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 1z84_1_B DATA FIRST_RESID 21 DATA SEQUENCE QSPELRKDPV TNRWVIFSPX XXXXXTDFKS XXXXXXXXXX XSCPFCIGRE DATA SEQUENCE QECAPELFRV PDHDPNWKLR VIENLYPALS RNLETQSXXX XXXXXRTIVG DATA SEQUENCE FGFHDVVIES PVHSIQLSDI DPVGIGDILI AYKKRINQIA QHDSINYIQV DATA SEQUENCE FKNQGASAGA SMSHSHSQMM ALPVVPPTVS SRLDGTKDYF EETGKCCLCE DATA SEQUENCE AKSKHFVIDE SSHFVSVAPF AATYPFEIWI IPKDHSSHFH HLDDVKAVDL DATA SEQUENCE GGLLKLMLQK IAKQLNDPPY NYMIHTSPLK VTESQLPYTH WFLQIVPQLS DATA SEQUENCE GVGGFEIGTG CYINPVFPED VAKVMREVSL 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.068 176.000 0.113 0.000 1.003 21 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 21 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 22 S N 1.780 117.530 115.700 0.082 0.000 2.525 22 S HA 0.564 3.813 4.470 -2.035 0.000 0.278 22 S C -2.283 172.431 174.600 0.188 0.000 1.234 22 S CA -1.129 57.127 58.200 0.093 0.000 1.058 22 S CB 0.799 64.020 63.200 0.035 0.000 0.983 22 S HN 0.300 nan 8.310 nan 0.000 0.495 23 P HA 0.275 nan 4.420 nan 0.000 0.272 23 P C -0.823 176.585 177.300 0.180 0.000 1.230 23 P CA -0.136 63.064 63.100 0.167 0.000 0.788 23 P CB 0.523 32.262 31.700 0.066 0.000 0.949 24 E N 0.299 120.629 120.200 0.217 0.000 2.363 24 E HA 0.386 3.515 4.350 -2.035 0.000 0.281 24 E C -1.516 175.219 176.600 0.225 0.000 0.953 24 E CA -0.664 55.866 56.400 0.216 0.000 0.778 24 E CB 1.183 31.076 29.700 0.322 0.000 1.220 24 E HN 0.189 nan 8.360 nan 0.000 0.431 25 L N 3.312 124.637 121.223 0.169 0.000 2.309 25 L HA 0.610 3.729 4.340 -2.035 0.000 0.282 25 L C -0.093 177.082 176.870 0.509 0.000 1.036 25 L CA -0.335 54.653 54.840 0.245 0.000 0.806 25 L CB 1.235 43.259 42.059 -0.058 0.000 1.220 25 L HN 0.627 nan 8.230 nan 0.000 0.429 26 R N 2.114 123.009 120.500 0.659 0.000 2.725 26 R HA 0.579 3.698 4.340 -2.035 0.000 0.277 26 R C -0.967 175.580 176.300 0.411 0.000 0.987 26 R CA -0.893 55.548 56.100 0.568 0.000 0.901 26 R CB 3.394 33.834 30.300 0.232 0.000 1.207 26 R HN 0.459 nan 8.270 nan 0.000 0.463 27 K N 1.092 121.557 120.400 0.108 0.000 2.435 27 K HA 0.343 3.442 4.320 -2.035 0.000 0.251 27 K C -1.818 174.751 176.600 -0.051 0.000 0.954 27 K CA -0.632 55.504 56.287 -0.253 0.000 0.820 27 K CB 2.305 34.169 32.500 -1.061 0.000 1.292 27 K HN 0.577 nan 8.250 nan 0.000 0.436 28 D N 2.003 122.371 120.400 -0.053 0.000 2.819 28 D HA 0.345 3.764 4.640 -2.035 0.000 0.232 28 D C -2.091 174.177 176.300 -0.055 0.000 1.160 28 D CA -2.107 51.892 54.000 -0.002 0.000 0.858 28 D CB 2.233 43.123 40.800 0.150 0.000 1.610 28 D HN 0.112 nan 8.370 nan 0.000 0.481 29 P HA -0.112 nan 4.420 nan 0.000 0.220 29 P C 1.277 178.567 177.300 -0.016 0.000 1.148 29 P CA 0.450 63.503 63.100 -0.080 0.000 0.803 29 P CB 0.290 31.904 31.700 -0.144 0.000 0.782 30 V N 0.040 119.961 119.914 0.011 0.000 2.307 30 V HA -0.215 2.684 4.120 -2.035 0.000 0.245 30 V C 2.521 178.640 176.094 0.041 0.000 1.045 30 V CA 2.696 65.004 62.300 0.013 0.000 1.024 30 V CB -1.843 29.926 31.823 -0.090 0.000 0.651 30 V HN 0.302 nan 8.190 nan 0.000 0.449 31 T N -3.236 111.371 114.554 0.088 0.000 3.035 31 T HA -0.026 3.103 4.350 -2.035 0.000 0.259 31 T C 1.241 175.955 174.700 0.023 0.000 1.078 31 T CA 0.726 62.868 62.100 0.071 0.000 1.132 31 T CB -0.404 68.526 68.868 0.104 0.000 0.900 31 T HN 0.377 nan 8.240 nan 0.000 0.480 32 N N 1.977 120.670 118.700 -0.013 0.000 2.721 32 N HA -0.197 3.322 4.740 -2.035 0.000 0.249 32 N C -0.262 175.199 175.510 -0.081 0.000 1.072 32 N CA 1.100 54.114 53.050 -0.059 0.000 0.710 32 N CB -1.134 37.339 38.487 -0.024 0.000 0.993 32 N HN 0.972 nan 8.380 nan 0.000 0.547 33 R N -1.998 118.447 120.500 -0.091 0.000 2.707 33 R HA 0.552 3.671 4.340 -2.035 0.000 0.272 33 R C -1.035 175.216 176.300 -0.081 0.000 1.011 33 R CA -1.021 55.040 56.100 -0.064 0.000 0.893 33 R CB 0.433 30.763 30.300 0.051 0.000 1.233 33 R HN 0.060 nan 8.270 nan 0.000 0.464 34 W N 1.531 122.878 121.300 0.078 0.000 2.218 34 W HA 0.440 3.881 4.660 -2.032 0.000 0.326 34 W C 0.106 176.664 176.519 0.065 0.000 1.276 34 W CA -0.271 57.124 57.345 0.084 0.000 1.210 34 W CB 1.272 30.781 29.460 0.081 0.000 1.143 34 W HN 0.287 nan 8.180 nan 0.000 0.563 35 V N 5.499 125.592 119.914 0.299 0.000 2.715 35 V HA 0.555 3.454 4.120 -2.035 0.000 0.310 35 V C -0.568 175.566 176.094 0.067 0.000 1.054 35 V CA -1.252 61.109 62.300 0.101 0.000 0.928 35 V CB 1.647 33.400 31.823 -0.116 0.000 1.007 35 V HN 0.397 nan 8.190 nan 0.000 0.437 36 I N 5.860 126.401 120.570 -0.048 0.000 2.321 36 I HA 0.353 3.302 4.170 -2.035 0.000 0.291 36 I C -0.952 175.003 176.117 -0.271 0.000 0.998 36 I CA -0.124 61.144 61.300 -0.052 0.000 1.227 36 I CB 1.122 39.094 38.000 -0.046 0.000 1.368 36 I HN 0.476 nan 8.210 nan 0.000 0.466 37 F N 4.729 124.576 119.950 -0.171 0.000 2.411 37 F HA 0.289 3.594 4.527 -2.037 0.000 0.355 37 F C 0.771 176.379 175.800 -0.320 0.000 1.117 37 F CA 0.069 57.813 58.000 -0.426 0.000 1.139 37 F CB 1.327 39.818 39.000 -0.849 0.000 1.120 37 F HN 0.290 nan 8.300 nan 0.000 0.493 38 S N 5.907 121.520 115.700 -0.146 0.000 2.383 38 S HA 0.422 3.671 4.470 -2.035 0.000 0.196 38 S C -2.529 172.063 174.600 -0.014 0.000 1.364 38 S CA -1.255 56.917 58.200 -0.047 0.000 1.212 38 S CB 0.143 63.306 63.200 -0.062 0.000 1.171 38 S HN 0.293 nan 8.310 nan 0.000 0.456 47 D N -0.151 120.399 120.400 0.250 0.000 2.367 47 D HA 0.257 3.675 4.640 -2.035 0.000 0.207 47 D C 0.328 176.656 176.300 0.047 0.000 1.034 47 D CA -0.128 53.943 54.000 0.118 0.000 0.861 47 D CB -0.183 40.661 40.800 0.074 0.000 0.943 47 D HN 0.347 nan 8.370 nan 0.000 0.515 48 F N 1.415 121.373 119.950 0.014 0.000 2.443 48 F HA 0.419 3.725 4.527 -2.034 0.000 0.353 48 F C 0.889 176.582 175.800 -0.178 0.000 1.101 48 F CA 0.131 58.091 58.000 -0.066 0.000 1.226 48 F CB 0.730 39.697 39.000 -0.055 0.000 1.140 48 F HN -0.340 nan 8.300 nan 0.000 0.557 49 K N 0.914 121.299 120.400 -0.025 0.000 2.578 49 K HA 0.323 3.421 4.320 -2.035 0.000 0.287 49 K C -0.525 176.063 176.600 -0.020 0.000 1.010 49 K CA -1.014 55.244 56.287 -0.048 0.000 0.889 49 K CB 1.974 34.445 32.500 -0.047 0.000 1.514 49 K HN 0.522 nan 8.250 nan 0.000 0.424 63 C N 2.160 121.267 119.300 -0.322 0.000 3.295 63 C HA 0.750 3.989 4.460 -2.035 0.000 0.341 63 C C -2.388 172.610 174.990 0.013 0.000 1.418 63 C CA -1.041 57.918 59.018 -0.100 0.000 1.240 63 C CB 0.368 28.200 27.740 0.153 0.000 1.562 63 C HN 0.601 nan 8.230 nan 0.000 0.457 64 P HA 0.068 nan 4.420 nan 0.000 0.230 64 P C 0.865 178.256 177.300 0.151 0.000 1.158 64 P CA 1.118 64.213 63.100 -0.008 0.000 0.769 64 P CB -0.140 31.496 31.700 -0.106 0.000 0.807 65 F N -1.834 118.079 119.950 -0.062 0.000 2.749 65 F HA 0.118 3.427 4.527 -2.030 0.000 0.300 65 F C 1.226 176.958 175.800 -0.112 0.000 1.103 65 F CA -1.461 56.379 58.000 -0.267 0.000 1.342 65 F CB -1.147 37.465 39.000 -0.646 0.000 1.098 65 F HN -0.161 nan 8.300 nan 0.000 0.586 66 C N 1.361 120.877 119.300 0.359 0.000 2.644 66 C HA 0.250 3.489 4.460 -2.035 0.000 0.417 66 C C 1.203 176.433 174.990 0.401 0.000 1.304 66 C CA -1.174 58.138 59.018 0.489 0.000 2.035 66 C CB -0.227 27.729 27.740 0.359 0.000 2.673 66 C HN 0.225 nan 8.230 nan 0.000 0.602 67 I N 3.170 123.949 120.570 0.348 0.000 2.742 67 I HA 0.336 3.285 4.170 -2.035 0.000 0.287 67 I C 1.197 177.421 176.117 0.178 0.000 1.186 67 I CA 1.958 63.405 61.300 0.245 0.000 1.417 67 I CB 0.171 38.051 38.000 -0.199 0.000 1.377 67 I HN 1.001 nan 8.210 nan 0.000 0.556 68 G N 6.454 115.384 108.800 0.216 0.000 2.175 68 G HA2 -0.178 2.561 3.960 -2.035 0.000 0.182 68 G HA3 -0.178 2.561 3.960 -2.035 0.000 0.182 68 G C 0.490 175.461 174.900 0.119 0.000 1.003 68 G CA -0.416 44.764 45.100 0.134 0.000 0.666 68 G HN 0.603 nan 8.290 nan 0.000 0.506 69 R N -0.285 120.303 120.500 0.147 0.000 2.661 69 R HA 0.256 3.375 4.340 -2.035 0.000 0.429 69 R C 0.803 177.146 176.300 0.072 0.000 1.044 69 R CA -0.106 56.051 56.100 0.096 0.000 1.065 69 R CB 0.472 30.828 30.300 0.093 0.000 1.377 69 R HN 0.281 nan 8.270 nan 0.000 0.600 70 E N 0.425 120.660 120.200 0.059 0.000 2.152 70 E HA -0.153 2.976 4.350 -2.035 0.000 0.192 70 E C 1.641 178.223 176.600 -0.029 0.000 0.983 70 E CA 0.880 57.275 56.400 -0.009 0.000 0.818 70 E CB 0.223 29.904 29.700 -0.032 0.000 0.758 70 E HN 0.054 nan 8.360 nan 0.000 0.467 71 Q N 0.709 120.503 119.800 -0.009 0.000 2.364 71 Q HA -0.089 3.030 4.340 -2.035 0.000 0.207 71 Q C 1.145 177.131 176.000 -0.023 0.000 0.970 71 Q CA 0.972 56.764 55.803 -0.018 0.000 0.888 71 Q CB 0.040 28.774 28.738 -0.006 0.000 0.951 71 Q HN 0.276 nan 8.270 nan 0.000 0.469 72 E N -1.364 118.829 120.200 -0.013 0.000 2.512 72 E HA 0.020 3.149 4.350 -2.035 0.000 0.195 72 E C -0.673 175.915 176.600 -0.021 0.000 1.083 72 E CA -0.306 56.086 56.400 -0.014 0.000 0.873 72 E CB 0.153 29.855 29.700 0.002 0.000 0.897 72 E HN 0.258 nan 8.360 nan 0.000 0.514 73 C N 0.015 119.293 119.300 -0.038 0.000 2.562 73 C HA 0.735 3.974 4.460 -2.035 0.000 0.332 73 C C 0.608 175.539 174.990 -0.098 0.000 1.201 73 C CA -1.137 57.848 59.018 -0.055 0.000 1.803 73 C CB 1.216 28.906 27.740 -0.083 0.000 2.328 73 C HN 0.407 nan 8.230 nan 0.000 0.500 74 A N 2.203 124.948 122.820 -0.125 0.000 2.429 74 A HA 0.469 3.568 4.320 -2.035 0.000 0.242 74 A C -2.418 175.088 177.584 -0.131 0.000 1.088 74 A CA -0.439 51.518 52.037 -0.134 0.000 0.784 74 A CB -0.818 18.087 19.000 -0.159 0.000 1.038 74 A HN 0.731 nan 8.150 nan 0.000 0.501 75 P HA 0.015 nan 4.420 nan 0.000 0.261 75 P C -0.201 177.013 177.300 -0.143 0.000 1.173 75 P CA 0.353 63.391 63.100 -0.103 0.000 0.760 75 P CB 0.316 31.975 31.700 -0.068 0.000 0.783 76 E N 2.669 122.774 120.200 -0.159 0.000 2.360 76 E HA 0.057 3.186 4.350 -2.035 0.000 0.269 76 E C 0.236 176.733 176.600 -0.171 0.000 1.022 76 E CA -0.237 56.034 56.400 -0.216 0.000 0.887 76 E CB 0.369 29.928 29.700 -0.235 0.000 0.990 76 E HN 0.357 nan 8.360 nan 0.000 0.426 77 L N 4.377 125.463 121.223 -0.230 0.000 2.269 77 L HA 0.212 3.331 4.340 -2.035 0.000 0.200 77 L C 0.246 177.120 176.870 0.006 0.000 1.069 77 L CA 0.299 55.067 54.840 -0.120 0.000 0.804 77 L CB 0.055 42.030 42.059 -0.141 0.000 0.987 77 L HN 0.577 nan 8.230 nan 0.000 0.468 78 F N -1.431 118.417 119.950 -0.171 0.000 2.858 78 F HA 0.619 3.916 4.527 -2.050 0.000 0.319 78 F C -0.977 174.695 175.800 -0.214 0.000 1.166 78 F CA -1.682 56.195 58.000 -0.204 0.000 0.899 78 F CB 0.926 39.819 39.000 -0.179 0.000 1.332 78 F HN -0.158 