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 2vx7_1_A DATA FIRST_RESID 53 DATA SEQUENCE LPALIDTQAT AETRALYRNL AKLRYKHLLF GHEDSLAYGV HWEGDMDRSD DATA SEQUENCE VRDVTGANPA VYGWELGGLE LGHTANLDAV NFEKMQHWIK AGYSRGGVIT DATA SEQUENCE ISWHVFNPVS GGNSWDKTPA VHELIPGGAR HATLKAYLDT FVAFNEGLAD DATA SEQUENCE VDAQGNKHYP PIIFRPWHEH NGDWFWWGKG HASEQDYIAL WRFTVHYLRD DATA SEQUENCE EKKLRNLIYA YSPDRSRIDM ANFEAGYLYG YPGDAYVDII GLDNYWDVGH DATA SEQUENCE EANTASADEQ KAALTASLKQ LVQIARSKGK IAALTATGNN RLTIDNFWTE DATA SEQUENCE RLLGPISADA DASEIAYVMV WRNANLAREK SEQFFAPFPG QATADDFKRF DATA SEQUENCE YQSEVVLFED ELPPLYR 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 53 L HA 0.000 nan 4.340 nan 0.000 0.249 53 L C 0.000 176.928 176.870 0.097 0.000 1.165 53 L CA 0.000 54.887 54.840 0.078 0.000 0.813 53 L CB 0.000 42.104 42.059 0.075 0.000 0.961 54 P HA 0.599 nan 4.420 nan 0.000 0.268 54 P C -0.244 177.244 177.300 0.313 0.000 1.205 54 P CA 0.899 64.099 63.100 0.166 0.000 0.771 54 P CB 1.067 32.788 31.700 0.034 0.000 0.858 55 A N 2.710 125.735 122.820 0.342 0.000 2.342 55 A HA 0.545 4.865 4.320 0.000 0.000 0.323 55 A C -0.301 177.402 177.584 0.198 0.000 1.125 55 A CA -0.836 51.368 52.037 0.278 0.000 0.785 55 A CB 0.600 19.689 19.000 0.150 0.000 1.221 55 A HN 0.535 nan 8.150 nan 0.000 0.463 56 L N 2.704 123.939 121.223 0.021 0.000 2.467 56 L HA 0.119 4.459 4.340 0.000 0.000 0.270 56 L C 1.889 178.729 176.870 -0.049 0.000 1.205 56 L CA -0.097 54.627 54.840 -0.192 0.000 0.828 56 L CB 0.592 42.528 42.059 -0.204 0.000 1.101 56 L HN 0.887 nan 8.230 nan 0.000 0.479 57 I N -1.943 118.603 120.570 -0.041 0.000 2.493 57 I HA -0.068 4.102 4.170 0.000 0.000 0.254 57 I C 0.706 176.806 176.117 -0.028 0.000 1.160 57 I CA 0.815 62.092 61.300 -0.038 0.000 1.445 57 I CB -0.205 37.752 38.000 -0.072 0.000 1.086 57 I HN 0.543 nan 8.210 nan 0.000 0.433 58 D N 2.686 123.092 120.400 0.010 0.000 2.393 58 D HA 0.057 4.697 4.640 0.000 0.000 0.232 58 D C 1.455 177.759 176.300 0.007 0.000 1.192 58 D CA 0.205 54.215 54.000 0.017 0.000 0.882 58 D CB 1.102 41.932 40.800 0.051 0.000 1.038 58 D HN 0.324 nan 8.370 nan 0.000 0.499 59 T N 0.695 115.250 114.554 0.002 0.000 3.051 59 T HA -0.130 4.220 4.350 0.000 0.000 0.269 59 T C 1.073 175.781 174.700 0.014 0.000 1.127 59 T CA 0.935 63.041 62.100 0.010 0.000 1.107 59 T CB -0.029 68.843 68.868 0.006 0.000 0.898 59 T HN 0.424 nan 8.240 nan 0.000 0.517 60 Q N 0.433 120.237 119.800 0.007 0.000 2.155 60 Q HA 0.564 4.904 4.340 0.000 0.000 0.220 60 Q C 0.549 176.551 176.000 0.004 0.000 0.819 60 Q CA -0.489 55.317 55.803 0.004 0.000 1.032 60 Q CB 0.790 29.523 28.738 -0.008 0.000 1.151 60 Q HN 0.632 nan 8.270 nan 0.000 0.487 61 A N 1.594 124.422 122.820 0.012 0.000 2.555 61 A HA 0.147 4.467 4.320 0.000 0.000 0.233 61 A C 0.820 178.421 177.584 0.029 0.000 1.060 61 A CA 0.139 52.183 52.037 0.012 0.000 0.759 61 A CB 0.044 19.058 19.000 0.023 0.000 0.995 61 A HN 0.368 nan 8.150 nan 0.000 0.506 62 T N -0.585 113.983 114.554 0.025 0.000 2.855 62 T HA 0.358 4.708 4.350 0.000 0.000 0.314 62 T C 1.385 176.144 174.700 0.097 0.000 1.077 62 T CA 0.103 62.236 62.100 0.054 0.000 1.095 62 T CB 0.672 69.580 68.868 0.066 0.000 0.987 62 T HN 1.461 nan 8.240 nan 0.000 0.546 63 A N 1.463 124.352 122.820 0.114 0.000 1.940 63 A HA -0.103 4.217 4.320 0.000 0.000 0.219 63 A C 2.212 179.906 177.584 0.184 0.000 1.176 63 A CA 1.915 54.034 52.037 0.137 0.000 0.631 63 A CB -0.996 18.085 19.000 0.136 0.000 0.814 63 A HN 0.952 nan 8.150 nan 0.000 0.446 64 E N -0.771 119.560 120.200 0.219 0.000 2.106 64 E HA -0.066 4.284 4.350 0.000 0.000 0.192 64 E C 2.056 178.865 176.600 0.349 0.000 0.984 64 E CA 1.582 58.174 56.400 0.319 0.000 0.806 64 E CB -0.404 29.473 29.700 0.295 0.000 0.750 64 E HN 0.587 nan 8.360 nan 0.000 0.458 65 T N 0.443 115.132 114.554 0.225 0.000 2.812 65 T HA -0.052 4.298 4.350 0.000 0.000 0.264 65 T C 1.738 176.561 174.700 0.205 0.000 1.042 65 T CA 0.933 63.150 62.100 0.195 0.000 1.140 65 T CB -0.083 68.841 68.868 0.094 0.000 0.870 65 T HN 0.083 nan 8.240 nan 0.000 0.445 66 R N 1.033 121.639 120.500 0.177 0.000 2.092 66 R HA 0.095 4.435 4.340 0.000 0.000 0.231 66 R C 2.832 179.258 176.300 0.210 0.000 1.119 66 R CA 1.181 57.392 56.100 0.184 0.000 0.970 66 R CB -0.437 29.948 30.300 0.141 0.000 0.864 66 R HN 0.343 nan 8.270 nan 0.000 0.440 67 A N 1.459 124.397 122.820 0.197 0.000 1.902 67 A HA -0.161 4.159 4.320 0.000 0.000 0.217 67 A C 2.103 179.769 177.584 0.137 0.000 1.181 67 A CA 1.075 53.210 52.037 0.164 0.000 0.623 67 A CB -0.488 18.618 19.000 0.177 0.000 0.818 67 A HN 0.241 nan 8.150 nan 0.000 0.443 68 L N -1.706 119.625 121.223 0.180 0.000 2.012 68 L HA -0.175 4.165 4.340 0.000 0.000 0.210 68 L C 2.293 179.267 176.870 0.173 0.000 1.073 68 L CA 2.422 57.325 54.840 0.106 0.000 0.748 68 L CB -0.946 41.247 42.059 0.223 0.000 0.891 68 L HN 0.484 nan 8.230 nan 0.000 0.431 69 Y N 0.403 120.766 120.300 0.104 0.000 2.181 69 Y HA -0.235 4.315 4.550 0.000 0.000 0.288 69 Y C 2.940 178.896 175.900 0.093 0.000 1.146 69 Y CA 2.198 60.364 58.100 0.111 0.000 1.164 69 Y CB -0.293 38.242 38.460 0.125 0.000 0.982 69 Y HN 0.248 nan 8.280 nan 0.000 0.515 70 R N 0.135 120.718 120.500 0.140 0.000 2.081 70 R HA -0.180 4.160 4.340 0.000 0.000 0.235 70 R C 1.771 178.080 176.300 0.014 0.000 1.131 70 R CA 2.051 58.183 56.100 0.053 0.000 0.960 70 R CB -0.393 29.968 30.300 0.100 0.000 0.856 70 R HN 0.489 nan 8.270 nan 0.000 0.436 71 N N -0.079 118.636 118.700 0.025 0.000 2.216 71 N HA -0.066 4.674 4.740 0.000 0.000 0.183 71 N C 1.722 177.230 175.510 -0.004 0.000 1.017 71 N CA 0.852 53.906 53.050 0.007 0.000 0.861 71 N CB 0.035 38.510 38.487 -0.019 0.000 0.986 71 N HN 0.150 nan 8.380 nan 0.000 0.428 72 L N 0.585 121.801 121.223 -0.011 0.000 2.083 72 L HA -0.118 4.222 4.340 0.000 0.000 0.209 72 L C 2.462 179.287 176.870 -0.076 0.000 1.083 72 L CA 0.843 55.678 54.840 -0.009 0.000 0.752 72 L CB -0.486 41.598 42.059 0.042 0.000 0.899 72 L HN 0.236 nan 8.230 nan 0.000 0.433 73 A N -0.012 122.726 122.820 -0.137 0.000 1.969 73 A HA -0.185 4.135 4.320 0.000 0.000 0.218 73 A C 2.314 179.861 177.584 -0.062 0.000 1.169 73 A CA 1.489 53.427 52.037 -0.166 0.000 0.635 73 A CB -0.223 18.668 19.000 -0.181 0.000 0.810 73 A HN 0.336 nan 8.150 nan 0.000 0.445 74 K N -0.643 119.774 120.400 