.640 0.002 0.000 0.197 27 D C 1.438 177.765 176.300 0.046 0.000 0.995 27 D CA 1.197 55.280 54.000 0.137 0.000 0.846 27 D CB -0.115 40.842 40.800 0.262 0.000 0.941 27 D HN 0.127 nan 8.370 nan 0.000 0.456 28 F N 1.392 121.202 119.950 -0.233 0.000 2.187 28 F HA -0.005 4.523 4.527 0.002 0.000 0.295 28 F C 2.193 177.863 175.800 -0.216 0.000 1.091 28 F CA 0.991 58.700 58.000 -0.484 0.000 1.308 28 F CB 0.007 38.719 39.000 -0.480 0.000 1.030 28 F HN -0.155 nan 8.300 nan 0.000 0.487 29 E N 0.435 120.652 120.200 0.027 0.000 2.085 29 E HA -0.295 4.056 4.350 0.002 0.000 0.194 29 E C 1.978 178.507 176.600 -0.118 0.000 0.994 29 E CA 1.599 57.961 56.400 -0.063 0.000 0.801 29 E CB -0.253 29.459 29.700 0.020 0.000 0.743 29 E HN 0.348 nan 8.360 nan 0.000 0.453 30 K N 0.830 121.190 120.400 -0.067 0.000 2.432 30 K HA -0.132 4.190 4.320 0.002 0.000 0.196 30 K C 1.607 178.161 176.600 -0.076 0.000 1.038 30 K CA 0.891 57.148 56.287 -0.050 0.000 0.986 30 K CB 0.237 32.734 32.500 -0.005 0.000 0.782 30 K HN 0.028 nan 8.250 nan 0.000 0.485 31 E N -0.145 119.971 120.200 -0.140 0.000 2.511 31 E HA 0.052 4.404 4.350 0.002 0.000 0.209 31 E C -0.543 175.914 176.600 -0.239 0.000 0.986 31 E CA -0.119 56.194 56.400 -0.144 0.000 0.974 31 E CB 0.582 30.222 29.700 -0.099 0.000 1.030 31 E HN 0.175 nan 8.360 nan 0.000 0.490 32 N N 1.398 119.896 118.700 -0.337 0.000 2.752 32 N HA 0.146 4.887 4.740 0.002 0.000 0.260 32 N C -2.424 172.947 175.510 -0.231 0.000 1.562 32 N CA -1.012 51.823 53.050 -0.358 0.000 0.788 32 N CB 1.718 39.782 38.487 -0.705 0.000 1.192 32 N HN 0.051 nan 8.380 nan 0.000 0.503 33 P HA -0.087 nan 4.420 nan 0.000 0.219 33 P C 1.051 178.300 177.300 -0.085 0.000 1.146 33 P CA 1.181 64.223 63.100 -0.097 0.000 0.808 33 P CB 0.485 32.144 31.700 -0.067 0.000 0.779 34 K N -1.116 119.231 120.400 -0.088 0.000 2.504 34 K HA 0.066 4.387 4.320 0.002 0.000 0.195 34 K C 0.564 177.115 176.600 -0.082 0.000 1.036 34 K CA 0.392 56.636 56.287 -0.072 0.000 0.984 34 K CB -0.143 32.324 32.500 -0.055 0.000 0.788 34 K HN 0.230 nan 8.250 nan 0.000 0.488 35 I N 1.051 121.559 120.570 -0.104 0.000 2.474 35 I HA 0.265 4.436 4.170 0.002 0.000 0.294 35 I C -0.308 175.778 176.117 -0.052 0.000 1.005 35 I CA -1.019 60.234 61.300 -0.077 0.000 1.113 35 I CB 1.722 39.695 38.000 -0.045 0.000 1.289 35 I HN -0.210 nan 8.210 nan 0.000 0.436 36 K N 4.646 125.016 120.400 -0.050 0.000 2.375 36 K HA 0.732 5.053 4.320 0.002 0.000 0.249 36 K C -1.405 175.148 176.600 -0.079 0.000 0.942 36 K CA -0.800 55.460 56.287 -0.045 0.000 0.806 36 K CB 3.166 35.632 32.500 -0.056 0.000 1.227 36 K HN 0.293 nan 8.250 nan 0.000 0.430 37 V N 2.258 122.118 119.914 -0.090 0.000 2.482 37 V HA 0.206 4.328 4.120 0.002 0.000 0.295 37 V C -0.497 175.532 176.094 -0.109 0.000 1.026 37 V CA -0.999 61.192 62.300 -0.182 0.000 0.856 37 V CB 1.742 33.332 31.823 -0.389 0.000 1.001 37 V HN 0.551 nan 8.190 nan 0.000 0.424 38 K N 4.638 124.983 120.400 -0.093 0.000 2.273 38 K HA 0.392 4.713 4.320 0.002 0.000 0.287 38 K C -0.622 175.953 176.600 -0.042 0.000 1.089 38 K CA -0.158 56.097 56.287 -0.053 0.000 0.909 38 K CB 0.631 33.104 32.500 -0.045 0.000 1.123 38 K HN 0.462 nan 8.250 nan 0.000 0.473 39 V N 5.473 125.386 119.914 -0.003 0.000 2.450 39 V HA 0.070 4.192 4.120 0.002 0.000 0.281 39 V C 0.081 176.132 176.094 -0.071 0.000 1.019 39 V CA -0.574 61.746 62.300 0.033 0.000 1.062 39 V CB 0.737 32.630 31.823 0.117 0.000 0.979 39 V HN 0.426 nan 8.190 nan 0.000 0.477 40 V N 5.907 125.707 119.914 -0.190 0.000 2.383 40 V HA 0.390 4.511 4.120 0.002 0.000 0.275 40 V C 0.162 176.014 176.094 -0.404 0.000 1.036 40 V CA -0.524 61.624 62.300 -0.253 0.000 0.889 40 V CB 1.307 32.990 31.823 -0.233 0.000 0.985 40 V HN 0.886 nan 8.190 nan 0.000 0.459 41 N N 3.855 122.392 118.700 -0.272 0.000 2.573 41 N HA 0.439 5.180 4.740 0.002 0.000 0.262 41 N C -0.724 174.670 175.510 -0.193 0.000 1.029 41 N CA -0.140 52.747 53.050 -0.271 0.000 0.882 41 N CB 2.343 40.741 38.487 -0.149 0.000 1.204 41 N HN 0.571 nan 8.380 nan 0.000 0.519 42 V N 0.593 120.372 119.914 -0.225 0.000 2.769 42 V HA 0.780 4.901 4.120 0.002 0.000 0.312 42 V C -2.435 173.613 176.094 -0.078 0.000 1.058 42 V CA -2.148 60.090 62.300 -0.104 0.000 0.952 42 V CB 1.761 33.557 31.823 -0.045 0.000 1.019 42 V HN 0.275 nan 8.190 nan 0.000 0.445 43 P HA 0.361 nan 4.420 nan 0.000 0.276 43 P C -0.323 176.971 177.300 -0.010 0.000 1.261 43 P CA -0.355 62.730 63.100 -0.026 0.000 0.800 43 P CB 0.163 31.860 31.700 -0.007 0.000 1.066 44 N N -1.084 117.604 118.700 -0.020 0.000 2.714 44 N HA -0.226 4.516 4.740 0.002 0.000 0.252 44 N C 1.026 176.551 175.510 0.026 0.000 1.014 44 N CA 0.910 53.955 53.050 -0.009 0.000 0.735 44 N CB -1.216 37.278 38.487 0.011 0.000 0.924 44 N HN 0.573 nan 8.380 nan 0.000 0.540 45 A N -0.190 122.644 122.820 0.023 0.000 1.972 45 A HA -0.003 4.319 4.320 0.002 0.000 0.219 45 A C 2.262 179.979 177.584 0.222 0.000 1.169 45 A CA 2.028 54.147 52.037 0.137 0.000 0.635 45 A CB -0.544 18.472 19.000 0.028 0.000 0.810 45 A HN 0.523 nan 8.150 nan 0.000 0.446 46 G N -0.545 108.320 108.800 0.109 0.000 2.402 46 G HA2 -0.165 3.796 3.960 0.002 0.000 0.216 46 G HA3 -0.165 3.796 3.960 0.002 0.000 0.216 46 G C 1.428 176.389 174.900 0.102 0.000 1.162 46 G CA 0.946 46.111 45.100 0.109 0.000 0.777 46 G HN 0.467 nan 8.290 nan 0.000 0.539 47 E N 0.510 120.753 120.200 0.072 0.000 2.015 47 E HA -0.077 4.274 4.350 0.002 0.000 0.191 47 E C 2.925 179.559 176.600 0.056 0.000 0.991 47 E CA 0.855 57.291 56.400 0.061 0.000 0.802 47 E CB -0.865 28.859 29.700 0.041 0.000 0.759 47 E HN 0.260 nan 8.360 nan 0.000 0.447 48 V N 1.850 121.806 119.914 0.070 0.000 2.469 48 V HA -0.244 3.877 4.120 0.002 0.000 0.251 48 V C 2.502 178.572 176.094 -0.040 0.000 1.064 48 V CA 1.350 63.679 62.300 0.049 0.000 1.066 48 V CB -0.578 31.315 31.823 0.117 0.000 0.667 48 V HN 0.132 nan 8.190 nan 0.000 0.461 49 L N 0.176 121.360 121.223 -0.066 0.000 2.017 49 L HA -0.162 4.179 4.340 0.002 0.000 0.208 49 L C 2.428 179.228 176.870 -0.118 0.000 1.073 49 L CA 1.994 56.686 54.840 -0.247 0.000 0.745 49 L CB -0.704 41.243 42.059 -0.187 0.000 0.894 49 L HN 0.207 nan 8.230 nan 0.000 0.432 50 K N -1.448 119.003 120.400 0.084 0.000 2.063 50 K HA -0.161 4.161 4.320 0.002 0.000 0.208 50 K C 1.879 178.474 176.600 -0.008 0.000 1.048 50 K CA 1.966 58.358 56.287 0.175 0.000 0.928 50 K CB -0.366 32.275 32.500 0.235 0.000 0.713 50 K HN 0.396 nan 8.250 nan 0.000 0.442 51 T N 0.487 115.021 114.554 -0.034 0.000 2.777 51 T HA -0.075 4.277 4.350 0.002 0.000 0.266 51 T C 1.809 176.433 174.700 -0.126 0.000 1.040 51 T CA 1.021 63.084 62.100 -0.061 0.000 1.141 51 T CB -0.049 68.800 68.868 -0.032 0.000 0.868 51 T HN 0.216 nan 8.240 nan 0.000 0.444 52 R N 0.221 120.617 120.500 -0.174 0.000 2.066 52 R HA -0.003 4.338 4.340 0.002 0.000 0.232 52 R C 2.516 178.627 176.300 -0.315 0.000 1.131 52 R CA 1.006 56.971 56.100 -0.226 0.000 0.955 52 R CB -0.619 29.521 30.300 -0.267 0.000 0.851 52 R HN 0.207 nan 8.270 nan 0.000 0.432 53 V N 1.089 120.726 119.914 -0.462 0.000 2.453 53 V HA -0.180 3.942 4.120 0.002 0.000 0.247 53 V C 2.083 177.835 176.094 -0.571 0.000 1.048 53 V CA 1.226 63.118 62.300 -0.679 0.000 1.049 53 V CB -0.284 30.786 31.823 -1.255 0.000 0.672 53 V HN 0.189 nan 8.190 nan 0.000 0.457 54 L N 0.491 121.474 121.223 -0.401 0.000 2.131 54 L HA -0.083 4.258 4.340 0.002 0.000 0.210 54 L C 2.329 179.089 176.870 -0.183 0.000 1.092 54 L CA 2.130 56.834 54.840 -0.228 0.000 0.759 54 L CB -0.858 41.146 42.059 -0.093 0.000 0.903 54 L HN 0.309 nan 8.230 nan 0.000 0.435 55 A N -1.419 121.293 122.820 -0.181 0.000 2.238 55 A HA 0.400 4.721 4.320 0.002 0.000 0.208 55 A C 1.757 179.249 177.584 -0.153 0.000 1.177 55 A CA 0.655 52.609 52.037 -0.139 0.000 0.804 55 A CB -0.705 18.227 19.000 -0.113 0.000 0.823 55 A HN 0.525 nan 8.150 nan 0.000 0.482 56 G N -0.461 108.214 108.800 -0.207 0.000 2.148 56 G HA2 -0.251 3.711 3.960 0.002 0.000 0.254 56 G HA3 -0.251 3.711 3.960 0.002 0.000 0.254 56 G C 0.051 174.842 174.900 -0.182 0.000 0.981 56 G CA 0.410 45.390 45.100 -0.199 0.000 0.670 56 G HN 0.542 nan 8.290 nan 0.000 0.528 57 D N 0.938 121.225 120.400 -0.188 0.000 2.622 57 D HA 0.433 5.075 4.640 0.002 0.000 0.262 57 D C 0.490 176.673 176.300 -0.196 0.000 1.189 57 D CA -0.322 53.584 54.000 -0.157 0.000 0.985 57 D CB 0.367 41.090 40.800 -0.128 0.000 0.994 57 D HN 0.122 nan 8.370 nan 0.000 0.513 58 V N 4.460 124.248 119.914 -0.211 0.000 2.432 58 V HA 0.273 4.395 4.120 0.002 0.000 0.271 58 V C -1.560 174.457 176.094 -0.129 0.000 1.046 58 V CA -1.261 60.904 62.300 -0.226 0.000 0.945 58 V CB 0.967 32.634 31.823 -0.260 0.000 0.992 58 V HN 0.387 nan 8.190 nan 0.000 0.471 59 P HA 0.083 nan 4.420 nan 0.000 0.269 59 P C 0.364 177.669 177.300 0.008 0.000 1.217 59 P CA -0.110 62.966 63.100 -0.040 0.000 0.783 59 P CB 0.941 32.629 31.700 -0.020 0.000 0.898 60 D N -0.530 119.883 120.400 0.022 0.000 2.183 60 D HA 0.001 4.642 4.640 0.002 0.000 0.203 60 D C 0.300 176.636 176.300 0.060 0.000 0.969 60 D CA 1.376 55.402 54.000 0.044 0.000 0.842 60 D CB 0.328 41.149 40.800 0.036 0.000 0.957 60 D HN 0.087 nan 8.370 nan 0.000 0.484 61 V N 1.281 121.218 119.914 0.037 0.000 2.686 61 V HA 0.292 4.413 4.120 0.002 0.000 0.306 61 V C -0.386 175.746 176.094 0.064 0.000 1.065 61 V CA -0.763 61.556 62.300 0.030 0.000 0.894 61 V CB 2.725 34.508 31.823 -0.067 0.000 1.004 61 V HN -0.234 nan 8.190 nan 0.000 0.424 62 V N 2.859 122.808 119.914 0.058 0.000 2.531 62 V HA 0.465 4.587 4.120 0.002 0.000 0.301 62 V C -0.187 175.973 176.094 0.110 0.000 1.034 62 V CA -0.899 61.457 62.300 0.093 0.000 0.865 62 V CB 1.991 33.890 31.823 0.126 0.000 0.995 62 V HN 0.850 nan 8.190 nan 0.000 0.424 63 N N 4.294 123.085 118.700 0.152 0.000 2.415 63 N HA 0.341 5.082 4.740 0.002 0.000 0.250 63 N C -0.971 174.527 175.510 -0.020 0.000 1.127 63 N CA 0.162 53.340 53.050 0.213 0.000 0.945 63 N CB 0.410 39.008 38.487 0.186 0.000 1.196 63 N HN 0.828 nan 8.380 nan 0.000 0.499 64 I N 3.862 124.382 120.570 -0.083 0.000 2.478 64 I HA 0.291 4.463 4.170 0.002 0.000 0.287 64 I C -1.034 174.947 176.117 -0.227 0.000 1.042 64 I CA -1.033 60.173 61.300 -0.157 0.000 1.067 64 I CB 0.825 38.790 38.000 -0.058 0.000 1.233 64 I HN 0.374 nan 8.210 nan 0.000 0.431 65 Y N 8.984 129.273 120.300 -0.018 0.000 2.480 65 Y HA 0.233 4.784 4.550 0.002 0.000 0.341 65 Y C -1.390 174.407 175.900 -0.172 0.000 1.031 65 Y CA -1.838 56.215 58.100 -0.078 0.000 1.295 65 Y CB 0.128 38.528 38.460 -0.099 0.000 1.162 65 Y HN 0.448 nan 8.280 nan 0.000 0.523 66 P HA -0.201 nan 4.420 nan 0.000 0.231 66 P C 0.685 177.746 177.300 -0.399 0.000 1.158 66 P CA 1.169 64.054 63.100 -0.359 0.000 0.763 66 P CB 0.426 31.683 31.700 -0.737 0.000 0.805 67 Q N 0.191 119.805 119.800 -0.309 0.000 2.384 67 Q HA 0.041 4.383 4.340 0.002 0.000 0.207 67 Q C 0.620 176.519 176.000 -0.168 0.000 0.904 67 Q CA 0.243 55.933 55.803 -0.188 0.000 0.933 67 Q CB -0.559 28.119 28.738 -0.100 0.000 1.077 67 Q HN 0.193 nan 8.270 nan 0.000 0.522 68 S N 0.565 116.170 115.700 -0.158 0.000 2.579 68 S HA 0.179 4.651 4.470 0.002 0.000 0.275 68 S C 1.323 175.805 174.600 -0.196 0.000 1.345 68 S CA -0.440 57.654 58.200 -0.178 0.000 1.031 68 S CB 0.498 63.600 63.200 -0.164 0.000 0.892 68 S HN 0.190 nan 8.310 nan 0.000 0.529 69 I N 1.171 121.625 120.570 -0.193 0.000 2.208 69 I HA -0.169 4.002 4.170 0.002 0.000 0.245 69 I C 2.451 178.366 176.117 -0.335 0.000 1.097 69 I CA 1.450 62.636 61.300 -0.191 0.000 1.363 69 I CB -1.003 36.909 38.000 -0.146 0.000 1.051 69 I HN 0.642 nan 8.210 nan 0.000 0.413 70 E N 0.779 120.689 120.200 -0.484 0.000 2.072 70 E HA -0.294 4.057 4.350 0.002 0.000 0.218 70 E C 2.088 178.105 176.600 -0.971 0.000 1.051 70 E CA 1.900 57.682 56.400 -1.030 0.000 0.880 70 E CB -0.768 28.383 29.700 -0.915 0.000 0.783 70 E HN 0.377 nan 8.360 nan 0.000 0.473 71 L N 0.935 121.902 121.223 -0.427 0.000 2.189 71 L HA -0.246 4.096 4.340 0.002 0.000 0.214 71 L C 1.881 178.716 176.870 -0.058 0.000 1.097 71 L CA 1.798 56.580 54.840 -0.097 0.000 0.764 71 L CB -0.348 41.679 42.059 -0.053 0.000 0.900 71 L HN 0.197 nan 8.230 nan 0.000 0.436 72 Q N -0.864 118.858 119.800 -0.131 0.000 2.137 72 Q HA -0.156 4.186 4.340 0.002 0.000 0.198 72 Q C 1.991 177.957 176.000 -0.057 0.000 0.960 72 Q CA 1.687 57.459 55.803 -0.052 0.000 0.847 72 Q CB -0.100 28.614 28.738 -0.039 0.000 0.915 72 Q HN 0.654 nan 8.270 nan 0.000 0.448 73 E N -0.199 119.912 120.200 -0.149 0.000 2.072 73 E HA -0.140 4.211 4.350 0.002 0.000 0.190 73 E C 1.653 178.299 176.600 0.077 0.000 0.982 73 E CA 0.716 57.076 56.400 -0.066 0.000 0.803 73 E CB 0.003 