nan 8.300 nan 0.000 0.461 79 R N 0.453 120.965 120.500 0.020 0.000 2.869 79 R HA 0.949 4.068 4.340 -2.035 0.000 0.263 79 R C -2.300 174.083 176.300 0.139 0.000 1.066 79 R CA -1.269 54.801 56.100 -0.050 0.000 0.960 79 R CB 2.157 32.386 30.300 -0.118 0.000 1.221 79 R HN 0.592 nan 8.270 nan 0.000 0.474 80 V N 1.133 121.124 119.914 0.128 0.000 2.577 80 V HA 0.396 3.294 4.120 -2.035 0.000 0.303 80 V C -2.415 173.766 176.094 0.144 0.000 1.042 80 V CA -2.271 60.110 62.300 0.134 0.000 0.872 80 V CB 1.951 33.854 31.823 0.133 0.000 0.998 80 V HN 0.712 nan 8.190 nan 0.000 0.423 81 P HA 0.038 nan 4.420 nan 0.000 0.267 81 P C -0.529 176.816 177.300 0.075 0.000 1.200 81 P CA -0.059 63.090 63.100 0.082 0.000 0.772 81 P CB 0.387 32.130 31.700 0.072 0.000 0.855 82 D N 2.274 122.702 120.400 0.047 0.000 2.389 82 D HA -0.081 3.338 4.640 -2.035 0.000 0.263 82 D C 0.459 176.791 176.300 0.053 0.000 1.255 82 D CA 0.885 54.875 54.000 -0.018 0.000 0.914 82 D CB -0.505 40.298 40.800 0.005 0.000 1.116 82 D HN 0.446 nan 8.370 nan 0.000 0.502 83 H N 1.131 120.243 119.070 0.070 0.000 3.109 83 H HA -0.199 3.138 4.556 -2.032 0.000 0.245 83 H C -0.398 174.968 175.328 0.064 0.000 1.187 83 H CA 0.977 57.057 56.048 0.055 0.000 1.136 83 H CB -1.407 28.376 29.762 0.036 0.000 1.243 83 H HN 0.504 nan 8.280 nan 0.000 0.328 84 D N 1.645 122.136 120.400 0.152 0.000 2.317 84 D HA 0.122 3.541 4.640 -2.035 0.000 0.252 84 D C -1.274 175.125 176.300 0.164 0.000 1.174 84 D CA -1.943 52.139 54.000 0.137 0.000 0.866 84 D CB 1.343 42.212 40.800 0.116 0.000 1.127 84 D HN 0.058 nan 8.370 nan 0.000 0.467 85 P HA -0.132 nan 4.420 nan 0.000 0.217 85 P C 0.206 177.607 177.300 0.168 0.000 1.148 85 P CA 0.877 64.072 63.100 0.158 0.000 0.828 85 P CB 0.157 31.916 31.700 0.099 0.000 0.783 86 N N 0.597 119.349 118.700 0.088 0.000 3.188 86 N HA 0.006 3.525 4.740 -2.035 0.000 0.279 86 N C -0.301 175.203 175.510 -0.009 0.000 1.213 86 N CA -0.785 52.256 53.050 -0.016 0.000 1.138 86 N CB -0.477 37.993 38.487 -0.029 0.000 1.417 86 N HN 0.112 nan 8.380 nan 0.000 0.526 87 W N 1.643 122.947 121.300 0.006 0.000 2.170 87 W HA 0.300 3.737 4.660 -2.038 0.000 0.336 87 W C -0.034 176.486 176.519 0.001 0.000 1.283 87 W CA -0.633 56.710 57.345 -0.003 0.000 1.224 87 W CB 0.545 29.991 29.460 -0.024 0.000 1.132 87 W HN 0.203 nan 8.180 nan 0.000 0.571 88 K N 1.106 121.651 120.400 0.241 0.000 2.335 88 K HA 0.103 3.202 4.320 -2.035 0.000 0.195 88 K C 0.055 176.854 176.600 0.333 0.000 1.058 88 K CA 0.300 56.669 56.287 0.136 0.000 0.988 88 K CB 0.254 32.796 32.500 0.071 0.000 0.880 88 K HN 0.455 nan 8.250 nan 0.000 0.513 89 L N -2.179 119.292 121.223 0.412 0.000 2.540 89 L HA 0.573 3.692 4.340 -2.035 0.000 0.256 89 L C -1.638 175.243 176.870 0.018 0.000 1.001 89 L CA -1.026 53.981 54.840 0.278 0.000 0.843 89 L CB 1.948 44.059 42.059 0.087 0.000 1.436 89 L HN -0.239 nan 8.230 nan 0.000 0.410 90 R N 0.856 121.169 120.500 -0.312 0.000 2.725 90 R HA 0.859 3.978 4.340 -2.035 0.000 0.277 90 R C -1.646 174.310 176.300 -0.572 0.000 0.987 90 R CA -1.082 54.681 56.100 -0.561 0.000 0.901 90 R CB 2.734 32.486 30.300 -0.914 0.000 1.207 90 R HN 0.490 nan 8.270 nan 0.000 0.463 91 V N 4.463 123.942 119.914 -0.726 0.000 2.378 91 V HA 0.473 3.372 4.120 -2.035 0.000 0.288 91 V C -0.027 175.722 176.094 -0.576 0.000 1.016 91 V CA -0.569 61.308 62.300 -0.706 0.000 0.840 91 V CB 1.171 32.349 31.823 -1.076 0.000 0.994 91 V HN 0.629 nan 8.190 nan 0.000 0.431 92 I N 0.867 121.172 120.570 -0.442 0.000 2.957 92 I HA 0.716 3.665 4.170 -2.035 0.000 0.310 92 I C -0.040 175.926 176.117 -0.252 0.000 1.063 92 I CA -1.016 60.075 61.300 -0.349 0.000 1.033 92 I CB 1.968 39.742 38.000 -0.376 0.000 1.230 92 I HN 0.423 nan 8.210 nan 0.000 0.447 93 E N 2.389 122.473 120.200 -0.193 0.000 2.383 93 E HA 0.081 3.210 4.350 -2.035 0.000 0.264 93 E C -0.531 175.965 176.600 -0.174 0.000 1.050 93 E CA -0.398 55.918 56.400 -0.140 0.000 0.896 93 E CB 0.456 30.098 29.700 -0.097 0.000 0.982 93 E HN 0.445 nan 8.360 nan 0.000 0.424 94 N N 2.325 120.913 118.700 -0.187 0.000 2.497 94 N HA -0.043 3.476 4.740 -2.035 0.000 0.271 94 N C 0.483 175.843 175.510 -0.249 0.000 1.142 94 N CA -0.041 52.854 53.050 -0.257 0.000 0.965 94 N CB 1.038 39.220 38.487 -0.509 0.000 1.077 94 N HN 0.361 nan 8.380 nan 0.000 0.462 95 L N 4.983 126.019 121.223 -0.312 0.000 2.141 95 L HA 0.005 3.124 4.340 -2.035 0.000 0.209 95 L C -0.179 176.245 176.870 -0.744 0.000 1.094 95 L CA 1.574 56.081 54.840 -0.554 0.000 0.763 95 L CB -0.388 41.212 42.059 -0.766 0.000 0.908 95 L HN 0.558 nan 8.230 nan 0.000 0.437 96 Y N 0.856 121.105 120.300 -0.085 0.000 2.658 96 Y HA 0.422 3.751 4.550 -2.036 0.000 0.362 96 Y C -2.118 173.745 175.900 -0.062 0.000 1.017 96 Y CA -2.581 55.486 58.100 -0.055 0.000 1.134 96 Y CB -0.141 38.297 38.460 -0.038 0.000 1.144 96 Y HN 0.097 nan 8.280 nan 0.000 0.655 97 P HA 0.189 nan 4.420 nan 0.000 0.279 97 P C 0.391 177.831 177.300 0.233 0.000 1.239 97 P CA -0.027 63.131 63.100 0.098 0.000 0.789 97 P CB 2.142 33.879 31.700 0.061 0.000 0.933 98 A N 3.681 126.770 122.820 0.447 0.000 2.016 98 A HA 0.096 3.195 4.320 -2.035 0.000 0.217 98 A C 1.067 178.690 177.584 0.066 0.000 1.162 98 A CA 0.968 53.119 52.037 0.190 0.000 0.662 98 A CB -0.395 18.662 19.000 0.095 0.000 0.812 98 A HN 0.536 nan 8.150 nan 0.000 0.450 99 L N -1.303 119.947 121.223 0.045 0.000 2.333 99 L HA 0.466 3.585 4.340 -2.035 0.000 0.263 99 L C -0.154 176.689 176.870 -0.045 0.000 1.014 99 L CA -0.688 54.121 54.840 -0.050 0.000 0.820 99 L CB 2.208 44.165 42.059 -0.170 0.000 1.352 99 L HN 0.052 nan 8.230 nan 0.000 0.421 100 S N 0.673 116.342 115.700 -0.052 0.000 2.429 100 S HA 0.265 3.513 4.470 -2.035 0.000 0.302 100 S C 1.014 175.616 174.600 0.004 0.000 1.115 100 S CA -0.814 57.386 58.200 0.000 0.000 1.095 100 S CB 0.806 64.030 63.200 0.041 0.000 0.987 100 S HN 0.713 nan 8.310 nan 0.000 0.474 101 R N 3.863 124.372 120.500 0.015 0.000 2.237 101 R HA 0.015 3.134 4.340 -2.035 0.000 0.219 101 R C 0.147 176.576 176.300 0.214 0.000 1.080 101 R CA 0.869 57.028 56.100 0.098 0.000 0.995 101 R CB -0.535 29.927 30.300 0.270 0.000 0.875 101 R HN 0.442 nan 8.270 nan 0.000 0.462 102 N N 0.872 119.654 118.700 0.137 0.000 2.461 102 N HA 0.068 3.587 4.740 -2.035 0.000 0.188 102 N C 0.824 176.375 175.510 0.067 0.000 1.134 102 N CA 0.504 53.612 53.050 0.096 0.000 0.878 102 N CB 0.316 38.841 38.487 0.063 0.000 0.972 102 N HN 0.300 nan 8.380 nan 0.000 0.456 103 L N 0.030 121.321 121.223 0.115 0.000 2.741 103 L HA 0.203 3.322 4.340 -2.035 0.000 0.237 103 L C 1.860 178.624 176.870 -0.176 0.000 1.178 103 L CA 0.009 54.872 54.840 0.039 0.000 0.973 103 L CB 0.163 42.284 42.059 0.104 0.000 1.255 103 L HN 0.070 nan 8.230 nan 0.000 0.498 104 E N 0.824 120.777 120.200 -0.412 0.000 2.051 104 E HA -0.240 2.888 4.350 -2.035 0.000 0.192 104 E C 2.070 178.327 176.600 -0.572 0.000 0.991 104 E CA 2.145 57.888 56.400 -1.095 0.000 0.799 104 E CB 0.204 29.414 29.700 -0.816 0.000 0.748 104 E HN 0.516 nan 8.360 nan 0.000 0.449 105 T N -1.471 112.916 114.554 -0.277 0.000 2.788 105 T HA -0.180 2.948 4.350 -2.035 0.000 0.268 105 T C 1.813 176.429 174.700 -0.140 0.000 1.044 105 T CA 1.388 63.389 62.100 -0.164 0.000 1.139 105 T CB -0.307 68.508 68.868 -0.088 0.000 0.867 105 T HN 0.213 nan 8.240 nan 0.000 0.454 106 Q N 0.619 120.341 119.800 -0.130 0.000 2.297 106 Q HA 0.276 3.395 4.340 -2.035 0.000 0.204 106 Q C 0.312 176.260 176.000 -0.085 0.000 0.962 106 Q CA 0.346 56.101 55.803 -0.080 0.000 0.879 106 Q CB 0.137 28.848 28.738 -0.045 0.000 0.947 106 Q HN 0.511 nan 8.270 nan 0.000 0.462 117 T N 2.820 117.378 114.554 0.006 0.000 2.916 117 T HA 0.703 3.832 4.350 -2.035 0.000 0.298 117 T C -0.675 174.032 174.700 0.010 0.000 1.031 117 T CA -0.606 61.498 62.100 0.007 0.000 0.993 117 T CB 2.036 70.908 68.868 0.006 0.000 1.045 117 T HN 0.333 nan 8.240 nan 0.000 0.454 118 I N -0.250 120.327 120.570 0.013 0.000 2.969 118 I HA 0.841 3.790 4.170 -2.035 0.000 0.307 118 I C -0.016 176.115 176.117 0.024 0.000 1.149 118 I CA -1.641 59.670 61.300 0.019 0.000 1.008 118 I CB 1.801 39.816 38.000 0.025 0.000 1.232 118 I HN 0.470 nan 8.210 nan 0.000 0.435 119 V N 1.085 121.018 119.914 0.032 0.000 2.843 119 V HA 0.437 3.336 4.120 -2.035 0.000 0.305 119 V C 1.024 177.153 176.094 0.058 0.000 1.065 119 V CA 0.326 62.649 62.300 0.039 0.000 1.116 119 V CB 0.700 32.545 31.823 0.037 0.000 0.968 119 V HN 1.036 nan 8.190 nan 0.000 0.487 120 G N 3.682 112.509 108.800 0.044 0.000 3.455 120 G HA2 0.229 2.968 3.960 -2.035 0.000 0.250 120 G HA3 0.229 2.968 3.960 -2.035 0.000 0.250 120 G C -0.279 174.637 174.900 0.026 0.000 1.071 120 G CA -0.267 44.845 45.100 0.021 0.000 1.812 120 G HN 0.813 nan 8.290 nan 0.000 0.643 121 F N 1.818 121.707 119.950 -0.102 0.000 2.412 121 F HA 0.663 3.970 4.527 -2.033 0.000 0.348 121 F C 0.531 176.187 175.800 -0.239 0.000 1.102 121 F CA -0.208 57.689 58.000 -0.173 0.000 1.196 121 F CB 1.301 40.198 39.000 -0.172 0.000 1.144 121 F HN 0.347 nan 8.300 nan 0.000 0.541 122 G N 3.932 111.890 108.800 -1.403 0.000 2.320 122 G HA2 0.406 3.145 3.960 -2.035 0.000 0.296 122 G HA3 0.406 3.145 3.960 -2.035 0.000 0.296 122 G C -2.293 171.872 174.900 -1.225 0.000 1.306 122 G CA -1.013 43.195 45.100 -1.487 0.000 0.836 122 G HN 0.476 nan 8.290 nan 0.000 0.517 123 F N 0.404 120.098 119.950 -0.427 0.000 2.482 123 F HA 0.615 3.921 4.527 -2.036 0.000 0.331 123 F C 0.195 175.954 175.800 -0.068 0.000 1.115 123 F CA -0.631 57.243 58.000 -0.210 0.000 0.955 123 F CB 2.269 41.155 39.000 -0.189 0.000 1.136 123 F HN 0.555 nan 8.300 nan 0.000 0.452 124 H N 3.072 122.173 119.070 0.053 0.000 2.860 124 H HA 0.370 3.704 4.556 -2.037 0.000 0.312 124 H C -1.504 173.828 175.328 0.006 0.000 0.995 124 H CA -0.843 55.220 56.048 0.026 0.000 1.311 124 H CB 0.676 30.448 29.762 0.018 0.000 1.478 124 H HN 0.620 nan 8.280 nan 0.000 0.508 125 D N 3.822 124.337 120.400 0.192 0.000 2.419 125 D HA 0.287 3.706 4.640 -2.035 0.000 0.234 125 D C -0.533 175.730 176.300 -0.061 0.000 1.014 125 D CA -0.643 53.352 54.000 -0.007 0.000 0.919 125 D CB 3.054 43.825 40.800 -0.048 0.000 1.366 125 D HN 0.170 nan 8.370 nan 0.000 0.490 126 V N 1.026 120.842 119.914 -0.163 0.000 2.495 126 V HA 0.292 3.191 4.120 -2.035 0.000 0.298 126 V C -0.073 175.867 176.094 -0.256 0.000 1.031 126 V CA -0.826 61.358 62.300 -0.194 0.000 0.871 126 V CB 2.009 33.680 31.823 -0.254 0.000 0.988 126 