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 3lk4_1_Y DATA FIRST_RESID 8 DATA SEQUENCE VSDEEKVRIA AKFITHAPPG EFNEVFNDVR LLLNNDNLLR EGAAHAFAQY DATA SEQUENCE NMDQFTPVKI EGYDDQVLIT EHGDLGNGRF LDPRNKISFK FDHLRKEASD DATA SEQUENCE PQPEDTESAL KQWRDACDSA LRAYVKDHYP NGFCTVYGKS IDGQQTIIAC DATA SEQUENCE IESHQFQPKN FWNGRWRSEW KFTITPPTAQ VAAVLKIQVH YYEDGNVQLV DATA SEQUENCE SHKDIQDSVQ VSSDVQTAKE FIKIIENAEN EYQTAISENY QTMSDTTFKA DATA SEQUENCE LRRQLPVTRT KIDWNKILS 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.081 176.094 -0.021 0.000 1.182 8 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 8 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 9 S N 1.304 116.990 115.700 -0.024 0.000 2.632 9 S HA 0.369 4.839 4.470 0.001 0.000 0.267 9 S C 0.632 175.216 174.600 -0.027 0.000 1.276 9 S CA -0.162 58.025 58.200 -0.023 0.000 0.998 9 S CB 1.406 64.593 63.200 -0.022 0.000 0.953 9 S HN 0.702 nan 8.310 nan 0.000 0.547 10 D N 1.001 121.387 120.400 -0.023 0.000 2.149 10 D HA -0.090 4.550 4.640 0.001 0.000 0.198 10 D C 1.809 178.091 176.300 -0.029 0.000 0.990 10 D CA 1.578 55.563 54.000 -0.025 0.000 0.839 10 D CB -0.233 40.556 40.800 -0.018 0.000 0.948 10 D HN 0.788 nan 8.370 nan 0.000 0.460 11 E N 0.055 120.238 120.200 -0.027 0.000 2.077 11 E HA -0.201 4.149 4.350 0.001 0.000 0.193 11 E C 1.895 178.471 176.600 -0.041 0.000 0.989 11 E CA 0.957 57.339 56.400 -0.030 0.000 0.800 11 E CB 0.036 29.720 29.700 -0.026 0.000 0.746 11 E HN 0.157 nan 8.360 nan 0.000 0.452 12 E N 1.413 121.586 120.200 -0.044 0.000 2.106 12 E HA -0.154 4.196 4.350 0.001 0.000 0.192 12 E C 1.639 178.193 176.600 -0.077 0.000 0.984 12 E CA 1.295 57.661 56.400 -0.057 0.000 0.806 12 E CB 0.101 29.771 29.700 -0.049 0.000 0.750 12 E HN 0.070 nan 8.360 nan 0.000 0.458 13 K N -0.279 120.081 120.400 -0.067 0.000 2.026 13 K HA -0.092 4.228 4.320 0.001 0.000 0.208 13 K C 2.159 178.701 176.600 -0.096 0.000 1.048 13 K CA 1.356 57.596 56.287 -0.079 0.000 0.929 13 K CB -0.382 32.086 32.500 -0.053 0.000 0.713 13 K HN 0.084 nan 8.250 nan 0.000 0.439 14 V N 1.757 121.627 119.914 -0.073 0.000 2.667 14 V HA -0.187 3.934 4.120 0.001 0.000 0.252 14 V C 2.405 178.448 176.094 -0.085 0.000 1.065 14 V CA 1.352 63.609 62.300 -0.071 0.000 1.083 14 V CB -0.358 31.441 31.823 -0.041 0.000 0.692 14 V HN 0.271 nan 8.190 nan 0.000 0.468 15 R N -0.161 120.290 120.500 -0.082 0.000 2.081 15 R HA -0.137 4.204 4.340 0.001 0.000 0.235 15 R C 2.204 178.406 176.300 -0.163 0.000 1.131 15 R CA 2.255 58.303 56.100 -0.086 0.000 0.960 15 R CB -0.380 29.874 30.300 -0.077 0.000 0.856 15 R HN 0.539 nan 8.270 nan 0.000 0.436 16 I N 0.847 121.278 120.570 -0.231 0.000 2.226 16 I HA -0.250 3.920 4.170 0.001 0.000 0.245 16 I C 2.619 178.405 176.117 -0.550 0.000 1.100 16 I CA 1.284 62.319 61.300 -0.443 0.000 1.374 16 I CB -0.394 37.335 38.000 -0.451 0.000 1.057 16 I HN 0.305 nan 8.210 nan 0.000 0.413 17 A N 0.796 123.433 122.820 -0.305 0.000 1.883 17 A HA -0.209 4.112 4.320 0.001 0.000 0.217 17 A C 2.556 180.052 177.584 -0.146 0.000 1.186 17 A CA 2.017 53.948 52.037 -0.176 0.000 0.624 17 A CB -0.937 17.995 19.000 -0.114 0.000 0.822 17 A HN 0.435 nan 8.150 nan 0.000 0.444 18 A N -0.203 122.520 122.820 -0.162 0.000 1.902 18 A HA -0.196 4.125 4.320 0.001 0.000 0.217 18 A C 2.145 179.635 177.584 -0.157 0.000 1.181 18 A CA 2.129 54.059 52.037 -0.178 0.000 0.623 18 A CB -0.498 18.426 19.000 -0.127 0.000 0.818 18 A HN 0.602 nan 8.150 nan 0.000 0.443 19 K N -1.473 118.818 120.400 -0.182 0.000 2.032 19 K HA -0.168 4.152 4.320 0.001 0.000 0.209 19 K C 1.718 178.228 176.600 -0.150 0.000 1.048 19 K CA 1.732 57.880 56.287 -0.233 0.000 0.927 19 K CB -0.361 32.017 32.500 -0.203 0.000 0.712 19 K HN 0.297 nan 8.250 nan 0.000 0.441 20 F N 1.632 121.520 119.950 -0.103 0.000 2.095 20 F HA -0.165 4.363 4.527 0.000 0.000 0.298 20 F C 2.232 177.978 175.800 -0.089 0.000 1.104 20 F CA 0.870 58.839 58.000 -0.051 0.000 1.232 20 F CB -0.812 38.150 39.000 -0.064 0.000 0.987 20 F HN 0.021 nan 8.300 nan 0.000 0.475 21 I N -0.079 120.534 120.570 0.073 0.000 2.208 21 I HA -0.331 3.840 4.170 0.001 0.000 0.245 21 I C 2.351 178.482 176.117 0.023 0.000 1.097 21 I CA 2.013 63.287 61.300 -0.044 0.000 1.363 21 I CB -0.779 37.191 38.000 -0.050 0.000 1.051 21 I HN 0.222 nan 8.210 nan 0.000 0.413 22 T N -3.404 111.155 114.554 0.008 0.000 3.118 22 T HA -0.116 4.234 4.350 0.001 0.000 0.260 22 T C 1.177 175.993 174.700 0.193 0.000 1.139 22 T CA 0.929 63.100 62.100 0.119 0.000 1.085 22 T CB -0.604 68.231 68.868 -0.055 0.000 0.934 22 T HN 0.498 nan 8.240 nan 0.000 0.518 23 H N 0.605 119.802 119.070 0.211 0.000 2.520 23 H HA 0.644 5.200 4.556 0.000 0.000 0.284 23 H C 1.059 176.467 175.328 0.134 0.000 1.037 23 H CA -0.624 55.527 56.048 0.171 0.000 1.168 23 H CB 0.231 30.074 29.762 0.135 0.000 1.497 23 H HN 0.473 nan 8.280 nan 0.000 0.547 24 A N 2.996 125.962 122.820 0.243 0.000 2.546 24 A HA 0.102 4.422 4.320 0.001 0.000 0.243 24 A C -1.881 175.857 177.584 0.256 0.000 1.063 24 A CA -1.015 51.098 52.037 0.128 0.000 0.757 24 A CB 0.065 19.026 19.000 -0.065 0.000 0.991 24 A HN 0.170 nan 8.150 nan 0.000 0.503 25 P HA 0.251 nan 4.420 nan 0.000 0.273 25 P C -2.760 174.663 177.300 0.205 0.000 1.250 25 P CA -1.509 61.658 63.100 0.112 0.000 0.793 25 P CB -0.571 31.094 31.700 -0.058 0.000 1.011 26 P HA 0.084 nan 4.420 nan 0.000 0.268 26 P C 1.024 178.251 177.300 -0.122 0.000 1.204 26 P CA 1.109 64.346 63.100 0.228 0.000 0.768 26 P CB -0.181 31.765 31.700 0.410 0.000 0.842 27 G N 2.630 111.078 108.800 -0.587 0.000 2.184 27 G HA2 -0.293 3.667 3.960 0.001 0.000 0.264 27 G HA3 -0.293 3.667 3.960 0.001 0.000 0.264 27 G C 0.412 175.056 174.900 -0.426 0.000 0.975 27 G CA 0.083 44.418 45.100 -1.275 0.000 0.642 27 G HN 0.607 nan 8.290 nan 0.000 0.536 28 E N -1.030 119.085 120.200 -0.141 0.000 2.734 28 E HA 0.356 4.707 4.350 0.001 0.000 0.211 28 E C 1.286 177.861 176.600 -0.042 0.000 0.991 28 E CA -0.670 55.685 56.400 -0.074 0.000 1.065 28 E CB 0.179 29.833 29.700 -0.078 0.000 1.047 28 E HN 0.400 nan 8.360 nan 0.000 0.470 29 F N 2.338 122.198 119.950 -0.150 0.000 2.095 29 F HA -0.253 4.274 4.527 0.001 0.000 0.298 29 F C 1.618 177.358 175.800 -0.099 0.000 1.104 29 F CA 1.759 59.611 58.000 -0.246 0.000 1.232 29 F CB 0.101 38.870 39.000 -0.385 0.000 0.987 29 F HN 0.015 nan 8.300 nan 0.000 0.475 30 N N 0.639 119.379 118.700 0.066 0.000 2.120 30 N HA -0.167 4.573 4.740 0.001 0.000 0.188 30 N C 1.639 177.138 175.510 -0.018 0.000 1.024 30 N CA 1.658 54.731 53.050 0.039 0.000 0.852 30 N CB -0.551 37.983 38.487 0.078 0.000 1.003 30 N HN 0.342 nan 8.380 nan 0.000 0.424 31 E N 0.221 120.390 120.200 -0.052 0.000 2.051 31 E HA -0.052 4.298 4.350 0.001 0.000 0.192 31 E C 2.086 178.617 176.600 -0.115 0.000 0.991 31 E CA 0.506 56.867 56.400 -0.064 0.000 0.799 31 E CB -0.423 29.238 29.700 -0.065 0.000 0.748 31 E HN 0.065 nan 8.360 nan 0.000 0.449 32 V N 0.612 120.419 119.914 -0.178 0.000 2.358 32 V HA -0.214 3.907 4.120 0.001 0.000 0.246 32 V C 1.978 177.932 176.094 -0.234 0.000 1.047 32 V CA 1.706 63.876 62.300 -0.217 0.000 1.035 32 V CB -0.508 31.170 31.823 -0.242 0.000 0.658 32 V HN 0.236 nan 8.190 nan 0.000 0.452 33 F N 1.809 121.470 119.950 -0.482 0.000 2.095 33 F HA -0.220 4.308 4.527 0.001 0.000 0.298 33 F C 2.364 178.053 175.800 -0.185 0.000 1.104 33 F CA 2.068 59.826 58.000 -0.404 0.000 1.232 33 F CB -0.410 38.266 39.000 -0.541 0.000 0.987 33 F HN 0.175 nan 8.300 nan 0.000 0.475 34 N N 0.788 119.399 118.700 -0.147 0.000 2.120 34 N HA -0.182 4.558 4.740 0.001 0.000 0.188 34 N C 1.483 176.864 175.510 -0.216 0.000 1.024 34 N CA 1.625 54.569 53.050 -0.177 0.000 0.852 34 N CB -0.714 37.759 38.487 -0.024 0.000 1.003 34 N HN 0.354 nan 8.380 nan 0.000 0.424 35 D N 0.726 121.023 120.400 -0.173 0.000 2.103 35 D HA -0.117 4.523 4.640 0.001 0.000 0.190 35 D C 2.147 178.347 176.300 -0.166 0.000 0.997 35 D CA 0.801 54.712 54.000 -0.148 0.000 0.833 35 D CB -0.590 40.124 40.800 -0.142 0.000 0.961 35 D HN -0.002 nan 8.370 nan 0.000 0.447 36 V N 0.982 120.776 119.914 -0.200 0.000 2.332 36 V HA -0.237 3.883 4.120 0.001 0.000 0.248 36 V C 2.576 178.529 176.094 -0.234 0.000 1.055 36 V CA 1.703 63.909 62.300 -0.157 0.000 1.038 36 V CB -0.479 31.260 31.823 -0.139 0.000 0.651 36 V HN 0.184 nan 8.190 nan 0.000 0.450 37 R N -0.160 120.090 120.500 -0.417 0.000 2.081 37 R HA -0.128 4.212 4.340 0.001 0.000 0.235 37 R C 2.230 178.412 176.300 -0.198 0.000 1.131 37 R CA 1.608 57.477 56.100 -0.385 0.000 0.960 37 R CB -0.221 29.739 30.300 -0.567 0.000 0.856 37 R HN 0.467 nan 8.270 nan 0.000 0.436 38 L N 0.521 121.645 121.223 -0.164 0.000 2.156 38 L HA -0.123 4.217 4.340 0.001 0.000 0.208 38 L C 2.383 179.210 176.870 -0.072 0.000 1.095 38 L CA 0.736 55.518 54.840 -0.097 0.000 0.770 38 L CB -0.287 41.724 42.059 -0.079 0.000 0.914 38 L HN 0.233 nan 8.230 nan 0.000 0.439 39 L N -0.688 120.492 121.223 -0.072 0.000 2.056 39 L HA -0.216 4.124 4.340 0.001 0.000 0.207 39 L C 2.493 179.341 176.870 -0.037 0.000 1.078 39 L CA 0.829 55.645 54.840 -0.040 0.000 0.749 39 L CB -0.402 41.649 42.059 -0.014 0.000 0.901 39 L HN 0.204 nan 8.230 nan 0.000 0.433 40 L N 0.326 121.517 121.223 -0.054 0.000 2.093 40 L HA -0.121 4.220 4.340 0.001 0.000 0.208 40 L C 1.076 177.921 176.870 -0.042 0.000 1.085 40 L CA 1.158 55.968 54.840 -0.050 0.000 0.755 40 L CB -0.540 41.479 42.059 -0.066 0.000 0.904 40 L HN 0.448 nan 8.230 