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 1n4r_1_C DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHS 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 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.809 175.800 0.015 0.000 0.967 55 F CA 0.000 58.005 58.000 0.009 0.000 1.383 55 F CB 0.000 39.005 39.000 0.008 0.000 1.145 56 L N 2.233 123.604 121.223 0.247 0.000 2.363 56 L HA 0.447 4.787 4.340 -0.000 0.000 0.286 56 L C 0.529 177.519 176.870 0.199 0.000 1.106 56 L CA 0.110 55.035 54.840 0.142 0.000 0.859 56 L CB -0.001 42.075 42.059 0.030 0.000 1.223 56 L HN 0.334 nan 8.230 nan 0.000 0.446 57 S N 3.547 119.342 115.700 0.159 0.000 2.569 57 S HA 0.047 4.516 4.470 -0.000 0.000 0.274 57 S C 1.341 176.006 174.600 0.108 0.000 1.353 57 S CA -0.171 58.097 58.200 0.114 0.000 1.023 57 S CB 0.428 63.664 63.200 0.061 0.000 0.876 57 S HN 0.721 nan 8.310 nan 0.000 0.540 58 L N 2.018 123.185 121.223 -0.093 0.000 2.552 58 L HA 0.060 4.400 4.340 -0.000 0.000 0.227 58 L C 0.658 177.291 176.870 -0.395 0.000 1.146 58 L CA 0.901 55.458 54.840 -0.473 0.000 0.858 58 L CB -0.237 41.595 42.059 -0.378 0.000 0.969 58 L HN 0.700 nan 8.230 nan 0.000 0.451 59 D N -2.776 117.536 120.400 -0.147 0.000 2.469 59 D HA 0.006 4.646 4.640 -0.000 0.000 0.213 59 D C 0.754 177.049 176.300 -0.007 0.000 1.135 59 D CA -0.025 53.928 54.000 -0.079 0.000 0.834 59 D CB 0.419 41.190 40.800 -0.047 0.000 1.009 59 D HN -0.062 nan 8.370 nan 0.000 0.507 60 S N 1.329 117.053 115.700 0.039 0.000 2.552 60 S HA 0.021 4.491 4.470 -0.000 0.000 0.289 60 S C -1.399 173.247 174.600 0.078 0.000 1.304 60 S CA -1.011 57.230 58.200 0.068 0.000 1.063 60 S CB 0.965 64.224 63.200 0.098 0.000 0.848 60 S HN -0.146 nan 8.310 nan 0.000 0.499 61 P HA -0.066 nan 4.420 nan 0.000 0.218 61 P C 0.961 178.292 177.300 0.053 0.000 1.148 61 P CA 1.270 64.396 63.100 0.043 0.000 0.822 61 P CB -0.124 31.590 31.700 0.025 0.000 0.784 62 T N -5.195 109.387 114.554 0.047 0.000 3.278 62 T HA 0.062 4.412 4.350 -0.000 0.000 0.251 62 T C 0.157 174.872 174.700 0.025 0.000 1.039 62 T CA -0.538 61.575 62.100 0.022 0.000 0.935 62 T CB -1.307 67.556 68.868 -0.009 0.000 1.034 62 T HN -0.007 nan 8.240 nan 0.000 0.575 63 Y N 1.805 122.081 120.300 -0.040 0.000 2.411 63 Y HA 0.447 4.997 4.550 -0.000 0.000 0.333 63 Y C -0.552 175.306 175.900 -0.070 0.000 1.186 63 Y CA -0.559 57.508 58.100 -0.056 0.000 1.381 63 Y CB 0.606 39.043 38.460 -0.038 0.000 1.273 63 Y HN 0.055 nan 8.280 nan 0.000 0.546 64 V N 7.445 126.858 119.914 -0.835 0.000 2.656 64 V HA 0.260 4.380 4.120 -0.000 0.000 0.307 64 V C -0.193 175.427 176.094 -0.790 0.000 1.051 64 V CA -1.312 60.643 62.300 -0.576 0.000 0.893 64 V CB 1.660 33.251 31.823 -0.387 0.000 0.999 64 V HN 0.720 nan 8.190 nan 0.000 0.426 65 L N 3.134 124.156 121.223 -0.335 0.000 2.499 65 L HA 0.092 4.432 4.340 -0.000 0.000 0.281 65 L C 1.109 177.778 176.870 -0.335 0.000 1.234 65 L CA 0.260 54.997 54.840 -0.171 0.000 0.839 65 L CB 0.132 42.195 42.059 0.007 0.000 1.104 65 L HN 0.706 nan 8.230 nan 0.000 0.500 66 Y N 1.104 121.134 120.300 -0.450 0.000 2.352 66 Y HA -0.210 4.340 4.550 -0.000 0.000 0.292 66 Y C 2.473 177.959 175.900 -0.691 0.000 1.136 66 Y CA 1.222 58.838 58.100 -0.807 0.000 1.227 66 Y CB -0.198 37.421 38.460 -1.401 0.000 0.991 66 Y HN 0.565 nan 8.280 nan 0.000 0.545 67 R N -0.194 120.189 120.500 -0.196 0.000 2.148 67 R HA -0.096 4.244 4.340 -0.000 0.000 0.227 67 R C 0.364 176.674 176.300 0.018 0.000 1.103 67 R CA 1.843 57.980 56.100 0.063 0.000 0.983 67 R CB -0.288 30.117 30.300 0.174 0.000 0.874 67 R HN 0.155 nan 8.270 nan 0.000 0.451 68 D N 0.644 121.007 120.400 -0.063 0.000 2.388 68 D HA 0.093 4.733 4.640 -0.000 0.000 0.221 68 D C -0.274 175.974 176.300 -0.086 0.000 1.133 68 D CA 0.091 54.057 54.000 -0.057 0.000 0.831 68 D CB 0.331 41.090 40.800 -0.067 0.000 0.962 68 D HN 0.224 nan 8.370 nan 0.000 0.502 69 R N 0.359 120.801 120.500 -0.095 0.000 2.294 69 R HA 0.531 4.871 4.340 -0.000 0.000 0.319 69 R C 0.945 177.271 176.300 0.042 0.000 0.984 69 R CA -0.373 55.693 56.100 -0.057 0.000 0.861 69 R CB 1.713 31.971 30.300 -0.069 0.000 1.104 69 R HN -0.125 nan 8.270 nan 0.000 0.451 70 A N 3.322 126.146 122.820 0.007 0.000 1.902 70 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 70 A C 1.425 179.010 177.584 0.002 0.000 1.181 70 A CA 1.459 53.500 52.037 0.007 0.000 0.623 70 A CB -0.216 18.772 19.000 -0.021 0.000 0.818 70 A HN 0.800 nan 8.150 nan 0.000 0.443 71 E N -1.612 118.567 120.200 -0.034 0.000 2.401 71 E HA -0.181 4.169 4.350 -0.000 0.000 0.199 71 E C 0.603 177.016 176.600 -0.312 0.000 1.023 71 E CA 0.985 57.276 56.400 -0.180 0.000 0.859 71 E CB -0.304 29.240 29.700 -0.260 0.000 0.780 71 E HN 0.902 nan 8.360 nan 0.000 0.523 72 W N -0.635 120.659 121.300 -0.010 0.000 2.818 72 W HA 0.542 5.202 4.660 0.000 0.000 0.403 72 W C 1.498 178.084 176.519 0.112 0.000 0.991 72 W CA -0.185 57.193 57.345 0.055 0.000 1.925 72 W CB 0.323 29.768 29.460 -0.024 0.000 1.166 72 W HN 0.054 nan 8.180 nan 0.000 0.605 73 A N 0.740 123.683 122.820 0.206 0.000 2.066 73 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 73 A C 1.853 179.525 177.584 0.147 0.000 1.157 73 A CA 1.906 54.045 52.037 0.169 0.000 0.670 73 A CB -0.442 18.612 19.000 0.091 0.000 0.804 73 A HN 0.342 nan 8.150 nan 0.000 0.453 74 D N -0.731 119.737 120.400 0.114 0.000 2.363 74 D HA -0.011 4.629 4.640 -0.000 0.000 0.220 74 D C 0.400 176.768 176.300 0.114 0.000 0.994 74 D CA 0.235 54.283 54.000 0.080 0.000 0.890 74 D CB -0.092 40.724 40.800 0.027 0.000 0.906 74 D HN 0.255 nan 8.370 nan 0.000 0.530 75 I N 1.778 122.476 120.570 0.214 0.000 2.359 75 I HA 0.174 4.344 4.170 -0.000 0.000 0.294 75 I C -0.158 176.049 176.117 0.149 0.000 0.987 75 I CA -0.684 60.753 61.300 0.227 0.000 1.225 75 I CB 1.589 39.855 38.000 0.443 0.000 1.366 75 I HN -0.227 nan 8.210 nan 0.000 0.466 76 D N 8.361 128.775 120.400 0.025 0.000 2.347 76 D HA 0.254 4.894 4.640 -0.000 0.000 0.235 76 D C -2.018 174.156 176.300 -0.210 0.000 1.149 76 D CA -1.011 52.954 54.000 -0.060 0.000 0.850 76 D CB 1.231 42.010 40.800 -0.036 0.000 1.061 76 D HN 0.252 nan 8.370 nan 0.000 0.487 77 P HA -0.023 nan 4.420 nan 0.000 0.266 77 P C -0.386 176.743 177.300 -0.285 0.000 1.195 77 P CA -0.227 62.509 63.100 -0.607 0.000 0.768 77 P CB 0.977 32.222 31.700 -0.758 0.000 0.838 78 V N 5.255 125.026 119.914 -0.238 0.000 2.347 78 V HA 0.310 4.430 4.120 -0.000 0.000 0.280 78 V C -1.656 174.384 176.094 -0.089 0.000 1.021 78 V CA -1.847 60.373 62.300 -0.133 0.000 0.847 78 V CB 1.267 33.020 31.823 -0.117 0.000 0.990 78 V HN 0.612 nan 8.190 nan 0.000 0.444 79 P HA 0.261 nan 4.420 nan 0.000 0.278 79 P C -1.204 176.093 177.300 -0.006 0.000 1.258 79 P CA -0.640 62.447 63.100 -0.021 0.000 0.811 79 P CB 1.358 33.051 31.700 -0.012 0.000 1.063 80 Q N 1.951 121.759 119.800 0.013 0.000 2.271 80 Q HA 0.359 4.699 4.340 -0.000 0.000 0.258 80 Q C -1.166 174.848 176.000 0.023 0.000 0.936 80 Q CA -0.597 55.218 55.803 0.019 0.000 0.909 80 Q CB 0.454 29.209 28.738 0.028 0.000 1.253 80 Q HN 0.412 nan 8.270 nan 0.000 0.440 81 N N 1.419 120.129 118.700 0.017 0.000 2.410 81 N HA 0.259 4.999 4.740 -0.000 0.000 0.287 81 N C -1.741 173.777 175.510 0.014 0.000 1.044 81 N CA -0.794 52.265 53.050 0.015 0.000 0.881 81 N CB 1.779 40.272 38.487 0.009 0.000 1.405 81 N HN 0.481 nan 8.380 nan 0.000 0.490 82 D N 1.276 121.684 120.400 0.015 0.000 2.561 82 D HA 0.353 4.993 4.640 -0.000 0.000 0.232 82 D C 0.837 177.141 176.300 0.007 0.000 1.198 82 D CA 0.139 54.146 54.000 0.011 0.000 0.826 82 D CB 0.011 40.817 40.800 0.010 0.000 0.992 82 D HN 0.889 nan 8.370 nan 0.000 0.490 83 G N 2.076 110.880 108.800 0.007 0.000 2.806 83 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.236 83 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.236 83 G C -1.120 173.782 174.900 0.003 0.000 1.387 83 G CA -0.503 44.600 45.100 0.005 0.000 0.884 83 G HN 0.142 nan 8.290 nan 0.000 0.560 84 P HA -0.020 nan 4.420 nan 0.000 0.216 84 P C 0.800 178.099 177.300 -0.001 0.000 1.157 84 P CA 1.859 64.959 63.100 0.001 0.000 0.880 84 P CB -0.041 31.659 31.700 0.001 0.000 0.791 85 S N 1.532 117.231 115.700 -0.002 0.000 2.532 85 S HA 0.343 4.813 4.470 -0.000 0.000 0.256 85 S C -2.279 172.318 174.600 -0.005 0.000 1.298 85 S CA -0.943 57.254 58.200 -0.004 0.000 1.166 85 S CB 0.992 64.189 63.200 -0.004 0.000 1.022 85 S HN 0.178 nan 8.310 nan 0.000 0.480 86 P HA 0.312 nan 4.420 nan 0.000 0.275 86 P C -0.760 176.532 177.300 -0.013 0.000 1.227 86 P CA -0.330 62.765 63.100 -0.008 0.000 0.781 86 P CB 0.833 32.528 31.700 -0.009 0.000 0.906 87 V N 3.024 122.930 119.914 -0.012 0.000 2.581 87 V HA 0.150 4.270 4.120 -0.000 0.000 0.303 87 V C 0.858 176.939 176.094 -0.022 0.000 1.041 87 V CA -0.744 61.547 62.300 -0.015 0.000 0.907 87 V CB 1.416 33.233 31.823 -0.010 0.000 0.994 87 V HN 0.615 nan 8.190 nan 0.000 0.442 88 V N 1.152 121.049 119.914 -0.029 0.000 5.637 88 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 88 V C 0.137 176.199 176.094 -0.054 0.000 0.678 88 V CA 1.363 63.639 62.300 -0.039 0.000 0.578 88 V CB -1.963 29.843 31.823 -0.029 0.000 0.235 88 V HN 1.184 nan 8.190 nan 0.000 0.609 89 Q N 1.528 121.290 119.800 -0.063 0.000 2.294 89 Q HA 0.654 4.994 4.340 -0.000 0.000 0.257 89 Q C -0.043 175.863 176.000 -0.156 0.000 0.955 89 Q CA -0.843 54.911 55.803 -0.082 0.000 0.936 89 Q CB 1.115 29.818 28.738 -0.059 0.000 1.188 89 Q HN 0.843 nan 8.270 nan 0.000 0.420 90 I N 5.355 125.778 120.570 -0.246 0.000 2.395 90 I HA 0.162 4.332 4.170 -0.000 0.000 0.289 90 I C 0.116 175.838 176.117 -0.657 0.000 1.023 90 I CA -0.969 60.049 61.300 -0.470 0.000 1.350 90 I CB 0.725 38.346 38.000 -0.633 0.000 1.409 90 I HN 0.619 nan 8.210 nan 0.000 0.507 91 I N 4.535 124.783 120.570 -0.537 0.000 2.395 91 I HA 0.354 4.524 4.170 -0.000 0.000 0.289 91 I C -0.997 174.777 176.117 -0.571 0.000 1.023 91 I CA -0.015 61.039 61.300 -0.410 0.000 1.350 91 I CB 0.058 37.932 38.000 -0.209 0.000 1.409 91 I HN 0.274 nan 8.210 nan 0.000 0.507 92 Y N 3.329 123.531 120.300 -0.163 0.000 2.429 92 Y HA 0.582 5.132 4.550 0.000 0.000 0.342 92 Y C 0.897 176.768 175.900 -0.049 0.000 1.004 92 Y CA -0.839 57.138 58.100 -0.205 0.000 1.075 92 Y CB 1.996 40.324 38.460 -0.220 0.000 1.214 92 Y HN 0.825 nan 8.280 nan 0.000 0.455 93 S N 0.241 116.052 115.700 0.186 0.000 2.600 93 S HA 0.033 4.503 4.470 -0.000 0.000 0.265 93 S C 1.083 175.804 174.600 0.201 0.000 1.325 93 S CA -0.441 57.857 58.200 0.164 0.000 1.002 93 S CB 1.244 64.541 63.200 0.162 0.000 0.921 93 S HN 0.832 nan 8.310 nan 0.000 0.554 94 E N 1.148 121.437 120.200 0.148 0.000 2.049 94 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 94 E C 1.945 178.649 176.600 0.173 0.000 1.007 94 E CA 1.983 58.469 56.400 0.143 0.000 0.809 94 E CB -0.283 29.484 29.700 0.111 0.000 0.749 94 E HN 0.759 nan 8.360 nan 0.000 0.450 95 K N -0.964 119.539 120.400 0.171 0.000 2.032 95 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 95 K C 2.230 178.934 176.600 0.174 0.000 1.048 95 K CA 1.555 57.942 56.287 0.167 0.000 0.927 95 K CB -0.436 32.117 32.500 0.089 0.000 0.712 95 K HN 0.215 nan 8.250 nan 0.000 0.441 96 F N 1.454 121.447 119.950 0.072 0.000 2.075 96 F HA -0.212 4.315 4.527 0.000 0.000 0.297 