29.637 29.700 -0.109 0.000 0.755 73 E HN 0.442 nan 8.360 nan 0.000 0.453 74 W N 0.736 122.018 121.300 -0.031 0.000 2.476 74 W HA 0.212 4.874 4.660 0.003 0.000 0.281 74 W C 2.362 178.773 176.519 -0.180 0.000 1.230 74 W CA 0.385 57.659 57.345 -0.119 0.000 1.287 74 W CB -0.948 28.443 29.460 -0.116 0.000 1.108 74 W HN 0.086 nan 8.180 nan 0.000 0.567 75 A N 0.962 123.824 122.820 0.070 0.000 1.858 75 A HA -0.212 4.109 4.320 0.002 0.000 0.216 75 A C 2.073 179.460 177.584 -0.327 0.000 1.190 75 A CA 1.925 53.740 52.037 -0.369 0.000 0.617 75 A CB -0.804 17.912 19.000 -0.474 0.000 0.827 75 A HN 0.207 nan 8.150 nan 0.000 0.443 76 K N -0.542 119.796 120.400 -0.103 0.000 2.113 76 K HA -0.141 4.181 4.320 0.002 0.000 0.208 76 K C 1.904 178.493 176.600 -0.019 0.000 1.047 76 K CA 1.282 57.557 56.287 -0.020 0.000 0.928 76 K CB -0.271 32.242 32.500 0.022 0.000 0.716 76 K HN 0.464 nan 8.250 nan 0.000 0.446 77 A N -0.109 122.697 122.820 -0.024 0.000 2.251 77 A HA 0.193 4.514 4.320 0.002 0.000 0.209 77 A C 1.182 178.726 177.584 -0.066 0.000 1.187 77 A CA 0.770 52.791 52.037 -0.026 0.000 0.823 77 A CB -0.089 18.909 19.000 -0.004 0.000 0.846 77 A HN 0.413 nan 8.150 nan 0.000 0.486 78 G N -1.372 107.372 108.800 -0.093 0.000 2.149 78 G HA2 -0.235 3.727 3.960 0.002 0.000 0.235 78 G HA3 -0.235 3.727 3.960 0.002 0.000 0.235 78 G C 0.769 175.572 174.900 -0.162 0.000 1.018 78 G CA 0.365 45.415 45.100 -0.083 0.000 0.728 78 G HN 0.581 nan 8.290 nan 0.000 0.508 79 V N -1.054 118.670 119.914 -0.317 0.000 2.453 79 V HA 0.194 4.315 4.120 0.002 0.000 0.247 79 V C 1.367 177.145 176.094 -0.527 0.000 1.048 79 V CA 1.690 63.645 62.300 -0.574 0.000 1.049 79 V CB -0.436 30.781 31.823 -1.010 0.000 0.672 79 V HN 0.349 nan 8.190 nan 0.000 0.457 80 F N -0.796 119.142 119.950 -0.020 0.000 2.541 80 F HA 0.541 5.070 4.527 0.003 0.000 0.331 80 F C 0.293 176.203 175.800 0.182 0.000 1.057 80 F CA -1.809 56.233 58.000 0.069 0.000 0.975 80 F CB 0.899 39.952 39.000 0.088 0.000 1.246 80 F HN -0.156 nan 8.300 nan 0.000 0.484 81 E N 0.770 121.254 120.200 0.474 0.000 2.231 81 E HA 0.102 4.453 4.350 0.002 0.000 0.277 81 E C -1.370 175.467 176.600 0.395 0.000 0.999 81 E CA -0.713 55.898 56.400 0.352 0.000 0.827 81 E CB 1.102 30.954 29.700 0.254 0.000 1.101 81 E HN 0.508 nan 8.360 nan 0.000 0.393 82 D N 4.258 124.817 120.400 0.265 0.000 2.338 82 D HA 0.062 4.703 4.640 0.002 0.000 0.255 82 D C 0.301 176.595 176.300 -0.010 0.000 1.237 82 D CA 0.075 54.080 54.000 0.008 0.000 0.883 82 D CB 0.533 41.315 40.800 -0.031 0.000 1.087 82 D HN 0.427 nan 8.370 nan 0.000 0.485 83 L N 2.648 123.841 121.223 -0.049 0.000 2.667 83 L HA 0.130 4.471 4.340 0.002 0.000 0.232 83 L C 2.156 178.957 176.870 -0.115 0.000 1.138 83 L CA -0.331 54.487 54.840 -0.037 0.000 0.921 83 L CB -0.030 42.064 42.059 0.058 0.000 1.180 83 L HN 0.243 nan 8.230 nan 0.000 0.487 84 S N 1.301 116.917 115.700 -0.141 0.000 2.400 84 S HA -0.221 4.250 4.470 0.002 0.000 0.234 84 S C 1.105 175.635 174.600 -0.116 0.000 1.049 84 S CA 2.024 60.144 58.200 -0.134 0.000 1.039 84 S CB -0.262 62.855 63.200 -0.137 0.000 0.856 84 S HN 0.628 nan 8.310 nan 0.000 0.465 85 N N 0.013 118.644 118.700 -0.115 0.000 2.338 85 N HA 0.139 4.881 4.740 0.002 0.000 0.251 85 N C -0.866 174.555 175.510 -0.147 0.000 1.199 85 N CA -0.139 52.847 53.050 -0.107 0.000 0.879 85 N CB 0.649 39.094 38.487 -0.071 0.000 1.159 85 N HN 0.073 nan 8.380 nan 0.000 0.514 86 K N 0.470 120.722 120.400 -0.247 0.000 2.144 86 K HA 0.137 4.459 4.320 0.002 0.000 0.270 86 K C 0.224 176.618 176.600 -0.343 0.000 1.005 86 K CA -0.211 55.832 56.287 -0.406 0.000 0.932 86 K CB 1.220 33.162 32.500 -0.929 0.000 1.021 86 K HN -0.007 nan 8.250 nan 0.000 0.462 87 D N 0.659 120.904 120.400 -0.258 0.000 2.144 87 D HA -0.141 4.501 4.640 0.002 0.000 0.200 87 D C 1.724 177.976 176.300 -0.079 0.000 0.978 87 D CA 1.380 55.308 54.000 -0.120 0.000 0.833 87 D CB -0.211 40.571 40.800 -0.030 0.000 0.961 87 D HN 0.616 nan 8.370 nan 0.000 0.470 88 Y N -0.053 120.263 120.300 0.027 0.000 2.333 88 Y HA -0.019 4.532 4.550 0.002 0.000 0.290 88 Y C 1.860 177.757 175.900 -0.004 0.000 1.144 88 Y CA 0.318 58.433 58.100 0.024 0.000 1.228 88 Y CB -0.955 37.537 38.460 0.053 0.000 0.985 88 Y HN -0.102 nan 8.280 nan 0.000 0.542 89 L N 1.039 122.217 121.223 -0.075 0.000 2.191 89 L HA -0.122 4.220 4.340 0.002 0.000 0.212 89 L C 2.032 178.891 176.870 -0.018 0.000 1.103 89 L CA 1.503 56.332 54.840 -0.019 0.000 0.769 89 L CB -0.634 41.357 42.059 -0.113 0.000 0.908 89 L HN 0.208 nan 8.230 nan 0.000 0.438 90 K N -1.010 119.373 120.400 -0.028 0.000 2.442 90 K HA -0.092 4.230 4.320 0.002 0.000 0.198 90 K C 1.803 178.398 176.600 -0.009 0.000 1.042 90 K CA 0.610 56.883 56.287 -0.023 0.000 0.958 90 K CB -0.057 32.428 32.500 -0.025 0.000 0.766 90 K HN 0.300 nan 8.250 nan 0.000 0.474 91 R N 0.393 120.901 120.500 0.013 0.000 2.299 91 R HA 0.055 4.397 4.340 0.002 0.000 0.197 91 R C -0.066 176.227 176.300 -0.012 0.000 0.971 91 R CA 0.119 56.224 56.100 0.009 0.000 1.030 91 R CB 0.431 30.753 30.300 0.037 0.000 0.932 91 R HN -0.105 nan 8.270 nan 0.000 0.477 92 V N 2.411 122.315 119.914 -0.016 0.000 2.350 92 V HA 0.142 4.264 4.120 0.002 0.000 0.276 92 V C 0.137 176.207 176.094 -0.040 0.000 1.028 92 V CA -0.659 61.625 62.300 -0.025 0.000 0.860 92 V CB 1.423 33.239 31.823 -0.010 0.000 0.990 92 V HN 0.075 nan 8.190 nan 0.000 0.453 93 K N 4.078 124.427 120.400 -0.084 0.000 2.249 93 K HA 0.252 4.574 4.320 0.002 0.000 0.280 93 K C 0.386 176.913 176.600 -0.121 0.000 1.033 93 K CA -0.226 55.992 56.287 -0.114 0.000 0.946 93 K CB 0.376 32.779 32.500 -0.163 0.000 1.005 93 K HN 0.864 nan 8.250 nan 0.000 0.469 94 N N 1.366 120.015 118.700 -0.085 0.000 2.714 94 N HA -0.227 4.515 4.740 0.002 0.000 0.253 94 N C 0.521 176.017 175.510 -0.024 0.000 1.024 94 N CA 0.782 53.793 53.050 -0.066 0.000 0.726 94 N CB -1.681 36.747 38.487 -0.099 0.000 0.908 94 N HN 1.059 nan 8.380 nan 0.000 0.542 95 G N -1.807 106.987 108.800 -0.009 0.000 2.162 95 G HA2 -0.468 3.494 3.960 0.002 0.000 0.260 95 G HA3 -0.468 3.494 3.960 0.002 0.000 0.260 95 G C 0.678 175.584 174.900 0.011 0.000 0.976 95 G CA 0.528 45.622 45.100 -0.009 0.000 0.655 95 G HN 0.501 nan 8.290 nan 0.000 0.533 96 Y N 0.923 121.167 120.300 -0.093 0.000 2.241 96 Y HA -0.045 4.506 4.550 0.002 0.000 0.286 96 Y C 2.844 178.714 175.900 -0.050 0.000 1.166 96 Y CA 2.405 60.468 58.100 -0.061 0.000 1.203 96 Y CB -0.560 37.907 38.460 0.012 0.000 0.977 96 Y HN 0.513 nan 8.280 nan 0.000 0.529 97 A N -0.137 122.678 122.820 -0.009 0.000 1.858 97 A HA -0.190 4.132 4.320 0.002 0.000 0.216 97 A C 2.040 179.570 177.584 -0.089 0.000 1.190 97 A CA 1.882 53.898 52.037 -0.035 0.000 0.617 97 A CB -0.662 18.328 19.000 -0.018 0.000 0.827 97 A HN 0.447 nan 8.150 nan 0.000 0.443 98 E N 0.335 120.474 120.200 -0.101 0.000 2.153 98 E HA -0.123 4.228 4.350 0.002 0.000 0.194 98 E C 1.928 178.425 176.600 -0.171 0.000 0.988 98 E CA 0.971 57.310 56.400 -0.101 0.000 0.811 98 E CB -0.113 29.543 29.700 -0.073 0.000 0.746 98 E HN 0.449 nan 8.360 nan 0.000 0.466 99 K N -0.065 120.133 120.400 -0.337 0.000 2.127 99 K HA -0.178 4.143 4.320 0.002 0.000 0.208 99 K C 0.633 176.939 176.600 -0.490 0.000 1.047 99 K CA 1.227 57.198 56.287 -0.526 0.000 0.927 99 K CB -0.234 31.704 32.500 -0.938 0.000 0.716 99 K HN 0.329 nan 8.250 nan 0.000 0.450 100 Y N 0.063 120.303 120.300 -0.100 0.000 2.746 100 Y HA 0.338 4.890 4.550 0.003 0.000 0.312 100 Y C 0.418 176.317 175.900 -0.003 0.000 1.117 100 Y CA -0.959 57.105 58.100 -0.061 0.000 1.324 100 Y CB -0.404 37.999 38.460 -0.096 0.000 1.173 100 Y HN -0.089 nan 8.280 nan 0.000 0.529 101 A N 0.559 123.424 122.820 0.074 0.000 2.511 101 A HA 0.417 4.738 4.320 0.002 0.000 0.242 101 A C -0.138 177.529 177.584 0.139 0.000 1.069 101 A CA -0.122 51.960 52.037 0.076 0.000 0.763 101 A CB 0.126 19.135 19.000 0.016 0.000 1.001 101 A HN 0.145 nan 8.150 nan 0.000 0.498 102 V N 4.172 124.217 119.914 0.219 0.000 2.357 102 V HA 0.280 4.402 4.120 0.002 0.000 0.284 102 V C -0.015 176.226 176.094 0.245 0.000 1.018 102 V CA -0.655 61.802 62.300 0.261 0.000 0.841 102 V CB 0.785 32.825 31.823 0.360 0.000 0.991 102 V HN 1.022 nan 8.190 nan 0.000 0.437 103 N N 4.152 122.945 118.700 0.154 0.000 2.740 103 N HA -0.203 4.538 4.740 0.002 0.000 0.248 103 N C 0.699 176.252 175.510 0.072 0.000 1.062 103 N CA 1.221 54.339 53.050 0.113 0.000 0.704 103 N CB -0.879 37.691 38.487 0.137 0.000 0.968 103 N HN 1.048 nan 8.380 nan 0.000 0.547 104 E N -3.043 117.187 120.200 0.050 0.000 3.799 104 E HA -0.284 4.068 4.350 0.002 0.000 0.320 104 E C -0.472 176.113 176.600 -0.024 0.000 0.760 104 E CA 1.437 57.844 56.400 0.012 0.000 1.153 104 E CB -0.721 28.984 29.700 0.008 0.000 1.589 104 E HN 0.607 nan 8.360 nan 0.000 0.448 105 K N 0.555 120.930 120.400 -0.042 0.000 2.267 105 K HA 0.600 4.921 4.320 0.002 0.000 0.246 105 K C -0.393 176.016 176.600 -0.320 0.000 0.954 105 K CA -0.743 55.428 56.287 -0.194 0.000 0.824 105 K CB 2.676 35.014 32.500 -0.271 0.000 1.167 105 K HN -0.180 nan 8.250 nan 0.000 0.431 106 V N 3.055 122.751 119.914 -0.364 0.000 2.394 106 V HA 0.164 4.286 4.120 0.002 0.000 0.282 106 V C -0.591 175.289 176.094 -0.358 0.000 1.031 106 V CA -0.249 61.903 62.300 -0.248 0.000 0.881 106 V CB 0.518 32.264 31.823 -0.128 0.000 0.982 106 V HN 0.753 nan 8.190 nan 0.000 0.451 107 Y N 2.194 122.532 120.300 0.063 0.000 2.500 107 Y HA 0.354 4.905 4.550 0.002 0.000 0.246 107 Y C 0.942 176.844 175.900 0.003 0.000 1.146 107 Y CA -0.328 57.815 58.100 0.071 0.000 1.230 107 Y CB 0.624 39.158 38.460 0.123 0.000 1.214 107 Y HN 0.586 nan 8.280 nan 0.000 0.526 108 N N 0.365 119.134 118.700 0.114 0.000 2.260 108 N HA 0.347 5.089 4.740 0.002 0.000 0.293 108 N C -1.811 173.714 175.510 0.026 0.000 1.058 108 N CA -0.279 52.798 53.050 0.046 0.000 0.824 108 N CB 2.470 40.959 38.487 0.004 0.000 1.551 108 N HN -0.237 nan 8.380 nan 0.000 0.475 109 V N 4.607 124.513 119.914 -0.013 0.000 2.304 109 V HA 0.357 4.478 4.120 0.002 0.000 0.269 109 V C -2.135 173.728 176.094 -0.385 0.000 1.036 109 V CA -1.347 60.823 62.300 -0.217 0.000 0.840 109 V CB 0.848 32.467 31.823 -0.341 0.000 1.036 109 V HN 0.546 nan 8.190 nan 0.000 0.466 110 P HA 0.328 nan 4.420 nan 0.000 0.283 110 P C 0.169 177.464 177.300 -0.009 0.000 1.412 110 P CA -0.351 62.746 63.100 -0.004 0.000 0.912 110 P CB 0.580 32.416 31.700 0.227 0.000 1.132 111 F N 1.063 121.018 119.950 0.008 0.000 2.456 111 F HA 0.028 4.556 4.527 0.002 0.000 0.298 111 F C 1.440 177.289 175.800 0.081 0.000 1.104 111 F CA 0.980 58.944 58.000 -0.061 0.000 1.435 111 F CB -0.168 38.630 39.000 -0.338 0.000 1.078 111 F HN 0.227 nan 8.300 nan 0.000 0.546 112 T N -2.482 112.289 114.554 0.361 0.000 2.885 112 T HA 0.771 5.122 4.350 0.002 0.000 0.322 112 T C -1.008 173.959 174.700 0.446 0.000 1.387 112 T CA -0.928 61.403 62.100 0.385 0.000 1.041 112 T CB 1.537 70.646 68.868 0.402 0.000 1.287 112 T HN 0.071 nan 8.240 nan 0.000 0.491 113 A N 2.229 125.278 122.820 0.382 0.000 2.324 113 A HA 0.814 5.136 4.320 0.002 0.000 0.330 113 A C 0.047 177.836 177.584 0.342 0.000 1.165 113 A CA -1.006 51.264 52.037 0.388 0.000 0.813 113 A CB 0.425 19.529 19.000 0.174 0.000 1.197 113 A HN 1.018 nan 8.150 nan 0.000 0.484 114 N N 0.670 119.632 118.700 0.438 0.000 2.458 114 N HA 0.758 5.499 4.740 0.002 0.000 0.271 114 N C -0.183 175.508 175.510 0.302 0.000 1.210 114 N CA 0.062 53.372 53.050 0.434 0.000 0.978 114 N CB 1.220 40.160 38.487 0.755 0.000 1.206 114 N HN 0.839 nan 8.380 nan 0.000 0.536 115 A N -1.028 121.873 122.820 0.135 0.000 2.566 115 A HA 0.738 5.060 4.320 0.002 0.000 0.291 115 A C -1.965 175.590 177.584 -0.048 0.000 1.278 115 A CA -0.630 51.417 52.037 0.017 0.000 0.711 115 A CB 0.821 19.724 19.000 -0.161 0.000 1.332 115 A HN 0.745 nan 8.150 nan 0.000 0.478 116 Y N -1.157 119.003 120.300 -0.233 0.000 2.390 116 Y HA 0.545 5.096 4.550 0.002 0.000 0.324 116 Y C 0.030 175.774 175.900 -0.259 0.000 1.151 116 Y CA 0.399 58.343 58.100 -0.260 0.000 1.053 116 Y CB 1.578 39.958 38.460 -0.134 0.000 1.277 116 Y HN 1.286 nan 8.280 nan 0.000 0.432 117 G N 3.905 112.330 108.800 -0.624 0.000 2.815 117 G HA2 0.502 4.464 3.960 0.002 0.000 0.305 117 G HA3 0.502 4.464 3.960 0.002 0.000 0.305 117 G C -2.044 172.460 174.900 -0.661 0.000 1.277 117 G CA -0.924 43.881 45.100 -0.492 0.000 0.795 117 G HN 0.363 nan 8.290 nan 0.000 0.528 118 I N 1.096 121.190 120.570 -0.794 0.000 2.330 118 I HA 0.336 4.508 4.170 0.002 0.000 0.289 118 I C -0.758 174.958 176.117 -0.668 0.000 1.001 118 I CA -1.215 59.619 61.300 -0.776 0.000 1.193 118 I CB 0.575 37.904 38.000 -1.117 0.000 1.345 118 