nan 0.000 0.435 41 N N 1.143 119.813 118.700 -0.050 0.000 2.725 41 N HA -0.275 4.465 4.740 0.001 0.000 0.251 41 N C -0.692 174.802 175.510 -0.026 0.000 1.031 41 N CA 0.908 53.936 53.050 -0.037 0.000 0.720 41 N CB -1.586 36.884 38.487 -0.028 0.000 0.930 41 N HN 0.603 nan 8.380 nan 0.000 0.543 42 N N 0.262 118.947 118.700 -0.026 0.000 2.976 42 N HA 0.135 4.875 4.740 0.001 0.000 0.220 42 N C -0.266 175.243 175.510 -0.002 0.000 1.428 42 N CA -0.369 52.673 53.050 -0.012 0.000 0.748 42 N CB 0.507 38.986 38.487 -0.013 0.000 1.484 42 N HN 0.014 nan 8.380 nan 0.000 0.578 43 D N 0.897 121.302 120.400 0.008 0.000 2.149 43 D HA -0.108 4.532 4.640 0.001 0.000 0.198 43 D C 1.184 177.512 176.300 0.047 0.000 0.990 43 D CA 1.308 55.328 54.000 0.033 0.000 0.839 43 D CB 0.253 41.078 40.800 0.041 0.000 0.948 43 D HN 0.628 nan 8.370 nan 0.000 0.460 44 N N -0.161 118.559 118.700 0.033 0.000 2.084 44 N HA -0.129 4.611 4.740 0.001 0.000 0.190 44 N C 1.735 177.264 175.510 0.032 0.000 1.030 44 N CA 0.402 53.473 53.050 0.034 0.000 0.849 44 N CB -0.095 38.406 38.487 0.023 0.000 1.012 44 N HN 0.029 nan 8.380 nan 0.000 0.423 45 L N 0.962 122.196 121.223 0.019 0.000 2.042 45 L HA -0.079 4.261 4.340 0.001 0.000 0.210 45 L C 1.943 178.823 176.870 0.016 0.000 1.076 45 L CA 1.330 56.176 54.840 0.011 0.000 0.749 45 L CB -0.689 41.368 42.059 -0.003 0.000 0.893 45 L HN 0.186 nan 8.230 nan 0.000 0.432 46 L N -0.328 120.909 121.223 0.022 0.000 2.017 46 L HA -0.201 4.139 4.340 0.001 0.000 0.208 46 L C 2.756 179.673 176.870 0.078 0.000 1.073 46 L CA 2.023 56.884 54.840 0.035 0.000 0.745 46 L CB -0.732 41.356 42.059 0.048 0.000 0.894 46 L HN 0.329 nan 8.230 nan 0.000 0.432 47 R N -0.003 120.564 120.500 0.111 0.000 2.083 47 R HA -0.206 4.134 4.340 0.001 0.000 0.237 47 R C 2.333 178.691 176.300 0.098 0.000 1.137 47 R CA 1.976 58.162 56.100 0.142 0.000 0.951 47 R CB -0.584 29.788 30.300 0.120 0.000 0.851 47 R HN 0.625 nan 8.270 nan 0.000 0.434 48 E N -1.025 119.214 120.200 0.065 0.000 2.299 48 E HA -0.034 4.317 4.350 0.001 0.000 0.193 48 E C 1.186 177.815 176.600 0.049 0.000 0.998 48 E CA 1.338 57.769 56.400 0.053 0.000 0.851 48 E CB 0.105 29.827 29.700 0.038 0.000 0.795 48 E HN 0.464 nan 8.360 nan 0.000 0.492 49 G N -0.126 108.696 108.800 0.037 0.000 3.062 49 G HA2 0.341 4.301 3.960 0.001 0.000 0.228 49 G HA3 0.341 4.301 3.960 0.001 0.000 0.228 49 G C 0.969 175.898 174.900 0.048 0.000 1.094 49 G CA 0.385 45.511 45.100 0.043 0.000 0.782 49 G HN 0.298 nan 8.290 nan 0.000 0.541 50 A N -0.069 122.717 122.820 -0.056 0.000 2.624 50 A HA 0.743 5.064 4.320 0.001 0.000 0.287 50 A C 1.904 179.169 177.584 -0.532 0.000 1.087 50 A CA 1.057 52.904 52.037 -0.316 0.000 0.964 50 A CB 0.061 18.896 19.000 -0.274 0.000 1.231 50 A HN 0.429 nan 8.150 nan 0.000 0.551 51 A N 0.917 123.619 122.820 -0.197 0.000 1.908 51 A HA -0.211 4.110 4.320 0.001 0.000 0.218 51 A C 2.001 179.465 177.584 -0.200 0.000 1.181 51 A CA 1.824 53.806 52.037 -0.092 0.000 0.627 51 A CB -1.038 18.017 19.000 0.092 0.000 0.818 51 A HN 0.865 nan 8.150 nan 0.000 0.445 52 H N -1.092 117.899 119.070 -0.132 0.000 2.456 52 H HA 0.079 4.636 4.556 0.000 0.000 0.296 52 H C 1.990 177.221 175.328 -0.162 0.000 1.079 52 H CA 1.357 57.338 56.048 -0.112 0.000 1.322 52 H CB -0.765 28.946 29.762 -0.084 0.000 1.388 52 H HN 0.407 nan 8.280 nan 0.000 0.538 53 A N 1.126 123.389 122.820 -0.928 0.000 1.972 53 A HA -0.071 4.250 4.320 0.001 0.000 0.219 53 A C 1.940 179.384 177.584 -0.233 0.000 1.169 53 A CA 1.136 52.799 52.037 -0.623 0.000 0.635 53 A CB -0.882 17.692 19.000 -0.710 0.000 0.810 53 A HN 0.290 nan 8.150 nan 0.000 0.446 54 F N 0.121 120.059 119.950 -0.019 0.000 2.128 54 F HA 0.058 4.585 4.527 0.000 0.000 0.295 54 F C 2.787 178.513 175.800 -0.122 0.000 1.100 54 F CA 0.527 58.520 58.000 -0.012 0.000 1.260 54 F CB -1.114 37.872 39.000 -0.023 0.000 1.009 54 F HN 0.225 nan 8.300 nan 0.000 0.476 55 A N -0.224 122.464 122.820 -0.220 0.000 1.877 55 A HA -0.261 4.059 4.320 0.001 0.000 0.216 55 A C 2.243 179.796 177.584 -0.052 0.000 1.186 55 A CA 1.828 53.519 52.037 -0.575 0.000 0.620 55 A CB -1.097 17.558 19.000 -0.574 0.000 0.822 55 A HN 0.460 nan 8.150 nan 0.000 0.443 56 Q N -1.848 117.960 119.800 0.013 0.000 2.077 56 Q HA -0.268 4.072 4.340 0.001 0.000 0.206 56 Q C 1.971 178.039 176.000 0.114 0.000 0.989 56 Q CA 2.293 58.142 55.803 0.076 0.000 0.853 56 Q CB -0.362 28.435 28.738 0.098 0.000 0.907 56 Q HN 0.778 nan 8.270 nan 0.000 0.418 57 Y N 1.320 121.646 120.300 0.043 0.000 2.097 57 Y HA -0.273 4.278 4.550 0.001 0.000 0.282 57 Y C 1.957 177.894 175.900 0.060 0.000 1.152 57 Y CA 2.133 60.279 58.100 0.077 0.000 1.136 57 Y CB -0.313 38.237 38.460 0.150 0.000 0.975 57 Y HN 0.245 nan 8.280 nan 0.000 0.498 58 N N 0.081 118.885 118.700 0.173 0.000 2.104 58 N HA -0.211 4.529 4.740 0.001 0.000 0.190 58 N C 1.854 177.376 175.510 0.021 0.000 1.024 58 N CA 2.114 55.228 53.050 0.107 0.000 0.853 58 N CB -0.459 38.211 38.487 0.305 0.000 1.008 58 N HN 0.489 nan 8.380 nan 0.000 0.424 59 M N 0.143 119.783 119.600 0.065 0.000 2.254 59 M HA -0.075 4.405 4.480 0.001 0.000 0.265 59 M C 1.495 177.877 176.300 0.136 0.000 1.066 59 M CA 0.940 56.301 55.300 0.101 0.000 1.123 59 M CB -0.103 32.574 32.600 0.129 0.000 1.388 59 M HN 0.014 nan 8.290 nan 0.000 0.425 60 D N 0.094 120.493 120.400 -0.003 0.000 2.178 60 D HA -0.125 4.515 4.640 0.001 0.000 0.202 60 D C 1.690 177.843 176.300 -0.245 0.000 0.974 60 D CA 1.048 54.985 54.000 -0.105 0.000 0.841 60 D CB 0.244 40.973 40.800 -0.119 0.000 0.953 60 D HN 0.317 nan 8.370 nan 0.000 0.478 61 Q N -0.419 119.241 119.800 -0.234 0.000 2.319 61 Q HA 0.058 4.398 4.340 0.001 0.000 0.202 61 Q C 0.300 176.312 176.000 0.020 0.000 0.896 61 Q CA -0.256 55.403 55.803 -0.239 0.000 0.942 61 Q CB 0.250 28.750 28.738 -0.397 0.000 1.083 61 Q HN 0.445 nan 8.270 nan 0.000 0.510 62 F N 1.363 121.286 119.950 -0.045 0.000 3.027 62 F HA -0.237 4.290 4.527 0.001 0.000 0.276 62 F C -0.104 175.699 175.800 0.006 0.000 0.967 62 F CA -0.086 57.919 58.000 0.010 0.000 0.929 62 F CB -1.896 37.153 39.000 0.082 0.000 0.873 62 F HN -0.115 nan 8.300 nan 0.000 0.787 63 T N 3.008 117.633 114.554 0.117 0.000 2.778 63 T HA 0.065 4.415 4.350 0.001 0.000 0.282 63 T C -1.679 173.015 174.700 -0.010 0.000 0.983 63 T CA -0.481 61.655 62.100 0.060 0.000 1.193 63 T CB 0.548 69.433 68.868 0.028 0.000 0.938 63 T HN 0.121 nan 8.240 nan 0.000 0.523 64 P HA 0.399 nan 4.420 nan 0.000 0.279 64 P C -0.759 176.435 177.300 -0.177 0.000 1.239 64 P CA -0.438 62.575 63.100 -0.146 0.000 0.789 64 P CB 1.268 32.826 31.700 -0.236 0.000 0.933 65 V N 2.941 122.706 119.914 -0.250 0.000 2.789 65 V HA 0.465 4.585 4.120 0.001 0.000 0.311 65 V C -0.586 175.356 176.094 -0.253 0.000 1.073 65 V CA -1.049 61.149 62.300 -0.170 0.000 0.921 65 V CB 2.352 34.141 31.823 -0.057 0.000 1.009 65 V HN 0.430 nan 8.190 nan 0.000 0.426 66 K N 6.058 126.357 120.400 -0.168 0.000 2.227 66 K HA 0.574 4.895 4.320 0.001 0.000 0.280 66 K C -0.956 175.555 176.600 -0.148 0.000 1.041 66 K CA -0.122 56.072 56.287 -0.154 0.000 0.905 66 K CB 0.795 33.248 32.500 -0.079 0.000 1.068 66 K HN 0.632 nan 8.250 nan 0.000 0.470 67 I N 3.654 124.125 120.570 -0.164 0.000 2.359 67 I HA 0.181 4.351 4.170 0.001 0.000 0.294 67 I C 0.274 176.419 176.117 0.046 0.000 0.987 67 I CA -0.995 60.233 61.300 -0.121 0.000 1.225 67 I CB 1.650 39.486 38.000 -0.274 0.000 1.366 67 I HN 0.715 nan 8.210 nan 0.000 0.466 68 E N 5.086 125.320 120.200 0.056 0.000 2.417 68 E HA 0.199 4.549 4.350 0.001 0.000 0.261 68 E C 0.994 177.647 176.600 0.087 0.000 1.000 68 E CA 0.857 57.292 56.400 0.058 0.000 0.919 68 E CB 0.361 30.083 29.700 0.037 0.000 0.955 68 E HN 0.895 nan 8.360 nan 0.000 0.455 69 G N 3.567 112.360 108.800 -0.010 0.000 2.194 69 G HA2 -0.267 3.693 3.960 0.001 0.000 0.236 69 G HA3 -0.267 3.693 3.960 0.001 0.000 0.236 69 G C -0.680 173.973 174.900 -0.411 0.000 0.987 69 G CA 0.195 45.174 45.100 -0.202 0.000 0.635 69 G HN 0.514 nan 8.290 nan 0.000 0.520 70 Y N 1.475 121.751 120.300 -0.040 0.000 2.338 70 Y HA 0.577 5.127 4.550 0.000 0.000 0.333 70 Y C 0.021 175.899 175.900 -0.038 0.000 0.968 70 Y CA -1.317 56.759 58.100 -0.040 0.000 1.123 70 Y CB 1.414 39.839 38.460 -0.058 0.000 1.165 70 Y HN -0.011 nan 8.280 nan 0.000 0.452 71 D N 2.449 122.906 120.400 0.096 0.000 2.360 71 D HA 0.111 4.751 4.640 0.001 0.000 0.242 71 D C -0.105 176.246 176.300 0.086 0.000 1.184 71 D CA 0.685 54.727 54.000 0.070 0.000 0.930 71 D CB 0.375 41.203 40.800 0.047 0.000 1.161 71 D HN 0.518 nan 8.370 nan 0.000 0.447 72 D N -0.325 120.134 120.400 0.099 0.000 11.016 72 D HA -0.181 4.459 4.640 0.001 0.000 0.364 72 D C -0.548 175.775 176.300 0.037 0.000 3.104 72 D CA 0.735 54.824 54.000 0.148 0.000 2.596 72 D CB 0.272 41.160 40.800 0.146 0.000 1.138 72 D HN 0.384 nan 8.370 nan 0.000 0.943 73 Q N -1.115 118.654 119.800 -0.052 0.000 2.576 73 Q HA 0.788 5.128 4.340 0.001 0.000 0.249 73 Q C -0.561 175.293 176.000 -0.243 0.000 1.041 73 Q CA -0.970 54.641 55.803 -0.320 0.000 0.928 73 Q CB 2.274 30.540 28.738 -0.786 0.000 1.302 73 Q HN 0.324 nan 8.270 nan 0.000 0.504 74 V N 0.817 120.558 119.914 -0.288 0.000 2.876 74 V HA 0.488 4.608 4.120 0.001 0.000 0.312 74 V C -1.534 174.467 176.094 -0.156 0.000 1.085 74 V CA -0.809 61.386 62.300 -0.175 0.000 0.945 74 V CB 1.766 33.500 31.823 -0.148 0.000 1.017 74 V HN 0.556 nan 8.190 nan 0.000 0.428 75 L N 5.700 126.875 