0.027 0.000 2.137 74 K HA 0.176 4.496 4.320 0.000 0.000 0.202 74 K C 1.670 178.366 176.600 0.159 0.000 1.052 74 K CA 0.842 57.215 56.287 0.143 0.000 0.961 74 K CB -0.200 32.363 32.500 0.105 0.000 0.741 74 K HN 0.399 nan 8.250 nan 0.000 0.452 75 L N 1.376 122.645 121.223 0.077 0.000 2.313 75 L HA -0.056 4.284 4.340 0.000 0.000 0.214 75 L C 2.443 179.366 176.870 0.089 0.000 1.119 75 L CA 0.611 55.521 54.840 0.117 0.000 0.809 75 L CB -0.255 41.852 42.059 0.081 0.000 0.933 75 L HN 0.190 nan 8.230 nan 0.000 0.449 76 R N -0.765 119.688 120.500 -0.078 0.000 2.152 76 R HA -0.198 4.142 4.340 0.000 0.000 0.232 76 R C 1.849 178.041 176.300 -0.179 0.000 1.117 76 R CA 1.443 57.445 56.100 -0.164 0.000 0.981 76 R CB -0.784 29.330 30.300 -0.310 0.000 0.870 76 R HN 0.248 nan 8.270 nan 0.000 0.451 77 Y N 1.427 121.742 120.300 0.025 0.000 2.200 77 Y HA -0.069 4.481 4.550 0.000 0.000 0.290 77 Y C 2.315 178.191 175.900 -0.041 0.000 1.137 77 Y CA 1.385 59.482 58.100 -0.005 0.000 1.163 77 Y CB 0.148 38.604 38.460 -0.007 0.000 0.988 77 Y HN -0.089 nan 8.280 nan 0.000 0.518 78 K N -1.700 118.743 120.400 0.073 0.000 2.374 78 K HA 0.234 4.554 4.320 0.000 0.000 0.202 78 K C -0.378 175.947 176.600 -0.459 0.000 1.040 78 K CA 0.082 56.270 56.287 -0.166 0.000 1.085 78 K CB 0.104 32.488 32.500 -0.194 0.000 0.873 78 K HN 0.292 nan 8.250 nan 0.000 0.539 79 H N -1.208 117.883 119.070 0.035 0.000 2.985 79 H HA 0.573 5.129 4.556 0.000 0.000 0.360 79 H C -1.546 173.805 175.328 0.038 0.000 1.221 79 H CA -1.106 54.957 56.048 0.025 0.000 1.121 79 H CB 1.880 31.659 29.762 0.028 0.000 1.854 79 H HN 0.004 nan 8.280 nan 0.000 0.551 80 L N 2.171 123.520 121.223 0.210 0.000 2.441 80 L HA 0.298 4.638 4.340 0.000 0.000 0.270 80 L C -1.605 175.396 176.870 0.218 0.000 0.973 80 L CA -0.544 54.406 54.840 0.183 0.000 0.842 80 L CB 1.032 43.179 42.059 0.148 0.000 1.239 80 L HN 0.294 nan 8.230 nan 0.000 0.406 81 L N 4.873 126.240 121.223 0.241 0.000 2.380 81 L HA 0.333 4.673 4.340 0.000 0.000 0.273 81 L C -0.420 176.630 176.870 0.299 0.000 1.138 81 L CA 0.581 55.559 54.840 0.231 0.000 0.832 81 L CB 0.527 42.684 42.059 0.164 0.000 1.124 81 L HN 0.563 nan 8.230 nan 0.000 0.454 82 F N 2.163 122.168 119.950 0.091 0.000 2.420 82 F HA 0.726 5.253 4.527 -0.000 0.000 0.342 82 F C 0.469 176.217 175.800 -0.087 0.000 1.113 82 F CA -0.526 57.509 58.000 0.058 0.000 1.059 82 F CB 1.110 40.058 39.000 -0.086 0.000 1.128 82 F HN 0.419 nan 8.300 nan 0.000 0.475 83 G N 3.437 111.691 108.800 -0.911 0.000 2.481 83 G HA2 0.503 4.463 3.960 0.000 0.000 0.315 83 G HA3 0.503 4.463 3.960 0.000 0.000 0.315 83 G C -2.323 172.019 174.900 -0.930 0.000 1.231 83 G CA -0.598 44.028 45.100 -0.789 0.000 0.968 83 G HN 0.859 nan 8.290 nan 0.000 0.482 84 H N -0.248 118.414 119.070 -0.679 0.000 2.865 84 H HA 0.523 5.080 4.556 0.000 0.000 0.362 84 H C -0.805 174.263 175.328 -0.433 0.000 1.114 84 H CA -0.767 55.021 56.048 -0.433 0.000 1.208 84 H CB 2.267 31.863 29.762 -0.276 0.000 1.727 84 H HN 0.482 nan 8.280 nan 0.000 0.534 85 E N 2.354 122.099 120.200 -0.759 0.000 2.338 85 E HA 0.170 4.520 4.350 0.000 0.000 0.272 85 E C -0.355 175.500 176.600 -1.242 0.000 1.029 85 E CA 0.226 56.033 56.400 -0.988 0.000 0.872 85 E CB 0.265 29.251 29.700 -1.189 0.000 1.015 85 E HN 0.664 nan 8.360 nan 0.000 0.417 86 D N 2.364 121.986 120.400 -1.297 0.000 2.811 86 D HA -0.203 4.437 4.640 0.000 0.000 0.231 86 D C 0.562 176.145 176.300 -1.195 0.000 1.157 86 D CA 1.165 54.361 54.000 -1.340 0.000 0.716 86 D CB -1.459 38.743 40.800 -0.997 0.000 1.077 86 D HN 0.328 nan 8.370 nan 0.000 0.428 87 S N -1.327 113.786 115.700 -0.979 0.000 2.419 87 S HA -0.008 4.462 4.470 0.000 0.000 0.233 87 S C 1.718 176.206 174.600 -0.187 0.000 1.016 87 S CA 0.751 58.712 58.200 -0.398 0.000 0.974 87 S CB 0.149 63.317 63.200 -0.052 0.000 0.786 87 S HN 0.486 nan 8.310 nan 0.000 0.492 88 L N 0.128 121.175 121.223 -0.294 0.000 2.585 88 L HA 0.332 4.672 4.340 0.000 0.000 0.226 88 L C 2.325 178.705 176.870 -0.817 0.000 1.113 88 L CA 0.508 55.141 54.840 -0.346 0.000 0.876 88 L CB -0.203 41.585 42.059 -0.452 0.000 1.072 88 L HN 0.276 nan 8.230 nan 0.000 0.468 89 A N 0.094 122.401 122.820 -0.854 0.000 1.935 89 A HA 0.079 4.399 4.320 0.000 0.000 0.214 89 A C 0.489 177.780 177.584 -0.488 0.000 1.178 89 A CA 1.060 52.571 52.037 -0.876 0.000 0.640 89 A CB 0.005 18.798 19.000 -0.345 0.000 0.825 89 A HN 0.450 nan 8.150 nan 0.000 0.447 90 Y N -5.182 114.715 120.300 -0.672 0.000 2.814 90 Y HA 0.587 5.137 4.550 0.000 0.000 0.348 90 Y C -0.170 174.950 175.900 -1.299 0.000 1.245 90 Y CA -1.299 56.035 58.100 -1.277 0.000 1.086 90 Y CB 0.020 38.073 38.460 -0.677 0.000 1.373 90 Y HN 0.311 nan 8.280 nan 0.000 0.451 91 G N -0.144 107.787 108.800 -1.449 0.000 3.022 91 G HA2 0.490 4.450 3.960 0.000 0.000 0.284 91 G HA3 0.490 4.450 3.960 0.000 0.000 0.284 91 G C -0.404 174.222 174.900 -0.457 0.000 1.375 91 G CA -0.450 44.248 45.100 -0.670 0.000 0.902 91 G HN 0.769 nan 8.290 nan 0.000 0.538 92 V N 0.324 120.006 119.914 -0.385 0.000 2.407 92 V HA -0.077 4.043 4.120 0.000 0.000 0.248 92 V C 1.558 177.206 176.094 -0.745 0.000 1.055 92 V CA 1.510 63.428 62.300 -0.636 0.000 1.049 92 V CB -0.558 30.608 31.823 -1.094 0.000 0.662 92 V HN 0.655 nan 8.190 nan 0.000 0.455 93 H N -1.875 117.021 119.070 -0.291 0.000 2.674 93 H HA 0.182 4.738 4.556 0.000 0.000 0.274 93 H C -0.129 175.240 175.328 0.068 0.000 1.121 93 H CA -0.165 55.795 56.048 -0.146 0.000 1.132 93 H CB 0.502 30.159 29.762 -0.174 0.000 1.606 93 H HN 0.662 nan 8.280 nan 0.000 0.558 94 W N 0.300 121.611 121.300 0.018 0.000 3.213 94 W HA 0.661 5.321 4.660 -0.000 0.000 0.318 94 W C -1.766 174.800 176.519 0.078 0.000 1.248 94 W CA -0.861 56.514 57.345 0.049 0.000 1.187 94 W CB 1.670 31.164 29.460 0.056 0.000 1.403 94 W HN -0.040 nan 8.180 nan 0.000 0.556 95 E N 0.653 121.014 120.200 0.269 0.000 2.354 95 E HA 0.467 4.817 4.350 0.000 0.000 0.283 95 E C 0.222 177.039 176.600 0.361 0.000 0.938 95 E CA 0.228 56.737 56.400 0.181 0.000 0.777 95 E CB 1.543 31.243 29.700 0.000 0.000 1.222 95 E HN 0.990 nan 8.360 nan 0.000 0.423 96 G N 3.903 112.976 108.800 0.455 0.000 2.617 96 G HA2 -0.192 3.768 3.960 0.000 0.000 0.197 96 G HA3 -0.192 3.768 3.960 0.000 0.000 0.197 96 G C -0.100 175.038 174.900 0.397 0.000 1.017 96 G CA -0.113 45.205 45.100 0.365 