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 2vqv_1_A DATA FIRST_RESID 7 DATA SEQUENCE RFTTGLVYDT LMLKXXXXXX XXXXXXXHAG RIQSIWSRLQ ETGLRGKCEA DATA SEQUENCE IRGRKATLEE LQTVHSEAHT LLYGTNPXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXDT IWNEVHSAGA ARLAVGCVVE LVFKVATGEL KNGFAVVRPP DATA SEQUENCE GHHAEESTPM GFCYFNSVAV AAKLLQQRLS VSKILIVDWD VHHGNGTQQA DATA SEQUENCE FYSDPSVLYM SLHRYDDGNF FPGSGAPDEV GTGPGVGFNV NMAFTGGLDP DATA SEQUENCE PMGDAEYLAA FRTVVMPIAS EFAPDVVLVS SGFDAVEGHP TPLGGYNLSA DATA SEQUENCE RCFGYLTKQL MGLAGGRIVL ALEGGYDLTA ICDASEACVS ALLGNELDPL DATA SEQUENCE PEKVLQQRPN ANAVRSMEKV MEIHSKYWRC LQRTTSTAGR SLIEAQTCE 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.390 176.300 0.150 0.000 0.893 7 R CA 0.000 56.166 56.100 0.109 0.000 0.921 7 R CB 0.000 30.344 30.300 0.073 0.000 0.687 8 F N 2.942 122.910 119.950 0.030 0.000 2.515 8 F HA 0.623 5.150 4.527 -0.000 0.000 0.353 8 F C 0.491 176.311 175.800 0.033 0.000 1.213 8 F CA 0.595 58.614 58.000 0.033 0.000 1.194 8 F CB 0.641 39.657 39.000 0.028 0.000 1.488 8 F HN 0.858 nan 8.300 nan 0.000 0.619 9 T N 1.929 116.354 114.554 -0.215 0.000 2.618 9 T HA 0.352 4.702 4.350 0.000 0.000 0.293 9 T C -0.635 173.955 174.700 -0.184 0.000 1.093 9 T CA -0.498 61.494 62.100 -0.180 0.000 1.061 9 T CB 1.362 70.204 68.868 -0.044 0.000 1.498 9 T HN 0.124 nan 8.240 nan 0.000 0.494 10 T N 1.879 116.377 114.554 -0.093 0.000 2.752 10 T HA 0.511 4.861 4.350 0.000 0.000 0.295 10 T C 0.558 175.260 174.700 0.004 0.000 0.923 10 T CA -0.274 61.800 62.100 -0.043 0.000 1.112 10 T CB 0.276 69.140 68.868 -0.007 0.000 0.884 10 T HN 0.734 nan 8.240 nan 0.000 0.525 11 G N 2.722 111.539 108.800 0.028 0.000 2.537 11 G HA2 0.651 4.611 3.960 0.000 0.000 0.273 11 G HA3 0.651 4.611 3.960 0.000 0.000 0.273 11 G C -0.674 174.316 174.900 0.151 0.000 1.189 11 G CA -0.681 44.467 45.100 0.080 0.000 0.881 11 G HN 0.660 nan 8.290 nan 0.000 0.535 12 L N -0.755 120.591 121.223 0.206 0.000 2.303 12 L HA 0.685 5.025 4.340 0.000 0.000 0.256 12 L C -0.771 176.282 176.870 0.305 0.000 1.034 12 L CA -1.255 53.778 54.840 0.322 0.000 0.832 12 L CB 2.412 44.732 42.059 0.435 0.000 1.403 12 L HN 0.279 nan 8.230 nan 0.000 0.419 13 V N 0.021 120.128 119.914 0.322 0.000 2.525 13 V HA 0.504 4.624 4.120 0.000 0.000 0.299 13 V C -1.443 174.753 176.094 0.170 0.000 1.034 13 V CA -0.682 61.738 62.300 0.200 0.000 0.863 13 V CB 1.595 33.498 31.823 0.132 0.000 0.999 13 V HN 0.570 nan 8.190 nan 0.000 0.423 14 Y N 2.212 122.377 120.300 -0.224 0.000 2.581 14 Y HA 0.798 5.348 4.550 -0.000 0.000 0.345 14 Y C -1.136 174.561 175.900 -0.340 0.000 1.036 14 Y CA -1.027 56.778 58.100 -0.491 0.000 1.042 14 Y CB 2.428 40.015 38.460 -1.454 0.000 1.289 14 Y HN 0.772 nan 8.280 nan 0.000 0.471 15 D N 1.245 121.053 120.400 -0.986 0.000 2.878 15 D HA 0.121 4.761 4.640 0.000 0.000 0.211 15 D C -0.146 175.632 176.300 -0.869 0.000 1.271 15 D CA 0.060 53.637 54.000 -0.706 0.000 0.845 15 D CB 2.107 42.704 40.800 -0.337 0.000 1.679 15 D HN 0.720 nan 8.370 nan 0.000 0.536 16 T N 0.672 114.876 114.554 -0.582 0.000 3.113 16 T HA 0.081 4.431 4.350 0.000 0.000 0.256 16 T C 2.036 176.634 174.700 -0.169 0.000 1.131 16 T CA 0.112 61.997 62.100 -0.358 0.000 1.074 16 T CB 0.065 68.841 68.868 -0.152 0.000 0.944 16 T HN 0.373 nan 8.240 nan 0.000 0.516 17 L N -0.090 121.045 121.223 -0.148 0.000 2.465 17 L HA 0.221 4.561 4.340 0.000 0.000 0.224 17 L C 2.468 179.325 176.870 -0.022 0.000 1.145 17 L CA 0.740 55.557 54.840 -0.039 0.000 0.834 17 L CB -0.405 41.632 42.059 -0.036 0.000 0.944 17 L HN 0.332 nan 8.230 nan 0.000 0.451 18 M N -0.563 118.965 119.600 -0.120 0.000 2.659 18 M HA 0.005 4.485 4.480 0.000 0.000 0.243 18 M C 0.300 176.594 176.300 -0.010 0.000 1.111 18 M CA 0.601 55.834 55.300 -0.112 0.000 1.070 18 M CB 0.082 32.593 32.600 -0.149 0.000 1.525 18 M HN 0.130 nan 8.290 nan 0.000 0.517 19 L N 0.513 121.767 121.223 0.052 0.000 2.375 19 L HA 0.217 4.557 4.340 0.000 0.000 0.271 19 L C 0.710 177.717 176.870 0.227 0.000 1.107 19 L CA -0.421 54.482 54.840 0.105 0.000 0.806 19 L CB 0.761 42.852 42.059 0.052 0.000 1.146 19 L HN 0.052 nan 8.230 nan 0.000 0.447 35 A N 0.239 123.089 122.820 0.050 0.000 2.340 35 A HA 0.716 5.036 4.320 0.000 0.000 0.268 35 A C 1.355 178.984 177.584 0.074 0.000 1.100 35 A CA 0.398 52.474 52.037 0.066 0.000 0.803 35 A CB -0.062 18.980 19.000 0.070 0.000 1.043 35 A HN 1.985 nan 8.150 nan 0.000 0.488 36 G N -0.001 108.854 108.800 0.091 0.000 2.543 36 G HA2 0.390 4.350 3.960 0.000 0.000 0.290 36 G HA3 0.390 4.350 3.960 0.000 0.000 0.290 36 G C 0.761 175.729 174.900 0.113 0.000 1.310 36 G CA -0.475 44.684 45.100 0.098 0.000 1.025 36 G HN 0.811 nan 8.290 nan 0.000 0.502 37 R N -0.715 119.855 120.500 0.117 0.000 2.092 37 R HA -0.109 4.231 4.340 0.000 0.000 0.226 37 R C 2.621 179.015 176.300 0.158 0.000 1.140 37 R CA 1.936 58.110 56.100 0.123 0.000 0.910 37 R CB -0.726 29.635 30.300 0.102 0.000 0.822 37 R HN 0.683 nan 8.270 nan 0.000 0.433 38 I N -1.088 119.595 120.570 0.188 0.000 2.423 38 I HA -0.244 3.926 4.170 0.000 0.000 0.254 38 I C 2.632 178.942 176.117 0.321 0.000 1.151 38 I CA 1.993 63.460 61.300 0.279 0.000 1.421 38 I CB -1.081 37.108 38.000 0.316 0.000 1.079 38 I HN 0.174 nan 8.210 nan 0.000 0.431 39 Q N 1.668 121.632 119.800 0.272 0.000 2.079 39 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 39 Q C 2.325 178.427 176.000 0.169 0.000 0.974 39 Q CA 2.296 58.247 55.803 0.247 0.000 0.840 39 Q CB -1.290 27.570 28.738 0.203 0.000 0.898 39 Q HN 0.720 nan 8.270 nan 0.000 0.430 40 S N 0.442 116.222 115.700 0.134 0.000 2.348 40 S HA -0.075 4.395 4.470 0.000 0.000 0.221 40 S C 2.072 176.715 174.600 0.071 0.000 1.033 40 S CA 1.230 59.483 58.200 0.088 0.000 1.010 40 S CB -0.406 62.840 63.200 0.076 0.000 0.891 40 S HN 0.609 nan 8.310 nan 0.000 0.442 41 I N 0.669 121.302 120.570 0.105 0.000 2.091 41 I HA -0.287 3.883 4.170 0.000 0.000 0.239 41 I C 2.380 178.519 176.117 0.036 0.000 1.061 41 I CA 1.604 62.956 61.300 0.086 0.000 1.317 41 I CB -0.347 37.758 38.000 0.176 0.000 1.031 41 I HN 0.503 nan 8.210 nan 0.000 0.401 42 W N 1.547 122.748 121.300 -0.166 0.000 2.342 42 W HA -0.254 4.406 4.660 -0.000 0.000 0.297 42 W C 2.679 179.066 176.519 -0.221 0.000 1.213 42 W CA 1.945 59.098 57.345 -0.320 0.000 1.251 42 W CB -0.148 28.857 29.460 -0.758 0.000 1.136 42 W HN 0.155 nan 8.180 nan 0.000 0.526 43 S N 0.356 116.040 115.700 -0.026 0.000 2.351 43 S HA -0.276 4.194 4.470 0.000 0.000 0.220 43 S C 1.704 176.217 174.600 -0.145 0.000 1.035 43 S CA 1.920 60.077 58.200 -0.073 0.000 1.031 43 S CB -0.618 62.584 63.200 0.004 0.000 0.928 43 S HN 0.187 nan 8.310 nan 0.000 0.433 44 R N 1.764 122.196 120.500 -0.114 0.000 2.112 44 R HA -0.069 4.271 4.340 0.000 0.000 0.242 44 R C 2.050 178.228 176.300 -0.203 0.000 1.137 44 R CA 1.668 57.690 56.100 -0.130 0.000 0.944 44 R CB -1.152 29.086 30.300 -0.103 0.000 0.857 44 R HN 0.427 nan 8.270 nan 0.000 0.435 45 L N 0.051 121.100 121.223 -0.291 0.000 2.079 45 L HA -0.250 4.090 4.340 0.000 0.000 0.210 45 L C 2.683 179.306 176.870 -0.412 0.000 1.081 45 L CA 1.836 56.442 54.840 -0.390 0.000 0.752 45 L CB -0.536 41.186 42.059 -0.562 0.000 0.896 45 L HN 0.443 nan 8.230 nan 0.000 0.433 46 Q N -0.046 119.488 119.800 -0.443 0.000 1.965 46 Q HA -0.216 4.124 4.340 0.000 0.000 0.200 46 Q C 2.124 178.001 176.000 -0.206 0.000 0.981 46 Q CA 1.649 57.247 55.803 -0.342 0.000 0.834 46 Q CB -0.047 28.512 28.738 -0.299 0.000 0.900 46 Q HN 0.472 nan 8.270 nan 0.000 0.426 47 E N -0.168 119.935 120.200 -0.162 0.000 2.160 47 E HA -0.193 4.157 4.350 0.000 0.000 0.195 47 E C 1.962 178.499 176.600 -0.105 0.000 0.991 47 E CA 1.689 58.024 56.400 -0.109 0.000 0.810 47 E CB -0.115 29.534 29.700 -0.086 0.000 0.742 47 E HN 0.492 nan 8.360 nan 0.000 0.466 48 T N -3.311 111.167 114.554 -0.127 0.000 2.995 48 T HA 0.105 4.455 4.350 0.000 0.000 0.269 48 T C 1.715 176.349 174.700 -0.110 0.000 1.091 48 T CA 0.691 62.724 62.100 -0.112 0.000 1.128 48 T CB 0.242 69.035 68.868 -0.125 0.000 0.891 48 T HN 0.339 nan 8.240 nan 0.000 0.492 49 G N 0.996 109.717 108.800 -0.131 0.000 2.213 49 G HA2 -0.262 3.698 3.960 0.000 0.000 0.236 49 G HA3 -0.262 3.698 3.960 0.000 0.000 0.236 49 G C 0.798 175.621 174.900 -0.129 0.000 0.991 49 G CA 0.248 45.278 45.100 -0.116 0.000 0.629 49 G HN 0.519 nan 8.290 nan 0.000 0.517 50 L N -0.053 121.078 121.223 -0.153 0.000 2.079 50 L HA -0.084 4.256 4.340 0.000 0.000 0.210 50 L C 2.897 179.656 176.870 -0.185 0.000 1.081 50 L CA 2.072 56.819 54.840 -0.155 0.000 0.752 50 L CB -0.409 41.546 42.059 -0.173 0.000 0.896 50 L HN 0.358 nan 8.230 nan 0.000 0.433 51 R N 0.933 121.272 120.500 -0.269 0.000 2.117 51 R HA -0.148 4.192 4.340 0.000 0.000 0.243 51 R C 2.108 178.299 176.300 -0.182 0.000 1.143 51 R CA 1.806 57.710 56.100 -0.327 0.000 0.968 51 R CB -1.155 28.838 30.300 -0.512 0.000 0.863 51 R HN 0.296 nan 8.270 nan 0.000 0.444 52 G N 0.198 108.915 108.800 -0.138 0.000 2.459 52 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 52 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 52 G C 1.437 176.305 174.900 -0.054 0.000 1.183 52 G CA 0.931 45.984 45.100 -0.078 0.000 0.776 52 G HN 0.386 nan 8.290 nan 0.000 0.552 53 K N -0.935 119.429 120.400 -0.060 0.000 2.362 53 K HA 0.083 4.403 4.320 0.000 0.000 0.200 53 K C 0.627 177.208 176.600 -0.032 0.000 1.046 53 K CA -0.064 56.199 56.287 -0.039 0.000 0.952 53 K CB -0.128 32.346 32.500 -0.042 0.000 0.753 53 K HN 0.305 nan 8.250 nan 0.000 0.466 54 C N 1.145 120.419 119.300 -0.044 0.000 2.362 54 C HA 0.295 4.755 4.460 0.000 0.000 0.363 54 C C -0.054 174.944 174.990 0.012 0.000 1.220 54 C CA -1.011 57.995 59.018 -0.020 0.000 2.379 54 C CB 0.885 28.604 27.740 -0.034 0.000 2.351 54 C HN 0.298 nan 8.230 nan 0.000 0.582 55 E N 1.456 121.679 120.200 0.039 0.000 2.028 55 E HA 0.343 4.693 4.350 0.000 0.000 0.266 55 E C -0.370 176.296 176.600 0.110 0.000 0.962 55 E CA 0.076 56.514 56.400 0.064 0.000 0.784 55 E CB 1.307 31.038 29.700 0.052 0.000 1.114 55 E HN 0.743 nan 8.360 nan 0.000 0.414 56 A N 5.017 127.927 122.820 0.149 0.000 2.444 56 A HA 0.289 4.609 4.320 0.000 0.000 0.273 56 A C 0.593 178.278 177.584 0.169 0.000 1.136 56 A CA -0.222 51.956 52.037 0.235 0.000 0.799 56 A CB -0.420 18.785 19.000 0.342 0.000 1.081 56 A HN 0.688 nan 8.150 nan 0.000 0.509 57 I N 0.278 120.940 120.570 0.154 0.000 3.062 57 I HA 0.708 4.878 4.170 0.000 0.000 0.318 57 I C 0.303 176.470 176.117 0.083 0.000 1.026 57 I CA -1.251 60.113 61.300 0.106 0.000 1.096 57 I CB 1.182 39.239 38.000 0.095 0.000 1.348 57 I HN 0.677 nan 8.210 nan 0.000 0.543 58 R N 1.673 122.207 120.500 0.057 0.000 2.349 58 R HA 0.615 4.955 4.340 0.000 0.000 0.299 58 R C -0.147 176.164 176.300 0.017 0.000 1.027 58 R CA -0.275 55.844 56.100 0.031 0.000 0.958 58 R CB 1.305 31.620 30.300 0.024 0.000 1.047 58 R HN 0.995 nan 8.270 nan 0.000 0.468 59 G N 2.307 111.104 108.800 -0.006 0.000 2.531 59 G HA2 0.605 4.565 3.960 0.000 0.000 0.313 59 G HA3 0.605 4.565 3.960 0.000 0.000 0.313 59 G C -1.128 173.756 174.900 -0.026 0.000 1.238 59 G CA -0.943 44.147 45.100 -0.017 0.000 0.994 59 G HN 0.768 nan 8.290 nan 0.000 0.493 60 R N -1.239 119.242 120.500 -0.031 0.000 2.712 60 R HA 0.401 4.741 4.340 0.000 0.000 0.272 60 R C -1.124 175.150 176.300 -0.043 0.000 1.032 60 R CA -1.050 55.028 56.100 -0.037 0.000 0.874 60 R CB 1.122 31.400 30.300 -0.035 0.000 1.256 60 R HN 0.389 nan 8.270 nan 0.000 0.468 61 K N 0.924 121.296 120.400 -0.047 0.000 2.414 61 K HA 0.277 4.597 4.320 0.000 0.000 0.272 61 K C 0.147 176.708 176.600 -0.065 0.000 0.993 61 K CA 0.325 56.578 56.287 -0.056 0.000 0.964 61 K CB 0.770 33.236 32.500 -0.057 0.000 0.925 61 K HN 0.625 nan 8.250 nan 0.000 0.487 62 A N 2.051 124.823 122.820 -0.081 0.000 2.445 62 A HA 0.118 4.438 4.320 0.000 0.000 0.242 62 A C 0.388 177.907 177.584 -0.108 0.000 1.075 62 A CA -0.326 51.654 52.037 -0.095 0.000 0.777 62 A CB 0.028 18.955 19.000 -0.122 0.000 1.013 62 A HN 0.759 nan 8.150 nan 0.000 0.493 63 T N 0.605 115.103 114.554 -0.093 0.000 2.910 63 T HA 0.362 4.712 4.350 0.000 0.000 0.293 63 T C 1.063 175.704 174.700 -0.097 0.000 1.015 63 T CA -0.590 61.460 62.100 -0.085 0.000 1.094 63 T CB 0.524 69.351 68.868 -0.067 0.000 0.968 63 T HN 0.319 nan 8.240 nan 0.000 0.521 64 L N 1.402 122.572 121.223 -0.087 0.000 2.051 64 L