121.223 -0.080 0.000 2.292 75 L HA 0.464 4.804 4.340 0.001 0.000 0.284 75 L C -0.496 176.318 176.870 -0.094 0.000 1.065 75 L CA -0.649 54.146 54.840 -0.075 0.000 0.806 75 L CB 1.405 43.420 42.059 -0.072 0.000 1.175 75 L HN 0.487 nan 8.230 nan 0.000 0.431 76 I N 3.110 123.541 120.570 -0.232 0.000 2.421 76 I HA 0.155 4.325 4.170 0.001 0.000 0.291 76 I C 0.696 176.708 176.117 -0.176 0.000 1.089 76 I CA 0.593 61.617 61.300 -0.461 0.000 1.354 76 I CB 0.665 38.132 38.000 -0.889 0.000 1.413 76 I HN 0.679 nan 8.210 nan 0.000 0.513 77 T N 1.263 115.795 114.554 -0.036 0.000 2.841 77 T HA 0.418 4.769 4.350 0.001 0.000 0.296 77 T C 0.821 175.549 174.700 0.046 0.000 1.166 77 T CA -0.590 61.520 62.100 0.017 0.000 1.007 77 T CB 1.220 70.024 68.868 -0.107 0.000 1.253 77 T HN 0.603 nan 8.240 nan 0.000 0.511 78 E N -0.009 120.104 120.200 -0.145 0.000 2.204 78 E HA -0.210 4.140 4.350 0.001 0.000 0.195 78 E C 1.251 177.647 176.600 -0.341 0.000 0.990 78 E CA 1.206 57.475 56.400 -0.219 0.000 0.821 78 E CB -0.500 29.002 29.700 -0.329 0.000 0.750 78 E HN 0.710 nan 8.360 nan 0.000 0.477 79 H N 0.163 119.048 119.070 -0.309 0.000 2.546 79 H HA 0.095 4.652 4.556 0.001 0.000 0.277 79 H C 1.853 176.812 175.328 -0.616 0.000 1.004 79 H CA 1.185 56.853 56.048 -0.632 0.000 1.231 79 H CB 0.304 29.347 29.762 -1.198 0.000 1.382 79 H HN 0.431 nan 8.280 nan 0.000 0.580 80 G N 0.058 108.759 108.800 -0.165 0.000 3.159 80 G HA2 -0.092 3.868 3.960 0.001 0.000 0.232 80 G HA3 -0.092 3.868 3.960 0.001 0.000 0.232 80 G C 0.112 175.018 174.900 0.009 0.000 1.116 80 G CA -0.220 44.987 45.100 0.177 0.000 0.767 80 G HN 0.116 nan 8.290 nan 0.000 0.547 81 D N 1.047 121.335 120.400 -0.188 0.000 2.363 81 D HA 0.105 4.745 4.640 0.001 0.000 0.263 81 D C 1.151 177.165 176.300 -0.477 0.000 1.258 81 D CA -0.082 53.500 54.000 -0.698 0.000 0.907 81 D CB 0.730 41.295 40.800 -0.390 0.000 1.107 81 D HN 0.068 nan 8.370 nan 0.000 0.495 82 L N 3.199 124.085 121.223 -0.562 0.000 2.628 82 L HA 0.268 4.609 4.340 0.001 0.000 0.229 82 L C 1.384 178.102 176.870 -0.254 0.000 1.137 82 L CA 0.080 54.737 54.840 -0.304 0.000 0.909 82 L CB -0.492 41.424 42.059 -0.237 0.000 1.137 82 L HN 0.656 nan 8.230 nan 0.000 0.470 83 G N 0.783 109.396 108.800 -0.312 0.000 2.888 83 G HA2 -0.361 3.600 3.960 0.001 0.000 0.441 83 G HA3 -0.361 3.600 3.960 0.001 0.000 0.441 83 G C 0.345 175.159 174.900 -0.143 0.000 1.461 83 G CA 0.029 45.017 45.100 -0.188 0.000 0.897 83 G HN 0.501 nan 8.290 nan 0.000 0.547 84 N N -1.232 117.426 118.700 -0.070 0.000 2.713 84 N HA 0.054 4.794 4.740 0.001 0.000 0.251 84 N C 1.843 177.345 175.510 -0.013 0.000 1.117 84 N CA 3.131 56.161 53.050 -0.033 0.000 0.770 84 N CB -1.056 37.408 38.487 -0.038 0.000 1.137 84 N HN 2.739 nan 8.380 nan 0.000 0.566 85 G N -1.514 107.283 108.800 -0.004 0.000 2.148 85 G HA2 -0.345 3.616 3.960 0.001 0.000 0.254 85 G HA3 -0.345 3.616 3.960 0.001 0.000 0.254 85 G C 0.055 174.986 174.900 0.051 0.000 0.981 85 G CA 0.597 45.749 45.100 0.087 0.000 0.670 85 G HN 0.635 nan 8.290 nan 0.000 0.528 86 R N -1.165 119.264 120.500 -0.119 0.000 2.664 86 R HA 0.771 5.111 4.340 0.001 0.000 0.286 86 R C -0.800 175.230 176.300 -0.449 0.000 0.967 86 R CA -0.612 55.379 56.100 -0.181 0.000 0.933 86 R CB 1.085 31.300 30.300 -0.142 0.000 1.146 86 R HN 0.087 nan 8.270 nan 0.000 0.468 87 F N 0.996 120.570 119.950 -0.625 0.000 2.593 87 F HA 0.387 4.914 4.527 0.000 0.000 0.320 87 F C -0.243 175.207 175.800 -0.582 0.000 1.060 87 F CA -1.034 56.585 58.000 -0.635 0.000 0.940 87 F CB 1.630 40.173 39.000 -0.763 0.000 1.268 87 F HN 0.076 nan 8.300 nan 0.000 0.475 88 L N 2.599 123.823 121.223 0.001 0.000 2.289 88 L HA 0.383 4.723 4.340 0.001 0.000 0.285 88 L C -1.090 175.940 176.870 0.267 0.000 1.049 88 L CA -0.190 54.721 54.840 0.118 0.000 0.804 88 L CB 1.180 43.325 42.059 0.143 0.000 1.195 88 L HN 0.607 nan 8.230 nan 0.000 0.428 89 D N 7.314 127.865 120.400 0.252 0.000 2.473 89 D HA 0.323 4.964 4.640 0.001 0.000 0.226 89 D C -1.794 174.527 176.300 0.036 0.000 1.089 89 D CA -2.094 51.994 54.000 0.146 0.000 0.883 89 D CB 1.642 42.484 40.800 0.070 0.000 1.029 89 D HN 0.331 nan 8.370 nan 0.000 0.517 90 P HA -0.081 nan 4.420 nan 0.000 0.225 90 P C 1.333 178.615 177.300 -0.030 0.000 1.156 90 P CA 0.418 63.505 63.100 -0.021 0.000 0.787 90 P CB 0.589 32.236 31.700 -0.088 0.000 0.802 91 R N 0.251 120.720 120.500 -0.051 0.000 2.062 91 R HA 0.024 4.365 4.340 0.001 0.000 0.226 91 R C 1.566 177.865 176.300 -0.003 0.000 1.125 91 R CA 1.100 57.183 56.100 -0.027 0.000 0.966 91 R CB -0.289 29.992 30.300 -0.031 0.000 0.861 91 R HN 0.015 nan 8.270 nan 0.000 0.433 92 N N 0.861 119.545 118.700 -0.026 0.000 2.336 92 N HA 0.002 4.742 4.740 0.001 0.000 0.189 92 N C -0.496 175.012 175.510 -0.004 0.000 1.113 92 N CA 0.303 53.345 53.050 -0.013 0.000 0.858 92 N CB 0.527 38.920 38.487 -0.157 0.000 0.970 92 N HN 0.095 nan 8.380 nan 0.000 0.471 93 K N 0.071 120.471 120.400 0.001 0.000 3.244 93 K HA -0.172 4.149 4.320 0.001 0.000 0.270 93 K C -1.163 175.450 176.600 0.022 0.000 1.016 93 K CA 0.349 56.651 56.287 0.025 0.000 0.754 93 K CB -1.189 31.336 32.500 0.042 0.000 1.326 93 K HN 0.159 nan 8.250 nan 0.000 0.465 94 I N -0.408 120.166 120.570 0.007 0.000 2.894 94 I HA 0.334 4.504 4.170 0.001 0.000 0.302 94 I C -0.296 175.876 176.117 0.090 0.000 1.188 94 I CA -0.290 61.018 61.300 0.013 0.000 1.014 94 I CB 2.185 40.102 38.000 -0.139 0.000 1.242 94 I HN 0.207 nan 8.210 nan 0.000 0.430 95 S N 4.114 119.875 115.700 0.102 0.000 2.621 95 S HA 0.917 5.387 4.470 0.001 0.000 0.302 95 S C -0.824 173.906 174.600 0.217 0.000 1.093 95 S CA -0.471 57.789 58.200 0.101 0.000 1.017 95 S CB 1.601 64.806 63.200 0.008 0.000 1.077 95 S HN 0.481 nan 8.310 nan 0.000 0.517 96 F N -1.384 118.597 119.950 0.051 0.000 2.645 96 F HA 0.712 5.240 4.527 0.000 0.000 0.310 96 F C -0.657 175.219 175.800 0.125 0.000 1.102 96 F CA -1.318 56.722 58.000 0.066 0.000 0.952 96 F CB 1.131 40.156 39.000 0.042 0.000 1.326 96 F HN 0.453 nan 8.300 nan 0.000 0.456 97 K N 1.999 122.539 120.400 0.233 0.000 2.249 97 K HA 0.391 4.711 4.320 0.001 0.000 0.280 97 K C -1.920 174.869 176.600 0.315 0.000 1.033 97 K CA -0.324 56.065 56.287 0.169 0.000 0.946 97 K CB 1.047 33.616 32.500 0.116 0.000 1.005 97 K HN 0.788 nan 8.250 nan 0.000 0.469 98 F N 2.925 122.910 119.950 0.059 0.000 2.536 98 F HA 0.184 4.711 4.527 0.001 0.000 0.322 98 F C -0.482 175.235 175.800 -0.138 0.000 1.144 98 F CA -1.030 56.967 58.000 -0.004 0.000 0.924 98 F CB 1.372 40.319 39.000 -0.088 0.000 1.181 98 F HN 0.404 nan 8.300 nan 0.000 0.438 99 D N 4.411 124.313 120.400 -0.830 0.000 2.347 99 D HA 0.156 4.797 4.640 0.001 0.000 0.235 99 D C 0.717 176.375 176.300 -1.070 0.000 1.149 99 D CA 0.152 53.744 54.000 -0.681 0.000 0.850 99 D CB 0.678 41.234 40.800 -0.407 0.000 1.061 99 D HN 0.706 nan 8.370 nan 0.000 0.487 100 H N 2.337 121.093 119.070 -0.524 0.000 2.457 100 H HA -0.052 4.505 4.556 0.000 0.000 0.294 100 H C 1.443 176.529 175.328 -0.403 0.000 1.064 100 H CA 0.717 56.575 56.048 -0.316 0.000 1.330 100 H CB 0.469 30.274 29.762 0.072 0.000 1.395 100 H HN 0.302 nan 8.280 nan 0.000 0.541 101 L N 0.032 121.031 121.223 -0.374 0.000 2.049 101 L HA -0.007 4.333 4.340 0.001 0.000 0.203 101 L C 2.201 178.860 176.870 -0.351 0.000 1.074 101 L CA 1.591 56.136 54.840 -0.491 0.000 0.749 101 L CB -0.540 41.174 42.059 -0.575 0.000 0.907 101 L HN 0.117 nan 8.230 nan 0.000 0.439 102 R N -0.181 120.124 120.500 -0.325 0.000 2.299 102 R HA -0.061 4.280 4.340 0.001 0.000 0.197 102 R C -0.029 176.128 176.300 -0.239 0.000 0.971 102 R CA -0.001 55.955 56.100 -0.239 0.000 1.030 102 R CB 0.158 30.336 30.300 -0.204 0.000 0.932 102 R HN 0.035 nan 8.270 nan 0.000 0.477 103 K N 1.419 121.597 120.400 -0.370 0.000 3.278 103 K HA -0.196 4.125 4.320 0.001 0.000 0.270 103 K C -1.323 175.174 176.600 -0.173 0.000 0.955 103 K CA 0.927 57.041 56.287 -0.289 0.000 0.723 103 K CB -1.041 31.456 32.500 -0.005 0.000 1.382 103 K HN 0.385 nan 8.250 nan 0.000 0.461 104 E N -0.525 119.463 120.200 -0.353 0.000 2.272 104 E HA 0.625 4.975 4.350 0.001 0.000 0.269 104 E C -0.670 175.916 176.600 -0.022 0.000 0.877 104 E CA -0.694 55.637 56.400 -0.114 0.000 0.755 104 E CB 1.756 31.393 29.700 -0.106 0.000 1.192 104 E HN 0.318 nan 8.360 nan 0.000 0.422 105 A N 1.943 124.848 122.820 0.141 0.000 2.302 105 A HA 0.732 5.052 4.320 0.001 0.000 0.285 105 A C -0.305 177.360 177.584 0.135 0.000 1.105 105 A CA -0.231 51.956 52.037 0.250 0.000 0.816 105 A CB 0.824 19.862 19.000 0.064 0.000 1.067 105 A HN 0.576 nan 8.150 nan 0.000 0.489 106 S N -0.090 115.727 115.700 0.195 0.000 2.565 106 S HA 0.511 4.981 4.470 0.001 0.000 0.269 106 S C -0.775 173.920 174.600 0.158 0.000 1.153 106 S CA 0.162 58.437 58.200 0.125 0.000 0.835 106 S CB 1.358 64.601 63.200 0.072 0.000 1.122 106 S HN 1.650 nan 8.310 nan 0.000 0.462 107 D N 0.257 120.728 120.400 0.118 0.000 2.718 107 D HA -0.069 4.571 4.640 0.001 0.000 0.242 107 D C -2.650 173.737 176.300 0.144 0.000 1.123 107 D CA 0.303 54.370 54.000 0.113 0.000 0.690 107 D CB -1.026 39.830 40.800 0.092 0.000 1.059 107 D HN 0.474 nan 8.370 nan 0.000 0.429 108 P HA 0.172 nan 4.420 nan 0.000 0.268 108 P C -0.566 176.817 177.300 0.137 0.000 1.204 108 P CA 0.477 63.673 63.100 0.160 0.000 0.768 108 P CB 0.621 32.433 31.700 0.187 0.000 0.842 109 Q N 3.601 123.471 119.800 0.116 0.000 2.331 109 Q HA 0.369 4.709 4.340 0.001 0.000 0.272 