96 F C 2.695 178.519 175.800 0.039 0.000 1.113 96 F CA 1.661 59.700 58.000 0.065 0.000 1.218 96 F CB -0.107 38.959 39.000 0.110 0.000 0.984 96 F HN -0.009 nan 8.300 nan 0.000 0.472 97 R N 0.285 121.006 120.500 0.368 0.000 2.127 97 R HA -0.227 4.113 4.340 -0.000 0.000 0.238 97 R C 1.902 178.299 176.300 0.161 0.000 1.134 97 R CA 2.103 58.334 56.100 0.218 0.000 0.975 97 R CB -0.657 29.753 30.300 0.183 0.000 0.865 97 R HN 0.420 nan 8.270 nan 0.000 0.447 98 D N -0.627 119.868 120.400 0.160 0.000 2.084 98 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 98 D C 1.852 178.192 176.300 0.066 0.000 0.990 98 D CA 1.614 55.711 54.000 0.162 0.000 0.826 98 D CB 0.105 41.015 40.800 0.184 0.000 0.971 98 D HN 0.057 nan 8.370 nan 0.000 0.453 99 V N -0.209 119.659 119.914 -0.076 0.000 2.287 99 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 99 V C 2.024 177.848 176.094 -0.450 0.000 1.053 99 V CA 1.730 63.781 62.300 -0.415 0.000 1.027 99 V CB -0.798 30.737 31.823 -0.479 0.000 0.646 99 V HN 0.339 nan 8.190 nan 0.000 0.447 100 Y N 0.110 120.289 120.300 -0.201 0.000 2.439 100 Y HA -0.112 4.438 4.550 -0.000 0.000 0.292 100 Y C 2.424 178.298 175.900 -0.043 0.000 1.130 100 Y CA 1.234 59.264 58.100 -0.116 0.000 1.254 100 Y CB -0.223 38.151 38.460 -0.143 0.000 1.000 100 Y HN 0.314 nan 8.280 nan 0.000 0.554 101 D N -1.285 119.142 120.400 0.045 0.000 2.178 101 D HA -0.178 4.462 4.640 -0.000 0.000 0.202 101 D C 1.484 177.659 176.300 -0.208 0.000 0.974 101 D CA 1.376 55.344 54.000 -0.052 0.000 0.841 101 D CB -0.198 40.566 40.800 -0.060 0.000 0.953 101 D HN 0.377 nan 8.370 nan 0.000 0.478 102 Y N -0.613 119.557 120.300 -0.216 0.000 2.365 102 Y HA -0.027 4.523 4.550 -0.000 0.000 0.293 102 Y C 1.987 177.723 175.900 -0.273 0.000 1.119 102 Y CA 0.135 58.059 58.100 -0.293 0.000 1.203 102 Y CB -0.279 37.824 38.460 -0.596 0.000 1.026 102 Y HN -0.106 nan 8.280 nan 0.000 0.549 103 F N 1.003 120.763 119.950 -0.316 0.000 2.102 103 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 103 F C 2.247 177.909 175.800 -0.230 0.000 1.105 103 F CA 1.555 59.360 58.000 -0.326 0.000 1.239 103 F CB -0.325 38.385 39.000 -0.483 0.000 0.991 103 F HN -0.189 nan 8.300 nan 0.000 0.474 104 R N 0.146 120.530 120.500 -0.194 0.000 2.091 104 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 104 R C 2.507 178.629 176.300 -0.297 0.000 1.136 104 R CA 1.402 57.354 56.100 -0.247 0.000 0.959 104 R CB -0.883 29.367 30.300 -0.082 0.000 0.856 104 R HN 0.422 nan 8.270 nan 0.000 0.437 105 A N 0.408 123.087 122.820 -0.236 0.000 1.865 105 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 105 A C 2.331 179.820 177.584 -0.159 0.000 1.191 105 A CA 1.702 53.633 52.037 -0.176 0.000 0.623 105 A CB -0.690 18.211 19.000 -0.164 0.000 0.826 105 A HN 0.141 nan 8.150 nan 0.000 0.444 106 V N 0.039 119.853 119.914 -0.166 0.000 2.343 106 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 106 V C 2.526 178.394 176.094 -0.377 0.000 1.051 106 V CA 1.790 64.011 62.300 -0.131 0.000 1.036 106 V CB -0.750 31.075 31.823 0.003 0.000 0.654 106 V HN 0.552 nan 8.190 nan 0.000 0.451 107 L N -0.331 120.447 121.223 -0.743 0.000 1.994 107 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 107 L C 2.726 179.352 176.870 -0.407 0.000 1.071 107 L CA 2.247 56.563 54.840 -0.873 0.000 0.745 107 L CB -0.552 40.917 42.059 -0.983 0.000 0.892 107 L HN 0.425 nan 8.230 nan 0.000 0.431 108 Q N 0.128 119.750 119.800 -0.296 0.000 2.248 108 Q HA -0.230 4.110 4.340 -0.000 0.000 0.208 108 Q C 1.694 177.636 176.000 -0.098 0.000 0.984 108 Q CA 1.581 57.289 55.803 -0.158 0.000 0.875 108 Q CB 0.125 28.786 28.738 -0.128 0.000 0.910 108 Q HN 0.454 nan 8.270 nan 0.000 0.433 109 R N -0.106 120.337 120.500 -0.094 0.000 2.393 109 R HA 0.043 4.383 4.340 -0.000 0.000 0.244 109 R C -0.092 176.214 176.300 0.009 0.000 0.920 109 R CA 0.428 56.510 56.100 -0.030 0.000 1.076 109 R CB 0.323 30.616 30.300 -0.012 0.000 1.119 109 R HN 0.161 nan 8.270 nan 0.000 0.524 110 D N 2.971 123.371 120.400 -0.000 0.000 2.701 110 D HA -0.209 4.431 4.640 -0.000 0.000 0.235 110 D C -0.401 176.014 176.300 0.191 0.000 1.155 110 D CA 0.832 54.910 54.000 0.130 0.000 0.649 110 D CB -0.817 40.052 40.800 0.115 0.000 1.050 110 D HN 0.455 nan 8.370 nan 0.000 0.425 111 E N 0.618 120.931 120.200 0.188 0.000 2.159 111 E HA -0.022 4.328 4.350 -0.000 0.000 0.272 111 E C 0.211 176.944 176.600 0.223 0.000 1.138 111 E CA -0.334 56.169 56.400 0.172 0.000 0.915 111 E CB 0.386 30.170 29.700 0.140 0.000 1.028 111 E HN 0.065 nan 8.360 nan 0.000 0.423 112 R N 3.336 123.899 120.500 0.104 0.000 4.680 112 R HA 0.092 4.432 4.340 -0.000 0.000 0.222 112 R C -0.118 176.185 176.300 0.004 0.000 1.803 112 R CA -0.085 56.025 56.100 0.016 0.000 1.560 112 R CB -0.703 29.581 30.300 -0.028 0.000 1.412 112 R HN 0.428 nan 8.270 nan 0.000 0.815 113 S N -1.301 114.430 115.700 0.052 0.000 2.722 113 S HA 0.315 4.785 4.470 -0.000 0.000 0.292 113 S C 0.929 175.564 174.600 0.058 0.000 1.135 113 S CA -0.849 57.367 58.200 0.027 0.000 1.003 113 S CB 2.272 65.475 63.200 0.005 0.000 1.067 113 S HN 0.132 nan 8.310 nan 0.000 0.546 114 E N 0.973 121.192 120.200 0.032 0.000 2.152 114 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 114 E C 2.243 178.945 176.600 0.170 0.000 0.983 114 E CA 0.908 57.356 56.400 0.081 0.000 0.818 114 E CB -0.200 29.518 29.700 0.030 0.000 0.758 114 E HN 0.815 nan 8.360 nan 0.000 0.467 115 R N 0.285 120.845 120.500 0.100 0.000 2.115 115 R HA 0.062 4.402 4.340 -0.000 0.000 0.230 115 R C 2.211 178.791 176.300 0.466 0.000 1.111 115 R CA 1.295 57.508 56.100 0.188 0.000 0.976 115 R CB -0.461 29.684 30.300 -0.258 0.000 0.870 115 R HN -0.002 nan 8.270 nan 0.000 0.445 116 A N 1.288 124.340 122.820 0.387 0.000 1.898 116 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 116 A C 1.998 179.807 177.584 0.374 0.000 1.181 116 A CA 1.018 53.346 52.037 0.485 0.000 0.620 116 A CB -0.688 18.582 19.000 0.450 0.000 0.819 116 A HN 0.439 nan 8.150 nan 0.000 0.442 117 F N 0.896 120.920 119.950 0.123 0.000 2.126 117 F HA -0.170 4.357 4.527 0.000 0.000 0.299 117 F C 2.089 177.898 175.800 0.016 0.000 1.096 117 F CA 2.163 60.176 58.000 0.021 0.000 1.255 117 F CB -0.190 38.783 39.000 -0.045 0.000 0.997 117 F HN 0.136 nan 8.300 nan 0.000 0.479 118 K N -0.314 120.119 120.400 0.055 0.000 2.148 118 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 118 K C 1.936 178.524 176.600 -0.021 0.000 1.050 118 K CA 1.261 57.519 56.287 -0.048 0.000 0.942 118 K CB -0.489 32.095 32.500 0.140 0.000 0.724 118 K HN 0.269 nan 8.250 nan 0.000 0.446 119 L N 1.509 122.801 121.223 0.115 0.000 2.083 119 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 119 L C 2.277 179.040 176.870 -0.178 0.000 1.083 119 L CA 2.126 56.958 54.840 -0.013 0.000 0.752 119 L CB -0.995 41.057 42.059 -0.011 0.000 0.899 119 L HN 0.293 nan 8.230 nan 0.000 0.433 120 T N -3.065 111.398 114.554 -0.152 0.000 2.833 120 T HA -0.251 4.099 4.350 -0.000 0.000 0.269 120 T C 2.105 176.548 174.700 -0.428 0.000 1.054 120 T CA 1.274 63.204 62.100 -0.283 0.000 1.135 120 T CB -0.587 68.156 68.868 -0.209 0.000 0.869 120 T HN 0.429 nan 8.240 nan 0.000 0.466 121 R N 1.049 121.295 120.500 -0.422 0.000 2.105 121 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 121 R C 1.756 177.905 176.300 -0.253 0.000 1.135 121 R CA 1.895 57.776 56.100 -0.366 0.000 0.967 121 R CB -0.351 29.722 30.300 -0.377 0.000 0.861 121 R HN 0.403 nan 8.270 nan 0.000 0.442 122 D N -0.079 120.177 120.400 -0.241 0.000 2.123 122 D HA -0.051 4.589 4.640 -0.000 0.000 0.200 122 D C 1.699 177.772 176.300 -0.378 0.000 0.976 122 D CA 1.292 55.158 54.000 -0.224 0.000 0.831 122 D CB -0.171 40.556 40.800 -0.121 0.000 0.974 122 D HN 0.322 nan 8.370 nan 0.000 0.469 123 A N 0.857 123.348 122.820 -0.548 0.000 1.902 123 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 123 A C 2.339 179.651 177.584 -0.453 0.000 1.181 123 A CA 0.872 52.445 52.037 -0.774 0.000 0.623 123 A CB -0.696 17.613 19.000 -1.152 0.000 0.818 123 A HN 0.194 nan 8.150 nan 0.000 0.443 124 I N -0.754 119.547 120.570 -0.449 0.000 2.394 124 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 124 I C 2.538 178.549 176.117 -0.177 0.000 1.136 124 I CA 1.609 62.685 61.300 -0.373 0.000 1.425 124 I CB -0.262 37.402 38.000 -0.560 0.000 1.079 124 I HN 0.539 nan 8.210 nan 0.000 0.425 125 E N 1.329 121.428 120.200 -0.169 0.000 2.106 125 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 125 E C 2.341 178.887 176.600 -0.089 0.000 0.984 125 E CA 0.903 57.244 56.400 -0.097 0.000 0.806 125 E CB 0.096 29.739 29.700 -0.096 0.000 0.750 125 E HN 0.476 nan 8.360 nan 0.000 0.458 126 L N 0.100 121.217 121.223 -0.176 0.000 2.156 126 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 126 L C 0.784 177.689 176.870 0.057 0.000 1.095 126 L CA 0.553 55.274 54.840 -0.198 0.000 0.770 126 L CB -0.001 41.594 42.059 -0.774 0.000 0.914 126 L HN 0.114 nan 8.230 nan 0.000 0.439 127 N N -0.856 117.869 118.700 0.042 0.000 2.932 127 N HA 0.179 4.919 4.740 -0.000 0.000 0.242 127 N C -0.036 175.531 175.510 0.095 0.000 1.351 127 N CA 0.183 53.309 53.050 0.126 0.000 0.785 127 N CB 1.025 39.620 38.487 0.180 0.000 1.501 127 N HN 0.004 nan 8.380 nan 0.000 0.584 128 A N 1.913 124.818 122.820 0.141 0.000 2.239 128 A HA 0.323 4.643 4.320 -0.000 0.000 0.209 128 A C 1.587 179.423 177.584 0.421 0.000 1.171 128 A CA 1.123 53.339 52.037 0.298 0.000 0.768 128 A CB -0.225 18.948 19.000 0.288 0.000 0.790 128 A HN 0.683 nan 8.150 nan 0.000 0.478 129 A N -0.418 122.560 122.820 0.265 0.000 2.308 129 A HA 0.129 4.449 4.320 -0.000 0.000 0.217 129 A C 0.909 178.657 177.584 0.273 0.000 1.216 129 A CA -0.199 51.996 52.037 0.262 0.000 0.864 129 A CB -0.261 18.853 19.000 0.191 0.000 0.902 129 A HN 0.370 nan 8.150 nan 0.000 0.499 130 N N 1.051 119.877 118.700 0.211 0.000 2.448 130 N HA 0.072 4.812 4.740 -0.000 0.000 0.250 130 N C 0.786 176.411 175.510 0.193 0.000 1.136 130 N CA -0.237 52.859 53.050 0.077 0.000 0.953 130 N CB 0.128 38.589 38.487 -0.044 0.000 1.251 130 N HN 0.527 nan 8.380 nan 0.000 0.502 131 Y N 2.005 122.479 120.300 0.289 0.000 2.256 131 Y HA -0.112 4.438 4.550 -0.000 0.000 0.288 131 Y C 1.766 177.889 175.900 0.371 0.000 1.155 131 Y CA 1.062 59.370 58.100 0.346 0.000 1.203 131 Y CB -0.925 37.661 38.460 0.209 0.000 0.980 131 Y HN 0.216 nan 8.280 nan 0.000 0.530 132 T N 0.573 115.038 114.554 -0.148 0.000 2.777 132 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 132 T C 2.061 176.970 174.700 0.348 0.000 1.040 132 T CA 1.683 63.870 62.100 0.144 0.000 1.141 132 T CB -0.664 68.201 68.868 -0.004 0.000 0.868 132 T HN 0.293 nan 8.240 nan 0.000 0.444 133 V N -0.083 119.928 119.914 0.162 0.000 2.287 133 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 133 V C 2.084 178.240 176.094 0.104 0.000 1.053 133 V CA 1.526 63.842 62.300 0.026 0.000 1.027 133 V CB -0.739 30.794 31.823 -0.483 0.000 0.646 133 V HN 0.610 nan 8.190 nan 0.000 0.447 134 W N -0.600 120.799 121.300 0.166 0.000 2.363 134 W HA -0.171 4.489 4.660 -0.000 0.000 0.296 134 W C 2.640 179.340 176.519 0.302 0.000 1.212 134 W CA 1.633 59.067 57.345 0.148 0.000 1.260 134 W CB -0.502 29.031 29.460 0.122 0.000 1.131 134 W HN 0.393 nan 8.180 nan 0.000 0.530 135 H N -0.987 118.393 119.070 0.516 0.000 2.299 135 H HA -0.241 4.315 4.556 -0.000 0.000 0.302 135 H C 1.962 177.552 175.328 0.436 0.000 1.078 135 H CA 2.065 58.388 56.048 0.458 0.000 1.323 135 H CB -0.989 29.028 29.762 0.425 0.000 1.381 135 H HN 0.086 nan 8.280 nan 0.000 0.498 136 F N 1.482 121.498 119.950 0.110 0.000 2.126 136 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 136 F C 2.818 178.684 175.800 0.110 0.000 1.096 136 F CA 1.918 59.936 58.000 0.031 0.000 1.255 136 F CB -0.460 38.641 39.000 0.169 0.000 0.997 136 F HN 0.135 nan 8.300 nan 0.000 0.479 137 R N 0.176 120.788 120.500 0.187 0.000 2.105 137 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 137 R C 2.440 178.881 176.300 0.235 0.000 1.135 137 R CA 1.523 57.708 56.100 0.141 0.000 0.967 137 R CB -0.223 30.132 30.300 0.092 0.000 0.861 137 R HN 0.261 nan 8.270 nan 0.000 0.442 138 R N -0.327 120.357 120.500 0.307 0.000 2.092 138 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 138 R C 2.280 178.733 176.300 0.257 0.000 1.119 138 R CA 1.315 57.659 56.100 0.407 0.000 0.970 138 R CB -0.177 30.385 30.300 0.436 0.000 0.864 138 R HN 0.100 nan 8.270 nan 0.000 0.440 139 V N 1.696 121.616 119.914 0.010 0.000 2.287 139 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 139 V C 2.316 178.325 176.094 -0.142 0.000 1.053 139 V CA 1.753 63.995 62.300 -0.097 0.000 1.027 139 V CB -0.409 31.274 31.823 -0.233 0.000 0.646 139 V HN 0.299 nan 8.190 nan 0.000 0.447 140 L N -0.923 120.154 121.223 -0.243 0.000 2.046 140 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 140 L C 2.436 179.213 176.870 -0.155 0.000 1.077 140 L CA 1.387 56.099 54.840 -0.214 0.000 0.747 140 L CB -0.601 41.364 42.059 -0.156 0.000 0.896 140 L HN 0.298 nan 8.230 nan 0.000 0.432 141 L N -0.058 121.160 121.223 -0.009 0.000 2.081 141 L HA -0.309 4.031 4.340 -0.000 0.000 0.212 141 L C 3.366 180.172 176.870 -0.107 0.000 1.080 141 L CA 1.862 56.691 54.840 -0.019 0.000 0.754 141 L CB -0.821 41.415 42.059 0.295 0.000 0.893 141 L HN 0.325 nan 8.230 nan 0.000 0.433 142 R N -0.408 120.025 120.500 -0.111 0.000 2.052 142 R HA -0.082 4.258 4.340 -0.000 0.000 0.226 142 R C 2.267 178.461 176.300 -0.176 0.000 1.145 142 R CA 1.541 57.510 56.100 -0.219 0.000 0.952 142 R CB -1.546 28.615 30.300 -0.231 0.000 0.847 142 R HN 0.292 nan 8.270 nan 0.000 0.431 143 S N 1.360 116.973 115.700 -0.146 0.000 2.369 143 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 143 S C 1.955 176.467 174.600 -0.146 0.000 1.043 143 S CA 1.785 59.907 58.200 -0.130 0.000 1.074 143 S CB -0.371 62.756 63.200 -0.121 0.000 0.962 143 S HN 0.469 nan 8.310 nan 0.000 0.433 144 L N 1.217 122.327 121.223 -0.189 0.000 2.610 144 L HA 0.102 4.442 4.340 -0.000 0.000 0.232 144 L C 0.288 177.035 176.870 -0.205 0.000 1.149 144 L CA 0.185 54.900 54.840 -0.209 0.000 0.872 144 L CB -0.803 41.075 42.059 -0.301 0.000 0.992 144 L HN 0.356 nan 8.230 nan 0.000 0.447 145 Q N 0.888 120.575 119.800 -0.188 0.000 2.423 145 Q HA -0.174 4.166 4.340 -0.000 0.000 0.332 145 Q C -0.272 175.628 176.000 -0.167 0.000 1.355 145 Q CA 0.610 56.313 55.803 -0.166 0.000 0.947 145 Q CB -0.881 27.778 28.738 -0.133 0.000 1.189 145 Q HN 0.395 nan 8.270 nan 0.000 0.418 146 K N 1.064 121.339 120.400 -0.209 0.000 2.219 146 K HA 0.089 4.409 4.320 -0.000 0.000 0.258 146 K C 0.167 176.709 176.600 -0.097 0.000 1.008 146 K CA -0.453 55.708 56.287 -0.210 0.000 0.928 146 K CB 0.414 32.697 32.500 -0.362 0.000 0.983 146 K HN 0.141 nan 8.250 nan 0.000 0.484 147 D N 2.283 122.643 120.400 -0.068 0.000 2.349 147 D HA -0.022 4.618 4.640 -0.000 0.000 0.266 147 D C 0.990 177.307 176.300 0.027 0.000 1.293 147 D CA 0.168 54.157 54.000 -0.019 0.000 0.926 147 D CB 0.272 41.062 40.800 -0.017 0.000 1.090 147 D HN 0.355 nan 8.370 nan 0.000 0.502 148 L N 2.849 124.104 121.223 0.052 0.000 2.201 148 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 148 L C 2.110 179.026 176.870 0.076 0.000 1.105 148 L CA 0.685 55.588 54.840 0.105 0.000 0.775 148 L CB -0.230 41.922 42.059 0.154 0.000 0.913 148 L HN 0.439 nan 8.230 nan 0.000 0.440 149 Q N 0.368 120.195 119.800 0.046 0.000 2.224 149 Q HA -0.230 4.109 4.340 -0.000 0.000 0.203 149 Q C 1.994 178.012 176.000 0.031 0.000 0.970 149 Q CA 1.504 57.323 55.803 0.027 0.000 0.865 149 Q CB 0.036 28.783 28.738 0.014 0.000 0.922 149 Q HN 0.466 nan 8.270 nan 0.000 0.445 150 E N -0.541 119.685 120.200 0.043 0.000 2.072 150 E HA -0.203 4.147 4.350 -0.000 0.000 0.190 150 E C 1.559 178.219 176.600 0.100 0.000 0.982 150 E CA 0.993 57.426 56.400 0.054 0.000 0.803 150 E CB -0.017 29.707 29.700 0.040 0.000 0.755 150 E HN 0.268 nan 8.360 nan 0.000 0.453 151 E N 0.015 120.294 120.200 0.132 0.000 2.153 151 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 151 E C 1.834 178.543 176.600 0.181 0.000 0.988 151 E CA 1.179 57.713 56.400 0.223 0.000 0.811 151 E CB -0.026 29.828 29.700 0.257 0.000 0.746 151 E HN 0.266 nan 8.360 nan 0.000 0.466 152 M N 0.511 120.151 119.600 0.067 0.000 2.159 152 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 152 M C 1.598 177.861 176.300 -0.061 0.000 1.063 152 M CA 1.150 56.428 55.300 -0.036 0.000 1.110 152 M CB -0.922 31.639 32.600 -0.064 0.000 1.374 152 M HN 0.176 nan 8.290 nan 0.000 0.411 153 N N -0.344 118.358 118.700 0.004 0.000 2.142 153 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 153 N C 1.703 177.236 175.510 0.039 0.000 1.023 153 N CA 1.125 54.174 53.050 -0.001 0.000 0.852 153 N CB -0.623 37.883 38.487 0.031 0.000 0.998 153 N HN 0.363 nan 8.380 nan 0.000 0.424 154 Y N 1.720 122.008 120.300 -0.020 0.000 2.070 154 Y HA -0.163 4.387 4.550 -0.000 0.000 0.280 154 Y C 2.344 178.239 175.900 -0.008 0.000 1.148 154 Y CA 1.182 59.283 58.100 0.003 0.000 1.125 154 Y CB -0.757 37.732 38.460 0.048 0.000 0.975 154 Y HN -0.085 nan 8.280 nan 0.000 0.492 155 I N 0.456 120.971 120.570 -0.091 0.000 2.361 155 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 155 I C 2.238 178.138 176.117 -0.362 0.000 1.133 155 I CA 1.238 62.385 61.300 -0.255 0.000 1.413 155 I CB -0.640 37.301 38.000 -0.098 0.000 1.073 155 I HN 0.394 nan 8.210 nan 0.000 0.424 156 I N 0.002 120.363 120.570 -0.348 0.000 2.286 156 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 156 I C 2.491 178.502 176.117 -0.177 0.000 1.115 156 I CA 1.280 62.326 61.300 -0.422 0.000 1.392 156 I CB -0.639 37.127 38.000 -0.389 0.000 1.065 156 I HN 0.279 nan 8.210 nan 0.000 0.418 157 A N 1.187 123.911 122.820 -0.159 0.000 1.872 157 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 157 A C 2.216 179.707 177.584 -0.154 0.000 1.187 157 A CA 0.966 52.938 52.037 -0.109 0.000 0.614 157 A CB -0.486 18.466 19.000 -0.080 0.000 0.826 157 A HN 0.236 nan 8.150 nan 0.000 0.442 158 I N 0.329 120.737 120.570 -0.270 0.000 2.151 158 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 158 I C 2.425 178.414 176.117 -0.213 0.000 1.080 158 I CA 1.573 62.719 61.300 -0.256 0.000 1.339 158 I CB -1.175 36.622 38.000 -0.338 0.000 1.039 158 I HN 0.314 nan 8.210 nan 0.000 0.409 159 I N 0.449 120.853 120.570 -0.278 0.000 2.286 159 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 159 I C 2.425 178.440 176.117 -0.170 0.000 1.115 159 I CA 1.169 62.273 61.300 -0.326 0.000 1.392 159 I CB -0.333 37.365 38.000 -0.502 0.000 1.065 159 I HN 0.237 nan 8.210 nan 0.000 0.418 160 E N 0.780 120.933 120.200 -0.079 0.000 2.110 160 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 160 E C 2.271 178.844 176.600 -0.046 0.000 0.988 160 E CA 1.669 58.043 56.400 -0.043 0.000 0.804 160 E CB -0.010 29.687 29.700 -0.005 0.000 0.745 160 E HN 0.597 nan 8.360 nan 0.000 0.458 161 E N 0.351 120.517 120.200 -0.056 0.000 2.371 161 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 161 E C 0.638 177.219 176.600 -0.032 0.000 1.012 161 E CA 0.518 56.896 56.400 -0.037 0.000 0.860 161 E CB -0.009 29.670 29.700 -0.035 0.000 0.811 161 E HN 0.263 nan 8.360 nan 0.000 0.502 162 Q N -0.483 119.284 119.800 -0.056 0.000 3.180 162 Q HA 0.145 4.485 4.340 -0.000 0.000 0.317 162 Q C -2.222 173.743 176.000 -0.059 0.000 0.824 162 Q CA -1.232 54.546 55.803 -0.043 0.000 0.926 162 Q CB 1.962 30.677 28.738 -0.037 0.000 1.487 162 Q HN 0.265 nan 8.270 nan 0.000 0.389 163 P HA -0.130 nan 4.420 nan 0.000 0.231 163 P C 0.286 177.691 177.300 0.175 0.000 1.158 163 P CA 0.846 64.017 63.100 0.118 0.000 0.763 163 P CB 0.403 32.171 31.700 0.114 0.000 0.805 164 K N -0.518 119.878 120.400 -0.007 0.000 2.414 164 K HA 0.136 4.456 4.320 -0.000 0.000 0.204 164 K C 0.521 176.906 176.600 -0.359 0.000 1.026 164 K CA -0.311 55.877 56.287 -0.165 0.000 1.108 164 K CB 0.054 32.566 32.500 0.021 0.000 0.855 164 K HN 0.111 nan 8.250 nan 0.000 0.517 165 N N 0.683 119.242 118.700 -0.235 0.000 2.434 165 N HA 0.042 4.782 4.740 -0.000 0.000 0.272 165 N C 0.505 175.930 175.510 -0.142 0.000 1.040 165 N CA 0.040 53.016 53.050 -0.124 0.000 0.956 165 N CB 0.584 39.044 38.487 -0.046 0.000 1.108 165 N HN -0.064 nan 8.380 nan 0.000 0.481 166 Y N 2.576 122.869 120.300 -0.011 0.000 2.200 166 Y HA -0.171 4.379 4.550 -0.000 0.000 0.290 166 Y C 2.103 178.034 175.900 0.051 0.000 1.137 166 Y CA 1.371 59.518 58.100 0.078 0.000 1.163 166 Y CB 0.123 38.646 38.460 0.105 0.000 0.988 166 Y HN 0.573 nan 8.280 nan 0.000 0.518 167 Q N -0.254 119.625 119.800 0.132 0.000 2.135 167 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 167 Q C 2.521 178.252 176.000 -0.448 0.000 0.981 167 Q CA 1.980 57.732 55.803 -0.085 0.000 0.856 167 Q CB -0.945 27.736 28.738 -0.094 0.000 0.902 167 Q HN 0.555 nan 8.270 nan 0.000 0.425 168 V N -3.402 116.212 119.914 -0.500 0.000 2.427 168 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 168 V C 1.586 177.391 176.094 -0.482 0.000 1.051 168 V CA 1.384 63.259 62.300 -0.709 0.000 1.048 168 V CB -0.991 30.478 31.823 -0.591 0.000 0.666 168 V HN 0.344 nan 8.190 nan 0.000 0.456 169 W N 0.206 121.350 121.300 -0.261 0.000 2.436 169 W HA 0.047 4.707 4.660 -0.000 0.000 0.284 169 W C 2.662 179.095 176.519 -0.144 0.000 1.225 169 W CA 1.381 58.604 57.345 -0.202 0.000 1.271 169 W CB -0.472 28.916 29.460 -0.119 0.000 1.114 169 W HN 0.442 nan 8.180 nan 0.000 0.559 170 H N -1.386 117.710 119.070 0.044 0.000 2.326 170 H HA -0.218 4.338 4.556 -0.000 0.000 0.301 170 H C 2.101 177.362 175.328 -0.112 0.000 1.081 170 H CA 2.497 58.533 56.048 -0.021 0.000 1.334 170 H CB -0.596 29.170 29.762 0.007 0.000 1.385 170 H HN 0.152 nan 8.280 nan 0.000 0.504 171 H N 0.390 119.226 119.070 -0.389 0.000 2.319 171 H HA -0.091 4.465 4.556 0.000 0.000 0.299 171 H C 2.618 177.697 175.328 -0.415 0.000 1.092 171 H CA 2.152 57.929 56.048 -0.453 0.000 1.302 171 H CB -0.132 29.301 29.762 -0.548 0.000 1.373 171 H HN 0.244 nan 8.280 nan 0.000 0.497 172 R N 0.308 120.607 120.500 -0.335 0.000 2.105 172 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 172 R C 2.536 178.688 176.300 -0.248 0.000 1.135 172 R CA 1.645 57.544 56.100 -0.336 0.000 0.967 172 R CB -0.187 29.877 30.300 -0.393 0.000 0.861 172 R HN 0.340 nan 8.270 nan 0.000 0.442 173 R N 0.044 120.408 120.500 -0.226 0.000 2.092 173 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 173 R C 2.055 178.101 176.300 -0.423 0.000 1.119 173 R CA 1.425 57.341 56.100 -0.308 0.000 0.970 173 R CB -0.097 29.901 30.300 -0.502 