HA -0.094 4.246 4.340 0.000 0.000 0.214 64 L C 2.821 179.659 176.870 -0.053 0.000 1.076 64 L CA 2.021 56.813 54.840 -0.080 0.000 0.758 64 L CB -1.039 40.987 42.059 -0.055 0.000 0.890 64 L HN 0.955 nan 8.230 nan 0.000 0.433 65 E N -0.557 119.619 120.200 -0.041 0.000 2.077 65 E HA -0.237 4.113 4.350 0.000 0.000 0.193 65 E C 2.037 178.627 176.600 -0.018 0.000 0.989 65 E CA 1.225 57.611 56.400 -0.023 0.000 0.800 65 E CB 0.052 29.739 29.700 -0.023 0.000 0.746 65 E HN 0.569 nan 8.360 nan 0.000 0.452 66 E N 0.348 120.528 120.200 -0.033 0.000 2.051 66 E HA -0.177 4.173 4.350 0.000 0.000 0.192 66 E C 2.213 178.811 176.600 -0.004 0.000 0.991 66 E CA 1.059 57.448 56.400 -0.019 0.000 0.799 66 E CB -0.034 29.644 29.700 -0.036 0.000 0.748 66 E HN 0.316 nan 8.360 nan 0.000 0.449 67 L N 0.617 121.813 121.223 -0.045 0.000 2.191 67 L HA -0.195 4.145 4.340 0.000 0.000 0.212 67 L C 2.164 179.094 176.870 0.101 0.000 1.103 67 L CA 1.028 55.855 54.840 -0.021 0.000 0.769 67 L CB -0.297 41.613 42.059 -0.247 0.000 0.908 67 L HN 0.182 nan 8.230 nan 0.000 0.438 68 Q N -0.675 119.158 119.800 0.056 0.000 2.451 68 Q HA -0.095 4.245 4.340 0.000 0.000 0.206 68 Q C 2.109 178.132 176.000 0.039 0.000 0.947 68 Q CA 1.259 57.107 55.803 0.074 0.000 0.937 68 Q CB 0.079 28.845 28.738 0.047 0.000 1.025 68 Q HN 0.608 nan 8.270 nan 0.000 0.511 69 T N -3.120 111.449 114.554 0.025 0.000 2.833 69 T HA -0.100 4.250 4.350 0.000 0.000 0.269 69 T C 1.709 176.370 174.700 -0.066 0.000 1.054 69 T CA 1.292 63.388 62.100 -0.006 0.000 1.135 69 T CB -0.106 68.771 68.868 0.015 0.000 0.869 69 T HN 0.062 nan 8.240 nan 0.000 0.466 70 V N -0.106 119.761 119.914 -0.078 0.000 3.013 70 V HA 0.252 4.372 4.120 0.000 0.000 0.238 70 V C 1.081 176.975 176.094 -0.333 0.000 1.161 70 V CA 0.188 62.332 62.300 -0.261 0.000 1.170 70 V CB -0.064 31.554 31.823 -0.343 0.000 0.917 70 V HN 0.561 nan 8.190 nan 0.000 0.478 71 H N 0.246 119.338 119.070 0.036 0.000 2.615 71 H HA 0.506 5.062 4.556 0.000 0.000 0.346 71 H C 0.142 175.519 175.328 0.083 0.000 1.200 71 H CA 0.145 56.233 56.048 0.067 0.000 1.264 71 H CB 1.650 31.573 29.762 0.268 0.000 1.699 71 H HN 0.354 nan 8.280 nan 0.000 0.567 72 S N -0.359 115.482 115.700 0.235 0.000 2.592 72 S HA -0.008 4.462 4.470 0.000 0.000 0.271 72 S C 1.232 175.957 174.600 0.208 0.000 1.326 72 S CA -0.538 57.764 58.200 0.169 0.000 1.024 72 S CB 1.670 64.951 63.200 0.135 0.000 0.921 72 S HN 0.826 nan 8.310 nan 0.000 0.527 73 E N 1.873 122.149 120.200 0.127 0.000 2.058 73 E HA -0.174 4.176 4.350 0.000 0.000 0.194 73 E C 2.196 178.860 176.600 0.106 0.000 0.997 73 E CA 1.280 57.739 56.400 0.099 0.000 0.801 73 E CB -0.645 29.087 29.700 0.054 0.000 0.746 73 E HN 0.871 nan 8.360 nan 0.000 0.450 74 A N 0.462 123.345 122.820 0.105 0.000 1.903 74 A HA -0.300 4.020 4.320 0.000 0.000 0.219 74 A C 2.017 179.687 177.584 0.143 0.000 1.191 74 A CA 2.233 54.326 52.037 0.093 0.000 0.638 74 A CB -1.097 17.955 19.000 0.087 0.000 0.823 74 A HN 0.583 nan 8.150 nan 0.000 0.451 75 H N -0.476 118.683 119.070 0.149 0.000 2.357 75 H HA -0.064 4.493 4.556 0.001 0.000 0.301 75 H C 2.161 177.685 175.328 0.327 0.000 1.082 75 H CA 2.311 58.521 56.048 0.269 0.000 1.342 75 H CB -0.323 29.603 29.762 0.274 0.000 1.389 75 H HN 0.403 nan 8.280 nan 0.000 0.511 76 T N 0.961 115.673 114.554 0.264 0.000 2.708 76 T HA -0.135 4.215 4.350 0.000 0.000 0.266 76 T C 2.224 176.958 174.700 0.057 0.000 1.037 76 T CA 1.525 63.720 62.100 0.158 0.000 1.146 76 T CB -0.359 68.568 68.868 0.097 0.000 0.865 76 T HN 0.233 nan 8.240 nan 0.000 0.435 77 L N 0.252 121.490 121.223 0.025 0.000 2.056 77 L HA 0.000 4.340 4.340 0.000 0.000 0.207 77 L C 2.566 179.378 176.870 -0.097 0.000 1.078 77 L CA 0.920 55.743 54.840 -0.030 0.000 0.749 77 L CB -0.509 41.535 42.059 -0.025 0.000 0.901 77 L HN 0.238 nan 8.230 nan 0.000 0.433 78 L N -1.284 119.837 121.223 -0.169 0.000 1.994 78 L HA -0.251 4.089 4.340 0.000 0.000 0.208 78 L C 2.196 178.767 176.870 -0.498 0.000 1.071 78 L CA 1.871 56.462 54.840 -0.416 0.000 0.745 78 L CB -0.153 41.498 42.059 -0.679 0.000 0.892 78 L HN 0.266 nan 8.230 nan 0.000 0.431 79 Y N -2.127 118.103 120.300 -0.116 0.000 2.481 79 Y HA 0.161 4.710 4.550 -0.001 0.000 0.258 79 Y C 2.251 178.169 175.900 0.030 0.000 1.103 79 Y CA 0.386 58.409 58.100 -0.129 0.000 1.287 79 Y CB -0.078 38.201 38.460 -0.302 0.000 1.108 79 Y HN 0.080 nan 8.280 nan 0.000 0.529 80 G N -0.274 108.646 108.800 0.201 0.000 2.494 80 G HA2 -0.064 3.896 3.960 0.000 0.000 0.216 80 G HA3 -0.064 3.896 3.960 0.000 0.000 0.216 80 G C 0.632 175.525 174.900 -0.012 0.000 1.140 80 G CA 0.289 45.428 45.100 0.066 0.000 0.801 80 G HN 0.136 nan 8.290 nan 0.000 0.536 81 T N 1.239 115.776 114.554 -0.028 0.000 2.907 81 T HA 0.209 4.559 4.350 0.000 0.000 0.298 81 T C -0.012 174.669 174.700 -0.032 0.000 1.017 81 T CA -0.393 61.683 62.100 -0.040 0.000 1.118 81 T CB 1.351 70.187 68.868 -0.052 0.000 0.948 81 T HN 0.140 nan 8.240 nan 0.000 0.531 82 N N 3.564 122.253 118.700 -0.020 0.000 2.411 82 N HA 0.281 5.021 4.740 0.000 0.000 0.259 82 N C -1.952 173.560 175.510 0.003 0.000 1.103 82 N CA -1.561 51.489 53.050 -0.000 0.000 0.954 82 N CB 0.096 38.588 38.487 0.008 0.000 1.085 82 N HN 0.348 nan 8.380 nan 0.000 0.485 116 T N -4.861 109.761 114.554 0.113 0.000 2.630 116 T HA 0.541 4.891 4.350 0.000 0.000 0.300 116 T C 1.132 175.922 174.700 0.150 0.000 1.261 116 T CA 0.668 62.853 62.100 0.142 0.000 1.060 116 T CB 0.715 69.699 68.868 0.194 0.000 1.670 116 T HN 0.924 nan 8.240 nan 0.000 0.473 117 I N -0.336 120.325 120.570 0.152 0.000 2.454 117 I HA 0.083 4.253 4.170 0.000 0.000 0.254 117 I C 1.749 177.857 176.117 -0.015 0.000 1.156 117 I CA 1.128 62.444 61.300 0.028 0.000 1.433 117 I CB -1.450 36.496 38.000 -0.089 0.000 1.082 117 I HN 0.728 nan 8.210 nan 0.000 0.432 118 W N 0.763 122.082 121.300 0.032 0.000 2.699 118 W HA 0.039 4.700 4.660 0.001 0.000 0.249 118 W C 2.400 178.951 176.519 0.054 0.000 1.280 118 W CA 0.822 58.187 57.345 0.033 0.000 1.345 118 W CB -0.956 28.513 29.460 0.016 0.000 1.128 118 W HN 0.264 nan 8.180 nan 0.000 0.642 119 N N 1.069 119.913 118.700 0.239 0.000 2.018 119 N HA -0.222 4.518 4.740 0.000 0.000 0.196 119 N C 1.458 177.069 175.510 0.169 0.000 1.043 119 N CA 1.962 55.122 53.050 0.184 0.000 0.856 119 N CB -0.105 38.467 38.487 0.141 0.000 1.042 119 N HN 0.079 nan 8.380 nan 0.000 0.423 120 E N 0.440 120.716 120.200 0.126 0.000 2.118 120 E HA -0.094 4.256 4.350 0.000 0.000 0.195 120 E C 2.055 178.661 176.600 0.011 0.000 0.992 120 E CA 0.446 56.914 56.400 0.113 0.000 0.804 120 E CB -0.305 29.479 29.700 0.139 0.000 0.741 120 E HN 0.154 nan 8.360 nan 0.000 0.458 121 V N 0.184 120.096 119.914 -0.003 0.000 2.332 121 V HA -0.293 3.827 4.120 0.000 0.000 0.248 121 V C 2.195 178.298 176.094 0.015 0.000 1.055 121 V CA 2.292 64.562 62.300 -0.049 0.000 1.038 121 V CB -0.565 31.204 31.823 -0.090 0.000 0.651 121 V HN 0.396 nan 8.190 nan 0.000 0.450 122 H N 0.340 119.424 119.070 0.022 0.000 2.357 122 H HA -0.095 4.461 4.556 0.000 0.000 0.301 122 H C 2.382 177.706 175.328 -0.007 0.000 1.082 122 H CA 1.849 57.913 56.048 0.027 0.000 1.342 122 H CB -0.144 29.656 29.762 0.063 0.000 1.389 122 H HN 0.364 nan 8.280 nan 0.000 0.511 123 S N 0.062 115.726 115.700 -0.060 0.000 2.400 123 S HA -0.170 4.300 4.470 0.000 0.000 0.232 123 S C 2.336 176.811 174.600 -0.208 0.000 1.025 123 S CA 0.871 59.020 58.200 -0.085 0.000 0.993 123 S CB -0.481 62.779 63.200 0.099 0.000 0.808 123 S HN 0.671 nan 8.310 nan 0.000 0.478 124 A N 1.482 124.049 122.820 -0.422 0.000 1.897 124 A HA 0.164 4.484 4.320 0.000 0.000 0.215 124 A C 2.345 179.811 177.584 -0.198 0.000 1.181 124 A CA 1.493 53.158 52.037 -0.621 0.000 0.620 124 A CB -1.317 17.255 19.000 -0.713 0.000 0.821 124 A HN 0.510 nan 8.150 nan 0.000 0.443 125 G N -0.523 108.178 108.800 -0.166 0.000 2.432 125 G HA2 0.044 4.004 3.960 0.000 0.000 0.219 125 G HA3 0.044 4.004 3.960 0.000 0.000 0.219 125 G C 1.666 176.480 174.900 -0.144 0.000 1.135 125 G CA 1.362 46.397 45.100 -0.108 0.000 0.767 125 G HN 0.735 nan 8.290 nan 0.000 0.550 126 A N 1.303 123.971 122.820 -0.255 0.000 1.873 126 A HA 0.331 4.651 4.320 0.000 0.000 0.215 126 A C 2.840 180.391 177.584 -0.056 0.000 1.186 126 A CA 2.093 54.006 52.037 -0.208 0.000 0.616 126 A CB -0.901 17.936 19.000 -0.272 0.000 0.823 126 A HN 0.776 nan 8.150 nan 0.000 0.442 127 A N -0.039 122.789 122.820 0.013 0.000 1.948 127 A HA -0.235 4.085 4.320 0.000 0.000 0.220 127 A C 2.236 179.961 177.584 0.235 0.000 1.177 127 A CA 2.047 54.182 52.037 0.163 0.000 0.636 127 A CB -0.537 18.601 19.000 0.229 0.000 0.815 127 A HN 0.609 nan 8.150 nan 0.000 0.449 128 R N -0.838 119.769 120.500 0.177 0.000 2.081 128 R HA -0.121 4.219 4.340 0.000 0.000 0.235 128 R C 2.023 178.307 176.300 -0.027 0.000 1.131 128 R CA 1.737 57.843 56.100 0.011 0.000 0.960 128 R CB -0.424 29.844 30.300 -0.054 0.000 0.856 128 R HN 0.423 nan 8.270 nan 0.000 0.436 129 L N 0.829 122.037 121.223 -0.025 0.000 2.093 129 L HA 0.020 4.360 4.340 0.000 0.000 0.208 129 L C 2.227 179.084 176.870 -0.021 0.000 1.085 129 L CA 1.983 56.799 54.840 -0.040 0.000 0.755 129 L CB -0.749 41.273 42.059 -0.063 0.000 0.904 129 L HN 0.285 nan 8.230 nan 0.000 0.435 130 A N -0.767 122.056 122.820 0.005 0.000 1.873 130 A HA -0.204 4.116 4.320 0.000 0.000 0.218 130 A C 2.260 179.867 177.584 0.039 0.000 1.193 130 A CA 2.402 54.454 52.037 0.025 0.000 0.629 130 A CB -1.270 17.764 19.000 0.057 0.000 0.826 130 A HN 0.301 nan 8.150 nan 0.000 0.447 131 V N -0.024 119.924 119.914 0.057 0.000 2.392 131 V HA -0.209 3.911 4.120 0.000 0.000 0.249 131 V C 2.760 178.871 176.094 0.029 0.000 1.059 131 V CA 1.986 64.320 62.300 0.056 0.000 1.051 131 V CB -1.529 30.321 31.823 0.044 0.000 0.658 131 V HN 0.650 nan 8.190 nan 0.000 0.455 132 G N -1.042 107.757 108.800 -0.001 0.000 2.404 132 G HA2 -0.243 3.717 3.960 0.000 0.000 0.215 132 G HA3 -0.243 3.717 3.960 0.000 0.000 0.215 132 G C 1.735 176.640 174.900 0.009 0.000 1.174 132 G CA 1.244 46.338 45.100 -0.010 0.000 0.780 132 G HN 0.544 nan 8.290 nan 0.000 0.537 133 C N 0.080 119.386 119.300 0.010 0.000 2.413 133 C HA -0.032 4.428 4.460 0.000 0.000 0.276 133 C C 3.064 178.084 174.990 0.051 0.000 1.236 133 C CA 0.791 59.824 59.018 0.025 0.000 1.735 133 C CB -1.015 26.733 27.740 0.013 0.000 2.031 133 C HN 0.276 nan 8.230 nan 0.000 0.474 134 V N 0.599 120.543 119.914 0.051 0.000 2.427 134 V HA -0.152 3.968 4.120 0.000 0.000 0.248 134 V C 2.413 178.566 176.094 0.099 0.000 1.051 134 V CA 1.749 64.085 62.300 0.059 0.000 1.048 134 V CB -0.656 31.194 31.823 0.046 0.000 0.666 134 V HN 0.472 nan 8.190 nan 0.000 0.456 135 V N -0.363 119.619 119.914 0.112 0.000 2.295 135 V HA -0.213 3.907 4.120 0.000 0.000 0.246 135 V C 2.621 178.854 176.094 0.231 0.000 1.049 135 V CA 1.884 64.296 62.300 0.188 0.000 1.024 135 V CB -0.551 31.333 31.823 0.102 0.000 0.648 135 V HN 0.527 nan 8.190 nan 0.000 0.447 136 E N -0.222 120.050 120.200 0.119 0.000 2.072 136 E HA -0.167 4.183 4.350 0.000 0.000 0.191 136 E C 2.205 178.893 176.600 0.147 0.000 0.985 136 E CA 1.108 57.572 56.400 0.105 0.000 0.801 136 E CB -0.259 29.470 29.700 0.049 0.000 0.750 136 E HN 0.518 nan 8.360 nan 0.000 0.452 137 L N 0.586 121.883 121.223 0.123 0.000 1.994 137 L HA -0.179 4.161 4.340 0.000 0.000 0.208 137 L C 2.474 179.411 176.870 0.112 0.000 1.071 137 L CA 0.983 55.890 54.840 0.110 0.000 0.745 137 L CB -0.251 41.864 42.059 0.094 0.000 0.892 137 L HN -0.019 nan 8.230 nan 0.000 0.431 138 V N -0.182 119.800 119.914 0.115 0.000 2.324 138 V HA -0.351 3.769 4.120 0.000 0.000 0.250 138 V C 2.252 178.361 176.094 0.024 0.000 1.060 138 V CA 2.191 64.523 62.300 0.053 0.000 1.042 138 V CB -0.663 31.180 31.823 0.033 0.000 0.650 138 V HN 0.319 nan 8.190 nan 0.000 0.450 139 F N 0.299 120.267 119.950 0.029 0.000 2.134 139 F HA -0.122 4.404 4.527 -0.001 0.000 0.299 139 F C 2.400 178.222 175.800 0.038 0.000 1.097 139 F CA 1.601 59.621 58.000 0.032 0.000 1.264 139 F CB -0.363 38.655 39.000 0.029 0.000 1.001 139 F HN 0.043 nan 8.300 nan 0.000 0.479 140 K N -0.259 120.264 120.400 0.204 0.000 2.097 140 K HA -0.105 4.215 4.320 0.000 0.000 0.205 140 K C 2.044 178.698 176.600 0.090 0.000 1.050 140 K CA 1.339 57.706 56.287 0.135 0.000 0.938 140 K CB -0.495 32.072 32.500 0.111 0.000 0.718 140 K HN 0.146 nan 8.250 nan 