V HN 0.293 nan 8.190 nan 0.000 0.432 127 V N 6.385 126.193 119.914 -0.176 0.000 2.333 127 V HA 0.432 3.331 4.120 -2.035 0.000 0.274 127 V C 0.017 176.006 176.094 -0.175 0.000 1.028 127 V CA -0.300 61.900 62.300 -0.168 0.000 0.851 127 V CB 1.198 33.028 31.823 0.011 0.000 1.000 127 V HN 0.660 nan 8.190 nan 0.000 0.456 128 I N 4.301 124.686 120.570 -0.309 0.000 2.352 128 I HA 0.268 3.217 4.170 -2.035 0.000 0.290 128 I C 1.063 177.177 176.117 -0.006 0.000 1.036 128 I CA 0.090 61.240 61.300 -0.250 0.000 1.336 128 I CB 1.134 38.796 38.000 -0.563 0.000 1.407 128 I HN 0.658 nan 8.210 nan 0.000 0.497 129 E N 3.009 123.283 120.200 0.123 0.000 2.474 129 E HA 0.092 3.221 4.350 -2.035 0.000 0.194 129 E C 0.130 176.836 176.600 0.177 0.000 1.041 129 E CA 0.061 56.533 56.400 0.119 0.000 0.874 129 E CB 0.606 30.364 29.700 0.097 0.000 0.914 129 E HN 0.527 nan 8.360 nan 0.000 0.498 130 S N -0.195 115.687 115.700 0.304 0.000 2.542 130 S HA 0.184 3.433 4.470 -2.035 0.000 0.276 130 S C -2.443 172.360 174.600 0.337 0.000 1.148 130 S CA -1.258 57.083 58.200 0.234 0.000 0.886 130 S CB 1.385 64.646 63.200 0.102 0.000 1.109 130 S HN -0.201 nan 8.310 nan 0.000 0.458 131 P HA 0.088 nan 4.420 nan 0.000 0.233 131 P C 0.027 177.308 177.300 -0.032 0.000 1.167 131 P CA 0.420 63.245 63.100 -0.459 0.000 0.770 131 P CB 0.014 31.181 31.700 -0.888 0.000 0.837 132 V N 0.783 120.682 119.914 -0.026 0.000 2.370 132 V HA 0.132 3.031 4.120 -2.035 0.000 0.279 132 V C 1.781 177.766 176.094 -0.182 0.000 1.029 132 V CA -0.229 62.041 62.300 -0.050 0.000 0.870 132 V CB 0.713 32.500 31.823 -0.061 0.000 0.984 132 V HN -0.010 nan 8.190 nan 0.000 0.451 133 H N 3.705 122.659 119.070 -0.193 0.000 2.353 133 H HA -0.138 3.198 4.556 -2.034 0.000 0.300 133 H C 2.175 177.360 175.328 -0.240 0.000 1.090 133 H CA 2.374 58.233 56.048 -0.315 0.000 1.327 133 H CB 0.391 30.127 29.762 -0.042 0.000 1.383 133 H HN 0.742 nan 8.280 nan 0.000 0.508 134 S N -0.294 115.368 115.700 -0.063 0.000 2.593 134 S HA 0.103 3.351 4.470 -2.035 0.000 0.217 134 S C 0.654 175.212 174.600 -0.070 0.000 0.966 134 S CA -0.311 57.859 58.200 -0.049 0.000 0.914 134 S CB 0.050 63.257 63.200 0.012 0.000 0.776 134 S HN 0.129 nan 8.310 nan 0.000 0.523 135 I N 2.999 123.509 120.570 -0.099 0.000 2.533 135 I HA 0.197 3.146 4.170 -2.035 0.000 0.284 135 I C 0.570 176.657 176.117 -0.049 0.000 1.109 135 I CA 0.336 61.601 61.300 -0.058 0.000 1.412 135 I CB 0.333 38.303 38.000 -0.051 0.000 1.396 135 I HN 0.426 nan 8.210 nan 0.000 0.543 136 Q N 3.969 123.768 119.800 -0.003 0.000 2.214 136 Q HA 0.156 3.275 4.340 -2.035 0.000 0.251 136 Q C 0.968 177.006 176.000 0.065 0.000 0.936 136 Q CA -0.753 55.068 55.803 0.030 0.000 0.894 136 Q CB 1.992 30.764 28.738 0.057 0.000 1.252 136 Q HN 0.467 nan 8.270 nan 0.000 0.448 137 L N 2.228 123.512 121.223 0.101 0.000 2.051 137 L HA -0.274 2.845 4.340 -2.035 0.000 0.214 137 L C 2.013 178.956 176.870 0.123 0.000 1.076 137 L CA 2.709 57.627 54.840 0.130 0.000 0.758 137 L CB -0.694 41.488 42.059 0.205 0.000 0.890 137 L HN 0.820 nan 8.230 nan 0.000 0.433 138 S N -2.246 113.536 115.700 0.137 0.000 2.515 138 S HA -0.097 3.152 4.470 -2.035 0.000 0.231 138 S C 1.510 176.149 174.600 0.065 0.000 0.987 138 S CA 0.767 59.026 58.200 0.098 0.000 0.936 138 S CB -0.641 62.614 63.200 0.091 0.000 0.766 138 S HN 0.547 nan 8.310 nan 0.000 0.528 139 D N 1.477 121.912 120.400 0.059 0.000 2.277 139 D HA 0.205 3.624 4.640 -2.035 0.000 0.208 139 D C 0.779 177.099 176.300 0.034 0.000 0.962 139 D CA 0.225 54.249 54.000 0.040 0.000 0.865 139 D CB -0.143 40.674 40.800 0.029 0.000 0.939 139 D HN 0.484 nan 8.370 nan 0.000 0.510 140 I N 2.458 123.052 120.570 0.040 0.000 2.754 140 I HA -0.066 2.883 4.170 -2.035 0.000 0.285 140 I C 0.653 176.789 176.117 0.032 0.000 1.166 140 I CA -0.551 60.769 61.300 0.033 0.000 1.417 140 I CB 0.398 38.422 38.000 0.040 0.000 1.382 140 I HN -0.085 nan 8.210 nan 0.000 0.588 141 D N 5.793 126.209 120.400 0.026 0.000 2.362 141 D HA 0.118 3.536 4.640 -2.035 0.000 0.242 141 D C -2.085 174.232 176.300 0.029 0.000 1.132 141 D CA -1.990 52.025 54.000 0.026 0.000 0.907 141 D CB 0.392 41.205 40.800 0.022 0.000 1.195 141 D HN 0.156 nan 8.370 nan 0.000 0.429 142 P HA -0.194 nan 4.420 nan 0.000 0.217 142 P C 1.490 178.810 177.300 0.033 0.000 1.151 142 P CA 0.872 63.993 63.100 0.035 0.000 0.849 142 P CB 0.154 31.879 31.700 0.042 0.000 0.787 143 V N -0.361 119.571 119.914 0.031 0.000 2.358 143 V HA -0.163 2.735 4.120 -2.035 0.000 0.246 143 V C 2.575 178.682 176.094 0.021 0.000 1.047 143 V CA 2.478 64.795 62.300 0.027 0.000 1.035 143 V CB -1.828 30.010 31.823 0.025 0.000 0.658 143 V HN 0.185 nan 8.190 nan 0.000 0.452 144 G N -0.177 108.636 108.800 0.021 0.000 2.408 144 G HA2 -0.176 2.563 3.960 -2.035 0.000 0.217 144 G HA3 -0.176 2.563 3.960 -2.035 0.000 0.217 144 G C 1.560 176.467 174.900 0.012 0.000 1.150 144 G CA 0.847 45.958 45.100 0.018 0.000 0.776 144 G HN 0.488 nan 8.290 nan 0.000 0.542 145 I N 1.328 121.908 120.570 0.017 0.000 2.226 145 I HA -0.088 2.860 4.170 -2.035 0.000 0.245 145 I C 3.113 179.226 176.117 -0.007 0.000 1.100 145 I CA 0.928 62.234 61.300 0.010 0.000 1.374 145 I CB -0.627 37.388 38.000 0.025 0.000 1.057 145 I HN 0.233 nan 8.210 nan 0.000 0.413 146 G N 0.936 109.742 108.800 0.009 0.000 2.505 146 G HA2 -0.294 2.445 3.960 -2.035 0.000 0.220 146 G HA3 -0.294 2.445 3.960 -2.035 0.000 0.220 146 G C 1.263 176.159 174.900 -0.007 0.000 1.145 146 G CA 1.258 46.366 45.100 0.012 0.000 0.761 146 G HN 0.313 nan 8.290 nan 0.000 0.571 147 D N 0.536 120.931 120.400 -0.009 0.000 2.123 147 D HA -0.083 3.335 4.640 -2.035 0.000 0.196 147 D C 2.534 178.803 176.300 -0.052 0.000 0.992 147 D CA 0.597 54.590 54.000 -0.011 0.000 0.833 147 D CB -0.196 40.609 40.800 0.009 0.000 0.954 147 D HN 0.397 nan 8.370 nan 0.000 0.455 148 I N 0.535 121.042 120.570 -0.105 0.000 2.226 148 I HA -0.241 2.708 4.170 -2.035 0.000 0.245 148 I C 2.395 178.215 176.117 -0.494 0.000 1.100 148 I CA 0.684 61.821 61.300 -0.272 0.000 1.374 148 I CB -0.118 37.731 38.000 -0.251 0.000 1.057 148 I HN -0.044 nan 8.210 nan 0.000 0.413 149 L N 0.010 121.074 121.223 -0.265 0.000 2.083 149 L HA -0.223 2.896 4.340 -2.035 0.000 0.209 149 L C 2.415 179.339 176.870 0.089 0.000 1.083 149 L CA 0.985 55.808 54.840 -0.028 0.000 0.752 149 L CB -0.499 41.657 42.059 0.161 0.000 0.899 149 L HN 0.234 nan 8.230 nan 0.000 0.433 150 I N 0.101 120.674 120.570 0.004 0.000 2.394 150 I HA -0.196 2.753 4.170 -2.035 0.000 0.251 150 I C 2.761 178.903 176.117 0.042 0.000 1.136 150 I CA 1.373 62.677 61.300 0.006 0.000 1.425 150 I CB -1.401 36.589 38.000 -0.017 0.000 1.079 150 I HN 0.179 nan 8.210 nan 0.000 0.425 151 A N 0.371 123.219 122.820 0.047 0.000 1.898 151 A HA -0.216 2.883 4.320 -2.035 0.000 0.216 151 A C 2.165 179.923 177.584 0.290 0.000 1.181 151 A CA 1.185 53.340 52.037 0.196 0.000 0.620 151 A CB -0.870 18.231 19.000 0.169 0.000 0.819 151 A HN 0.306 nan 8.150 nan 0.000 0.442 152 Y N 0.421 120.834 120.300 0.188 0.000 2.114 152 Y HA -0.269 3.017 4.550 -2.107 0.000 0.282 152 Y C 2.364 178.393 175.900 0.214 0.000 1.165 152 Y CA 1.426 59.634 58.100 0.180 0.000 1.148 152 Y CB -0.878 37.694 38.460 0.188 0.000 0.972 152 Y HN 0.428 nan 8.280 nan 0.000 0.504 153 K N 0.802 121.436 120.400 0.389 0.000 2.032 153 K HA -0.280 2.819 4.320 -2.035 0.000 0.209 153 K C 2.294 178.940 176.600 0.076 0.000 1.048 153 K CA 2.082 58.475 56.287 0.177 0.000 0.927 153 K CB -0.245 32.252 32.500 -0.006 0.000 0.712 153 K HN 0.238 nan 8.250 nan 0.000 0.441 154 K N 0.365 120.777 120.400 0.020 0.000 2.020 154 K HA -0.247 2.852 4.320 -2.035 0.000 0.212 154 K C 2.364 178.922 176.600 -0.069 0.000 1.050 154 K CA 1.851 58.056 56.287 -0.138 0.000 0.929 154 K CB -0.170 32.069 32.500 -0.434 0.000 0.714 154 K HN -0.004 nan 8.250 nan 0.000 0.443 155 R N 1.200 121.782 120.500 0.135 0.000 2.081 155 R HA -0.026 3.093 4.340 -2.035 0.000 0.235 155 R C 2.027 178.347 176.300 0.033 0.000 1.131 155 R CA 1.518 57.729 56.100 0.185 0.000 0.960 155 R CB -0.577 29.892 30.300 0.283 0.000 0.856 155 R HN 0.341 nan 8.270 nan 0.000 0.436 156 I N 0.818 121.398 120.570 0.016 0.000 2.151 156 I HA -0.344 2.605 4.170 -2.035 0.000 0.243 156 I C 1.664 177.688 176.117 -0.155 0.000 1.080 156 I CA 1.530 62.771 61.300 -0.099 0.000 1.339 156 I CB -0.495 37.422 38.000 -0.138 0.000 1.039 156 I HN 0.266 nan 8.210 nan 0.000 0.409 157 N N 0.565 119.193 118.700 -0.119 0.000 2.244 157 N HA -0.169 3.350 4.740 -2.035 0.000 0.183 157 N C 1.850 177.316 175.510 -0.074 0.000 1.016 157 N CA 1.127 54.115 53.050 -0.102 0.000 0.866 157 N CB -0.190 38.261 38.487 -0.059 0.000 0.980 157 N HN 0.521 nan 8.380 nan 0.000 0.430 158 Q N 0.564 120.323 119.800 -0.068 0.000 2.020 158 Q HA -0.051 3.068 4.340 -2.035 0.000 0.202 158 Q C 2.195 178.184 176.000 -0.018 0.000 0.982 158 Q CA 1.071 56.842 55.803 -0.053 0.000 0.838 158 Q CB -0.153 28.555 28.738 -0.050 0.000 0.899 158 Q HN 0.386 nan 8.270 nan 0.000 0.423 159 I N 0.915 121.458 120.570 -0.044 0.000 2.208 159 I HA -0.265 2.683 4.170 -2.035 0.000 0.245 159 I C 2.347 178.551 176.117 0.145 0.000 1.097 159 I CA 0.962 62.270 61.300 0.013 0.000 1.363 159 I CB -0.452 37.525 38.000 -0.039 0.000 1.051 159 I HN 0.147 nan 8.210 nan 0.000 0.413 160 A N 0.165 123.001 122.820 0.027 0.000 2.186 160 A HA -0.230 2.869 4.320 -2.035 0.000 0.219 160 A C 2.125 179.739 177.584 0.050 0.000 1.159 160 A CA 1.296 53.347 52.037 0.025 0.000 0.680 160 A CB -0.607 18.350 19.000 -0.071 0.000 0.787 160 A HN 0.540 nan 8.150 nan 0.000 0.467 161 Q N -0.433 119.383 119.800 0.028 0.000 2.436 161 Q HA -0.040 3.079 4.340 -2.035 0.000 0.209 161 Q C -0.190 175.754 176.000 -0.095 0.000 0.965 161 Q CA 0.472 56.240 55.803 -0.059 0.000 0.910 161 Q CB 0.018 28.672 28.738 -0.139 0.000 0.980 161 Q HN 0.737 nan 8.270 nan 0.000 0.491 162 H N 0.148 119.285 119.070 0.111 0.000 2.594 162 H HA 0.016 3.348 4.556 -2.040 0.000 0.304 162 H C -0.014 175.411 175.328 0.161 0.000 1.068 162 H CA -0.245 55.913 56.048 0.184 0.000 1.308 162 H CB 1.479 31.473 29.762 0.386 0.000 1.409 162 H HN 0.137 nan 8.280 nan 0.000 0.460 163 D N 2.096 122.613 120.400 0.194 0.000 2.264 163 D HA -0.144 3.274 4.640 -2.035 0.000 0.208 163 D C 1.588 177.987 176.300 0.166 0.000 0.966 163 D CA 1.180 55.264 54.000 0.140 0.000 0.864 163 D CB 0.465 41.314 40.800 0.082 0.000 0.933 163 D HN 0.486 nan 8.370 nan 0.000 0.499 164 S N -0.631 115.203 