0.000 0.864 173 R HN 0.104 nan 8.270 nan 0.000 0.440 174 V N 1.451 121.014 119.914 -0.586 0.000 2.343 174 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 174 V C 2.375 177.964 176.094 -0.841 0.000 1.051 174 V CA 1.610 63.471 62.300 -0.731 0.000 1.036 174 V CB -0.392 30.876 31.823 -0.925 0.000 0.654 174 V HN 0.344 nan 8.190 nan 0.000 0.451 175 L N -0.449 120.352 121.223 -0.703 0.000 2.017 175 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 175 L C 2.504 179.324 176.870 -0.084 0.000 1.073 175 L CA 1.311 55.897 54.840 -0.424 0.000 0.745 175 L CB -0.702 41.165 42.059 -0.320 0.000 0.894 175 L HN 0.201 nan 8.230 nan 0.000 0.432 176 V N -0.145 119.764 119.914 -0.008 0.000 2.469 176 V HA -0.280 3.840 4.120 -0.000 0.000 0.251 176 V C 2.341 178.640 176.094 0.341 0.000 1.064 176 V CA 1.737 64.143 62.300 0.178 0.000 1.066 176 V CB -0.500 31.521 31.823 0.330 0.000 0.667 176 V HN 0.452 nan 8.190 nan 0.000 0.461 177 E N -1.051 119.347 120.200 0.330 0.000 2.047 177 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 177 E C 2.125 178.967 176.600 0.404 0.000 0.987 177 E CA 1.542 58.186 56.400 0.407 0.000 0.799 177 E CB -0.168 29.699 29.700 0.279 0.000 0.752 177 E HN 0.640 nan 8.360 nan 0.000 0.449 178 W N 0.822 122.195 121.300 0.122 0.000 2.333 178 W HA -0.121 4.539 4.660 0.000 0.000 0.316 178 W C 1.984 178.550 176.519 0.078 0.000 1.215 178 W CA 0.793 58.184 57.345 0.077 0.000 1.278 178 W CB -0.986 28.494 29.460 0.032 0.000 1.154 178 W HN 0.111 nan 8.180 nan 0.000 0.486 179 L N 0.526 121.944 121.223 0.327 0.000 2.478 179 L HA -0.065 4.275 4.340 -0.000 0.000 0.223 179 L C 1.187 178.164 176.870 0.179 0.000 1.140 179 L CA 0.734 55.691 54.840 0.195 0.000 0.842 179 L CB -0.735 41.400 42.059 0.127 0.000 0.953 179 L HN -0.095 nan 8.230 nan 0.000 0.452 180 K N 0.761 121.319 120.400 0.262 0.000 2.975 180 K HA -0.231 4.089 4.320 -0.000 0.000 0.257 180 K C -0.191 176.532 176.600 0.205 0.000 1.005 180 K CA 0.881 57.375 56.287 0.345 0.000 0.738 180 K CB -1.643 31.009 32.500 0.254 0.000 1.236 180 K HN 0.380 nan 8.250 nan 0.000 0.483 181 D N 0.218 120.632 120.400 0.023 0.000 2.462 181 D HA 0.243 4.883 4.640 -0.000 0.000 0.245 181 D C -1.767 174.333 176.300 -0.334 0.000 1.122 181 D CA -1.975 51.951 54.000 -0.124 0.000 0.864 181 D CB 1.298 42.073 40.800 -0.042 0.000 1.098 181 D HN -0.072 nan 8.370 nan 0.000 0.541 182 P HA 0.059 nan 4.420 nan 0.000 0.274 182 P C 0.934 178.051 177.300 -0.304 0.000 1.352 182 P CA -0.023 62.705 63.100 -0.620 0.000 0.947 182 P CB 0.336 31.327 31.700 -1.182 0.000 1.437 183 S N 1.546 117.121 115.700 -0.208 0.000 2.407 183 S HA -0.259 4.211 4.470 -0.000 0.000 0.235 183 S C 1.742 176.289 174.600 -0.089 0.000 1.036 183 S CA 1.587 59.713 58.200 -0.123 0.000 1.013 183 S CB -1.212 61.938 63.200 -0.083 0.000 0.820 183 S HN 0.459 nan 8.310 nan 0.000 0.476 184 Q N -0.584 119.168 119.800 -0.080 0.000 2.247 184 Q HA 0.332 4.672 4.340 -0.000 0.000 0.211 184 Q C 1.173 177.181 176.000 0.013 0.000 0.861 184 Q CA -0.276 55.505 55.803 -0.037 0.000 0.949 184 Q CB 0.126 28.839 28.738 -0.043 0.000 1.115 184 Q HN 0.289 nan 8.270 nan 0.000 0.507 185 E N 1.989 122.190 120.200 0.002 0.000 2.017 185 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 185 E C 2.039 178.704 176.600 0.108 0.000 0.997 185 E CA 0.979 57.449 56.400 0.115 0.000 0.804 185 E CB -0.256 29.493 29.700 0.081 0.000 0.757 185 E HN 0.390 nan 8.360 nan 0.000 0.448 186 L N 0.779 121.989 121.223 -0.022 0.000 2.043 186 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 186 L C 2.655 179.454 176.870 -0.118 0.000 1.075 186 L CA 1.585 56.361 54.840 -0.108 0.000 0.752 186 L CB -0.442 41.517 42.059 -0.168 0.000 0.891 186 L HN 0.217 nan 8.230 nan 0.000 0.432 187 E N 0.056 120.227 120.200 -0.049 0.000 2.072 187 E HA -0.251 4.099 4.350 -0.000 0.000 0.191 187 E C 2.163 178.775 176.600 0.019 0.000 0.985 187 E CA 1.015 57.395 56.400 -0.033 0.000 0.801 187 E CB -0.110 29.587 29.700 -0.004 0.000 0.750 187 E HN 0.347 nan 8.360 nan 0.000 0.452 188 F N 1.586 121.500 119.950 -0.061 0.000 2.069 188 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 188 F C 1.905 177.686 175.800 -0.032 0.000 1.113 188 F CA 1.630 59.600 58.000 -0.050 0.000 1.214 188 F CB -0.378 38.592 39.000 -0.051 0.000 0.978 188 F HN 0.009 nan 8.300 nan 0.000 0.474 189 I N 0.521 120.987 120.570 -0.172 0.000 2.208 189 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 189 I C 2.712 178.643 176.117 -0.310 0.000 1.097 189 I CA 1.308 62.443 61.300 -0.276 0.000 1.363 189 I CB -1.044 36.909 38.000 -0.078 0.000 1.051 189 I HN 0.284 nan 8.210 nan 0.000 0.413 190 A N 0.420 123.096 122.820 -0.240 0.000 1.978 190 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 190 A C 1.930 179.444 177.584 -0.116 0.000 1.170 190 A CA 2.097 54.044 52.037 -0.150 0.000 0.636 190 A CB -0.546 18.372 19.000 -0.135 0.000 0.810 190 A HN 0.376 nan 8.150 nan 0.000 0.448 191 D N -0.023 120.279 120.400 -0.165 0.000 2.117 191 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 191 D C 1.919 178.109 176.300 -0.184 0.000 0.982 191 D CA 0.918 54.834 54.000 -0.141 0.000 0.828 191 D CB -0.234 40.493 40.800 -0.121 0.000 0.967 191 D HN 0.350 nan 8.370 nan 0.000 0.464 192 I N 0.919 121.298 120.570 -0.318 0.000 2.252 192 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 192 I C 2.416 178.439 176.117 -0.158 0.000 1.102 192 I CA 0.675 61.823 61.300 -0.253 0.000 1.385 192 I CB -0.919 36.898 38.000 -0.305 0.000 1.064 192 I HN 0.049 nan 8.210 nan 0.000 0.414 193 L N 0.543 121.646 121.223 -0.200 0.000 2.450 193 L HA -0.164 4.176 4.340 -0.000 0.000 0.224 193 L C 2.149 178.982 176.870 -0.062 0.000 1.149 193 L CA 0.646 55.382 54.840 -0.173 0.000 0.816 193 L CB -0.596 41.292 42.059 -0.286 0.000 0.932 193 L HN 0.385 nan 8.230 nan 0.000 0.449 194 N N -0.167 118.499 118.700 -0.057 0.000 2.376 194 N HA -0.107 4.633 4.740 -0.000 0.000 0.177 194 N C 1.572 177.075 175.510 -0.012 0.000 1.024 194 N CA 0.665 53.704 53.050 -0.020 0.000 0.893 194 N CB 0.355 38.831 38.487 -0.018 0.000 0.980 194 N HN 0.536 nan 8.380 nan 0.000 0.439 195 Q N -0.899 118.888 119.800 -0.023 0.000 2.376 195 Q HA 0.052 4.392 4.340 -0.000 0.000 0.206 195 Q C -0.406 175.601 176.000 0.011 0.000 0.921 195 Q CA 0.600 56.400 55.803 -0.006 0.000 0.911 195 Q CB 0.594 29.324 28.738 -0.013 0.000 1.032 195 Q HN 0.075 nan 8.270 nan 0.000 0.510 196 D N -0.368 120.039 120.400 0.012 0.000 2.351 196 D HA 0.299 4.939 4.640 -0.000 0.000 0.235 196 D C -0.295 176.040 176.300 0.057 0.000 1.331 196 D CA -0.194 53.831 54.000 0.042 0.000 0.959 196 D CB 1.024 41.855 40.800 0.051 0.000 1.432 196 D HN 0.010 nan 8.370 nan 0.000 0.544 197 A N 3.279 126.154 122.820 0.092 0.000 2.259 197 A HA -0.060 4.260 4.320 -0.000 0.000 0.212 197 A C 1.332 179.132 177.584 0.361 0.000 1.178 197 A CA 0.903 53.044 52.037 0.173 0.000 0.734 197 A CB 0.023 19.115 19.000 0.154 0.000 0.774 197 A HN 0.429 nan 8.150 nan 0.000 0.481 198 K N -0.146 120.418 120.400 0.274 0.000 2.506 198 K HA 0.084 4.404 4.320 -0.000 0.000 0.204 198 K C 0.020 176.800 176.600 0.299 0.000 1.045 198 K CA -0.395 56.086 56.287 0.324 0.000 1.074 198 K CB 0.286 32.897 32.500 0.184 0.000 0.842 198 K HN 0.304 nan 8.250 nan 0.000 0.514 199 N N 1.413 120.240 118.700 0.212 0.000 2.423 199 N HA -0.105 4.635 4.740 -0.000 0.000 0.275 199 N C 0.512 176.110 175.510 0.146 0.000 1.283 199 N CA 0.449 53.580 53.050 0.136 0.000 0.932 199 N CB 0.269 38.783 38.487 0.045 0.000 1.185 199 N HN 0.190 nan 8.380 nan 0.000 0.483 200 Y N 4.694 124.982 120.300 -0.020 0.000 2.165 200 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 200 Y C 2.103 177.825 175.900 -0.298 0.000 1.155 200 Y CA 1.770 59.800 58.100 -0.116 0.000 1.164 200 Y CB 0.021 38.332 38.460 -0.248 0.000 0.978 200 Y HN 0.711 nan 8.280 nan 0.000 0.513 201 H N -1.261 117.665 119.070 -0.240 0.000 2.352 201 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 201 H C 2.330 176.986 175.328 -1.121 0.000 1.097 201 H CA 1.257 56.848 56.048 -0.761 0.000 1.311 201 H CB -0.661 28.370 29.762 -1.219 0.000 1.377 201 H HN 0.489 nan 8.280 nan 0.000 0.504 202 A N 0.930 123.256 122.820 -0.823 0.000 1.877 202 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 202 A C 2.294 179.604 177.584 -0.456 0.000 1.186 202 A CA 1.298 52.889 52.037 -0.744 0.000 0.620 202 A CB -1.219 17.504 19.000 -0.461 0.000 0.822 202 A HN 0.440 nan 8.150 nan 0.000 0.443 203 W N -0.251 120.876 121.300 -0.287 0.000 2.363 203 W HA -0.142 4.518 4.660 -0.000 0.000 0.296 203 W C 2.645 178.982 176.519 -0.303 0.000 1.212 203 W CA 1.400 58.587 57.345 -0.264 0.000 1.260 203 W CB -0.137 29.129 29.460 -0.323 0.000 1.131 203 W HN 0.500 nan 8.180 nan 0.000 0.530 204 Q N -0.382 119.332 119.800 -0.144 0.000 2.050 204 Q HA -0.294 4.046 4.340 -0.000 0.000 0.202 204 Q C 2.105 178.113 176.000 0.013 0.000 0.980 204 Q CA 2.047 57.779 55.803 -0.119 0.000 0.840 204 Q CB -0.413 28.258 28.738 -0.111 0.000 0.898 204 Q HN 0.380 nan 8.270 nan 0.000 0.424 205 H N 0.103 119.112 119.070 -0.102 0.000 2.353 205 H HA -0.068 4.488 4.556 0.000 0.000 0.300 205 H C 2.110 177.555 175.328 0.194 0.000 1.090 205 H CA 1.995 58.107 56.048 0.108 0.000 1.327 205 H CB 0.088 29.931 29.762 0.135 0.000 1.383 205 H HN 0.105 nan 8.280 nan 0.000 0.508 206 R N 0.070 120.626 120.500 0.094 0.000 2.096 206 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 206 R C 2.229 178.524 176.300 -0.007 0.000 1.127 206 R CA 1.889 58.003 56.100 0.024 0.000 0.968 206 R CB 0.002 30.281 30.300 -0.034 0.000 0.861 206 R HN 0.547 nan 8.270 nan 0.000 0.440 207 Q N -1.097 118.673 119.800 -0.050 0.000 2.119 207 Q HA -0.215 4.125 4.340 -0.000 0.000 0.201 207 Q C 1.728 177.753 176.000 0.042 0.000 0.972 207 Q CA 1.567 57.271 55.803 -0.165 0.000 0.847 207 Q CB -0.246 28.162 28.738 -0.550 0.000 0.903 207 Q HN 0.458 nan 8.270 nan 0.000 0.433 208 W N 1.097 122.345 121.300 -0.087 0.000 2.335 208 W HA -0.226 4.434 4.660 0.000 0.000 0.311 208 W C 1.852 178.354 176.519 -0.029 0.000 1.213 208 W CA 1.465 58.785 57.345 -0.042 0.000 1.274 208 W CB -0.463 28.953 29.460 -0.073 0.000 1.148 208 W HN -0.180 nan 8.180 nan 0.000 0.498 209 V N 1.549 121.321 119.914 -0.237 0.000 2.233 209 V HA -0.358 3.762 4.120 -0.000 0.000 0.247 209 V C 2.348 178.257 176.094 -0.309 0.000 1.050 209 V CA 2.386 64.441 62.300 -0.407 0.000 1.010 209 V CB -1.095 30.610 31.823 -0.196 0.000 0.637 209 V HN 0.248 nan 8.190 nan 0.000 0.444 210 I N -0.295 120.101 120.570 -0.290 0.000 2.194 210 I HA -0.352 3.818 4.170 -0.000 0.000 0.246 210 I C 2.634 178.330 176.117 -0.702 0.000 1.093 210 I CA 2.097 63.094 61.300 -0.505 0.000 1.355 210 I CB -0.313 37.374 38.000 -0.522 0.000 1.046 210 I HN 0.399 nan 8.210 nan 0.000 0.413 211 Q N 1.026 120.578 119.800 -0.414 0.000 2.020 211 Q HA -0.249 4.091 4.340 -0.000 0.000 0.198 211 Q C 2.048 177.922 176.000 -0.211 0.000 0.974 211 Q CA 1.651 57.358 55.803 -0.159 0.000 0.829 211 Q CB -0.088 28.718 28.738 0.113 0.000 0.894 211 Q HN 0.263 nan 8.270 nan 0.000 0.433 212 E N -0.530 119.401 120.200 -0.448 0.000 2.118 212 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 212 E C 0.400 176.532 176.600 -0.781 0.000 0.992 212 E CA 1.336 57.324 56.400 -0.685 0.000 0.804 212 E CB -0.089 28.881 29.700 -1.217 0.000 