I HN 0.307 nan 8.210 nan 0.000 0.461 119 Y N 7.062 127.134 120.300 -0.380 0.000 2.411 119 Y HA 0.264 4.816 4.550 0.003 0.000 0.333 119 Y C 0.325 176.189 175.900 -0.060 0.000 1.186 119 Y CA 0.299 58.223 58.100 -0.293 0.000 1.381 119 Y CB 0.443 38.528 38.460 -0.625 0.000 1.273 119 Y HN 0.547 nan 8.280 nan 0.000 0.546 120 Y N -0.162 120.229 120.300 0.153 0.000 2.625 120 Y HA 0.447 4.998 4.550 0.002 0.000 0.338 120 Y C -1.041 175.040 175.900 0.301 0.000 1.123 120 Y CA -1.549 56.669 58.100 0.196 0.000 1.046 120 Y CB 1.303 39.628 38.460 -0.225 0.000 1.299 120 Y HN 0.505 nan 8.280 nan 0.000 0.464 121 N N 2.662 121.408 118.700 0.076 0.000 2.521 121 N HA 0.117 4.859 4.740 0.002 0.000 0.236 121 N C 0.117 175.496 175.510 -0.217 0.000 1.067 121 N CA 0.036 52.922 53.050 -0.273 0.000 0.939 121 N CB 0.908 39.041 38.487 -0.591 0.000 1.201 121 N HN 0.864 nan 8.380 nan 0.000 0.511 122 K N 1.735 121.969 120.400 -0.277 0.000 2.211 122 K HA -0.147 4.174 4.320 0.002 0.000 0.204 122 K C 0.411 177.062 176.600 0.086 0.000 1.047 122 K CA 1.393 57.599 56.287 -0.135 0.000 0.935 122 K CB 0.348 32.769 32.500 -0.131 0.000 0.728 122 K HN 0.459 nan 8.250 nan 0.000 0.452 123 D N 0.069 120.490 120.400 0.035 0.000 2.137 123 D HA -0.087 4.555 4.640 0.002 0.000 0.202 123 D C 1.748 178.081 176.300 0.056 0.000 0.970 123 D CA 0.954 54.983 54.000 0.048 0.000 0.837 123 D CB 0.198 41.020 40.800 0.037 0.000 0.981 123 D HN -0.050 nan 8.370 nan 0.000 0.475 124 K N 0.074 120.492 120.400 0.029 0.000 2.062 124 K HA -0.041 4.281 4.320 0.002 0.000 0.205 124 K C 2.012 178.721 176.600 0.182 0.000 1.051 124 K CA 0.487 56.810 56.287 0.060 0.000 0.941 124 K CB -0.796 31.706 32.500 0.004 0.000 0.719 124 K HN 0.181 nan 8.250 nan 0.000 0.440 125 F N 2.091 122.063 119.950 0.037 0.000 2.154 125 F HA -0.233 4.296 4.527 0.002 0.000 0.301 125 F C 2.539 178.368 175.800 0.048 0.000 1.087 125 F CA 1.611 59.658 58.000 0.078 0.000 1.274 125 F CB -0.644 38.480 39.000 0.207 0.000 1.009 125 F HN 0.198 nan 8.300 nan 0.000 0.485 126 E N 0.461 120.805 120.200 0.240 0.000 2.007 126 E HA -0.240 4.112 4.350 0.002 0.000 0.194 126 E C 2.222 178.860 176.600 0.063 0.000 0.999 126 E CA 1.857 58.333 56.400 0.127 0.000 0.811 126 E CB -0.504 29.257 29.700 0.102 0.000 0.762 126 E HN 0.440 nan 8.360 nan 0.000 0.450 127 E N -0.232 119.997 120.200 0.048 0.000 2.085 127 E HA -0.197 4.155 4.350 0.002 0.000 0.194 127 E C 2.097 178.692 176.600 -0.009 0.000 0.994 127 E CA 1.487 57.896 56.400 0.015 0.000 0.801 127 E CB -0.155 29.549 29.700 0.006 0.000 0.743 127 E HN 0.372 nan 8.360 nan 0.000 0.453 128 L N -0.845 120.362 121.223 -0.028 0.000 2.395 128 L HA 0.094 4.435 4.340 0.002 0.000 0.218 128 L C 1.281 178.107 176.870 -0.073 0.000 1.130 128 L CA 0.499 55.298 54.840 -0.067 0.000 0.826 128 L CB -0.019 41.968 42.059 -0.120 0.000 0.941 128 L HN 0.376 nan 8.230 nan 0.000 0.451 129 G N 1.172 109.941 108.800 -0.051 0.000 2.303 129 G HA2 -0.217 3.744 3.960 0.002 0.000 0.260 129 G HA3 -0.217 3.744 3.960 0.002 0.000 0.260 129 G C -0.437 174.419 174.900 -0.073 0.000 1.106 129 G CA -0.335 44.742 45.100 -0.040 0.000 0.900 129 G HN 0.184 nan 8.290 nan 0.000 0.495 130 L N -0.499 120.658 121.223 -0.109 0.000 2.362 130 L HA 0.742 5.083 4.340 0.002 0.000 0.271 130 L C 0.197 177.038 176.870 -0.049 0.000 1.002 130 L CA -1.051 53.674 54.840 -0.191 0.000 0.818 130 L CB 2.047 43.806 42.059 -0.501 0.000 1.298 130 L HN -0.024 nan 8.230 nan 0.000 0.420 131 K N 1.713 122.082 120.400 -0.052 0.000 2.345 131 K HA 0.425 4.747 4.320 0.002 0.000 0.255 131 K C -0.849 175.691 176.600 -0.101 0.000 0.934 131 K CA -0.952 55.328 56.287 -0.011 0.000 0.801 131 K CB 2.959 35.441 32.500 -0.029 0.000 1.137 131 K HN 0.244 nan 8.250 nan 0.000 0.424 132 V N 5.002 124.805 119.914 -0.185 0.000 2.872 132 V HA -0.075 4.046 4.120 0.002 0.000 0.302 132 V C -1.760 174.069 176.094 -0.441 0.000 1.166 132 V CA -0.159 61.828 62.300 -0.522 0.000 1.298 132 V CB 0.173 31.651 31.823 -0.575 0.000 0.894 132 V HN 0.697 nan 8.190 nan 0.000 0.509 133 P HA 0.391 nan 4.420 nan 0.000 0.287 133 P C -0.552 176.592 177.300 -0.259 0.000 1.270 133 P CA -0.551 62.363 63.100 -0.310 0.000 0.844 133 P CB 1.304 32.864 31.700 -0.234 0.000 1.068 134 E N -0.187 119.935 120.200 -0.130 0.000 2.601 134 E HA 0.142 4.493 4.350 0.002 0.000 0.219 134 E C 0.247 176.792 176.600 -0.092 0.000 0.964 134 E CA -0.054 56.284 56.400 -0.103 0.000 1.050 134 E CB 0.822 30.469 29.700 -0.088 0.000 1.068 134 E HN 0.608 nan 8.360 nan 0.000 0.496 135 T N -3.810 110.711 114.554 -0.054 0.000 2.816 135 T HA 0.161 4.512 4.350 0.002 0.000 0.299 135 T C -0.153 174.626 174.700 0.131 0.000 1.230 135 T CA -0.863 61.182 62.100 -0.092 0.000 1.007 135 T CB 0.641 69.447 68.868 -0.103 0.000 1.289 135 T HN -0.059 nan 8.240 nan 0.000 0.508 136 W N 0.927 122.294 121.300 0.112 0.000 2.358 136 W HA 0.024 4.687 4.660 0.006 0.000 0.303 136 W C 1.588 178.197 176.519 0.150 0.000 1.208 136 W CA 1.258 58.707 57.345 0.174 0.000 1.274 136 W CB -1.344 28.184 29.460 0.114 0.000 1.138 136 W HN 0.750 nan 8.180 nan 0.000 0.515 137 D N 0.000 120.581 120.400 0.302 0.000 2.123 137 D HA -0.182 4.459 4.640 0.002 0.000 0.196 137 D C 1.801 178.201 176.300 0.167 0.000 0.992 137 D CA 1.628 55.741 54.000 0.188 0.000 0.833 137 D CB -0.602 40.266 40.800 0.113 0.000 0.954 137 D HN 0.298 nan 8.370 nan 0.000 0.455 138 E N -0.923 119.372 120.200 0.157 0.000 2.204 138 E HA -0.124 4.227 4.350 0.002 0.000 0.194 138 E C 1.647 178.379 176.600 0.220 0.000 0.989 138 E CA 0.230 56.703 56.400 0.122 0.000 0.824 138 E CB -0.011 29.721 29.700 0.054 0.000 0.756 138 E HN 0.139 nan 8.360 nan 0.000 0.477 139 F N 1.811 121.823 119.950 0.104 0.000 2.187 139 F HA -0.011 4.518 4.527 0.004 0.000 0.295 139 F C 1.663 177.547 175.800 0.140 0.000 1.091 139 F CA 1.134 59.222 58.000 0.146 0.000 1.308 139 F CB -0.202 38.953 39.000 0.258 0.000 1.030 139 F HN -0.061 nan 8.300 nan 0.000 0.487 140 E N -0.376 119.915 120.200 0.153 0.000 2.038 140 E HA -0.319 4.033 4.350 0.002 0.000 0.195 140 E C 2.047 178.663 176.600 0.026 0.000 1.000 140 E CA 1.626 58.040 56.400 0.023 0.000 0.803 140 E CB -0.366 29.363 29.700 0.050 0.000 0.750 140 E HN 0.246 nan 8.360 nan 0.000 0.448 141 Q N 0.799 120.635 119.800 0.060 0.000 2.167 141 Q HA -0.137 4.205 4.340 0.002 0.000 0.202 141 Q C 1.969 177.969 176.000 0.000 0.000 0.970 141 Q CA 0.798 56.615 55.803 0.023 0.000 0.855 141 Q CB -0.185 28.567 28.738 0.025 0.000 0.911 141 Q HN 0.245 nan 8.270 nan 0.000 0.438 142 L N -0.837 120.409 121.223 0.038 0.000 2.083 142 L HA -0.080 4.262 4.340 0.002 0.000 0.209 142 L C 1.863 178.692 176.870 -0.069 0.000 1.083 142 L CA 1.548 56.386 54.840 -0.004 0.000 0.752 142 L CB -0.614 41.518 42.059 0.122 0.000 0.899 142 L HN 0.135 nan 8.230 nan 0.000 0.433 143 V N -0.763 119.112 119.914 -0.066 0.000 2.446 143 V HA -0.154 3.967 4.120 0.002 0.000 0.244 143 V C 2.478 178.506 176.094 -0.109 0.000 1.039 143 V CA 1.408 63.624 62.300 -0.141 0.000 1.045 143 V CB -0.428 31.296 31.823 -0.165 0.000 0.681 143 V HN 0.400 nan 8.190 nan 0.000 0.459 144 K N 0.145 120.502 120.400 -0.073 0.000 2.103 144 K HA -0.216 4.105 4.320 0.002 0.000 0.207 144 K C 1.838 178.397 176.600 -0.068 0.000 1.048 144 K CA 1.908 58.160 56.287 -0.059 0.000 0.930 144 K CB -0.282 32.195 32.500 -0.039 0.000 0.716 144 K HN 0.422 nan 8.250 nan 0.000 0.444 145 D N 0.915 121.268 120.400 -0.079 0.000 2.097 145 D HA -0.124 4.517 4.640 0.002 0.000 0.195 145 D C 1.849 178.081 176.300 -0.115 0.000 0.989 145 D CA 0.999 54.943 54.000 -0.093 0.000 0.827 145 D CB -0.191 40.543 40.800 -0.110 0.000 0.966 145 D HN 0.125 nan 8.370 nan 0.000 0.456 146 I N 0.334 120.817 120.570 -0.146 0.000 2.208 146 I HA -0.248 3.923 4.170 0.002 0.000 0.245 146 I C 2.319 178.372 176.117 -0.107 0.000 1.097 146 I CA 0.702 61.911 61.300 -0.151 0.000 1.363 146 I CB -0.228 37.665 38.000 -0.178 0.000 1.051 146 I HN -0.067 nan 8.210 nan 0.000 0.413 147 V N 1.183 121.039 119.914 -0.097 0.000 2.237 147 V HA -0.293 3.828 4.120 0.002 0.000 0.245 147 V C 2.650 178.711 176.094 -0.056 0.000 1.046 147 V CA 2.010 64.268 62.300 -0.070 0.000 1.007 147 V CB -1.022 30.764 31.823 -0.062 0.000 0.638 147 V HN 0.523 nan 8.190 nan 0.000 0.445 148 A N -1.041 121.746 122.820 -0.056 0.000 2.245 148 A HA -0.212 4.109 4.320 0.002 0.000 0.217 148 A C 2.045 179.601 177.584 -0.047 0.000 1.171 148 A CA 1.627 53.637 52.037 -0.046 0.000 0.688 148 A CB -0.409 18.565 19.000 -0.045 0.000 0.781 148 A HN 0.589 nan 8.150 nan 0.000 0.479 149 K N -2.106 118.260 120.400 -0.057 0.000 2.387 149 K HA 0.293 4.614 4.320 0.002 0.000 0.203 149 K C 0.882 177.454 176.600 -0.046 0.000 1.030 149 K CA 0.448 56.702 56.287 -0.055 0.000 1.099 149 K CB 0.406 32.863 32.500 -0.072 0.000 0.863 149 K HN 0.587 nan 8.250 nan 0.000 0.529 150 G N 1.188 109.964 108.800 -0.041 0.000 2.159 150 G HA2 -0.182 3.779 3.960 0.002 0.000 0.227 150 G HA3 -0.182 3.779 3.960 0.002 0.000 0.227 150 G C -0.085 174.796 174.900 -0.031 0.000 0.986 150 G CA -0.244 44.838 45.100 -0.031 0.000 0.651 150 G HN 0.139 nan 8.290 nan 0.000 0.523 151 Q N 0.367 120.142 119.800 -0.041 0.000 2.297 151 Q HA 0.663 5.004 4.340 0.002 0.000 0.269 151 Q C -0.177 175.800 176.000 -0.037 0.000 1.051 151 Q CA -0.160 55.619 55.803 -0.039 0.000 0.869 151 Q CB 1.500 30.206 28.738 -0.052 0.000 1.346 151 Q HN 0.237 nan 8.270 nan 0.000 0.457 152 T N 2.132 116.674 114.554 -0.021 0.000 2.767 152 T HA 0.289 4.640 4.350 0.002 0.000 0.288 152 T C -1.849 172.832 174.700 -0.031 0.000 0.963 152 T CA -1.394 60.697 62.100 -0.015 0.000 1.019 152 T CB 1.180 70.061 68.868 0.022 0.000 0.923 152 T HN 0.256 nan 8.240 nan 0.000 0.468 153 P HA 0.111 nan 4.420 nan 0.000 0.215 153 P C -0.233 176.891 177.300 -0.292 0.000 1.157 153 P CA 0.695 63.629 63.100 -0.276 0.000 0.856 153 P CB 0.203 31.606 31.700 -0.495 0.000 0.786 154 F N -1.151 118.827 119.950 0.047 0.000 2.532 154 F HA 0.610 5.138 4.527 0.002 0.000 0.321 154 F C 0.821 176.632 175.800 0.019 0.000 1.089 154 F CA -1.229 56.790 58.000 0.032 0.000 0.926 154 F CB 1.500 40.461 39.000 -0.066 0.000 1.168 154 F HN -0.281 nan 8.300 nan 0.000 0.459 155 G N 4.257 113.235 108.800 0.296 0.000 2.547 155 G HA2 0.577 4.539 3.960 0.002 0.000 0.327 155 G HA3 0.577 4.539 3.960 0.002 0.000 0.327 155 G C -1.009 173.956 174.900 0.108 0.000 1.118 155 G CA -0.312 44.898 45.100 0.183 0.000 1.022 155 G HN 0.335 nan 8.290 nan 0.000 0.464 156 I N 2.247 122.857 120.570 0.067 0.000 2.378 156 I HA 0.360 4.531 4.170 0.002 0.000 0.291 156 I C 0.617 176.850 176.117 0.194 0.000 0.992 156 I CA -1.332 59.985 61.300 0.028 0.000 1.154 156 I CB 1.572 39.452 38.000 -0.200 0.000 1.315 156 I HN 0.488 nan 8.210 nan 0.000 0.448 157 A N 5.067 127.963 122.820 0.126 0.000 2.805 157 A HA 0.467 4.789 4.320 0.002 0.000 0.301 157 A C 1.422 179.098 177.584 0.154 0.000 1.557 157 A CA -0.031 52.082 52.037 0.126 0.000 1.254 157 A CB -0.495 18.535 19.000 0.049 0.000 1.114 157 A HN 0.961 nan 8.150 nan 0.000 0.553 158 G N 1.507 110.461 108.800 0.257 0.000 2.498 158 G HA2 0.058 4.020 3.960 0.002 0.000 0.219 158 G HA3 0.058 4.020 3.960 0.002 0.000 0.219 158 G C 1.035 175.937 174.900 0.003 0.000 1.119 158 G CA 1.019 46.211 45.100 0.154 0.000 0.766 158 G HN 1.060 nan 8.290 nan 0.000 0.552 159 A N -0.617 122.209 122.820 0.009 0.000 2.387 159 A HA 0.387 4.709 4.320 0.002 0.000 0.234 159 A C 0.200 177.807 177.584 0.039 0.000 1.253 159 A CA -0.041 52.002 52.037 0.009 0.000 0.894 159 A CB 0.497 19.502 19.000 0.009 0.000 0.963 159 A HN 0.104 nan 8.150 nan 0.000 0.508 160 D N -0.168 120.231 120.400 -0.001 0.000 2.405 160 D HA 0.448 5.089 4.640 0.002 0.000 0.264 160 D C 0.867 177.009 176.300 -0.262 0.000 1.240 160 D CA 0.326 54.278 54.000 -0.080 0.000 0.893 160 D CB 1.226 41.953 40.800 -0.123 0.000 1.198 160 D HN 0.131 nan 8.370 nan 0.000 0.514 161 A N 1.995 124.781 122.820 -0.057 0.000 2.015 161 A HA -0.100 4.221 4.320 0.002 0.000 0.219 161 A C 1.869 179.391 177.584 -0.103 0.000 1.163 161 A CA 0.419 52.446 52.037 -0.016 0.000 0.646 161 A CB -0.612 18.453 19.000 0.108 0.000 0.806 161 A HN 0.719 nan 8.150 nan 0.000 0.448 162 W N 1.044 122.191 121.300 -0.256 0.000 2.525 162 W HA -0.127 4.534 4.660 0.002 0.000 0.259 162 W C 1.348 177.763 176.519 -0.174 0.000 1.253 162 W CA 1.539 58.516 57.345 -0.613 0.000 1.262 162 W CB -1.635 27.445 29.460 -0.633 0.000 1.122 162 W HN 0.452 nan 8.180 nan 0.000 0.607 163 T N -0.008 114.038 114.554 -0.848 0.000 2.977 163 T HA -0.067 4.285 4.350 0.002 0.000 0.271 163 T C 1.456 176.207 174.700 0.085 0.000 1.105 163 T CA 0.888 62.665 62.100 -0.538 0.000 1.116 163 T CB -0.648 67.876 68.868 -0.574 