115.700 0.223 0.000 2.522 164 S HA 0.042 3.290 4.470 -2.035 0.000 0.227 164 S C 0.872 175.646 174.600 0.291 0.000 0.986 164 S CA -0.153 58.182 58.200 0.226 0.000 0.929 164 S CB 0.126 63.423 63.200 0.161 0.000 0.769 164 S HN 0.098 nan 8.310 nan 0.000 0.529 165 I N 3.349 124.093 120.570 0.291 0.000 2.365 165 I HA 0.341 3.290 4.170 -2.035 0.000 0.291 165 I C 0.449 176.656 176.117 0.149 0.000 1.004 165 I CA -0.355 61.063 61.300 0.197 0.000 1.311 165 I CB 0.943 39.073 38.000 0.218 0.000 1.401 165 I HN 0.168 nan 8.210 nan 0.000 0.491 166 N N 4.605 123.382 118.700 0.128 0.000 2.273 166 N HA 0.050 3.569 4.740 -2.035 0.000 0.192 166 N C -0.627 175.008 175.510 0.209 0.000 1.132 166 N CA 0.307 53.444 53.050 0.145 0.000 0.887 166 N CB 1.389 39.953 38.487 0.129 0.000 1.048 166 N HN 0.608 nan 8.380 nan 0.000 0.490 167 Y N 0.116 120.427 120.300 0.019 0.000 2.558 167 Y HA 0.459 3.804 4.550 -2.009 0.000 0.333 167 Y C -1.771 174.119 175.900 -0.017 0.000 1.125 167 Y CA -0.876 57.225 58.100 0.002 0.000 1.039 167 Y CB 1.378 39.833 38.460 -0.009 0.000 1.331 167 Y HN -0.242 nan 8.280 nan 0.000 0.456 168 I N 4.906 124.991 120.570 -0.808 0.000 2.447 168 I HA 0.292 3.241 4.170 -2.035 0.000 0.287 168 I C -1.132 174.626 176.117 -0.599 0.000 1.023 168 I CA -0.829 60.178 61.300 -0.489 0.000 1.083 168 I CB 1.912 39.724 38.000 -0.314 0.000 1.245 168 I HN 0.480 nan 8.210 nan 0.000 0.434 169 Q N 6.003 125.671 119.800 -0.221 0.000 2.360 169 Q HA 0.419 3.538 4.340 -2.035 0.000 0.254 169 Q C -1.316 174.657 176.000 -0.046 0.000 0.975 169 Q CA -0.376 55.379 55.803 -0.080 0.000 0.912 169 Q CB 1.350 30.122 28.738 0.056 0.000 1.212 169 Q HN 0.503 nan 8.270 nan 0.000 0.452 170 V N 6.939 126.724 119.914 -0.215 0.000 2.432 170 V HA 0.604 3.503 4.120 -2.035 0.000 0.275 170 V C -0.329 175.675 176.094 -0.151 0.000 1.043 170 V CA -0.341 61.746 62.300 -0.354 0.000 0.925 170 V CB -0.153 31.208 31.823 -0.771 0.000 0.985 170 V HN 0.714 nan 8.190 nan 0.000 0.466 171 F N 2.327 122.097 119.950 -0.301 0.000 2.668 171 F HA 0.791 4.094 4.527 -2.040 0.000 0.309 171 F C -0.954 174.637 175.800 -0.347 0.000 1.117 171 F CA -1.256 56.593 58.000 -0.250 0.000 0.951 171 F CB 1.987 40.872 39.000 -0.192 0.000 1.323 171 F HN 0.348 nan 8.300 nan 0.000 0.451 172 K N 1.831 121.950 120.400 -0.469 0.000 2.378 172 K HA 0.509 3.608 4.320 -2.035 0.000 0.252 172 K C -1.686 174.712 176.600 -0.337 0.000 0.931 172 K CA -0.870 55.038 56.287 -0.632 0.000 0.794 172 K CB 1.460 33.275 32.500 -1.143 0.000 1.181 172 K HN 0.807 nan 8.250 nan 0.000 0.425 173 N N 3.124 121.635 118.700 -0.314 0.000 2.342 173 N HA 0.174 3.692 4.740 -2.035 0.000 0.293 173 N C -1.436 173.824 175.510 -0.418 0.000 1.026 173 N CA -0.514 52.383 53.050 -0.254 0.000 0.857 173 N CB 2.011 40.452 38.487 -0.077 0.000 1.256 173 N HN 0.558 nan 8.380 nan 0.000 0.484 174 Q N 1.108 120.585 119.800 -0.538 0.000 2.310 174 Q HA 0.566 3.685 4.340 -2.035 0.000 0.270 174 Q C -0.638 175.175 176.000 -0.311 0.000 1.025 174 Q CA -0.657 54.834 55.803 -0.520 0.000 0.772 174 Q CB 1.103 29.293 28.738 -0.914 0.000 1.253 174 Q HN 0.797 nan 8.270 nan 0.000 0.450 175 G N 1.754 110.458 108.800 -0.160 0.000 2.907 175 G HA2 -0.014 2.725 3.960 -2.035 0.000 0.686 175 G HA3 -0.014 2.725 3.960 -2.035 0.000 0.686 175 G C 0.315 175.185 174.900 -0.049 0.000 1.115 175 G CA -0.282 44.768 45.100 -0.082 0.000 0.760 175 G HN 0.903 nan 8.290 nan 0.000 0.620 176 A N 1.451 124.258 122.820 -0.020 0.000 1.908 176 A HA 0.080 3.179 4.320 -2.035 0.000 0.218 176 A C 2.776 180.355 177.584 -0.007 0.000 1.181 176 A CA 3.166 55.199 52.037 -0.007 0.000 0.627 176 A CB -0.652 18.347 19.000 -0.001 0.000 0.818 176 A HN 2.385 nan 8.150 nan 0.000 0.445 177 S N -0.839 114.856 115.700 -0.009 0.000 2.522 177 S HA 0.339 3.588 4.470 -2.035 0.000 0.227 177 S C 1.455 176.050 174.600 -0.008 0.000 0.986 177 S CA 0.789 58.987 58.200 -0.003 0.000 0.929 177 S CB -0.197 63.005 63.200 0.004 0.000 0.769 177 S HN 0.909 nan 8.310 nan 0.000 0.529 178 A N 0.428 123.233 122.820 -0.026 0.000 2.379 178 A HA 0.654 3.752 4.320 -2.035 0.000 0.236 178 A C 1.523 179.090 177.584 -0.029 0.000 1.272 178 A CA 0.168 52.182 52.037 -0.039 0.000 0.886 178 A CB -0.911 18.044 19.000 -0.075 0.000 0.962 178 A HN 1.407 nan 8.150 nan 0.000 0.504 179 G N -1.773 107.022 108.800 -0.009 0.000 2.157 179 G HA2 0.100 2.838 3.960 -2.035 0.000 0.239 179 G HA3 0.100 2.838 3.960 -2.035 0.000 0.239 179 G C 0.454 175.381 174.900 0.046 0.000 0.982 179 G CA 0.136 45.247 45.100 0.019 0.000 0.650 179 G HN 1.586 nan 8.290 nan 0.000 0.527 180 A N 0.363 123.196 122.820 0.022 0.000 2.425 180 A HA 0.724 3.823 4.320 -2.035 0.000 0.249 180 A C 1.399 179.024 177.584 0.067 0.000 1.084 180 A CA 1.159 53.233 52.037 0.062 0.000 0.781 180 A CB 0.565 19.574 19.000 0.015 0.000 1.019 180 A HN 1.619 nan 8.150 nan 0.000 0.490 181 S N 0.863 116.620 115.700 0.096 0.000 2.578 181 S HA 0.443 3.692 4.470 -2.035 0.000 0.228 181 S C 0.216 174.821 174.600 0.009 0.000 1.022 181 S CA -0.112 58.109 58.200 0.035 0.000 0.967 181 S CB -0.118 63.091 63.200 0.015 0.000 0.914 181 S HN 0.622 nan 8.310 nan 0.000 0.515 182 M N 1.613 121.247 119.600 0.057 0.000 2.446 182 M HA 0.373 3.632 4.480 -2.035 0.000 0.294 182 M C 0.406 176.785 176.300 0.132 0.000 1.158 182 M CA -0.358 54.945 55.300 0.006 0.000 0.899 182 M CB 2.524 34.981 32.600 -0.237 0.000 1.687 182 M HN 0.172 nan 8.290 nan 0.000 0.455 183 S N -0.572 115.180 115.700 0.088 0.000 2.478 183 S HA 0.018 3.267 4.470 -2.035 0.000 0.222 183 S C 0.567 175.165 174.600 -0.004 0.000 1.008 183 S CA 0.264 58.500 58.200 0.061 0.000 0.928 183 S CB -0.412 62.825 63.200 0.062 0.000 0.781 183 S HN 0.804 nan 8.310 nan 0.000 0.518 184 H N 2.569 121.526 119.070 -0.188 0.000 3.034 184 H HA 0.266 3.600 4.556 -2.037 0.000 0.324 184 H C 0.221 175.649 175.328 0.167 0.000 1.015 184 H CA 0.351 56.256 56.048 -0.238 0.000 1.429 184 H CB 0.343 30.051 29.762 -0.090 0.000 1.429 184 H HN 0.235 nan 8.280 nan 0.000 0.585 185 S N 4.837 120.663 115.700 0.210 0.000 2.546 185 S HA 0.027 3.275 4.470 -2.035 0.000 0.290 185 S C -0.791 174.024 174.600 0.359 0.000 1.262 185 S CA -0.016 58.319 58.200 0.224 0.000 1.083 185 S CB -0.354 62.899 63.200 0.088 0.000 0.859 185 S HN 0.818 nan 8.310 nan 0.000 0.495 186 H N 0.710 119.825 119.070 0.075 0.000 3.037 186 H HA 0.607 3.942 4.556 -2.035 0.000 0.336 186 H C -1.251 174.037 175.328 -0.067 0.000 1.323 186 H CA -0.779 55.272 56.048 0.005 0.000 1.159 186 H CB 0.613 30.384 29.762 0.016 0.000 1.882 186 H HN 0.568 nan 8.280 nan 0.000 0.535 187 S N 0.898 116.522 115.700 -0.126 0.000 2.732 187 S HA 0.665 3.914 4.470 -2.035 0.000 0.293 187 S C -0.768 173.664 174.600 -0.279 0.000 1.159 187 S CA -0.993 57.035 58.200 -0.287 0.000 0.847 187 S CB 3.042 66.155 63.200 -0.146 0.000 1.169 187 S HN 0.736 nan 8.310 nan 0.000 0.501 188 Q N -0.473 118.959 119.800 -0.613 0.000 2.501 188 Q HA 0.638 3.757 4.340 -2.035 0.000 0.288 188 Q C -1.586 174.062 176.000 -0.586 0.000 1.051 188 Q CA -0.696 54.749 55.803 -0.595 0.000 0.788 188 Q CB 2.581 30.837 28.738 -0.804 0.000 1.469 188 Q HN 0.698 nan 8.270 nan 0.000 0.416 189 M N 1.792 121.262 119.600 -0.217 0.000 2.386 189 M HA 0.544 3.803 4.480 -2.035 0.000 0.293 189 M C -1.311 175.016 176.300 0.046 0.000 1.120 189 M CA -0.625 54.610 55.300 -0.108 0.000 0.909 189 M CB 2.491 35.028 32.600 -0.106 0.000 1.661 189 M HN 0.576 nan 8.290 nan 0.000 0.452 190 M N 2.928 122.555 119.600 0.045 0.000 2.142 190 M HA 0.742 4.001 4.480 -2.035 0.000 0.299 190 M C -1.430 174.840 176.300 -0.050 0.000 0.960 190 M CA -0.122 55.158 55.300 -0.035 0.000 0.920 190 M CB 1.642 34.180 32.600 -0.104 0.000 1.541 190 M HN 0.778 nan 8.290 nan 0.000 0.429 191 A N 6.296 129.088 122.820 -0.047 0.000 2.276 191 A HA 0.814 3.913 4.320 -2.035 0.000 0.316 191 A C -1.309 176.181 177.584 -0.157 0.000 1.229 191 A CA -0.606 51.401 52.037 -0.050 0.000 0.851 191 A CB 0.390 19.457 19.000 0.111 0.000 1.165 191 A HN 0.892 nan 8.150 nan 0.000 0.513 192 L N 4.008 125.180 121.223 -0.085 0.000 2.342 192 L HA 0.491 3.609 4.340 -2.035 0.000 0.271 192 L C -1.606 175.240 176.870 -0.041 0.000 1.008 192 L CA -2.030 52.759 54.840 -0.084 0.000 0.818 192 L CB 2.690 44.756 42.059 0.011 0.000 1.296 192 L HN 0.527 nan 8.230 nan 0.000 0.427 193 P HA -0.005 nan 4.420 nan 0.000 0.245 193 P C -0.239 177.100 177.300 0.064 0.000 1.212 193 P CA 0.461 63.595 63.100 0.057 0.000 0.774 193 P CB 0.246 32.008 31.700 0.102 0.000 0.999 194 V N -4.420 115.522 119.914 0.048 0.000 3.007 194 V HA 0.501 3.400 4.120 -2.035 0.000 0.311 194 V C -0.385 175.739 176.094 0.049 0.000 1.120 194 V CA -1.328 60.998 62.300 0.043 0.000 0.980 194 V CB 2.168 34.001 31.823 0.018 0.000 1.033 194 V HN -0.361 nan 8.190 nan 0.000 0.429 195 V N 4.859 124.789 119.914 0.027 0.000 2.427 195 V HA 0.366 3.265 4.120 -2.035 0.000 0.268 195 V C -1.511 174.525 176.094 -0.097 0.000 1.046 195 V CA -0.762 61.517 62.300 -0.035 0.000 0.970 195 V CB 0.804 32.614 31.823 -0.022 0.000 1.001 195 V HN 0.978 nan 8.190 nan 0.000 0.476 196 P HA 0.314 nan 4.420 nan 0.000 0.276 196 P C -2.353 174.866 177.300 -0.136 0.000 1.261 196 P CA -1.817 61.197 63.100 -0.143 0.000 0.800 196 P CB 0.537 32.143 31.700 -0.157 0.000 1.066 197 P HA -0.161 nan 4.420 nan 0.000 0.215 197 P C 1.648 178.924 177.300 -0.041 0.000 1.153 197 P CA 2.178 65.250 63.100 -0.046 0.000 0.853 197 P CB -0.596 31.092 31.700 -0.020 0.000 0.788 198 T N -3.155 111.373 114.554 -0.042 0.000 2.788 198 T HA -0.106 3.022 4.350 -2.035 0.000 0.268 198 T C 1.784 176.461 174.700 -0.038 0.000 1.044 198 T CA 1.332 63.427 62.100 -0.009 0.000 1.139 198 T CB -1.488 67.409 68.868 0.049 0.000 0.867 198 T HN -0.109 nan 8.240 nan 0.000 0.454 199 V N 1.668 121.496 119.914 -0.142 0.000 2.323 199 V HA -0.125 2.774 4.120 -2.035 0.000 0.244 199 V C 3.086 179.134 176.094 -0.076 0.000 1.041 199 V CA 1.922 64.114 62.300 -0.180 0.000 1.025 199 V CB -1.052 30.462 31.823 -0.515 0.000 0.656 199 V HN 0.498 nan 8.190 nan 0.000 0.451 200 S N 0.255 115.912 115.700 -0.072 0.000 2.370 200 S HA -0.203 3.046 4.470 -2.035 0.000 0.226 200 S C 2.263 176.868 174.600 0.008 0.000 1.033 200 S CA 1.809 59.998 58.200 -0.018 0.000 1.011 200 S CB -0.345 62.842 63.200 -0.020 0.000 0.852 200 S HN 0.589 nan 8.310 nan 0.000 0.457 201 S N 0.977 116.678 115.700 0.003 0.000 2.356 201 S HA -0.121 3.128 4.470 -2.035 0.000 0.223 201 S C 1.927 176.544 174.600 0.029 0.000 1.032 201 