0.741 212 E HN 0.478 nan 8.360 nan 0.000 0.458 213 F N -0.150 119.581 119.950 -0.365 0.000 2.668 213 F HA 0.380 4.907 4.527 -0.000 0.000 0.301 213 F C 0.326 176.014 175.800 -0.187 0.000 1.106 213 F CA -0.277 57.579 58.000 -0.240 0.000 1.289 213 F CB 0.090 38.940 39.000 -0.251 0.000 1.006 213 F HN -0.175 nan 8.300 nan 0.000 0.535 214 R N 2.084 122.533 120.500 -0.085 0.000 3.022 214 R HA -0.199 4.141 4.340 -0.000 0.000 0.248 214 R C -1.314 174.919 176.300 -0.112 0.000 0.874 214 R CA 0.265 56.352 56.100 -0.021 0.000 0.626 214 R CB -1.426 28.973 30.300 0.165 0.000 1.255 214 R HN 0.478 nan 8.270 nan 0.000 0.496 215 L N 2.358 123.339 121.223 -0.404 0.000 2.935 215 L HA 0.221 4.561 4.340 -0.000 0.000 0.243 215 L C 0.666 177.362 176.870 -0.289 0.000 1.313 215 L CA -0.604 54.087 54.840 -0.249 0.000 0.969 215 L CB 0.099 42.033 42.059 -0.209 0.000 1.320 215 L HN 0.395 nan 8.230 nan 0.000 0.511 216 W N -0.463 120.823 121.300 -0.023 0.000 2.658 216 W HA -0.014 4.646 4.660 -0.000 0.000 0.263 216 W C 1.861 178.363 176.519 -0.029 0.000 1.274 216 W CA -0.120 57.203 57.345 -0.035 0.000 1.343 216 W CB -0.111 29.300 29.460 -0.081 0.000 1.106 216 W HN 0.326 nan 8.180 nan 0.000 0.615 217 D N 0.954 121.457 120.400 0.173 0.000 2.248 217 D HA -0.255 4.385 4.640 -0.000 0.000 0.191 217 D C 0.827 177.167 176.300 0.067 0.000 1.013 217 D CA 1.813 55.869 54.000 0.093 0.000 0.883 217 D CB -0.587 40.246 40.800 0.055 0.000 0.915 217 D HN 0.336 nan 8.370 nan 0.000 0.448 218 N N -0.821 117.913 118.700 0.057 0.000 2.177 218 N HA 0.017 4.757 4.740 -0.000 0.000 0.218 218 N C 1.087 176.651 175.510 0.091 0.000 1.182 218 N CA -0.069 53.014 53.050 0.054 0.000 0.882 218 N CB 0.764 39.268 38.487 0.027 0.000 1.052 218 N HN -0.003 nan 8.380 nan 0.000 0.519 219 E N 0.806 121.075 120.200 0.116 0.000 2.072 219 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 219 E C 1.553 178.267 176.600 0.191 0.000 0.985 219 E CA 0.704 57.216 56.400 0.186 0.000 0.801 219 E CB -0.107 29.724 29.700 0.218 0.000 0.750 219 E HN 0.209 nan 8.360 nan 0.000 0.452 220 L N 0.876 122.167 121.223 0.115 0.000 2.187 220 L HA -0.155 4.185 4.340 -0.000 0.000 0.213 220 L C 2.213 179.085 176.870 0.003 0.000 1.100 220 L CA 1.844 56.703 54.840 0.032 0.000 0.765 220 L CB -0.465 41.580 42.059 -0.024 0.000 0.904 220 L HN 0.259 nan 8.230 nan 0.000 0.437 221 Q N -2.142 117.686 119.800 0.046 0.000 2.137 221 Q HA -0.237 4.103 4.340 -0.000 0.000 0.198 221 Q C 2.183 178.231 176.000 0.081 0.000 0.960 221 Q CA 1.362 57.187 55.803 0.036 0.000 0.847 221 Q CB -0.265 28.502 28.738 0.048 0.000 0.915 221 Q HN 0.616 nan 8.270 nan 0.000 0.448 222 Y N 0.602 120.906 120.300 0.007 0.000 2.181 222 Y HA -0.221 4.329 4.550 -0.000 0.000 0.288 222 Y C 1.996 177.914 175.900 0.029 0.000 1.146 222 Y CA 1.358 59.473 58.100 0.025 0.000 1.164 222 Y CB -0.432 38.058 38.460 0.050 0.000 0.982 222 Y HN -0.089 nan 8.280 nan 0.000 0.515 223 V N 0.595 120.512 119.914 0.005 0.000 2.287 223 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 223 V C 2.162 178.131 176.094 -0.208 0.000 1.053 223 V CA 2.326 64.548 62.300 -0.131 0.000 1.027 223 V CB -0.669 31.105 31.823 -0.082 0.000 0.646 223 V HN 0.392 nan 8.190 nan 0.000 0.447 224 D N -0.720 119.586 120.400 -0.157 0.000 2.182 224 D HA -0.218 4.422 4.640 -0.000 0.000 0.201 224 D C 2.186 178.423 176.300 -0.104 0.000 0.986 224 D CA 1.510 55.431 54.000 -0.131 0.000 0.847 224 D CB -0.139 40.596 40.800 -0.109 0.000 0.942 224 D HN 0.575 nan 8.370 nan 0.000 0.467 225 Q N 0.346 120.075 119.800 -0.118 0.000 2.079 225 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 225 Q C 2.388 178.297 176.000 -0.151 0.000 0.974 225 Q CA 0.685 56.424 55.803 -0.108 0.000 0.840 225 Q CB -0.049 28.638 28.738 -0.085 0.000 0.898 225 Q HN 0.297 nan 8.270 nan 0.000 0.430 226 L N 0.526 121.597 121.223 -0.253 0.000 2.156 226 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 226 L C 2.396 179.173 176.870 -0.155 0.000 1.095 226 L CA 0.473 55.183 54.840 -0.217 0.000 0.770 226 L CB -0.226 41.667 42.059 -0.276 0.000 0.914 226 L HN 0.297 nan 8.230 nan 0.000 0.439 227 L N -0.437 120.667 121.223 -0.197 0.000 2.275 227 L HA -0.167 4.173 4.340 -0.000 0.000 0.215 227 L C 2.495 179.308 176.870 -0.095 0.000 1.119 227 L CA 0.986 55.704 54.840 -0.203 0.000 0.790 227 L CB -0.277 41.578 42.059 -0.339 0.000 0.919 227 L HN 0.245 nan 8.230 nan 0.000 0.443 228 K N -0.063 120.294 120.400 -0.072 0.000 2.116 228 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 228 K C 1.809 178.395 176.600 -0.023 0.000 1.052 228 K CA 0.863 57.129 56.287 -0.034 0.000 0.952 228 K CB 0.099 32.584 32.500 -0.024 0.000 0.729 228 K HN 0.393 nan 8.250 nan 0.000 0.446 229 E N 0.591 120.771 120.200 -0.033 0.000 2.150 229 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 229 E C 0.014 176.615 176.600 0.002 0.000 0.985 229 E CA 0.778 57.169 56.400 -0.015 0.000 0.814 229 E CB 0.126 29.812 29.700 -0.023 0.000 0.752 229 E HN 0.124 nan 8.360 nan 0.000 0.466 230 D N -0.475 119.926 120.400 0.002 0.000 2.362 230 D HA -0.034 4.606 4.640 -0.000 0.000 0.228 230 D C -0.102 176.228 176.300 0.049 0.000 1.326 230 D CA -0.185 53.834 54.000 0.032 0.000 0.927 230 D CB 0.871 41.696 40.800 0.041 0.000 1.501 230 D HN -0.132 nan 8.370 nan 0.000 0.519 231 V N 4.277 124.235 119.914 0.074 0.000 3.186 231 V HA -0.016 4.104 4.120 -0.000 0.000 0.270 231 V C 1.675 177.948 176.094 0.298 0.000 1.149 231 V CA 1.509 63.906 62.300 0.161 0.000 1.160 231 V CB -0.380 31.533 31.823 0.149 0.000 0.758 231 V HN 0.453 nan 8.190 nan 0.000 0.516 232 R N 0.157 120.767 120.500 0.182 0.000 2.317 232 R HA 0.122 4.462 4.340 -0.000 0.000 0.208 232 R C 0.790 177.186 176.300 0.160 0.000 0.914 232 R CA -0.172 56.024 56.100 0.160 0.000 1.060 232 R CB -0.099 30.264 30.300 0.105 0.000 1.015 232 R HN 0.388 nan 8.270 nan 0.000 0.498 233 N N 1.827 120.622 118.700 0.159 0.000 2.406 233 N HA -0.081 4.659 4.740 -0.000 0.000 0.274 233 N C 0.472 176.071 175.510 0.148 0.000 1.249 233 N CA 0.288 53.405 53.050 0.112 0.000 0.951 233 N CB 0.525 39.051 38.487 0.064 0.000 1.241 233 N HN 0.057 nan 8.380 nan 0.000 0.485 234 N N 1.957 120.720 118.700 0.105 0.000 2.205 234 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 234 N C 1.123 176.617 175.510 -0.027 0.000 1.015 234 N CA 1.389 54.489 53.050 0.083 0.000 0.862 234 N CB 0.228 38.726 38.487 0.019 0.000 0.986 234 N HN 0.375 nan 8.380 nan 0.000 0.429 235 S N -1.013 114.584 115.700 -0.173 0.000 2.382 235 S HA -0.069 4.401 4.470 -0.000 0.000 0.228 235 S C 1.960 176.093 174.600 -0.779 0.000 1.027 235 S CA 0.995 58.866 58.200 -0.548 0.000 0.991 235 S CB -0.216 62.548 63.200 -0.726 0.000 0.823 235 S HN 0.191 nan 8.310 nan 0.000 0.469 236 V N -0.156 119.451 119.914 -0.512 0.000 2.453 236 V HA -0.125 3.995 4.120 -0.000 0.000 0.247 236 V C 1.838 177.710 176.094 -0.370 0.000 1.048 236 V CA 1.245 63.250 62.300 -0.492 0.000 1.049 236 V CB -0.779 30.854 31.823 -0.316 0.000 0.672 236 V HN 0.570 nan 8.190 nan 0.000 0.457 237 W N 0.573 121.728 121.300 -0.242 0.000 2.374 237 W HA -0.144 4.516 4.660 -0.000 0.000 0.288 237 W C 2.493 178.931 176.519 -0.135 0.000 1.218 237 W CA 1.651 58.866 57.345 -0.217 0.000 1.245 237 W CB -0.490 28.866 29.460 -0.173 0.000 1.126 237 W HN 0.310 nan 8.180 nan 0.000 0.545 238 N N 0.206 118.933 118.700 0.046 0.000 2.142 238 N HA -0.239 4.500 4.740 -0.000 0.000 0.186 238 N C 1.738 177.290 175.510 0.071 0.000 1.023 238 N CA 1.695 54.773 53.050 0.045 0.000 0.852 238 N CB -0.354 38.070 38.487 -0.105 0.000 0.998 238 N HN 0.025 nan 8.380 nan 0.000 0.424 239 Q N 0.718 120.441 119.800 -0.127 0.000 2.124 239 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 239 Q C 2.097 178.223 176.000 0.210 0.000 0.977 239 Q CA 1.374 57.193 55.803 0.027 0.000 0.850 239 Q CB -0.218 28.443 28.738 -0.129 0.000 0.901 239 Q HN 0.336 nan 8.270 nan 0.000 0.429 240 R N -0.974 119.563 120.500 0.062 0.000 2.083 240 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 240 R C 2.351 178.806 176.300 0.259 0.000 1.137 240 R CA 1.689 57.820 56.100 0.051 0.000 0.951 240 R CB -0.519 29.655 30.300 -0.209 0.000 0.851 240 R HN 0.516 nan 8.270 nan 0.000 0.434 241 H N -0.295 118.983 119.070 0.347 0.000 2.421 241 H HA -0.175 4.381 4.556 -0.000 0.000 0.298 241 H C 1.801 177.370 175.328 0.402 0.000 1.087 241 H CA 1.775 58.138 56.048 0.525 0.000 1.330 241 H CB -0.203 29.873 29.762 0.522 0.000 1.388 241 H HN 0.260 nan 8.280 nan 0.000 0.526 242 F N 1.097 121.229 119.950 0.302 0.000 2.102 242 F HA -0.179 4.348 4.527 0.000 0.000 0.298 242 F C 2.339 178.275 175.800 0.228 0.000 1.105 242 F CA 1.466 59.624 58.000 0.263 0.000 1.239 242 F CB -0.832 38.319 39.000 0.252 0.000 0.991 242 F HN -0.048 nan 8.300 nan 0.000 0.474 243 V N 1.209 121.207 119.914 0.140 0.000 2.237 243 V HA -0.328 3.792 4.120 -0.000 0.000 0.245 243 V C 2.532 178.509 176.094 -0.196 0.000 1.046 243 V CA 2.340 64.660 62.300 0.034 0.000 1.007 243 V CB -0.704 31.224 31.823 0.175 0.000 0.638 243 V HN 0.397 nan 8.190 nan 0.000 0.445 244 I N 1.112 121.585 120.570 -0.162 0.000 2.127 244 I HA -0.252 3.917 4.170 -0.000 0.000 0.241 244 I C 2.629 178.472 176.117 -0.458 0.000 1.075 244 I CA 2.069 63.159 61.300 -0.349 0.000 1.334 244 I CB -0.593 37.144 38.000 -0.438 0.000 1.040 244 I HN 0.505 nan 8.210 nan 0.000 0.405 245 S N 0.254 115.741 115.700 -0.356 0.000 2.507 245 S HA -0.083 4.387 4.470 -0.000 0.000 0.235 245 S C 1.458 175.871 174.600 -0.311 0.000 0.988 245 S CA 0.858 58.902 58.200 -0.259 0.000 0.944 245 S CB -0.378 62.730 63.200 -0.153 0.000 0.762 245 S HN 0.437 nan 8.310 nan 0.000 0.526 246 N N 0.998 119.399 118.700 -0.499 0.000 2.236 246 N HA 0.124 4.864 4.740 -0.000 0.000 0.196 246 N C 1.086 176.037 175.510 -0.931 0.000 1.114 246 N CA 1.059 53.661 53.050 -0.747 0.000 0.859 246 N CB 0.911 38.703 38.487 -1.160 0.000 0.982 246 N HN 0.815 nan 8.380 nan 0.000 0.493 247 T N -2.932 111.212 114.554 -0.683 0.000 2.995 247 T HA -0.005 4.345 4.350 -0.000 0.000 0.170 247 T C 1.939 176.416 174.700 -0.373 0.000 0.844 247 T CA 0.892 62.651 62.100 -0.569 0.000 1.137 247 T CB -0.667 67.918 68.868 -0.472 0.000 2.193 247 T HN -0.002 nan 8.240 nan 0.000 0.384 248 T N -0.251 114.110 114.554 -0.322 0.000 2.821 248 T HA 0.400 4.750 4.350 -0.000 0.000 0.267 248 T C 1.520 176.065 174.700 -0.259 0.000 1.046 248 T CA 1.132 63.077 62.100 -0.258 0.000 1.139 248 T CB -1.384 67.339 68.868 -0.241 0.000 0.871 248 T HN 1.805 nan 8.240 nan 0.000 0.454 249 G N 0.155 108.750 108.800 -0.342 0.000 2.710 249 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.668 249 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.668 249 G C -0.273 174.418 174.900 -0.348 0.000 1.320 249 G CA -0.189 44.751 45.100 -0.268 0.000 0.860 249 G HN 0.360 nan 8.290 nan 0.000 0.538 250 Y N 0.472 120.724 120.300 -0.080 0.000 2.481 250 Y HA 0.280 4.830 4.550 -0.000 0.000 0.247 250 Y C 2.673 178.557 175.900 -0.027 0.000 1.151 250 Y CA 0.892 58.960 58.100 -0.053 0.000 1.238 250 Y CB 0.716 39.147 38.460 -0.049 0.000 1.179 250 Y HN 0.716 nan 8.280 nan 0.000 0.524 251 S N -1.429 114.319 115.700 0.079 0.000 2.481 251 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 251 S C 0.646 175.266 174.600 0.033 0.000 0.996 251 S CA 0.380 58.615 58.200 0.058 