0.000 0.442 141 V N 1.196 121.145 119.914 0.059 0.000 2.379 141 V HA -0.169 3.951 4.120 0.000 0.000 0.245 141 V C 2.330 178.443 176.094 0.031 0.000 1.044 141 V CA 1.855 64.171 62.300 0.027 0.000 1.036 141 V CB -0.471 31.355 31.823 0.006 0.000 0.664 141 V HN 0.301 nan 8.190 nan 0.000 0.453 142 A N 0.734 123.551 122.820 -0.006 0.000 1.972 142 A HA -0.199 4.121 4.320 0.000 0.000 0.219 142 A C 2.362 179.950 177.584 0.007 0.000 1.169 142 A CA 2.307 54.319 52.037 -0.041 0.000 0.635 142 A CB -0.783 18.116 19.000 -0.170 0.000 0.810 142 A HN 0.630 nan 8.150 nan 0.000 0.446 143 T N -5.090 109.493 114.554 0.049 0.000 3.100 143 T HA 0.417 4.767 4.350 0.000 0.000 0.253 143 T C 1.412 176.173 174.700 0.101 0.000 1.118 143 T CA 1.124 63.270 62.100 0.078 0.000 1.058 143 T CB 0.375 69.312 68.868 0.115 0.000 0.953 143 T HN 1.593 nan 8.240 nan 0.000 0.515 144 G N 1.210 110.092 108.800 0.136 0.000 2.313 144 G HA2 -0.293 3.667 3.960 0.000 0.000 0.215 144 G HA3 -0.293 3.667 3.960 0.000 0.000 0.215 144 G C 0.713 175.791 174.900 0.296 0.000 1.023 144 G CA 0.490 45.725 45.100 0.224 0.000 0.626 144 G HN 0.495 nan 8.290 nan 0.000 0.503 145 E N -0.050 120.265 120.200 0.191 0.000 2.197 145 E HA -0.089 4.261 4.350 0.000 0.000 0.205 145 E C 0.901 177.604 176.600 0.173 0.000 1.029 145 E CA 1.387 57.893 56.400 0.176 0.000 0.828 145 E CB -0.089 29.684 29.700 0.122 0.000 0.737 145 E HN 0.609 nan 8.360 nan 0.000 0.464 146 L N -1.110 120.159 121.223 0.078 0.000 2.333 146 L HA 0.291 4.631 4.340 0.000 0.000 0.263 146 L C 0.833 177.469 176.870 -0.390 0.000 1.014 146 L CA -0.814 53.941 54.840 -0.142 0.000 0.820 146 L CB 1.588 43.605 42.059 -0.069 0.000 1.352 146 L HN -0.226 nan 8.230 nan 0.000 0.421 147 K N 0.737 120.642 120.400 -0.825 0.000 2.005 147 K HA 0.001 4.321 4.320 0.000 0.000 0.206 147 K C 0.043 176.494 176.600 -0.249 0.000 1.044 147 K CA 1.315 57.133 56.287 -0.782 0.000 0.942 147 K CB 0.286 32.267 32.500 -0.865 0.000 0.727 147 K HN 0.833 nan 8.250 nan 0.000 0.439 148 N N -2.144 116.453 118.700 -0.171 0.000 3.204 148 N HA 0.467 5.207 4.740 0.000 0.000 0.285 148 N C -0.765 174.748 175.510 0.005 0.000 1.536 148 N CA -0.813 52.210 53.050 -0.044 0.000 0.832 148 N CB 1.413 39.898 38.487 -0.003 0.000 1.645 148 N HN 0.092 nan 8.380 nan 0.000 0.586 149 G N -1.862 106.977 108.800 0.065 0.000 2.788 149 G HA2 0.705 4.665 3.960 0.000 0.000 0.293 149 G HA3 0.705 4.665 3.960 0.000 0.000 0.293 149 G C -2.115 172.925 174.900 0.233 0.000 1.392 149 G CA -0.842 44.333 45.100 0.124 0.000 0.810 149 G HN 0.601 nan 8.290 nan 0.000 0.508 150 F N 0.204 120.207 119.950 0.087 0.000 2.749 150 F HA 0.557 5.085 4.527 0.001 0.000 0.339 150 F C -0.364 175.517 175.800 0.136 0.000 1.211 150 F CA -0.748 57.320 58.000 0.113 0.000 1.099 150 F CB 1.314 40.395 39.000 0.135 0.000 1.359 150 F HN 0.771 nan 8.300 nan 0.000 0.549 151 A N 5.583 128.416 122.820 0.020 0.000 2.316 151 A HA 0.582 4.902 4.320 0.000 0.000 0.311 151 A C -0.772 176.925 177.584 0.188 0.000 1.339 151 A CA -0.480 51.629 52.037 0.120 0.000 0.960 151 A CB 0.372 19.371 19.000 -0.002 0.000 1.152 151 A HN 0.570 nan 8.150 nan 0.000 0.547 152 V N 5.112 125.303 119.914 0.461 0.000 2.223 152 V HA 0.264 4.384 4.120 0.000 0.000 0.249 152 V C 0.324 176.592 176.094 0.291 0.000 1.233 152 V CA 0.108 62.703 62.300 0.492 0.000 1.131 152 V CB -0.666 31.527 31.823 0.617 0.000 1.298 152 V HN 0.746 nan 8.190 nan 0.000 0.498 153 V N 2.913 122.920 119.914 0.154 0.000 2.914 153 V HA 1.042 5.162 4.120 0.000 0.000 0.314 153 V C -0.614 175.511 176.094 0.051 0.000 1.084 153 V CA -1.159 61.184 62.300 0.072 0.000 0.963 153 V CB 2.393 34.236 31.823 0.034 0.000 1.025 153 V HN 0.852 nan 8.190 nan 0.000 0.432 154 R N 2.388 122.910 120.500 0.037 0.000 2.680 154 R HA 0.863 5.203 4.340 0.000 0.000 0.269 154 R C -3.304 173.021 176.300 0.042 0.000 1.026 154 R CA -1.404 54.722 56.100 0.043 0.000 0.889 154 R CB 1.234 31.567 30.300 0.055 0.000 1.241 154 R HN 0.515 nan 8.270 nan 0.000 0.463 155 P HA 0.288 nan 4.420 nan 0.000 0.275 155 P C -2.360 174.997 177.300 0.095 0.000 1.266 155 P CA -1.277 61.886 63.100 0.105 0.000 0.793 155 P CB -0.323 31.477 31.700 0.166 0.000 1.074 156 P HA 0.057 nan 4.420 nan 0.000 0.271 156 P C 0.472 177.845 177.300 0.121 0.000 1.238 156 P CA 0.338 63.485 63.100 0.078 0.000 0.794 156 P CB 0.218 31.996 31.700 0.130 0.000 0.959 157 G N -1.008 107.850 108.800 0.097 0.000 2.633 157 G HA2 -0.048 3.912 3.960 0.000 0.000 0.198 157 G HA3 -0.048 3.912 3.960 0.000 0.000 0.198 157 G C 1.062 176.069 174.900 0.178 0.000 1.198 157 G CA 0.308 45.495 45.100 0.146 0.000 0.685 157 G HN 0.737 nan 8.290 nan 0.000 0.868 158 H N -1.116 117.918 119.070 -0.060 0.000 2.560 158 H HA 0.077 4.633 4.556 0.001 0.000 0.283 158 H C 1.836 177.056 175.328 -0.179 0.000 1.028 158 H CA 0.922 56.900 56.048 -0.116 0.000 1.221 158 H CB -0.077 29.610 29.762 -0.125 0.000 1.363 158 H HN 0.304 nan 8.280 nan 0.000 0.594 159 H N 1.171 120.287 119.070 0.077 0.000 2.431 159 H HA 0.316 4.872 4.556 -0.001 0.000 0.295 159 H C 1.207 176.474 175.328 -0.102 0.000 1.038 159 H CA 0.577 56.563 56.048 -0.104 0.000 1.360 159 H CB -0.215 29.539 29.762 -0.015 0.000 1.433 159 H HN 0.496 nan 8.280 nan 0.000 0.536 160 A N 2.214 125.080 122.820 0.078 0.000 2.548 160 A HA 0.075 4.395 4.320 0.000 0.000 0.247 160 A C 0.425 178.025 177.584 0.027 0.000 1.067 160 A CA 0.147 52.195 52.037 0.018 0.000 0.757 160 A CB 0.091 19.118 19.000 0.045 0.000 0.996 160 A HN 0.375 nan 8.150 nan 0.000 0.504 161 E N 0.898 121.056 120.200 -0.069 0.000 2.504 161 E HA 0.159 4.509 4.350 0.000 0.000 0.253 161 E C 0.868 177.382 176.600 -0.144 0.000 1.151 161 E CA -0.588 55.735 56.400 -0.129 0.000 0.972 161 E CB 0.693 30.305 29.700 -0.148 0.000 1.247 161 E HN 0.847 nan 8.360 nan 0.000 0.519 162 E N 0.271 120.359 120.200 -0.186 0.000 2.086 162 E HA -0.237 4.113 4.350 0.000 0.000 0.205 162 E C 0.151 176.686 176.600 -0.108 0.000 1.027 162 E CA 1.933 58.229 56.400 -0.174 0.000 0.830 162 E CB 0.078 29.697 29.700 -0.135 0.000 0.751 162 E HN 0.382 nan 8.360 nan 0.000 0.456 163 S N -0.536 115.077 115.700 -0.145 0.000 2.694 163 S HA 0.290 4.760 4.470 0.000 0.000 0.232 163 S C -0.842 173.704 174.600 -0.091 0.000 1.017 163 S CA -0.755 57.364 58.200 -0.135 0.000 1.139 163 S CB 1.283 64.513 63.200 0.050 0.000 1.247 163 S HN 0.027 nan 8.310 nan 0.000 0.452 164 T N 3.881 118.302 114.554 -0.223 0.000 3.143 164 T HA 0.496 4.846 4.350 0.000 0.000 0.312 164 T C -3.340 171.243 174.700 -0.194 0.000 0.986 164 T CA -1.054 60.970 62.100 -0.126 0.000 1.024 164 T CB 2.408 71.209 68.868 -0.111 0.000 1.030 164 T HN 0.065 nan 8.240 nan 0.000 0.448 165 P HA 0.513 nan 4.420 nan 0.000 0.297 165 P C -0.886 176.186 177.300 -0.381 0.000 1.342 165 P CA -0.672 62.179 63.100 -0.415 0.000 0.801 165 P CB 0.549 31.792 31.700 -0.762 0.000 0.920 166 M N -0.369 119.045 119.600 -0.309 0.000 2.618 166 M HA 0.767 5.247 4.480 0.000 0.000 0.281 166 M C 0.314 176.470 176.300 -0.240 0.000 1.267 166 M CA -0.504 54.637 55.300 -0.264 0.000 0.845 166 M CB 1.721 34.214 32.600 -0.179 0.000 1.732 166 M HN 0.341 nan 8.290 nan 0.000 0.461 167 G N 1.051 109.631 108.800 -0.366 0.000 2.273 167 G HA2 -0.253 3.707 3.960 0.000 0.000 0.280 167 G HA3 -0.253 3.707 3.960 0.000 0.000 0.280 167 G C -0.015 174.663 174.900 -0.370 0.000 1.047 167 G CA 0.599 45.390 45.100 -0.515 0.000 0.869 167 G HN 1.333 nan 8.290 nan 0.000 0.502 168 F N -4.393 115.478 119.950 -0.132 0.000 2.871 168 F HA -0.290 4.238 4.527 0.002 0.000 0.326 168 F C 1.286 177.022 175.800 -0.106 0.000 0.675 168 F CA 0.413 58.353 58.000 -0.100 0.000 1.188 168 F CB -2.085 36.920 39.000 0.008 0.000 1.567 168 F HN 0.510 nan 8.300 nan 0.000 0.325 169 C N 0.234 119.494 119.300 -0.067 0.000 2.303 169 C HA 0.502 4.962 4.460 0.000 0.000 0.326 169 C C 1.364 176.147 174.990 -0.345 0.000 1.285 169 C CA -0.365 58.625 59.018 -0.047 0.000 1.675 169 C CB 0.389 28.194 27.740 0.107 0.000 2.289 169 C HN 0.379 nan 8.230 nan 0.000 0.512 170 Y N -0.033 120.121 120.300 -0.243 0.000 2.559 170 Y HA 0.379 4.929 4.550 0.000 0.000 0.279 170 Y C 0.397 175.766 175.900 -0.885 0.000 1.117 170 Y CA 0.447 58.142 58.100 -0.675 0.000 1.263 170 Y CB 0.423 38.356 38.460 -0.877 0.000 1.230 170 Y HN 0.562 nan 8.280 nan 0.000 0.528 171 F N -0.188 119.843 119.950 0.136 0.000 2.585 171 F HA 0.233 4.759 4.527 -0.001 0.000 0.319 171 F C -0.419 175.524 175.800 0.238 0.000 1.165 171 F CA -1.212 56.857 58.000 0.116 0.000 0.949 171 F CB 1.070 40.103 39.000 0.055 0.000 1.218 171 F HN -0.259 nan 8.300 nan 0.000 0.453 172 N N 1.986 121.022 118.700 0.560 0.000 2.410 172 N HA 0.026 4.766 4.740 0.000 0.000 0.281 172 N C 0.789 176.447 175.510 0.246 0.000 1.241 172 N CA -0.092 53.138 53.050 0.300 0.000 0.998 172 N CB 0.574 39.163 38.487 0.171 0.000 1.376 172 N HN 0.602 nan 8.380 nan 0.000 0.490 173 S N 1.583 117.403 115.700 0.198 0.000 2.365 173 S HA -0.175 4.295 4.470 0.000 0.000 0.221 173 S C 1.928 176.598 174.600 0.117 0.000 1.037 173 S CA 1.111 59.397 58.200 0.143 0.000 1.060 173 S CB -0.132 63.124 63.200 0.093 0.000 0.974 173 S HN 0.434 nan 8.310 nan 0.000 0.427 174 V N 2.023 121.990 119.914 0.090 0.000 2.469 174 V HA -0.238 3.882 4.120 0.000 0.000 0.251 174 V C 2.506 178.680 176.094 0.133 0.000 1.064 174 V CA 1.681 64.025 62.300 0.074 0.000 1.066 174 V CB -1.316 30.529 31.823 0.036 0.000 0.667 174 V HN 0.546 nan 8.190 nan 0.000 0.461 175 A N -0.113 122.814 122.820 0.178 0.000 1.841 175 A HA -0.140 4.180 4.320 0.000 0.000 0.214 175 A C 2.379 180.093 177.584 0.216 0.000 1.195 175 A CA 1.914 54.110 52.037 0.264 0.000 0.611 175 A CB -0.815 18.276 19.000 0.151 0.000 0.835 175 A HN 0.295 nan 8.150 nan 0.000 0.443 176 V N 0.286 120.287 119.914 0.144 0.000 2.324 176 V HA -0.328 3.792 4.120 0.000 0.000 0.250 176 V C 3.047 179.236 176.094 0.159 0.000 1.060 176 V CA 2.117 64.494 62.300 0.128 0.000 1.042 176 V CB -1.432 30.465 31.823 0.123 0.000 0.650 176 V HN 0.642 nan 8.190 nan 0.000 0.450 177 A N 0.111 123.027 122.820 0.159 0.000 1.873 177 A HA -0.213 4.107 4.320 0.000 0.000 0.218 177 A C 2.468 180.133 177.584 0.136 0.000 1.193 177 A CA 2.527 54.662 52.037 0.163 0.000 0.629 177 A CB -0.998 18.069 19.000 0.111 0.000 0.826 177 A HN 0.625 nan 8.150 nan 0.000 0.447 178 A N -0.747 122.157 122.820 0.140 0.000 1.940 178 A HA -0.165 4.155 4.320 0.000 0.000 0.219 178 A C 2.100 179.803 177.584 0.199 0.000 1.176 178 A CA 1.894 54.007 52.037 0.126 0.000 0.631 178 A CB -0.373 18.695 19.000 0.114 0.000 0.814 178 A HN 0.383 nan 8.150 nan 0.000 0.446 179 K N -0.208 120.346 120.400 0.258 0.000 2.057 179 K HA -0.043 4.277 4.320 0.000 0.000 0.207 179 K C 1.887 178.581 176.600 0.157 0.000 1.049 179 K CA 1.228 57.633 56.287 0.196 0.000 0.931 179 K CB -0.642 31.920 32.500 0.103 0.000 0.714 179 K HN 0.575 nan 8.250 nan 0.000 0.440 180 L N 0.631 121.968 121.223 0.191 0.000 2.072 180 L HA -0.103 4.237 4.340 0.000 0.000 0.205 180 L C 2.476 179.499 176.870 0.256 0.000 1.079 180 L CA 0.619 55.623 54.840 0.274 0.000 0.752 180 L CB -0.488 41.827 42.059 0.428 0.000 0.906 180 L HN 0.073 nan 8.230 nan 0.000 0.436 181 L N -0.437 120.822 121.223 0.060 0.000 2.021 181 L HA -0.313 4.027 4.340 0.000 0.000 0.215 181 L C 2.807 179.668 176.870 -0.015 0.000 1.074 181 L CA 1.618 56.372 54.840 -0.142 0.000 0.760 181 L CB -0.561 41.386 42.059 -0.187 0.000 0.889 181 L HN 0.421 nan 8.230 nan 0.000 0.433 182 Q N -0.601 119.224 119.800 0.042 0.000 1.975 182 Q HA -0.280 4.060 4.340 0.000 0.000 0.205 182 Q C 2.240 178.277 176.000 0.063 0.000 0.990 182 Q CA 1.848 57.683 55.803 0.052 0.000 0.845 182 Q CB -0.242 28.545 28.738 0.082 0.000 0.913 182 Q HN 0.577 nan 8.270 nan 0.000 0.420 183 Q N 0.115 119.968 119.800 0.088 0.000 2.050 183 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 183 Q C 1.911 177.968 176.000 0.095 0.000 0.980 183 Q CA 1.209 57.061 55.803 0.083 0.000 0.840 183 Q CB 0.001 28.789 28.738 0.083 0.000 0.898 183 Q HN 0.237 nan 8.270 nan 0.000 0.424 184 R N -0.676 119.916 120.500 0.152 0.000 2.312 184 R HA 0.200 4.540 4.340 0.000 0.000 0.205 184 R C 1.055 177.463 176.300 0.181 0.000 0.904 184 R CA 0.188 56.396 56.100 0.180 0.000 1.052 184 R CB 0.657 31.112 30.300 0.259 0.000 1.014 184 R HN 0.149 nan 8.270 nan 0.000 0.503 185 L N -0.319 120.978 121.223 0.123 0.000 3.298 185 L HA 0.211 4.551 4.340 0.000 0.000 0.296 