0.000 0.713 96 G HN 0.594 nan 8.290 nan 0.000 0.481 97 D N 1.160 121.835 120.400 0.458 0.000 2.488 97 D HA 0.198 4.838 4.640 0.000 0.000 0.238 97 D C 1.567 178.112 176.300 0.410 0.000 1.138 97 D CA -0.023 54.142 54.000 0.274 0.000 0.873 97 D CB 0.573 41.348 40.800 -0.041 0.000 1.183 97 D HN 0.050 nan 8.370 nan 0.000 0.458 98 M N 1.830 121.612 119.600 0.303 0.000 2.558 98 M HA -0.033 4.447 4.480 0.000 0.000 0.255 98 M C 0.253 176.840 176.300 0.479 0.000 1.113 98 M CA 0.669 56.210 55.300 0.402 0.000 1.097 98 M CB -0.333 32.367 32.600 0.168 0.000 1.426 98 M HN 0.303 nan 8.290 nan 0.000 0.488 99 D N 0.661 121.222 120.400 0.268 0.000 2.823 99 D HA 0.286 4.926 4.640 0.000 0.000 0.255 99 D C -0.819 175.503 176.300 0.037 0.000 1.257 99 D CA -0.021 54.095 54.000 0.194 0.000 0.803 99 D CB 0.785 41.672 40.800 0.145 0.000 1.384 99 D HN 0.052 nan 8.370 nan 0.000 0.541 100 R N 0.536 121.022 120.500 -0.023 0.000 2.739 100 R HA 0.765 5.106 4.340 0.000 0.000 0.271 100 R C -1.852 174.440 176.300 -0.012 0.000 1.010 100 R CA -0.696 55.249 56.100 -0.257 0.000 0.897 100 R CB 1.864 31.612 30.300 -0.919 0.000 1.236 100 R HN 0.105 nan 8.270 nan 0.000 0.466 101 S N 0.941 116.669 115.700 0.047 0.000 2.543 101 S HA 0.192 4.662 4.470 0.000 0.000 0.271 101 S C -0.399 174.374 174.600 0.287 0.000 1.148 101 S CA -0.708 57.675 58.200 0.306 0.000 0.914 101 S CB 1.589 64.933 63.200 0.239 0.000 1.096 101 S HN 0.703 nan 8.310 nan 0.000 0.471 102 D N 2.749 123.412 120.400 0.439 0.000 2.158 102 D HA -0.105 4.535 4.640 0.000 0.000 0.197 102 D C 2.002 178.413 176.300 0.184 0.000 0.995 102 D CA 1.309 55.509 54.000 0.332 0.000 0.846 102 D CB -0.064 40.925 40.800 0.315 0.000 0.941 102 D HN 0.363 nan 8.370 nan 0.000 0.456 103 V N 0.484 120.499 119.914 0.169 0.000 2.358 103 V HA -0.188 3.932 4.120 0.000 0.000 0.246 103 V C 2.528 178.757 176.094 0.225 0.000 1.047 103 V CA 1.468 63.901 62.300 0.222 0.000 1.035 103 V CB -0.346 31.643 31.823 0.276 0.000 0.658 103 V HN 0.147 nan 8.190 nan 0.000 0.452 104 R N -0.150 120.446 120.500 0.160 0.000 2.090 104 R HA -0.142 4.198 4.340 0.000 0.000 0.228 104 R C 1.999 178.322 176.300 0.038 0.000 1.110 104 R CA 1.555 57.706 56.100 0.086 0.000 0.973 104 R CB -0.266 30.084 30.300 0.084 0.000 0.869 104 R HN 0.472 nan 8.270 nan 0.000 0.440 105 D N -0.112 120.320 120.400 0.054 0.000 2.182 105 D HA -0.123 4.517 4.640 0.000 0.000 0.201 105 D C 1.783 178.107 176.300 0.039 0.000 0.986 105 D CA 0.995 55.014 54.000 0.032 0.000 0.847 105 D CB 0.133 40.962 40.800 0.049 0.000 0.942 105 D HN 0.103 nan 8.370 nan 0.000 0.467 106 V N 0.309 120.263 119.914 0.067 0.000 2.500 106 V HA -0.097 4.023 4.120 0.000 0.000 0.243 106 V C 2.419 178.503 176.094 -0.016 0.000 1.039 106 V CA 1.970 64.307 62.300 0.062 0.000 1.053 106 V CB -0.222 31.683 31.823 0.135 0.000 0.695 106 V HN 0.339 nan 8.190 nan 0.000 0.463 107 T N -3.755 110.737 114.554 -0.104 0.000 2.990 107 T HA 0.358 4.708 4.350 0.000 0.000 0.250 107 T C 1.576 176.022 174.700 -0.423 0.000 1.041 107 T CA 1.052 62.902 62.100 -0.416 0.000 1.010 107 T CB 0.965 69.281 68.868 -0.920 0.000 1.003 107 T HN 0.892 nan 8.240 nan 0.000 0.499 108 G N 1.221 109.896 108.800 -0.209 0.000 2.176 108 G HA2 0.070 4.030 3.960 0.000 0.000 0.253 108 G HA3 0.070 4.030 3.960 0.000 0.000 0.253 108 G C 0.190 175.031 174.900 -0.098 0.000 0.979 108 G CA -0.174 44.851 45.100 -0.126 0.000 0.641 108 G HN 1.320 nan 8.290 nan 0.000 0.530 109 A N -0.475 122.251 122.820 -0.156 0.000 2.401 109 A HA 0.783 5.103 4.320 0.000 0.000 0.310 109 A C -0.107 177.586 177.584 0.182 0.000 1.075 109 A CA -0.246 51.805 52.037 0.025 0.000 0.746 109 A CB 0.862 19.879 19.000 0.029 0.000 1.277 109 A HN 0.391 nan 8.150 nan 0.000 0.425 110 N N 2.036 120.860 118.700 0.207 0.000 2.482 110 N HA 0.362 5.102 4.740 0.000 0.000 0.260 110 N C -2.419 173.154 175.510 0.104 0.000 1.236 110 N CA -0.857 52.303 53.050 0.183 0.000 0.938 110 N CB 0.619 39.250 38.487 0.240 0.000 1.128 110 N HN 0.487 nan 8.380 nan 0.000 0.448 111 P HA -0.046 nan 4.420 nan 0.000 0.270 111 P C -0.386 176.690 177.300 -0.373 0.000 1.223 111 P CA 0.016 62.911 63.100 -0.341 0.000 0.785 111 P CB 0.737 32.154 31.700 -0.471 0.000 0.923 112 A N 2.523 125.208 122.820 -0.226 0.000 1.970 112 A HA 0.066 4.386 4.320 0.000 0.000 0.216 112 A C 0.950 178.439 177.584 -0.158 0.000 1.170 112 A CA 1.191 53.175 52.037 -0.088 0.000 0.645 112 A CB -0.418 18.601 19.000 0.031 0.000 0.816 112 A HN 0.429 nan 8.150 nan 0.000 0.447 113 V N 0.073 119.811 119.914 -0.294 0.000 2.417 113 V HA 0.367 4.487 4.120 0.000 0.000 0.291 113 V C -1.368 174.515 176.094 -0.351 0.000 1.024 113 V CA -0.587 61.566 62.300 -0.244 0.000 0.861 113 V CB 0.890 32.540 31.823 -0.289 0.000 0.985 113 V HN 0.375 nan 8.190 nan 0.000 0.436 114 Y N 2.570 122.827 120.300 -0.072 0.000 2.342 114 Y HA 0.647 5.197 4.550 0.000 0.000 0.338 114 Y C 0.917 176.663 175.900 -0.257 0.000 0.965 114 Y CA -0.400 57.602 58.100 -0.163 0.000 1.159 114 Y CB 1.743 40.269 38.460 0.110 0.000 1.157 114 Y HN 0.712 nan 8.280 nan 0.000 0.486 115 G N 2.572 111.146 108.800 -0.376 0.000 2.377 115 G HA2 0.463 4.423 3.960 0.000 0.000 0.299 115 G HA3 0.463 4.423 3.960 0.000 0.000 0.299 115 G C -1.490 172.963 174.900 -0.747 0.000 1.150 115 G CA -0.404 44.477 45.100 -0.365 0.000 0.847 115 G HN 0.681 nan 8.290 nan 0.000 0.501 116 W N -0.281 120.995 121.300 -0.040 0.000 3.032 116 W HA 0.593 5.253 4.660 0.000 0.000 0.341 116 W C -0.429 176.069 176.519 -0.035 0.000 1.202 116 W CA -0.737 56.585 57.345 -0.038 0.000 1.132 116 W CB 2.433 31.928 29.460 0.058 0.000 1.465 116 W HN 0.531 nan 8.180 nan 0.000 0.576 117 E N 0.782 121.137 120.200 0.259 0.000 2.278 117 E HA 0.389 4.739 4.350 0.000 0.000 0.272 117 E C -0.985 175.698 176.600 0.138 0.000 0.890 117 E CA -0.350 56.153 56.400 0.171 0.000 0.770 117 E CB 1.267 31.082 29.700 0.192 0.000 1.212 117 E HN 0.538 nan 8.360 nan 0.000 0.415 118 L N 2.809 123.991 121.223 -0.067 0.000 2.607 118 L HA 0.426 4.766 4.340 0.000 0.000 0.228 118 L C 1.200 178.109 176.870 0.065 0.000 1.123 118 L CA 0.026 54.694 54.840 -0.287 0.000 0.890 118 L CB 0.288 41.562 42.059 -1.307 0.000 1.103 118 L HN 0.689 nan 8.230 nan 0.000 0.468 119 G N 0.117 109.153 108.800 0.393 0.000 2.150 119 G HA2 0.267 4.227 3.960 0.000 0.000 0.250 119 G HA3 0.267 4.227 3.960 0.000 0.000 