109 Q C -2.583 173.465 176.000 0.081 0.000 1.062 109 Q CA -2.407 53.452 55.803 0.094 0.000 0.806 109 Q CB 1.951 30.732 28.738 0.072 0.000 1.312 109 Q HN 0.263 nan 8.270 nan 0.000 0.431 110 P HA -0.117 nan 4.420 nan 0.000 0.261 110 P C -0.885 176.447 177.300 0.053 0.000 1.173 110 P CA 0.626 63.768 63.100 0.071 0.000 0.760 110 P CB 0.539 32.279 31.700 0.067 0.000 0.783 111 E N 2.082 122.310 120.200 0.047 0.000 2.234 111 E HA 0.119 4.470 4.350 0.001 0.000 0.266 111 E C -0.824 175.798 176.600 0.037 0.000 0.877 111 E CA -0.625 55.798 56.400 0.038 0.000 0.758 111 E CB 1.650 31.372 29.700 0.037 0.000 1.170 111 E HN 0.383 nan 8.360 nan 0.000 0.415 112 D N 2.212 122.631 120.400 0.032 0.000 2.363 112 D HA 0.020 4.660 4.640 0.001 0.000 0.263 112 D C 0.176 176.497 176.300 0.034 0.000 1.258 112 D CA 0.595 54.614 54.000 0.031 0.000 0.907 112 D CB 0.824 41.640 40.800 0.026 0.000 1.107 112 D HN 0.246 nan 8.370 nan 0.000 0.495 113 T N 2.988 117.565 114.554 0.038 0.000 3.054 113 T HA -0.007 4.343 4.350 0.001 0.000 0.255 113 T C 0.245 174.972 174.700 0.045 0.000 1.035 113 T CA -0.314 61.813 62.100 0.045 0.000 0.941 113 T CB 0.349 69.245 68.868 0.047 0.000 1.026 113 T HN 0.330 nan 8.240 nan 0.000 0.533 114 E N 2.199 122.422 120.200 0.039 0.000 2.565 114 E HA 0.200 4.550 4.350 0.001 0.000 0.268 114 E C -0.050 176.574 176.600 0.040 0.000 1.000 114 E CA 0.555 56.978 56.400 0.038 0.000 0.964 114 E CB 0.611 30.330 29.700 0.032 0.000 0.955 114 E HN 0.286 nan 8.360 nan 0.000 0.459 115 S N -0.276 115.449 115.700 0.043 0.000 2.633 115 S HA 0.437 4.907 4.470 0.001 0.000 0.271 115 S C -0.353 174.275 174.600 0.046 0.000 1.112 115 S CA -0.001 58.224 58.200 0.043 0.000 0.828 115 S CB 0.566 63.798 63.200 0.052 0.000 1.086 115 S HN 0.389 nan 8.310 nan 0.000 0.461 116 A N 1.424 124.265 122.820 0.035 0.000 2.238 116 A HA 0.280 4.601 4.320 0.001 0.000 0.208 116 A C 1.281 178.890 177.584 0.042 0.000 1.177 116 A CA 0.524 52.581 52.037 0.034 0.000 0.804 116 A CB -0.334 18.671 19.000 0.008 0.000 0.823 116 A HN 0.608 nan 8.150 nan 0.000 0.482 117 L N -1.165 120.090 121.223 0.054 0.000 2.513 117 L HA 0.150 4.491 4.340 0.001 0.000 0.222 117 L C 1.999 178.965 176.870 0.160 0.000 1.096 117 L CA 0.881 55.770 54.840 0.081 0.000 0.857 117 L CB -0.533 41.566 42.059 0.066 0.000 1.026 117 L HN 0.194 nan 8.230 nan 0.000 0.469 118 K N 0.325 120.798 120.400 0.121 0.000 2.049 118 K HA -0.262 4.058 4.320 0.001 0.000 0.219 118 K C 1.815 178.490 176.600 0.124 0.000 1.056 118 K CA 1.952 58.303 56.287 0.108 0.000 0.946 118 K CB -0.115 32.432 32.500 0.079 0.000 0.723 118 K HN 0.482 nan 8.250 nan 0.000 0.453 119 Q N -1.910 117.984 119.800 0.156 0.000 2.230 119 Q HA -0.152 4.188 4.340 0.001 0.000 0.202 119 Q C 2.107 178.142 176.000 0.059 0.000 0.963 119 Q CA 1.211 57.071 55.803 0.094 0.000 0.866 119 Q CB -0.109 28.676 28.738 0.080 0.000 0.931 119 Q HN 0.389 nan 8.270 nan 0.000 0.452 120 W N 0.862 122.149 121.300 -0.023 0.000 2.407 120 W HA -0.003 4.657 4.660 -0.000 0.000 0.305 120 W C 2.362 178.865 176.519 -0.027 0.000 1.196 120 W CA 0.432 57.752 57.345 -0.040 0.000 1.311 120 W CB -0.290 29.155 29.460 -0.025 0.000 1.135 120 W HN 0.043 nan 8.180 nan 0.000 0.514 121 R N 0.679 121.318 120.500 0.231 0.000 2.103 121 R HA -0.195 4.145 4.340 0.001 0.000 0.242 121 R C 1.379 177.715 176.300 0.060 0.000 1.142 121 R CA 2.207 58.390 56.100 0.138 0.000 0.960 121 R CB -0.627 29.743 30.300 0.116 0.000 0.858 121 R HN 0.116 nan 8.270 nan 0.000 0.439 122 D N -0.218 120.203 120.400 0.036 0.000 2.123 122 D HA -0.066 4.574 4.640 0.001 0.000 0.200 122 D C 1.711 177.982 176.300 -0.047 0.000 0.976 122 D CA 1.416 55.413 54.000 -0.005 0.000 0.831 122 D CB -0.231 40.565 40.800 -0.006 0.000 0.974 122 D HN 0.330 nan 8.370 nan 0.000 0.469 123 A N 0.250 123.010 122.820 -0.100 0.000 1.898 123 A HA -0.161 4.159 4.320 0.001 0.000 0.216 123 A C 2.509 180.007 177.584 -0.142 0.000 1.181 123 A CA 1.180 53.115 52.037 -0.169 0.000 0.620 123 A CB -0.905 17.902 19.000 -0.323 0.000 0.819 123 A HN 0.334 nan 8.150 nan 0.000 0.442 124 C N -0.791 118.446 119.300 -0.104 0.000 2.429 124 C HA -0.079 4.381 4.460 0.001 0.000 0.277 124 C C 2.490 177.469 174.990 -0.018 0.000 1.262 124 C CA 1.268 60.250 59.018 -0.060 0.000 1.733 124 C CB -1.120 26.642 27.740 0.036 0.000 2.010 124 C HN 0.752 nan 8.230 nan 0.000 0.483 125 D N 1.203 121.601 120.400 -0.003 0.000 2.097 125 D HA -0.123 4.518 4.640 0.001 0.000 0.195 125 D C 2.302 178.605 176.300 0.005 0.000 0.989 125 D CA 2.074 56.077 54.000 0.006 0.000 0.827 125 D CB -0.093 40.705 40.800 -0.004 0.000 0.966 125 D HN 0.556 nan 8.370 nan 0.000 0.456 126 S N -0.185 115.507 115.700 -0.015 0.000 2.368 126 S HA -0.063 4.407 4.470 0.001 0.000 0.224 126 S C 2.244 176.842 174.600 -0.003 0.000 1.029 126 S CA 1.244 59.438 58.200 -0.011 0.000 0.988 126 S CB -0.615 62.568 63.200 -0.028 0.000 0.838 126 S HN 0.298 nan 8.310 nan 0.000 0.462 127 A N 1.759 124.565 122.820 -0.024 0.000 1.902 127 A HA 0.111 4.431 4.320 0.001 0.000 0.217 127 A C 2.251 179.860 177.584 0.042 0.000 1.181 127 A CA 1.541 53.569 52.037 -0.014 0.000 0.623 127 A CB -0.918 18.042 19.000 -0.068 0.000 0.818 127 A HN 0.518 nan 8.150 nan 0.000 0.443 128 L N -0.213 121.035 121.223 0.043 0.000 2.093 128 L HA -0.073 4.267 4.340 0.001 0.000 0.208 128 L C 2.439 179.407 176.870 0.163 0.000 1.085 128 L CA 2.114 57.019 54.840 0.109 0.000 0.755 128 L CB -0.586 41.526 42.059 0.088 0.000 0.904 128 L HN 0.457 nan 8.230 nan 0.000 0.435 129 R N -0.644 119.915 120.500 0.098 0.000 2.091 129 R HA -0.180 4.160 4.340 0.001 0.000 0.238 129 R C 2.115 178.467 176.300 0.086 0.000 1.136 129 R CA 1.479 57.629 56.100 0.084 0.000 0.959 129 R CB -0.344 29.988 30.300 0.053 0.000 0.856 129 R HN 0.495 nan 8.270 nan 0.000 0.437 130 A N 0.043 122.914 122.820 0.086 0.000 1.898 130 A HA -0.220 4.100 4.320 0.001 0.000 0.216 130 A C 2.001 179.668 177.584 0.140 0.000 1.181 130 A CA 1.321 53.407 52.037 0.083 0.000 0.620 130 A CB -0.898 18.139 19.000 0.062 0.000 0.819 130 A HN 0.625 nan 8.150 nan 0.000 0.442 131 Y N 0.720 121.062 120.300 0.070 0.000 2.165 131 Y HA -0.213 4.337 4.550 0.001 0.000 0.286 131 Y C 2.213 178.246 175.900 0.220 0.000 1.155 131 Y CA 2.125 60.298 58.100 0.121 0.000 1.164 131 Y CB -0.338 38.113 38.460 -0.014 0.000 0.978 131 Y HN 0.062 nan 8.280 nan 0.000 0.513 132 V N 0.757 120.741 119.914 0.117 0.000 2.453 132 V HA -0.228 3.893 4.120 0.001 0.000 0.247 132 V C 2.355 178.470 176.094 0.035 0.000 1.048 132 V CA 1.870 64.222 62.300 0.085 0.000 1.049 132 V CB -0.517 31.359 31.823 0.089 0.000 0.672 132 V HN 0.271 nan 8.190 nan 0.000 0.457 133 K N 0.113 120.515 120.400 0.003 0.000 2.097 133 K HA -0.165 4.155 4.320 0.001 0.000 0.206 133 K C 1.778 178.334 176.600 -0.072 0.000 1.049 133 K CA 1.459 57.722 56.287 -0.041 0.000 0.933 133 K CB -0.469 32.013 32.500 -0.031 0.000 0.717 133 K HN 0.458 nan 8.250 nan 0.000 0.442 134 D N -0.476 119.879 120.400 -0.075 0.000 2.162 134 D HA -0.058 4.583 4.640 0.001 0.000 0.203 134 D C 1.676 177.761 176.300 -0.358 0.000 0.967 134 D CA 1.098 54.988 54.000 -0.183 0.000 0.840 134 D CB -0.063 40.639 40.800 -0.163 0.000 0.972 134 D HN 0.335 nan 8.370 nan 0.000 0.482 135 H N -2.070 116.754 119.070 -0.410 0.000 2.595 135 H HA 0.200 4.756 4.556 0.000 0.000 0.265 135 H C -0.354 174.511 175.328 -0.771 0.000 0.953 135 H CA 0.289 55.957 56.048 -0.633 0.000 1.197 135 H CB 0.312 29.469 29.762 -1.008 0.000 1.438 135 H HN 0.072 nan 8.280 nan 0.000 0.531 136 Y N -0.654 119.509 120.300 -0.229 0.000 2.425 136 Y HA 0.268 4.819 4.550 0.000 0.000 0.344 136 Y C -1.660 174.119 175.900 -0.202 0.000 0.969 136 Y CA -2.706 55.263 58.100 -0.219 0.000 1.052 136 Y CB 1.807 40.137 38.460 -0.216 0.000 1.215 136 Y HN -0.079 nan 8.280 nan 0.000 0.451 137 P HA -0.056 nan 4.420 nan 0.000 0.216 137 P C -0.367 176.856 177.300 -0.128 0.000 1.153 137 P CA 1.499 64.547 63.100 -0.085 0.000 0.844 137 P CB 0.339 32.000 31.700 -0.065 0.000 0.787 138 N N -1.174 117.436 118.700 -0.151 0.000 2.497 138 N HA 0.275 5.015 4.740 0.001 0.000 0.284 138 N C 0.244 175.466 175.510 -0.480 0.000 1.459 138 N CA -0.276 52.588 53.050 -0.311 0.000 0.899 138 N CB 0.694 39.008 38.487 -0.288 0.000 1.316 138 N HN -0.001 nan 8.380 nan 0.000 0.500 139 G N 0.060 108.624 108.800 -0.394 0.000 2.539 139 G HA2 0.517 4.477 3.960 0.001 0.000 0.258 139 G HA3 0.517 4.477 3.960 0.001 0.000 0.258 139 G C -0.826 173.673 174.900 -0.668 0.000 1.202 139 G CA 0.107 44.972 45.100 -0.392 0.000 0.851 139 G HN 0.108 nan 8.290 nan 0.000 0.556 140 F N -0.624 119.303 119.950 -0.038 0.000 2.601 140 F HA 0.549 5.076 4.527 0.000 0.000 0.309 140 F C 0.371 176.176 175.800 0.009 0.000 1.089 140 F CA -0.942 57.055 58.000 -0.004 0.000 0.940 140 F CB 2.055 41.063 39.000 0.013 0.000 1.273 140 F HN 0.771 nan 8.300 nan 0.000 0.450 141 C N -0.478 118.947 119.300 0.208 0.000 2.994 141 C HA 0.968 5.429 4.460 0.001 0.000 0.305 141 C C -0.928 174.091 174.990 0.048 0.000 1.251 141 C CA -0.593 58.500 59.018 0.125 0.000 1.478 141 C CB 1.416 29.229 27.740 0.121 0.000 1.922 141 C HN 0.869 nan 8.230 nan 0.000 0.472 142 T N 2.006 116.545 114.554 -0.025 0.000 2.928 142 T HA 0.617 4.967 4.350 0.001 0.000 0.296 142 T C -0.865 173.677 174.700 -0.262 0.000 1.000 142 T CA -0.325 61.661 62.100 -0.189 0.000 0.989 142 T CB 1.595 70.303 68.868 -0.267 0.000 1.005 142 T HN 0.802 nan 8.240 nan 0.000 0.442 143 V N 4.109 123.846 119.914 -0.296 0.000 2.448 143 V HA 0.520 4.640 4.120 0.001 0.000 0.295 143 V C -1.209 174.728 176.094 -0.262 0.000 1.025 143 V CA -0.916 61.286 62.300 -0.164 0.000 0.859 143 V CB 0.910 32.728 31.823 -0.007 0.000 0.988 143 V HN 0.817 nan 8.190 nan 0.000 0.431 144 Y N 1.750 122.075 120.300 0.042 0.000 2.420 144 Y HA 0.751 5.301 4.550 0.000 0.000 0.334 144 Y C 0.780 176.713 175.900 0.055 0.000 1.094 144 Y CA -0.709 57.414 58.100 0.039 0.000 1.126 144 Y CB 2.170 40.636 38.460 0.010 0.000 1.217 144 Y HN 0.685 nan 8.280 nan 0.000 0.462 145 G N 3.084 112.010 108.800 0.212 0.000 2.728 145 G HA2 0.605 4.565 3.960 0.001 0.000 0.296 145 G HA3 0.605 4.565 3.960 0.001 0.000 0.296 145 G C -1.391 173.585 174.900 0.125 0.000 1.401 145 G CA -0.822 44.371 45.100 0.155 0.000 1.007 145 G HN 0.589 nan 8.290 nan 0.000 0.527 146 K N 0.003 120.462 120.400 0.099 0.000 2.533 146 K HA 0.692 5.012 4.320 0.001 0.000 0.272 146 K C -0.992 175.633 176.600 0.041 0.000 0.985 146 K CA -0.947 55.380 56.287 0.067 0.000 0.876 146 K CB 1.772 34.311 32.500 0.065 0.000 1.452 146 K HN 0.192 nan 8.250 nan 0.000 0.439 147 S N 1.211 116.927 115.700 0.027 0.000 2.420 147 S HA 0.386 4.856 4.470 0.001 0.000 0.313 147 S C -0.657 173.950 174.600 0.011 0.000 1.079 147 S CA -0.700 57.507 58.200 0.013 0.000 1.104 147 S CB 0.075 63.279 63.200 0.005 0.000 0.969 147 S HN 0.453 nan 8.310 nan 0.000 0.471 148 I N 3.165 123.741 120.570 0.010 0.000 2.406 148 I HA 0.329 4.500 4.170 0.001 0.000 0.290 148 I C -0.563 175.555 176.117 0.001 0.000 0.999 148 I CA -0.159 61.145 61.300 0.007 0.000 1.124 148 I CB 0.996 39.003 38.000 0.012 0.000 1.289 148 I HN 0.576 nan 8.210 nan 0.000 0.441 149 D N 5.388 125.787 120.400 -0.001 0.000 2.837 149 D HA -0.201 4.439 4.640 0.001 0.000 0.230 149 D C 1.202 177.499 176.300 -0.005 0.000 1.152 149 D CA 1.432 55.430 54.000 -0.004 0.000 0.736 149 D CB -1.420 39.377 40.800 -0.005 0.000 1.084 149 D HN 1.130 nan 8.370 nan 0.000 0.429 150 G N -1.236 107.561 108.800 -0.005 0.000 2.328 150 G HA2 -0.378 3.582 3.960 0.001 0.000 0.256 150 G HA3 -0.378 3.582 3.960 0.001 0.000 0.256 150 G C 0.227 175.121 174.900 -0.010 0.000 1.014 150 G CA 0.506 45.601 45.100 -0.007 0.000 0.620 150 G HN 0.437 nan 8.290 nan 0.000 0.530 151 Q N 1.201 120.997 119.800 -0.008 0.000 2.313 151 Q HA 0.280 4.620 4.340 0.001 0.000 0.266 151 Q C 0.244 176.239 176.000 -0.009 0.000 0.989 151 Q CA 0.128 55.925 55.803 -0.010 0.000 0.890 151 Q CB 0.788 29.523 28.738 -0.004 0.000 1.200 151 Q HN 0.488 nan 8.270 nan 0.000 0.396 152 Q N 2.022 121.808 119.800 -0.024 0.000 2.293 152 Q HA 0.228 4.569 4.340 0.001 0.000 0.263 152 Q C -0.496 175.508 176.000 0.007 0.000 1.002 152 Q CA 0.310 56.096 55.803 -0.027 0.000 0.910 152 Q CB 0.633 29.319 28.738 -0.088 0.000 1.185 152 Q HN 0.413 nan 8.270 nan 0.000 0.401 153 T N 3.191 117.769 114.554 0.040 0.000 2.848 153 T HA 0.507 4.858 4.350 0.001 0.000 0.285 153 T C 0.006 174.786 174.700 0.133 0.000 0.995 153 T CA -0.606 61.544 62.100 0.082 0.000 0.970 153 T CB 1.201 70.100 68.868 0.051 0.000 0.976 153 T HN 0.295 nan 8.240 nan 0.000 0.441 154 I N 3.569 124.273 120.570 0.225 0.000 2.336 154 I HA 0.434 4.604 4.170 0.001 0.000 0.292 154 I C -0.189 176.093 176.117 0.276 0.000 0.991 154 I CA -0.838 60.631 61.300 0.282 0.000 1.227 154 I CB 1.174 39.416 38.000 0.405 0.000 1.366 154 I HN 0.627 nan 8.210 nan 0.000 0.466 155 I N 5.662 126.353 120.570 0.201 0.000 2.382 155 I HA 0.422 4.593 4.170 0.001 0.000 0.285 155 I C 0.224 176.471 176.117 0.216 0.000 1.007 155 I CA -0.436 60.938 61.300 0.124 0.000 1.142 155 I CB 1.669 39.574 38.000 -0.159 0.000 1.289 155 I HN 0.609 nan 8.210 nan 0.000 0.453 156 A N 6.100 129.091 122.820 0.287 0.000 2.260 156 A HA 0.654 4.975 4.320 0.001 0.000 0.314 156 A C -0.672 177.093 177.584 0.303 0.000 1.257 156 A CA -0.324 51.888 52.037 0.292 0.000 0.871 156 A CB 0.502 19.723 19.000 0.369 0.000 1.166 156 A HN 0.766 nan 8.150 nan 0.000 0.522 157 C N 3.023 122.447 119.300 0.206 0.000 2.379 157 C HA 0.703 5.163 4.460 0.001 0.000 0.323 157 C C -0.050 175.073 174.990 0.221 0.000 1.262 157 C CA -0.440 58.681 59.018 0.171 0.000 1.581 157 C CB -0.126 27.492 27.740 -0.202 0.000 2.221 157 C HN 0.729 nan 8.230 nan 0.000 0.497 158 I N 2.925 123.731 120.570 0.394 0.000 2.498 158 I HA 0.470 4.641 4.170 0.001 0.000 0.290 158 I C -0.337 176.049 176.117 0.448 0.000 1.032 158 I CA -0.172 61.333 61.300 0.341 0.000 1.073 158 I CB 1.626 39.827 38.000 0.336 0.000 1.251 158 I HN 0.582 nan 8.210 nan 0.000 0.426 159 E N 4.386 124.788 120.200 0.337 0.000 2.266 159 E HA 0.614 4.964 4.350 0.001 0.000 0.268 159 E C -1.812 174.932 176.600 0.241 0.000 0.879 159 E CA -0.328 56.308 56.400 0.394 0.000 0.762 159 E CB 2.545 32.512 29.700 0.446 0.000 1.199 159 E HN 0.524 nan 8.360 nan 0.000 0.422 160 S N 3.147 119.026 115.700 0.299 0.000 2.543 160 S HA 0.474 4.944 4.470 0.001 0.000 0.271 160 S C -1.383 173.381 174.600 0.273 0.000 1.148 160 S CA -0.680 57.625 58.200 0.175 0.000 0.914 160 S CB 0.634 63.906 63.200 0.121 0.000 1.096 160 S HN 0.621 nan 8.310 nan 0.000 0.471 161 H N 1.927 121.046 119.070 0.081 0.000 2.985 161 H HA 0.701 5.258 4.556 0.001 0.000 0.360 161 H C -1.562 173.702 175.328 -0.107 0.000 1.221 161 H CA -0.862 55.181 56.048 -0.008 0.000 1.121 161 H CB 1.756 31.377 29.762 -0.234 0.000 1.854 161 H HN 0.478 nan 8.280 nan 0.000 0.551 162 Q N 1.557 121.426 119.800 0.115 0.000 2.295 162 Q HA 0.358 4.698 4.340 0.001 0.000 0.259 162 Q C -2.200 173.953 176.000 0.256 0.000 0.966 162 Q CA -0.439 55.434 55.803 0.117 0.000 0.763 162 Q CB 0.981 29.917 28.738 0.330 0.000 1.283 162 Q HN 0.404 nan 8.270 nan 0.000 0.445 163 F N 2.524 122.569 119.950 0.159 0.000 2.404 163 F HA 0.468 4.995 4.527 0.001 0.000 0.354 163 F C 0.177 175.814 175.800 -0.272 0.000 1.122 163 F CA -0.617 57.381 58.000 -0.002 0.000 1.080 163 F CB 1.689 40.745 39.000 0.093 0.000 1.131 163 F HN 0.493 nan 8.300 nan 0.000 0.471 164 Q N 5.046 124.611 119.800 -0.392 0.000 3.230 164 Q HA 0.183 4.523 4.340 0.001 0.000 0.303 164 Q C -2.024 173.655 176.000 -0.536 0.000 0.884 164 Q CA -1.511 53.926 55.803 -0.610 0.000 0.859 164 Q CB 1.828 29.884 28.738 -1.137 0.000 1.432 164 Q HN 0.298 nan 8.270 nan 0.000 0.403 165 P HA -0.178 nan 4.420 nan 0.000 0.218 165 P C 0.829 177.838 177.300 -0.486 0.000 1.148 165 P CA 1.145 64.109 63.100 -0.227 0.000 0.822 165 P CB 0.507 32.156 31.700 -0.086 0.000 0.784 166 K N -0.038 120.094 120.400 -0.447 0.000 2.211 166 K HA -0.074 4.246 4.320 0.001 0.000 0.203 166 K C 1.213 177.388 176.600 -0.709 0.000 1.050 166 K CA 1.114 57.080 56.287 -0.535 0.000 0.945 166 K CB -0.657 31.665 32.500 -0.297 0.000 0.732 166 K HN 0.228 nan 8.250 nan 0.000 0.451 167 N N -0.484 117.871 118.700 -0.574 0.000 2.251 167 N HA 0.175 4.916 4.740 0.001 0.000 0.217 167 N C -0.972 174.387 175.510 -0.252 0.000 1.124 167 N CA -0.161 52.701 53.050 -0.314 0.000 0.843 167 N CB 0.130 38.606 38.487 -0.018 0.000 1.024 167 N HN -0.015 nan 8.380 nan 0.000 0.501 168 F N 0.032 119.684 119.950 -0.497 0.000 3.039 168 F HA -0.235 4.292 4.527 0.000 0.000 0.287 168 F C -0.366 174.872 175.800 -0.936 0.000 0.956 168 F CA 0.262 57.591 58.000 -1.118 0.000 0.971 168 F CB -1.776 36.546 39.000 -1.130 0.000 0.943 168 F HN 0.270 nan 8.300 nan 0.000 0.766 169 W N -0.595 120.511 121.300 -0.324 0.000 3.248 169 W HA 0.714 5.374 4.660 0.000 0.000 0.311 169 W C -1.416 175.247 176.519 0.239 0.000 1.258 169 W CA -0.886 56.478 57.345 0.032 0.000 1.191 169 W CB 1.255 30.808 29.460 0.156 0.000 1.389 169 W HN -0.112 nan 8.180 nan 0.000 0.561 170 N N 0.262 119.366 118.700 0.673 0.000 2.329 170 N HA 0.655 5.395 4.740 0.001 0.000 0.282 170 N C -1.074 174.874 175.510 0.729 0.000 1.198 170 N CA -0.476 52.956 53.050 0.637 0.000 0.790 170 N CB 2.442 41.201 38.487 0.454 0.000 1.579 170 N HN 0.797 nan 8.380 nan 0.000 0.475 171 G N -0.044 109.190 108.800 0.722 0.000 2.696 171 G HA2 0.674 4.635 3.960 0.001 0.000 0.295 171 G HA3 0.674 4.635 3.960 0.001 0.000 0.295 171 G C -1.427 173.796 174.900 0.539 0.000 1.398 171 G CA -0.524 44.921 45.100 0.575 0.000 0.920 171 G HN 0.543 nan 8.290 nan 0.000 0.492 172 R N 0.310 121.083 120.500 0.456 0.000 2.566 172 R HA 0.442 4.783 4.340 0.001 0.000 0.271 172 R C -1.882 174.670 176.300 0.420 0.000 1.071 172 R CA -0.931 55.430 56.100 0.436 0.000 0.915 172 R CB 2.086 32.623 30.300 0.396 0.000 1.228 172 R HN 0.601 nan 8.270 nan 0.000 0.449 173 W N 5.775 127.225 121.300 0.250 0.000 2.606 173 W HA 0.579 5.239 4.660 0.000 0.000 0.332 173 W C -1.431 175.204 176.519 0.193 0.000 1.052 173 W CA -0.789 56.703 57.345 0.245 0.000 1.223 173 W CB 1.518 31.170 29.460 0.319 0.000 1.383 173 W HN 0.617 nan 8.180 nan 0.000 0.524 174 R N 3.275 123.585 120.500 -0.317 0.000 2.621 174 R HA 0.438 4.779 4.340 0.001 0.000 0.284 174 R C -0.849 175.192 176.300 -0.431 0.000 0.998 174 R CA -0.552 55.431 56.100 -0.196 0.000 0.895 174 R CB 2.370 32.453 30.300 -0.363 0.000 1.195 174 R HN 0.471 nan 8.270 nan 0.000 0.450 175 S N 0.716 116.479 115.700 0.105 0.000 2.541 175 S HA 0.466 4.936 4.470 0.001 0.000 0.280 175 S C -0.970 173.868 174.600 0.396 0.000 1.112 175 S CA -0.954 57.362 58.200 0.194 0.000 0.925 175 S CB 2.420 65.987 63.200 0.612 0.000 1.067 175 S HN 0.659 nan 8.310 nan 0.000 0.479 176 E N 1.778 122.077 120.200 0.166 0.000 2.244 176 E HA 0.416 4.766 4.350 0.001 0.000 0.260 176 E C -2.034 174.533 176.600 -0.055 0.000 0.884 176 E CA -0.553 55.987 