0.000 0.878 163 T HN 0.261 nan 8.240 nan 0.000 0.509 164 L N 0.751 122.025 121.223 0.085 0.000 3.141 164 L HA 0.451 4.793 4.340 0.002 0.000 0.267 164 L C 1.723 178.755 176.870 0.270 0.000 1.281 164 L CA -0.415 54.551 54.840 0.211 0.000 1.037 164 L CB 0.075 42.175 42.059 0.067 0.000 1.407 164 L HN 0.076 nan 8.230 nan 0.000 0.566 165 N N 1.266 120.157 118.700 0.319 0.000 2.148 165 N HA -0.085 4.656 4.740 0.002 0.000 0.186 165 N C 1.916 177.644 175.510 0.364 0.000 1.031 165 N CA 1.695 55.029 53.050 0.473 0.000 0.848 165 N CB 0.043 38.811 38.487 0.467 0.000 1.005 165 N HN 0.275 nan 8.380 nan 0.000 0.427 166 G N -0.721 108.080 108.800 0.002 0.000 2.440 166 G HA2 -0.301 3.660 3.960 0.002 0.000 0.218 166 G HA3 -0.301 3.660 3.960 0.002 0.000 0.218 166 G C 1.537 176.069 174.900 -0.613 0.000 1.154 166 G CA 0.939 45.580 45.100 -0.765 0.000 0.767 166 G HN 0.444 nan 8.290 nan 0.000 0.552 167 Y N 1.488 121.525 120.300 -0.437 0.000 2.053 167 Y HA -0.231 4.321 4.550 0.004 0.000 0.277 167 Y C 2.788 178.736 175.900 0.080 0.000 1.159 167 Y CA 2.364 60.489 58.100 0.041 0.000 1.125 167 Y CB -0.151 38.393 38.460 0.139 0.000 0.969 167 Y HN 0.281 nan 8.280 nan 0.000 0.492 168 N N -0.400 118.510 118.700 0.351 0.000 2.290 168 N HA -0.121 4.621 4.740 0.002 0.000 0.179 168 N C 1.688 177.491 175.510 0.488 0.000 1.016 168 N CA 1.270 54.530 53.050 0.350 0.000 0.871 168 N CB -0.209 38.488 38.487 0.350 0.000 0.987 168 N HN 0.488 nan 8.380 nan 0.000 0.431 169 Q N 0.174 120.321 119.800 0.578 0.000 2.045 169 Q HA -0.145 4.197 4.340 0.002 0.000 0.206 169 Q C 1.920 178.107 176.000 0.311 0.000 0.991 169 Q CA 1.335 57.451 55.803 0.522 0.000 0.851 169 Q CB -0.312 28.657 28.738 0.385 0.000 0.911 169 Q HN 0.408 nan 8.270 nan 0.000 0.418 170 L N 0.020 121.315 121.223 0.121 0.000 2.450 170 L HA -0.163 4.179 4.340 0.002 0.000 0.224 170 L C 2.256 179.145 176.870 0.030 0.000 1.149 170 L CA 0.490 55.355 54.840 0.043 0.000 0.816 170 L CB -0.394 41.637 42.059 -0.047 0.000 0.932 170 L HN 0.228 nan 8.230 nan 0.000 0.449 171 A N -0.355 122.454 122.820 -0.020 0.000 1.874 171 A HA -0.096 4.226 4.320 0.002 0.000 0.214 171 A C 1.895 179.406 177.584 -0.123 0.000 1.189 171 A CA 0.888 52.827 52.037 -0.164 0.000 0.615 171 A CB -0.531 18.282 19.000 -0.313 0.000 0.830 171 A HN 0.261 nan 8.150 nan 0.000 0.443 172 F N 0.518 120.568 119.950 0.166 0.000 2.186 172 F HA -0.018 4.510 4.527 0.002 0.000 0.299 172 F C 2.786 178.691 175.800 0.174 0.000 1.090 172 F CA 0.731 58.848 58.000 0.195 0.000 1.307 172 F CB -0.659 38.512 39.000 0.285 0.000 1.019 172 F HN 0.250 nan 8.300 nan 0.000 0.489 173 A N 0.254 123.265 122.820 0.318 0.000 1.884 173 A HA -0.294 4.027 4.320 0.002 0.000 0.219 173 A C 2.288 179.977 177.584 0.175 0.000 1.197 173 A CA 2.932 55.095 52.037 0.210 0.000 0.637 173 A CB -1.536 17.552 19.000 0.146 0.000 0.827 173 A HN 0.428 nan 8.150 nan 0.000 0.450 174 T N -3.320 111.350 114.554 0.194 0.000 3.067 174 T HA 0.414 4.766 4.350 0.002 0.000 0.261 174 T C 1.728 176.609 174.700 0.302 0.000 1.110 174 T CA 1.206 63.435 62.100 0.216 0.000 1.113 174 T CB -0.088 68.960 68.868 0.300 0.000 0.917 174 T HN 0.539 nan 8.240 nan 0.000 0.499 175 A N 2.385 125.405 122.820 0.334 0.000 1.874 175 A HA 0.066 4.388 4.320 0.002 0.000 0.214 175 A C 2.636 180.324 177.584 0.173 0.000 1.189 175 A CA 1.729 53.963 52.037 0.328 0.000 0.615 175 A CB -1.198 17.917 19.000 0.191 0.000 0.830 175 A HN 0.653 nan 8.150 nan 0.000 0.443 176 T N -4.416 110.231 114.554 0.155 0.000 3.113 176 T HA 0.380 4.731 4.350 0.002 0.000 0.256 176 T C 1.324 176.075 174.700 0.085 0.000 1.131 176 T CA 1.228 63.391 62.100 0.106 0.000 1.074 176 T CB 0.095 69.050 68.868 0.146 0.000 0.944 176 T HN 1.728 nan 8.240 nan 0.000 0.516 177 G N -0.419 108.432 108.800 0.084 0.000 2.159 177 G HA2 0.291 4.252 3.960 0.002 0.000 0.227 177 G HA3 0.291 4.252 3.960 0.002 0.000 0.227 177 G C 0.546 175.475 174.900 0.048 0.000 0.986 177 G CA -0.234 44.894 45.100 0.047 0.000 0.651 177 G HN 1.651 nan 8.290 nan 0.000 0.523 178 G N -2.218 106.626 108.800 0.074 0.000 2.351 178 G HA2 0.552 4.513 3.960 0.002 0.000 0.279 178 G HA3 0.552 4.513 3.960 0.002 0.000 0.279 178 G C 0.798 175.756 174.900 0.096 0.000 1.297 178 G CA 1.021 46.162 45.100 0.067 0.000 0.886 178 G HN 1.441 nan 8.290 nan 0.000 0.493 179 G N -0.390 108.462 108.800 0.086 0.000 2.447 179 G HA2 0.148 4.109 3.960 0.002 0.000 0.211 179 G HA3 0.148 4.109 3.960 0.002 0.000 0.211 179 G C 1.597 176.579 174.900 0.138 0.000 1.184 179 G CA 1.638 46.801 45.100 0.105 0.000 0.813 179 G HN 0.551 nan 8.290 nan 0.000 0.540 180 K N 1.051 121.525 120.400 0.125 0.000 2.074 180 K HA -0.078 4.243 4.320 0.002 0.000 0.209 180 K C 2.401 179.084 176.600 0.140 0.000 1.048 180 K CA 1.330 57.697 56.287 0.132 0.000 0.926 180 K CB -0.427 32.122 32.500 0.081 0.000 0.713 180 K HN 0.367 nan 8.250 nan 0.000 0.444 181 E N -0.099 120.173 120.200 0.121 0.000 2.268 181 E HA -0.066 4.285 4.350 0.002 0.000 0.195 181 E C 1.752 178.456 176.600 0.173 0.000 0.995 181 E CA 0.993 57.470 56.400 0.128 0.000 0.836 181 E CB -0.132 29.628 29.700 0.100 0.000 0.763 181 E HN 0.316 nan 8.360 nan 0.000 0.491 182 A N 1.310 124.245 122.820 0.192 0.000 1.854 182 A HA -0.148 4.174 4.320 0.002 0.000 0.214 182 A C 1.938 179.626 177.584 0.173 0.000 1.192 182 A CA 1.241 53.420 52.037 0.236 0.000 0.611 182 A CB -0.397 18.762 19.000 0.265 0.000 0.832 182 A HN 0.117 nan 8.150 nan 0.000 0.442 183 N N -0.567 118.241 118.700 0.179 0.000 2.289 183 N HA -0.168 4.574 4.740 0.002 0.000 0.184 183 N C 1.838 177.393 175.510 0.075 0.000 1.016 183 N CA 1.538 54.669 53.050 0.134 0.000 0.872 183 N CB -0.283 38.354 38.487 0.249 0.000 0.973 183 N HN 0.573 nan 8.380 nan 0.000 0.433 184 Q N -0.351 119.557 119.800 0.179 0.000 2.119 184 Q HA -0.112 4.230 4.340 0.002 0.000 0.201 184 Q C 1.748 177.820 176.000 0.119 0.000 0.972 184 Q CA 1.200 57.115 55.803 0.188 0.000 0.847 184 Q CB -0.417 28.416 28.738 0.158 0.000 0.903 184 Q HN 0.472 nan 8.270 nan 0.000 0.433 185 Y N -0.542 119.746 120.300 -0.020 0.000 2.263 185 Y HA 0.004 4.556 4.550 0.003 0.000 0.292 185 Y C 1.399 177.170 175.900 -0.215 0.000 1.130 185 Y CA 1.266 59.326 58.100 -0.067 0.000 1.179 185 Y CB 0.073 38.528 38.460 -0.008 0.000 0.998 185 Y HN 0.126 nan 8.280 nan 0.000 0.532 186 L N -0.817 120.088 121.223 -0.529 0.000 2.221 186 L HA 0.061 4.402 4.340 0.002 0.000 0.202 186 L C 2.306 178.484 176.870 -1.153 0.000 1.074 186 L CA 1.127 55.340 54.840 -1.045 0.000 0.795 186 L CB -0.113 41.269 42.059 -1.129 0.000 0.960 186 L HN 0.021 nan 8.230 nan 0.000 0.458 187 R N -1.523 118.512 120.500 -0.776 0.000 2.316 187 R HA 0.019 4.361 4.340 0.002 0.000 0.201 187 R C 0.885 176.822 176.300 -0.606 0.000 0.888 187 R CA 0.715 56.377 56.100 -0.730 0.000 1.041 187 R CB 0.131 30.075 30.300 -0.594 0.000 1.115 187 R HN 0.151 nan 8.270 nan 0.000 0.559 188 Y N 0.624 120.832 120.300 -0.153 0.000 2.531 188 Y HA 0.402 4.953 4.550 0.002 0.000 0.249 188 Y C 0.700 176.541 175.900 -0.098 0.000 1.168 188 Y CA -0.242 57.798 58.100 -0.100 0.000 1.226 188 Y CB 0.228 38.643 38.460 -0.074 0.000 1.177 188 Y HN 0.030 nan 8.280 nan 0.000 0.527 189 S N -0.249 115.427 115.700 -0.039 0.000 2.650 189 S HA 0.081 4.553 4.470 0.002 0.000 0.251 189 S C 0.339 174.910 174.600 -0.048 0.000 1.325 189 S CA -0.760 57.407 58.200 -0.054 0.000 0.967 189 S CB 0.532 63.644 63.200 -0.148 0.000 1.000 189 S HN 0.143 nan 8.310 nan 0.000 0.584 190 Q N 1.091 120.866 119.800 -0.042 0.000 2.260 190 Q HA 0.428 4.770 4.340 0.002 0.000 0.238 190 Q C -2.467 173.498 176.000 -0.058 0.000 0.948 190 Q CA -2.160 53.622 55.803 -0.035 0.000 0.895 190 Q CB -0.045 28.683 28.738 -0.017 0.000 1.218 190 Q HN 0.438 nan 8.270 nan 0.000 0.470 191 P HA -0.102 nan 4.420 nan 0.000 0.265 191 P C -0.654 176.621 177.300 -0.042 0.000 1.187 191 P CA 0.572 63.643 63.100 -0.048 0.000 0.766 191 P CB 0.093 31.774 31.700 -0.033 0.000 0.820 192 N N 0.511 119.184 118.700 -0.045 0.000 2.716 192 N HA -0.269 4.472 4.740 0.002 0.000 0.250 192 N C 0.741 176.230 175.510 -0.034 0.000 1.033 192 N CA 0.310 53.340 53.050 -0.033 0.000 0.727 192 N CB -0.968 37.511 38.487 -0.014 0.000 0.950 192 N HN 0.496 nan 8.380 nan 0.000 0.541 193 A N -0.094 122.685 122.820 -0.068 0.000 2.016 193 A HA 0.081 4.402 4.320 0.002 0.000 0.217 193 A C 0.928 178.484 177.584 -0.048 0.000 1.162 193 A CA 0.414 52.417 52.037 -0.057 0.000 0.662 193 A CB 0.175 19.116 19.000 -0.098 0.000 0.812 193 A HN 0.432 nan 8.150 nan 0.000 0.450 194 I N 1.259 121.761 120.570 -0.114 0.000 2.347 194 I HA 0.138 4.310 4.170 0.002 0.000 0.294 194 I C -0.389 175.752 176.117 0.041 0.000 1.090 194 I CA 0.223 61.477 61.300 -0.076 0.000 1.314 194 I CB 0.385 38.286 38.000 -0.165 0.000 1.423 194 I HN 0.154 nan 8.210 nan 0.000 0.503 195 K N 4.853 125.320 120.400 0.112 0.000 2.316 195 K HA 0.260 4.581 4.320 0.002 0.000 0.251 195 K C 0.469 177.131 176.600 0.102 0.000 0.934 195 K CA -0.892 55.448 56.287 0.088 0.000 0.802 195 K CB 2.706 35.250 32.500 0.074 0.000 1.171 195 K HN 0.311 nan 8.250 nan 0.000 0.426 196 L N 2.459 123.723 121.223 0.070 0.000 2.127 196 L HA -0.186 4.155 4.340 0.002 0.000 0.211 196 L C 1.814 178.715 176.870 0.053 0.000 1.089 196 L CA 2.189 57.063 54.840 0.057 0.000 0.757 196 L CB -0.503 41.579 42.059 0.038 0.000 0.899 196 L HN 0.796 nan 8.230 nan 0.000 0.434 197 S N -2.108 113.624 115.700 0.052 0.000 2.607 197 S HA 0.012 4.484 4.470 0.002 0.000 0.224 197 S C 0.513 175.141 174.600 0.048 0.000 0.969 197 S CA -0.318 57.908 58.200 0.044 0.000 0.927 197 S CB -0.857 62.365 63.200 0.038 0.000 0.772 197 S HN 0.398 nan 8.310 nan 0.000 0.533 198 D N 3.683 124.125 120.400 0.071 0.000 2.425 198 D HA 0.221 4.862 4.640 0.002 0.000 0.247 198 D C -1.557 174.752 176.300 0.015 0.000 1.147 198 D CA -1.874 52.164 54.000 0.063 0.000 0.879 198 D CB 1.203 42.090 40.800 0.144 0.000 1.179 198 D HN 0.110 nan 8.370 nan 0.000 0.456 199 P HA -0.106 nan 4.420 nan 0.000 0.215 199 P C 1.665 178.940 177.300 -0.043 0.000 1.157 199 P CA 0.447 63.538 63.100 -0.015 0.000 0.863 199 P CB 0.297 31.991 31.700 -0.011 0.000 0.787 200 I N -1.462 119.030 120.570 -0.130 0.000 2.300 200 I HA -0.235 3.936 4.170 0.002 0.000 0.252 200 I C 2.139 178.203 176.117 -0.087 0.000 1.119 200 I CA 1.843 63.031 61.300 -0.188 0.000 1.384 200 I CB -1.064 36.594 38.000 -0.569 0.000 1.062 200 I HN 0.055 nan 8.210 nan 0.000 0.426 201 M N 0.471 120.061 119.600 -0.016 0.000 2.349 201 M HA -0.094 4.387 4.480 0.002 0.000 0.266 201 M C 1.995 178.288 176.300 -0.012 0.000 1.076 201 M CA 1.543 56.896 55.300 0.088 0.000 1.126 201 M CB -0.231 32.481 32.600 0.187 0.000 1.392 201 M HN -0.073 nan 8.290 nan 0.000 0.440 202 K N 0.051 120.440 120.400 -0.018 0.000 2.057 202 K HA -0.136 4.185 4.320 0.002 0.000 0.207 202 K C 1.550 178.099 176.600 -0.084 0.000 1.049 202 K CA 1.564 57.831 56.287 -0.032 0.000 0.931 202 K CB -0.231 32.269 32.500 -0.001 0.000 0.714 202 K HN 0.302 nan 8.250 nan 0.000 0.440 203 D N 0.771 121.115 120.400 -0.093 0.000 2.123 203 D HA -0.185 4.456 4.640 0.002 0.000 0.196 203 D C 1.591 177.621 176.300 -0.450 0.000 0.992 203 D CA 1.347 55.220 54.000 -0.211 0.000 0.833 203 D CB -0.305 40.485 40.800 -0.016 0.000 0.954 203 D HN 0.227 nan 8.370 nan 0.000 0.455 204 D N 0.122 120.302 120.400 -0.368 0.000 2.084 204 D HA -0.101 4.541 4.640 0.002 0.000 0.194 204 D C 2.181 178.268 176.300 -0.353 0.000 0.990 204 D CA 0.759 54.460 54.000 -0.498 0.000 0.826 204 D CB -0.158 40.263 40.800 -0.631 0.000 0.971 204 D HN 0.108 nan 8.370 nan 0.000 0.453 205 I N 0.126 120.544 120.570 -0.255 0.000 2.208 205 I HA -0.268 3.903 4.170 0.002 0.000 0.245 205 I C 2.455 178.511 176.117 -0.102 0.000 1.097 205 I CA 1.116 62.311 61.300 -0.175 0.000 1.363 205 I CB -0.268 37.655 38.000 -0.128 0.000 1.051 205 I HN 0.072 nan 8.210 nan 0.000 0.413 206 K N 0.697 120.989 120.400 -0.180 0.000 2.009 206 K HA -0.195 4.126 4.320 0.002 0.000 0.210 206 K C 2.067 178.524 176.600 -0.239 0.000 1.049 206 K CA 1.800 57.973 56.287 -0.190 0.000 0.929 206 K CB -0.092 32.261 32.500 -0.245 0.000 0.714 206 K HN 0.088 nan 8.250 nan 0.000 0.440 207 V N 1.215 120.879 119.914 -0.417 0.000 2.261 207 V HA -0.283 3.839 4.120 0.002 0.000 0.246 207 V C 2.440 178.546 176.094 0.020 0.000 1.047 207 V CA 1.702 63.798 62.300 -0.341 0.000 1.015 207 V CB -0.357 31.154 31.823 -0.520 0.000 0.642 207 V HN 0.429 nan 8.190 nan 0.000 0.446 208 M N -0.524 119.109 119.600 0.054 0.000 2.229 208 M HA -0.122 4.359 4.480 0.002 0.000 0.264 208 M C 1.662 178.008 176.300 0.076 0.000 1.063 208 M CA 1.280 56.675 55.300 0.158 0.000 1.114 208 M CB -1.260 31.483 32.600 0.238 0.000 1.387 208 M