0.250 119 G C 1.088 176.427 174.900 0.731 0.000 1.179 119 G CA 0.634 46.137 45.100 0.672 0.000 0.934 119 G HN 0.456 nan 8.290 nan 0.000 0.453 120 G N 1.683 110.896 108.800 0.688 0.000 2.259 120 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 120 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 120 G C 1.260 176.201 174.900 0.069 0.000 1.001 120 G CA 0.645 45.892 45.100 0.246 0.000 0.627 120 G HN 1.201 nan 8.290 nan 0.000 0.501 121 L N 2.006 123.320 121.223 0.152 0.000 2.079 121 L HA 0.069 4.409 4.340 0.000 0.000 0.210 121 L C 2.796 179.584 176.870 -0.135 0.000 1.081 121 L CA 2.986 57.650 54.840 -0.293 0.000 0.752 121 L CB -0.282 41.312 42.059 -0.776 0.000 0.896 121 L HN 0.547 nan 8.230 nan 0.000 0.433 122 E N -0.257 119.930 120.200 -0.020 0.000 2.338 122 E HA -0.205 4.145 4.350 0.000 0.000 0.197 122 E C 1.689 178.119 176.600 -0.284 0.000 1.007 122 E CA 1.243 57.535 56.400 -0.180 0.000 0.849 122 E CB -0.487 28.820 29.700 -0.655 0.000 0.774 122 E HN 0.623 nan 8.360 nan 0.000 0.506 123 L N 0.015 121.032 121.223 -0.344 0.000 2.640 123 L HA 0.311 4.651 4.340 0.000 0.000 0.230 123 L C 1.222 177.978 176.870 -0.191 0.000 1.123 123 L CA 0.223 54.848 54.840 -0.359 0.000 0.900 123 L CB 0.080 41.675 42.059 -0.773 0.000 1.146 123 L HN 0.297 nan 8.230 nan 0.000 0.484 124 G N -0.015 108.724 108.800 -0.101 0.000 2.143 124 G HA2 -0.280 3.680 3.960 0.000 0.000 0.248 124 G HA3 -0.280 3.680 3.960 0.000 0.000 0.248 124 G C 0.141 175.144 174.900 0.172 0.000 0.991 124 G CA -0.039 45.082 45.100 0.035 0.000 0.689 124 G HN 0.551 nan 8.290 nan 0.000 0.522 125 H N -0.586 118.548 119.070 0.105 0.000 2.790 125 H HA 0.350 4.906 4.556 0.000 0.000 0.358 125 H C 1.590 177.102 175.328 0.307 0.000 1.103 125 H CA 0.496 56.645 56.048 0.169 0.000 1.426 125 H CB 1.142 31.005 29.762 0.168 0.000 1.424 125 H HN 0.151 nan 8.280 nan 0.000 0.599 126 T N 1.124 115.884 114.554 0.343 0.000 3.088 126 T HA 0.238 4.588 4.350 0.000 0.000 0.259 126 T C 0.243 175.082 174.700 0.232 0.000 1.122 126 T CA 0.427 62.705 62.100 0.297 0.000 1.095 126 T CB -0.061 68.897 68.868 0.150 0.000 0.930 126 T HN 0.663 nan 8.240 nan 0.000 0.508 127 A N 1.526 124.407 122.820 0.101 0.000 2.556 127 A HA 0.669 4.989 4.320 0.000 0.000 0.294 127 A C -0.211 177.190 177.584 -0.305 0.000 1.091 127 A CA -0.980 50.877 52.037 -0.301 0.000 0.704 127 A CB 1.120 20.047 19.000 -0.123 0.000 1.300 127 A HN 0.455 nan 8.150 nan 0.000 0.406 128 N N 0.108 118.437 118.700 -0.619 0.000 2.322 128 N HA 0.165 4.905 4.740 0.000 0.000 0.270 128 N C 1.069 176.687 175.510 0.179 0.000 1.286 128 N CA 0.140 53.135 53.050 -0.092 0.000 0.948 128 N CB -0.101 38.347 38.487 -0.065 0.000 1.164 128 N HN 1.058 nan 8.380 nan 0.000 0.551 129 L N -4.075 117.358 121.223 0.349 0.000 2.456 129 L HA 0.191 4.531 4.340 0.000 0.000 0.224 129 L C -0.102 176.906 176.870 0.229 0.000 1.148 129 L CA 1.425 56.508 54.840 0.405 0.000 0.825 129 L CB -0.246 42.109 42.059 0.493 0.000 0.937 129 L HN 0.270 nan 8.230 nan 0.000 0.450 130 D N 0.779 121.272 120.400 0.155 0.000 2.424 130 D HA 0.317 4.957 4.640 0.000 0.000 0.220 130 D C 1.229 177.543 176.300 0.022 0.000 1.150 130 D CA 0.714 54.758 54.000 0.074 0.000 0.831 130 D CB 1.035 41.889 40.800 0.090 0.000 0.981 130 D HN 0.403 nan 8.370 nan 0.000 0.500 131 A N -0.097 122.743 122.820 0.033 0.000 2.905 131 A HA -0.199 4.121 4.320 0.000 0.000 0.260 131 A C 0.405 178.003 177.584 0.023 0.000 1.398 131 A CA 0.292 52.331 52.037 0.003 0.000 0.840 131 A CB -2.210 16.780 19.000 -0.016 0.000 1.059 131 A HN 0.160 nan 8.150 nan 0.000 0.647 132 V N 2.214 122.148 119.914 0.033 0.000 2.405 132 V HA 0.172 4.292 4.120 0.000 0.000 0.264 132 V C 1.087 177.107 176.094 -0.124 0.000 1.048 132 V CA -0.145 62.214 62.300 0.099 0.000 0.966 132 V CB 1.041 33.003 31.823 0.232 0.000 1.015 132 V HN 0.652 nan 8.190 nan 0.000 0.477 133 N N 3.470 122.162 118.700 -0.012 0.000 2.412 133 N HA 0.006 4.746 4.740 0.000 0.000 0.258 133 N C 0.655 176.130 175.510 -0.059 0.000 1.236 133 N CA 0.128 53.137 53.050 -0.068 0.000 0.882 133 N CB 0.546 39.039 38.487 0.010 0.000 1.066 133 N HN 0.468 nan 8.380 nan 0.000 0.465 134 F N 2.257 122.279 119.950 0.119 0.000 2.186 134 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 134 F C 2.429 178.278 175.800 0.081 0.000 1.090 134 F CA 0.781 58.880 58.000 0.164 0.000 1.307 134 F CB -0.330 38.793 39.000 0.204 0.000 1.019 134 F HN 0.650 nan 8.300 nan 0.000 0.489 135 E N 0.563 120.866 120.200 0.173 0.000 2.077 135 E HA -0.217 4.133 4.350 0.000 0.000 0.193 135 E C 2.124 178.691 176.600 -0.055 0.000 0.989 135 E CA 1.300 57.713 56.400 0.022 0.000 0.800 135 E CB 0.009 29.733 29.700 0.040 0.000 0.746 135 E HN 0.326 nan 8.360 nan 0.000 0.452 136 K N 0.146 120.466 120.400 -0.133 0.000 2.057 136 K HA -0.156 4.164 4.320 0.000 0.000 0.207 136 K C 2.273 178.563 176.600 -0.517 0.000 1.049 136 K CA 1.446 57.440 56.287 -0.489 0.000 0.931 136 K CB -0.212 31.872 32.500 -0.693 0.000 0.714 136 K HN 0.276 nan 8.250 nan 0.000 0.440 137 M N 1.225 120.734 119.600 -0.151 0.000 2.108 137 M HA -0.274 4.206 4.480 0.000 0.000 0.261 137 M C 1.986 178.109 176.300 -0.295 0.000 1.066 137 M CA 1.716 56.917 55.300 -0.165 0.000 1.107 137 M CB 0.005 32.631 32.600 0.043 0.000 1.356 137 M HN 0.133 nan 8.290 nan 0.000 0.406 138 Q N -0.819 118.828 119.800 -0.256 0.000 2.084 138 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 138 Q C 2.000 177.736 176.000 -0.439 0.000 0.978 138 Q CA 1.609 57.136 55.803 -0.460 0.000 0.844 138 Q CB -0.325 28.035 28.738 -0.631 0.000 0.898 138 Q HN 0.671 nan 8.270 nan 0.000 0.426 139 H N -1.133 117.746 119.070 -0.317 0.000 2.389 139 H HA -0.133 4.423 4.556 0.000 0.000 0.299 139 H C 1.718 176.920 175.328 -0.209 0.000 1.081 139 H CA 1.039 56.910 56.048 -0.294 0.000 1.345 139 H CB -0.061 29.477 29.762 -0.374 0.000 1.393 139 H HN 0.419 nan 8.280 nan 0.000 0.520 140 W N 1.114 122.334 121.300 -0.134 0.000 2.388 140 W HA -0.054 4.606 4.660 0.000 0.000 0.294 140 W C 2.463 178.833 176.519 -0.248 0.000 1.212 140 W CA 0.258 57.499 57.345 -0.173 0.000 1.271 140 W CB -0.858 28.466 29.460 -0.226 0.000 1.126 140 W HN 0.148 nan 8.180 nan 0.000 0.535 141 I N 0.449 120.914 120.570 -0.175 0.000 2.179 141 I HA -0.323 3.847 4.170 0.000 0.000 0.242 141 I C 2.380 178.480 176.117 -0.029 0.000 1.088 141 I CA 1.474 62.686 