0.000 0.942 251 S CB -0.160 63.058 63.200 0.031 0.000 0.768 251 S HN 0.297 nan 8.310 nan 0.000 0.520 252 D N 2.039 122.441 120.400 0.003 0.000 2.359 252 D HA 0.172 4.812 4.640 -0.000 0.000 0.250 252 D C 1.076 177.385 176.300 0.016 0.000 1.264 252 D CA -0.260 53.736 54.000 -0.007 0.000 0.911 252 D CB 0.437 41.211 40.800 -0.042 0.000 1.056 252 D HN 0.160 nan 8.370 nan 0.000 0.499 253 R N 2.887 123.406 120.500 0.033 0.000 2.204 253 R HA -0.229 4.111 4.340 -0.000 0.000 0.253 253 R C 1.735 178.056 176.300 0.035 0.000 1.172 253 R CA 1.541 57.671 56.100 0.050 0.000 0.994 253 R CB -0.182 30.150 30.300 0.054 0.000 0.874 253 R HN 0.496 nan 8.270 nan 0.000 0.462 254 A N 0.491 123.319 122.820 0.015 0.000 1.897 254 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 254 A C 2.366 179.950 177.584 0.001 0.000 1.181 254 A CA 1.092 53.133 52.037 0.006 0.000 0.620 254 A CB -0.253 18.743 19.000 -0.007 0.000 0.821 254 A HN 0.104 nan 8.150 nan 0.000 0.443 255 V N -0.193 119.712 119.914 -0.016 0.000 2.307 255 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 255 V C 2.461 178.570 176.094 0.025 0.000 1.045 255 V CA 1.797 64.075 62.300 -0.037 0.000 1.024 255 V CB -0.871 30.882 31.823 -0.116 0.000 0.651 255 V HN 0.561 nan 8.190 nan 0.000 0.449 256 L N 0.570 121.833 121.223 0.067 0.000 2.013 256 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 256 L C 2.483 179.393 176.870 0.067 0.000 1.073 256 L CA 2.470 57.381 54.840 0.119 0.000 0.753 256 L CB -0.772 41.343 42.059 0.094 0.000 0.890 256 L HN 0.499 nan 8.230 nan 0.000 0.432 257 E N -0.704 119.522 120.200 0.043 0.000 2.077 257 E HA -0.290 4.060 4.350 -0.000 0.000 0.193 257 E C 2.436 179.066 176.600 0.050 0.000 0.989 257 E CA 1.094 57.513 56.400 0.032 0.000 0.800 257 E CB -0.201 29.517 29.700 0.030 0.000 0.746 257 E HN 0.502 nan 8.360 nan 0.000 0.452 258 R N 0.285 120.816 120.500 0.052 0.000 2.083 258 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 258 R C 2.081 178.457 176.300 0.127 0.000 1.137 258 R CA 1.648 57.785 56.100 0.062 0.000 0.951 258 R CB -0.016 30.295 30.300 0.019 0.000 0.851 258 R HN 0.148 nan 8.270 nan 0.000 0.434 259 E N 0.125 120.420 120.200 0.158 0.000 2.047 259 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 259 E C 2.124 178.904 176.600 0.300 0.000 0.987 259 E CA 1.105 57.685 56.400 0.299 0.000 0.799 259 E CB -0.304 29.632 29.700 0.393 0.000 0.752 259 E HN 0.189 nan 8.360 nan 0.000 0.449 260 V N 1.512 121.513 119.914 0.144 0.000 2.407 260 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 260 V C 2.547 178.673 176.094 0.053 0.000 1.055 260 V CA 1.888 64.219 62.300 0.052 0.000 1.049 260 V CB -0.459 31.331 31.823 -0.055 0.000 0.662 260 V HN 0.196 nan 8.190 nan 0.000 0.455 261 Q N -0.527 119.319 119.800 0.077 0.000 2.079 261 Q HA -0.226 4.114 4.340 -0.000 0.000 0.200 261 Q C 2.062 178.124 176.000 0.103 0.000 0.974 261 Q CA 2.050 57.889 55.803 0.061 0.000 0.840 261 Q CB -0.657 28.119 28.738 0.064 0.000 0.898 261 Q HN 0.722 nan 8.270 nan 0.000 0.430 262 Y N 0.281 120.613 120.300 0.053 0.000 2.165 262 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 262 Y C 2.021 177.985 175.900 0.106 0.000 1.155 262 Y CA 2.269 60.410 58.100 0.069 0.000 1.164 262 Y CB -0.523 37.986 38.460 0.083 0.000 0.978 262 Y HN 0.151 nan 8.280 nan 0.000 0.513 263 T N 1.200 115.851 114.554 0.162 0.000 2.737 263 T HA -0.166 4.184 4.350 -0.000 0.000 0.265 263 T C 2.051 176.656 174.700 -0.157 0.000 1.038 263 T CA 1.697 63.843 62.100 0.078 0.000 1.144 263 T CB -0.590 68.407 68.868 0.216 0.000 0.866 263 T HN 0.314 nan 8.240 nan 0.000 0.434 264 L N 0.833 121.961 121.223 -0.159 0.000 2.127 264 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 264 L C 2.935 179.702 176.870 -0.171 0.000 1.089 264 L CA 1.094 55.800 54.840 -0.223 0.000 0.757 264 L CB -0.469 41.487 42.059 -0.171 0.000 0.899 264 L HN 0.175 nan 8.230 nan 0.000 0.434 265 E N -0.240 119.876 120.200 -0.140 0.000 2.077 265 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 265 E C 2.260 178.777 176.600 -0.138 0.000 0.989 265 E CA 1.210 57.536 56.400 -0.122 0.000 0.800 265 E CB -0.078 29.551 29.700 -0.118 0.000 0.746 265 E HN 0.374 nan 8.360 nan 0.000 0.452 266 M N 0.039 119.515 119.600 -0.207 0.000 2.175 266 M HA -0.064 4.416 4.480 -0.000 0.000 0.264 266 M C 2.444 178.688 176.300 -0.093 0.000 1.063 266 M CA 0.944 56.162 55.300 -0.137 0.000 1.119 266 M CB -0.873 31.688 32.600 -0.065 0.000 1.377 266 M HN 0.083 nan 8.290 nan 0.000 0.415 267 I N -0.228 120.231 120.570 -0.184 0.000 2.286 267 I HA -0.312 3.858 4.170 -0.000 0.000 0.248 267 I C 2.715 178.839 176.117 0.011 0.000 1.115 267 I CA 1.372 62.552 61.300 -0.201 0.000 1.392 267 I CB -0.525 37.163 38.000 -0.521 0.000 1.065 267 I HN 0.277 nan 8.210 nan 0.000 0.418 268 K N 1.052 121.468 120.400 0.027 0.000 2.147 268 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 268 K C 1.913 178.600 176.600 0.145 0.000 1.049 268 K CA 1.049 57.449 56.287 0.188 0.000 0.936 268 K CB -0.563 31.986 32.500 0.082 0.000 0.722 268 K HN 0.242 nan 8.250 nan 0.000 0.446 269 L N 0.046 121.302 121.223 0.055 0.000 2.072 269 L HA 0.174 4.514 4.340 -0.000 0.000 0.205 269 L C 0.827 177.721 176.870 0.039 0.000 1.079 269 L CA 1.211 56.074 54.840 0.037 0.000 0.752 269 L CB 0.144 42.211 42.059 0.013 0.000 0.906 269 L HN 0.091 nan 8.230 nan 0.000 0.436 270 V N 0.703 120.651 119.914 0.056 0.000 2.558 270 V HA 0.210 4.330 4.120 -0.000 0.000 0.261 270 V C -1.611 174.567 176.094 0.139 0.000 0.958 270 V CA -0.795 61.557 62.300 0.086 0.000 0.852 270 V CB 1.312 33.188 31.823 0.089 0.000 1.067 270 V HN 0.040 nan 8.190 nan 0.000 0.468 271 P HA -0.167 nan 4.420 nan 0.000 0.219 271 P C 0.528 178.115 177.300 0.477 0.000 1.146 271 P CA 1.199 64.491 63.100 0.321 0.000 0.808 271 P CB 0.278 32.124 31.700 0.245 0.000 0.779 272 H N 0.268 119.511 119.070 0.288 0.000 2.726 272 H HA 0.391 4.947 4.556 -0.000 0.000 0.244 272 H C -0.598 174.940 175.328 0.349 0.000 1.669 272 H CA -0.480 55.797 56.048 0.382 0.000 1.293 272 H CB -1.006 28.885 29.762 0.216 0.000 1.640 272 H HN -0.134 nan 8.280 nan 0.000 0.553 273 N N 2.471 121.280 118.700 0.182 0.000 2.621 273 N HA 0.014 4.753 4.740 -0.000 0.000 0.271 273 N C 0.582 175.869 175.510 -0.370 0.000 1.181 273 N CA -0.380 52.634 53.050 -0.060 0.000 0.805 273 N CB 0.916 39.392 38.487 -0.020 0.000 1.351 273 N HN 0.645 nan 8.380 nan 0.000 0.539 274 E N 1.292 121.036 120.200 -0.761 0.000 2.097 274 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 274 E C 0.740 177.062 176.600 -0.464 0.000 1.000 274 E CA 1.410 57.248 56.400 -0.936 0.000 0.804 274 E CB 0.324 29.626 29.700 -0.663 0.000 0.740 274 E HN 0.603 nan 8.360 nan 0.000 0.454 275 S N 0.348 115.804 115.700 -0.407 0.000 2.359 275 S HA -0.223 4.247 4.470 -0.000 0.000 0.224 275 S C 2.039 176.110 174.600 -0.881 0.000 1.035 275 S CA 1.179 59.078 58.200 -0.501 0.000 1.018 275 S CB -0.325 62.617 63.200 -0.431 0.000 0.876 275 S HN 0.485 nan 8.310 nan 0.000 0.448 276 A N 0.521 122.703 122.820 -1.064 0.000 1.877 276 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 276 A C 1.873 179.051 177.584 -0.676 0.000 1.186 276 A CA 1.403 52.661 52.037 -1.298 0.000 0.620 276 A CB -1.097 17.373 19.000 -0.882 0.000 0.822 276 A HN 0.673 nan 8.150 nan 0.000 0.443 277 W N 0.430 121.486 121.300 -0.406 0.000 2.363 277 W HA -0.108 4.552 4.660 -0.000 0.000 0.296 277 W C 2.088 178.538 176.519 -0.114 0.000 1.212 277 W CA 1.053 58.297 57.345 -0.167 0.000 1.260 277 W CB -0.256 29.126 29.460 -0.129 0.000 1.131 277 W HN 0.324 nan 8.180 nan 0.000 0.530 278 N N -0.821 117.876 118.700 -0.005 0.000 2.244 278 N HA -0.217 4.523 4.740 -0.000 0.000 0.183 278 N C 1.365 176.868 175.510 -0.012 0.000 1.016 278 N CA 1.325 54.361 53.050 -0.024 0.000 0.866 278 N CB -1.015 37.424 38.487 -0.080 0.000 0.980 278 N HN 0.229 nan 8.380 nan 0.000 0.430 279 Y N 1.421 121.612 120.300 -0.180 0.000 2.133 279 Y HA -0.096 4.454 4.550 -0.000 0.000 0.287 279 Y C 2.244 178.129 175.900 -0.024 0.000 1.134 279 Y CA 0.902 58.958 58.100 -0.074 0.000 1.133 279 Y CB -0.636 37.803 38.460 -0.035 0.000 0.987 279 Y HN -0.037 nan 8.280 nan 0.000 0.502 280 L N 1.299 122.514 121.223 -0.012 0.000 1.990 280 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 280 L C 2.431 179.340 176.870 0.066 0.000 1.072 280 L CA 2.437 57.276 54.840 -0.003 0.000 0.755 280 L CB -1.017 41.060 42.059 0.031 0.000 0.889 280 L HN 0.292 nan 8.230 nan 0.000 0.432 281 K N -1.115 119.371 120.400 0.143 0.000 2.097 281 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 281 K C 1.986 178.503 176.600 -0.139 0.000 1.050 281 K CA 1.126 57.373 56.287 -0.067 0.000 0.938 281 K CB -0.526 31.830 32.500 -0.240 0.000 0.718 281 K HN 0.517 nan 8.250 nan 0.000 0.442 282 G N 2.188 110.893 108.800 -0.159 0.000 2.446 282 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 282 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 282 G C 1.460 176.200 174.900 -0.267 0.000 1.168 282 G CA 1.152 46.127 45.100 -0.208 0.000 0.771 282 G HN 0.529 nan 8.290 nan 0.000 0.551 283 I N -2.195 118.135 120.570 -0.400 0.000 3.291 283 I HA 0.277 4.447 4.170 -0.000 0.000 0.279 283 I C 1.832 177.782 176.117 -0.279 0.000 1.294 283 I CA 0.703 61.705 61.300 -0.498 0.000 1.428 283 I CB -0.030 37.491 38.000 -0.798 0.000 1.070 283 I HN 0.112 nan 8.210 nan 0.000 0.478 284 L N 0.554 121.674 121.223 -0.172 0.000 2.685 284 L HA 0.083 4.423 4.340 -0.000 0.000 0.235 284 L C 2.646 179.525 176.870 0.014 0.000 1.070 284 L CA 0.324 55.124 54.840 -0.067 0.000 0.888 284 L CB -0.249 41.769 42.059 -0.068 0.000 1.203 284 L HN 0.246 nan 8.230 nan 0.000 0.499 285 Q N 0.251 120.022 119.800 -0.049 0.000 2.152 285 Q HA -0.258 4.082 4.340 -0.000 0.000 0.206 285 Q C 0.864 176.861 176.000 -0.004 0.000 0.985 285 Q CA 2.137 57.915 55.803 -0.041 0.000 0.863 285 Q CB -0.315 28.371 28.738 -0.086 0.000 0.904 285 Q HN 0.345 nan 8.270 nan 0.000 0.422 286 D N 0.311 120.708 120.400 -0.005 0.000 2.289 286 D HA -0.032 4.608 4.640 -0.000 0.000 0.207 286 D C 1.867 178.190 176.300 0.038 0.000 0.966 286 D CA 0.566 54.572 54.000 0.011 0.000 0.868 286 D CB 0.061 40.863 40.800 0.004 0.000 0.943 286 D HN 0.362 nan 8.370 nan 0.000 0.514 287 R N 0.233 120.778 120.500 0.075 0.000 2.153 287 R HA 0.210 4.550 4.340 -0.000 0.000 0.218 287 R C 0.910 177.265 176.300 0.092 0.000 1.072 287 R CA 0.789 56.957 56.100 0.114 0.000 0.990 287 R CB 0.071 30.511 30.300 0.234 0.000 0.889 287 R HN 0.067 nan 8.270 nan 0.000 0.452 288 G N 1.403 110.270 108.800 0.112 0.000 2.992 288 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.677 288 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.677 288 G C 0.291 175.272 174.900 0.134 0.000 1.191 288 G CA -0.676 44.464 45.100 0.066 0.000 1.178 288 G HN 0.091 nan 8.290 nan 0.000 0.506 289 L N 1.393 122.706 121.223 0.149 0.000 2.129 289 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 289 L C 3.066 180.055 176.870 0.199 0.000 1.087 289 L CA 2.237 57.218 54.840 0.234 0.000 0.757 289 L CB -0.432 41.703 42.059 0.127 0.000 0.896 289 L HN 0.842 nan 8.230 nan 0.000 0.434 290 S N -0.479 115.269 115.700 0.079 0.000 2.515 290 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 290 S C 1.830 176.406 174.600 -0.041 0.000 0.987 290 S CA 0.396 