HN 0.304 nan 8.290 nan 0.000 0.420 209 D N 0.628 121.073 120.400 0.074 0.000 2.403 209 D HA -0.001 4.640 4.640 0.002 0.000 0.227 209 D C 1.783 178.042 176.300 -0.069 0.000 0.995 209 D CA 0.554 54.558 54.000 0.007 0.000 0.928 209 D CB -0.213 40.603 40.800 0.027 0.000 0.887 209 D HN 0.406 nan 8.370 nan 0.000 0.529 210 I N -0.373 120.144 120.570 -0.089 0.000 2.876 210 I HA -0.102 4.069 4.170 0.002 0.000 0.264 210 I C 1.644 177.676 176.117 -0.141 0.000 1.204 210 I CA 0.508 61.732 61.300 -0.126 0.000 1.485 210 I CB 0.175 38.055 38.000 -0.200 0.000 1.103 210 I HN -0.030 nan 8.210 nan 0.000 0.446 211 L N 0.099 121.141 121.223 -0.302 0.000 2.607 211 L HA 0.162 4.504 4.340 0.002 0.000 0.228 211 L C 1.711 178.371 176.870 -0.351 0.000 1.123 211 L CA 0.222 54.785 54.840 -0.460 0.000 0.890 211 L CB -0.220 41.416 42.059 -0.704 0.000 1.103 211 L HN 0.098 nan 8.230 nan 0.000 0.468 212 R N 0.127 120.478 120.500 -0.248 0.000 2.509 212 R HA 0.342 4.684 4.340 0.002 0.000 0.300 212 R C 0.154 176.368 176.300 -0.143 0.000 0.985 212 R CA -0.252 55.710 56.100 -0.231 0.000 1.092 212 R CB 0.656 30.800 30.300 -0.260 0.000 1.237 212 R HN 0.227 nan 8.270 nan 0.000 0.546 213 I N 2.232 122.740 120.570 -0.103 0.000 2.556 213 I HA -0.072 4.099 4.170 0.002 0.000 0.284 213 I C 0.640 176.721 176.117 -0.061 0.000 1.114 213 I CA -0.295 60.966 61.300 -0.065 0.000 1.418 213 I CB 0.287 38.261 38.000 -0.043 0.000 1.394 213 I HN 0.002 nan 8.210 nan 0.000 0.552 214 N N 4.963 123.634 118.700 -0.048 0.000 2.223 214 N HA -0.026 4.715 4.740 0.002 0.000 0.271 214 N C 0.901 176.390 175.510 -0.035 0.000 1.315 214 N CA 1.598 54.626 53.050 -0.037 0.000 0.835 214 N CB 0.272 38.744 38.487 -0.025 0.000 1.066 214 N HN 0.846 nan 8.380 nan 0.000 0.486 215 G N 1.803 110.584 108.800 -0.031 0.000 2.143 215 G HA2 -0.301 3.661 3.960 0.002 0.000 0.249 215 G HA3 -0.301 3.661 3.960 0.002 0.000 0.249 215 G C 0.785 175.664 174.900 -0.035 0.000 0.981 215 G CA 0.703 45.788 45.100 -0.024 0.000 0.665 215 G HN 0.897 nan 8.290 nan 0.000 0.528 216 S N -1.293 114.379 115.700 -0.046 0.000 2.562 216 S HA 0.383 4.855 4.470 0.002 0.000 0.221 216 S C 0.784 175.394 174.600 0.017 0.000 0.975 216 S CA 0.918 59.117 58.200 -0.002 0.000 0.918 216 S CB 0.540 63.775 63.200 0.058 0.000 0.772 216 S HN 0.643 nan 8.310 nan 0.000 0.531 217 K N 1.657 122.004 120.400 -0.089 0.000 2.385 217 K HA 0.331 4.652 4.320 0.002 0.000 0.248 217 K C -0.306 176.290 176.600 -0.008 0.000 0.955 217 K CA -1.002 55.200 56.287 -0.141 0.000 0.816 217 K CB 1.177 33.309 32.500 -0.613 0.000 1.250 217 K HN 0.146 nan 8.250 nan 0.000 0.434 218 Q N 1.545 121.391 119.800 0.075 0.000 2.584 218 Q HA 0.026 4.367 4.340 0.002 0.000 0.235 218 Q C -0.517 175.600 176.000 0.196 0.000 1.079 218 Q CA 0.105 55.986 55.803 0.130 0.000 0.977 218 Q CB 0.405 29.228 28.738 0.143 0.000 1.293 218 Q HN 0.287 nan 8.270 nan 0.000 0.553 219 K N 1.544 122.033 120.400 0.148 0.000 2.322 219 K HA 0.071 4.392 4.320 0.002 0.000 0.283 219 K C -0.262 176.422 176.600 0.139 0.000 1.042 219 K CA 0.679 57.052 56.287 0.144 0.000 0.958 219 K CB -0.259 32.293 32.500 0.085 0.000 0.984 219 K HN 0.842 nan 8.250 nan 0.000 0.473 220 N N 3.270 122.042 118.700 0.121 0.000 2.815 220 N HA -0.148 4.593 4.740 0.002 0.000 0.249 220 N C 0.491 176.009 175.510 0.013 0.000 1.114 220 N CA 0.807 53.868 53.050 0.018 0.000 0.717 220 N CB -0.557 37.939 38.487 0.014 0.000 1.074 220 N HN 0.857 nan 8.380 nan 0.000 0.555 221 W N 0.635 121.938 121.300 0.006 0.000 2.388 221 W HA -0.087 4.575 4.660 0.003 0.000 0.294 221 W C 1.234 177.749 176.519 -0.007 0.000 1.212 221 W CA 1.298 58.645 57.345 0.004 0.000 1.271 221 W CB -0.813 28.648 29.460 0.002 0.000 1.126 221 W HN 0.071 nan 8.180 nan 0.000 0.535 222 E N 0.904 120.213 120.200 -1.486 0.000 2.208 222 E HA -0.155 4.196 4.350 0.002 0.000 0.202 222 E C 2.402 178.665 176.600 -0.561 0.000 1.014 222 E CA 2.382 57.936 56.400 -1.410 0.000 0.819 222 E CB -0.787 28.271 29.700 -1.069 0.000 0.735 222 E HN 0.469 nan 8.360 nan 0.000 0.469 223 G N -0.694 107.914 108.800 -0.320 0.000 3.192 223 G HA2 0.386 4.348 3.960 0.002 0.000 0.239 223 G HA3 0.386 4.348 3.960 0.002 0.000 0.239 223 G C 0.271 175.138 174.900 -0.055 0.000 1.084 223 G CA 0.124 45.133 45.100 -0.151 0.000 0.784 223 G HN 0.341 nan 8.290 nan 0.000 0.540 224 A N 0.296 123.107 122.820 -0.015 0.000 2.445 224 A HA 0.650 4.971 4.320 0.002 0.000 0.242 224 A C 0.915 178.538 177.584 0.067 0.000 1.075 224 A CA 0.482 52.550 52.037 0.052 0.000 0.777 224 A CB 0.415 19.480 19.000 0.108 0.000 1.013 224 A HN 0.510 nan 8.150 nan 0.000 0.493 225 G N -1.125 107.725 108.800 0.083 0.000 2.552 225 G HA2 0.396 4.358 3.960 0.002 0.000 0.318 225 G HA3 0.396 4.358 3.960 0.002 0.000 0.318 225 G C 0.488 175.481 174.900 0.156 0.000 1.240 225 G CA -0.056 45.116 45.100 0.120 0.000 1.002 225 G HN 0.772 nan 8.290 nan 0.000 0.493 226 Y N -0.072 120.257 120.300 0.048 0.000 2.097 226 Y HA -0.184 4.367 4.550 0.002 0.000 0.282 226 Y C 3.066 179.020 175.900 0.089 0.000 1.152 226 Y CA 2.788 60.921 58.100 0.054 0.000 1.136 226 Y CB -0.495 38.054 38.460 0.149 0.000 0.975 226 Y HN 0.416 nan 8.280 nan 0.000 0.498 227 T N 0.597 115.208 114.554 0.095 0.000 2.746 227 T HA -0.169 4.182 4.350 0.002 0.000 0.267 227 T C 1.405 176.088 174.700 -0.028 0.000 1.039 227 T CA 1.521 63.596 62.100 -0.041 0.000 1.142 227 T CB -0.375 68.520 68.868 0.045 0.000 0.866 227 T HN 0.460 nan 8.240 nan 0.000 0.444 228 D N 0.959 121.378 120.400 0.031 0.000 2.104 228 D HA -0.081 4.561 4.640 0.002 0.000 0.194 228 D C 2.275 178.600 176.300 0.042 0.000 0.994 228 D CA 0.794 54.818 54.000 0.041 0.000 0.830 228 D CB -0.623 40.213 40.800 0.060 0.000 0.959 228 D HN 0.222 nan 8.370 nan 0.000 0.452 229 V N 1.761 121.700 119.914 0.042 0.000 2.233 229 V HA -0.250 3.872 4.120 0.002 0.000 0.247 229 V C 2.548 178.658 176.094 0.027 0.000 1.050 229 V CA 1.143 63.475 62.300 0.052 0.000 1.010 229 V CB -0.372 31.486 31.823 0.060 0.000 0.637 229 V HN 0.090 nan 8.190 nan 0.000 0.444 230 I N 1.192 121.705 120.570 -0.096 0.000 2.091 230 I HA -0.268 3.903 4.170 0.002 0.000 0.240 230 I C 2.654 178.781 176.117 0.016 0.000 1.046 230 I CA 2.193 63.430 61.300 -0.104 0.000 1.306 230 I CB -2.029 35.814 38.000 -0.261 0.000 1.018 230 I HN 0.372 nan 8.210 nan 0.000 0.404 231 G N 0.071 108.869 108.800 -0.002 0.000 2.476 231 G HA2 -0.239 3.722 3.960 0.002 0.000 0.218 231 G HA3 -0.239 3.722 3.960 0.002 0.000 0.218 231 G C 1.804 176.735 174.900 0.051 0.000 1.164 231 G CA 1.395 46.506 45.100 0.018 0.000 0.768 231 G HN 0.565 nan 8.290 nan 0.000 0.560 232 A N 0.054 122.923 122.820 0.080 0.000 1.930 232 A HA 0.133 4.454 4.320 0.002 0.000 0.217 232 A C 2.180 179.850 177.584 0.144 0.000 1.175 232 A CA 1.544 53.641 52.037 0.099 0.000 0.627 232 A CB -0.501 18.565 19.000 0.110 0.000 0.815 232 A HN 0.390 nan 8.150 nan 0.000 0.443 233 F N 1.079 121.057 119.950 0.048 0.000 2.102 233 F HA -0.055 4.474 4.527 0.002 0.000 0.298 233 F C 2.540 178.440 175.800 0.167 0.000 1.105 233 F CA 1.101 59.154 58.000 0.090 0.000 1.239 233 F CB -0.596 38.435 39.000 0.052 0.000 0.991 233 F HN 0.253 nan 8.300 nan 0.000 0.474 234 A N 0.766 123.615 122.820 0.047 0.000 1.873 234 A HA -0.243 4.078 4.320 0.002 0.000 0.218 234 A C 2.358 179.935 177.584 -0.012 0.000 1.193 234 A CA 2.087 54.085 52.037 -0.066 0.000 0.629 234 A CB -0.860 18.112 19.000 -0.047 0.000 0.826 234 A HN 0.474 nan 8.150 nan 0.000 0.447 235 R N -1.838 118.669 120.500 0.012 0.000 2.148 235 R HA 0.076 4.418 4.340 0.002 0.000 0.227 235 R C 1.318 177.639 176.300 0.034 0.000 1.103 235 R CA 0.779 56.894 56.100 0.024 0.000 0.983 235 R CB -0.229 30.081 30.300 0.017 0.000 0.874 235 R HN 0.856 nan 8.270 nan 0.000 0.451 236 G N 0.827 109.622 108.800 -0.008 0.000 2.135 236 G HA2 -0.159 3.802 3.960 0.002 0.000 0.183 236 G HA3 -0.159 3.802 3.960 0.002 0.000 0.183 236 G C -0.115 174.741 174.900 -0.073 0.000 1.004 236 G CA 0.151 45.185 45.100 -0.110 0.000 0.677 236 G HN 0.248 nan 8.290 nan 0.000 0.512 237 D N -0.504 119.890 120.400 -0.011 0.000 2.323 237 D HA 0.232 4.873 4.640 0.002 0.000 0.209 237 D C 1.508 177.831 176.300 0.038 0.000 0.973 237 D CA 1.504 55.513 54.000 0.016 0.000 0.874 237 D CB 0.557 41.380 40.800 0.039 0.000 0.930 237 D HN 1.110 nan 8.370 nan 0.000 0.521 238 V N -2.452 117.502 119.914 0.068 0.000 3.007 238 V HA 0.423 4.545 4.120 0.002 0.000 0.311 238 V C 0.358 176.553 176.094 0.169 0.000 1.120 238 V CA -0.896 61.481 62.300 0.128 0.000 0.980 238 V CB 2.120 34.062 31.823 0.197 0.000 1.033 238 V HN -0.240 nan 8.190 nan 0.000 0.429 239 L N 1.413 122.756 121.223 0.200 0.000 2.556 239 L HA 0.515 4.856 4.340 0.002 0.000 0.226 239 L C 0.540 177.713 176.870 0.505 0.000 1.089 239 L CA 1.164 56.166 54.840 0.270 0.000 0.864 239 L CB 0.199 42.403 42.059 0.242 0.000 1.067 239 L HN 0.670 nan 8.230 nan 0.000 0.477 240 M N -2.026 117.834 119.600 0.433 0.000 2.569 240 M HA 0.471 4.952 4.480 0.002 0.000 0.279 240 M C -0.849 175.627 176.300 0.293 0.000 1.253 240 M CA -0.379 55.151 55.300 0.383 0.000 0.867 240 M CB 2.689 35.504 32.600 0.358 0.000 1.727 240 M HN -0.282 nan 8.290 nan 0.000 0.467 241 T N 2.131 116.739 114.554 0.090 0.000 3.435 241 T HA 0.501 4.852 4.350 0.002 0.000 0.344 241 T C -3.016 171.686 174.700 0.003 0.000 1.211 241 T CA -1.023 61.114 62.100 0.062 0.000 1.104 241 T CB 1.759 70.575 68.868 -0.087 0.000 1.196 241 T HN 0.370 nan 8.240 nan 0.000 0.471 242 P HA 0.487 nan 4.420 nan 0.000 0.282 242 P C -0.614 176.582 177.300 -0.174 0.000 1.262 242 P CA -0.201 62.846 63.100 -0.088 0.000 0.773 242 P CB 0.630 32.386 31.700 0.093 0.000 0.879 243 N N 0.726 119.053 118.700 -0.621 0.000 3.413 243 N HA 0.318 5.059 4.740 0.002 0.000 0.273 243 N C -0.775 174.141 175.510 -0.990 0.000 1.458 243 N CA -0.358 52.414 53.050 -0.464 0.000 0.860 243 N CB 1.443 39.954 38.487 0.039 0.000 1.556 243 N HN 0.408 nan 8.380 nan 0.000 0.475 244 G N -0.475 107.647 108.800 -1.130 0.000 2.522 244 G HA2 0.329 4.291 3.960 0.002 0.000 0.304 244 G HA3 0.329 4.291 3.960 0.002 0.000 0.304 244 G C 1.072 175.366 174.900 -1.011 0.000 1.210 244 G CA 0.397 44.494 45.100 -1.672 0.000 0.960 244 G HN 0.548 nan 8.290 nan 0.000 0.497 245 S N -1.068 114.276 115.700 -0.594 0.000 2.420 245 S HA -0.223 4.248 4.470 0.002 0.000 0.237 245 S C 1.907 176.514 174.600 0.011 0.000 1.023 245 S CA 2.111 60.200 58.200 -0.186 0.000 0.991 245 S CB -0.703 62.468 63.200 -0.049 0.000 0.792 245 S HN 0.899 nan 8.310 nan 0.000 0.488 246 W N 2.137 123.590 121.300 0.256 0.000 2.421 246 W HA 0.316 4.977 4.660 0.003 0.000 0.270 246 W C 2.151 178.832 176.519 0.270 0.000 1.233 246 W CA 0.157 57.656 57.345 0.258 0.000 1.226 246 W CB -0.954 28.678 29.460 0.287 0.000 1.121 246 W HN 0.306 nan 8.180 nan 0.000 0.579 247 A N 0.774 123.775 122.820 0.301 0.000 2.119 247 A HA -0.043 4.279 4.320 0.002 0.000 0.217 247 A C 1.938 179.544 177.584 0.037 0.000 1.153 247 A CA 1.297 53.511 52.037 0.295 0.000 0.692 247 A CB -0.759 18.334 19.000 0.154 0.000 0.799 247 A HN 0.321 nan 8.150 nan 0.000 0.458 248 I N 0.029 120.626 120.570 0.045 0.000 2.361 248 I HA -0.161 4.011 4.170 0.002 0.000 0.251 248 I C 2.249 178.334 176.117 -0.054 0.000 1.133 248 I CA 2.130 63.395 61.300 -0.057 0.000 1.413 248 I CB -0.514 37.500 38.000 0.023 0.000 1.073 248 I HN 0.285 nan 8.210 nan 0.000 0.424 249 T N 0.728 115.284 114.554 0.003 0.000 2.737 249 T HA -0.102 4.249 4.350 0.002 0.000 0.265 249 T C 1.994 176.683 174.700 -0.017 0.000 1.038 249 T CA 1.437 63.526 62.100 -0.018 0.000 1.144 249 T CB -0.640 68.226 68.868 -0.002 0.000 0.866 249 T HN 0.479 nan 8.240 nan 0.000 0.434 250 A N 1.040 123.870 122.820 0.017 0.000 1.940 250 A HA -0.051 4.271 4.320 0.002 0.000 0.219 250 A C 2.253 179.795 177.584 -0.071 0.000 1.176 250 A CA 1.188 53.216 52.037 -0.015 0.000 0.631 250 A CB -0.838 18.154 19.000 -0.012 0.000 0.814 250 A HN 0.515 nan 8.150 nan 0.000 0.446 251 I N -0.069 120.439 120.570 -0.103 0.000 2.058 251 I HA -0.309 3.862 4.170 0.002 0.000 0.235 251 I C 2.185 178.233 176.117 -0.114 0.000 1.053 251 I CA 1.543 62.777 61.300 -0.110 0.000 1.313 251 I CB -0.657 37.247 38.000 -0.160 0.000 1.039 251 I HN 0.298 nan 8.210 nan 0.000 0.396 252 N N 0.747 119.375 118.700 -0.120 0.000 2.096 252 N HA -0.280 4.461 4.740 0.002 0.000 0.195 252 N C 1.732 177.185 175.510 -0.096 0.000 1.017 252 N CA 1.636 54.615 53.050 -0.119 0.000 0.870 252 N CB -0.504 37.921 38.487 -0.103 0.000 1.024 252 N HN 0.421 nan 8.380 nan 0.000 0.434 253 E N 0.428 120.586 120.200 -0.071 0.000 2.110 253 E HA -0.069 4.283 4.350 0.002 0.000 0.193 253 E C 1.069 177.636 176.600 -0.055 0.000 0.988 253 E CA 0.735 57.104 56.400 -0.052 0.000 0.804 253 E CB 0.084 29.765 29.700 -0.030 0.000 0.745 253 E HN 0.385 nan 8.360 nan 0.000 0.458 254 Q N 0.599 120.359 119.800 -0.065 0.000 2.329 254 Q HA -0.009 4.332 4.340 0.002 0.000 0.208 254 Q C -0.410 175.539 176.000 -0.085 0.000 0.934 254 Q CA 0.280 56.045 55.803 -0.063 0.000 0.951 254 Q CB 0.443 29.148 28.738 -0.055 0.000 1.017 254 Q HN 0.020 nan 8.270 nan 0.000 0.490 255 K N 1.245 121.584 120.400 -0.102 0.000 3.974 255 K HA -0.125 4.196 4.320 0.002 0.000 0.280 255 K C -2.428 174.081 176.600 -0.151 0.000 0.949 255 K CA 0.315 56.534 56.287 -0.113 0.000 0.817 255 K CB -1.460 30.994 32.500 -0.075 0.000 1.535 255 K HN 0.390 nan 8.250 nan 0.000 0.444 256 P HA 0.203 nan 4.420 nan 0.000 0.279 256 P C -0.078 177.013 177.300 -0.348 0.000 1.252 256 P CA -0.466 62.420 63.100 -0.356 0.000 0.811 256 P CB 0.781 32.072 31.700 -0.682 0.000 1.035 257 N N 0.673 119.229 118.700 -0.239 0.000 2.546 257 N HA 0.272 5.013 4.740 0.002 0.000 0.286 257 N C -1.265 174.273 175.510 0.046 0.000 1.259 257 N CA -0.479 52.525 53.050 -0.076 0.000 0.939 257 N CB -0.859 37.635 38.487 0.012 0.000 1.243 257 N HN 0.365 nan 8.380 nan 0.000 0.511 258 F N -2.069 117.820 119.950 -0.103 0.000 2.770 258 F HA 0.495 5.023 4.527 0.002 0.000 0.313 258 F C -1.189 174.548 175.800 -0.106 0.000 1.154 258 F CA -1.315 56.625 58.000 -0.100 0.000 0.923 258 F CB 0.556 39.485 39.000 -0.120 0.000 1.301 258 F HN -0.378 nan 8.300 nan 0.000 0.449 259 K N 2.779 123.259 120.400 0.133 0.000 2.297 259 K HA 0.505 4.827 4.320 0.002 0.000 0.286 259 K C -0.442 176.215 176.600 0.095 0.000 1.053 259 K CA -0.155 56.141 56.287 0.015 0.000 0.940 259 K CB 1.517 34.020 32.500 0.006 0.000 1.019 259 K HN 0.683 nan 8.250 nan 0.000 0.475 260 I N 0.714 121.272 120.570 -0.019 0.000 2.677 260 I HA 0.407 4.579 4.170 0.002 0.000 0.305 260 I C 0.940 177.006 176.117 -0.086 0.000 0.988 260 I CA -0.251 61.085 61.300 0.060 0.000 1.260 260 I CB 1.624 39.685 38.000 0.101 0.000 1.410 260 I HN 0.618 nan 8.210 nan 0.000 0.523 261 G N 1.552 110.217 108.800 -0.225 0.000 2.695 261 G HA2 0.744 4.705 3.960 0.002 0.000 0.290 261 G HA3 0.744 4.705 3.960 0.002 0.000 0.290 261 G C -1.241 173.642 174.900 -0.029 0.000 1.410 261 G CA -0.482 44.423 45.100 -0.324 0.000 0.844 261 G HN 0.619 nan 8.290 nan 0.000 0.478 262 T N -2.051 112.610 114.554 0.178 0.000 2.896 262 T HA 0.822 5.174 4.350 0.002 0.000 0.297 262 T C -0.960 173.886 174.700 0.244 0.000 1.108 262 T CA -0.812 61.334 62.100 0.077 0.000 1.004 262 T CB 1.949 70.695 68.868 -0.204 0.000 1.159 262 T HN 1.654 nan 8.240 nan 0.000 0.499 263 F N -0.914 119.017 119.950 -0.032 0.000 2.668 263 F HA 0.788 5.316 4.527 0.002 0.000 0.309 263 F C -1.063 174.663 175.800 -0.124 0.000 1.117 263 F CA -1.644 56.306 58.000 -0.085 0.000 0.951 263 F CB 1.275 40.172 39.000 -0.171 0.000 1.323 263 F HN 0.636 nan 8.300 nan 0.000 0.451 264 M N 2.591 122.259 119.600 0.114 0.000 2.227 264 M HA 0.444 4.926 4.480 0.002 0.000 0.316 264 M C -0.253 176.078 176.300 0.051 0.000 1.144 264 M CA -0.646 54.661 55.300 0.011 0.000 1.121 264 M CB 1.077 33.715 32.600 0.063 0.000 1.440 264 M HN 0.516 nan 8.290 nan 0.000 0.473 265 I N 3.685 124.259 120.570 0.007 0.000 2.452 265 I HA 0.139 4.311 4.170 0.002 0.000 0.287 265 I C -1.832 174.341 176.117 0.094 0.000 1.079 265 I CA -1.713 59.614 61.300 0.044 0.000 1.387 265 I CB 0.120 38.132 38.000 0.021 0.000 1.404 265 I HN 0.292 nan 8.210 nan 0.000 0.522 266 P HA 0.127 nan 4.420 nan 0.000 0.273 266 P C 0.079 177.417 177.300 0.064 0.000 1.250 266 P CA -0.140 62.994 63.100 0.058 0.000 0.793 266 P CB 0.836 32.560 31.700 0.040 0.000 1.011 267 G N -0.123 108.548 108.800 -0.215 0.000 2.736 267 G HA2 0.196 4.157 3.960 0.002 0.000 0.229 267 G HA3 0.196 4.157 3.960 0.002 0.000 0.229 267 G C 0.789 174.781 174.900 -1.512 0.000 1.380 267 G CA -0.394 44.380 45.100 -0.543 0.000 1.040 267 G HN 0.478 nan 8.290 nan 0.000 0.568 268 K N -0.323 119.094 120.400 -1.639 0.000 2.097 268 K HA -0.006 4.316 4.320 0.002 0.000 0.205 268 K C 0.611 176.829 176.600 -0.637 0.000 1.050 268 K CA 1.288 56.694 56.287 -1.469 0.000 0.938 268 K CB -0.054 31.907 32.500 -0.899 0.000 0.718 268 K HN 0.658 nan 8.250 nan 0.000 0.442 269 E N -0.022 119.908 120.200 -0.450 0.000 2.423 269 E HA 0.244 4.595 4.350 0.002 0.000 0.269 269 E C -1.159 175.315 176.600 -0.210 0.000 0.948 269 E CA -1.026 55.221 56.400 -0.255 0.000 0.802 269 E CB 1.040 30.637 29.700 -0.172 0.000 1.339 269 E HN -0.146 nan 8.360 nan 0.000 0.445 270 K N -0.164 120.152 120.400 -0.141 0.000 2.527 270 K HA 0.136 4.458 4.320 0.002 0.000 0.278 270 K C 0.836 177.370 176.600 -0.110 0.000 0.981 270 K CA 1.717 57.938 56.287 -0.110 0.000 1.009 270 K CB 0.006 32.461 32.500 -0.076 0.000 0.895 270 K HN 0.850 nan 8.250 nan 0.000 0.493 271 G N 2.233 110.974 108.800 -0.098 0.000 2.153 271 G HA2 -0.312 3.649 3.960 0.002 0.000 0.252 271 G HA3 -0.312 3.649 3.960 0.002 0.000 0.252 271 G C 0.024 174.846 174.900 -0.130 0.000 0.994 271 G CA 0.564 45.606 45.100 -0.098 0.000 0.698 271 G HN 0.679 nan 8.290 nan 0.000 0.521 272 Q N 0.478 120.193 119.800 -0.142 0.000 2.182 272 Q HA 0.407 4.748 4.340 0.002 0.000 0.270 272 Q C 0.919 176.844 176.000 -0.125 0.000 0.861 272 Q CA 0.332 56.049 55.803 -0.142 0.000 1.098 272 Q CB 0.828 29.476 28.738 -0.150 0.000 1.188 272 Q HN 0.724 nan 8.270 nan 0.000 0.464 273 S N 0.350 115.980 115.700 -0.117 0.000 2.584 273 S HA 0.465 4.936 4.470 0.002 0.000 0.270 273 S C -0.037 174.511 174.600 -0.087 0.000 1.346 273 S CA -0.231 57.928 58.200 -0.068 0.000 1.018 273 S CB 0.834 64.017 63.200 -0.029 0.000 0.899 273 S HN 0.370 nan 8.310 nan 0.000 0.542 274 L N 0.563 121.769 121.223 -0.028 0.000 2.469 274 L HA 0.655 4.997 4.340 0.002 0.000 0.256 274 L C 0.023 176.901 176.870 0.014 0.000 1.006 274 L CA -0.657 54.172 54.840 -0.018 0.000 0.832 274 L CB 2.517 44.578 42.059 0.003 0.000 1.421 274 L HN 0.884 nan 8.230 nan 0.000 0.410 275 T N 0.086 114.657 114.554 0.028 0.000 2.831 275 T HA 0.784 5.136 4.350 0.002 0.000 0.287 275 T C -1.873 172.847 174.700 0.033 0.000 1.070 275 T CA -0.435 61.687 62.100 0.035 0.000 1.010 275 T CB 2.161 71.043 68.868 0.023 0.000 1.264 275 T HN 0.343 nan 8.240 nan 0.000 0.532 276 V N 0.341 120.233 119.914 -0.037 0.000 2.969 276 V HA 0.859 4.981 4.120 0.002 0.000 0.304 276 V C -0.117 175.646 176.094 -0.551 0.000 1.192 276 V CA 0.801 62.901 62.300 -0.334 0.000 0.962 276 V CB 1.432 32.968 31.823 -0.479 0.000 1.045 276 V HN 1.433 nan 8.190 nan 0.000 0.428 277 G N 3.247 111.541 108.800 -0.842 0.000 2.333 277 G HA2 0.877 4.838 3.960 0.002 0.000 0.288 277 G HA3 0.877 4.838 3.960 0.002 0.000 0.288 277 G C -0.760 173.949 174.900 -0.318 0.000 1.286 277 G CA 0.196 44.876 45.100 -0.700 0.000 0.865 277 G HN 2.083 nan 8.290 nan 0.000 0.506 278 A N -2.168 120.781 122.820 0.216 0.000 2.526 278 A HA 0.865 5.186 4.320 0.002 0.000 0.306 278 A C 0.377 178.235 177.584 0.456 0.000 1.088 278 A CA 0.551 52.792 52.037 0.341 0.000 0.600 278 A CB 0.026 19.181 19.000 0.259 0.000 1.423 278 A HN 2.479 nan 8.150 nan 0.000 0.582 279 G N -0.203 108.793 108.800 0.327 0.000 2.265 279 G HA2 0.350 4.312 3.960 0.002 0.000 0.240 279 G HA3 0.350 4.312 3.960 0.002 0.000 0.240 279 G C 0.021 175.189 174.900 0.447 0.000 1.270 279 G CA 1.122 46.456 45.100 0.390 0.000 0.901 279 G HN 0.738 nan 8.290 nan 0.000 0.507 280 D N 0.931 121.612 120.400 0.469 0.000 2.818 280 D HA 0.021 4.662 4.640 0.002 0.000 0.250 280 D C 1.064 177.592 176.300 0.380 0.000 1.496 280 D CA -0.444 53.875 54.000 0.532 0.000 1.192 280 D CB -0.271 40.844 40.800 0.526 0.000 0.963 280 D HN 0.252 nan 8.370 nan 0.000 0.259 281 L N 1.302 122.714 121.223 0.316 0.000 2.698 281 L HA 0.406 4.747 4.340 0.002 0.000 0.272 281 L C -0.849 176.116 176.870 0.159 0.000 1.154 281 L CA 0.199 55.120 54.840 0.136 0.000 0.964 281 L CB -0.620 41.351 42.059 -0.146 0.000 1.272 281 L HN 0.234 nan 8.230 nan 0.000 0.483 282 A N 5.385 128.296 122.820 0.151 0.000 2.442 282 A HA 0.618 4.939 4.320 0.002 0.000 0.284 282 A C -1.705 176.088 177.584 0.349 0.000 1.058 282 A CA -0.590 51.531 52.037 0.141 0.000 0.738 282 A CB 0.524 19.555 19.000 0.052 0.000 1.242 282 A HN 0.561 nan 8.150 nan 0.000 0.421 283 W N 1.091 122.447 121.300 0.094 0.000 2.666 283 W HA 0.776 5.439 4.660 0.004 0.000 0.334 283 W C 0.081 176.601 176.519 0.001 0.000 1.051 283 W CA -0.975 56.437 57.345 0.111 0.000 1.224 283 W CB 2.278 31.887 29.460 0.247 0.000 1.405 283 W HN 0.607 nan 8.180 nan 0.000 0.513 284 S N 2.309 118.096 115.700 0.144 0.000 2.570 284 S HA 0.692 5.164 4.470 0.002 0.000 0.286 284 S C -0.764 173.877 174.600 0.069 0.000 1.099 284 S CA -0.683 57.482 58.200 -0.059 0.000 0.913 284 S CB 1.510 64.336 63.200 -0.625 0.000 1.085 284 S HN 0.216 nan 8.310 nan 0.000 0.480 285 I N 1.714 122.393 120.570 0.181 0.000 2.441 285 I HA 0.344 4.515 4.170 0.002 0.000 0.295 285 I C 0.428 176.772 176.117 0.378 0.000 0.994 285 I CA -0.579 60.870 61.300 0.248 0.000 1.144 285 I CB 1.951 40.092 38.000 0.235 0.000 1.314 285 I HN 0.542 nan 8.210 nan 0.000 0.445 286 S N 3.943 119.807 115.700 0.274 0.000 2.537 286 S HA 0.179 4.650 4.470 0.002 0.000 0.286 286 S C 1.107 175.788 174.600 0.136 0.000 1.299 286 S CA -0.086 58.224 58.200 0.183 0.000 1.067 286 S CB 1.083 64.320 63.200 0.060 0.000 0.864 286 S HN 0.736 nan 8.310 nan 0.000 0.494 287 A N 3.664 126.533 122.820 0.083 0.000 2.239 287 A HA 0.110 4.432 4.320 0.002 0.000 0.209 287 A C 1.764 179.364 177.584 0.027 0.000 1.171 287 A CA 1.202 53.285 52.037 0.076 0.000 0.768 287 A CB -0.597 18.437 19.000 0.057 0.000 0.790 287 A HN 1.048 nan 8.150 nan 0.000 0.478 288 T N -5.054 109.497 114.554 -0.005 0.000 3.043 288 T HA 0.171 4.523 4.350 0.002 0.000 0.272 288 T C 0.668 175.350 174.700 -0.031 0.000 0.990 288 T CA 0.492 62.575 62.100 -0.028 0.000 0.897 288 T CB -0.599 68.234 68.868 -0.059 0.000 1.111 288 T HN 0.162 nan 8.240 nan 0.000 0.529 289 T N 2.645 117.198 114.554 -0.003 0.000 2.723 289 T HA -0.044 4.307 4.350 0.002 0.000 0.260 289 T C 1.192 175.854 174.700 -0.063 0.000 1.019 289 T CA 0.591 62.693 62.100 0.003 0.000 1.155 289 T CB 0.113 69.019 68.868 0.064 0.000 1.024 289 T HN 0.396 nan 8.240 nan 0.000 0.491 290 K N 3.203 123.499 120.400 -0.172 0.000 2.442 290 K HA -0.091 4.231 4.320 0.002 0.000 0.198 290 K C 0.233 176.518 176.600 -0.525 0.000 1.044 290 K CA 1.089 57.145 56.287 -0.385 0.000 0.948 290 K CB -0.074 32.084 32.500 -0.570 0.000 0.762 290 K HN 0.732 nan 8.250 nan 0.000 0.472 291 H N -0.606 118.479 119.070 0.026 0.000 2.386 291 H HA 0.107 4.664 4.556 0.002 0.000 0.232 291 H C -1.918 173.446 175.328 0.059 0.000 1.416 291 H CA -1.690 54.381 56.048 0.037 0.000 1.285 291 H CB 0.709 30.488 29.762 0.028 0.000 1.625 291 H HN 0.021 nan 8.280 nan 0.000 0.521 292 P HA -0.208 nan 4.420 nan 0.000 0.215 292 P C 1.442 178.835 177.300 0.156 0.000 1.157 292 P CA 1.151 64.328 63.100 0.129 0.000 0.868 292 P CB 0.681 32.439 31.700 0.096 0.000 0.788 293 K N -0.054 120.434 120.400 0.147 0.000 2.074 293 K HA -0.189 4.132 4.320 0.002 0.000 0.209 293 K C 2.089 178.797 176.600 0.180 0.000 1.048 293 K CA 1.822 58.199 56.287 0.151 0.000 0.926 293 K CB -0.219 32.356 32.500 0.124 0.000 0.713 293 K HN 0.087 nan 8.250 nan 0.000 0.444 294 E N -0.594 119.717 120.200 0.185 0.000 2.122 294 E HA -0.002 4.350 4.350 0.002 0.000 0.190 294 E C 1.757 178.488 176.600 0.219 0.000 0.977 294 E CA 0.903 57.423 56.400 0.200 0.000 0.820 294 E CB -0.079 29.701 29.700 0.133 0.000 0.770 294 E HN 0.333 nan 8.360 nan 0.000 0.462 295 A N 1.650 124.576 122.820 0.177 0.000 1.858 295 A HA -0.236 4.085 4.320 0.002 0.000 0.216 295 A C 1.931 179.637 177.584 0.204 0.000 1.190 295 A CA 1.621 53.755 52.037 0.160 0.000 0.617 295 A CB -0.702 18.381 19.000 0.139 0.000 0.827 295 A HN 0.169 nan 8.150 nan 0.000 0.443 296 N N 0.231 119.061 118.700 0.217 0.000 2.192 296 N HA -0.189 4.553 4.740 0.002 0.000 0.188 296 N C 1.769 177.399 175.510 0.200 0.000 1.013 296 N CA 1.528 54.722 53.050 0.240 0.000 0.863 296 N CB -0.299 38.379 38.487 0.319 0.000 0.990 296 N HN 0.527 nan 8.380 nan 0.000 0.430 297 A N -0.092 122.892 122.820 0.274 0.000 2.021 297 A HA -0.020 4.302 4.320 0.002 0.000 0.216 297 A C 1.898 179.735 177.584 0.421 0.000 1.163 297 A CA 0.250 52.502 52.037 0.358 0.000 0.676 297 A CB -0.452 18.792 19.000 0.406 0.000 0.818 297 A HN 0.227 nan 8.150 nan 0.000 0.453 298 F N 0.553 120.516 119.950 0.021 0.000 2.098 298 F HA -0.095 4.434 4.527 0.003 0.000 0.294 298 F C 2.259 177.995 175.800 -0.107 0.000 1.107 298 F CA 1.685 59.404 58.000 -0.467 0.000 1.234 298 F CB -0.458 38.197 39.000 -0.574 0.000 1.002 298 F HN 0.021 nan 8.300 nan 0.000 0.472 