61.300 -0.146 0.000 1.357 141 I CB -0.463 37.406 38.000 -0.218 0.000 1.051 141 I HN -0.148 nan 8.210 nan 0.000 0.409 142 K N 0.688 121.056 120.400 -0.053 0.000 2.097 142 K HA -0.142 4.178 4.320 0.000 0.000 0.206 142 K C 2.227 178.868 176.600 0.067 0.000 1.049 142 K CA 1.442 57.742 56.287 0.021 0.000 0.933 142 K CB -0.229 32.245 32.500 -0.044 0.000 0.717 142 K HN 0.319 nan 8.250 nan 0.000 0.442 143 A N 1.156 124.008 122.820 0.052 0.000 1.873 143 A HA -0.079 4.241 4.320 0.000 0.000 0.215 143 A C 2.422 180.032 177.584 0.043 0.000 1.186 143 A CA 1.890 53.967 52.037 0.068 0.000 0.616 143 A CB -1.166 17.913 19.000 0.132 0.000 0.823 143 A HN 0.416 nan 8.150 nan 0.000 0.442 144 G N -1.689 107.078 108.800 -0.055 0.000 2.418 144 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 144 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 144 G C 1.567 176.551 174.900 0.140 0.000 1.158 144 G CA 1.296 46.297 45.100 -0.164 0.000 0.771 144 G HN 0.559 nan 8.290 nan 0.000 0.545 145 Y N 2.833 123.143 120.300 0.015 0.000 2.181 145 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 145 Y C 3.053 178.969 175.900 0.026 0.000 1.146 145 Y CA 1.580 59.699 58.100 0.031 0.000 1.164 145 Y CB -0.491 37.930 38.460 -0.064 0.000 0.982 145 Y HN 0.312 nan 8.280 nan 0.000 0.515 146 S N -0.112 115.531 115.700 -0.094 0.000 2.442 146 S HA -0.141 4.329 4.470 0.000 0.000 0.236 146 S C 1.812 176.354 174.600 -0.096 0.000 1.007 146 S CA 1.014 59.106 58.200 -0.180 0.000 0.965 146 S CB -0.447 62.716 63.200 -0.063 0.000 0.773 146 S HN 0.570 nan 8.310 nan 0.000 0.504 147 R N 0.481 120.988 120.500 0.012 0.000 2.317 147 R HA 0.280 4.620 4.340 0.000 0.000 0.208 147 R C 1.454 177.821 176.300 0.111 0.000 0.914 147 R CA 0.444 56.589 56.100 0.076 0.000 1.060 147 R CB 0.044 30.430 30.300 0.142 0.000 1.015 147 R HN 0.607 nan 8.270 nan 0.000 0.498 148 G N 0.177 109.045 108.800 0.113 0.000 2.176 148 G HA2 -0.221 3.739 3.960 0.000 0.000 0.232 148 G HA3 -0.221 3.739 3.960 0.000 0.000 0.232 148 G C 0.422 175.540 174.900 0.364 0.000 0.986 148 G CA -0.317 44.920 45.100 0.229 0.000 0.643 148 G HN 0.518 nan 8.290 nan 0.000 0.522 149 G N -0.872 108.165 108.800 0.394 0.000 2.634 149 G HA2 0.576 4.536 3.960 0.000 0.000 0.255 149 G HA3 0.576 4.536 3.960 0.000 0.000 0.255 149 G C 0.121 175.348 174.900 0.546 0.000 1.205 149 G CA 0.297 45.681 45.100 0.473 0.000 0.884 149 G HN 0.970 nan 8.290 nan 0.000 0.549 150 V N 1.389 121.553 119.914 0.417 0.000 2.532 150 V HA 0.369 4.489 4.120 0.000 0.000 0.295 150 V C -0.178 176.119 176.094 0.339 0.000 1.041 150 V CA -0.732 61.776 62.300 0.347 0.000 0.926 150 V CB 1.559 33.450 31.823 0.112 0.000 0.992 150 V HN 0.438 nan 8.190 nan 0.000 0.457 151 I N 3.211 123.959 120.570 0.296 0.000 2.378 151 I HA 0.512 4.682 4.170 0.000 0.000 0.291 151 I C 0.065 176.306 176.117 0.206 0.000 0.992 151 I CA -0.020 61.457 61.300 0.295 0.000 1.154 151 I CB 1.472 39.625 38.000 0.255 0.000 1.315 151 I HN 0.655 nan 8.210 nan 0.000 0.448 152 T N 7.186 121.862 114.554 0.203 0.000 2.893 152 T HA 0.773 5.123 4.350 0.000 0.000 0.293 152 T C -0.927 173.883 174.700 0.184 0.000 1.027 152 T CA -0.365 61.830 62.100 0.157 0.000 0.988 152 T CB 1.227 70.149 68.868 0.090 0.000 1.043 152 T HN 0.361 nan 8.240 nan 0.000 0.461 153 I N 3.911 124.572 120.570 0.151 0.000 2.499 153 I HA 0.414 4.584 4.170 0.000 0.000 0.288 153 I C 0.307 176.394 176.117 -0.050 0.000 1.048 153 I CA -0.801 60.559 61.300 0.100 0.000 1.062 153 I CB 2.333 40.400 38.000 0.112 0.000 1.238 153 I HN 0.741 nan 8.210 nan 0.000 0.426 154 S N 4.577 120.260 115.700 -0.029 0.000 2.747 154 S HA 0.618 5.088 4.470 0.000 0.000 0.300 154 S C -1.301 173.275 174.600 -0.040 0.000 1.121 154 S CA -0.603 57.529 58.200 -0.114 0.000 0.995 154 S CB 2.420 65.597 63.200 -0.038 0.000 1.113 154 S HN 0.656 nan 8.310 nan 0.000 0.547 155 W N 1.836 122.938 121.300 -0.330 0.000 2.525 155 W HA 0.307 4.967 4.660 -0.000 0.000 0.294 155 W C -1.733 174.597 176.519 -0.315 0.000 1.044 155 W CA -1.008 56.156 57.345 -0.303 0.000 1.169 155 W CB -0.122 29.005 29.460 -0.555 0.000 1.042 155 W HN 0.887 nan 8.180 nan 0.000 0.316 156 H N 2.713 121.930 119.070 0.245 0.000 3.092 156 H HA 0.283 4.839 4.556 0.000 0.000 0.263 156 H C 0.555 175.975 175.328 0.153 0.000 1.611 156 H CA 0.156 56.270 56.048 0.110 0.000 1.457 156 H CB 0.115 29.921 29.762 0.074 0.000 1.731 156 H HN -0.102 nan 8.280 nan 0.000 0.532 157 V N 3.833 123.780 119.914 0.056 0.000 2.585 157 V HA -0.060 4.060 4.120 0.000 0.000 0.296 157 V C 0.763 177.206 176.094 0.583 0.000 1.035 157 V CA 0.014 62.406 62.300 0.153 0.000 1.084 157 V CB -0.357 31.396 31.823 -0.116 0.000 0.953 157 V HN 0.509 nan 8.190 nan 0.000 0.483 158 F N 3.099 123.295 119.950 0.409 0.000 2.545 158 F HA 0.081 4.609 4.527 0.000 0.000 0.348 158 F C 1.234 177.329 175.800 0.491 0.000 1.163 158 F CA 0.157 58.423 58.000 0.443 0.000 1.331 158 F CB 0.268 39.418 39.000 0.251 0.000 1.138 158 F HN 0.486 nan 8.300 nan 0.000 0.602 159 N N 4.475 123.436 118.700 0.436 0.000 2.416 159 N HA 0.054 4.795 4.740 0.000 0.000 0.265 159 N C -1.705 173.773 175.510 -0.054 0.000 1.195 159 N CA -1.426 51.514 53.050 -0.182 0.000 0.943 159 N CB 1.063 39.444 38.487 -0.177 0.000 1.115 159 N HN 0.203 nan 8.380 nan 0.000 0.481 160 P HA -0.067 nan 4.420 nan 0.000 0.225 160 P C 1.315 178.568 177.300 -0.078 0.000 1.156 160 P CA 0.533 63.620 63.100 -0.022 0.000 0.787 160 P CB 0.586 32.191 31.700 -0.159 0.000 0.802 161 V N 1.004 120.822 119.914 -0.160 0.000 2.407 161 V HA -0.126 3.994 4.120 0.000 0.000 0.245 161 V C 2.699 178.769 176.094 -0.041 0.000 1.041 161 V CA 2.492 64.728 62.300 -0.106 0.000 1.040 161 V CB -1.165 30.580 31.823 -0.130 0.000 0.671 161 V HN 0.311 nan 8.190 nan 0.000 0.455 162 S N -0.939 114.746 115.700 -0.025 0.000 2.497 162 S HA 0.303 4.773 4.470 0.000 0.000 0.218 162 S C 1.722 176.370 174.600 0.079 0.000 1.023 162 S CA 0.831 59.048 58.200 0.028 0.000 0.913 162 S CB 0.899 64.121 63.200 0.037 0.000 0.800 162 S HN 1.091 nan 8.310 nan 0.000 0.505 163 G N 0.948 109.814 108.800 0.110 0.000 2.179 163 G HA2 -0.142 3.818 3.960 0.000 0.000 0.260 163 G HA3 -0.142 3.818 3.960 0.000 0.000 0.260 163 G C 0.556 175.631 174.900 0.291 0.000 0.977 163 G CA 0.105 45.314 45.100 0.182 0.000 0.641 163 G HN 1.063 nan 8.290 nan 0.000 0.533 164 G N 0.203 109.161 