S CA 1.252 59.462 58.200 0.016 0.000 1.005 201 S CB -0.263 62.946 63.200 0.015 0.000 0.867 201 S HN 0.496 nan 8.310 nan 0.000 0.449 202 R N 0.871 121.393 120.500 0.035 0.000 2.081 202 R HA -0.000 3.119 4.340 -2.035 0.000 0.235 202 R C 2.146 178.508 176.300 0.102 0.000 1.131 202 R CA 1.105 57.243 56.100 0.063 0.000 0.960 202 R CB -0.366 29.980 30.300 0.077 0.000 0.856 202 R HN 0.339 nan 8.270 nan 0.000 0.436 203 L N 0.639 121.926 121.223 0.107 0.000 2.046 203 L HA -0.203 2.915 4.340 -2.035 0.000 0.208 203 L C 1.981 178.937 176.870 0.143 0.000 1.077 203 L CA 1.408 56.355 54.840 0.179 0.000 0.747 203 L CB -0.476 41.670 42.059 0.145 0.000 0.896 203 L HN 0.240 nan 8.230 nan 0.000 0.432 204 D N -0.007 120.437 120.400 0.073 0.000 2.092 204 D HA -0.159 3.260 4.640 -2.035 0.000 0.193 204 D C 2.087 178.387 176.300 0.000 0.000 0.994 204 D CA 1.651 55.669 54.000 0.030 0.000 0.828 204 D CB -0.460 40.355 40.800 0.024 0.000 0.963 204 D HN 0.347 nan 8.370 nan 0.000 0.450 205 G N 0.012 108.821 108.800 0.014 0.000 2.402 205 G HA2 -0.221 2.518 3.960 -2.035 0.000 0.216 205 G HA3 -0.221 2.518 3.960 -2.035 0.000 0.216 205 G C 1.702 176.613 174.900 0.019 0.000 1.162 205 G CA 1.837 46.940 45.100 0.005 0.000 0.777 205 G HN 0.428 nan 8.290 nan 0.000 0.539 206 T N -0.753 113.827 114.554 0.043 0.000 2.867 206 T HA -0.016 3.113 4.350 -2.035 0.000 0.268 206 T C 2.120 176.711 174.700 -0.182 0.000 1.057 206 T CA 1.637 63.787 62.100 0.085 0.000 1.136 206 T CB -0.148 68.871 68.868 0.252 0.000 0.874 206 T HN 0.369 nan 8.240 nan 0.000 0.466 207 K N 1.175 121.269 120.400 -0.510 0.000 2.009 207 K HA -0.197 2.902 4.320 -2.035 0.000 0.210 207 K C 1.981 178.390 176.600 -0.319 0.000 1.049 207 K CA 2.021 57.747 56.287 -0.935 0.000 0.929 207 K CB -0.378 31.808 32.500 -0.524 0.000 0.714 207 K HN 0.204 nan 8.250 nan 0.000 0.440 208 D N -0.330 119.993 120.400 -0.129 0.000 2.133 208 D HA -0.227 3.192 4.640 -2.035 0.000 0.192 208 D C 1.720 178.022 176.300 0.003 0.000 1.001 208 D CA 1.387 55.364 54.000 -0.038 0.000 0.844 208 D CB -0.445 40.353 40.800 -0.004 0.000 0.944 208 D HN 0.350 nan 8.370 nan 0.000 0.447 209 Y N -0.267 119.991 120.300 -0.070 0.000 2.181 209 Y HA -0.218 3.110 4.550 -2.035 0.000 0.288 209 Y C 2.238 178.132 175.900 -0.011 0.000 1.146 209 Y CA 1.330 59.406 58.100 -0.039 0.000 1.164 209 Y CB -0.362 38.088 38.460 -0.018 0.000 0.982 209 Y HN -0.040 nan 8.280 nan 0.000 0.515 210 F N 1.067 120.961 119.950 -0.092 0.000 2.171 210 F HA -0.161 3.147 4.527 -2.031 0.000 0.300 210 F C 2.114 177.822 175.800 -0.153 0.000 1.090 210 F CA 2.007 59.941 58.000 -0.110 0.000 1.293 210 F CB -0.283 38.700 39.000 -0.027 0.000 1.013 210 F HN 0.071 nan 8.300 nan 0.000 0.486 211 E N -0.279 119.872 120.200 -0.081 0.000 2.153 211 E HA -0.191 2.938 4.350 -2.035 0.000 0.194 211 E C 1.883 178.358 176.600 -0.207 0.000 0.988 211 E CA 1.197 57.520 56.400 -0.128 0.000 0.811 211 E CB -0.056 29.620 29.700 -0.041 0.000 0.746 211 E HN 0.429 nan 8.360 nan 0.000 0.466 212 E N -0.686 119.372 120.200 -0.236 0.000 2.276 212 E HA -0.037 3.092 4.350 -2.035 0.000 0.193 212 E C 1.949 178.342 176.600 -0.345 0.000 0.983 212 E CA 1.267 57.519 56.400 -0.246 0.000 0.861 212 E CB 0.396 29.985 29.700 -0.184 0.000 0.817 212 E HN 0.342 nan 8.360 nan 0.000 0.485 213 T N -4.191 110.058 114.554 -0.507 0.000 2.959 213 T HA 0.314 3.443 4.350 -2.035 0.000 0.254 213 T C 1.538 175.969 174.700 -0.449 0.000 1.003 213 T CA 0.667 62.460 62.100 -0.512 0.000 0.950 213 T CB 0.659 69.057 68.868 -0.783 0.000 1.090 213 T HN 0.155 nan 8.240 nan 0.000 0.503 214 G N 1.711 110.145 108.800 -0.609 0.000 2.168 214 G HA2 -0.266 2.473 3.960 -2.035 0.000 0.263 214 G HA3 -0.266 2.473 3.960 -2.035 0.000 0.263 214 G C -0.135 174.473 174.900 -0.488 0.000 0.977 214 G CA 0.597 45.237 45.100 -0.766 0.000 0.659 214 G HN 0.728 nan 8.290 nan 0.000 0.533 215 K N -0.799 119.459 120.400 -0.236 0.000 2.267 215 K HA 0.615 3.714 4.320 -2.035 0.000 0.246 215 K C 0.057 176.932 176.600 0.458 0.000 0.954 215 K CA -0.615 55.748 56.287 0.127 0.000 0.824 215 K CB 2.192 34.749 32.500 0.096 0.000 1.167 215 K HN 0.295 nan 8.250 nan 0.000 0.431 216 C N 2.903 122.451 119.300 0.414 0.000 2.394 216 C HA 0.170 3.409 4.460 -2.035 0.000 0.362 216 C C 2.114 177.278 174.990 0.290 0.000 1.268 216 C CA -0.680 58.578 59.018 0.400 0.000 1.828 216 C CB -1.446 26.487 27.740 0.322 0.000 2.442 216 C HN 1.080 nan 8.230 nan 0.000 0.549 217 C N 4.277 123.701 119.300 0.207 0.000 2.435 217 C HA -0.038 3.201 4.460 -2.035 0.000 0.279 217 C C 2.153 177.096 174.990 -0.079 0.000 1.321 217 C CA 0.692 59.668 59.018 -0.071 0.000 1.752 217 C CB -1.751 25.733 27.740 -0.425 0.000 1.959 217 C HN 0.893 nan 8.230 nan 0.000 0.500 218 L N 0.162 121.315 121.223 -0.115 0.000 2.313 218 L HA -0.025 3.094 4.340 -2.035 0.000 0.214 218 L C 2.797 179.472 176.870 -0.325 0.000 1.119 218 L CA 0.748 55.393 54.840 -0.326 0.000 0.809 218 L CB -0.622 41.014 42.059 -0.705 0.000 0.933 218 L HN 0.398 nan 8.230 nan 0.000 0.449 219 C N 0.445 119.698 119.300 -0.079 0.000 2.419 219 C HA -0.135 3.104 4.460 -2.035 0.000 0.281 219 C C 2.078 177.094 174.990 0.045 0.000 1.336 219 C CA 0.737 59.819 59.018 0.108 0.000 1.770 219 C CB -0.786 27.084 27.740 0.216 0.000 1.929 219 C HN 0.475 nan 8.230 nan 0.000 0.509 220 E N 0.595 120.801 120.200 0.010 0.000 2.403 220 E HA 0.184 3.313 4.350 -2.035 0.000 0.188 220 E C 1.778 178.336 176.600 -0.070 0.000 1.056 220 E CA 0.193 56.577 56.400 -0.026 0.000 0.892 220 E CB 0.029 29.711 29.700 -0.030 0.000 1.049 220 E HN 0.624 nan 8.360 nan 0.000 0.465 221 A N 1.630 124.434 122.820 -0.028 0.000 1.986 221 A HA -0.247 2.852 4.320 -2.035 0.000 0.220 221 A C 2.000 179.575 177.584 -0.016 0.000 1.171 221 A CA 1.362 53.428 52.037 0.047 0.000 0.640 221 A CB -0.171 18.872 19.000 0.073 0.000 0.811 221 A HN 0.088 nan 8.150 nan 0.000 0.451 222 K N -0.117 120.261 120.400 -0.037 0.000 2.288 222 K HA -0.073 3.026 4.320 -2.035 0.000 0.201 222 K C 2.051 178.584 176.600 -0.111 0.000 1.048 222 K CA 1.366 57.622 56.287 -0.051 0.000 0.956 222 K CB -0.031 32.452 32.500 -0.028 0.000 0.746 222 K HN 0.689 nan 8.250 nan 0.000 0.461 223 S N -0.572 115.040 115.700 -0.146 0.000 2.505 223 S HA 0.151 3.400 4.470 -2.035 0.000 0.216 223 S C 1.495 175.896 174.600 -0.332 0.000 1.018 223 S CA -0.164 57.917 58.200 -0.198 0.000 0.911 223 S CB 0.342 63.456 63.200 -0.143 0.000 0.818 223 S HN -0.012 nan 8.310 nan 0.000 0.497 224 K N 0.689 120.840 120.400 -0.415 0.000 2.284 224 K HA 0.326 3.425 4.320 -2.035 0.000 0.198 224 K C 0.230 176.282 176.600 -0.912 0.000 1.048 224 K CA 0.619 56.488 56.287 -0.698 0.000 0.987 224 K CB -0.018 32.019 32.500 -0.772 0.000 0.800 224 K HN 0.535 nan 8.250 nan 0.000 0.486 225 H N -1.201 117.608 119.070 -0.435 0.000 2.869 225 H HA 0.337 3.673 4.556 -2.033 0.000 0.342 225 H C -0.752 174.243 175.328 -0.556 0.000 1.250 225 H CA -0.939 54.847 56.048 -0.437 0.000 1.217 225 H CB 0.836 30.463 29.762 -0.224 0.000 1.917 225 H HN -0.224 nan 8.280 nan 0.000 0.586 226 F N 0.793 120.793 119.950 0.083 0.000 2.332 226 F HA 0.228 3.533 4.527 -2.036 0.000 0.368 226 F C 0.377 176.182 175.800 0.009 0.000 1.110 226 F CA -0.673 57.340 58.000 0.020 0.000 1.087 226 F CB 0.913 39.907 39.000 -0.011 0.000 1.235 226 F HN -0.006 nan 8.300 nan 0.000 0.470 227 V N 5.420 125.411 119.914 0.127 0.000 2.572 227 V HA 0.056 2.955 4.120 -2.035 0.000 0.291 227 V C 0.979 177.128 176.094 0.092 0.000 1.039 227 V CA 0.461 62.813 62.300 0.087 0.000 1.055 227 V CB 0.843 32.698 31.823 0.053 0.000 0.969 227 V HN 0.771 nan 8.190 nan 0.000 0.482 228 I N 1.753 122.371 120.570 0.080 0.000 3.341 228 I HA 0.242 3.190 4.170 -2.035 0.000 0.243 228 I C 0.507 176.664 176.117 0.066 0.000 1.094 228 I CA 0.517 61.860 61.300 0.071 0.000 1.507 228 I CB 0.327 38.369 38.000 0.069 0.000 1.441 228 I HN 0.573 nan 8.210 nan 0.000 0.465 229 D N 0.086 120.528 120.400 0.071 0.000 2.566 229 D HA 0.419 3.837 4.640 -2.035 0.000 0.254 229 D C -1.147 175.200 176.300 0.079 0.000 1.090 229 D CA -0.292 53.749 54.000 0.069 0.000 1.034 229 D CB 3.052 43.892 40.800 0.067 0.000 1.434 229 D HN 0.051 nan 8.370 nan 0.000 0.509 230 E N 0.187 120.433 120.200 0.077 0.000 2.321 230 E HA 0.420 3.549 4.350 -2.035 0.000 0.278 230 E C -1.139 175.514 176.600 0.087 0.000 0.902 230 E CA -0.473 55.976 56.400 0.083 0.000 0.758 230 E CB 1.580 31.313 29.700 0.054 0.000 1.213 230 E HN 0.441 nan 8.360 nan 0.000 0.426 231 S N 1.710 117.483 115.700 0.121 0.000 2.786 231 S HA 0.399 3.648 4.470 -2.035 0.000 0.302 231 S C 0.717 175.347 174.600 0.050 0.000 1.080 231 S CA -0.221 58.052 58.200 0.122 0.000 0.925 231 S CB 1.166 64.494 63.200 0.213 0.000 1.325 231 S HN 0.388 nan 8.310 nan 0.000 0.576 232 S N 0.458 116.167 115.700 0.016 0.000 2.406 232 S HA 0.026 3.275 4.470 -2.035 0.000 0.228 232 S C 0.954 175.258 174.600 -0.493 0.000 1.020 232 S CA 0.770 58.835 58.200 -0.225 0.000 0.965 232 S CB -0.498 62.543 63.200 -0.265 0.000 0.798 232 S HN 0.726 nan 8.310 nan 0.000 0.488 233 H N -1.520 117.553 119.070 0.004 0.000 3.058 233 H HA 0.403 3.743 4.556 -2.027 0.000 0.266 233 H C -0.772 174.150 175.328 -0.678 0.000 1.135 233 H CA -0.022 55.845 56.048 -0.302 0.000 1.174 233 H CB 0.532 30.075 29.762 -0.365 0.000 1.581 233 H HN 0.284 nan 8.280 nan 0.000 0.553 234 F N 0.085 120.110 119.950 0.124 0.000 2.599 234 F HA 0.464 3.757 4.527 -2.057 0.000 0.311 234 F C -0.325 175.511 175.800 0.060 0.000 1.076 234 F CA -1.176 56.878 58.000 0.090 0.000 0.937 234 F CB 2.525 41.588 39.000 0.105 0.000 1.282 234 F HN -0.313 nan 8.300 nan 0.000 0.460 235 V N 1.664 121.724 119.914 0.244 0.000 2.789 235 V HA 0.771 3.670 4.120 -2.035 0.000 0.311 235 V C -1.073 175.118 176.094 0.161 0.000 1.073 235 V CA -0.445 61.949 62.300 0.157 0.000 0.921 235 V CB 2.163 34.042 31.823 0.092 0.000 1.009 235 V HN 0.852 nan 8.190 nan 0.000 0.426 236 S N 5.990 121.768 115.700 0.131 0.000 2.472 236 S HA 0.902 4.151 4.470 -2.035 0.000 0.303 236 S C -0.646 174.012 174.600 0.096 0.000 1.099 236 S CA -0.169 58.106 58.200 0.124 0.000 1.077 236 S CB 1.484 64.750 63.200 0.111 0.000 1.031 236 S HN 1.878 nan 8.310 nan 0.000 0.487 237 V N -0.909 119.053 119.914 0.081 0.000 3.078 237 V HA 0.971 3.870 4.120 -2.035 0.000 0.311 237 V C -0.262 175.816 176.094 -0.027 0.000 1.138 237 V CA -1.130 61.192 62.300 0.036 0.000 1.007 237 V CB 1.248 33.071 31.823 0.001 0.000 1.045 237 V HN 1.368 nan 8.190 nan 0.000 0.432 