299 V N 0.787 120.683 119.914 -0.031 0.000 2.287 299 V HA -0.298 3.823 4.120 0.002 0.000 0.248 299 V C 2.573 178.528 176.094 -0.232 0.000 1.053 299 V CA 2.305 64.608 62.300 0.005 0.000 1.027 299 V CB -0.714 31.117 31.823 0.014 0.000 0.646 299 V HN 0.402 nan 8.190 nan 0.000 0.447 300 E N -0.395 119.583 120.200 -0.371 0.000 2.070 300 E HA -0.304 4.047 4.350 0.002 0.000 0.197 300 E C 2.201 178.783 176.600 -0.031 0.000 1.004 300 E CA 2.132 58.359 56.400 -0.289 0.000 0.805 300 E CB -0.404 29.305 29.700 0.016 0.000 0.744 300 E HN 0.674 nan 8.360 nan 0.000 0.451 301 Y N 0.688 120.948 120.300 -0.066 0.000 2.102 301 Y HA -0.278 4.274 4.550 0.003 0.000 0.280 301 Y C 2.472 178.269 175.900 -0.171 0.000 1.178 301 Y CA 2.590 60.668 58.100 -0.037 0.000 1.146 301 Y CB -0.442 38.043 38.460 0.042 0.000 0.968 301 Y HN 0.132 nan 8.280 nan 0.000 0.504 302 M N -0.047 119.409 119.600 -0.241 0.000 2.446 302 M HA -0.110 4.371 4.480 0.002 0.000 0.263 302 M C 1.899 178.006 176.300 -0.322 0.000 1.066 302 M CA 1.985 56.963 55.300 -0.538 0.000 1.087 302 M CB -0.746 31.153 32.600 -1.168 0.000 1.406 302 M HN 0.392 nan 8.290 nan 0.000 0.459 303 T N -2.715 111.799 114.554 -0.067 0.000 3.129 303 T HA 0.164 4.515 4.350 0.002 0.000 0.251 303 T C 0.759 175.430 174.700 -0.048 0.000 1.117 303 T CA -0.276 61.849 62.100 0.040 0.000 1.034 303 T CB -0.351 68.575 68.868 0.096 0.000 0.968 303 T HN 0.313 nan 8.240 nan 0.000 0.526 304 R N 2.608 123.016 120.500 -0.154 0.000 2.449 304 R HA 0.189 4.530 4.340 0.002 0.000 0.296 304 R C -1.339 174.876 176.300 -0.142 0.000 1.047 304 R CA -1.599 54.405 56.100 -0.161 0.000 1.018 304 R CB 0.495 30.632 30.300 -0.273 0.000 0.962 304 R HN 0.198 nan 8.270 nan 0.000 0.428 305 P HA -0.293 nan 4.420 nan 0.000 0.216 305 P C 0.808 178.060 177.300 -0.079 0.000 1.157 305 P CA 1.556 64.612 63.100 -0.074 0.000 0.880 305 P CB 0.126 31.793 31.700 -0.056 0.000 0.791 306 E N 0.075 120.225 120.200 -0.083 0.000 2.204 306 E HA -0.087 4.265 4.350 0.002 0.000 0.195 306 E C 1.921 178.471 176.600 -0.083 0.000 0.990 306 E CA 1.113 57.473 56.400 -0.066 0.000 0.821 306 E CB -1.319 28.350 29.700 -0.052 0.000 0.750 306 E HN 0.147 nan 8.360 nan 0.000 0.477 307 V N 1.008 120.819 119.914 -0.172 0.000 2.379 307 V HA -0.150 3.971 4.120 0.002 0.000 0.243 307 V C 2.452 178.475 176.094 -0.119 0.000 1.035 307 V CA 1.518 63.698 62.300 -0.200 0.000 1.035 307 V CB -0.459 31.082 31.823 -0.470 0.000 0.673 307 V HN 0.170 nan 8.190 nan 0.000 0.457 308 M N 0.488 120.005 119.600 -0.137 0.000 2.108 308 M HA -0.191 4.290 4.480 0.002 0.000 0.261 308 M C 2.116 178.454 176.300 0.063 0.000 1.066 308 M CA 1.950 57.212 55.300 -0.063 0.000 1.107 308 M CB -0.769 31.791 32.600 -0.066 0.000 1.356 308 M HN 0.357 nan 8.290 nan 0.000 0.406 309 Q N 0.284 120.096 119.800 0.021 0.000 2.077 309 Q HA -0.219 4.122 4.340 0.002 0.000 0.206 309 Q C 2.045 178.120 176.000 0.125 0.000 0.989 309 Q CA 2.238 58.079 55.803 0.063 0.000 0.853 309 Q CB -0.312 28.436 28.738 0.017 0.000 0.907 309 Q HN 0.543 nan 8.270 nan 0.000 0.418 310 K N -1.035 119.417 120.400 0.086 0.000 2.059 310 K HA -0.248 4.074 4.320 0.002 0.000 0.212 310 K C 2.124 178.796 176.600 0.120 0.000 1.050 310 K CA 1.838 58.180 56.287 0.092 0.000 0.927 310 K CB -0.406 32.142 32.500 0.081 0.000 0.714 310 K HN 0.410 nan 8.250 nan 0.000 0.447 311 Y N -0.479 119.837 120.300 0.027 0.000 2.286 311 Y HA -0.236 4.316 4.550 0.002 0.000 0.293 311 Y C 2.103 178.044 175.900 0.068 0.000 1.124 311 Y CA 1.325 59.437 58.100 0.021 0.000 1.178 311 Y CB -0.264 38.167 38.460 -0.048 0.000 1.010 311 Y HN 0.134 nan 8.280 nan 0.000 0.536 312 Y N 0.887 121.240 120.300 0.088 0.000 2.263 312 Y HA -0.133 4.418 4.550 0.002 0.000 0.292 312 Y C 1.723 177.595 175.900 -0.046 0.000 1.130 312 Y CA 1.940 60.058 58.100 0.030 0.000 1.179 312 Y CB -0.392 38.121 38.460 0.087 0.000 0.998 312 Y HN 0.090 nan 8.280 nan 0.000 0.532 313 D N -0.792 119.666 120.400 0.097 0.000 2.350 313 D HA -0.103 4.539 4.640 0.002 0.000 0.216 313 D C 1.936 178.173 176.300 -0.105 0.000 0.968 313 D CA 0.984 55.001 54.000 0.027 0.000 0.894 313 D CB 0.198 41.044 40.800 0.076 0.000 0.909 313 D HN 0.327 nan 8.370 nan 0.000 0.520 314 V N -0.247 119.564 119.914 -0.171 0.000 2.788 314 V HA -0.034 4.087 4.120 0.002 0.000 0.241 314 V C 1.813 177.747 176.094 -0.267 0.000 1.083 314 V CA 0.910 63.092 62.300 -0.197 0.000 1.103 314 V CB 0.051 31.770 31.823 -0.173 0.000 0.800 314 V HN 0.027 nan 8.190 nan 0.000 0.476 315 D N 0.577 120.739 120.400 -0.398 0.000 2.149 315 D HA 0.087 4.728 4.640 0.002 0.000 0.206 315 D C 1.776 177.904 176.300 -0.287 0.000 0.967 315 D CA 1.635 55.430 54.000 -0.341 0.000 0.848 315 D CB 0.063 40.566 40.800 -0.495 0.000 0.998 315 D HN 0.403 nan 8.370 nan 0.000 0.474 316 G N -0.392 108.093 108.800 -0.526 0.000 2.159 316 G HA2 -0.256 3.706 3.960 0.002 0.000 0.256 316 G HA3 -0.256 3.706 3.960 0.002 0.000 0.256 316 G C 0.297 175.020 174.900 -0.295 0.000 0.977 316 G CA 0.564 45.273 45.100 -0.651 0.000 0.652 316 G HN 0.437 nan 8.290 nan 0.000 0.531 317 S N 2.173 117.833 115.700 -0.067 0.000 2.584 317 S HA 0.539 5.011 4.470 0.002 0.000 0.273 317 S C -1.869 172.906 174.600 0.292 0.000 1.311 317 S CA -0.798 57.480 58.200 0.130 0.000 1.034 317 S CB 1.429 64.762 63.200 0.222 0.000 0.939 317 S HN 0.262 nan 8.310 nan 0.000 0.513 318 P HA 0.005 nan 4.420 nan 0.000 0.260 318 P C -0.374 177.144 177.300 0.362 0.000 1.172 318 P CA 0.311 63.562 63.100 0.253 0.000 0.760 318 P CB 0.015 31.695 31.700 -0.034 0.000 0.773 319 T N 1.408 116.167 114.554 0.341 0.000 2.888 319 T HA 0.568 4.919 4.350 0.002 0.000 0.284 319 T C 0.964 175.722 174.700 0.096 0.000 1.017 319 T CA -0.389 61.861 62.100 0.250 0.000 1.022 319 T CB 0.870 69.842 68.868 0.173 0.000 1.013 319 T HN 0.244 nan 8.240 nan 0.000 0.465 320 A N 4.191 127.014 122.820 0.004 0.000 2.267 320 A HA 0.361 4.683 4.320 0.002 0.000 0.213 320 A C 0.645 178.161 177.584 -0.113 0.000 1.192 320 A CA -0.102 51.807 52.037 -0.213 0.000 0.851 320 A CB -0.245 18.610 19.000 -0.241 0.000 0.881 320 A HN 0.632 nan 8.150 nan 0.000 0.494 321 I N 1.359 121.906 120.570 -0.037 0.000 2.588 321 I HA 0.073 4.245 4.170 0.002 0.000 0.283 321 I C 0.646 176.726 176.117 -0.060 0.000 1.119 321 I CA -0.936 60.348 61.300 -0.027 0.000 1.419 321 I CB 0.290 38.298 38.000 0.014 0.000 1.394 321 I HN 0.290 nan 8.210 nan 0.000 0.562 322 E N 4.154 124.322 120.200 -0.053 0.000 2.558 322 E HA 0.272 4.623 4.350 0.002 0.000 0.255 322 E C 0.923 177.487 176.600 -0.060 0.000 0.968 322 E CA 1.208 57.574 56.400 -0.057 0.000 0.939 322 E CB 0.071 29.747 29.700 -0.040 0.000 0.921 322 E HN 0.849 nan 8.360 nan 0.000 0.477 323 G N 2.259 111.017 108.800 -0.070 0.000 2.144 323 G HA2 -0.227 3.734 3.960 0.002 0.000 0.218 323 G HA3 -0.227 3.734 3.960 0.002 0.000 0.218 323 G C -0.098 174.754 174.900 -0.080 0.000 0.988 323 G CA -0.049 45.012 45.100 -0.064 0.000 0.659 323 G HN 0.456 nan 8.290 nan 0.000 0.522 324 V N 1.321 121.168 119.914 -0.111 0.000 2.383 324 V HA 0.453 4.575 4.120 0.002 0.000 0.275 324 V C 0.804 176.771 176.094 -0.211 0.000 1.036 324 V CA -0.761 61.441 62.300 -0.163 0.000 0.889 324 V CB 1.675 33.370 31.823 -0.214 0.000 0.985 324 V HN 0.356 nan 8.190 nan 0.000 0.459 325 K N 4.434 124.724 120.400 -0.182 0.000 2.339 325 K HA 0.314 4.636 4.320 0.002 0.000 0.286 325 K C -0.379 176.083 176.600 -0.229 0.000 1.050 325 K CA -0.204 55.997 56.287 -0.144 0.000 0.956 325 K CB 0.586 33.048 32.500 -0.063 0.000 0.990 325 K HN 0.723 nan 8.250 nan 0.000 0.475 326 Q N 2.122 121.821 119.800 -0.167 0.000 2.337 326 Q HA 0.384 4.725 4.340 0.002 0.000 0.266 326 Q C -0.611 175.426 176.000 0.062 0.000 1.023 326 Q CA -0.854 54.868 55.803 -0.136 0.000 0.829 326 Q CB 2.081 30.731 28.738 -0.147 0.000 1.306 326 Q HN 0.793 nan 8.270 nan 0.000 0.449 327 A N 1.614 124.566 122.820 0.219 0.000 2.455 327 A HA 0.542 4.863 4.320 0.002 0.000 0.244 327 A C 0.424 178.052 177.584 0.074 0.000 1.099 327 A CA 0.605 52.728 52.037 0.143 0.000 0.786 327 A CB -0.007 19.081 19.000 0.146 0.000 1.051 327 A HN 0.777 nan 8.150 nan 0.000 0.508 328 G N -1.743 107.081 108.800 0.041 0.000 2.820 328 G HA2 0.470 4.431 3.960 0.002 0.000 0.291 328 G HA3 0.470 4.431 3.960 0.002 0.000 0.291 328 G C 0.523 175.427 174.900 0.007 0.000 1.323 328 G CA 0.244 45.354 45.100 0.016 0.000 1.055 328 G HN 0.910 nan 8.290 nan 0.000 0.520 329 E N -0.848 119.349 120.200 -0.005 0.000 2.339 329 E HA -0.183 4.168 4.350 0.002 0.000 0.201 329 E C 0.634 177.235 176.600 0.001 0.000 1.015 329 E CA 1.608 58.003 56.400 -0.009 0.000 0.841 329 E CB 0.065 29.758 29.700 -0.011 0.000 0.754 329 E HN 0.277 nan 8.360 nan 0.000 0.508 330 D N 0.955 121.356 120.400 0.003 0.000 2.348 330 D HA -0.002 4.639 4.640 0.002 0.000 0.211 330 D C 0.419 176.717 176.300 -0.004 0.000 0.998 330 D CA 0.641 54.642 54.000 0.002 0.000 0.873 330 D CB 0.217 41.018 40.800 0.002 0.000 0.925 330 D HN 0.268 nan 8.370 nan 0.000 0.524 331 S N 0.527 116.226 115.700 -0.001 0.000 2.584 331 S HA 0.112 4.583 4.470 0.002 0.000 0.270 331 S C -1.656 172.937 174.600 -0.012 0.000 1.346 331 S CA -0.923 57.272 58.200 -0.008 0.000 1.018 331 S CB 1.571 64.772 63.200 0.001 0.000 0.899 331 S HN -0.187 nan 8.310 nan 0.000 0.542 332 P HA -0.025 nan 4.420 nan 0.000 0.218 332 P C 0.980 178.290 177.300 0.016 0.000 1.148 332 P CA 1.097 64.200 63.100 0.005 0.000 0.822 332 P CB -0.036 31.676 31.700 0.020 0.000 0.784 333 L N -2.004 119.216 121.223 -0.005 0.000 2.592 333 L HA 0.179 4.521 4.340 0.002 0.000 0.227 333 L C 2.222 179.061 176.870 -0.051 0.000 1.127 333 L CA 0.141 54.955 54.840 -0.042 0.000 0.884 333 L CB -0.703 41.327 42.059 -0.049 0.000 1.065 333 L HN -0.077 nan 8.230 nan 0.000 0.457 334 A N 0.971 123.775 122.820 -0.026 0.000 1.903 334 A HA -0.222 4.100 4.320 0.002 0.000 0.219 334 A C 2.381 179.941 177.584 -0.040 0.000 1.191 334 A CA 2.145 54.163 52.037 -0.032 0.000 0.638 334 A CB -1.137 17.855 19.000 -0.015 0.000 0.823 334 A HN 0.439 nan 8.150 nan 0.000 0.451 335 G N -1.257 107.542 108.800 -0.001 0.000 2.421 335 G HA2 -0.242 3.719 3.960 0.002 0.000 0.216 335 G HA3 -0.242 3.719 3.960 0.002 0.000 0.216 335 G C 1.645 176.536 174.900 -0.015 0.000 1.171 335 G CA 1.166 46.285 45.100 0.031 0.000 0.775 335 G HN 0.486 nan 8.290 nan 0.000 0.543 336 M N 1.472 121.020 119.600 -0.086 0.000 2.419 336 M HA 0.002 4.484 4.480 0.002 0.000 0.264 336 M C 1.925 178.134 176.300 -0.151 0.000 1.082 336 M CA 1.690 56.899 55.300 -0.152 0.000 1.119 336 M CB 0.101 32.530 32.600 -0.285 0.000 1.398 336 M HN 0.350 nan 8.290 nan 0.000 0.453 337 T N -3.931 110.536 114.554 -0.145 0.000 3.182 337 T HA 0.149 4.501 4.350 0.002 0.000 0.277 337 T C 0.953 175.541 174.700 -0.186 0.000 1.013 337 T CA -0.264 61.722 62.100 -0.189 0.000 0.900 337 T CB 0.047 68.821 68.868 -0.157 0.000 1.098 337 T HN 0.462 nan 8.240 nan 0.000 0.543 338 E N 0.641 120.727 120.200 -0.190 0.000 2.204 338 E HA -0.128 4.223 4.350 0.002 0.000 0.195 338 E C 0.005 176.288 176.600 -0.529 0.000 0.990 338 E CA 1.001 57.181 56.400 -0.366 0.000 0.821 338 E CB 0.012 29.428 29.700 -0.473 0.000 0.750 338 E HN 0.771 nan 8.360 nan 0.000 0.477 339 Y N -0.369 119.873 120.300 -0.096 0.000 2.720 339 Y HA 0.432 4.981 4.550 -0.002 0.000 0.268 339 Y C 0.146 175.966 175.900 -0.134 0.000 1.142 339 Y CA -0.348 57.711 58.100 -0.068 0.000 1.193 339 Y CB 0.385 38.824 38.460 -0.035 0.000 1.176 339 Y HN 0.008 nan 8.280 nan 0.000 0.542 340 A N -0.268 122.434 122.820 -0.197 0.000 2.565 340 A HA 0.176 4.497 4.320 0.002 0.000 0.237 340 A C 0.411 177.915 177.584 -0.133 0.000 1.053 340 A CA 0.444 52.182 52.037 -0.498 0.000 0.755 340 A CB -0.560 18.101 19.000 -0.566 0.000 0.980 340 A HN 0.629 nan 8.150 nan 0.000 0.506 341 F N -0.640 119.444 119.950 0.224 0.000 2.825 341 F HA -0.264 4.263 4.527 0.000 0.000 0.358 341 F C 1.328 177.215 175.800 0.146 0.000 0.639 341 F CA 1.390 59.497 58.000 0.177 0.000 1.153 341 F CB -2.656 36.359 39.000 0.025 0.000 1.610 341 F HN 0.948 nan 8.300 nan 0.000 0.305 342 T N -2.040 112.680 114.554 0.278 0.000 2.884 342 T HA 0.462 4.813 4.350 0.002 0.000 0.277 342 T C 1.068 175.874 174.700 0.176 0.000 0.976 342 T CA -0.059 62.168 62.100 0.212 0.000 0.956 342 T CB 1.581 70.581 68.868 0.219 0.000 1.113 342 T HN 0.139 nan 8.240 nan 0.000 0.554 343 D N -0.647 119.824 120.400 0.118 0.000 2.392 343 D HA -0.085 4.556 4.640 0.002 0.000 0.228 343 D C 1.448 177.779 176.300 0.052 0.000 1.003 343 D CA 0.441 54.487 54.000 0.077 0.000 0.917 343 D CB -0.271 40.559 40.800 0.050 0.000 0.890 343 D HN 0.586 nan 8.370 nan 0.000 0.532 344 R N -0.882 119.650 120.500 0.054 0.000 2.317 344 R HA 0.079 4.420 4.340 