56.400 0.232 0.000 0.777 176 E CB 1.079 30.962 29.700 0.306 0.000 1.197 176 E HN 0.736 nan 8.360 nan 0.000 0.416 177 W N 3.767 125.088 121.300 0.036 0.000 2.587 177 W HA 0.432 5.092 4.660 0.001 0.000 0.324 177 W C -0.349 176.020 176.519 -0.250 0.000 1.040 177 W CA -0.684 56.565 57.345 -0.160 0.000 1.222 177 W CB 1.702 31.105 29.460 -0.095 0.000 1.381 177 W HN 0.237 nan 8.180 nan 0.000 0.483 178 K N 3.631 123.877 120.400 -0.257 0.000 2.394 178 K HA 0.466 4.786 4.320 0.001 0.000 0.260 178 K C -1.386 174.953 176.600 -0.435 0.000 0.967 178 K CA -0.798 55.359 56.287 -0.217 0.000 0.855 178 K CB 1.352 33.770 32.500 -0.136 0.000 1.101 178 K HN 0.223 nan 8.250 nan 0.000 0.433 179 F N 1.273 121.181 119.950 -0.071 0.000 2.361 179 F HA 0.226 4.754 4.527 0.001 0.000 0.364 179 F C 0.455 176.236 175.800 -0.031 0.000 1.117 179 F CA -0.733 57.168 58.000 -0.164 0.000 1.071 179 F CB 1.739 40.432 39.000 -0.511 0.000 1.188 179 F HN 0.256 nan 8.300 nan 0.000 0.464 180 T N 5.362 119.973 114.554 0.095 0.000 2.781 180 T HA 0.414 4.764 4.350 0.001 0.000 0.305 180 T C 0.033 174.785 174.700 0.086 0.000 1.001 180 T CA -0.346 61.795 62.100 0.069 0.000 0.950 180 T CB 0.015 68.895 68.868 0.021 0.000 0.955 180 T HN 0.179 nan 8.240 nan 0.000 0.471 181 I N 4.489 125.102 120.570 0.072 0.000 2.452 181 I HA 0.217 4.388 4.170 0.001 0.000 0.287 181 I C 0.951 177.063 176.117 -0.009 0.000 1.079 181 I CA 0.339 61.660 61.300 0.035 0.000 1.387 181 I CB 0.662 38.606 38.000 -0.093 0.000 1.404 181 I HN 0.650 nan 8.210 nan 0.000 0.522 182 T N 4.102 118.665 114.554 0.015 0.000 3.298 182 T HA 0.409 4.760 4.350 0.001 0.000 0.318 182 T C -2.535 172.173 174.700 0.014 0.000 1.165 182 T CA -1.875 60.227 62.100 0.003 0.000 1.557 182 T CB 0.420 69.297 68.868 0.014 0.000 0.898 182 T HN 0.097 nan 8.240 nan 0.000 0.585 183 P HA 0.098 nan 4.420 nan 0.000 0.263 183 P C -1.767 175.548 177.300 0.025 0.000 1.168 183 P CA -0.608 62.502 63.100 0.017 0.000 0.759 183 P CB 0.193 31.893 31.700 -0.001 0.000 0.782 184 P HA 0.123 nan 4.420 nan 0.000 0.258 184 P C -0.645 176.700 177.300 0.074 0.000 1.416 184 P CA 0.425 63.557 63.100 0.053 0.000 0.927 184 P CB 0.282 32.010 31.700 0.047 0.000 1.444 185 T N 0.291 114.890 114.554 0.075 0.000 2.886 185 T HA 0.661 5.011 4.350 0.001 0.000 0.292 185 T C -0.702 174.069 174.700 0.118 0.000 1.012 185 T CA -0.461 61.698 62.100 0.099 0.000 0.982 185 T CB 2.102 71.015 68.868 0.076 0.000 1.018 185 T HN -0.042 nan 8.240 nan 0.000 0.451 186 A N 3.095 126.023 122.820 0.181 0.000 2.305 186 A HA 0.667 4.987 4.320 0.001 0.000 0.322 186 A C -0.136 177.536 177.584 0.147 0.000 1.187 186 A CA -0.795 51.366 52.037 0.206 0.000 0.825 186 A CB 0.640 19.873 19.000 0.389 0.000 1.164 186 A HN 0.620 nan 8.150 nan 0.000 0.498 187 Q N 1.170 121.023 119.800 0.088 0.000 2.286 187 Q HA 0.393 4.733 4.340 0.001 0.000 0.257 187 Q C -0.715 175.267 176.000 -0.031 0.000 0.941 187 Q CA -0.106 55.716 55.803 0.031 0.000 0.912 187 Q CB 1.563 30.305 28.738 0.007 0.000 1.192 187 Q HN 0.422 nan 8.270 nan 0.000 0.410 188 V N 1.598 121.473 119.914 -0.065 0.000 2.409 188 V HA 0.733 4.853 4.120 0.001 0.000 0.291 188 V C -0.321 175.658 176.094 -0.192 0.000 1.020 188 V CA -0.772 61.405 62.300 -0.205 0.000 0.848 188 V CB 1.433 33.201 31.823 -0.093 0.000 0.990 188 V HN 0.819 nan 8.190 nan 0.000 0.430 189 A N 4.016 126.667 122.820 -0.282 0.000 2.386 189 A HA 1.042 5.362 4.320 0.001 0.000 0.311 189 A C -0.346 176.979 177.584 -0.431 0.000 1.068 189 A CA -0.191 51.680 52.037 -0.278 0.000 0.743 189 A CB 1.910 20.793 19.000 -0.195 0.000 1.258 189 A HN 1.556 nan 8.150 nan 0.000 0.429 190 A N 0.730 123.219 122.820 -0.551 0.000 2.594 190 A HA 0.724 5.044 4.320 0.001 0.000 0.295 190 A C -1.547 175.675 177.584 -0.604 0.000 1.071 190 A CA -0.442 51.090 52.037 -0.842 0.000 0.685 190 A CB 1.372 19.179 19.000 -1.988 0.000 1.285 190 A HN 1.481 nan 8.150 nan 0.000 0.405 191 V N 1.875 121.476 119.914 -0.523 0.000 2.483 191 V HA 0.493 4.613 4.120 0.001 0.000 0.297 191 V C -0.631 175.224 176.094 -0.399 0.000 1.027 191 V CA -0.285 61.794 62.300 -0.369 0.000 0.855 191 V CB 1.311 32.984 31.823 -0.250 0.000 0.995 191 V HN 0.732 nan 8.190 nan 0.000 0.424 192 L N 4.663 125.627 121.223 -0.433 0.000 2.317 192 L HA 0.700 5.041 4.340 0.001 0.000 0.281 192 L C -0.249 176.340 176.870 -0.467 0.000 1.024 192 L CA -0.630 53.899 54.840 -0.517 0.000 0.810 192 L CB 1.632 43.340 42.059 -0.584 0.000 1.240 192 L HN 0.527 nan 8.230 nan 0.000 0.427 193 K N 4.185 124.257 120.400 -0.547 0.000 2.468 193 K HA 0.728 5.048 4.320 0.001 0.000 0.252 193 K C -1.359 175.094 176.600 -0.245 0.000 0.932 193 K CA -0.529 55.590 56.287 -0.279 0.000 0.794 193 K CB 3.037 35.385 32.500 -0.255 0.000 1.241 193 K HN 0.442 nan 8.250 nan 0.000 0.428 194 I N 1.776 122.366 120.570 0.033 0.000 2.647 194 I HA 0.312 4.482 4.170 0.001 0.000 0.295 194 I C -0.982 175.236 176.117 0.168 0.000 1.078 194 I CA -0.749 60.648 61.300 0.161 0.000 1.048 194 I CB 2.426 40.589 38.000 0.272 0.000 1.239 194 I HN 0.520 nan 8.210 nan 0.000 0.421 195 Q N 4.781 124.706 119.800 0.208 0.000 2.289 195 Q HA 0.681 5.021 4.340 0.001 0.000 0.270 195 Q C -2.161 174.010 176.000 0.284 0.000 1.038 195 Q CA -0.555 55.374 55.803 0.211 0.000 0.812 195 Q CB 2.937 31.777 28.738 0.170 0.000 1.300 195 Q HN 0.514 nan 8.270 nan 0.000 0.427 196 V N 3.302 123.390 119.914 0.290 0.000 2.709 196 V HA 0.454 4.574 4.120 0.001 0.000 0.308 196 V C -1.027 175.319 176.094 0.419 0.000 1.062 196 V CA -0.686 61.830 62.300 0.358 0.000 0.901 196 V CB 1.967 33.968 31.823 0.297 0.000 1.003 196 V HN 0.819 nan 8.190 nan 0.000 0.425 197 H N 3.724 123.020 119.070 0.378 0.000 2.658 197 H HA 0.515 5.071 4.556 0.000 0.000 0.337 197 H C -2.159 173.510 175.328 0.569 0.000 1.009 197 H CA -0.543 55.743 56.048 0.397 0.000 1.231 197 H CB 1.746 31.701 29.762 0.323 0.000 1.508 197 H HN 0.726 nan 8.280 nan 0.000 0.517 198 Y N 6.343 126.803 120.300 0.266 0.000 2.350 198 Y HA 0.215 4.765 4.550 0.000 0.000 0.338 198 Y C -1.304 174.659 175.900 0.105 0.000 0.961 198 Y CA -0.734 57.462 58.100 0.160 0.000 1.100 198 Y CB 0.775 39.310 38.460 0.125 0.000 1.179 198 Y HN 0.678 nan 8.280 nan 0.000 0.454 199 Y N 2.461 122.369 120.300 -0.653 0.000 2.750 199 Y HA 0.400 4.950 4.550 0.000 0.000 0.247 199 Y C -0.385 175.201 175.900 -0.523 0.000 1.098 199 Y CA -0.918 56.923 58.100 -0.430 0.000 1.120 199 Y CB -0.231 38.027 38.460 -0.337 0.000 1.210 199 Y HN 0.540 nan 8.280 nan 0.000 0.601 200 E N 2.755 122.388 120.200 -0.945 0.000 2.159 200 E HA 0.014 4.365 4.350 0.001 0.000 0.272 200 E C -0.306 176.082 176.600 -0.354 0.000 1.138 200 E CA 0.148 56.051 56.400 -0.829 0.000 0.915 200 E CB 0.080 29.452 29.700 -0.547 0.000 1.028 200 E HN 0.415 nan 8.360 nan 0.000 0.423 201 D N 3.014 123.208 120.400 -0.343 0.000 2.701 201 D HA -0.197 4.443 4.640 0.001 0.000 0.235 201 D C -0.087 176.197 176.300 -0.028 0.000 1.155 201 D CA 1.461 55.377 54.000 -0.141 0.000 0.649 201 D CB -1.104 39.637 40.800 -0.097 0.000 1.050 201 D HN 0.719 nan 8.370 nan 0.000 0.425 202 G N -0.315 108.484 108.800 -0.001 0.000 2.325 202 G HA2 0.399 4.359 3.960 0.001 0.000 0.295 202 G HA3 0.399 4.359 3.960 0.001 0.000 0.295 202 G C -1.687 173.304 174.900 0.150 0.000 1.274 202 G CA -0.415 44.736 45.100 0.085 0.000 0.857 202 G HN 0.192 nan 8.290 nan 0.000 0.499 203 N N -0.552 118.266 118.700 0.196 0.000 2.594 203 N HA 0.523 5.263 4.740 0.001 0.000 0.280 203 N C -1.581 174.096 175.510 0.280 0.000 1.156 203 N CA -0.281 52.944 53.050 0.291 0.000 0.831 203 N CB 1.783 40.402 38.487 0.219 0.000 1.379 203 N HN 0.535 nan 8.380 nan 0.000 0.536 204 V N 3.360 123.498 119.914 0.372 0.000 2.540 204 V HA 0.554 4.674 4.120 0.001 0.000 0.302 204 V C -0.516 175.790 176.094 0.353 0.000 1.035 204 V CA -0.560 61.915 62.300 0.293 0.000 0.873 204 V CB 1.786 33.760 31.823 0.251 0.000 0.992 204 V HN 0.561 nan 8.190 nan 0.000 0.428 205 Q N 3.252 123.193 119.800 0.235 0.000 2.347 205 Q HA 0.573 4.914 4.340 0.001 0.000 0.271 205 Q C -1.469 174.623 176.000 0.153 0.000 1.064 205 Q CA -0.955 54.983 55.803 0.226 0.000 0.800 205 Q CB 3.241 32.069 28.738 0.151 0.000 1.304 205 Q HN 0.595 nan 8.270 nan 0.000 0.438 206 L N 2.577 123.905 121.223 0.175 0.000 2.275 206 L HA 0.496 4.836 4.340 0.001 0.000 0.288 206 L C -1.392 175.559 176.870 0.135 0.000 1.046 206 L CA -0.299 54.624 54.840 0.138 0.000 0.805 206 L CB 1.392 43.562 42.059 0.187 0.000 1.193 206 L HN 0.418 nan 8.230 nan 0.000 0.426 207 V N 4.724 124.697 119.914 0.098 0.000 2.483 207 V HA 0.713 4.833 4.120 0.001 0.000 0.297 207 V C -0.324 175.833 176.094 0.106 0.000 1.027 207 V CA -0.300 62.059 62.300 0.099 0.000 0.855 207 V CB 1.497 33.361 31.823 0.068 0.000 0.995 207 V HN 0.873 nan 8.190 nan 0.000 0.424 208 S N 3.603 119.389 115.700 0.142 0.000 2.556 208 S HA 0.886 5.356 4.470 0.001 0.000 0.271 208 S C -1.333 173.403 174.600 0.227 0.000 1.135 208 S CA -0.510 57.790 58.200 0.167 0.000 0.858 208 S CB 1.655 64.973 63.200 0.196 0.000 1.114 208 S HN 1.225 nan 8.310 nan 0.000 0.468 209 H N 0.438 119.545 119.070 0.061 0.000 3.042 209 H HA 0.723 5.279 4.556 0.000 0.000 0.346 209 H C -1.398 173.823 175.328 -0.177 0.000 1.294 209 H CA -0.884 55.112 56.048 -0.086 0.000 1.141 209 H CB 1.254 30.935 29.762 -0.135 0.000 1.872 209 H HN 0.605 nan 8.280 nan 0.000 0.541 210 K N 1.661 121.826 120.400 -0.393 0.000 2.468 210 K HA 0.285 4.605 4.320 0.001 0.000 0.252 210 K C -1.595 174.827 