108.800 0.263 0.000 2.611 164 G HA2 0.514 4.474 3.960 0.000 0.000 0.273 164 G HA3 0.514 4.474 3.960 0.000 0.000 0.273 164 G C 0.488 175.653 174.900 0.441 0.000 1.305 164 G CA 0.395 45.689 45.100 0.324 0.000 1.010 164 G HN 1.046 nan 8.290 nan 0.000 0.509 165 N N -2.130 116.768 118.700 0.330 0.000 2.431 165 N HA 0.175 4.915 4.740 0.000 0.000 0.289 165 N C 1.212 176.887 175.510 0.275 0.000 1.277 165 N CA -0.031 53.054 53.050 0.057 0.000 0.972 165 N CB 0.301 38.830 38.487 0.070 0.000 1.143 165 N HN 0.187 nan 8.380 nan 0.000 0.578 166 S N -1.597 114.178 115.700 0.126 0.000 2.442 166 S HA -0.046 4.424 4.470 0.000 0.000 0.236 166 S C 0.740 175.320 174.600 -0.035 0.000 1.007 166 S CA 0.602 58.768 58.200 -0.057 0.000 0.965 166 S CB -0.411 62.379 63.200 -0.683 0.000 0.773 166 S HN 0.534 nan 8.310 nan 0.000 0.504 167 W N 1.602 123.050 121.300 0.247 0.000 3.256 167 W HA 0.239 4.899 4.660 -0.000 0.000 0.269 167 W C 0.387 176.979 176.519 0.121 0.000 1.310 167 W CA -0.575 56.886 57.345 0.192 0.000 1.673 167 W CB -0.176 29.379 29.460 0.158 0.000 1.115 167 W HN 0.204 nan 8.180 nan 0.000 0.686 168 D N 1.516 122.124 120.400 0.346 0.000 2.336 168 D HA 0.053 4.693 4.640 0.000 0.000 0.249 168 D C 0.503 176.893 176.300 0.151 0.000 1.213 168 D CA 0.381 54.511 54.000 0.216 0.000 0.870 168 D CB 1.035 41.959 40.800 0.207 0.000 1.076 168 D HN -0.009 nan 8.370 nan 0.000 0.483 169 K N 1.798 122.199 120.400 0.001 0.000 2.437 169 K HA 0.085 4.405 4.320 0.000 0.000 0.198 169 K C 0.332 176.854 176.600 -0.129 0.000 1.024 169 K CA -0.100 56.053 56.287 -0.224 0.000 1.148 169 K CB 0.288 32.433 32.500 -0.592 0.000 0.860 169 K HN 0.332 nan 8.250 nan 0.000 0.515 170 T N 4.100 118.640 114.554 -0.024 0.000 2.822 170 T HA 0.013 4.363 4.350 0.000 0.000 0.288 170 T C -2.416 172.279 174.700 -0.008 0.000 0.991 170 T CA -0.838 61.251 62.100 -0.017 0.000 1.176 170 T CB 0.228 69.078 68.868 -0.030 0.000 0.951 170 T HN -0.002 nan 8.240 nan 0.000 0.526 171 P HA 0.275 nan 4.420 nan 0.000 0.265 171 P C -0.121 177.178 177.300 -0.002 0.000 1.193 171 P CA -0.043 63.103 63.100 0.078 0.000 0.765 171 P CB 0.681 32.430 31.700 0.082 0.000 0.823 172 A N 2.317 125.150 122.820 0.023 0.000 2.334 172 A HA 0.076 4.396 4.320 0.000 0.000 0.184 172 A C 1.602 179.188 177.584 0.004 0.000 1.594 172 A CA 0.252 52.214 52.037 -0.126 0.000 1.162 172 A CB -0.548 18.100 19.000 -0.587 0.000 1.426 172 A HN 0.285 nan 8.150 nan 0.000 0.494 173 V N 0.240 120.270 119.914 0.194 0.000 2.295 173 V HA -0.276 3.844 4.120 0.000 0.000 0.246 173 V C 2.383 178.511 176.094 0.057 0.000 1.049 173 V CA 2.616 65.012 62.300 0.160 0.000 1.024 173 V CB -0.921 31.023 31.823 0.201 0.000 0.648 173 V HN 0.802 nan 8.190 nan 0.000 0.447 174 H N 0.438 119.507 119.070 -0.003 0.000 2.422 174 H HA -0.140 4.416 4.556 0.000 0.000 0.298 174 H C 2.264 177.549 175.328 -0.071 0.000 1.098 174 H CA 1.844 57.869 56.048 -0.038 0.000 1.315 174 H CB 0.135 29.883 29.762 -0.022 0.000 1.382 174 H HN 0.414 nan 8.280 nan 0.000 0.523 175 E N -0.229 119.942 120.200 -0.048 0.000 2.216 175 E HA -0.050 4.300 4.350 0.000 0.000 0.192 175 E C 2.210 178.715 176.600 -0.157 0.000 0.988 175 E CA 0.515 56.843 56.400 -0.119 0.000 0.834 175 E CB 0.202 29.854 29.700 -0.081 0.000 0.772 175 E HN 0.536 nan 8.360 nan 0.000 0.479 176 L N 1.188 122.324 121.223 -0.145 0.000 2.249 176 L HA 0.127 4.467 4.340 0.000 0.000 0.207 176 L C 1.646 178.442 176.870 -0.123 0.000 1.090 176 L CA -0.019 54.733 54.840 -0.147 0.000 0.802 176 L CB -0.205 41.777 42.059 -0.129 0.000 0.947 176 L HN 0.083 nan 8.230 nan 0.000 0.453 177 I N -2.068 118.376 120.570 -0.209 0.000 3.060 177 I HA 0.200 4.370 4.170 0.000 0.000 0.285 177 I C -2.132 173.622 176.117 -0.605 0.000 1.190 177 I CA -2.053 59.056 61.300 -0.319 0.000 1.363 177 I CB -0.438 37.403 38.000 -0.266 0.000 1.396 177 I HN -0.237 nan 8.210 nan 0.000 0.607 178 P HA 0.055 nan 4.420 nan 0.000 0.262 178 P C 0.707 177.641 177.300 -0.611 0.000 1.182 178 P CA 1.397 63.802 63.100 -1.159 0.000 0.761 178 P CB 0.575 31.869 31.700 -0.677 0.000 0.795 179 G N 1.858 110.347 108.800 -0.518 0.000 2.241 179 G HA2 -0.163 3.797 3.960 0.000 0.000 0.244 179 G HA3 -0.163 3.797 3.960 0.000 0.000 0.244 179 G C 0.604 175.339 174.900 -0.275 0.000 0.998 179 G CA -0.168 44.749 45.100 -0.306 0.000 0.621 179 G HN 0.889 nan 8.290 nan 0.000 0.519 180 G N -0.351 108.254 108.800 -0.324 0.000 2.476 180 G HA2 0.662 4.622 3.960 0.000 0.000 0.269 180 G HA3 0.662 4.622 3.960 0.000 0.000 0.269 180 G C 1.210 176.014 174.900 -0.161 0.000 1.195 180 G CA 0.769 45.708 45.100 -0.269 0.000 0.843 180 G HN 1.264 nan 8.290 nan 0.000 0.545 181 A N 1.430 124.173 122.820 -0.127 0.000 1.978 181 A HA -0.043 4.277 4.320 0.000 0.000 0.220 181 A C 2.133 179.663 177.584 -0.090 0.000 1.170 181 A CA 0.933 52.917 52.037 -0.088 0.000 0.636 181 A CB -0.104 18.856 19.000 -0.067 0.000 0.810 181 A HN 0.558 nan 8.150 nan 0.000 0.448 182 R N -1.571 118.862 120.500 -0.112 0.000 2.480 182 R HA 0.079 4.419 4.340 0.000 0.000 0.277 182 R C 1.165 177.366 176.300 -0.165 0.000 1.008 182 R CA 0.082 56.096 56.100 -0.143 0.000 1.090 182 R CB -0.234 29.963 30.300 -0.171 0.000 1.234 182 R HN 0.717 nan 8.270 nan 0.000 0.549 183 H N 0.901 119.821 119.070 -0.249 0.000 2.421 183 H HA -0.019 4.537 4.556 0.000 0.000 0.298 183 H C 1.802 176.959 175.328 -0.284 0.000 1.087 183 H CA 1.745 57.603 56.048 -0.318 0.000 1.330 183 H CB 0.287 29.844 29.762 -0.342 0.000 1.388 183 H HN 0.263 nan 8.280 nan 0.000 0.526 184 A N -0.960 121.709 122.820 -0.253 0.000 1.972 184 A HA -0.147 4.173 4.320 0.000 0.000 0.219 184 A C 2.457 179.881 177.584 -0.267 0.000 1.169 184 A CA 1.860 53.751 52.037 -0.244 0.000 0.635 184 A CB -0.803 18.123 19.000 -0.124 0.000 0.810 184 A HN 0.523 nan 8.150 nan 0.000 0.446 185 T N 0.015 114.388 114.554 -0.303 0.000 2.777 185 T HA -0.104 4.246 4.350 0.000 0.000 0.266 185 T C 1.817 176.192 174.700 -0.543 0.000 1.040 185 T CA 1.403 63.251 62.100 -0.419 0.000 1.141 185 T CB -0.324 68.247 68.868 -0.496 0.000 0.868 185 T HN 0.317 nan 8.240 nan 0.000 0.444 186 L N 1.411 122.355 121.223 -0.465 0.000 2.042 186 L HA -0.046 4.294 4.340 0.000 0.000 0.210 186 L C 2.169 178.899 176.870 -0.233 0.000 1.076 186 L CA 1.813 56.461 54.840 -0.319 0.000 0.749 186 L CB -0.527 41.362 42.059 -0.282 0.000 0.893 186 L HN 0.103 nan 8.230 