58.618 58.200 0.037 0.000 0.936 290 S CB -0.295 62.916 63.200 0.018 0.000 0.766 290 S HN 0.410 nan 8.310 nan 0.000 0.528 291 R N -0.126 120.270 120.500 -0.173 0.000 2.313 291 R HA 0.153 4.493 4.340 -0.000 0.000 0.199 291 R C -0.602 175.331 176.300 -0.612 0.000 0.958 291 R CA 0.328 56.185 56.100 -0.405 0.000 1.047 291 R CB -0.077 29.903 30.300 -0.534 0.000 0.955 291 R HN 0.506 nan 8.270 nan 0.000 0.481 292 Y N 0.415 120.735 120.300 0.033 0.000 2.836 292 Y HA 0.226 4.776 4.550 -0.000 0.000 0.359 292 Y C -1.510 174.404 175.900 0.024 0.000 1.060 292 Y CA -2.920 55.198 58.100 0.030 0.000 1.161 292 Y CB 0.739 39.223 38.460 0.040 0.000 1.225 292 Y HN -0.031 nan 8.280 nan 0.000 0.621 293 P HA -0.247 nan 4.420 nan 0.000 0.216 293 P C 0.744 178.086 177.300 0.069 0.000 1.154 293 P CA 1.716 64.855 63.100 0.065 0.000 0.865 293 P CB 0.610 32.331 31.700 0.035 0.000 0.789 294 N N -0.310 118.436 118.700 0.077 0.000 2.244 294 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 294 N C 1.879 177.410 175.510 0.035 0.000 1.016 294 N CA 0.560 53.640 53.050 0.050 0.000 0.866 294 N CB -1.093 37.422 38.487 0.047 0.000 0.980 294 N HN 0.125 nan 8.380 nan 0.000 0.430 295 L N 0.982 122.240 121.223 0.059 0.000 2.017 295 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 295 L C 2.049 178.908 176.870 -0.019 0.000 1.073 295 L CA 1.175 56.018 54.840 0.004 0.000 0.745 295 L CB -0.913 41.163 42.059 0.029 0.000 0.894 295 L HN 0.083 nan 8.230 nan 0.000 0.432 296 L N -0.036 121.201 121.223 0.023 0.000 2.012 296 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 296 L C 2.089 178.954 176.870 -0.009 0.000 1.073 296 L CA 2.126 56.965 54.840 -0.002 0.000 0.748 296 L CB -1.184 40.888 42.059 0.022 0.000 0.891 296 L HN 0.396 nan 8.230 nan 0.000 0.431 297 N N -0.754 117.951 118.700 0.008 0.000 2.142 297 N HA -0.210 4.530 4.740 -0.000 0.000 0.186 297 N C 1.812 177.314 175.510 -0.012 0.000 1.023 297 N CA 1.382 54.436 53.050 0.006 0.000 0.852 297 N CB -0.303 38.191 38.487 0.013 0.000 0.998 297 N HN 0.536 nan 8.380 nan 0.000 0.424 298 Q N 0.237 120.022 119.800 -0.026 0.000 2.170 298 Q HA -0.048 4.292 4.340 -0.000 0.000 0.203 298 Q C 1.657 177.624 176.000 -0.054 0.000 0.976 298 Q CA 0.991 56.767 55.803 -0.045 0.000 0.858 298 Q CB 0.033 28.737 28.738 -0.058 0.000 0.907 298 Q HN 0.399 nan 8.270 nan 0.000 0.433 299 L N -0.271 120.918 121.223 -0.058 0.000 2.068 299 L HA -0.130 4.210 4.340 -0.000 0.000 0.204 299 L C 2.250 179.111 176.870 -0.014 0.000 1.076 299 L CA 0.588 55.404 54.840 -0.040 0.000 0.753 299 L CB -0.330 41.680 42.059 -0.082 0.000 0.910 299 L HN 0.284 nan 8.230 nan 0.000 0.439 300 L N -0.108 121.107 121.223 -0.014 0.000 2.189 300 L HA -0.257 4.083 4.340 -0.000 0.000 0.214 300 L C 1.670 178.543 176.870 0.005 0.000 1.097 300 L CA 1.145 55.989 54.840 0.006 0.000 0.764 300 L CB -0.523 41.549 42.059 0.022 0.000 0.900 300 L HN 0.299 nan 8.230 nan 0.000 0.436 301 D N -0.681 119.714 120.400 -0.009 0.000 2.289 301 D HA -0.039 4.601 4.640 -0.000 0.000 0.207 301 D C 2.244 178.529 176.300 -0.026 0.000 0.966 301 D CA 0.597 54.588 54.000 -0.016 0.000 0.868 301 D CB 0.163 40.946 40.800 -0.028 0.000 0.943 301 D HN 0.228 nan 8.370 nan 0.000 0.514 302 L N 0.093 121.301 121.223 -0.025 0.000 2.209 302 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 302 L C 2.337 179.241 176.870 0.058 0.000 1.094 302 L CA 0.532 55.358 54.840 -0.024 0.000 0.790 302 L CB -0.203 41.860 42.059 0.005 0.000 0.932 302 L HN 0.016 nan 8.230 nan 0.000 0.447 303 Q N 0.325 120.151 119.800 0.044 0.000 2.118 303 Q HA -0.262 4.078 4.340 -0.000 0.000 0.211 303 Q C -0.393 175.636 176.000 0.048 0.000 0.998 303 Q CA 2.459 58.286 55.803 0.040 0.000 0.872 303 Q CB -0.858 27.891 28.738 0.018 0.000 0.925 303 Q HN 0.339 nan 8.270 nan 0.000 0.414 304 P HA -0.216 nan 4.420 nan 0.000 0.214 304 P C 1.311 178.652 177.300 0.070 0.000 1.169 304 P CA 2.495 65.622 63.100 0.045 0.000 0.908 304 P CB -0.063 31.659 31.700 0.037 0.000 0.791 305 S N -2.992 112.784 115.700 0.127 0.000 2.527 305 S HA -0.008 4.462 4.470 -0.000 0.000 0.225 305 S C 1.435 176.150 174.600 0.192 0.000 1.046 305 S CA 0.101 58.401 58.200 0.166 0.000 0.929 305 S CB -1.415 61.930 63.200 0.242 0.000 0.851 305 S HN 0.101 nan 8.310 nan 0.000 0.565 306 H N 2.396 121.496 119.070 0.050 0.000 2.832 306 H HA 0.508 5.064 4.556 0.000 0.000 0.297 306 H C 0.498 175.885 175.328 0.099 0.000 1.103 306 H CA -0.147 55.952 56.048 0.083 0.000 1.201 306 H CB -0.926 28.895 29.762 0.099 0.000 1.291 306 H HN 0.346 nan 8.280 nan 0.000 0.614 307 S N 0.986 116.772 115.700 0.144 0.000 2.579 307 S HA 0.403 4.873 4.470 -0.000 0.000 0.275 307 S C 0.288 174.915 174.600 0.046 0.000 1.345 307 S CA 0.021 58.261 58.200 0.067 0.000 1.031 307 S CB 0.284 63.495 63.200 0.017 0.000 0.892 307 S HN 0.594 nan 8.310 nan 0.000 0.529 308 S N 3.000 118.678 115.700 -0.036 0.000 2.578 308 S HA 0.477 4.947 4.470 -0.000 0.000 0.272 308 S C -2.616 171.813 174.600 -0.284 0.000 1.145 308 S CA -0.954 57.194 58.200 -0.087 0.000 0.835 308 S CB 1.400 64.614 63.200 0.023 0.000 1.104 308 S HN 0.459 nan 8.310 nan 0.000 0.458 309 P HA -0.126 nan 4.420 nan 0.000 0.218 309 P C 1.046 178.045 177.300 -0.502 0.000 1.148 309 P CA 1.330 64.162 63.100 -0.446 0.000 0.822 309 P CB -0.296 31.145 31.700 -0.431 0.000 0.784 310 Y N -0.131 119.902 120.300 -0.445 0.000 2.181 310 Y HA -0.146 4.404 4.550 -0.000 0.000 0.288 310 Y C 2.873 178.141 175.900 -1.052 0.000 1.146 310 Y CA 0.323 57.978 58.100 -0.742 0.000 1.164 310 Y CB -1.066 36.726 38.460 -1.113 0.000 0.982 310 Y HN -0.135 nan 8.280 nan 0.000 0.515 311 L N -0.096 120.501 121.223 -1.044 0.000 2.017 311 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 311 L C 2.141 178.794 176.870 -0.363 0.000 1.073 311 L CA 1.187 55.496 54.840 -0.886 0.000 0.745 311 L CB -0.372 41.445 42.059 -0.403 0.000 0.894 311 L HN 0.207 nan 8.230 nan 0.000 0.432 312 I N 0.621 121.010 120.570 -0.303 0.000 2.208 312 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 312 I C 2.882 178.866 176.117 -0.221 0.000 1.097 312 I CA 1.631 62.791 61.300 -0.232 0.000 1.363 312 I CB -1.929 35.899 38.000 -0.286 0.000 1.051 312 I HN 0.350 nan 8.210 nan 0.000 0.413 313 A N 0.422 123.089 122.820 -0.254 0.000 1.933 313 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 313 A C 2.369 179.950 177.584 -0.006 0.000 1.175 313 A CA 1.276 53.225 52.037 -0.146 0.000 0.628 313 A CB -1.086 17.923 19.000 0.015 0.000 0.814 313 A HN 0.383 nan 8.150 nan 0.000 0.444 314 F N 0.403 120.263 119.950 -0.151 0.000 2.102 314 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 314 F C 2.049 177.790 175.800 -0.098 0.000 1.105 314 F CA 1.622 59.585 58.000 -0.062 0.000 1.239 314 F CB -0.113 38.884 39.000 -0.006 0.000 0.991 314 F HN 0.148 nan 8.300 nan 0.000 0.474 315 L N -0.588 120.720 121.223 0.141 0.000 1.989 315 L HA -0.285 4.055 4.340 -0.000 0.000 0.211 315 L C 2.351 179.101 176.870 -0.201 0.000 1.071 315 L CA 1.264 56.036 54.840 -0.114 0.000 0.749 315 L CB -1.015 40.958 42.059 -0.143 0.000 0.890 315 L HN 0.017 nan 8.230 nan 0.000 0.431 316 V N -0.059 119.838 119.914 -0.028 0.000 2.282 316 V HA -0.348 3.771 4.120 -0.000 0.000 0.249 316 V C 2.170 178.309 176.094 0.076 0.000 1.057 316 V CA 2.123 64.474 62.300 0.086 0.000 1.032 316 V CB -0.614 31.239 31.823 0.050 0.000 0.645 316 V HN 0.489 nan 8.190 nan 0.000 0.447 317 D N -0.248 120.162 120.400 0.017 0.000 2.144 317 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 317 D C 2.097 178.388 176.300 -0.015 0.000 0.984 317 D CA 1.363 55.353 54.000 -0.016 0.000 0.834 317 D CB -0.098 40.620 40.800 -0.137 0.000 0.955 317 D HN 0.430 nan 8.370 nan 0.000 0.465 318 I N 0.168 120.716 120.570 -0.036 0.000 2.142 318 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 318 I C 2.330 178.459 176.117 0.019 0.000 1.078 318 I CA 1.090 62.378 61.300 -0.020 0.000 1.343 318 I CB -0.466 37.493 38.000 -0.068 0.000 1.046 318 I HN 0.029 nan 8.210 nan 0.000 0.405 319 Y N 0.745 121.082 120.300 0.063 0.000 2.193 319 Y HA -0.326 4.224 4.550 -0.000 0.000 0.285 319 Y C 2.729 178.643 175.900 0.023 0.000 1.166 319 Y CA 1.378 59.500 58.100 0.036 0.000 1.181 319 Y CB -0.243 38.237 38.460 0.033 0.000 0.976 319 Y HN 0.268 nan 8.280 nan 0.000 0.520 320 E N 0.520 120.835 120.200 0.192 0.000 2.106 320 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 320 E C 1.584 178.225 176.600 0.069 0.000 0.984 320 E CA 1.376 57.857 56.400 0.135 0.000 0.806 320 E CB -0.102 29.674 29.700 0.128 0.000 0.750 320 E HN 0.379 nan 8.360 nan 0.000 0.458 321 D N -0.312 120.121 120.400 0.056 0.000 2.178 321 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 321 D C 1.973 178.281 176.300 0.012 0.000 0.980 321 D CA 1.124 55.141 54.000 0.028 0.000 0.842 321 D CB 0.075 40.893 40.800 0.029 0.000 0.948 321 D HN 0.218 nan 8.370 nan 0.000 0.472 322 M N -0.491 119.131 119.600 0.037 0.000 2.059 322 M HA -0.124 4.356 4.480 -0.000 0.000 0.259 322 M C 2.295 178.566 176.300 -0.049 0.000 1.072 322 M CA 1.113 56.426 55.300 0.021 0.000 1.117 322 M CB -0.364 32.287 32.600 0.086 0.000 1.320 322 M HN 0.089 nan 8.290 nan 0.000 0.408 323 L N -0.341 120.825 121.223 -0.096 0.000 2.129 323 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 323 L C 2.191 178.851 176.870 -0.350 0.000 1.087 323 L CA 1.257 55.913 54.840 -0.306 0.000 0.757 323 L CB -0.678 41.072 42.059 -0.514 0.000 0.896 323 L HN 0.339 nan 8.230 nan 0.000 0.434 324 E N -0.029 120.057 120.200 -0.190 0.000 2.274 324 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 324 E C 0.551 177.111 176.600 -0.067 0.000 0.996 324 E CA 0.487 56.827 56.400 -0.100 0.000 0.840 324 E CB 0.265 29.953 29.700 -0.021 0.000 0.772 324 E HN 0.367 nan 8.360 nan 0.000 0.491 325 N N 0.817 119.479 118.700 -0.064 0.000 2.699 325 N HA 0.035 4.775 4.740 -0.000 0.000 0.317 325 N C -0.849 174.632 175.510 -0.047 0.000 1.661 325 N CA 0.572 53.595 53.050 -0.044 0.000 0.979 325 N CB 0.906 39.374 38.487 -0.031 0.000 1.329 325 N HN 0.140 nan 8.380 nan 0.000 0.497 326 Q N -0.375 119.389 119.800 -0.060 0.000 2.402 326 Q HA -0.207 4.133 4.340 -0.000 0.000 0.370 326 Q C 0.829 176.804 176.000 -0.043 0.000 1.334 326 Q CA 1.086 56.857 55.803 -0.053 0.000 1.151 326 Q CB -2.888 25.829 28.738 -0.035 0.000 1.324 326 Q HN 0.721 nan 8.270 nan 0.000 0.332 327 C N -1.378 117.893 119.300 -0.048 0.000 2.553 327 C HA 0.852 5.312 4.460 -0.000 0.000 0.345 327 C C 0.805 175.779 174.990 -0.027 0.000 1.369 327 C CA -0.234 58.766 59.018 -0.030 0.000 2.447 327 C CB 0.693 28.422 27.740 -0.020 0.000 2.358 327 C HN 1.325 nan 8.230 nan 0.000 0.676 328 D N 0.765 121.155 120.400 -0.017 0.000 2.255 328 D HA 0.387 5.027 4.640 -0.000 0.000 0.249 328 D C 0.418 176.707 176.300 -0.018 0.000 1.078 328 D CA -0.258 53.733 54.000 -0.016 0.000 0.896 328 D CB 0.075 40.868 40.800 -0.011 0.000 1.194 328 D HN 0.863 nan 8.370 nan 0.000 0.429 329 N N 0.209 118.896 118.700 -0.021 0.000 2.815 329 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 329 N C 1.258 176.747 175.510 -0.035 0.000 1.110 329 N CA 0.895 53.929 53.050 -0.026 0.000 0.699 329 N CB -0.778 37.694 38.487 -0.026 0.000 1.040 329 N HN 0.798 nan 8.380 nan 0.000 0.555 330 K N 1.281 121.660 120.400 -0.035 0.000 2.032 330 K HA -0.266 4.054 4.320 -0.000 