176.600 -0.297 0.000 0.932 210 K CA -0.847 55.181 56.287 -0.432 0.000 0.794 210 K CB 1.710 33.823 32.500 -0.644 0.000 1.241 210 K HN 0.716 nan 8.250 nan 0.000 0.428 211 D N 4.084 124.365 120.400 -0.197 0.000 2.210 211 D HA 0.309 4.950 4.640 0.001 0.000 0.249 211 D C -0.015 176.155 176.300 -0.217 0.000 1.078 211 D CA -0.191 53.697 54.000 -0.187 0.000 0.875 211 D CB 1.121 41.858 40.800 -0.105 0.000 1.175 211 D HN 0.336 nan 8.370 nan 0.000 0.440 212 I N 1.438 121.830 120.570 -0.296 0.000 2.441 212 I HA 0.290 4.460 4.170 0.001 0.000 0.295 212 I C 0.010 176.003 176.117 -0.205 0.000 0.994 212 I CA -0.582 60.568 61.300 -0.251 0.000 1.144 212 I CB 1.691 39.463 38.000 -0.379 0.000 1.314 212 I HN 0.270 nan 8.210 nan 0.000 0.445 213 Q N 4.343 124.081 119.800 -0.104 0.000 2.285 213 Q HA 0.502 4.842 4.340 0.001 0.000 0.269 213 Q C -1.877 174.113 176.000 -0.017 0.000 1.030 213 Q CA -0.364 55.394 55.803 -0.074 0.000 0.788 213 Q CB 2.511 31.212 28.738 -0.061 0.000 1.266 213 Q HN 0.694 nan 8.270 nan 0.000 0.438 214 D N 0.498 120.896 120.400 -0.002 0.000 2.851 214 D HA 0.531 5.172 4.640 0.001 0.000 0.339 214 D C -1.758 174.572 176.300 0.050 0.000 1.347 214 D CA 0.029 54.057 54.000 0.046 0.000 0.888 214 D CB 2.000 42.862 40.800 0.104 0.000 1.431 214 D HN 0.544 nan 8.370 nan 0.000 0.509 215 S N -0.746 115.005 115.700 0.084 0.000 2.537 215 S HA 0.751 5.221 4.470 0.001 0.000 0.270 215 S C -1.070 173.617 174.600 0.144 0.000 1.142 215 S CA -0.649 57.612 58.200 0.103 0.000 0.870 215 S CB 1.117 64.364 63.200 0.078 0.000 1.112 215 S HN 0.803 nan 8.310 nan 0.000 0.466 216 V N -0.841 119.189 119.914 0.194 0.000 3.007 216 V HA 0.648 4.768 4.120 0.001 0.000 0.311 216 V C -0.723 175.497 176.094 0.210 0.000 1.120 216 V CA -1.104 61.331 62.300 0.226 0.000 0.980 216 V CB 1.701 33.734 31.823 0.349 0.000 1.033 216 V HN 0.925 nan 8.190 nan 0.000 0.429 217 Q N 1.232 121.129 119.800 0.162 0.000 2.337 217 Q HA 0.420 4.761 4.340 0.001 0.000 0.270 217 Q C -0.394 175.699 176.000 0.156 0.000 1.002 217 Q CA 0.172 56.053 55.803 0.131 0.000 0.888 217 Q CB 2.006 30.797 28.738 0.088 0.000 1.222 217 Q HN 0.773 nan 8.270 nan 0.000 0.400 218 V N 2.126 122.131 119.914 0.152 0.000 2.547 218 V HA 0.540 4.660 4.120 0.001 0.000 0.299 218 V C -0.156 176.027 176.094 0.149 0.000 1.040 218 V CA 0.182 62.588 62.300 0.177 0.000 0.913 218 V CB 1.924 33.862 31.823 0.190 0.000 0.992 218 V HN 0.922 nan 8.190 nan 0.000 0.449 219 S N 2.819 118.619 115.700 0.167 0.000 4.019 219 S HA 0.347 4.818 4.470 0.001 0.000 0.199 219 S C 0.091 174.777 174.600 0.143 0.000 1.177 219 S CA 0.290 58.558 58.200 0.113 0.000 1.478 219 S CB 0.734 63.949 63.200 0.024 0.000 1.580 219 S HN 0.919 nan 8.310 nan 0.000 0.766 220 S N 2.031 117.717 115.700 -0.024 0.000 2.593 220 S HA 0.116 4.586 4.470 0.001 0.000 0.269 220 S C 0.950 175.231 174.600 -0.531 0.000 1.334 220 S CA 0.146 58.260 58.200 -0.143 0.000 1.015 220 S CB 0.258 63.366 63.200 -0.153 0.000 0.912 220 S HN 0.607 nan 8.310 nan 0.000 0.541 221 D N 3.201 123.101 120.400 -0.834 0.000 2.106 221 D HA -0.163 4.477 4.640 0.001 0.000 0.191 221 D C 1.930 177.639 176.300 -0.985 0.000 0.997 221 D CA 1.740 54.755 54.000 -1.641 0.000 0.834 221 D CB -1.049 38.990 40.800 -1.269 0.000 0.956 221 D HN 0.342 nan 8.370 nan 0.000 0.448 222 V N 0.587 120.158 119.914 -0.570 0.000 2.358 222 V HA -0.234 3.886 4.120 0.001 0.000 0.246 222 V C 2.769 178.655 176.094 -0.347 0.000 1.047 222 V CA 1.989 64.057 62.300 -0.387 0.000 1.035 222 V CB -0.818 30.853 31.823 -0.252 0.000 0.658 222 V HN 0.181 nan 8.190 nan 0.000 0.452 223 Q N 0.233 119.846 119.800 -0.312 0.000 2.119 223 Q HA -0.146 4.194 4.340 0.001 0.000 0.201 223 Q C 2.159 177.989 176.000 -0.283 0.000 0.972 223 Q CA 2.322 57.986 55.803 -0.232 0.000 0.847 223 Q CB -0.608 28.036 28.738 -0.156 0.000 0.903 223 Q HN 0.666 nan 8.270 nan 0.000 0.433 224 T N 0.207 114.513 114.554 -0.413 0.000 2.737 224 T HA -0.090 4.261 4.350 0.001 0.000 0.265 224 T C 1.774 176.015 174.700 -0.765 0.000 1.038 224 T CA 1.325 63.103 62.100 -0.536 0.000 1.144 224 T CB -0.695 67.867 68.868 -0.509 0.000 0.866 224 T HN 0.444 nan 8.240 nan 0.000 0.434 225 A N 2.125 124.533 122.820 -0.687 0.000 1.903 225 A HA -0.256 4.064 4.320 0.001 0.000 0.219 225 A C 2.257 179.652 177.584 -0.314 0.000 1.191 225 A CA 2.048 53.781 52.037 -0.506 0.000 0.638 225 A CB -0.596 18.185 19.000 -0.364 0.000 0.823 225 A HN 0.508 nan 8.150 nan 0.000 0.451 226 K N -0.704 119.544 120.400 -0.254 0.000 2.057 226 K HA -0.148 4.172 4.320 0.001 0.000 0.207 226 K C 2.034 178.564 176.600 -0.117 0.000 1.049 226 K CA 1.395 57.590 56.287 -0.154 0.000 0.931 226 K CB -0.170 32.256 32.500 -0.124 0.000 0.714 226 K HN 0.451 nan 8.250 nan 0.000 0.440 227 E N 0.540 120.664 120.200 -0.126 0.000 2.051 227 E HA -0.161 4.189 4.350 0.001 0.000 0.192 227 E C 2.013 178.672 176.600 0.098 0.000 0.991 227 E CA 1.289 57.681 56.400 -0.013 0.000 0.799 227 E CB -0.338 29.369 29.700 0.012 0.000 0.748 227 E HN 0.377 nan 8.360 nan 0.000 0.449 228 F N 0.280 120.085 119.950 -0.243 0.000 2.069 228 F HA -0.218 4.310 4.527 0.001 0.000 0.298 228 F C 2.448 178.041 175.800 -0.345 0.000 1.113 228 F CA 0.129 57.888 58.000 -0.402 0.000 1.214 228 F CB -0.206 38.266 39.000 -0.881 0.000 0.978 228 F HN 0.021 nan 8.300 nan 0.000 0.474 229 I N 0.691 121.179 120.570 -0.137 0.000 2.361 229 I HA -0.271 3.900 4.170 0.001 0.000 0.251 229 I C 2.204 178.129 176.117 -0.320 0.000 1.133 229 I CA 1.434 62.548 61.300 -0.311 0.000 1.413 229 I CB -0.609 37.258 38.000 -0.223 0.000 1.073 229 I HN -0.055 nan 8.210 nan 0.000 0.424 230 K N 0.565 120.873 120.400 -0.154 0.000 2.057 230 K HA -0.128 4.193 4.320 0.001 0.000 0.206 230 K C 1.999 178.537 176.600 -0.104 0.000 1.050 230 K CA 1.301 57.530 56.287 -0.096 0.000 0.935 230 K CB -0.048 32.435 32.500 -0.028 0.000 0.715 230 K HN 0.097 nan 8.250 nan 0.000 0.439 231 I N 1.187 121.700 120.570 -0.095 0.000 2.179 231 I HA -0.251 3.920 4.170 0.001 0.000 0.242 231 I C 2.229 178.177 176.117 -0.281 0.000 1.088 231 I CA 1.436 62.688 61.300 -0.081 0.000 1.357 231 I CB -0.837 37.178 38.000 0.026 0.000 1.051 231 I HN 0.233 nan 8.210 nan 0.000 0.409 232 I N 0.621 120.820 120.570 -0.619 0.000 2.226 232 I HA -0.308 3.863 4.170 0.001 0.000 0.245 232 I C 2.628 178.499 176.117 -0.409 0.000 1.100 232 I CA 1.451 62.166 61.300 -0.975 0.000 1.374 232 I CB -0.340 36.947 38.000 -1.188 0.000 1.057 232 I HN 0.323 nan 8.210 nan 0.000 0.413 233 E N 1.202 121.154 120.200 -0.413 0.000 2.051 233 E HA -0.243 4.107 4.350 0.001 0.000 0.192 233 E C 1.933 178.571 176.600 0.063 0.000 0.991 233 E CA 1.448 57.773 56.400 -0.125 0.000 0.799 233 E CB 0.062 29.727 29.700 -0.058 0.000 0.748 233 E HN 0.414 nan 8.360 nan 0.000 0.449 234 N N 0.607 119.333 118.700 0.044 0.000 2.120 234 N HA -0.144 4.597 4.740 0.001 0.000 0.188 234 N C 1.613 177.226 175.510 0.173 0.000 1.024 234 N CA 1.433 54.546 53.050 0.104 0.000 0.852 234 N CB -0.521 38.016 38.487 0.084 0.000 1.003 234 N HN 0.282 nan 8.380 nan 0.000 0.424 235 A N 1.351 124.305 122.820 0.223 0.000 1.873 235 A HA -0.109 4.212 4.320 0.001 0.000 0.215 235 A C 2.070 179.909 177.584 0.424 0.000 1.186 235 A CA 1.295 53.543 52.037 0.352 0.000 0.616 235 A CB -0.465 18.885 19.000 0.583 0.000 0.823 235 A HN 0.321 nan 8.150 nan 0.000 0.442 236 E N -0.072 120.411 120.200 0.472 0.000 2.106 236 E HA -0.162 4.188 4.350 0.001 0.000 0.192 236 E C 1.692 178.526 176.600 0.390 0.000 0.984 236 E CA 1.032 57.776 56.400 0.573 0.000 0.806 236 E CB -0.225 29.837 29.700 0.603 0.000 0.750 236 E HN 0.508 nan 8.360 nan 0.000 0.458 237 N N 1.167 120.024 118.700 0.260 0.000 2.188 237 N HA -0.181 4.559 4.740 0.001 0.000 0.184 237 N C 1.693 177.314 175.510 0.185 0.000 1.018 237 N CA 0.922 54.078 53.050 0.177 0.000 0.858 237 N CB -0.211 38.361 38.487 0.142 0.000 0.989 237 N HN 0.289 nan 8.380 nan 0.000 0.426 238 E N -0.421 119.911 120.200 0.220 0.000 2.085 238 E HA -0.236 4.115 4.350 0.001 0.000 0.194 238 E C 1.791 178.550 176.600 0.265 0.000 0.994 238 E CA 0.883 57.406 56.400 0.206 0.000 0.801 238 E CB -0.151 29.669 29.700 0.199 0.000 0.743 238 E HN 0.366 nan 8.360 nan 0.000 0.453 239 Y N 1.489 121.907 120.300 0.197 0.000 2.133 239 Y HA -0.190 4.360 4.550 0.000 0.000 0.287 239 Y C 2.107 178.137 175.900 0.217 0.000 1.134 239 Y CA 2.103 60.331 58.100 0.214 0.000 1.133 239 Y CB -0.523 38.118 38.460 0.302 0.000 0.987 239 Y HN 0.088 nan 8.280 nan 0.000 0.502 240 Q N -0.826 119.048 119.800 0.123 0.000 2.096 240 Q HA -0.185 4.155 4.340 0.001 0.000 0.204 240 Q C 2.165 178.164 176.000 -0.002 0.000 0.982 240 Q CA 2.475 58.266 55.803 -0.019 0.000 0.850 240 Q CB -0.389 28.352 28.738 0.005 0.000 0.901 240 Q HN 0.414 nan 8.270 nan 0.000 0.422 241 T N 0.678 115.264 114.554 0.054 0.000 2.746 241 T HA -0.180 4.170 4.350 0.001 0.000 0.267 241 T C 1.889 176.623 174.700 0.056 0.000 1.039 241 T CA 1.272 63.401 62.100 0.049 0.000 1.142 241 T CB -0.343 68.564 68.868 0.065 0.000 0.866 241 T HN 0.432 nan 8.240 nan 0.000 0.444 242 A N 0.861 123.730 122.820 0.082 0.000 1.933 242 A HA -0.012 4.308 4.320 0.001 0.000 0.218 242 A C 2.271 179.892 177.584 0.062 0.000 1.175 242 A CA 1.148 53.236 52.037 0.086 0.000 0.628 242 A CB -0.739 18.345 19.000 0.139 0.000 0.814 242 A HN 0.532 nan 8.150 nan 0.000 0.444 243 I N -0.455 120.124 120.570 0.015 0.000 2.179 243 I HA -0.221 3.950 4.170 0.001 0.000 0.242 243 I C 2.687 178.907 176.117 0.172 0.000 