185 L C -0.163 176.721 176.870 0.023 0.000 1.237 185 L CA -0.136 54.741 54.840 0.062 0.000 1.038 185 L CB 0.983 43.041 42.059 -0.001 0.000 1.423 185 L HN -0.034 nan 8.230 nan 0.000 0.605 186 S N 0.763 116.480 115.700 0.029 0.000 3.410 186 S HA -0.138 4.332 4.470 0.000 0.000 0.369 186 S C 0.362 174.960 174.600 -0.002 0.000 0.961 186 S CA 0.146 58.355 58.200 0.015 0.000 1.248 186 S CB -1.324 61.886 63.200 0.015 0.000 0.914 186 S HN 0.178 nan 8.310 nan 0.000 0.497 187 V N 1.645 121.551 119.914 -0.013 0.000 2.555 187 V HA 0.137 4.257 4.120 0.000 0.000 0.286 187 V C 1.342 177.425 176.094 -0.018 0.000 1.044 187 V CA 0.221 62.506 62.300 -0.026 0.000 1.026 187 V CB 1.672 33.466 31.823 -0.048 0.000 0.981 187 V HN 0.584 nan 8.190 nan 0.000 0.480 188 S N 3.231 118.914 115.700 -0.028 0.000 2.458 188 S HA 0.150 4.620 4.470 0.000 0.000 0.223 188 S C 0.540 175.115 174.600 -0.040 0.000 1.019 188 S CA 0.594 58.772 58.200 -0.038 0.000 0.937 188 S CB 0.051 63.218 63.200 -0.056 0.000 0.788 188 S HN 0.717 nan 8.310 nan 0.000 0.511 189 K N 0.913 121.295 120.400 -0.030 0.000 2.565 189 K HA 0.482 4.802 4.320 0.000 0.000 0.249 189 K C -1.617 175.055 176.600 0.120 0.000 0.958 189 K CA -0.095 56.213 56.287 0.036 0.000 0.806 189 K CB 1.968 34.330 32.500 -0.231 0.000 1.194 189 K HN 0.065 nan 8.250 nan 0.000 0.434 190 I N 3.897 124.562 120.570 0.159 0.000 2.406 190 I HA 0.289 4.459 4.170 0.000 0.000 0.290 190 I C -0.877 175.263 176.117 0.037 0.000 0.999 190 I CA -1.201 60.128 61.300 0.049 0.000 1.124 190 I CB 1.546 39.502 38.000 -0.074 0.000 1.289 190 I HN 0.332 nan 8.210 nan 0.000 0.441 191 L N 8.282 129.513 121.223 0.013 0.000 2.282 191 L HA 0.563 4.903 4.340 0.000 0.000 0.288 191 L C -0.808 175.979 176.870 -0.139 0.000 1.033 191 L CA 0.111 54.895 54.840 -0.093 0.000 0.807 191 L CB 0.897 42.927 42.059 -0.048 0.000 1.209 191 L HN 0.419 nan 8.230 nan 0.000 0.423 192 I N 6.353 126.815 120.570 -0.179 0.000 2.405 192 I HA 0.299 4.469 4.170 0.000 0.000 0.280 192 I C -0.728 175.247 176.117 -0.237 0.000 1.027 192 I CA -0.716 60.496 61.300 -0.146 0.000 1.161 192 I CB 1.553 39.541 38.000 -0.020 0.000 1.300 192 I HN 0.284 nan 8.210 nan 0.000 0.463 193 V N 5.143 124.916 119.914 -0.236 0.000 2.465 193 V HA 0.233 4.353 4.120 0.000 0.000 0.279 193 V C 0.022 175.973 176.094 -0.238 0.000 1.045 193 V CA -0.280 61.872 62.300 -0.245 0.000 0.938 193 V CB 1.591 33.307 31.823 -0.179 0.000 0.986 193 V HN 0.627 nan 8.190 nan 0.000 0.467 194 D N 4.923 125.237 120.400 -0.144 0.000 2.408 194 D HA 0.168 4.808 4.640 0.000 0.000 0.261 194 D C 0.050 176.494 176.300 0.241 0.000 1.190 194 D CA -0.566 53.435 54.000 0.003 0.000 0.910 194 D CB 1.007 41.905 40.800 0.163 0.000 1.097 194 D HN 0.659 nan 8.370 nan 0.000 0.522 195 W N 3.101 124.555 121.300 0.257 0.000 3.325 195 W HA 0.335 4.995 4.660 0.000 0.000 0.370 195 W C 0.077 176.822 176.519 0.375 0.000 1.169 195 W CA -1.196 56.389 57.345 0.401 0.000 1.874 195 W CB -1.149 28.626 29.460 0.524 0.000 1.076 195 W HN 0.111 nan 8.180 nan 0.000 0.684 196 D N 0.752 121.466 120.400 0.523 0.000 2.419 196 D HA -0.112 4.528 4.640 0.000 0.000 0.236 196 D C 1.337 177.940 176.300 0.505 0.000 1.165 196 D CA 0.503 54.744 54.000 0.402 0.000 0.882 196 D CB 1.769 42.700 40.800 0.218 0.000 1.201 196 D HN -0.081 nan 8.370 nan 0.000 0.443 197 V N 2.147 122.297 119.914 0.394 0.000 2.515 197 V HA -0.135 3.985 4.120 0.000 0.000 0.250 197 V C 0.358 176.653 176.094 0.335 0.000 1.058 197 V CA 1.704 64.183 62.300 0.299 0.000 1.064 197 V CB -0.680 31.157 31.823 0.024 0.000 0.675 197 V HN 0.561 nan 8.190 nan 0.000 0.461 198 H N -1.020 118.417 119.070 0.613 0.000 2.508 198 H HA 0.338 4.894 4.556 -0.000 0.000 0.358 198 H C 0.257 175.896 175.328 0.518 0.000 1.212 198 H CA -0.224 56.210 56.048 0.644 0.000 1.356 198 H CB 0.253 30.456 29.762 0.735 0.000 1.525 198 H HN 0.405 nan 8.280 nan 0.000 0.578 199 H N 0.265 119.509 119.070 0.290 0.000 2.683 199 H HA 0.126 4.681 4.556 -0.001 0.000 0.339 199 H C 0.292 175.532 175.328 -0.147 0.000 1.081 199 H CA -0.588 55.410 56.048 -0.083 0.000 1.432 199 H CB 0.566 30.116 29.762 -0.353 0.000 1.462 199 H HN 0.886 nan 8.280 nan 0.000 0.557 200 G N 4.893 113.470 108.800 -0.371 0.000 3.209 200 G HA2 -0.114 3.846 3.960 0.000 0.000 0.274 200 G HA3 -0.114 3.846 3.960 0.000 0.000 0.274 200 G C 1.088 175.535 174.900 -0.754 0.000 0.850 200 G CA -0.446 44.284 45.100 -0.617 0.000 1.907 200 G HN 0.849 nan 8.290 nan 0.000 0.591 201 N N 1.465 119.688 118.700 -0.794 0.000 2.149 201 N HA -0.135 4.605 4.740 0.000 0.000 0.188 201 N C 2.080 177.362 175.510 -0.379 0.000 1.019 201 N CA 1.514 54.204 53.050 -0.601 0.000 0.857 201 N CB -0.579 37.692 38.487 -0.359 0.000 0.997 201 N HN 0.312 nan 8.380 nan 0.000 0.426 202 G N 0.525 109.149 108.800 -0.294 0.000 2.421 202 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 202 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 202 G C 1.500 176.263 174.900 -0.229 0.000 1.171 202 G CA 1.669 46.646 45.100 -0.206 0.000 0.775 202 G HN 0.439 nan 8.290 nan 0.000 0.543 203 T N 0.271 114.678 114.554 -0.246 0.000 2.821 203 T HA -0.106 4.244 4.350 0.000 0.000 0.267 203 T C 2.257 176.681 174.700 -0.460 0.000 1.046 203 T CA 1.502 63.462 62.100 -0.232 0.000 1.139 203 T CB -0.188 68.601 68.868 -0.132 0.000 0.871 203 T HN 0.459 nan 8.240 nan 0.000 0.454 204 Q N 0.997 120.381 119.800 -0.692 0.000 2.030 204 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 204 Q C 2.480 178.424 176.000 -0.094 0.000 0.986 204 Q CA 1.596 57.131 55.803 -0.446 0.000 0.843 204 Q CB -0.180 28.448 28.738 -0.183 0.000 0.904 204 Q HN 0.559 nan 8.270 nan 0.000 0.420 205 Q N -0.491 119.205 119.800 -0.172 0.000 2.096 205 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 205 Q C 1.993 177.906 176.000 -0.146 0.000 0.982 205 Q CA 1.476 57.189 55.803 -0.150 0.000 0.850 205 Q CB -0.277 28.339 28.738 -0.203 0.000 0.901 205 Q HN 0.528 nan 8.270 nan 0.000 0.422 206 A N 0.083 122.752 122.820 -0.252 0.000 1.917 206 A HA -0.173 4.147 4.320 0.000 0.000 0.219 206 A C 1.090 178.304 177.584 -0.617 0.000 1.182 206 A CA 1.528 53.258 52.037 -0.512 0.000 0.633 206 A CB -0.530 18.037 19.000 -0.722 0.000 0.819 206 A HN 0.477 nan 8.150 nan 0.000 0.448 207 F N -3.352 116.569 119.950 -0.048 0.000 2.791 207 F HA 0.289 4.817 4.527 0.001 0.000 0.308 207 F C 0.968 176.788 175.800 0.032 0.000 1.138 207 F CA -0.720 57.272 58.000 -0.012 0.000 1.294 207 F CB -0.192 38.798 39.000 -0.016 0.000 0.975 207 F HN 0.274 nan 8.300 nan 0.000 0.512 208 Y N 0.818 121.145 120.300 0.044 0.000 2.639 208 Y HA -0.178 4.371 4.550 -0.002 0.000 0.297 208 Y C 2.175 178.105 175.900 0.049 0.000 1.151 208 Y CA 1.306 59.433 58.100 0.044 0.000 1.335 208 Y CB 0.220 38.678 38.460 -0.003 0.000 0.994 208 Y HN 0.202 nan 8.280 nan 0.000 0.548 209 S N -2.437 113.313 115.700 0.082 0.000 2.666 209 S HA 0.088 4.558 4.470 0.000 0.000 0.239 209 S C -0.178 174.427 174.600 0.008 0.000 1.031 209 S CA -0.361 57.854 58.200 0.026 0.000 1.015 209 S CB 0.183 63.408 63.200 0.041 0.000 0.981 209 S HN 0.261 nan 8.310 nan 0.000 0.547 210 D N 3.343 123.771 120.400 0.046 0.000 2.412 210 D HA 0.363 5.003 4.640 0.000 0.000 0.224 210 D C -1.789 174.473 176.300 -0.063 0.000 1.093 210 D CA -2.238 51.780 54.000 0.030 0.000 0.850 210 D CB 1.955 42.847 40.800 0.154 0.000 1.046 210 D HN 0.077 nan 8.370 nan 0.000 0.507 211 P HA -0.073 nan 4.420 nan 0.000 0.242 211 P C 1.010 177.973 177.300 -0.562 0.000 1.197 211 P CA 0.370 63.028 63.100 -0.736 0.000 0.765 211 P CB 0.195 31.299 31.700 -0.994 0.000 0.936 212 S N -1.156 114.431 115.700 -0.189 0.000 2.496 212 S HA 0.031 4.501 4.470 0.000 0.000 0.224 212 S C 0.828 175.497 174.600 0.115 0.000 0.996 212 S CA 0.109 58.299 58.200 -0.017 0.000 0.927 212 S CB -0.640 62.552 63.200 -0.013 0.000 0.774 212 S HN -0.062 nan 8.310 nan 0.000 0.524 213 V N 3.461 123.373 119.914 -0.004 0.000 2.275 213 V HA 0.426 4.546 4.120 0.000 0.000 0.272 213 V C -0.427 175.567 176.094 -0.165 0.000 1.028 213 V CA -0.840 61.372 62.300 -0.147 0.000 0.810 213 V CB 0.862 32.353 31.823 -0.552 0.000 1.043 213 V HN 0.529 nan 8.190 nan 0.000 0.453 214 L N 6.665 127.693 121.223 -0.324 0.000 2.565 214 L HA 0.260 4.600 4.340 0.000 0.000 0.275 214 L C -0.626 176.094 176.870 -0.249 0.000 1.137 214 L CA 0.305 54.878 54.840 -0.444 0.000 0.915 214 L CB -0.361 40.968 42.059 -1.217 0.000 1.232 214 L HN 0.599 nan 8.230 nan 0.000 0.473 215 Y N 6.621 126.803 120.300 -0.196 0.000 2.326 215 Y HA 0.627 5.178 4.550 0.002 0.000 0.337 215 Y C -0.477 175.354 175.900 -0.115 0.000 1.023 215 Y CA -0.670 57.352 58.100 -0.130 0.000 1.143 215 Y CB 0.890 39.341 38.460 -0.015 0.000 1.183 215 Y HN 0.647 nan 8.280 nan 0.000 0.485 216 M N 5.133 124.276 119.600 -0.762 0.000 2.457 216 M HA 0.389 4.869 4.480 0.000 0.000 0.300 216 M C -1.028 174.875 176.300 -0.662 0.000 1.141 216 M CA -0.904 54.036 55.300 -0.599 0.000 0.901 216 M CB 2.327 34.669 32.600 -0.429 0.000 1.687 216 M HN 0.546 nan 8.290 nan 0.000 0.449 217 S N 2.953 118.471 115.700 -0.304 0.000 2.776 217 S HA 0.623 5.093 4.470 0.000 0.000 0.284 217 S C -1.571 173.126 174.600 0.162 0.000 1.160 217 S CA -0.685 57.532 58.200 0.028 0.000 1.051 217 S CB 0.627 64.030 63.200 0.339 0.000 1.037 217 S HN 0.601 nan 8.310 nan 0.000 0.485 218 L N 7.997 129.363 121.223 0.238 0.000 2.278 218 L HA 0.573 4.913 4.340 0.000 0.000 0.287 218 L C 0.600 177.745 176.870 0.458 0.000 1.072 218 L CA -0.008 54.956 54.840 0.206 0.000 0.819 218 L CB 0.417 42.710 42.059 0.390 0.000 1.176 218 L HN 0.721 nan 8.230 nan 0.000 0.435 219 H N 2.032 121.317 119.070 0.359 0.000 3.008 219 H HA 0.473 5.029 4.556 0.000 0.000 0.354 219 H C -1.076 174.566 175.328 0.523 0.000 1.252 219 H CA -1.251 55.076 56.048 0.465 0.000 1.117 219 H CB 1.390 31.390 29.762 0.397 0.000 1.857 219 H HN 0.469 nan 8.280 nan 0.000 0.547 220 R N 1.162 121.973 120.500 0.519 0.000 2.267 220 R HA 0.128 4.468 4.340 0.000 0.000 0.319 220 R C -0.654 175.882 176.300 0.392 0.000 1.067 220 R CA -0.066 56.177 56.100 0.238 0.000 0.936 220 R CB 0.277 30.208 30.300 -0.615 0.000 1.006 220 R HN 0.758 nan 8.270 nan 0.000 0.452 221 Y N 2.834 123.288 120.300 0.256 0.000 2.678 221 Y HA 0.089 4.638 4.550 -0.001 0.000 0.274 221 Y C -0.048 175.972 175.900 0.200 0.000 1.114 221 Y CA -0.018 58.259 58.100 0.294 0.000 1.274 221 Y CB 0.898 39.517 38.460 0.264 0.000 1.438 221 Y HN 0.720 nan 8.280 nan 0.000 0.493 222 D N 2.525 122.947 120.400 0.037 0.000 2.723 222 D HA -0.207 4.433 4.640 0.000 0.000 0.236 222 D C -1.056 175.084 176.300 -0.265 0.000 1.138 222 D CA 1.686 55.647 54.000 -0.065 0.000 0.676 222 D CB -1.572 39.224 40.800 -0.007 0.000 1.069 222 D HN 0.540 nan 8.370 nan 0.000 0.430 223 D N -0.954 119.125 120.400 -0.534 0.000 2.735 223 D HA -0.125 4.515 4.640 0.000 0.000 0.235 223 D C 1.250 177.183 176.300 -0.612 0.000 1.175 223 D CA 1.885 55.533 54.000 -0.587 0.000 0.683 223 D CB -1.352 39.352 40.800 -0.160 0.000 1.008 223 D HN 0.820 nan 8.370 nan 0.000 0.416 224 G N 0.720 108.849 108.800 -1.118 0.000 2.225 224 G HA2 -0.367 3.593 3.960 0.000 0.000 0.267 224 G HA3 -0.367 3.593 3.960 0.000 0.000 0.267 224 G C 0.584 175.413 174.900 -0.118 0.000 1.024 224 G CA 0.315 45.185 45.100 -0.383 0.000 0.784 224 G HN 0.510 nan 8.290 nan 0.000 0.507 225 N N -0.728 117.923 118.700 -0.082 0.000 2.328 225 N HA 0.380 5.120 4.740 0.000 0.000 0.247 225 N C -0.625 175.017 175.510 0.220 0.000 1.165 225 N CA 0.084 53.165 53.050 0.052 0.000 0.873 225 N CB 0.376 38.883 38.487 0.033 0.000 1.125 225 N HN 0.393 nan 8.380 nan 0.000 0.513 226 F N -0.202 119.776 119.950 0.046 0.000 2.664 226 F HA 0.417 4.944 4.527 -0.001 0.000 0.317 226 F C -0.999 174.925 175.800 0.206 0.000 1.108 226 F CA -1.448 56.638 58.000 0.143 0.000 0.957 226 F CB 1.102 40.200 39.000 0.162 0.000 1.365 226 F HN -0.180 nan 8.300 nan 0.000 0.475 227 F N 5.441 125.099 119.950 -0.487 0.000 2.443 227 F HA 0.378 4.906 4.527 0.002 0.000 0.353 227 F C -1.619 174.270 175.800 0.149 0.000 1.101 227 F CA -1.878 55.993 58.000 -0.215 0.000 1.226 227 F CB 1.051 39.828 39.000 -0.371 0.000 1.140 227 F HN 0.229 nan 8.300 nan 0.000 0.557 228 P HA 0.209 nan 4.420 nan 0.000 0.251 228 P C 0.719 177.778 177.300 -0.403 0.000 1.223 228 P CA 1.340 63.677 63.100 -1.272 0.000 0.796 228 P CB 0.660 31.584 31.700 -1.292 0.000 1.068 229 G N -0.457 108.300 108.800 -0.073 0.000 2.352 229 G HA2 -0.210 3.750 3.960 0.000 0.000 0.204 229 G HA3 -0.210 3.750 3.960 0.000 0.000 0.204 229 G C 0.484 175.488 174.900 0.174 0.000 1.004 229 G CA 0.189 45.325 45.100 0.060 0.000 0.648 229 G HN 0.555 nan 8.290 nan 0.000 0.491 230 S N 0.023 115.796 115.700 0.121 0.000 2.641 230 S HA 0.568 5.038 4.470 0.000 0.000 0.261 230 S C 1.401 175.982 174.600 -0.032 0.000 1.257 230 S CA 0.872 59.159 58.200 0.146 0.000 0.983 230 S CB 1.463 64.778 63.200 0.192 0.000 0.990 230 S HN 2.322 nan 8.310 nan 0.000 0.572 231 G N -1.103 107.463 108.800 -0.389 0.000 2.141 231 G HA2 0.212 4.172 3.960 0.000 0.000 0.195 231 G HA3 0.212 4.172 3.960 0.000 0.000 0.195 231 G C 0.145 174.575 174.900 -0.784 0.000 1.012 231 G CA -0.265 44.201 45.100 -1.056 0.000 0.696 231 G HN 1.402 nan 8.290 nan 0.000 0.508 232 A N 0.249 122.682 122.820 -0.644 0.000 2.498 232 A HA 0.628 4.948 4.320 0.000 0.000 0.239 232 A C -0.061 177.358 177.584 -0.276 0.000 1.068 232 A CA 0.002 51.676 52.037 -0.606 0.000 0.766 232 A CB 0.464 19.401 19.000 -0.105 0.000 1.003 232 A HN 0.119 nan 8.150 nan 0.000 0.497 233 P HA -0.176 nan 4.420 nan 0.000 0.218 233 P C 1.030 178.347 177.300 0.029 0.000 1.148 233 P CA 1.564 64.631 63.100 -0.055 0.000 0.822 233 P CB 0.111 31.784 31.700 -0.046 0.000 0.784 234 D N 0.757 121.167 120.400 0.017 0.000 2.133 234 D HA -0.199 4.441 4.640 0.000 0.000 0.195 234 D C 0.258 176.601 176.300 0.071 0.000 0.997 234 D CA 1.013 55.037 54.000 0.041 0.000 0.840 234 D CB -0.896 39.933 40.800 0.048 0.000 0.947 234 D HN 0.176 nan 8.370 nan 0.000 0.452 235 E N -0.650 119.604 120.200 0.091 0.000 2.406 235 E HA 0.154 4.504 4.350 0.000 0.000 0.258 235 E C 0.572 177.298 176.600 0.210 0.000 1.043 235 E CA 0.094 56.610 56.400 0.193 0.000 0.929 235 E CB 1.125 30.946 29.700 0.201 0.000 0.969 235 E HN 0.314 nan 8.360 nan 0.000 0.462 236 V N 0.689 120.688 119.914 0.142 0.000 3.330 236 V HA 0.535 4.655 4.120 0.000 0.000 0.309 236 V C 0.673 176.676 176.094 -0.151 0.000 1.481 236 V CA 0.096 62.421 62.300 0.041 0.000 1.068 236 V CB -0.211 31.545 31.823 -0.112 0.000 0.935 236 V HN 0.779 nan 8.190 nan 0.000 0.453 237 G N -0.278 108.245 108.800 -0.461 0.000 2.498 237 G HA2 0.267 4.227 3.960 0.000 0.000 0.651 237 G HA3 0.267 4.227 3.960 0.000 0.000 0.651 237 G C -0.511 173.968 174.900 -0.702 0.000 1.284 237 G CA 0.084 44.567 45.100 -1.028 0.000 0.950 237 G HN 0.946 nan 8.290 nan 0.000 0.511 238 T N -1.385 112.889 114.554 -0.468 0.000 2.792 238 T HA 0.760 5.110 4.350 0.000 0.000 0.303 238 T C 1.201 175.872 174.700 -0.050 0.000 1.310 238 T CA 1.731 63.774 62.100 -0.096 0.000 1.007 238 T CB 0.907 69.862 68.868 0.146 0.000 1.335 238 T HN 2.825 nan 8.240 nan 0.000 0.504 239 G N 2.910 111.707 108.800 -0.004 0.000 2.634 239 G HA2 -0.228 3.732 3.960 0.000 0.000 0.309 239 G HA3 -0.228 3.732 3.960 0.000 0.000 0.309 239 G C -1.555 173.340 174.900 -0.008 0.000 1.265 239 G CA 0.557 45.657 45.100 0.001 0.000 0.998 239 G HN 0.720 nan 8.290 nan 0.000 0.551 240 P HA 0.111 nan 4.420 nan 0.000 0.220 240 P C 1.504 178.805 177.300 0.001 0.000 1.148 240 P CA 2.024 65.118 63.100 -0.010 0.000 0.803 240 P CB -0.366 31.315 31.700 -0.032 0.000 0.782 241 G N -0.425 108.368 108.800 -0.012 0.000 3.440 241 G HA2 0.186 4.146 3.960 0.000 0.000 0.263 241 G HA3 0.186 4.146 3.960 0.000 0.000 0.263 241 G C 0.086 175.041 174.900 0.092 0.000 1.236 241 G CA -0.139 44.986 45.100 0.042 0.000 0.927 241 G HN 0.103 nan 8.290 nan 0.000 0.530 242 V N 0.485 120.396 119.914 -0.006 0.000 2.572 242 V HA 0.490 4.610 4.120 0.000 0.000 0.291 242 V C 1.598 177.421 176.094 -0.451 0.000 1.039 242 V CA 1.441 63.587 62.300 -0.257 0.000 1.055 242 V CB 0.847 32.479 31.823 -0.319 0.000 0.969 242 V HN 0.710 nan 8.190 nan 0.000 0.482 243 G N 4.415 112.819 108.800 -0.661 0.000 2.258 243 G HA2 -0.281 3.679 3.960 0.000 0.000 0.233 243 G HA3 -0.281 3.679 3.960 0.000 0.000 0.233 243 G C 0.297 175.161 174.900 -0.059 0.000 1.006 243 G CA 0.364 45.113 45.100 -0.586 0.000 0.620 243 G HN 0.636 nan 8.290 nan 0.000 0.511 244 F N 1.716 121.730 119.950 0.106 0.000 2.645 244 F HA 0.417 4.943 4.527 -0.002 0.000 0.300 244 F C 0.998 176.827 175.800 0.048 0.000 1.115 244 F CA -0.125 57.973 58.000 0.163 0.000 1.355 244 F CB 0.541 39.589 39.000 0.080 0.000 1.026 244 F HN 0.145 nan 8.300 nan 0.000 0.536 245 N N 1.151 119.960 118.700 0.183 0.000 2.491 245 N HA 0.308 5.048 4.740 0.000 0.000 0.274 245 N C -1.716 173.889 175.510 0.159 0.000 1.023 245 N CA 0.016 53.174 53.050 0.179 0.000 0.902 245 N CB 1.838 40.403 38.487 0.131 0.000 1.267 245 N HN -0.171 nan 8.380 nan 0.000 0.503 246 V N 3.856 123.747 119.914 -0.038 0.000 2.350 246 V HA 0.325 4.445 4.120 0.000 0.000 0.285 246 V C -0.003 176.029 176.094 -0.104 0.000 1.014 246 V CA -0.858 61.280 62.300 -0.270 0.000 0.831 246 V CB 0.831 32.249 31.823 -0.675 0.000 1.000 246 V HN 0.567 nan 8.190 nan 0.000 0.433 247 N N 4.483 123.194 118.700 0.017 0.000 2.521 247 N HA 0.280 5.020 4.740 0.000 0.000 0.236 247 N C -0.006 175.394 175.510 -0.182 0.000 1.067 247 N CA -0.641 52.422 53.050 0.023 0.000 0.939 247 N CB 0.760 39.275 38.487 0.047 0.000 1.201 247 N HN 0.599 nan 8.380 nan 0.000 0.511 248 M N 3.681 123.102 119.600 -0.299 0.000 3.070 248 M HA 0.195 4.675 4.480 0.000 0.000 0.275 248 M C -0.660 175.152 176.300 -0.813 0.000 1.510 248 M CA -0.587 54.418 55.300 -0.493 0.000 1.608 248 M CB -0.712 31.623 32.600 -0.442 0.000 1.266 248 M HN 0.371 nan 8.290 nan 0.000 0.514 249 A N 5.088 127.487 122.820 -0.702 0.000 2.253 249 A HA 0.572 4.892 4.320 0.000 0.000 0.316 249 A C -0.944 176.423 177.584 -0.362 0.000 1.327 249 A CA -0.560 51.072 52.037 -0.675 0.000 0.917 249 A CB -0.114 18.644 19.000 -0.405 0.000 1.162 249 A HN 0.697 nan 8.150 nan 0.000 0.535 250 F N 2.287 122.197 119.950 -0.068 0.000 2.472 250 F HA 0.345 4.872 4.527 0.001 0.000 0.364 250 F C 0.920 176.801 175.800 0.136 0.000 1.090 250 F CA 0.710 58.730 58.000 0.033 0.000 1.188 250 F CB 1.400 40.444 39.000 0.073 0.000 1.105 250 F HN 0.499 nan 8.300 nan 0.000 0.536 251 T N 1.178 115.902 114.554 0.283 0.000 2.887 251 T HA 0.631 4.981 4.350 0.000 0.000 0.288 251 T C 0.544 175.331 174.700 0.145 0.000 1.021 251 T CA -0.296 61.920 62.100 0.194 0.000 1.000 251 T CB 1.747 70.710 68.868 0.158 0.000 1.034 251 T HN 0.849 nan 8.240 nan 0.000 0.467 252 G N 0.386 109.245 108.800 0.098 0.000 2.183 252 G HA2 0.341 4.301 3.960 0.000 0.000 0.168 252 G HA3 0.341 4.301 3.960 0.000 0.000 0.168 252 G C 0.681 175.620 174.900 0.065 0.000 1.008 252 G CA 0.176 45.318 45.100 0.071 0.000 0.677 252 G HN 1.686 nan 8.290 nan 0.000 0.498 253 G N -0.361 108.485 108.800 0.076 0.000 2.569 253 G HA2 -0.116 3.844 3.960 0.000 0.000 0.259 253 G HA3 -0.116 3.844 3.960 0.000 0.000 0.259 253 G C 0.345 175.301 174.900 0.094 0.000 1.263 253 G CA 0.127 45.268 45.100 0.068 0.000 0.928 253 G HN 1.258 nan 8.290 nan 0.000 0.572 254 L N 0.711 121.981 121.223 0.077 0.000 3.048 254 L HA 0.451 4.791 4.340 0.000 0.000 0.234 254 L C -0.038 176.860 176.870 0.048 0.000 1.318 254 L CA 0.051 54.943 54.840 0.086 0.000 1.109 254 L CB 0.589 42.701 42.059 0.088 0.000 1.480 254 L HN 0.471 nan 8.230 nan 0.000 0.495 255 D N 1.348 121.766 120.400 0.031 0.000 2.613 255 D HA 0.255 4.895 4.640 0.000 0.000 0.312 255 D C -2.231 174.068 176.300 -0.002 0.000 1.202 255 D CA -1.288 52.721 54.000 0.016 0.000 0.825 255 D CB 1.331 42.143 40.800 0.020 0.000 1.113 255 D HN 0.052 nan 8.370 nan 0.000 0.502 256 P HA 0.482 nan 4.420 nan 0.000 0.297 256 P C -2.809 174.477 177.300 -0.024 0.000 1.307 256 P CA -1.731 61.359 63.100 -0.017 0.000 0.773 256 P CB 0.059 31.739 31.700 -0.034 0.000 1.265 257 P HA 0.133 nan 4.420 nan 0.000 0.268 257 P C 0.025 177.206 177.300 -0.198 0.000 1.204 257 P CA 0.306 63.415 63.100 0.014 0.000 0.768 257 P CB 0.023 31.777 31.700 0.090 0.000 0.842 258 M N 2.289 121.536 119.600 -0.588 0.000 2.238 258 M HA 0.308 4.788 4.480 0.000 0.000 0.350 258 M C 1.029 177.027 176.300 -0.503 0.000 1.321 258 M CA 0.618 55.421 55.300 -0.827 0.000 1.097 258 M CB -0.390 31.196 32.600 -1.691 0.000 1.713 258 M HN 0.479 nan 8.290 nan 0.000 0.455 259 G N 2.003 110.618 108.800 -0.308 0.000 3.251 259 G HA2 0.398 4.358 3.960 0.000 0.000 0.248 259 G HA3 0.398 4.358 3.960 0.000 0.000 0.248 259 G C 0.176 174.973 174.900 -0.172 0.000 1.320 259 G CA -0.419 44.558 45.100 -0.204 0.000 0.982 259 G HN 0.559 nan 8.290 nan 0.000 0.575 260 D N 0.195 120.484 120.400 -0.185 0.000 2.103 260 D HA -0.175 4.465 4.640 0.000 0.000 0.190 260 D C 2.762 178.971 176.300 -0.152 0.000 0.997 260 D CA 1.885 55.759 54.000 -0.211 0.000 0.833 260 D CB -0.621 40.046 40.800 -0.222 0.000 0.961 260 D HN 0.370 nan 8.370 nan 0.000 0.447 261 A N 0.986 123.725 122.820 -0.135 0.000 1.917 261 A HA -0.265 4.055 4.320 0.000 0.000 0.219 261 A C 2.124 179.666 177.584 -0.071 0.000 1.182 261 A CA 2.088 54.062 52.037 -0.104 0.000 0.633 261 A CB -0.603 18.340 19.000 -0.096 0.000 0.819 261 A HN 0.138 nan 8.150 nan 0.000 0.448 262 E N -1.213 118.937 120.200 -0.084 0.000 2.051 262 E HA -0.158 4.192 4.350 0.000 0.000 0.192 262 E C 1.775 178.369 176.600 -0.011 0.000 0.991 262 E CA 1.636 57.984 56.400 -0.088 0.000 0.799 262 E CB -0.458 29.089 29.700 -0.254 0.000 0.748 262 E HN 0.800 nan 8.360 nan 0.000 0.449 263 Y N 0.141 120.356 120.300 -0.143 0.000 2.220 263 Y HA -0.088 4.462 4.550 0.000 0.000 0.291 263 Y C 2.083 177.938 175.900 -0.075 0.000 1.129 263 Y CA 0.802 58.866 58.100 -0.059 0.000 1.161 263 Y CB -0.065 38.259 38.460 -0.226 0.000 0.997 263 Y HN -0.012 nan 8.280 nan 0.000 0.522 264 L N -0.892 120.322 121.223 -0.014 0.000 2.079 264 L HA -0.299 4.041 4.340 0.000 0.000 0.210 264 L C 2.659 179.553 176.870 0.039 0.000 1.081 264 L CA 1.097 55.905 54.840 -0.052 0.000 0.752 264 L CB -0.743 41.243 42.059 -0.121 0.000 0.896 264 L HN 0.261 nan 8.230 nan 0.000 0.433 265 A N -0.014 122.821 122.820 0.025 0.000 1.865 265 A HA -0.232 4.088 4.320 0.000 0.000 0.217 265 A C 2.545 180.167 177.584 0.064 0.000 1.191 265 A CA 1.874 53.931 52.037 0.033 0.000 0.623 265 A CB -0.912 18.096 19.000 0.012 0.000 0.826 265 A HN 0.410 nan 8.150 nan 0.000 0.444 266 A N -1.375 121.491 122.820 0.077 0.000 1.948 266 A HA -0.117 4.203 4.320 0.000 0.000 0.220 266 A C 1.982 179.645 177.584 0.130 0.000 1.177 266 A CA 1.872 53.942 52.037 0.055 0.000 0.636 266 A CB -0.754 18.256 19.000 0.017 0.000 0.815 266 A HN 0.463 nan 8.150 nan 0.000 0.449 267 F N -0.360 119.576 119.950 -0.024 0.000 2.075 267 F HA -0.093 4.434 4.527 0.000 0.000 0.297 267 F C 2.438 178.225 175.800 -0.021 0.000 1.113 267 F CA 1.579 59.576 58.000 -0.005 0.000 1.218 267 F CB -0.655 38.369 39.000 0.040 0.000 0.984 267 F HN 0.232 nan 8.300 nan 0.000 0.472 268 R N -0.168 120.439 120.500 0.178 0.000 2.117 268 R HA -0.193 4.147 4.340 0.000 0.000 0.243 268 R C 1.919 178.227 176.300 0.015 0.000 1.143 268 R CA 2.275 58.423 56.100 0.081 0.000 0.968 268 R CB -0.443 29.896 30.300 0.065 0.000 0.863 268 R HN 0.455 nan 8.270 nan 0.000 0.444 269 T N -4.165 110.386 114.554 -0.005 0.000 3.015 269 T HA 0.177 4.527 4.350 0.000 0.000 0.250 269 T C 1.468 176.115 174.700 -0.087 0.000 1.057 269 T CA 0.353 62.431 62.100 -0.038 0.000 1.066 269 T CB 0.729 69.579 68.868 -0.031 0.000 0.959 269 T HN 0.066 nan 8.240 nan 0.000 0.488 270 V N 0.050 119.886 119.914 -0.129 0.000 3.278 270 V HA 0.164 4.284 4.120 0.000 0.000 0.215 270 V C 2.492 178.404 176.094 -0.303 0.000 1.287 270 V CA 0.253 62.425 62.300 -0.213 0.000 1.302 270 V CB 0.068 31.756 31.823 -0.225 0.000 1.228 270 V HN 0.214 nan 8.190 nan 0.000 0.523 271 V N 0.672 120.384 119.914 -0.337 0.000 2.219 271 V HA -0.327 3.793 4.120 0.000 0.000 0.248 271 V C 2.554 178.382 176.094 -0.443 0.000 1.053 271 V CA 2.525 64.533 62.300 -0.487 0.000 1.009 271 V CB -0.619 30.695 31.823 -0.848 0.000 0.636 271 V HN 0.401 nan 8.190 nan 0.000 0.445 272 M N -1.066 118.307 119.600 -0.379 0.000 2.156 272 M HA -0.020 4.460 4.480 0.000 0.000 0.264 272 M C 0.186 176.387 176.300 -0.166 0.000 1.067 272 M CA 1.769 56.923 55.300 -0.243 0.000 1.131 272 M CB -2.453 30.067 32.600 -0.134 0.000 1.368 272 M HN 0.265 nan 8.290 nan 0.000 0.416 273 P HA -0.141 nan 4.420 nan 0.000 0.215 273 P C 1.785 178.991 177.300 -0.156 0.000 1.163 273 P CA 1.468 64.500 63.100 -0.114 0.000 0.894 273 P CB -0.161 31.475 31.700 -0.106 0.000 0.791 274 I N -1.153 119.224 