238 A N 3.542 126.361 122.820 -0.002 0.000 2.279 238 A HA 0.843 3.942 4.320 -2.035 0.000 0.306 238 A C -2.527 174.997 177.584 -0.101 0.000 1.300 238 A CA -1.687 50.305 52.037 -0.075 0.000 0.925 238 A CB -0.061 18.907 19.000 -0.054 0.000 1.152 238 A HN 0.769 nan 8.150 nan 0.000 0.544 239 P HA 0.061 nan 4.420 nan 0.000 0.271 239 P C 0.645 177.932 177.300 -0.022 0.000 1.216 239 P CA -0.221 62.491 63.100 -0.647 0.000 0.776 239 P CB 0.339 31.046 31.700 -1.655 0.000 0.881 240 F N 3.770 123.837 119.950 0.196 0.000 2.120 240 F HA -0.165 3.140 4.527 -2.037 0.000 0.300 240 F C 1.367 177.252 175.800 0.142 0.000 1.095 240 F CA 2.071 60.185 58.000 0.189 0.000 1.249 240 F CB -0.187 38.804 39.000 -0.015 0.000 0.995 240 F HN 0.341 nan 8.300 nan 0.000 0.480 241 A N 0.049 122.963 122.820 0.157 0.000 2.965 241 A HA 0.698 3.797 4.320 -2.035 0.000 0.304 241 A C 0.440 178.098 177.584 0.123 0.000 1.214 241 A CA 0.007 52.159 52.037 0.191 0.000 0.977 241 A CB -1.384 17.753 19.000 0.228 0.000 1.127 241 A HN 0.402 nan 8.150 nan 0.000 0.572 242 A N -0.052 122.818 122.820 0.084 0.000 2.567 242 A HA 0.331 3.430 4.320 -2.035 0.000 0.240 242 A C 1.408 178.902 177.584 -0.149 0.000 1.053 242 A CA 0.924 52.925 52.037 -0.061 0.000 0.755 242 A CB -0.112 18.855 19.000 -0.055 0.000 0.978 242 A HN 0.498 nan 8.150 nan 0.000 0.507 243 T N 1.641 116.071 114.554 -0.206 0.000 2.821 243 T HA 0.007 3.136 4.350 -2.035 0.000 0.267 243 T C -0.052 174.257 174.700 -0.653 0.000 1.046 243 T CA 1.694 63.461 62.100 -0.555 0.000 1.139 243 T CB -0.302 68.003 68.868 -0.937 0.000 0.871 243 T HN 0.588 nan 8.240 nan 0.000 0.454 244 Y N 0.570 120.788 120.300 -0.136 0.000 2.499 244 Y HA 0.413 3.741 4.550 -2.037 0.000 0.347 244 Y C -2.504 173.363 175.900 -0.056 0.000 0.987 244 Y CA -3.363 54.688 58.100 -0.081 0.000 1.044 244 Y CB 1.200 39.647 38.460 -0.021 0.000 1.245 244 Y HN -0.169 nan 8.280 nan 0.000 0.461 245 P HA 0.039 nan 4.420 nan 0.000 0.267 245 P C -0.364 177.063 177.300 0.211 0.000 1.209 245 P CA 0.445 63.561 63.100 0.028 0.000 0.763 245 P CB 0.186 31.846 31.700 -0.065 0.000 0.816 246 F N -1.338 118.559 119.950 -0.088 0.000 2.988 246 F HA -0.212 3.092 4.527 -2.037 0.000 0.287 246 F C 0.993 176.808 175.800 0.024 0.000 0.781 246 F CA 0.966 58.943 58.000 -0.037 0.000 1.221 246 F CB -1.857 37.125 39.000 -0.030 0.000 1.392 246 F HN 0.362 nan 8.300 nan 0.000 0.425 247 E N 1.347 121.638 120.200 0.150 0.000 2.442 247 E HA 0.363 3.492 4.350 -2.035 0.000 0.262 247 E C -0.042 176.607 176.600 0.081 0.000 1.004 247 E CA 0.159 56.659 56.400 0.166 0.000 0.928 247 E CB 0.500 30.315 29.700 0.192 0.000 0.937 247 E HN 0.392 nan 8.360 nan 0.000 0.446 248 I N 4.172 124.845 120.570 0.170 0.000 2.533 248 I HA 0.280 3.229 4.170 -2.035 0.000 0.290 248 I C -0.990 175.357 176.117 0.384 0.000 1.056 248 I CA -0.947 60.444 61.300 0.151 0.000 1.057 248 I CB 1.190 39.277 38.000 0.145 0.000 1.240 248 I HN 0.495 nan 8.210 nan 0.000 0.423 249 W N 6.303 127.646 121.300 0.072 0.000 2.520 249 W HA 0.558 4.005 4.660 -2.021 0.000 0.323 249 W C -0.353 176.218 176.519 0.087 0.000 1.062 249 W CA -1.163 56.256 57.345 0.124 0.000 1.215 249 W CB 0.943 30.411 29.460 0.013 0.000 1.340 249 W HN 0.165 nan 8.180 nan 0.000 0.516 250 I N 4.844 125.617 120.570 0.339 0.000 2.312 250 I HA 0.304 3.253 4.170 -2.035 0.000 0.290 250 I C -0.244 175.991 176.117 0.195 0.000 1.008 250 I CA -0.546 60.878 61.300 0.207 0.000 1.226 250 I CB 0.517 38.569 38.000 0.088 0.000 1.371 250 I HN 0.085 nan 8.210 nan 0.000 0.468 251 I N 8.595 129.290 120.570 0.208 0.000 2.406 251 I HA 0.364 3.312 4.170 -2.035 0.000 0.290 251 I C -2.285 173.949 176.117 0.194 0.000 0.999 251 I CA -2.262 59.112 61.300 0.122 0.000 1.124 251 I CB 1.864 39.892 38.000 0.045 0.000 1.289 251 I HN 0.273 nan 8.210 nan 0.000 0.441 252 P HA 0.080 nan 4.420 nan 0.000 0.267 252 P C -0.113 177.175 177.300 -0.019 0.000 1.205 252 P CA -0.115 62.848 63.100 -0.227 0.000 0.765 252 P CB 0.778 32.266 31.700 -0.352 0.000 0.828 253 K N 0.848 121.160 120.400 -0.147 0.000 2.155 253 K HA -0.044 3.055 4.320 -2.035 0.000 0.203 253 K C 0.805 177.428 176.600 0.039 0.000 1.052 253 K CA 0.751 57.030 56.287 -0.015 0.000 0.948 253 K CB -0.038 32.428 32.500 -0.055 0.000 0.728 253 K HN 0.531 nan 8.250 nan 0.000 0.448 254 D N 0.835 121.214 120.400 -0.034 0.000 2.341 254 D HA -0.034 3.384 4.640 -2.035 0.000 0.245 254 D C -0.693 175.566 176.300 -0.069 0.000 1.106 254 D CA -0.056 53.942 54.000 -0.003 0.000 0.905 254 D CB 0.658 41.444 40.800 -0.023 0.000 1.202 254 D HN 0.029 nan 8.370 nan 0.000 0.426 255 H N 0.929 119.940 119.070 -0.099 0.000 3.086 255 H HA 0.239 3.581 4.556 -2.023 0.000 0.265 255 H C -0.934 174.226 175.328 -0.280 0.000 1.092 255 H CA 0.250 56.148 56.048 -0.250 0.000 1.487 255 H CB 0.030 29.784 29.762 -0.012 0.000 1.514 255 H HN -0.058 nan 8.280 nan 0.000 0.497 256 S N 3.559 118.767 115.700 -0.820 0.000 2.756 256 S HA 0.140 3.389 4.470 -2.035 0.000 0.303 256 S C 0.732 175.179 174.600 -0.256 0.000 1.135 256 S CA -0.814 57.188 58.200 -0.329 0.000 1.066 256 S CB 1.758 64.955 63.200 -0.004 0.000 1.008 256 S HN 0.709 nan 8.310 nan 0.000 0.482 257 S N 1.682 117.256 115.700 -0.210 0.000 2.414 257 S HA 0.031 3.280 4.470 -2.035 0.000 0.227 257 S C 0.381 174.854 174.600 -0.210 0.000 1.022 257 S CA 0.712 58.789 58.200 -0.206 0.000 0.958 257 S CB -0.065 63.004 63.200 -0.218 0.000 0.797 257 S HN 0.709 nan 8.310 nan 0.000 0.493 258 H N -0.377 118.582 119.070 -0.184 0.000 2.505 258 H HA 0.210 3.526 4.556 -2.067 0.000 0.338 258 H C 0.409 175.398 175.328 -0.565 0.000 1.057 258 H CA -0.666 55.131 56.048 -0.418 0.000 1.202 258 H CB 1.138 30.206 29.762 -1.157 0.000 1.466 258 H HN 0.162 nan 8.280 nan 0.000 0.499 259 F N 4.618 124.133 119.950 -0.724 0.000 2.120 259 F HA -0.272 4.184 4.527 -0.119 0.000 0.300 259 F C 2.474 177.901 175.800 -0.622 0.000 1.095 259 F CA 1.824 59.020 58.000 -1.340 0.000 1.249 259 F CB -0.057 38.313 39.000 -1.050 0.000 0.995 259 F HN 0.649 nan 8.300 nan 0.000 0.480 260 H N -1.947 116.806 119.070 -0.528 0.000 2.556 260 H HA 0.013 3.262 4.556 -2.179 0.000 0.268 260 H C 1.063 176.271 175.328 -0.200 0.000 0.996 260 H CA 1.121 56.913 56.048 -0.427 0.000 1.157 260 H CB -1.674 28.035 29.762 -0.088 0.000 1.355 260 H HN 0.573 nan 8.280 nan 0.000 0.597 261 H N 0.162 118.884 119.070 -0.580 0.000 2.547 261 H HA 0.074 3.401 4.556 -2.048 0.000 0.266 261 H C 0.540 175.705 175.328 -0.272 0.000 0.988 261 H CA -0.581 55.244 56.048 -0.372 0.000 1.147 261 H CB 0.417 30.001 29.762 -0.296 0.000 1.365 261 H HN 0.109 nan 8.280 nan 0.000 0.589 262 L N 3.327 124.393 121.223 -0.261 0.000 2.593 262 L HA -0.081 3.038 4.340 -2.035 0.000 0.287 262 L C 0.354 177.139 176.870 -0.141 0.000 1.243 262 L CA 0.222 54.939 54.840 -0.205 0.000 0.890 262 L CB 0.359 42.148 42.059 -0.450 0.000 1.134 262 L HN 0.272 nan 8.230 nan 0.000 0.502 263 D N 1.709 122.059 120.400 -0.082 0.000 2.494 263 D HA 0.203 3.622 4.640 -2.035 0.000 0.259 263 D C 0.336 176.609 176.300 -0.046 0.000 1.109 263 D CA -0.450 53.505 54.000 -0.074 0.000 1.040 263 D CB 0.493 41.247 40.800 -0.076 0.000 1.175 263 D HN 0.495 nan 8.370 nan 0.000 0.584 264 D N -0.463 119.915 120.400 -0.036 0.000 2.123 264 D HA -0.112 3.307 4.640 -2.035 0.000 0.196 264 D C 2.048 178.353 176.300 0.009 0.000 0.992 264 D CA 1.048 55.040 54.000 -0.013 0.000 0.833 264 D CB -0.269 40.524 40.800 -0.011 0.000 0.954 264 D HN 0.224 nan 8.370 nan 0.000 0.455 265 V N 0.865 120.778 119.914 -0.001 0.000 2.287 265 V HA -0.252 2.647 4.120 -2.035 0.000 0.248 265 V C 2.265 178.389 176.094 0.049 0.000 1.053 265 V CA 1.688 64.002 62.300 0.024 0.000 1.027 265 V CB -0.344 31.485 31.823 0.009 0.000 0.646 265 V HN 0.199 nan 8.190 nan 0.000 0.447 266 K N -0.031 120.357 120.400 -0.019 0.000 2.148 266 K HA -0.064 3.035 4.320 -2.035 0.000 0.204 266 K C 2.292 179.050 176.600 0.263 0.000 1.050 266 K CA 1.239 57.601 56.287 0.125 0.000 0.942 266 K CB -0.371 32.165 32.500 0.060 0.000 0.724 266 K HN 0.478 nan 8.250 nan 0.000 0.446 267 A N 1.046 123.942 122.820 0.127 0.000 1.908 267 A HA -0.138 2.961 4.320 -2.035 0.000 0.218 267 A C 2.338 179.973 177.584 0.086 0.000 1.181 267 A CA 1.520 53.612 52.037 0.092 0.000 0.627 267 A CB -0.608 18.414 19.000 0.036 0.000 0.818 267 A HN 0.072 nan 8.150 nan 0.000 0.445 268 V N 0.184 120.152 119.914 0.090 0.000 2.453 268 V HA -0.211 2.688 4.120 -2.035 0.000 0.247 268 V C 2.262 178.426 176.094 0.117 0.000 1.048 268 V CA 2.281 64.632 62.300 0.084 0.000 1.049 268 V CB -0.808 31.060 31.823 0.075 0.000 0.672 268 V HN 0.704 nan 8.190 nan 0.000 0.457 269 D N 0.053 120.567 120.400 0.191 0.000 2.092 269 D HA -0.209 3.210 4.640 -2.035 0.000 0.193 269 D C 1.991 178.424 176.300 0.221 0.000 0.994 269 D CA 1.450 55.612 54.000 0.271 0.000 0.828 269 D CB -0.130 40.951 40.800 0.469 0.000 0.963 269 D HN 0.253 nan 8.370 nan 0.000 0.450 270 L N 0.290 121.589 121.223 0.126 0.000 2.017 270 L HA 0.052 3.171 4.340 -2.035 0.000 0.208 270 L C 2.278 179.088 176.870 -0.101 0.000 1.073 270 L CA 2.415 57.100 54.840 -0.259 0.000 0.745 270 L CB -1.217 40.534 42.059 -0.514 0.000 0.894 270 L HN 0.184 nan 8.230 nan 0.000 0.432 271 G N -0.913 107.877 108.800 -0.017 0.000 2.529 271 G HA2 -0.308 2.431 3.960 -2.035 0.000 0.219 271 G HA3 -0.308 2.431 3.960 -2.035 0.000 0.219 271 G C 1.528 176.436 174.900 0.012 0.000 1.177 271 G CA 0.776 45.877 45.100 0.001 0.000 0.773 271 G HN 0.622 nan 8.290 nan 0.000 0.573 272 G N 0.334 109.157 108.800 0.038 0.000 2.422 272 G HA2 -0.091 2.648 3.960 -2.035 0.000 0.218 272 G HA3 -0.091 2.648 3.960 -2.035 0.000 0.218 272 G C 1.729 176.653 174.900 0.040 0.000 1.146 272 G CA 1.051 46.179 45.100 0.046 0.000 0.769 272 G HN 0.407 nan 8.290 nan 0.000 0.547 273 L N -0.026 121.220 121.223 0.038 0.000 2.095 273 L HA 0.216 3.335 4.340 -2.035 0.000 0.204 273 L C 2.469 179.341 176.870 0.003 0.000 1.080 273 L CA 1.112 55.975 54.840 0.038 0.000 0.759 273 L CB -0.574 41.526 42.059 0.069 0.000 0.914 273 L HN 0.175 nan 8.230 nan 0.000 0.439 274 L N 0.171 121.371 121.223 -0.038 0.000 2.012 274 L HA -0.245 2.874 4.340 -2.035 0.000 0.210 274 L C 2.586 179.440 176.870 -0.025 0.000 1.073 274 L CA 2.206 57.010 54.840 -0.060 0.000 0.748 274 L CB -0.977 41.017 42.059 -0.108 0.000 0.891 274 L HN 0.411 nan 8.230 nan 0.000 0.431 275 K N -0.872 119.527 120.400 -0.001 0.000 2.032 275 K HA -0.243 2.856 4.320 -2.035 0.000 0.209 275 K C 2.213 178.821 176.600 0.014 