0.000 0.218 330 K C 1.692 178.270 176.600 -0.038 0.000 1.054 330 K CA 2.311 58.572 56.287 -0.043 0.000 0.941 330 K CB -0.105 32.371 32.500 -0.040 0.000 0.720 330 K HN 0.248 nan 8.250 nan 0.000 0.449 331 E N 0.707 120.891 120.200 -0.027 0.000 2.160 331 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 331 E C 1.472 178.045 176.600 -0.045 0.000 0.991 331 E CA 1.969 58.355 56.400 -0.024 0.000 0.810 331 E CB -0.282 29.407 29.700 -0.019 0.000 0.742 331 E HN 0.424 nan 8.360 nan 0.000 0.466 332 D N -0.985 119.382 120.400 -0.055 0.000 2.149 332 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 332 D C 1.696 177.918 176.300 -0.131 0.000 0.972 332 D CA 0.968 54.922 54.000 -0.077 0.000 0.835 332 D CB 0.035 40.797 40.800 -0.064 0.000 0.966 332 D HN 0.172 nan 8.370 nan 0.000 0.476 333 I N 0.572 121.061 120.570 -0.136 0.000 2.163 333 I HA -0.165 4.005 4.170 -0.000 0.000 0.240 333 I C 2.403 178.382 176.117 -0.229 0.000 1.081 333 I CA 0.631 61.794 61.300 -0.228 0.000 1.353 333 I CB -1.212 36.717 38.000 -0.118 0.000 1.054 333 I HN 0.208 nan 8.210 nan 0.000 0.407 334 L N 1.659 122.824 121.223 -0.097 0.000 2.089 334 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 334 L C 2.089 178.916 176.870 -0.072 0.000 1.079 334 L CA 1.945 56.766 54.840 -0.032 0.000 0.758 334 L CB -0.889 41.185 42.059 0.026 0.000 0.891 334 L HN 0.260 nan 8.230 nan 0.000 0.433 335 N N -0.232 118.409 118.700 -0.099 0.000 2.270 335 N HA -0.143 4.597 4.740 -0.000 0.000 0.181 335 N C 1.706 177.136 175.510 -0.134 0.000 1.016 335 N CA 1.237 54.231 53.050 -0.093 0.000 0.870 335 N CB -0.098 38.343 38.487 -0.078 0.000 0.979 335 N HN 0.519 nan 8.380 nan 0.000 0.431 336 K N 0.965 121.218 120.400 -0.246 0.000 2.097 336 K HA 0.006 4.326 4.320 -0.000 0.000 0.206 336 K C 2.096 178.559 176.600 -0.229 0.000 1.049 336 K CA 1.103 57.188 56.287 -0.336 0.000 0.933 336 K CB -0.017 32.028 32.500 -0.758 0.000 0.717 336 K HN 0.089 nan 8.250 nan 0.000 0.442 337 A N 1.626 124.327 122.820 -0.199 0.000 1.841 337 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 337 A C 2.156 179.747 177.584 0.011 0.000 1.195 337 A CA 1.120 53.178 52.037 0.036 0.000 0.611 337 A CB -0.741 18.309 19.000 0.082 0.000 0.835 337 A HN 0.132 nan 8.150 nan 0.000 0.443 338 L N -0.503 120.708 121.223 -0.020 0.000 2.043 338 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 338 L C 3.137 179.991 176.870 -0.026 0.000 1.075 338 L CA 1.848 56.677 54.840 -0.019 0.000 0.752 338 L CB -1.036 41.007 42.059 -0.027 0.000 0.891 338 L HN 0.634 nan 8.230 nan 0.000 0.432 339 E N 0.635 120.812 120.200 -0.038 0.000 2.110 339 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 339 E C 2.054 178.629 176.600 -0.041 0.000 0.988 339 E CA 1.590 57.967 56.400 -0.038 0.000 0.804 339 E CB -0.774 28.900 29.700 -0.043 0.000 0.745 339 E HN 0.538 nan 8.360 nan 0.000 0.458 340 L N -0.465 120.738 121.223 -0.035 0.000 2.095 340 L HA -0.107 4.233 4.340 -0.000 0.000 0.204 340 L C 2.863 179.641 176.870 -0.153 0.000 1.080 340 L CA 0.969 55.765 54.840 -0.073 0.000 0.759 340 L CB -0.340 41.705 42.059 -0.023 0.000 0.914 340 L HN 0.443 nan 8.230 nan 0.000 0.439 341 C N 0.026 119.263 119.300 -0.104 0.000 2.413 341 C HA -0.188 4.272 4.460 -0.000 0.000 0.276 341 C C 2.791 177.740 174.990 -0.068 0.000 1.248 341 C CA 1.179 60.140 59.018 -0.095 0.000 1.742 341 C CB -0.581 27.185 27.740 0.043 0.000 2.017 341 C HN 0.522 nan 8.230 nan 0.000 0.481 342 E N 1.017 121.194 120.200 -0.037 0.000 2.106 342 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 342 E C 1.795 178.366 176.600 -0.049 0.000 0.984 342 E CA 1.233 57.622 56.400 -0.018 0.000 0.806 342 E CB -0.435 29.257 29.700 -0.013 0.000 0.750 342 E HN 0.629 nan 8.360 nan 0.000 0.458 343 I N 0.017 120.535 120.570 -0.087 0.000 2.286 343 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 343 I C 2.251 178.283 176.117 -0.141 0.000 1.115 343 I CA 0.753 61.994 61.300 -0.099 0.000 1.392 343 I CB -0.224 37.713 38.000 -0.105 0.000 1.065 343 I HN 0.159 nan 8.210 nan 0.000 0.418 344 L N 0.433 121.505 121.223 -0.252 0.000 2.005 344 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 344 L C 2.867 179.658 176.870 -0.133 0.000 1.072 344 L CA 1.508 56.115 54.840 -0.388 0.000 0.744 344 L CB -0.632 40.798 42.059 -1.047 0.000 0.895 344 L HN 0.225 nan 8.230 nan 0.000 0.433 345 A N -0.405 122.415 122.820 0.000 0.000 1.877 345 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 345 A C 2.490 180.121 177.584 0.077 0.000 1.186 345 A CA 2.140 54.270 52.037 0.154 0.000 0.620 345 A CB -0.539 18.569 19.000 0.181 0.000 0.822 345 A HN 0.208 nan 8.150 nan 0.000 0.443 346 K N -0.393 120.023 120.400 0.026 0.000 2.155 346 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 346 K C 1.632 178.233 176.600 0.002 0.000 1.052 346 K CA 1.872 58.167 56.287 0.014 0.000 0.948 346 K CB -0.281 32.219 32.500 -0.000 0.000 0.728 346 K HN 0.938 nan 8.250 nan 0.000 0.448 347 E N -3.581 116.609 120.200 -0.017 0.000 2.626 347 E HA 0.156 4.506 4.350 -0.000 0.000 0.194 347 E C 1.490 178.067 176.600 -0.038 0.000 0.950 347 E CA -0.435 55.952 56.400 -0.022 0.000 1.583 347 E CB 0.161 29.845 29.700 -0.027 0.000 1.881 347 E HN -0.041 nan 8.360 nan 0.000 0.979 348 K N 0.819 121.178 120.400 -0.068 0.000 2.166 348 K HA 0.077 4.397 4.320 -0.000 0.000 0.201 348 K C 0.193 176.748 176.600 -0.074 0.000 1.052 348 K CA 1.049 57.279 56.287 -0.094 0.000 0.969 348 K CB 0.293 32.701 32.500 -0.153 0.000 0.761 348 K HN 0.079 nan 8.250 nan 0.000 0.459 349 D N 0.358 120.739 120.400 -0.033 0.000 2.945 349 D HA 0.030 4.670 4.640 -0.000 0.000 0.369 349 D C 0.732 177.134 176.300 0.170 0.000 1.294 349 D CA 0.063 54.110 54.000 0.079 0.000 0.778 349 D CB 0.283 41.186 40.800 0.171 0.000 1.188 349 D HN 0.068 nan 8.370 nan 0.000 0.479 350 T N -1.557 113.054 114.554 0.097 0.000 2.778 350 T HA -0.225 4.125 4.350 -0.000 0.000 0.269 350 T C 2.063 176.831 174.700 0.112 0.000 1.050 350 T CA 0.710 62.871 62.100 0.102 0.000 1.137 350 T CB -0.321 68.579 68.868 0.053 0.000 0.860 350 T HN 0.414 nan 8.240 nan 0.000 0.468 351 I N 0.283 120.911 120.570 0.096 0.000 2.567 351 I HA -0.038 4.132 4.170 -0.000 0.000 0.257 351 I C 2.296 178.462 176.117 0.081 0.000 1.184 351 I CA 1.062 62.405 61.300 0.072 0.000 1.451 351 I CB -0.028 38.004 38.000 0.053 0.000 1.089 351 I HN 0.137 nan 8.210 nan 0.000 0.441 352 R N 0.042 120.629 120.500 0.146 0.000 2.552 352 R HA 0.048 4.388 4.340 -0.000 0.000 0.314 352 R C 1.686 178.115 176.300 0.213 0.000 1.041 352 R CA -0.165 56.006 56.100 0.118 0.000 1.076 352 R CB 0.222 30.549 30.300 0.046 0.000 1.290 352 R HN 0.205 nan 8.270 nan 0.000 0.563 353 K N 1.689 122.217 120.400 0.214 0.000 2.049 353 K HA -0.276 4.044 4.320 -0.000 0.000 0.219 353 K C 1.083 177.789 176.600 0.176 0.000 1.056 353 K CA 2.189 58.600 56.287 0.206 0.000 0.946 353 K CB 0.115 32.689 32.500 0.123 0.000 0.723 353 K HN 0.237 nan 8.250 nan 0.000 0.453 354 E N -1.078 119.191 120.200 0.115 0.000 2.204 354 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 354 E C 1.904 178.567 176.600 0.106 0.000 0.990 354 E CA 1.178 57.632 56.400 0.090 0.000 0.821 354 E CB -0.201 29.527 29.700 0.047 0.000 0.750 354 E HN 0.450 nan 8.360 nan 0.000 0.477 355 Y N -0.044 120.227 120.300 -0.049 0.000 2.184 355 Y HA -0.199 4.351 4.550 -0.000 0.000 0.290 355 Y C 1.641 177.500 175.900 -0.067 0.000 1.129 355 Y CA 1.435 59.459 58.100 -0.126 0.000 1.144 355 Y CB -0.502 37.732 38.460 -0.378 0.000 0.995 355 Y HN 0.027 nan 8.280 nan 0.000 0.513 356 W N 0.521 121.825 121.300 0.006 0.000 2.363 356 W HA -0.139 4.521 4.660 -0.000 0.000 0.296 356 W C 2.574 179.026 176.519 -0.111 0.000 1.212 356 W CA 1.263 58.545 57.345 -0.104 0.000 1.260 356 W CB -0.248 29.223 29.460 0.018 0.000 1.131 356 W HN -0.110 nan 8.180 nan 0.000 0.530 357 R N -0.900 119.699 120.500 0.165 0.000 2.115 357 R HA -0.198 4.142 4.340 -0.000 0.000 0.230 357 R C 2.103 178.429 176.300 0.043 0.000 1.111 357 R CA 1.677 57.833 56.100 0.093 0.000 0.976 357 R CB -0.781 29.573 30.300 0.091 0.000 0.870 357 R HN 0.302 nan 8.270 nan 0.000 0.445 358 Y N 0.874 121.106 120.300 -0.113 0.000 2.200 358 Y HA -0.162 4.388 4.550 0.000 0.000 0.290 358 Y C 1.786 177.570 175.900 -0.193 0.000 1.137 358 Y CA 1.156 59.165 58.100 -0.152 0.000 1.163 358 Y CB -0.071 38.280 38.460 -0.182 0.000 0.988 358 Y HN -0.108 nan 8.280 nan 0.000 0.518 359 I N 0.775 121.046 120.570 -0.498 0.000 2.179 359 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 359 I C 2.679 178.634 176.117 -0.271 0.000 1.088 359 I CA 1.525 62.517 61.300 -0.514 0.000 1.357 359 I CB -1.957 35.844 38.000 -0.332 0.000 1.051 359 I HN 0.437 nan 8.210 nan 0.000 0.409 360 G N 1.033 109.760 108.800 -0.121 0.000 2.514 360 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 360 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 360 G C 1.834 176.665 174.900 -0.115 0.000 1.198 360 G CA 0.579 45.638 45.100 -0.070 0.000 0.780 360 G HN 0.312 nan 8.290 nan 0.000 0.565 361 R N 0.340 120.768 120.500 -0.120 0.000 2.117 361 R HA -0.095 4.245 4.340 -0.000 0.000 0.243 361 R C 2.976 179.173 176.300 -0.173 0.000 1.143 361 R CA 1.565 57.597 56.100 -0.115 0.000 0.968 361 R CB -0.503 29.753 30.300 -0.073 0.000 0.863 361 R HN 0.346 nan 8.270 nan 0.000 0.444 362 S N 1.168 116.700 115.700 -0.280 0.000 2.382 362 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 362 S C 2.007 176.440 174.600 -0.279 0.000 1.027 362 S CA 0.975 58.989 58.200 -0.309 0.000 0.991 362 S CB -0.138 62.779 63.200 -0.470 0.000 0.823 362 S HN 0.221 nan 8.310 nan 0.000 0.469 363 L N 1.158 122.232 121.223 -0.247 0.000 2.056 363 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 363 L C 2.924 179.626 176.870 -0.279 0.000 1.078 363 L CA 0.991 55.669 54.840 -0.270 0.000 0.749 363 L CB -0.542 41.459 42.059 -0.097 0.000 0.901 363 L HN 0.270 nan 8.230 nan 0.000 0.433 364 Q N 0.291 119.994 119.800 -0.161 0.000 1.985 364 Q HA -0.225 4.115 4.340 -0.000 0.000 0.207 364 Q C 2.364 178.288 176.000 -0.125 0.000 0.996 364 Q CA 2.305 58.043 55.803 -0.109 0.000 0.851 364 Q CB -0.499 28.193 28.738 -0.078 0.000 0.921 364 Q HN 0.596 nan 8.270 nan 0.000 0.418 365 S N -0.351 115.268 115.700 -0.135 0.000 2.595 365 S HA -0.045 4.425 4.470 -0.000 0.000 0.235 365 S C 1.531 176.044 174.600 -0.145 0.000 0.974 365 S CA 0.990 59.122 58.200 -0.113 0.000 0.942 365 S CB 0.092 63.237 63.200 -0.093 0.000 0.766 365 S HN 0.231 nan 8.310 nan 0.000 0.536 366 K N 0.367 120.606 120.400 -0.268 0.000 2.399 366 K HA 0.122 4.442 4.320 -0.000 0.000 0.196 366 K C -0.442 176.030 176.600 -0.213 0.000 1.103 366 K CA 0.066 56.162 56.287 -0.319 0.000 0.986 366 K CB 0.407 32.605 32.500 -0.504 0.000 0.952 366 K HN 0.434 nan 8.250 nan 0.000 0.541 367 H N -0.310 118.745 119.070 -0.026 0.000 2.569 367 H HA 0.428 4.984 4.556 -0.000 0.000 0.247 367 H C -1.030 174.284 175.328 -0.023 0.000 1.346 367 H CA -0.553 55.482 56.048 -0.021 0.000 1.502 367 H CB 1.092 30.842 29.762 -0.020 0.000 1.512 367 H HN -0.076 nan 8.280 nan 0.000 0.502 368 S N 0.000 115.740 115.700 0.067 0.000 2.498 368 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 368 S CA 0.000 58.217 58.200 0.029 0.000 1.107 368 S CB 0.000 63.202 63.200 0.002 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517