nan 0.000 0.432 187 K N -0.674 119.483 120.400 -0.404 0.000 2.026 187 K HA -0.124 4.196 4.320 0.000 0.000 0.208 187 K C 2.079 178.652 176.600 -0.046 0.000 1.048 187 K CA 1.401 57.448 56.287 -0.401 0.000 0.929 187 K CB -0.434 31.835 32.500 -0.385 0.000 0.713 187 K HN 0.475 nan 8.250 nan 0.000 0.439 188 A N 0.873 123.686 122.820 -0.011 0.000 1.902 188 A HA -0.181 4.139 4.320 0.000 0.000 0.217 188 A C 1.918 179.679 177.584 0.294 0.000 1.181 188 A CA 1.301 53.415 52.037 0.128 0.000 0.623 188 A CB -0.695 18.362 19.000 0.094 0.000 0.818 188 A HN 0.219 nan 8.150 nan 0.000 0.443 189 Y N 0.100 120.439 120.300 0.066 0.000 2.097 189 Y HA -0.148 4.402 4.550 -0.000 0.000 0.282 189 Y C 2.280 178.342 175.900 0.270 0.000 1.152 189 Y CA 1.017 59.191 58.100 0.124 0.000 1.136 189 Y CB -0.999 37.469 38.460 0.014 0.000 0.975 189 Y HN 0.198 nan 8.280 nan 0.000 0.498 190 L N -0.494 120.970 121.223 0.402 0.000 2.141 190 L HA -0.207 4.133 4.340 0.000 0.000 0.209 190 L C 1.891 179.055 176.870 0.489 0.000 1.094 190 L CA 1.194 56.333 54.840 0.499 0.000 0.763 190 L CB -0.531 41.793 42.059 0.442 0.000 0.908 190 L HN 0.108 nan 8.230 nan 0.000 0.437 191 D N -0.340 120.300 120.400 0.399 0.000 2.178 191 D HA -0.164 4.476 4.640 0.000 0.000 0.201 191 D C 2.285 178.706 176.300 0.202 0.000 0.980 191 D CA 1.891 56.058 54.000 0.279 0.000 0.842 191 D CB -0.171 40.764 40.800 0.225 0.000 0.948 191 D HN 0.410 nan 8.370 nan 0.000 0.472 192 T N -1.497 113.205 114.554 0.248 0.000 2.867 192 T HA -0.172 4.178 4.350 0.000 0.000 0.268 192 T C 1.904 176.684 174.700 0.133 0.000 1.057 192 T CA 0.479 62.670 62.100 0.153 0.000 1.136 192 T CB -0.528 68.411 68.868 0.119 0.000 0.874 192 T HN 0.052 nan 8.240 nan 0.000 0.466 193 F N 2.294 122.270 119.950 0.043 0.000 2.163 193 F HA 0.148 4.675 4.527 0.000 0.000 0.297 193 F C 2.188 177.971 175.800 -0.029 0.000 1.094 193 F CA -0.050 57.889 58.000 -0.102 0.000 1.290 193 F CB -0.735 38.184 39.000 -0.135 0.000 1.017 193 F HN 0.011 nan 8.300 nan 0.000 0.483 194 V N 0.927 120.735 119.914 -0.177 0.000 2.282 194 V HA -0.360 3.760 4.120 0.000 0.000 0.249 194 V C 2.814 178.777 176.094 -0.219 0.000 1.057 194 V CA 2.075 64.204 62.300 -0.286 0.000 1.032 194 V CB -1.740 30.005 31.823 -0.130 0.000 0.645 194 V HN 0.473 nan 8.190 nan 0.000 0.447 195 A N -0.767 121.996 122.820 -0.095 0.000 1.898 195 A HA -0.218 4.102 4.320 0.000 0.000 0.216 195 A C 2.111 179.641 177.584 -0.090 0.000 1.181 195 A CA 1.910 53.903 52.037 -0.073 0.000 0.620 195 A CB -0.707 18.280 19.000 -0.023 0.000 0.819 195 A HN 0.537 nan 8.150 nan 0.000 0.442 196 F N 1.482 121.299 119.950 -0.221 0.000 2.126 196 F HA -0.229 4.298 4.527 0.000 0.000 0.299 196 F C 1.962 177.615 175.800 -0.245 0.000 1.096 196 F CA 2.085 59.951 58.000 -0.224 0.000 1.255 196 F CB -0.348 38.529 39.000 -0.206 0.000 0.997 196 F HN 0.343 nan 8.300 nan 0.000 0.479 197 N N 0.285 118.820 118.700 -0.275 0.000 2.223 197 N HA -0.191 4.549 4.740 0.000 0.000 0.185 197 N C 1.697 177.104 175.510 -0.172 0.000 1.016 197 N CA 1.383 54.228 53.050 -0.342 0.000 0.863 197 N CB -0.267 37.839 38.487 -0.635 0.000 0.983 197 N HN 0.221 nan 8.380 nan 0.000 0.429 198 E N -0.413 119.693 120.200 -0.157 0.000 2.153 198 E HA -0.029 4.321 4.350 0.000 0.000 0.194 198 E C 1.581 178.056 176.600 -0.208 0.000 0.988 198 E CA 0.925 57.269 56.400 -0.093 0.000 0.811 198 E CB -0.736 28.905 29.700 -0.099 0.000 0.746 198 E HN 0.490 nan 8.360 nan 0.000 0.466 199 G N 0.023 108.640 108.800 -0.306 0.000 2.776 199 G HA2 -0.041 3.919 3.960 0.000 0.000 0.209 199 G HA3 -0.041 3.919 3.960 0.000 0.000 0.209 199 G C 1.263 175.903 174.900 -0.433 0.000 1.145 199 G CA -0.024 44.850 45.100 -0.376 0.000 0.791 199 G HN 0.181 nan 8.290 nan 0.000 0.530 200 L N -0.188 120.811 121.223 -0.374 0.000 2.664 200 L HA 0.373 4.713 4.340 0.000 0.000 0.233 200 L C 1.537 178.233 176.870 -0.290 0.000 1.113 200 L CA -0.333 54.316 54.840 -0.319 0.000 0.896 200 L CB 0.241 42.151 42.059 -0.249 0.000 1.163 200 L HN 0.159 nan 8.230 nan 0.000 0.497 201 A N 1.226 123.819 122.820 -0.379 0.000 2.371 201 A HA 0.356 4.676 4.320 0.000 0.000 0.257 201 A C -0.358 177.023 177.584 -0.338 0.000 1.089 201 A CA -0.321 51.371 52.037 -0.575 0.000 0.794 201 A CB 0.172 18.701 19.000 -0.786 0.000 1.029 201 A HN 0.340 nan 8.150 nan 0.000 0.488 202 D N 0.157 120.391 120.400 -0.277 0.000 2.423 202 D HA 0.537 5.177 4.640 0.000 0.000 0.235 202 D C -1.355 174.884 176.300 -0.102 0.000 1.011 202 D CA -0.471 53.444 54.000 -0.143 0.000 0.963 202 D CB 1.740 42.498 40.800 -0.070 0.000 1.349 202 D HN 0.210 nan 8.370 nan 0.000 0.508 203 V N 1.429 121.309 119.914 -0.056 0.000 2.487 203 V HA 0.197 4.317 4.120 0.000 0.000 0.298 203 V C -0.283 175.828 176.094 0.027 0.000 1.028 203 V CA -0.782 61.508 62.300 -0.016 0.000 0.860 203 V CB 1.327 33.117 31.823 -0.056 0.000 0.991 203 V HN 0.732 nan 8.190 nan 0.000 0.427 204 D N 4.378 124.838 120.400 0.101 0.000 2.447 204 D HA 0.365 5.005 4.640 0.000 0.000 0.265 204 D C 1.234 177.553 176.300 0.031 0.000 1.250 204 D CA 0.039 54.079 54.000 0.066 0.000 1.046 204 D CB 1.077 41.947 40.800 0.116 0.000 1.095 204 D HN 0.478 nan 8.370 nan 0.000 0.555 205 A N -0.807 122.023 122.820 0.017 0.000 2.121 205 A HA -0.151 4.169 4.320 0.000 0.000 0.218 205 A C 1.809 179.400 177.584 0.010 0.000 1.154 205 A CA 1.179 53.219 52.037 0.006 0.000 0.679 205 A CB -0.604 18.396 19.000 -0.000 0.000 0.795 205 A HN 0.471 nan 8.150 nan 0.000 0.458 206 Q N -1.823 117.992 119.800 0.024 0.000 2.392 206 Q HA 0.334 4.674 4.340 0.000 0.000 0.203 206 Q C 1.185 177.190 176.000 0.009 0.000 0.917 206 Q CA 0.817 56.631 55.803 0.019 0.000 0.939 206 Q CB 0.379 29.135 28.738 0.029 0.000 1.063 206 Q HN 0.868 nan 8.270 nan 0.000 0.516 207 G N -1.710 107.095 108.800 0.009 0.000 2.159 207 G HA2 -0.300 3.660 3.960 0.000 0.000 0.227 207 G HA3 -0.300 3.660 3.960 0.000 0.000 0.227 207 G C 0.101 174.985 174.900 -0.027 0.000 0.986 207 G CA 0.040 45.133 45.100 -0.011 0.000 0.651 207 G HN 0.598 nan 8.290 nan 0.000 0.523 208 N N 0.338 119.027 118.700 -0.018 0.000 2.514 208 N HA 0.623 5.363 4.740 0.000 0.000 0.277 208 N C 0.150 175.556 175.510 -0.173 0.000 1.126 208 N CA 0.603 53.594 53.050 -0.099 0.000 0.978 208 N CB 0.698 nan 38.487 nan 0.000 1.106 208 N HN 0.591 nan 8.380 nan 0.000 0.461 209 K N 0.994 121.243 120.400 -0.250 0.000 