0.000 1.048 275 K CA 2.045 58.341 56.287 0.016 0.000 0.927 275 K CB -0.420 32.097 32.500 0.028 0.000 0.712 275 K HN 0.328 nan 8.250 nan 0.000 0.441 276 L N 1.134 122.369 121.223 0.020 0.000 2.046 276 L HA -0.176 2.943 4.340 -2.035 0.000 0.208 276 L C 2.274 179.157 176.870 0.021 0.000 1.077 276 L CA 1.609 56.465 54.840 0.026 0.000 0.747 276 L CB -0.313 41.769 42.059 0.038 0.000 0.896 276 L HN 0.278 nan 8.230 nan 0.000 0.432 277 M N -1.291 118.317 119.600 0.013 0.000 2.132 277 M HA -0.139 3.120 4.480 -2.035 0.000 0.263 277 M C 2.344 178.630 176.300 -0.023 0.000 1.065 277 M CA 1.584 56.891 55.300 0.012 0.000 1.122 277 M CB -1.095 31.516 32.600 0.019 0.000 1.365 277 M HN 0.282 nan 8.290 nan 0.000 0.411 278 L N -0.275 120.911 121.223 -0.063 0.000 2.046 278 L HA -0.238 2.881 4.340 -2.035 0.000 0.208 278 L C 2.612 179.452 176.870 -0.051 0.000 1.077 278 L CA 1.264 56.026 54.840 -0.131 0.000 0.747 278 L CB -0.685 41.282 42.059 -0.154 0.000 0.896 278 L HN 0.398 nan 8.230 nan 0.000 0.432 279 Q N -0.051 119.745 119.800 -0.007 0.000 2.079 279 Q HA -0.192 2.927 4.340 -2.035 0.000 0.200 279 Q C 2.231 178.242 176.000 0.018 0.000 0.974 279 Q CA 1.213 57.025 55.803 0.015 0.000 0.840 279 Q CB -0.032 28.721 28.738 0.024 0.000 0.898 279 Q HN 0.454 nan 8.270 nan 0.000 0.430 280 K N 0.598 121.011 120.400 0.022 0.000 2.057 280 K HA -0.131 2.968 4.320 -2.035 0.000 0.207 280 K C 2.045 178.664 176.600 0.032 0.000 1.049 280 K CA 1.065 57.373 56.287 0.035 0.000 0.931 280 K CB -0.134 32.397 32.500 0.051 0.000 0.714 280 K HN 0.181 nan 8.250 nan 0.000 0.440 281 I N 0.999 121.580 120.570 0.018 0.000 2.163 281 I HA -0.313 2.635 4.170 -2.035 0.000 0.243 281 I C 2.498 178.614 176.117 -0.002 0.000 1.085 281 I CA 1.197 62.500 61.300 0.006 0.000 1.347 281 I CB -0.341 37.645 38.000 -0.023 0.000 1.044 281 I HN 0.169 nan 8.210 nan 0.000 0.408 282 A N 0.303 123.129 122.820 0.010 0.000 1.883 282 A HA -0.274 2.825 4.320 -2.035 0.000 0.217 282 A C 2.401 179.996 177.584 0.018 0.000 1.186 282 A CA 1.933 53.987 52.037 0.029 0.000 0.624 282 A CB -0.513 18.513 19.000 0.043 0.000 0.822 282 A HN 0.331 nan 8.150 nan 0.000 0.444 283 K N -1.287 119.124 120.400 0.017 0.000 2.031 283 K HA -0.169 2.930 4.320 -2.035 0.000 0.205 283 K C 2.364 178.968 176.600 0.007 0.000 1.049 283 K CA 1.553 57.849 56.287 0.016 0.000 0.939 283 K CB -0.119 32.395 32.500 0.023 0.000 0.717 283 K HN 0.413 nan 8.250 nan 0.000 0.438 284 Q N 0.725 120.527 119.800 0.003 0.000 2.119 284 Q HA -0.033 3.086 4.340 -2.035 0.000 0.201 284 Q C 1.186 177.145 176.000 -0.067 0.000 0.972 284 Q CA 1.431 57.228 55.803 -0.011 0.000 0.847 284 Q CB 0.204 28.949 28.738 0.013 0.000 0.903 284 Q HN 0.339 nan 8.270 nan 0.000 0.433 285 L N -0.005 121.166 121.223 -0.086 0.000 3.014 285 L HA 0.279 3.398 4.340 -2.035 0.000 0.263 285 L C -0.461 176.379 176.870 -0.050 0.000 1.207 285 L CA -0.392 54.376 54.840 -0.121 0.000 1.017 285 L CB 0.107 42.053 42.059 -0.188 0.000 1.360 285 L HN 0.083 nan 8.230 nan 0.000 0.560 286 N N 1.715 120.401 118.700 -0.024 0.000 2.714 286 N HA -0.246 3.273 4.740 -2.035 0.000 0.253 286 N C -0.064 175.454 175.510 0.012 0.000 1.024 286 N CA 1.203 54.251 53.050 -0.003 0.000 0.726 286 N CB -1.306 37.176 38.487 -0.007 0.000 0.908 286 N HN 0.427 nan 8.380 nan 0.000 0.542 287 D N -2.571 117.845 120.400 0.026 0.000 2.737 287 D HA -0.128 3.291 4.640 -2.035 0.000 0.238 287 D C -2.060 174.280 176.300 0.065 0.000 1.157 287 D CA 0.566 54.598 54.000 0.054 0.000 0.694 287 D CB 0.105 40.935 40.800 0.049 0.000 1.021 287 D HN 0.422 nan 8.370 nan 0.000 0.420 288 P HA 0.295 nan 4.420 nan 0.000 0.274 288 P C -2.468 174.903 177.300 0.118 0.000 1.237 288 P CA -1.067 62.079 63.100 0.077 0.000 0.793 288 P CB 0.246 31.987 31.700 0.068 0.000 0.977 289 P HA 0.112 nan 4.420 nan 0.000 0.270 289 P C -0.939 176.432 177.300 0.117 0.000 1.227 289 P CA 0.503 63.617 63.100 0.024 0.000 0.788 289 P CB -0.009 31.685 31.700 -0.010 0.000 0.926 290 Y N -2.285 118.013 120.300 -0.004 0.000 2.656 290 Y HA 0.629 3.955 4.550 -2.040 0.000 0.334 290 Y C -1.459 174.426 175.900 -0.024 0.000 1.179 290 Y CA -1.262 56.838 58.100 -0.000 0.000 1.050 290 Y CB 1.076 39.559 38.460 0.039 0.000 1.308 290 Y HN 0.223 nan 8.280 nan 0.000 0.456 291 N N 0.691 119.531 118.700 0.234 0.000 2.272 291 N HA 0.535 4.054 4.740 -2.035 0.000 0.305 291 N C -1.959 173.743 175.510 0.319 0.000 1.103 291 N CA -0.825 52.312 53.050 0.145 0.000 0.791 291 N CB 2.107 40.613 38.487 0.033 0.000 1.356 291 N HN 0.680 nan 8.380 nan 0.000 0.486 292 Y N -0.311 120.135 120.300 0.245 0.000 2.536 292 Y HA 0.877 4.204 4.550 -2.039 0.000 0.347 292 Y C -1.648 174.298 175.900 0.077 0.000 1.000 292 Y CA -1.456 56.738 58.100 0.158 0.000 1.051 292 Y CB 1.200 39.752 38.460 0.153 0.000 1.259 292 Y HN 0.310 nan 8.280 nan 0.000 0.468 293 M N 4.170 123.970 119.600 0.333 0.000 2.271 293 M HA 0.454 3.712 4.480 -2.035 0.000 0.285 293 M C -1.459 174.748 176.300 -0.155 0.000 1.059 293 M CA -0.562 54.754 55.300 0.027 0.000 0.940 293 M CB 2.226 34.743 32.600 -0.139 0.000 1.636 293 M HN 0.659 nan 8.290 nan 0.000 0.460 294 I N 3.711 124.127 120.570 -0.257 0.000 2.352 294 I HA 0.230 3.179 4.170 -2.035 0.000 0.290 294 I C -0.152 175.697 176.117 -0.447 0.000 1.036 294 I CA -0.422 60.682 61.300 -0.326 0.000 1.336 294 I CB 0.509 38.200 38.000 -0.515 0.000 1.407 294 I HN 0.506 nan 8.210 nan 0.000 0.497 295 H N 4.610 123.489 119.070 -0.319 0.000 2.519 295 H HA 0.387 3.723 4.556 -2.034 0.000 0.316 295 H C -0.109 175.226 175.328 0.011 0.000 1.065 295 H CA -0.114 55.771 56.048 -0.271 0.000 1.264 295 H CB 1.949 31.210 29.762 -0.836 0.000 1.413 295 H HN 0.520 nan 8.280 nan 0.000 0.465 296 T N 1.095 115.792 114.554 0.238 0.000 2.696 296 T HA 0.318 3.447 4.350 -2.035 0.000 0.291 296 T C -0.312 174.529 174.700 0.235 0.000 1.095 296 T CA -0.678 61.550 62.100 0.214 0.000 1.026 296 T CB 1.056 69.957 68.868 0.055 0.000 1.390 296 T HN 0.605 nan 8.240 nan 0.000 0.513 297 S N 1.689 117.409 115.700 0.032 0.000 2.617 297 S HA 0.640 3.889 4.470 -2.035 0.000 0.269 297 S C -2.704 171.997 174.600 0.170 0.000 1.292 297 S CA -1.011 57.179 58.200 -0.016 0.000 1.010 297 S CB 0.424 63.363 63.200 -0.437 0.000 0.944 297 S HN 0.539 nan 8.310 nan 0.000 0.536 298 P HA 0.146 nan 4.420 nan 0.000 0.269 298 P C 0.698 178.117 177.300 0.200 0.000 1.209 298 P CA -0.319 62.951 63.100 0.285 0.000 0.776 298 P CB 0.317 32.124 31.700 0.179 0.000 0.876 299 L N 1.538 122.871 121.223 0.183 0.000 2.131 299 L HA -0.127 2.992 4.340 -2.035 0.000 0.210 299 L C 1.410 178.380 176.870 0.166 0.000 1.092 299 L CA 1.647 56.589 54.840 0.170 0.000 0.759 299 L CB -0.512 41.611 42.059 0.107 0.000 0.903 299 L HN 0.400 nan 8.230 nan 0.000 0.435 300 K N 0.134 120.617 120.400 0.139 0.000 2.684 300 K HA 0.159 3.257 4.320 -2.035 0.000 0.215 300 K C -0.011 176.652 176.600 0.105 0.000 1.073 300 K CA -0.282 56.073 56.287 0.114 0.000 1.197 300 K CB 0.540 33.097 32.500 0.095 0.000 0.955 300 K HN -0.017 nan 8.250 nan 0.000 0.473 301 V N 2.456 122.443 119.914 0.121 0.000 2.694 301 V HA -0.046 2.853 4.120 -2.035 0.000 0.306 301 V C 0.491 176.626 176.094 0.068 0.000 1.054 301 V CA 0.282 62.631 62.300 0.082 0.000 1.161 301 V CB 0.731 32.589 31.823 0.058 0.000 0.916 301 V HN 0.558 nan 8.190 nan 0.000 0.490 302 T N 2.200 116.776 114.554 0.037 0.000 2.899 302 T HA 0.294 3.422 4.350 -2.035 0.000 0.284 302 T C 1.008 175.714 174.700 0.009 0.000 1.004 302 T CA 0.219 62.339 62.100 0.032 0.000 1.043 302 T CB 1.230 70.118 68.868 0.035 0.000 1.013 302 T HN 0.837 nan 8.240 nan 0.000 0.518 303 E N 0.680 120.891 120.200 0.019 0.000 2.097 303 E HA -0.231 2.898 4.350 -2.035 0.000 0.196 303 E C 2.121 178.704 176.600 -0.028 0.000 1.000 303 E CA 1.809 58.213 56.400 0.006 0.000 0.804 303 E CB -0.298 29.414 29.700 0.021 0.000 0.740 303 E HN 0.845 nan 8.360 nan 0.000 0.454 304 S N -0.152 115.542 115.700 -0.010 0.000 2.447 304 S HA -0.172 3.077 4.470 -2.035 0.000 0.233 304 S C 1.730 176.264 174.600 -0.111 0.000 1.006 304 S CA 0.993 59.190 58.200 -0.006 0.000 0.957 304 S CB -0.168 63.068 63.200 0.060 0.000 0.773 304 S HN 0.325 nan 8.310 nan 0.000 0.507 305 Q N 0.526 120.210 119.800 -0.194 0.000 2.432 305 Q HA 0.269 3.388 4.340 -2.035 0.000 0.205 305 Q C 1.917 177.465 176.000 -0.752 0.000 0.945 305 Q CA 0.506 55.974 55.803 -0.559 0.000 0.924 305 Q CB -0.367 28.211 28.738 -0.266 0.000 1.016 305 Q HN 0.560 nan 8.270 nan 0.000 0.503 306 L N 0.608 121.609 121.223 -0.369 0.000 2.093 306 L HA -0.109 3.010 4.340 -2.035 0.000 0.208 306 L C -0.707 176.071 176.870 -0.154 0.000 1.085 306 L CA 0.904 55.621 54.840 -0.205 0.000 0.755 306 L CB -1.400 40.633 42.059 -0.043 0.000 0.904 306 L HN 0.125 nan 8.230 nan 0.000 0.435 307 P HA -0.178 nan 4.420 nan 0.000 0.222 307 P C 0.470 177.544 177.300 -0.376 0.000 1.147 307 P CA 1.343 64.205 63.100 -0.396 0.000 0.790 307 P CB -0.060 31.255 31.700 -0.641 0.000 0.780 308 Y N -4.677 115.459 120.300 -0.273 0.000 2.682 308 Y HA 0.505 3.836 4.550 -2.032 0.000 0.251 308 Y C -0.224 175.769 175.900 0.156 0.000 1.172 308 Y CA -0.731 57.353 58.100 -0.027 0.000 1.186 308 Y CB -0.752 37.642 38.460 -0.111 0.000 1.216 308 Y HN -0.365 nan 8.280 nan 0.000 0.540 309 T N 1.732 116.308 114.554 0.038 0.000 2.758 309 T HA 0.321 3.449 4.350 -2.035 0.000 0.285 309 T C -1.587 173.128 174.700 0.026 0.000 0.981 309 T CA -0.276 61.845 62.100 0.034 0.000 0.965 309 T CB 0.559 69.341 68.868 -0.143 0.000 0.927 309 T HN 0.556 nan 8.240 nan 0.000 0.448 310 H N 2.755 121.829 119.070 0.006 0.000 3.224 310 H HA 0.330 3.666 4.556 -2.033 0.000 0.331 310 H C -0.586 174.823 175.328 0.134 0.000 1.002 310 H CA -1.104 54.917 56.048 -0.046 0.000 1.473 310 H CB 0.778 30.547 29.762 0.013 0.000 1.830 310 H HN 0.740 nan 8.280 nan 0.000 0.485 311 W N 6.541 127.978 121.300 0.228 0.000 2.126 311 W HA 0.420 4.065 4.660 -1.691 0.000 0.346 311 W C -1.603 175.200 176.519 0.473 0.000 1.279 311 W CA -0.580 56.925 57.345 0.267 0.000 1.259 311 W CB 0.007 29.560 29.460 0.155 0.000 1.133 311 W HN 0.471 nan 8.180 nan 0.000 0.592 312 F N 0.904 120.993 119.950 0.232 0.000 2.773 312 F HA 0.698 4.011 4.527 -2.024 0.000 0.314 312 F C -2.353 173.571 175.800 0.207 0.000 1.160 312 F CA -1.949 55.990 58.000 -0.103 0.000 0.920 312 F CB 0.923 39.784 39.000 -0.231 0.000 1.323 312 F HN 0.416 nan 8.300 nan 0.000 0.457 313 L N 2.454 123.759 121.223 0.138 0.000 2.333 313 L HA 0.533 3.652 4.340 -2.035 0.000 0.280 