0.002 0.000 0.208 344 R C 0.684 177.039 176.300 0.092 0.000 0.914 344 R CA 0.029 56.130 56.100 0.002 0.000 1.060 344 R CB -0.066 30.134 30.300 -0.165 0.000 1.015 344 R HN 0.388 nan 8.270 nan 0.000 0.498 345 H N 1.539 120.609 119.070 0.001 0.000 2.432 345 H HA 0.148 4.705 4.556 0.002 0.000 0.226 345 H C -0.311 175.001 175.328 -0.027 0.000 1.634 345 H CA -0.806 55.223 56.048 -0.030 0.000 1.253 345 H CB -0.049 29.685 29.762 -0.047 0.000 1.584 345 H HN -0.006 nan 8.280 nan 0.000 0.545 346 L N 0.270 121.465 121.223 -0.046 0.000 2.479 346 L HA 0.176 4.518 4.340 0.002 0.000 0.270 346 L C 0.009 176.739 176.870 -0.235 0.000 1.236 346 L CA -0.540 54.241 54.840 -0.098 0.000 0.823 346 L CB 0.122 42.162 42.059 -0.031 0.000 1.098 346 L HN -0.039 nan 8.230 nan 0.000 0.500 347 V N 0.156 119.985 119.914 -0.143 0.000 2.649 347 V HA 0.093 4.215 4.120 0.002 0.000 0.292 347 V C -0.084 175.932 176.094 -0.130 0.000 1.055 347 V CA -0.355 61.864 62.300 -0.135 0.000 1.023 347 V CB 0.716 32.540 31.823 0.002 0.000 0.992 347 V HN 0.710 nan 8.190 nan 0.000 0.480 348 W N 3.649 124.880 121.300 -0.115 0.000 2.579 348 W HA -0.054 4.609 4.660 0.005 0.000 0.335 348 W C 1.391 177.710 176.519 -0.333 0.000 1.143 348 W CA -0.038 57.198 57.345 -0.182 0.000 1.323 348 W CB 0.119 29.467 29.460 -0.185 0.000 1.161 348 W HN 0.539 nan 8.180 nan 0.000 0.567 349 L N 2.462 123.576 121.223 -0.182 0.000 2.217 349 L HA -0.210 4.132 4.340 0.002 0.000 0.211 349 L C 2.736 178.910 176.870 -1.161 0.000 1.107 349 L CA 0.841 55.370 54.840 -0.519 0.000 0.783 349 L CB -0.578 41.242 42.059 -0.398 0.000 0.919 349 L HN 0.578 nan 8.230 nan 0.000 0.442 350 Q N 0.621 119.651 119.800 -1.283 0.000 2.515 350 Q HA -0.228 4.114 4.340 0.002 0.000 0.214 350 Q C 1.573 177.254 176.000 -0.532 0.000 0.971 350 Q CA 0.869 55.987 55.803 -1.142 0.000 0.952 350 Q CB -0.279 28.113 28.738 -0.577 0.000 0.999 350 Q HN 0.588 nan 8.270 nan 0.000 0.524 351 Q N 0.131 119.621 119.800 -0.516 0.000 2.181 351 Q HA -0.168 4.173 4.340 0.002 0.000 0.205 351 Q C 0.185 175.830 176.000 -0.592 0.000 0.980 351 Q CA 1.436 56.914 55.803 -0.541 0.000 0.862 351 Q CB 0.097 28.426 28.738 -0.683 0.000 0.905 351 Q HN 0.585 nan 8.270 nan 0.000 0.429 352 Y N -1.927 118.308 120.300 -0.108 0.000 2.584 352 Y HA 0.161 4.712 4.550 0.002 0.000 0.254 352 Y C -0.308 175.700 175.900 0.180 0.000 1.177 352 Y CA -0.825 57.307 58.100 0.054 0.000 1.216 352 Y CB 0.345 38.890 38.460 0.142 0.000 1.172 352 Y HN 0.083 nan 8.280 nan 0.000 0.529 353 W N 0.491 121.806 121.300 0.024 0.000 2.415 353 W HA 0.375 5.037 4.660 0.003 0.000 0.355 353 W C 1.465 177.950 176.519 -0.057 0.000 1.161 353 W CA -1.056 56.265 57.345 -0.040 0.000 1.315 353 W CB 0.060 29.509 29.460 -0.017 0.000 1.261 353 W HN -0.050 nan 8.180 nan 0.000 0.636 354 T N -2.567 112.067 114.554 0.133 0.000 3.065 354 T HA 0.213 4.565 4.350 0.002 0.000 0.252 354 T C 0.519 175.260 174.700 0.069 0.000 1.099 354 T CA 0.650 62.782 62.100 0.052 0.000 1.063 354 T CB -0.025 68.836 68.868 -0.013 0.000 0.948 354 T HN 0.400 nan 8.240 nan 0.000 0.506 355 S N 0.529 116.325 115.700 0.160 0.000 2.683 355 S HA 0.418 4.890 4.470 0.002 0.000 0.269 355 S C -0.232 174.559 174.600 0.318 0.000 1.165 355 S CA -0.213 58.090 58.200 0.172 0.000 0.840 355 S CB 1.301 64.588 63.200 0.145 0.000 1.169 355 S HN 0.392 nan 8.310 nan 0.000 0.490 356 E N -0.468 119.821 120.200 0.148 0.000 2.568 356 E HA 0.408 4.760 4.350 0.002 0.000 0.220 356 E C 1.652 178.016 176.600 -0.392 0.000 0.869 356 E CA 0.194 56.617 56.400 0.039 0.000 1.268 356 E CB -0.034 29.680 29.700 0.024 0.000 1.252 356 E HN 0.636 nan 8.360 nan 0.000 0.606 357 A N 2.459 125.124 122.820 -0.258 0.000 1.865 357 A HA -0.240 4.081 4.320 0.002 0.000 0.217 357 A C 1.735 179.127 177.584 -0.321 0.000 1.191 357 A CA 2.100 53.990 52.037 -0.244 0.000 0.623 357 A CB -0.721 18.259 19.000 -0.032 0.000 0.826 357 A HN 0.191 nan 8.150 nan 0.000 0.444 358 D N -1.377 118.812 120.400 -0.353 0.000 2.265 358 D HA -0.134 4.508 4.640 0.002 0.000 0.208 358 D C 1.454 177.388 176.300 -0.610 0.000 0.977 358 D CA 0.978 54.727 54.000 -0.417 0.000 0.871 358 D CB -0.367 40.218 40.800 -0.357 0.000 0.925 358 D HN 0.512 nan 8.370 nan 0.000 0.485 359 F N 0.945 120.258 119.950 -1.062 0.000 2.163 359 F HA -0.095 4.433 4.527 0.002 0.000 0.297 359 F C 2.164 177.823 175.800 -0.235 0.000 1.094 359 F CA 1.445 58.986 58.000 -0.765 0.000 1.290 359 F CB -0.278 38.322 39.000 -0.668 0.000 1.017 359 F HN 0.072 nan 8.300 nan 0.000 0.483 360 H N -1.372 117.705 119.070 0.011 0.000 2.319 360 H HA -0.170 4.387 4.556 0.002 0.000 0.299 360 H C 2.136 177.417 175.328 -0.077 0.000 1.092 360 H CA 1.729 57.782 56.048 0.009 0.000 1.302 360 H CB -0.815 29.009 29.762 0.104 0.000 1.373 360 H HN 0.171 nan 8.280 nan 0.000 0.497 361 T N 2.009 116.567 114.554 0.006 0.000 2.652 361 T HA -0.166 4.186 4.350 0.002 0.000 0.267 361 T C 2.178 176.848 174.700 -0.050 0.000 1.039 361 T CA 1.609 63.702 62.100 -0.011 0.000 1.153 361 T CB -0.418 68.426 68.868 -0.039 0.000 0.863 361 T HN 0.314 nan 8.240 nan 0.000 0.428 362 L N 0.986 122.129 121.223 -0.134 0.000 2.042 362 L HA -0.055 4.286 4.340 0.002 0.000 0.210 362 L C 2.344 179.169 176.870 -0.076 0.000 1.076 362 L CA 1.847 56.619 54.840 -0.114 0.000 0.749 362 L CB -2.026 39.928 42.059 -0.174 0.000 0.893 362 L HN 0.059 nan 8.230 nan 0.000 0.432 363 T N -0.202 114.258 114.554 -0.156 0.000 2.720 363 T HA -0.203 4.149 4.350 0.002 0.000 0.268 363 T C 1.824 176.546 174.700 0.037 0.000 1.037 363 T CA 2.299 64.360 62.100 -0.065 0.000 1.144 363 T CB -0.332 68.475 68.868 -0.101 0.000 0.864 363 T HN 0.349 nan 8.240 nan 0.000 0.444 364 M N 1.535 121.158 119.600 0.038 0.000 2.288 364 M HA 0.158 4.639 4.480 0.002 0.000 0.266 364 M C 1.468 177.823 176.300 0.091 0.000 1.072 364 M CA 1.083 56.427 55.300 0.073 0.000 1.132 364 M CB -0.580 32.067 32.600 0.078 0.000 1.386 364 M HN -0.047 nan 8.290 nan 0.000 0.432 365 N N -1.044 117.698 118.700 0.070 0.000 2.396 365 N HA -0.137 4.604 4.740 0.002 0.000 0.180 365 N C 1.444 177.016 175.510 0.103 0.000 1.028 365 N CA 0.893 53.985 53.050 0.070 0.000 0.893 365 N CB -0.490 38.025 38.487 0.047 0.000 0.967 365 N HN 0.484 nan 8.380 nan 0.000 0.440 366 Y N 1.318 121.617 120.300 -0.002 0.000 2.184 366 Y HA -0.074 4.477 4.550 0.002 0.000 0.290 366 Y C 2.084 177.984 175.900 -0.000 0.000 1.129 366 Y CA 0.902 58.997 58.100 -0.008 0.000 1.144 366 Y CB -0.511 37.932 38.460 -0.028 0.000 0.995 366 Y HN -0.195 nan 8.280 nan 0.000 0.513 367 V N 0.467 120.280 119.914 -0.167 0.000 2.287 367 V HA -0.306 3.815 4.120 0.002 0.000 0.248 367 V C 2.442 178.506 176.094 -0.050 0.000 1.053 367 V CA 1.886 64.051 62.300 -0.224 0.000 1.027 367 V CB -1.149 30.589 31.823 -0.141 0.000 0.646 367 V HN 0.479 nan 8.190 nan 0.000 0.447 368 L N 1.065 122.389 121.223 0.168 0.000 1.989 368 L HA -0.161 4.181 4.340 0.002 0.000 0.211 368 L C 2.562 179.460 176.870 0.046 0.000 1.071 368 L CA 3.038 58.011 54.840 0.222 0.000 0.749 368 L CB -1.215 40.916 42.059 0.120 0.000 0.890 368 L HN 0.607 nan 8.230 nan 0.000 0.431 369 T N -4.321 110.218 114.554 -0.026 0.000 3.037 369 T HA 0.281 4.632 4.350 0.002 0.000 0.251 369 T C 1.564 176.216 174.700 -0.080 0.000 1.079 369 T CA 0.575 62.659 62.100 -0.027 0.000 1.067 369 T CB -0.160 68.719 68.868 0.019 0.000 0.948 369 T HN 0.724 nan 8.240 nan 0.000 0.496 370 G N 1.627 110.269 108.800 -0.262 0.000 2.189 370 G HA2 -0.261 3.701 3.960 0.002 0.000 0.267 370 G HA3 -0.261 3.701 3.960 0.002 0.000 0.267 370 G C -0.116 174.807 174.900 0.039 0.000 0.975 370 G CA 0.318 45.237 45.100 -0.302 0.000 0.644 370 G HN 0.736 nan 8.290 nan 0.000 0.537 371 D N 0.507 121.008 120.400 0.167 0.000 2.365 371 D HA 0.349 4.990 4.640 0.002 0.000 0.237 371 D C 1.526 178.013 176.300 0.310 0.000 1.190 371 D CA -0.233 53.894 54.000 0.212 0.000 0.867 371 D CB 0.454 41.330 40.800 0.126 0.000 1.050 371 D HN 0.399 nan 8.370 nan 0.000 0.491 372 K N 2.692 123.230 120.400 0.231 0.000 1.984 372 K HA -0.193 4.129 4.320 0.002 0.000 0.209 372 K C 1.683 178.300 176.600 0.029 0.000 1.046 372 K CA 0.935 57.272 56.287 0.083 0.000 0.934 372 K CB 0.010 32.551 32.500 0.069 0.000 0.717 372 K HN 0.281 nan 8.250 nan 0.000 0.438 373 Q N 0.711 120.540 119.800 0.048 0.000 2.096 373 Q HA -0.123 4.219 4.340 0.002 0.000 0.204 373 Q C 2.008 178.029 176.000 0.035 0.000 0.982 373 Q CA 2.087 57.911 55.803 0.035 0.000 0.850 373 Q CB -0.751 28.009 28.738 0.036 0.000 0.901 373 Q HN 0.415 nan 8.270 nan 0.000 0.422 374 G N 0.586 109.415 108.800 0.048 0.000 2.513 374 G HA2 -0.369 3.593 3.960 0.002 0.000 0.219 374 G HA3 -0.369 3.593 3.960 0.002 0.000 0.219 374 G C 1.467 176.389 174.900 0.037 0.000 1.160 374 G CA 1.176 46.304 45.100 0.047 0.000 0.767 374 G HN 0.478 nan 8.290 nan 0.000 0.571 375 M N 0.108 119.725 119.600 0.028 0.000 2.080 375 M HA -0.097 4.384 4.480 0.002 0.000 0.260 375 M C 2.595 178.900 176.300 0.008 0.000 1.068 375 M CA 1.457 56.750 55.300 -0.013 0.000 1.109 375 M CB -0.163 32.349 32.600 -0.147 0.000 1.342 375 M HN 0.115 nan 8.290 nan 0.000 0.405 376 V N 1.808 121.729 119.914 0.012 0.000 2.255 376 V HA -0.348 3.774 4.120 0.002 0.000 0.247 376 V C 2.037 178.156 176.094 0.041 0.000 1.051 376 V CA 2.280 64.604 62.300 0.039 0.000 1.018 376 V CB -1.247 30.598 31.823 0.037 0.000 0.641 376 V HN 0.571 nan 8.190 nan 0.000 0.445 377 N N 0.182 118.900 118.700 0.031 0.000 2.166 377 N HA -0.165 4.576 4.740 0.002 0.000 0.186 377 N C 1.502 177.030 175.510 0.029 0.000 1.019 377 N CA 1.627 54.693 53.050 0.027 0.000 0.856 377 N CB -0.567 37.934 38.487 0.022 0.000 0.993 377 N HN 0.484 nan 8.380 nan 0.000 0.426 378 D N 1.168 121.584 120.400 0.027 0.000 2.092 378 D HA -0.071 4.571 4.640 0.002 0.000 0.193 378 D C 2.213 178.538 176.300 0.042 0.000 0.994 378 D CA 0.534 54.544 54.000 0.017 0.000 0.828 378 D CB -0.378 40.419 40.800 -0.004 0.000 0.963 378 D HN 0.161 nan 8.370 nan 0.000 0.450 379 L N 0.376 121.644 121.223 0.076 0.000 1.943 379 L HA -0.229 4.113 4.340 0.002 0.000 0.215 379 L C 2.065 179.046 176.870 0.186 0.000 1.074 379 L CA 1.511 56.456 54.840 0.176 0.000 0.759 379 L CB -0.554 41.625 42.059 0.200 0.000 0.888 379 L HN 0.061 nan 8.230 nan 0.000 0.433 380 N N -0.379 118.387 118.700 0.110 0.000 2.091 380 N HA -0.252 4.490 4.740 0.002 0.000 0.193 380 N C 1.765 177.296 175.510 0.036 0.000 1.021 380 N CA 1.468 54.557 53.050 0.065 0.000 0.862 380 N CB -0.248 38.251 38.487 0.021 0.000 1.018 380 N HN 0.403 nan 8.380 nan 0.000 0.429 381 A N 0.376 123.212 122.820 0.026 0.000 1.933 381 A HA -0.140 4.181 4.320 0.002 0.000 0.218 381 A C 1.962 179.534 177.584 -0.019 0.000 1.175 381 A CA 0.957 52.995 52.037 0.002 0.000 0.628 381 A CB -0.816 18.191 19.000 0.011 0.000 0.814 381 A HN 0.414 nan 8.150 nan 0.000 0.444 382 F N -0.417 119.401 119.950 -0.220 0.000 2.171 382 F HA -0.084 4.444 4.527 0.002 0.000 0.300 382 F C 1.645 177.123 175.800 -0.537 0.000 1.090 382 F CA 1.218 58.966 58.000 -0.421 0.000 1.293 382 F CB -0.368 38.269 39.000 -0.606 0.000 1.013 382 F HN 0.197 nan 8.300 nan 0.000 0.486 383 F N 0.432 120.123 119.950 -0.431 0.000 2.262 383 F HA -0.011 4.518 4.527 0.003 0.000 0.292 383 F C 2.205 177.780 175.800 -0.374 0.000 1.081 383 F CA 0.788 58.444 58.000 -0.573 0.000 1.355 383 F CB -1.200 37.510 39.000 -0.484 0.000 1.069 383 F HN -0.117 nan 8.300 nan 0.000 0.506 384 N N 1.021 119.677 118.700 -0.073 0.000 2.037 384 N HA -0.183 4.558 4.740 0.002 0.000 0.196 384 N C -0.798 174.657 175.510 -0.092 0.000 1.034 384 N CA 1.710 54.718 53.050 -0.070 0.000 0.861 384 N CB -2.116 36.342 38.487 -0.048 0.000 1.039 384 N HN 0.166 nan 8.380 nan 0.000 0.427 385 P HA -0.125 nan 4.420 nan 0.000 0.218 385 P C 1.326 178.562 177.300 -0.107 0.000 1.146 385 P CA 1.361 64.399 63.100 -0.103 0.000 0.820 385 P CB -0.078 31.552 31.700 -0.117 0.000 0.778 386 M N -1.981 117.528 119.600 -0.152 0.000 2.506 386 M HA -0.026 4.455 4.480 0.002 0.000 0.260 386 M C 1.674 177.931 176.300 -0.072 0.000 1.104 386 M CA 1.381 56.608 55.300 -0.122 0.000 1.112 386 M CB -0.320 32.172 32.600 -0.181 0.000 1.401 386 M HN -0.112 nan 8.290 nan 0.000 0.473 387 K N 0.593 120.951 120.400 -0.071 0.000 2.314 387 K HA 0.140 4.462 4.320 0.002 0.000 0.198 387 K C 0.941 177.531 176.600 -0.017 0.000 1.045 387 K CA 0.220 56.482 56.287 -0.041 0.000 0.988 387 K CB 0.071 32.536 32.500 -0.057 0.000 0.783 387 K HN 0.378 nan 8.250 nan 0.000 0.484 388 M N 0.000 119.586 119.600 -0.024 0.000 2.572 388 M HA 0.000 4.481 4.480 0.002 0.000 0.227 388 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 388 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 388 M HN 0.000 nan 8.290 nan 0.000 0.411