120.570 -0.321 0.000 2.286 274 I HA -0.193 3.977 4.170 0.000 0.000 0.245 274 I C 2.341 178.213 176.117 -0.408 0.000 1.104 274 I CA 1.286 62.240 61.300 -0.577 0.000 1.397 274 I CB -0.757 36.622 38.000 -1.035 0.000 1.072 274 I HN -0.103 nan 8.210 nan 0.000 0.417 275 A N 0.210 122.849 122.820 -0.303 0.000 1.902 275 A HA -0.179 4.141 4.320 0.000 0.000 0.217 275 A C 2.487 180.093 177.584 0.037 0.000 1.181 275 A CA 2.161 54.118 52.037 -0.133 0.000 0.623 275 A CB -0.634 18.261 19.000 -0.176 0.000 0.818 275 A HN 0.379 nan 8.150 nan 0.000 0.443 276 S N -0.722 114.975 115.700 -0.005 0.000 2.355 276 S HA -0.152 4.318 4.470 0.000 0.000 0.222 276 S C 1.946 176.598 174.600 0.085 0.000 1.031 276 S CA 1.308 59.530 58.200 0.037 0.000 0.993 276 S CB -0.310 62.897 63.200 0.012 0.000 0.859 276 S HN 0.767 nan 8.310 nan 0.000 0.453 277 E N 0.711 120.976 120.200 0.109 0.000 2.033 277 E HA -0.248 4.102 4.350 0.000 0.000 0.199 277 E C 1.869 178.633 176.600 0.273 0.000 1.011 277 E CA 1.517 58.033 56.400 0.194 0.000 0.815 277 E CB -0.342 29.527 29.700 0.282 0.000 0.755 277 E HN 0.461 nan 8.360 nan 0.000 0.451 278 F N 1.059 121.140 119.950 0.218 0.000 2.126 278 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 278 F C 0.786 176.672 175.800 0.145 0.000 1.096 278 F CA 1.580 59.748 58.000 0.281 0.000 1.255 278 F CB -0.346 38.803 39.000 0.249 0.000 0.997 278 F HN 0.175 nan 8.300 nan 0.000 0.479 279 A N -0.836 122.077 122.820 0.156 0.000 1.848 279 A HA 0.078 4.398 4.320 0.000 0.000 0.241 279 A C -2.012 175.529 177.584 -0.072 0.000 1.341 279 A CA 0.302 52.354 52.037 0.025 0.000 0.706 279 A CB -2.601 16.388 19.000 -0.017 0.000 1.189 279 A HN 0.652 nan 8.150 nan 0.000 0.259 280 P HA 0.581 nan 4.420 nan 0.000 0.283 280 P C 0.623 177.937 177.300 0.023 0.000 1.278 280 P CA 0.232 63.379 63.100 0.077 0.000 0.834 280 P CB 0.813 nan 31.700 nan 0.000 1.150 281 D N -1.416 118.989 120.400 0.010 0.000 2.240 281 D HA 0.080 4.720 4.640 0.000 0.000 0.206 281 D C 0.464 176.765 176.300 0.001 0.000 0.963 281 D CA 1.491 55.489 54.000 -0.004 0.000 0.863 281 D CB 0.658 41.445 40.800 -0.021 0.000 0.973 281 D HN 0.144 nan 8.370 nan 0.000 0.501 282 V N 1.353 121.269 119.914 0.003 0.000 2.686 282 V HA 0.287 4.407 4.120 0.000 0.000 0.306 282 V C -0.233 175.854 176.094 -0.012 0.000 1.065 282 V CA -0.947 61.343 62.300 -0.015 0.000 0.894 282 V CB 2.836 34.628 31.823 -0.052 0.000 1.004 282 V HN -0.273 nan 8.190 nan 0.000 0.424 283 V N 5.659 125.562 119.914 -0.019 0.000 2.370 283 V HA 0.472 4.592 4.120 0.000 0.000 0.279 283 V C -0.246 175.808 176.094 -0.067 0.000 1.029 283 V CA -0.354 61.923 62.300 -0.039 0.000 0.870 283 V CB 1.441 33.249 31.823 -0.024 0.000 0.984 283 V HN 0.649 nan 8.190 nan 0.000 0.451 284 L N 5.903 127.070 121.223 -0.093 0.000 2.298 284 L HA 0.555 4.895 4.340 0.000 0.000 0.284 284 L C -0.536 176.235 176.870 -0.165 0.000 1.013 284 L CA -0.683 54.092 54.840 -0.109 0.000 0.824 284 L CB 1.811 43.820 42.059 -0.083 0.000 1.221 284 L HN 0.331 nan 8.230 nan 0.000 0.418 285 V N 2.170 121.943 119.914 -0.234 0.000 2.350 285 V HA 0.144 4.264 4.120 0.000 0.000 0.276 285 V C 0.680 176.533 176.094 -0.402 0.000 1.028 285 V CA -0.255 61.804 62.300 -0.403 0.000 0.860 285 V CB 1.561 33.008 31.823 -0.626 0.000 0.990 285 V HN 0.754 nan 8.190 nan 0.000 0.453 286 S N 3.561 119.057 115.700 -0.340 0.000 3.024 286 S HA 0.016 4.486 4.470 0.000 0.000 0.316 286 S C 0.784 175.109 174.600 -0.457 0.000 1.197 286 S CA 0.137 58.155 58.200 -0.303 0.000 1.097 286 S CB -0.008 63.111 63.200 -0.135 0.000 1.471 286 S HN 0.789 nan 8.310 nan 0.000 0.543 287 S N 3.930 119.318 115.700 -0.518 0.000 3.483 287 S HA 0.388 4.858 4.470 0.000 0.000 0.274 287 S C 0.632 174.917 174.600 -0.525 0.000 1.289 287 S CA -0.821 57.092 58.200 -0.479 0.000 0.938 287 S CB -0.560 62.457 63.200 -0.305 0.000 1.453 287 S HN 0.706 nan 8.310 nan 0.000 0.494 288 G N 2.428 111.083 108.800 -0.241 0.000 2.377 288 G HA2 0.537 4.497 3.960 0.000 0.000 0.299 288 G HA3 0.537 4.497 3.960 0.000 0.000 0.299 288 G C -0.242 174.526 174.900 -0.221 0.000 1.150 288 G CA -0.727 44.184 45.100 -0.315 0.000 0.847 288 G HN 0.731 nan 8.290 nan 0.000 0.501 289 F N 0.682 120.554 119.950 -0.130 0.000 2.850 289 F HA 0.153 4.680 4.527 0.001 0.000 0.306 289 F C 0.801 176.456 175.800 -0.241 0.000 1.162 289 F CA -0.793 57.027 58.000 -0.299 0.000 1.327 289 F CB 0.907 39.738 39.000 -0.281 0.000 0.953 289 F HN 0.493 nan 8.300 nan 0.000 0.507 290 D N -0.204 120.130 120.400 -0.110 0.000 2.340 290 D HA 0.015 4.655 4.640 0.000 0.000 0.220 290 D C 1.760 177.926 176.300 -0.222 0.000 1.039 290 D CA 0.309 54.031 54.000 -0.464 0.000 0.866 290 D CB -0.008 40.744 40.800 -0.081 0.000 0.913 290 D HN 0.210 nan 8.370 nan 0.000 0.523 291 A N 0.411 123.266 122.820 0.057 0.000 2.123 291 A HA 0.168 4.488 4.320 0.000 0.000 0.214 291 A C 1.156 178.857 177.584 0.194 0.000 1.152 291 A CA -0.026 52.108 52.037 0.162 0.000 0.728 291 A CB -0.221 18.889 19.000 0.183 0.000 0.814 291 A HN 0.153 nan 8.150 nan 0.000 0.464 292 V N 0.770 120.830 119.914 0.244 0.000 3.096 292 V HA 0.025 4.145 4.120 0.000 0.000 0.306 292 V C 0.673 176.954 176.094 0.311 0.000 1.088 292 V CA -0.352 62.110 62.300 0.269 0.000 1.129 292 V CB 0.786 32.747 31.823 0.231 0.000 1.014 292 V HN 0.648 nan 8.190 nan 0.000 0.486 293 E N 1.553 121.852 120.200 0.166 0.000 2.376 293 E HA 0.382 4.732 4.350 0.000 0.000 0.266 293 E C 0.861 177.501 176.600 0.067 0.000 1.009 293 E CA 0.827 57.295 56.400 0.114 0.000 0.902 293 E CB 0.256 29.983 29.700 0.045 0.000 0.972 293 E HN 1.000 nan 8.360 nan 0.000 0.439 294 G N 3.727 112.554 108.800 0.046 0.000 2.154 294 G HA2 -0.196 3.764 3.960 0.000 0.000 0.186 294 G HA3 -0.196 3.764 3.960 0.000 0.000 0.186 294 G C -0.740 174.051 174.900 -0.180 0.000 1.000 294 G CA -0.076 44.984 45.100 -0.065 0.000 0.664 294 G HN 0.690 nan 8.290 nan 0.000 0.513 295 H N 1.649 120.784 119.070 0.108 0.000 2.541 295 H HA 0.494 5.050 4.556 0.000 0.000 0.316 295 H C -1.774 173.624 175.328 0.117 0.000 1.043 295 H CA -1.281 54.849 56.048 0.136 0.000 1.232 295 H CB 1.590 31.463 29.762 0.185 0.000 1.406 295 H HN 0.191 nan 8.280 nan 0.000 0.469 296 P HA -0.052 nan 4.420 nan 0.000 0.274 296 P C 0.834 178.229 177.300 0.158 0.000 1.264 296 P CA -0.263 62.919 63.100 0.137 0.000 0.795 296 P CB 0.880 32.640 31.700 0.100 0.000 1.064 297 T N 1.103 115.734 114.554 0.128 0.000 2.565 297 T HA -0.117 4.233 4.350 0.000 0.000 0.265 297 T C -0.783 174.042 174.700 0.209 0.000 1.082 297 T CA 2.984 65.168 62.100 0.139 0.000 1.173 297 T CB -1.744 67.192 68.868 0.114 0.000 0.864 297 T HN 0.564 nan 8.240 nan 0.000 0.425 298 P HA 0.147 nan 4.420 nan 0.000 0.216 298 P C 0.813 178.243 177.300 0.217 0.000 1.156 298 P CA 0.782 64.006 63.100 0.207 0.000 0.855 298 P CB -0.143 31.618 31.700 0.100 0.000 0.786 299 L N -0.792 120.543 121.223 0.187 0.000 2.968 299 L HA 0.493 4.833 4.340 0.000 0.000 0.235 299 L C 1.147 178.226 176.870 0.347 0.000 1.323 299 L CA -0.071 54.900 54.840 0.217 0.000 1.159 299 L CB -0.503 41.608 42.059 0.087 0.000 1.523 299 L HN 0.152 nan 8.230 nan 0.000 0.468 300 G N -1.669 107.356 108.800 0.376 0.000 2.563 300 G HA2 0.402 4.362 3.960 0.000 0.000 0.068 300 G HA3 0.402 4.362 3.960 0.000 0.000 0.068 300 G C 0.292 175.266 174.900 0.123 0.000 1.001 300 G CA 0.344 45.604 45.100 0.267 0.000 1.188 300 G HN 0.180 nan 8.290 nan 0.000 0.512 301 G N -1.495 107.355 108.800 0.083 0.000 3.033 301 G HA2 -0.063 3.897 3.960 0.000 0.000 0.196 301 G HA3 -0.063 3.897 3.960 0.000 0.000 0.196 301 G C 0.409 175.361 174.900 0.088 0.000 1.078 301 G CA 0.310 45.398 45.100 -0.020 0.000 0.805 301 G HN 0.893 nan 8.290 nan 0.000 0.472 302 Y N 1.320 121.645 120.300 0.043 0.000 2.496 302 Y HA 0.534 5.084 4.550 -0.000 0.000 0.325 302 Y C 0.572 176.482 175.900 0.017 0.000 1.271 302 Y CA -0.474 57.623 58.100 -0.004 0.000 1.368 302 Y CB 1.166 39.602 38.460 -0.039 0.000 1.415 302 Y HN 0.284 nan 8.280 nan 0.000 0.527 303 N N 0.905 119.691 118.700 0.143 0.000 2.765 303 N HA 0.169 4.909 4.740 0.000 0.000 0.277 303 N C -1.699 173.796 175.510 -0.025 0.000 1.750 303 N CA -0.109 52.976 53.050 0.058 0.000 0.827 303 N CB -0.147 38.358 38.487 0.030 0.000 1.200 303 N HN 0.447 nan 8.380 nan 0.000 0.494 304 L N 1.152 122.353 121.223 -0.037 0.000 2.371 304 L HA 0.321 4.661 4.340 0.000 0.000 0.272 304 L C 1.092 177.937 176.870 -0.043 0.000 1.124 304 L CA -0.369 54.394 54.840 -0.128 0.000 0.816 304 L CB 1.197 43.114 42.059 -0.236 0.000 1.129 304 L HN 0.438 nan 8.230 nan 0.000 0.448 305 S N 1.503 117.149 115.700 -0.090 0.000 2.593 305 S HA 0.270 4.740 4.470 0.000 0.000 0.269 305 S C 1.034 175.627 174.600 -0.011 0.000 1.334 305 S CA -0.117 58.050 58.200 -0.055 0.000 1.015 305 S CB 1.563 64.712 63.200 -0.086 0.000 0.912 305 S HN 0.700 nan 8.310 nan 0.000 0.541 306 A N 1.939 124.754 122.820 -0.009 0.000 1.873 306 A HA -0.054 4.266 4.320 0.000 0.000 0.215 306 A C 2.269 179.844 177.584 -0.014 0.000 1.186 306 A CA 1.369 53.395 52.037 -0.019 0.000 0.616 306 A CB -0.911 18.023 19.000 -0.109 0.000 0.823 306 A HN 0.944 nan 8.150 nan 0.000 0.442 307 R N -0.741 119.736 120.500 -0.038 0.000 2.159 307 R HA -0.293 4.047 4.340 0.000 0.000 0.252 307 R C 2.351 178.640 176.300 -0.018 0.000 1.144 307 R CA 2.087 58.173 56.100 -0.022 0.000 0.961 307 R CB -0.984 29.294 30.300 -0.037 0.000 0.877 307 R HN 0.673 nan 8.270 nan 0.000 0.444 308 C N -0.256 118.973 119.300 -0.119 0.000 2.429 308 C HA -0.102 4.358 4.460 0.000 0.000 0.277 308 C C 2.416 177.223 174.990 -0.305 0.000 1.262 308 C CA 0.640 59.509 59.018 -0.249 0.000 1.733 308 C CB -1.329 26.162 27.740 -0.415 0.000 2.010 308 C HN 0.562 nan 8.230 nan 0.000 0.483 309 F N 1.407 121.170 119.950 -0.311 0.000 2.216 309 F HA 0.054 4.581 4.527 -0.001 0.000 0.300 309 F C 2.500 178.177 175.800 -0.205 0.000 1.085 309 F CA 1.580 59.318 58.000 -0.436 0.000 1.326 309 F CB -0.798 37.906 39.000 -0.493 0.000 1.027 309 F HN 0.381 nan 8.300 nan 0.000 0.497 310 G N -0.980 107.861 108.800 0.068 0.000 2.480 310 G HA2 -0.322 3.638 3.960 0.000 0.000 0.216 310 G HA3 -0.322 3.638 3.960 0.000 0.000 0.216 310 G C 1.430 176.372 174.900 0.069 0.000 1.200 310 G CA 0.807 45.957 45.100 0.082 0.000 0.782 310 G HN 0.289 nan 8.290 nan 0.000 0.554 311 Y N 0.833 121.090 120.300 -0.071 0.000 2.139 311 Y HA -0.147 4.403 4.550 -0.000 0.000 0.282 311 Y C 2.859 178.720 175.900 -0.066 0.000 1.179 311 Y CA 1.428 59.483 58.100 -0.075 0.000 1.161 311 Y CB -0.153 38.227 38.460 -0.132 0.000 0.970 311 Y HN 0.077 nan 8.280 nan 0.000 0.511 312 L N -1.448 119.754 121.223 -0.035 0.000 2.093 312 L HA -0.214 4.126 4.340 0.000 0.000 0.208 312 L C 2.213 179.294 176.870 0.352 0.000 1.085 312 L CA 1.694 56.480 54.840 -0.091 0.000 0.755 312 L CB -1.084 40.608 42.059 -0.611 0.000 0.904 312 L HN 0.239 nan 8.230 nan 0.000 0.435 313 T N -0.493 114.276 114.554 0.358 0.000 2.674 313 T HA -0.243 4.107 4.350 0.000 0.000 0.265 313 T C 1.875 176.734 174.700 0.264 0.000 1.039 313 T CA 1.559 63.922 62.100 0.439 0.000 1.150 313 T CB -0.196 68.901 68.868 0.381 0.000 0.864 313 T HN 0.083 nan 8.240 nan 0.000 0.427 314 K N 1.197 121.683 120.400 0.143 0.000 2.089 314 K HA -0.174 4.146 4.320 0.000 0.000 0.210 314 K C 2.451 179.109 176.600 0.096 0.000 1.048 314 K CA 1.578 57.897 56.287 0.053 0.000 0.926 314 K CB -0.254 32.182 32.500 -0.108 0.000 0.714 314 K HN 0.421 nan 8.250 nan 0.000 0.448 315 Q N -0.261 119.642 119.800 0.171 0.000 2.046 315 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 315 Q C 2.181 178.314 176.000 0.221 0.000 0.975 315 Q CA 1.547 57.482 55.803 0.221 0.000 0.836 315 Q CB -0.122 28.831 28.738 0.359 0.000 0.896 315 Q HN 0.326 nan 8.270 nan 0.000 0.428 316 L N 0.210 121.617 121.223 0.307 0.000 2.261 316 L HA -0.183 4.157 4.340 0.000 0.000 0.216 316 L C 2.291 179.243 176.870 0.137 0.000 1.114 316 L CA 0.770 55.741 54.840 0.219 0.000 0.777 316 L CB -0.242 41.988 42.059 0.284 0.000 0.910 316 L HN 0.353 nan 8.230 nan 0.000 0.440 317 M N -0.935 118.747 119.600 0.137 0.000 2.460 317 M HA -0.084 4.396 4.480 0.000 0.000 0.263 317 M C 2.154 178.498 176.300 0.073 0.000 1.071 317 M CA 1.217 56.574 55.300 0.095 0.000 1.096 317 M CB -0.535 32.117 32.600 0.086 0.000 1.408 317 M HN 0.313 nan 8.290 nan 0.000 0.463 318 G N 0.811 109.655 108.800 0.075 0.000 2.448 318 G HA2 -0.032 3.928 3.960 0.000 0.000 0.219 