313 L C -1.016 175.945 176.870 0.151 0.000 1.004 313 L CA -0.505 54.385 54.840 0.083 0.000 0.820 313 L CB 1.695 43.819 42.059 0.108 0.000 1.247 313 L HN 0.914 nan 8.230 nan 0.000 0.416 314 Q N 5.492 125.369 119.800 0.129 0.000 2.307 314 Q HA 0.531 3.650 4.340 -2.035 0.000 0.262 314 Q C -1.548 174.651 176.000 0.331 0.000 0.961 314 Q CA -0.636 55.361 55.803 0.322 0.000 0.882 314 Q CB 1.689 30.619 28.738 0.320 0.000 1.264 314 Q HN 0.691 nan 8.270 nan 0.000 0.446 315 I N 3.794 124.577 120.570 0.355 0.000 2.406 315 I HA 0.349 3.298 4.170 -2.035 0.000 0.290 315 I C -0.823 175.441 176.117 0.245 0.000 0.999 315 I CA -1.062 60.403 61.300 0.274 0.000 1.124 315 I CB 1.984 40.083 38.000 0.165 0.000 1.289 315 I HN 0.345 nan 8.210 nan 0.000 0.441 316 V N 7.645 127.672 119.914 0.189 0.000 2.325 316 V HA 0.297 3.195 4.120 -2.035 0.000 0.280 316 V C -2.299 173.852 176.094 0.095 0.000 1.016 316 V CA -1.775 60.573 62.300 0.081 0.000 0.818 316 V CB 1.148 32.872 31.823 -0.165 0.000 1.019 316 V HN 0.549 nan 8.190 nan 0.000 0.434 317 P HA 0.096 nan 4.420 nan 0.000 0.268 317 P C -0.496 176.855 177.300 0.085 0.000 1.205 317 P CA -0.019 63.161 63.100 0.134 0.000 0.771 317 P CB 0.550 32.315 31.700 0.109 0.000 0.858 318 Q N 2.862 122.711 119.800 0.081 0.000 2.337 318 Q HA 0.237 3.356 4.340 -2.035 0.000 0.255 318 Q C -0.163 175.882 176.000 0.076 0.000 0.997 318 Q CA -0.059 55.772 55.803 0.048 0.000 0.925 318 Q CB -0.021 28.733 28.738 0.027 0.000 1.212 318 Q HN 0.495 nan 8.270 nan 0.000 0.436 319 L N 1.920 123.208 121.223 0.109 0.000 2.902 319 L HA 0.258 3.377 4.340 -2.035 0.000 0.254 319 L C 0.070 177.037 176.870 0.162 0.000 1.115 319 L CA -0.004 54.927 54.840 0.152 0.000 0.947 319 L CB 0.914 43.117 42.059 0.241 0.000 1.369 319 L HN 0.623 nan 8.230 nan 0.000 0.538 320 S N -1.535 114.261 115.700 0.161 0.000 2.656 320 S HA 0.810 4.059 4.470 -2.035 0.000 0.273 320 S C -0.482 174.207 174.600 0.149 0.000 1.168 320 S CA -0.272 58.024 58.200 0.159 0.000 0.817 320 S CB 1.970 65.296 63.200 0.210 0.000 1.146 320 S HN 0.011 nan 8.310 nan 0.000 0.475 321 G N -0.568 108.314 108.800 0.136 0.000 3.140 321 G HA2 0.812 3.551 3.960 -2.035 0.000 0.271 321 G HA3 0.812 3.551 3.960 -2.035 0.000 0.271 321 G C -0.527 174.462 174.900 0.148 0.000 1.370 321 G CA -0.373 44.808 45.100 0.135 0.000 1.014 321 G HN 1.701 nan 8.290 nan 0.000 0.541 322 V N -2.824 117.168 119.914 0.130 0.000 3.103 322 V HA 1.050 3.949 4.120 -2.035 0.000 0.318 322 V C 0.403 176.539 176.094 0.070 0.000 1.114 322 V CA 0.091 62.457 62.300 0.110 0.000 1.020 322 V CB 1.372 33.257 31.823 0.103 0.000 1.085 322 V HN 1.470 nan 8.190 nan 0.000 0.446 323 G N -0.284 108.551 108.800 0.059 0.000 3.135 323 G HA2 0.555 3.294 3.960 -2.035 0.000 0.278 323 G HA3 0.555 3.294 3.960 -2.035 0.000 0.278 323 G C 0.626 175.547 174.900 0.035 0.000 1.302 323 G CA -0.216 44.913 45.100 0.050 0.000 0.880 323 G HN 1.319 nan 8.290 nan 0.000 0.574 324 G N -0.648 108.176 108.800 0.041 0.000 2.471 324 G HA2 -0.065 2.674 3.960 -2.035 0.000 0.219 324 G HA3 -0.065 2.674 3.960 -2.035 0.000 0.219 324 G C 1.435 176.343 174.900 0.015 0.000 1.125 324 G CA 1.194 46.306 45.100 0.018 0.000 0.775 324 G HN 0.341 nan 8.290 nan 0.000 0.548 325 F N 1.799 121.714 119.950 -0.059 0.000 2.102 325 F HA -0.034 3.272 4.527 -2.035 0.000 0.298 325 F C 2.534 178.260 175.800 -0.122 0.000 1.105 325 F CA 1.966 59.920 58.000 -0.076 0.000 1.239 325 F CB -0.064 38.894 39.000 -0.070 0.000 0.991 325 F HN 0.208 nan 8.300 nan 0.000 0.474 326 E N 0.661 120.732 120.200 -0.216 0.000 2.072 326 E HA -0.138 2.991 4.350 -2.035 0.000 0.191 326 E C 2.271 178.631 176.600 -0.401 0.000 0.985 326 E CA 1.713 57.845 56.400 -0.446 0.000 0.801 326 E CB -0.396 29.064 29.700 -0.400 0.000 0.750 326 E HN 0.489 nan 8.360 nan 0.000 0.452 327 I N 0.484 120.916 120.570 -0.230 0.000 2.226 327 I HA -0.191 2.758 4.170 -2.035 0.000 0.245 327 I C 2.357 178.362 176.117 -0.186 0.000 1.100 327 I CA 1.349 62.552 61.300 -0.161 0.000 1.374 327 I CB -0.527 37.423 38.000 -0.083 0.000 1.057 327 I HN 0.200 nan 8.210 nan 0.000 0.413 328 G N 0.211 108.879 108.800 -0.221 0.000 2.394 328 G HA2 -0.201 2.538 3.960 -2.035 0.000 0.215 328 G HA3 -0.201 2.538 3.960 -2.035 0.000 0.215 328 G C 1.710 176.454 174.900 -0.260 0.000 1.165 328 G CA 1.355 46.334 45.100 -0.201 0.000 0.784 328 G HN 0.458 nan 8.290 nan 0.000 0.535 329 T N -3.488 110.802 114.554 -0.440 0.000 3.023 329 T HA 0.365 3.494 4.350 -2.035 0.000 0.249 329 T C 1.966 176.480 174.700 -0.310 0.000 1.050 329 T CA 1.058 62.904 62.100 -0.423 0.000 1.088 329 T CB 0.161 68.598 68.868 -0.719 0.000 0.946 329 T HN 1.325 nan 8.240 nan 0.000 0.480 330 G N 0.802 109.393 108.800 -0.349 0.000 2.153 330 G HA2 -0.268 2.471 3.960 -2.035 0.000 0.252 330 G HA3 -0.268 2.471 3.960 -2.035 0.000 0.252 330 G C 0.239 175.011 174.900 -0.213 0.000 0.994 330 G CA 0.080 45.034 45.100 -0.243 0.000 0.698 330 G HN 0.932 nan 8.290 nan 0.000 0.521 331 C N 0.758 119.856 119.300 -0.337 0.000 2.303 331 C HA 0.813 4.052 4.460 -2.035 0.000 0.326 331 C C 0.604 175.490 174.990 -0.174 0.000 1.285 331 C CA -1.379 57.564 59.018 -0.124 0.000 1.675 331 C CB -0.349 27.385 27.740 -0.011 0.000 2.289 331 C HN 0.311 nan 8.230 nan 0.000 0.512 332 Y N 4.160 124.456 120.300 -0.006 0.000 2.374 332 Y HA 0.639 3.969 4.550 -2.033 0.000 0.322 332 Y C 0.610 176.498 175.900 -0.020 0.000 1.275 332 Y CA -0.484 57.595 58.100 -0.035 0.000 1.307 332 Y CB 0.816 39.141 38.460 -0.226 0.000 1.282 332 Y HN 0.463 nan 8.280 nan 0.000 0.509 333 I N 2.187 122.818 120.570 0.101 0.000 2.406 333 I HA 0.227 3.176 4.170 -2.035 0.000 0.290 333 I C -0.791 175.246 176.117 -0.133 0.000 0.999 333 I CA -0.732 60.535 61.300 -0.055 0.000 1.124 333 I CB 1.326 39.295 38.000 -0.052 0.000 1.289 333 I HN 0.523 nan 8.210 nan 0.000 0.441 334 N N 8.559 127.041 118.700 -0.363 0.000 2.446 334 N HA 0.384 3.903 4.740 -2.035 0.000 0.265 334 N C -2.092 173.237 175.510 -0.301 0.000 0.975 334 N CA -2.264 50.535 53.050 -0.419 0.000 0.928 334 N CB 2.336 40.302 38.487 -0.868 0.000 1.160 334 N HN 0.246 nan 8.380 nan 0.000 0.495 335 P HA 0.046 nan 4.420 nan 0.000 0.245 335 P C -0.439 176.821 177.300 -0.067 0.000 1.206 335 P CA 0.361 63.456 63.100 -0.007 0.000 0.781 335 P CB 0.568 32.419 31.700 0.252 0.000 0.994 336 V N 0.503 120.302 119.914 -0.192 0.000 2.525 336 V HA 0.323 3.222 4.120 -2.035 0.000 0.299 336 V C -0.029 175.981 176.094 -0.140 0.000 1.034 336 V CA -0.913 61.261 62.300 -0.209 0.000 0.863 336 V CB 1.277 32.820 31.823 -0.467 0.000 0.999 336 V HN -0.170 nan 8.190 nan 0.000 0.423 337 F N 6.355 126.222 119.950 -0.139 0.000 2.518 337 F HA 0.244 3.549 4.527 -2.036 0.000 0.359 337 F C -0.602 174.920 175.800 -0.463 0.000 1.118 337 F CA -1.105 56.657 58.000 -0.396 0.000 1.287 337 F CB 0.946 39.661 39.000 -0.475 0.000 1.132 337 F HN 0.367 nan 8.300 nan 0.000 0.587 338 P HA -0.164 nan 4.420 nan 0.000 0.220 338 P C 0.871 177.792 177.300 -0.631 0.000 1.148 338 P CA 1.418 64.296 63.100 -0.371 0.000 0.803 338 P CB 0.215 31.819 31.700 -0.161 0.000 0.782 339 E N 0.494 120.068 120.200 -1.042 0.000 2.086 339 E HA -0.199 2.929 4.350 -2.035 0.000 0.200 339 E C 1.861 178.180 176.600 -0.469 0.000 1.012 339 E CA 1.744 57.531 56.400 -1.023 0.000 0.812 339 E CB -0.754 28.460 29.700 -0.811 0.000 0.743 339 E HN 0.313 nan 8.360 nan 0.000 0.453 340 D N -0.304 119.893 120.400 -0.339 0.000 2.123 340 D HA -0.081 3.338 4.640 -2.035 0.000 0.200 340 D C 2.081 178.230 176.300 -0.251 0.000 0.976 340 D CA 0.700 54.571 54.000 -0.215 0.000 0.831 340 D CB -0.257 40.468 40.800 -0.126 0.000 0.974 340 D HN 0.033 nan 8.370 nan 0.000 0.469 341 V N 1.913 121.579 119.914 -0.413 0.000 2.255 341 V HA -0.282 2.617 4.120 -2.035 0.000 0.247 341 V C 2.645 178.599 176.094 -0.233 0.000 1.051 341 V CA 2.053 64.020 62.300 -0.554 0.000 1.018 341 V CB -0.923 30.461 31.823 -0.731 0.000 0.641 341 V HN 0.184 nan 8.190 nan 0.000 0.445 342 A N 0.086 122.803 122.820 -0.173 0.000 1.908 342 A HA -0.322 2.776 4.320 -2.035 0.000 0.218 342 A C 2.304 179.875 177.584 -0.022 0.000 1.181 342 A CA 2.516 54.526 52.037 -0.045 0.000 0.627 342 A CB -0.560 18.459 19.000 0.032 0.000 0.818 342 A HN 0.623 nan 8.150 nan 0.000 0.445 343 K N -0.414 119.952 120.400 -0.057 0.000 2.026 343 K HA -0.096 3.003 4.320 -2.035 0.000 0.208 343 K C 1.730 178.339 176.600 0.014 0.000 1.048 343 K CA 1.770 58.044 56.287 -0.021 0.000 0.929 343 K CB -0.431 32.043 32.500 -0.044 0.000 0.713 343 K HN 0.149 nan 8.250 nan 0.000 0.439 344 V N 1.226 121.156 119.914 0.025 0.000 2.287 344 V HA -0.271 2.628 4.120 -2.035 0.000 0.248 344 V C 2.489 178.648 176.094 0.109 0.000 1.053 344 V CA 1.770 64.126 62.300 0.094 0.000 1.027 344 V CB -0.379 31.554 31.823 0.183 0.000 0.646 344 V HN 0.448 nan 8.190 nan 0.000 0.447 345 M N -0.832 118.831 119.600 0.106 0.000 2.254 345 M HA -0.069 3.190 4.480 -2.035 0.000 0.265 345 M C 2.244 178.590 176.300 0.077 0.000 1.066 345 M CA 1.441 56.809 55.300 0.113 0.000 1.123 345 M CB -1.235 31.432 32.600 0.112 0.000 1.388 345 M HN 0.264 nan 8.290 nan 0.000 0.425 346 R N 0.209 120.744 120.500 0.058 0.000 2.152 346 R HA -0.114 3.005 4.340 -2.035 0.000 0.232 346 R C 1.547 177.876 176.300 0.048 0.000 1.117 346 R CA 0.811 56.941 56.100 0.050 0.000 0.981 346 R CB -0.011 30.315 30.300 0.043 0.000 0.870 346 R HN 0.339 nan 8.270 nan 0.000 0.451 347 E N 0.164 120.394 120.200 0.050 0.000 2.479 347 E HA 0.035 3.164 4.350 -2.035 0.000 0.193 347 E C -0.002 176.627 176.600 0.049 0.000 1.049 347 E CA 0.106 56.533 56.400 0.046 0.000 0.870 347 E CB 0.337 30.064 29.700 0.044 0.000 0.944 347 E HN 0.010 nan 8.360 nan 0.000 0.492 348 V N 1.886 121.834 119.914 0.057 0.000 2.529 348 V HA -0.011 2.888 4.120 -2.035 0.000 0.292 348 V C 0.604 176.724 176.094 0.043 0.000 1.028 348 V CA 0.240 62.572 62.300 0.053 0.000 1.074 348 V CB 0.989 32.848 31.823 0.061 0.000 0.958 348 V HN -0.009 nan 8.190 nan 0.000 0.481 349 S N 5.939 121.661 115.700 0.037 0.000 2.433 349 S HA 0.681 3.930 4.470 -2.035 0.000 0.310 349 S C -0.394 174.224 174.600 0.030 0.000 1.097 349 S CA -0.669 57.550 58.200 0.032 0.000 1.103 349 S CB 0.335 63.552 63.200 0.028 0.000 0.992 349 S HN 0.524 nan 8.310 nan 0.000 0.469 350 L N 0.000 121.240 121.223 0.029 0.000 2.949 350 L HA 0.000 3.119 4.340 -2.035 0.000 0.249 350 L CA 0.000 54.856 54.840 0.027 0.000 0.813 350 L CB 0.000 42.076 42.059 0.028 0.000 0.961 350 L HN 0.000 nan 8.230 nan 0.000 0.502