1.088 243 I CA 1.422 62.749 61.300 0.044 0.000 1.357 243 I CB -0.264 37.701 38.000 -0.058 0.000 1.051 243 I HN 0.227 nan 8.210 nan 0.000 0.409 244 S N 0.281 116.038 115.700 0.096 0.000 2.370 244 S HA -0.219 4.252 4.470 0.001 0.000 0.226 244 S C 1.840 176.506 174.600 0.110 0.000 1.033 244 S CA 1.409 59.659 58.200 0.084 0.000 1.011 244 S CB -0.310 62.895 63.200 0.007 0.000 0.852 244 S HN 0.469 nan 8.310 nan 0.000 0.457 245 E N 1.036 121.284 120.200 0.080 0.000 2.153 245 E HA -0.100 4.251 4.350 0.001 0.000 0.194 245 E C 1.746 178.387 176.600 0.070 0.000 0.988 245 E CA 0.804 57.244 56.400 0.067 0.000 0.811 245 E CB -0.153 29.578 29.700 0.053 0.000 0.746 245 E HN 0.365 nan 8.360 nan 0.000 0.466 246 N N 0.198 118.940 118.700 0.070 0.000 2.171 246 N HA -0.128 4.612 4.740 0.001 0.000 0.184 246 N C 1.555 177.063 175.510 -0.004 0.000 1.021 246 N CA 0.960 54.019 53.050 0.016 0.000 0.854 246 N CB -0.384 38.086 38.487 -0.028 0.000 0.994 246 N HN 0.236 nan 8.380 nan 0.000 0.426 247 Y N 1.348 121.639 120.300 -0.014 0.000 2.128 247 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 247 Y C 2.730 178.619 175.900 -0.018 0.000 1.154 247 Y CA 1.592 59.677 58.100 -0.025 0.000 1.149 247 Y CB -0.180 38.257 38.460 -0.039 0.000 0.976 247 Y HN 0.085 nan 8.280 nan 0.000 0.505 248 Q N -0.335 119.555 119.800 0.150 0.000 2.079 248 Q HA -0.140 4.200 4.340 0.001 0.000 0.200 248 Q C 2.112 178.150 176.000 0.063 0.000 0.974 248 Q CA 2.396 58.251 55.803 0.087 0.000 0.840 248 Q CB -0.452 28.323 28.738 0.062 0.000 0.898 248 Q HN 0.337 nan 8.270 nan 0.000 0.430 249 T N 0.211 114.795 114.554 0.050 0.000 2.777 249 T HA -0.090 4.260 4.350 0.001 0.000 0.266 249 T C 1.688 176.410 174.700 0.036 0.000 1.040 249 T CA 1.487 63.609 62.100 0.036 0.000 1.141 249 T CB -0.168 68.715 68.868 0.025 0.000 0.868 249 T HN 0.291 nan 8.240 nan 0.000 0.444 250 M N 1.002 120.612 119.600 0.017 0.000 2.159 250 M HA -0.082 4.398 4.480 0.001 0.000 0.263 250 M C 2.543 178.887 176.300 0.074 0.000 1.063 250 M CA 1.208 56.517 55.300 0.015 0.000 1.110 250 M CB -0.321 32.237 32.600 -0.070 0.000 1.374 250 M HN 0.162 nan 8.290 nan 0.000 0.411 251 S N 0.153 115.896 115.700 0.071 0.000 2.357 251 S HA -0.092 4.378 4.470 0.001 0.000 0.221 251 S C 1.301 175.987 174.600 0.144 0.000 1.031 251 S CA 1.090 59.354 58.200 0.106 0.000 0.982 251 S CB -0.235 63.007 63.200 0.070 0.000 0.853 251 S HN 0.428 nan 8.310 nan 0.000 0.458 252 D N 0.331 120.787 120.400 0.093 0.000 2.333 252 D HA 0.130 4.771 4.640 0.001 0.000 0.208 252 D C 1.381 177.719 176.300 0.062 0.000 0.984 252 D CA 0.804 54.848 54.000 0.074 0.000 0.873 252 D CB 0.167 40.997 40.800 0.051 0.000 0.935 252 D HN 0.333 nan 8.370 nan 0.000 0.521 253 T N -1.121 113.472 114.554 0.066 0.000 3.361 253 T HA 0.019 4.370 4.350 0.001 0.000 0.241 253 T C 1.895 176.624 174.700 0.048 0.000 0.998 253 T CA 0.450 62.576 62.100 0.044 0.000 1.215 253 T CB -0.255 68.632 68.868 0.032 0.000 1.196 253 T HN -0.090 nan 8.240 nan 0.000 0.376 254 T N 2.617 117.209 114.554 0.064 0.000 2.674 254 T HA -0.019 4.331 4.350 0.001 0.000 0.265 254 T C 1.627 176.388 174.700 0.103 0.000 1.039 254 T CA 1.224 63.364 62.100 0.066 0.000 1.150 254 T CB -0.503 68.402 68.868 0.062 0.000 0.864 254 T HN 0.230 nan 8.240 nan 0.000 0.427 255 F N 2.248 122.194 119.950 -0.007 0.000 2.102 255 F HA -0.001 4.526 4.527 0.001 0.000 0.298 255 F C 2.180 177.980 175.800 -0.001 0.000 1.105 255 F CA 1.163 59.161 58.000 -0.004 0.000 1.239 255 F CB -0.287 38.712 39.000 -0.002 0.000 0.991 255 F HN -0.042 nan 8.300 nan 0.000 0.474 256 K N 0.057 120.418 120.400 -0.065 0.000 2.063 256 K HA -0.161 4.160 4.320 0.001 0.000 0.208 256 K C 2.221 178.724 176.600 -0.162 0.000 1.048 256 K CA 1.334 57.524 56.287 -0.161 0.000 0.928 256 K CB -0.572 31.910 32.500 -0.029 0.000 0.713 256 K HN 0.358 nan 8.250 nan 0.000 0.442 257 A N 1.082 123.848 122.820 -0.089 0.000 2.066 257 A HA -0.055 4.265 4.320 0.001 0.000 0.218 257 A C 2.025 179.556 177.584 -0.088 0.000 1.157 257 A CA 0.891 52.887 52.037 -0.069 0.000 0.670 257 A CB -0.387 18.595 19.000 -0.030 0.000 0.804 257 A HN 0.141 nan 8.150 nan 0.000 0.453 258 L N -1.638 119.513 121.223 -0.121 0.000 2.056 258 L HA 0.002 4.343 4.340 0.001 0.000 0.207 258 L C 1.527 178.317 176.870 -0.133 0.000 1.078 258 L CA 1.003 55.779 54.840 -0.107 0.000 0.749 258 L CB -0.070 41.938 42.059 -0.085 0.000 0.901 258 L HN 0.393 nan 8.230 nan 0.000 0.433 259 R N -0.503 119.865 120.500 -0.221 0.000 2.584 259 R HA 0.335 4.676 4.340 0.001 0.000 0.276 259 R C -0.827 175.355 176.300 -0.198 0.000 1.046 259 R CA -0.697 55.295 56.100 -0.180 0.000 0.906 259 R CB 1.583 31.785 30.300 -0.164 0.000 1.215 259 R HN -0.003 nan 8.270 nan 0.000 0.449 260 R N 2.046 122.472 120.500 -0.123 0.000 2.694 260 R HA 0.019 4.359 4.340 0.001 0.000 0.268 260 R C 0.944 177.190 176.300 -0.091 0.000 1.061 260 R CA 0.054 56.094 56.100 -0.100 0.000 1.133 260 R CB 0.681 30.941 30.300 -0.067 0.000 1.020 260 R HN 0.663 nan 8.270 nan 0.000 0.475 261 Q N 0.574 120.332 119.800 -0.070 0.000 2.046 261 Q HA -0.003 4.337 4.340 0.001 0.000 0.200 261 Q C 0.276 176.262 176.000 -0.022 0.000 0.975 261 Q CA 1.079 56.858 55.803 -0.038 0.000 0.836 261 Q CB 0.167 28.894 28.738 -0.018 0.000 0.896 261 Q HN 0.416 nan 8.270 nan 0.000 0.428 262 L N -0.190 121.017 121.223 -0.026 0.000 2.424 262 L HA 0.443 4.784 4.340 0.001 0.000 0.258 262 L C -2.425 174.424 176.870 -0.034 0.000 0.995 262 L CA -2.519 52.307 54.840 -0.022 0.000 0.821 262 L CB 2.074 44.124 42.059 -0.014 0.000 1.383 262 L HN -0.124 nan 8.230 nan 0.000 0.410 263 P HA -0.018 nan 4.420 nan 0.000 0.272 263 P C 0.918 178.193 177.300 -0.042 0.000 1.248 263 P CA -0.449 62.620 63.100 -0.051 0.000 0.799 263 P CB 0.417 32.075 31.700 -0.069 0.000 0.997 264 V N -1.981 117.908 119.914 -0.042 0.000 2.688 264 V HA -0.220 3.900 4.120 0.001 0.000 0.256 264 V C 1.760 177.835 176.094 -0.032 0.000 1.084 264 V CA 2.377 64.657 62.300 -0.034 0.000 1.103 264 V CB -2.528 29.275 31.823 -0.034 0.000 0.688 264 V HN 0.689 nan 8.190 nan 0.000 0.480 265 T N -2.554 111.978 114.554 -0.037 0.000 3.051 265 T HA -0.065 4.286 4.350 0.001 0.000 0.269 265 T C 1.280 175.965 174.700 -0.025 0.000 1.127 265 T CA 0.806 62.886 62.100 -0.033 0.000 1.107 265 T CB -0.597 68.246 68.868 -0.041 0.000 0.898 265 T HN 0.609 nan 8.240 nan 0.000 0.517 266 R N 0.112 120.597 120.500 -0.024 0.000 3.758 266 R HA -0.133 4.207 4.340 0.001 0.000 0.299 266 R C -0.063 176.229 176.300 -0.012 0.000 1.182 266 R CA 1.032 57.122 56.100 -0.016 0.000 0.809 266 R CB -2.621 27.672 30.300 -0.012 0.000 1.249 266 R HN 0.570 nan 8.270 nan 0.000 0.497 267 T N -0.603 113.940 114.554 -0.017 0.000 2.896 267 T HA 0.404 4.754 4.350 0.001 0.000 0.297 267 T C -0.384 174.307 174.700 -0.015 0.000 1.108 267 T CA -0.890 61.204 62.100 -0.010 0.000 1.004 267 T CB 1.455 70.317 68.868 -0.010 0.000 1.159 267 T HN 0.089 nan 8.240 nan 0.000 0.499 268 K N 1.899 122.302 120.400 0.005 0.000 2.344 268 K HA 0.250 4.571 4.320 0.001 0.000 0.260 268 K C 0.330 176.911 176.600 -0.031 0.000 0.988 268 K CA -0.159 56.136 56.287 0.014 0.000 0.909 268 K CB 0.345 32.885 32.500 0.066 0.000 0.968 268 K HN 0.510 nan 8.250 nan 0.000 0.505 269 I N 1.596 122.111 120.570 -0.092 0.000 2.648 269 I HA -0.124 4.046 4.170 0.001 0.000 0.284 269 I C 0.625 176.609 176.117 -0.222 0.000 1.153 269 I CA 0.134 61.257 61.300 -0.295 0.000 1.426 269 I CB 0.282 37.861 38.000 -0.701 0.000 1.381 269 I HN 0.514 nan 8.210 nan 0.000 0.571 270 D N 5.911 126.195 120.400 -0.193 0.000 2.441 270 D HA 0.052 4.693 4.640 0.001 0.000 0.221 270 D C 0.469 176.719 176.300 -0.083 0.000 1.156 270 D CA -0.201 53.761 54.000 -0.063 0.000 0.896 270 D CB 0.382 41.160 40.800 -0.036 0.000 1.028 270 D HN 0.326 nan 8.370 nan 0.000 0.509 271 W N 2.709 124.009 121.300 -0.001 0.000 2.402 271 W HA -0.092 4.568 4.660 0.000 0.000 0.286 271 W C 1.779 178.297 176.519 -0.000 0.000 1.221 271 W CA 0.110 57.455 57.345 -0.001 0.000 1.257 271 W CB -0.153 29.307 29.460 -0.000 0.000 1.120 271 W HN 0.390 nan 8.180 nan 0.000 0.551 272 N N 0.535 119.350 118.700 0.191 0.000 2.166 272 N HA -0.180 4.560 4.740 0.001 0.000 0.186 272 N C 1.539 177.086 175.510 0.062 0.000 1.019 272 N CA 1.462 54.579 53.050 0.112 0.000 0.856 272 N CB -0.763 37.772 38.487 0.079 0.000 0.993 272 N HN 0.227 nan 8.380 nan 0.000 0.426 273 K N 0.558 120.974 120.400 0.027 0.000 2.026 273 K HA -0.052 4.269 4.320 0.001 0.000 0.208 273 K C 1.893 178.478 176.600 -0.025 0.000 1.048 273 K CA 0.817 57.098 56.287 -0.011 0.000 0.929 273 K CB -0.229 32.247 32.500 -0.040 0.000 0.713 273 K HN -0.024 nan 8.250 nan 0.000 0.439 274 I N 1.266 121.802 120.570 -0.056 0.000 2.423 274 I HA -0.218 3.953 4.170 0.001 0.000 0.254 274 I C 1.582 177.702 176.117 0.004 0.000 1.151 274 I CA 1.212 62.464 61.300 -0.079 0.000 1.421 274 I CB 0.081 37.955 38.000 -0.211 0.000 1.079 274 I HN 0.203 nan 8.210 nan 0.000 0.431 275 L N -0.952 120.302 121.223 0.052 0.000 2.509 275 L HA 0.048 4.388 4.340 0.001 0.000 0.222 275 L C 1.439 178.331 176.870 0.037 0.000 1.123 275 L CA -0.179 54.700 54.840 0.066 0.000 0.856 275 L CB -0.508 41.608 42.059 0.095 0.000 0.985 275 L HN 0.038 nan 8.230 nan 0.000 0.456 276 S N 0.000 115.713 115.700 0.021 0.000 2.498 276 S HA 0.000 4.470 4.470 0.001 0.000 0.327 276 S CA 0.000 58.207 58.200 0.012 0.000 1.107 276 S CB 0.000 63.202 63.200 0.004 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517