318 G HA3 -0.032 3.928 3.960 0.000 0.000 0.219 318 G C 0.689 175.618 174.900 0.049 0.000 1.127 318 G CA 0.327 45.461 45.100 0.057 0.000 0.766 318 G HN 0.299 nan 8.290 nan 0.000 0.552 319 L N -0.723 120.530 121.223 0.049 0.000 2.357 319 L HA 0.532 4.872 4.340 0.000 0.000 0.273 319 L C 1.193 178.088 176.870 0.042 0.000 1.080 319 L CA -0.107 54.758 54.840 0.042 0.000 0.803 319 L CB 1.542 43.623 42.059 0.037 0.000 1.174 319 L HN 0.225 nan 8.230 nan 0.000 0.443 320 A N 2.239 125.082 122.820 0.038 0.000 2.869 320 A HA -0.063 4.257 4.320 0.000 0.000 0.280 320 A C 1.240 178.847 177.584 0.038 0.000 1.458 320 A CA 0.823 52.879 52.037 0.033 0.000 0.776 320 A CB -2.168 16.851 19.000 0.032 0.000 1.028 320 A HN 1.739 nan 8.150 nan 0.000 0.547 321 G N -2.066 106.759 108.800 0.042 0.000 2.168 321 G HA2 0.230 4.190 3.960 0.000 0.000 0.257 321 G HA3 0.230 4.190 3.960 0.000 0.000 0.257 321 G C 1.227 176.169 174.900 0.071 0.000 0.997 321 G CA 1.032 46.165 45.100 0.055 0.000 0.708 321 G HN 2.964 nan 8.290 nan 0.000 0.520 322 G N -1.192 107.644 108.800 0.060 0.000 2.143 322 G HA2 -0.302 3.658 3.960 0.000 0.000 0.248 322 G HA3 -0.302 3.658 3.960 0.000 0.000 0.248 322 G C 0.505 175.435 174.900 0.051 0.000 0.991 322 G CA 0.781 45.917 45.100 0.061 0.000 0.689 322 G HN 1.006 nan 8.290 nan 0.000 0.522 323 R N 0.092 120.620 120.500 0.046 0.000 4.559 323 R HA 0.346 4.686 4.340 0.000 0.000 0.177 323 R C 0.470 176.779 176.300 0.014 0.000 1.875 323 R CA 0.112 56.230 56.100 0.030 0.000 1.509 323 R CB -0.214 30.102 30.300 0.025 0.000 1.395 323 R HN 0.555 nan 8.270 nan 0.000 0.830 324 I N 0.729 121.311 120.570 0.020 0.000 2.460 324 I HA 0.321 4.491 4.170 0.000 0.000 0.298 324 I C -0.818 175.306 176.117 0.012 0.000 0.989 324 I CA -0.969 60.340 61.300 0.016 0.000 1.173 324 I CB 1.734 39.761 38.000 0.045 0.000 1.338 324 I HN -0.072 nan 8.210 nan 0.000 0.456 325 V N 7.459 127.365 119.914 -0.013 0.000 2.623 325 V HA 0.413 4.533 4.120 0.000 0.000 0.304 325 V C -0.249 175.798 176.094 -0.078 0.000 1.054 325 V CA -0.656 61.633 62.300 -0.018 0.000 0.882 325 V CB 1.637 33.447 31.823 -0.022 0.000 1.002 325 V HN 0.530 nan 8.190 nan 0.000 0.424 326 L N 3.393 124.557 121.223 -0.098 0.000 2.360 326 L HA 0.960 5.300 4.340 0.000 0.000 0.271 326 L C 0.205 176.821 176.870 -0.422 0.000 1.057 326 L CA -0.596 54.086 54.840 -0.262 0.000 0.803 326 L CB 1.743 43.682 42.059 -0.200 0.000 1.207 326 L HN 0.773 nan 8.230 nan 0.000 0.445 327 A N 2.395 124.940 122.820 -0.459 0.000 2.408 327 A HA 0.553 4.873 4.320 0.000 0.000 0.295 327 A C -1.086 176.233 177.584 -0.442 0.000 1.040 327 A CA -0.540 51.253 52.037 -0.406 0.000 0.707 327 A CB 1.554 20.423 19.000 -0.218 0.000 1.235 327 A HN 0.535 nan 8.150 nan 0.000 0.418 328 L N 2.076 123.053 121.223 -0.411 0.000 2.499 328 L HA 0.303 4.643 4.340 0.000 0.000 0.273 328 L C 0.681 177.384 176.870 -0.279 0.000 1.195 328 L CA 1.123 55.752 54.840 -0.351 0.000 0.882 328 L CB 0.014 41.992 42.059 -0.135 0.000 1.133 328 L HN 0.851 nan 8.230 nan 0.000 0.483 329 E N 3.126 123.117 120.200 -0.348 0.000 3.130 329 E HA 0.374 4.724 4.350 0.000 0.000 0.264 329 E C 0.295 176.747 176.600 -0.246 0.000 1.006 329 E CA 0.272 56.494 56.400 -0.297 0.000 0.973 329 E CB -0.595 28.831 29.700 -0.457 0.000 3.001 329 E HN 0.678 nan 8.360 nan 0.000 0.586 330 G N -0.566 108.092 108.800 -0.237 0.000 2.543 330 G HA2 0.459 4.419 3.960 0.000 0.000 0.267 330 G HA3 0.459 4.419 3.960 0.000 0.000 0.267 330 G C -0.043 174.593 174.900 -0.440 0.000 1.406 330 G CA 0.039 44.987 45.100 -0.252 0.000 1.048 330 G HN 0.540 nan 8.290 nan 0.000 0.548 331 G N -2.478 105.996 108.800 -0.544 0.000 3.391 331 G HA2 -0.053 3.907 3.960 0.000 0.000 0.683 331 G HA3 -0.053 3.907 3.960 0.000 0.000 0.683 331 G C -0.354 174.361 174.900 -0.309 0.000 1.071 331 G CA 0.130 45.082 45.100 -0.248 0.000 0.904 331 G HN 0.730 nan 8.290 nan 0.000 0.452 332 Y N 0.798 121.382 120.300 0.472 0.000 2.430 332 Y HA 0.271 4.820 4.550 -0.000 0.000 0.254 332 Y C 1.465 177.452 175.900 0.144 0.000 1.088 332 Y CA 0.064 58.311 58.100 0.245 0.000 1.267 332 Y CB 0.651 39.220 38.460 0.181 0.000 1.204 332 Y HN 0.643 nan 8.280 nan 0.000 0.515 333 D N 1.032 121.530 120.400 0.164 0.000 2.371 333 D HA 0.073 4.713 4.640 0.000 0.000 0.256 333 D C 1.013 177.327 176.300 0.024 0.000 1.193 333 D CA 0.287 54.256 54.000 -0.051 0.000 0.881 333 D CB 0.886 41.472 40.800 -0.357 0.000 1.143 333 D HN 0.154 nan 8.370 nan 0.000 0.473 334 L N 2.749 123.993 121.223 0.034 0.000 2.093 334 L HA -0.124 4.216 4.340 0.000 0.000 0.208 334 L C 2.210 179.094 176.870 0.023 0.000 1.085 334 L CA 0.876 55.744 54.840 0.046 0.000 0.755 334 L CB -0.585 41.501 42.059 0.044 0.000 0.904 334 L HN 0.497 nan 8.230 nan 0.000 0.435 335 T N 0.118 114.671 114.554 -0.003 0.000 2.708 335 T HA -0.147 4.203 4.350 0.000 0.000 0.266 335 T C 2.073 176.759 174.700 -0.024 0.000 1.037 335 T CA 1.413 63.502 62.100 -0.017 0.000 1.146 335 T CB -0.179 68.673 68.868 -0.027 0.000 0.865 335 T HN 0.438 nan 8.240 nan 0.000 0.435 336 A N 1.942 124.749 122.820 -0.023 0.000 1.883 336 A HA -0.086 4.234 4.320 0.000 0.000 0.217 336 A C 2.321 179.893 177.584 -0.020 0.000 1.186 336 A CA 1.862 53.893 52.037 -0.010 0.000 0.624 336 A CB -0.854 18.165 19.000 0.031 0.000 0.822 336 A HN 0.736 nan 8.150 nan 0.000 0.444 337 I N -3.223 117.384 120.570 0.062 0.000 2.617 337 I HA -0.128 4.042 4.170 0.000 0.000 0.256 337 I C 2.218 178.362 176.117 0.045 0.000 1.167 337 I CA 1.274 62.651 61.300 0.130 0.000 1.469 337 I CB -0.688 37.466 38.000 0.257 0.000 1.098 337 I HN 0.247 nan 8.210 nan 0.000 0.436 338 C N 1.771 121.076 119.300 0.008 0.000 2.476 338 C HA -0.102 4.358 4.460 0.000 0.000 0.278 338 C C 2.448 177.381 174.990 -0.095 0.000 1.274 338 C CA 1.094 60.095 59.018 -0.029 0.000 1.713 338 C CB -0.943 26.784 27.740 -0.022 0.000 2.039 338 C HN 0.579 nan 8.230 nan 0.000 0.484 339 D N 1.160 121.498 120.400 -0.104 0.000 2.103 339 D HA -0.145 4.495 4.640 0.000 0.000 0.190 339 D C 2.297 178.474 176.300 -0.205 0.000 0.997 339 D CA 2.027 55.950 54.000 -0.129 0.000 0.833 339 D CB -0.726 40.011 40.800 -0.104 0.000 0.961 339 D HN 0.482 nan 8.370 nan 0.000 0.447 340 A N 0.611 123.219 122.820 -0.354 0.000 1.908 340 A HA -0.178 4.142 4.320 0.000 0.000 0.218 340 A C 2.462 179.743 177.584 -0.506 0.000 1.181 340 A CA 2.166 53.828 52.037 -0.626 0.000 0.627 340 A CB -0.657 17.473 19.000 -1.449 0.000 0.818 340 A HN 0.190 nan 8.150 nan 0.000 0.445 341 S N -0.705 114.785 115.700 -0.351 0.000 2.370 341 S HA -0.209 4.261 4.470 0.000 0.000 0.226 341 S C 1.946 176.410 174.600 -0.228 0.000 1.033 341 S CA 1.446 59.553 58.200 -0.157 0.000 1.011 341 S CB -0.328 62.821 63.200 -0.084 0.000 0.852 341 S HN 0.732 nan 8.310 nan 0.000 0.457 342 E N 1.016 121.102 120.200 -0.190 0.000 2.058 342 E HA -0.189 4.161 4.350 0.000 0.000 0.194 342 E C 2.185 178.715 176.600 -0.117 0.000 0.997 342 E CA 1.130 57.435 56.400 -0.158 0.000 0.801 342 E CB -0.225 29.398 29.700 -0.128 0.000 0.746 342 E HN 0.494 nan 8.360 nan 0.000 0.450 343 A N 0.323 123.081 122.820 -0.103 0.000 1.898 343 A HA -0.172 4.148 4.320 0.000 0.000 0.216 343 A C 2.491 180.080 177.584 0.008 0.000 1.181 343 A CA 1.342 53.349 52.037 -0.049 0.000 0.620 343 A CB -0.832 18.138 19.000 -0.049 0.000 0.819 343 A HN 0.495 nan 8.150 nan 0.000 0.442 344 C N -1.439 117.889 119.300 0.048 0.000 2.432 344 C HA -0.046 4.414 4.460 0.000 0.000 0.277 344 C C 2.750 177.834 174.990 0.157 0.000 1.249 344 C CA 1.060 60.203 59.018 0.209 0.000 1.725 344 C CB -1.169 26.852 27.740 0.469 0.000 2.028 344 C HN 0.442 nan 8.230 nan 0.000 0.477 345 V N 0.273 120.200 119.914 0.021 0.000 2.358 345 V HA -0.180 3.940 4.120 0.000 0.000 0.246 345 V C 2.664 178.746 176.094 -0.020 0.000 1.047 345 V CA 2.295 64.578 62.300 -0.029 0.000 1.035 345 V CB -0.792 30.912 31.823 -0.198 0.000 0.658 345 V HN 0.650 nan 8.190 nan 0.000 0.452 346 S N 0.073 115.750 115.700 -0.039 0.000 2.365 346 S HA -0.267 4.203 4.470 0.000 0.000 0.225 346 S C 2.149 176.744 174.600 -0.009 0.000 1.039 346 S CA 1.982 60.162 58.200 -0.034 0.000 1.033 346 S CB -0.390 62.785 63.200 -0.041 0.000 0.887 346 S HN 0.636 nan 8.310 nan 0.000 0.447 347 A N 1.140 123.969 122.820 0.014 0.000 1.933 347 A HA 0.044 4.364 4.320 0.000 0.000 0.218 347 A C 2.243 179.853 177.584 0.042 0.000 1.175 347 A CA 1.437 53.488 52.037 0.023 0.000 0.628 347 A CB -0.773 18.255 19.000 0.047 0.000 0.814 347 A HN 0.587 nan 8.150 nan 0.000 0.444 348 L N -0.748 120.516 121.223 0.069 0.000 2.046 348 L HA -0.158 4.182 4.340 0.000 0.000 0.208 348 L C 2.255 179.141 176.870 0.027 0.000 1.077 348 L CA 1.031 55.912 54.840 0.068 0.000 0.747 348 L CB -0.409 41.712 42.059 0.103 0.000 0.896 348 L HN 0.368 nan 8.230 nan 0.000 0.432 349 L N -0.383 120.846 121.223 0.010 0.000 2.551 349 L HA 0.012 4.352 4.340 0.000 0.000 0.228 349 L C 1.414 178.284 176.870 -0.001 0.000 1.153 349 L CA 0.599 55.436 54.840 -0.005 0.000 0.851 349 L CB -0.632 41.416 42.059 -0.019 0.000 0.959 349 L HN 0.540 nan 8.230 nan 0.000 0.451 350 G N 0.038 108.839 108.800 0.003 0.000 2.147 350 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 350 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 350 G C 0.016 174.910 174.900 -0.010 0.000 1.005 350 G CA -0.091 45.009 45.100 0.000 0.000 0.713 350 G HN 0.363 nan 8.290 nan 0.000 0.515 351 N N 0.644 119.334 118.700 -0.016 0.000 2.508 351 N HA 0.339 5.079 4.740 0.000 0.000 0.264 351 N C 0.484 175.976 175.510 -0.029 0.000 1.216 351 N CA -0.058 52.979 53.050 -0.021 0.000 0.943 351 N CB 0.708 39.180 38.487 -0.026 0.000 1.113 351 N HN 0.638 nan 8.380 nan 0.000 0.447 352 E N 1.510 121.694 120.200 -0.026 0.000 2.415 352 E HA 0.029 4.379 4.350 0.000 0.000 0.263 352 E C -0.516 176.065 176.600 -0.031 0.000 0.995 352 E CA -0.184 56.198 56.400 -0.030 0.000 0.915 352 E CB 0.405 30.094 29.700 -0.019 0.000 0.951 352 E HN 0.358 nan 8.360 nan 0.000 0.449 353 L N 3.880 125.077 121.223 -0.044 0.000 2.399 353 L HA 0.193 4.532 4.340 0.000 0.000 0.266 353 L C 0.219 177.096 176.870 0.012 0.000 1.114 353 L CA -0.693 54.128 54.840 -0.031 0.000 0.804 353 L CB 0.992 42.997 42.059 -0.090 0.000 1.146 353 L HN 0.561 nan 8.230 nan 0.000 0.451 354 D N 3.144 123.561 120.400 0.028 0.000 2.358 354 D HA 0.139 4.779 4.640 0.000 0.000 0.258 354 D C -2.087 174.265 176.300 0.087 0.000 1.223 354 D CA -0.777 53.245 54.000 0.037 0.000 0.886 354 D CB 0.743 41.553 40.800 0.017 0.000 1.120 354 D HN 0.201 nan 8.370 nan 0.000 0.482 355 P HA 0.004 nan 4.420 nan 0.000 0.266 355 P C 0.164 177.490 177.300 0.044 0.000 1.193 355 P CA -0.106 63.057 63.100 0.106 0.000 0.770 355 P CB 0.693 32.427 31.700 0.057 0.000 0.836 356 L N 4.623 125.838 121.223 -0.014 0.000 2.439 356 L HA 0.210 4.550 4.340 0.000 0.000 0.269 356 L C -1.750 175.063 176.870 -0.094 0.000 1.179 356 L CA -1.776 52.983 54.840 -0.135 0.000 0.828 356 L CB -0.296 41.558 42.059 -0.342 0.000 1.106 356 L HN 0.274 nan 8.230 nan 0.000 0.467 357 P HA -0.016 nan 4.420 nan 0.000 0.261 357 P C 0.389 177.646 177.300 -0.072 0.000 1.203 357 P CA 0.027 63.086 63.100 -0.069 0.000 0.767 357 P CB 0.706 32.365 31.700 -0.068 0.000 0.785 358 E N 5.086 125.254 120.200 -0.053 0.000 2.196 358 E HA -0.370 3.980 4.350 0.000 0.000 0.222 358 E C 1.734 178.301 176.600 -0.055 0.000 1.072 358 E CA 2.545 58.916 56.400 -0.048 0.000 0.902 358 E CB -0.307 29.373 29.700 -0.033 0.000 0.780 358 E HN 0.471 nan 8.360 nan 0.000 0.467 359 K N -0.421 119.947 120.400 -0.053 0.000 2.015 359 K HA -0.253 4.067 4.320 0.000 0.000 0.220 359 K C 2.025 178.584 176.600 -0.069 0.000 1.055 359 K CA 2.496 58.751 56.287 -0.055 0.000 0.951 359 K CB -0.512 31.957 32.500 -0.051 0.000 0.725 359 K HN 0.161 nan 8.250 nan 0.000 0.449 360 V N 1.494 121.356 119.914 -0.088 0.000 2.343 360 V HA -0.238 3.882 4.120 0.000 0.000 0.247 360 V C 2.415 178.439 176.094 -0.116 0.000 1.051 360 V CA 1.814 64.048 62.300 -0.110 0.000 1.036 360 V CB -0.426 31.312 31.823 -0.142 0.000 0.654 360 V HN 0.350 nan 8.190 nan 0.000 0.451 361 L N -0.696 120.457 121.223 -0.117 0.000 2.131 361 L HA -0.228 4.112 4.340 0.000 0.000 0.210 361 L C 2.540 179.367 176.870 -0.071 0.000 1.092 361 L CA 1.586 56.363 54.840 -0.106 0.000 0.759 361 L CB -0.374 41.629 42.059 -0.094 0.000 0.903 361 L HN 0.384 nan 8.230 nan 0.000 0.435 362 Q N -1.097 118.666 119.800 -0.061 0.000 2.402 362 Q HA -0.025 4.315 4.340 0.000 0.000 0.206 362 Q C 0.772 176.744 176.000 -0.045 0.000 0.919 362 Q CA -0.016 55.760 55.803 -0.046 0.000 0.923 362 Q CB 0.425 29.141 28.738 -0.038 0.000 1.048 362 Q HN 0.379 nan 8.270 nan 0.000 0.515 363 Q N 1.573 121.339 119.800 -0.055 0.000 2.296 363 Q HA 0.087 4.427 4.340 0.000 0.000 0.262 363 Q C -0.735 175.235 176.000 -0.050 0.000 0.981 363 Q CA -0.091 55.680 55.803 -0.053 0.000 0.905 363 Q CB 0.605 29.306 28.738 -0.063 0.000 1.186 363 Q HN 0.130 nan 8.270 nan 0.000 0.399 364 R N 4.412 124.888 120.500 -0.040 0.000 2.543 364 R HA 0.241 4.581 4.340 0.000 0.000 0.277 364 R C -2.169 174.107 176.300 -0.041 0.000 1.074 364 R CA -1.541 54.538 56.100 -0.035 0.000 1.076 364 R CB 0.058 30.342 30.300 -0.027 0.000 0.993 364 R HN 0.505 nan 8.270 nan 0.000 0.459 365 P HA 0.007 nan 4.420 nan 0.000 0.275 365 P C -0.966 176.309 177.300 -0.041 0.000 1.228 365 P CA -0.531 62.542 63.100 -0.046 0.000 0.786 365 P CB 0.432 32.114 31.700 -0.031 0.000 0.927 366 N N 0.987 119.652 118.700 -0.057 0.000 2.340 366 N HA 0.100 4.840 4.740 0.000 0.000 0.236 366 N C 1.086 176.580 175.510 -0.026 0.000 1.296 366 N CA 0.071 53.093 53.050 -0.047 0.000 0.896 366 N CB -0.128 38.320 38.487 -0.065 0.000 1.127 366 N HN 0.337 nan 8.380 nan 0.000 0.442 367 A N 1.523 124.333 122.820 -0.016 0.000 1.877 367 A HA -0.238 4.082 4.320 0.000 0.000 0.216 367 A C 1.804 179.395 177.584 0.011 0.000 1.186 367 A CA 1.721 53.757 52.037 -0.002 0.000 0.620 367 A CB -1.359 17.640 19.000 -0.000 0.000 0.822 367 A HN 0.886 nan 8.150 nan 0.000 0.443 368 N N 0.084 118.791 118.700 0.012 0.000 2.137 368 N HA -0.161 4.579 4.740 0.000 0.000 0.190 368 N C 1.872 177.426 175.510 0.072 0.000 1.017 368 N CA 1.110 54.182 53.050 0.036 0.000 0.859 368 N CB -0.239 38.265 38.487 0.028 0.000 1.002 368 N HN 0.557 nan 8.380 nan 0.000 0.428 369 A N 0.789 123.642 122.820 0.055 0.000 1.832 369 A HA -0.061 4.259 4.320 0.000 0.000 0.214 369 A C 2.410 180.047 177.584 0.088 0.000 1.204 369 A CA 1.043 53.160 52.037 0.133 0.000 0.606 369 A CB -0.943 18.089 19.000 0.053 0.000 0.849 369 A HN 0.072 nan 8.150 nan 0.000 0.445 370 V N 0.427 120.363 119.914 0.037 0.000 2.370 370 V HA -0.335 3.785 4.120 0.000 0.000 0.252 370 V C 2.705 178.807 176.094 0.013 0.000 1.068 370 V CA 2.625 64.936 62.300 0.017 0.000 1.061 370 V CB -0.909 30.917 31.823 0.005 0.000 0.656 370 V HN 0.680 nan 8.190 nan 0.000 0.455 371 R N -0.045 120.468 120.500 0.022 0.000 2.075 371 R HA -0.122 4.218 4.340 0.000 0.000 0.232 371 R C 2.453 178.763 176.300 0.016 0.000 1.126 371 R CA 1.715 57.827 56.100 0.020 0.000 0.963 371 R CB -0.291 30.025 30.300 0.026 0.000 0.858 371 R HN 0.523 nan 8.270 nan 0.000 0.435 372 S N 0.381 116.099 115.700 0.030 0.000 2.399 372 S HA -0.135 4.335 4.470 0.000 0.000 0.231 372 S C 1.815 176.363 174.600 -0.087 0.000 1.022 372 S CA 1.445 59.639 58.200 -0.010 0.000 0.983 372 S CB -0.106 63.108 63.200 0.024 0.000 0.803 372 S HN 0.320 nan 8.310 nan 0.000 0.480 373 M N 1.003 120.562 119.600 -0.070 0.000 2.123 373 M HA -0.059 4.421 4.480 0.000 0.000 0.263 373 M C 2.225 178.489 176.300 -0.061 0.000 1.069 373 M CA 1.270 56.514 55.300 -0.095 0.000 1.133 373 M CB -0.282 32.282 32.600 -0.059 0.000 1.356 373 M HN 0.262 nan 8.290 nan 0.000 0.415 374 E N 0.053 120.234 120.200 -0.032 0.000 2.110 374 E HA -0.232 4.118 4.350 0.000 0.000 0.193 374 E C 1.950 178.542 176.600 -0.014 0.000 0.988 374 E CA 1.022 57.410 56.400 -0.019 0.000 0.804 374 E CB -0.090 29.605 29.700 -0.009 0.000 0.745 374 E HN 0.376 nan 8.360 nan 0.000 0.458 375 K N 0.890 121.282 120.400 -0.014 0.000 2.026 375 K HA -0.135 4.185 4.320 0.000 0.000 0.208 375 K C 2.076 178.674 176.600 -0.002 0.000 1.048 375 K CA 1.134 57.419 56.287 -0.005 0.000 0.929 375 K CB 0.079 32.581 32.500 0.004 0.000 0.713 375 K HN -0.034 nan 8.250 nan 0.000 0.439 376 V N 1.608 121.509 119.914 -0.022 0.000 2.307 376 V HA -0.262 3.858 4.120 0.000 0.000 0.245 376 V C 2.465 178.589 176.094 0.051 0.000 1.045 376 V CA 1.813 64.116 62.300 0.006 0.000 1.024 376 V CB -0.375 31.397 31.823 -0.085 0.000 0.651 376 V HN 0.386 nan 8.190 nan 0.000 0.449 377 M N -0.346 119.254 119.600 -0.001 0.000 2.082 377 M HA -0.281 4.199 4.480 0.000 0.000 0.258 377 M C 2.301 178.622 176.300 0.034 0.000 1.069 377 M CA 2.375 57.682 55.300 0.011 0.000 1.102 377 M CB -0.556 32.034 32.600 -0.016 0.000 1.336 377 M HN 0.436 nan 8.290 nan 0.000 0.404 378 E N 0.927 121.133 120.200 0.011 0.000 2.049 378 E HA -0.236 4.114 4.350 0.000 0.000 0.198 378 E C 1.802 178.393 176.600 -0.014 0.000 1.007 378 E CA 1.748 58.146 56.400 -0.004 0.000 0.809 378 E CB -0.149 29.545 29.700 -0.010 0.000 0.749 378 E HN 0.474 nan 8.360 nan 0.000 0.450 379 I N 0.439 121.006 120.570 -0.005 0.000 2.127 379 I HA -0.296 3.874 4.170 0.000 0.000 0.241 379 I C 2.245 178.305 176.117 -0.096 0.000 1.075 379 I CA 1.349 62.615 61.300 -0.057 0.000 1.334 379 I CB -0.397 37.575 38.000 -0.047 0.000 1.040 379 I HN 0.292 nan 8.210 nan 0.000 0.405 380 H N 0.165 119.284 119.070 0.080 0.000 2.547 380 H HA 0.056 4.612 4.556 0.000 0.000 0.266 380 H C 2.239 177.674 175.328 0.178 0.000 0.988 380 H CA 0.950 57.126 56.048 0.213 0.000 1.147 380 H CB 0.168 30.038 29.762 0.180 0.000 1.365 380 H HN 0.390 nan 8.280 nan 0.000 0.589 381 S N -0.002 115.761 115.700 0.105 0.000 2.515 381 S HA -0.086 4.384 4.470 0.000 0.000 0.231 381 S C 1.944 176.493 174.600 -0.086 0.000 0.987 381 S CA 0.529 58.752 58.200 0.038 0.000 0.936 381 S CB 0.150 63.349 63.200 -0.001 0.000 0.766 381 S HN 0.239 nan 8.310 nan 0.000 0.528 382 K N 0.180 120.416 120.400 -0.273 0.000 2.155 382 K HA 0.052 4.372 4.320 0.000 0.000 0.203 382 K C 0.599 176.823 176.600 -0.626 0.000 1.052 382 K CA 1.178 57.117 56.287 -0.580 0.000 0.948 382 K CB -0.086 31.813 32.500 -1.002 0.000 0.728 382 K HN 0.636 nan 8.250 nan 0.000 0.448 383 Y N -2.372 117.867 120.300 -0.101 0.000 2.531 383 Y HA 0.205 4.755 4.550 0.000 0.000 0.249 383 Y C -0.731 174.712 175.900 -0.762 0.000 1.168 383 Y CA -0.981 56.873 58.100 -0.409 0.000 1.226 383 Y CB 0.563 38.732 38.460 -0.485 0.000 1.177 383 Y HN -0.034 nan 8.280 nan 0.000 0.527 384 W N -0.137 121.177 121.300 0.024 0.000 3.097 384 W HA 0.483 5.142 4.660 -0.001 0.000 0.335 384 W C 0.643 177.158 176.519 -0.007 0.000 1.114 384 W CA -1.083 56.267 57.345 0.009 0.000 1.231 384 W CB 1.068 30.535 29.460 0.012 0.000 1.388 384 W HN -0.282 nan 8.180 nan 0.000 0.485 385 R N 0.913 121.531 120.500 0.197 0.000 2.092 385 R HA -0.107 4.233 4.340 0.000 0.000 0.231 385 R C 1.825 178.187 176.300 0.104 0.000 1.119 385 R CA 1.859 58.023 56.100 0.106 0.000 0.970 385 R CB -0.465 29.882 30.300 0.078 0.000 0.864 385 R HN 0.693 nan 8.270 nan 0.000 0.440 386 C N -0.616 118.764 119.300 0.134 0.000 2.466 386 C HA 0.160 4.620 4.460 0.000 0.000 0.283 386 C C 1.945 176.970 174.990 0.059 0.000 1.472 386 C CA -0.042 59.023 59.018 0.079 0.000 1.765 386 C CB -1.051 26.726 27.740 0.061 0.000 1.724 386 C HN 0.333 nan 8.230 nan 0.000 0.560 387 L N -0.381 120.893 121.223 0.086 0.000 2.638 387 L HA 0.120 4.460 4.340 0.000 0.000 0.232 387 L C 2.703 179.597 176.870 0.039 0.000 1.099 387 L CA 0.455 55.330 54.840 0.058 0.000 0.883 387 L CB -0.418 41.693 42.059 0.087 0.000 1.136 387 L HN 0.321 nan 8.230 nan 0.000 0.492 388 Q N 0.143 119.967 119.800 0.039 0.000 2.250 388 Q HA -0.073 4.267 4.340 0.000 0.000 0.200 388 Q C 2.680 178.684 176.000 0.007 0.000 0.941 388 Q CA 1.261 57.071 55.803 0.012 0.000 0.872 388 Q CB 0.066 28.806 28.738 0.003 0.000 0.965 388 Q HN 0.499 nan 8.270 nan 0.000 0.480 389 R N 0.892 121.401 120.500 0.015 0.000 2.062 389 R HA -0.003 4.337 4.340 0.000 0.000 0.229 389 R C 1.452 177.756 176.300 0.006 0.000 1.128 389 R CA 1.603 57.709 56.100 0.010 0.000 0.960 389 R CB -1.303 29.006 30.300 0.015 0.000 0.855 389 R HN 0.198 nan 8.270 nan 0.000 0.432 390 T N -0.812 113.746 114.554 0.007 0.000 2.927 390 T HA 0.442 4.792 4.350 0.000 0.000 0.281 390 T C 0.101 174.801 174.700 0.000 0.000 0.998 390 T CA -0.055 62.048 62.100 0.004 0.000 1.019 390 T CB 1.684 70.555 68.868 0.005 0.000 1.061 390 T HN 0.322 nan 8.240 nan 0.000 0.518 391 T N 0.428 114.982 114.554 -0.001 0.000 2.902 391 T HA 0.398 4.748 4.350 0.000 0.000 0.280 391 T C 0.328 175.026 174.700 -0.003 0.000 0.992 391 T CA -0.490 61.608 62.100 -0.003 0.000 1.015 391 T CB 0.921 69.787 68.868 -0.003 0.000 1.044 391 T HN 0.603 nan 8.240 nan 0.000 0.520 392 S N 0.665 116.362 115.700 -0.005 0.000 2.549 392 S HA 0.328 4.798 4.470 0.000 0.000 0.279 392 S C 0.908 175.505 174.600 -0.005 0.000 1.321 392 S CA 0.056 58.253 58.200 -0.006 0.000 1.054 392 S CB 0.225 63.420 63.200 -0.007 0.000 0.899 392 S HN 0.898 nan 8.310 nan 0.000 0.497 393 T N 1.329 115.879 114.554 -0.006 0.000 3.399 393 T HA 0.406 4.756 4.350 0.000 0.000 0.305 393 T C 0.835 175.532 174.700 -0.006 0.000 0.983 393 T CA 0.111 62.208 62.100 -0.005 0.000 0.967 393 T CB 0.091 68.957 68.868 -0.003 0.000 1.186 393 T HN 0.575 nan 8.240 nan 0.000 0.504 394 A N 0.879 123.694 122.820 -0.008 0.000 2.235 394 A HA 0.555 4.875 4.320 0.000 0.000 0.208 394 A C 2.100 179.680 177.584 -0.006 0.000 1.172 394 A CA 0.669 52.702 52.037 -0.007 0.000 0.786 394 A CB -0.824 18.169 19.000 -0.011 0.000 0.804 394 A HN 0.626 nan 8.150 nan 0.000 0.479 395 G N -0.916 107.880 108.800 -0.007 0.000 2.939 395 G HA2 0.134 4.094 3.960 0.000 0.000 0.210 395 G HA3 0.134 4.094 3.960 0.000 0.000 0.210 395 G C 0.850 175.743 174.900 -0.012 0.000 1.160 395 G CA -0.404 44.690 45.100 -0.009 0.000 0.770 395 G HN 0.424 nan 8.290 nan 0.000 0.543 396 R N 0.965 121.459 120.500 -0.010 0.000 2.500 396 R HA 0.418 4.758 4.340 0.000 0.000 0.275 396 R C 0.667 176.957 176.300 -0.016 0.000 1.051 396 R CA -0.135 55.958 56.100 -0.012 0.000 1.088 396 R CB 1.161 31.456 30.300 -0.008 0.000 1.063 396 R HN 0.289 nan 8.270 nan 0.000 0.511 397 S N 1.245 116.932 115.700 -0.020 0.000 2.617 397 S HA 0.082 4.552 4.470 0.000 0.000 0.259 397 S C 1.430 176.016 174.600 -0.024 0.000 1.301 397 S CA -0.665 57.518 58.200 -0.028 0.000 0.984 397 S CB 0.540 63.721 63.200 -0.033 0.000 0.954 397 S HN 0.596 nan 8.310 nan 0.000 0.572 398 L N 0.338 121.541 121.223 -0.033 0.000 1.976 398 L HA -0.053 4.287 4.340 0.000 0.000 0.209 398 L C 2.583 179.443 176.870 -0.015 0.000 1.071 398 L CA 1.404 56.229 54.840 -0.025 0.000 0.746 398 L CB -0.513 41.519 42.059 -0.046 0.000 0.890 398 L HN 0.731 nan 8.230 nan 0.000 0.432 399 I N -0.368 120.188 120.570 -0.022 0.000 2.194 399 I HA -0.356 3.814 4.170 0.000 0.000 0.246 399 I C 2.426 178.538 176.117 -0.008 0.000 1.093 399 I CA 1.495 62.787 61.300 -0.014 0.000 1.355 399 I CB -0.301 37.688 38.000 -0.019 0.000 1.046 399 I HN 0.391 nan 8.210 nan 0.000 0.413 400 E N 0.825 121.018 120.200 -0.011 0.000 2.017 400 E HA -0.215 4.135 4.350 0.000 0.000 0.193 400 E C 2.367 178.965 176.600 -0.003 0.000 0.997 400 E CA 1.277 57.673 56.400 -0.007 0.000 0.804 400 E CB -0.265 29.430 29.700 -0.010 0.000 0.757 400 E HN 0.500 nan 8.360 nan 0.000 0.448 401 A N 1.205 124.024 122.820 -0.002 0.000 1.958 401 A HA -0.333 3.987 4.320 0.000 0.000 0.221 401 A C 2.049 179.637 177.584 0.007 0.000 1.178 401 A CA 1.992 54.031 52.037 0.003 0.000 0.642 401 A CB -0.586 18.417 19.000 0.005 0.000 0.816 401 A HN 0.219 nan 8.150 nan 0.000 0.453 402 Q N -1.666 118.139 119.800 0.009 0.000 2.187 402 Q HA -0.043 4.297 4.340 0.000 0.000 0.199 402 Q C 1.920 177.925 176.000 0.009 0.000 0.957 402 Q CA 1.403 57.214 55.803 0.013 0.000 0.857 402 Q CB -0.118 28.630 28.738 0.017 0.000 0.929 402 Q HN 0.628 nan 8.270 nan 0.000 0.453 403 T N -0.453 114.104 114.554 0.005 0.000 3.025 403 T HA -0.102 4.248 4.350 0.000 0.000 0.270 403 T C 0.763 175.465 174.700 0.004 0.000 1.126 403 T CA 0.689 62.791 62.100 0.003 0.000 1.105 403 T CB -0.088 68.780 68.868 -0.000 0.000 0.884 403 T HN 0.323 nan 8.240 nan 0.000 0.522 404 C N 1.885 121.188 119.300 0.004 0.000 2.624 404 C HA 0.680 5.140 4.460 0.000 0.000 0.263 404 C C 0.916 175.910 174.990 0.006 0.000 1.587 404 C CA -1.287 57.734 59.018 0.004 0.000 1.718 404 C CB -1.431 26.311 27.740 0.003 0.000 3.050 404 C HN 0.622 nan 8.230 nan 0.000 0.517 405 E N 0.000 120.205 120.200 0.008 0.000 2.725 405 E HA 0.000 4.350 4.350 0.000 0.000 0.291 405 E CA 0.000 56.406 56.400 0.010 0.000 0.976 405 E CB 0.000 29.708 29.700 0.013 0.000 0.812 405 E HN 0.000 nan 8.360 nan 0.000 0.440