2.174 209 K HA 0.265 4.585 4.320 0.000 0.000 0.275 209 K C -0.915 175.401 176.600 -0.473 0.000 1.015 209 K CA -0.309 55.806 56.287 -0.287 0.000 0.933 209 K CB 0.284 32.638 32.500 -0.243 0.000 1.025 209 K HN 0.777 nan 8.250 nan 0.000 0.463 210 H N 2.424 121.358 119.070 -0.227 0.000 2.690 210 H HA 0.293 4.849 4.556 0.000 0.000 0.368 210 H C -1.145 173.995 175.328 -0.312 0.000 1.150 210 H CA -0.570 55.403 56.048 -0.126 0.000 1.174 210 H CB 1.334 31.073 29.762 -0.037 0.000 1.684 210 H HN 0.520 nan 8.280 nan 0.000 0.538 211 Y N 0.077 120.363 120.300 -0.023 0.000 2.545 211 Y HA 0.267 4.817 4.550 0.000 0.000 0.348 211 Y C -2.233 173.430 175.900 -0.396 0.000 1.002 211 Y CA -2.463 55.530 58.100 -0.178 0.000 1.039 211 Y CB 1.746 40.087 38.460 -0.198 0.000 1.271 211 Y HN 0.427 nan 8.280 nan 0.000 0.467 212 P HA 0.124 nan 4.420 nan 0.000 0.267 212 P C -2.631 174.383 177.300 -0.477 0.000 1.205 212 P CA -1.138 61.283 63.100 -1.132 0.000 0.765 212 P CB 0.146 31.322 31.700 -0.873 0.000 0.828 213 P HA 0.155 nan 4.420 nan 0.000 0.267 213 P C -0.368 176.921 177.300 -0.017 0.000 1.200 213 P CA 0.571 63.627 63.100 -0.072 0.000 0.772 213 P CB 0.415 32.198 31.700 0.138 0.000 0.855 214 I N 2.778 123.362 120.570 0.023 0.000 2.499 214 I HA 0.319 4.489 4.170 0.000 0.000 0.288 214 I C 0.027 176.208 176.117 0.106 0.000 1.048 214 I CA -0.706 60.649 61.300 0.092 0.000 1.062 214 I CB 1.686 39.763 38.000 0.128 0.000 1.238 214 I HN 0.133 nan 8.210 nan 0.000 0.426 215 I N 6.306 126.964 120.570 0.146 0.000 2.311 215 I HA 0.091 4.261 4.170 0.000 0.000 0.297 215 I C -0.421 175.806 176.117 0.183 0.000 1.131 215 I CA -0.085 61.315 61.300 0.166 0.000 1.289 215 I CB -0.027 38.087 38.000 0.190 0.000 1.446 215 I HN 0.378 nan 8.210 nan 0.000 0.524 216 F N 7.261 127.174 119.950 -0.061 0.000 2.424 216 F HA 0.363 4.890 4.527 0.000 0.000 0.356 216 F C 0.613 176.393 175.800 -0.033 0.000 1.110 216 F CA -0.599 57.321 58.000 -0.134 0.000 1.161 216 F CB 0.485 39.305 39.000 -0.301 0.000 1.115 216 F HN 0.334 nan 8.300 nan 0.000 0.507 217 R N 8.229 128.462 120.500 -0.445 0.000 2.651 217 R HA 0.369 4.709 4.340 0.000 0.000 0.282 217 R C -2.859 173.148 176.300 -0.488 0.000 1.565 217 R CA -1.802 54.153 56.100 -0.241 0.000 1.661 217 R CB 0.484 30.783 30.300 -0.002 0.000 1.189 217 R HN 0.372 nan 8.270 nan 0.000 0.621 218 P HA 0.096 nan 4.420 nan 0.000 0.281 218 P C -0.844 176.141 177.300 -0.525 0.000 1.264 218 P CA -0.178 62.283 63.100 -1.065 0.000 0.824 218 P CB 0.453 31.203 31.700 -1.583 0.000 1.092 219 W N -0.300 120.635 121.300 -0.608 0.000 5.963 219 W HA -0.204 4.456 4.660 -0.000 0.000 0.400 219 W C 1.003 177.538 176.519 0.027 0.000 1.530 219 W CA -0.184 56.684 57.345 -0.795 0.000 1.004 219 W CB -2.737 26.430 29.460 -0.490 0.000 2.706 219 W HN 0.463 nan 8.180 nan 0.000 1.495 220 H N -0.157 119.035 119.070 0.203 0.000 2.607 220 H HA 0.326 4.882 4.556 -0.000 0.000 0.367 220 H C 0.977 176.640 175.328 0.557 0.000 1.181 220 H CA 0.276 56.534 56.048 0.350 0.000 1.402 220 H CB 0.597 30.469 29.762 0.184 0.000 1.474 220 H HN 0.454 nan 8.280 nan 0.000 0.596 221 E N 0.056 120.445 120.200 0.316 0.000 2.476 221 E HA -0.262 4.088 4.350 0.000 0.000 0.251 221 E C 0.876 177.321 176.600 -0.258 0.000 1.130 221 E CA 0.828 57.262 56.400 0.057 0.000 0.736 221 E CB -1.337 28.534 29.700 0.284 0.000 1.298 221 E HN 0.885 nan 8.360 nan 0.000 0.400 222 H N 0.311 119.283 119.070 -0.163 0.000 2.546 222 H HA -0.021 4.535 4.556 0.000 0.000 0.277 222 H C 1.475 176.560 175.328 -0.405 0.000 1.004 222 H CA 1.304 57.200 56.048 -0.253 0.000 1.231 222 H CB -0.003 29.480 29.762 -0.466 0.000 1.382 222 H HN 0.402 nan 8.280 nan 0.000 0.580 223 N N 1.635 119.779 118.700 -0.927 0.000 2.463 223 N HA 0.018 4.758 4.740 0.000 0.000 0.181 223 N C 1.031 176.094 175.510 -0.746 0.000 1.078 223 N CA 0.536 53.135 53.050 -0.752 0.000 0.902 223 N CB -0.406 37.669 38.487 -0.687 0.000 0.970 223 N HN 0.314 nan 8.380 nan 0.000 0.451 224 G N 0.668 108.881 108.800 -0.978 0.000 2.562 224 G HA2 0.214 4.174 3.960 0.000 0.000 0.275 224 G HA3 0.214 4.174 3.960 0.000 0.000 0.275 224 G C 0.004 174.184 174.900 -1.200 0.000 1.196 224 G CA -0.101 44.078 45.100 -1.534 0.000 0.908 224 G HN 0.348 nan 8.290 nan 0.000 0.524 225 D N -1.862 117.979 120.400 -0.932 0.000 2.501 225 D HA 0.011 4.651 4.640 0.000 0.000 0.224 225 D C 1.104 177.314 176.300 -0.150 0.000 1.202 225 D CA -0.385 53.358 54.000 -0.427 0.000 0.829 225 D CB -0.375 40.274 40.800 -0.251 0.000 1.023 225 D HN 0.645 nan 8.370 nan 0.000 0.499 226 W N -0.400 120.697 121.300 -0.338 0.000 2.942 226 W HA 0.434 5.094 4.660 -0.000 0.000 0.263 226 W C -0.284 175.887 176.519 -0.579 0.000 1.296 226 W CA -0.624 56.475 57.345 -0.409 0.000 1.504 226 W CB -0.337 28.833 29.460 -0.484 0.000 1.096 226 W HN -0.321 nan 8.180 nan 0.000 0.639 227 F N 1.594 121.127 119.950 -0.694 0.000 2.470 227 F HA 0.263 4.790 4.527 0.000 0.000 0.329 227 F C 1.573 176.854 175.800 -0.864 0.000 1.072 227 F CA -2.607 54.704 58.000 -1.148 0.000 0.989 227 F CB 0.242 37.872 39.000 -2.284 0.000 1.193 227 F HN 0.032 nan 8.300 nan 0.000 0.481 228 W N 0.547 121.577 121.300 -0.449 0.000 2.468 228 W HA -0.124 4.536 4.660 0.000 0.000 0.262 228 W C 0.743 177.285 176.519 0.037 0.000 1.241 228 W CA 0.585 57.822 57.345 -0.181 0.000 1.232 228 W CB -1.111 28.326 29.460 -0.037 0.000 1.124 228 W HN 0.805 nan 8.180 nan 0.000 0.597 229 W N 2.023 123.238 121.300 -0.141 0.000 3.353 229 W HA 0.636 5.296 4.660 -0.000 0.000 0.304 229 W C 0.694 177.241 176.519 0.047 0.000 1.273 229 W CA -0.670 56.643 57.345 -0.053 0.000 1.773 229 W CB -0.870 28.402 29.460 -0.315 0.000 1.095 229 W HN -0.170 nan 8.180 nan 0.000 0.676 230 G N 1.575 110.293 108.800 -0.138 0.000 2.528 230 G HA2 0.206 4.166 3.960 0.000 0.000 0.289 230 G HA3 0.206 4.166 3.960 0.000 0.000 0.289 230 G C -0.616 174.184 174.900 -0.167 0.000 1.192 230 G CA -1.057 43.906 45.100 -0.229 0.000 0.921 230 G HN 0.099 nan 8.290 nan 0.000 0.512 231 K N -0.383 119.840 120.400 -0.294 0.000 2.511 231 K HA 0.270 4.590 4.320 0.000 0.000 0.280 231 K C 1.366 177.674 176.600 -0.487 0.000 1.008 231 K CA 1.412 57.511 56.287 -0.313 0.000 1.050 231 K CB -0.043 32.174 32.500 -0.472 0.000 0.889 231 K HN 1.112 nan 8.250 nan 0.000 0.484 232 G N 3.518 112.074 108.800 -0.405 0.000 2.234 232 G HA2 -0.264 3.696 3.960 0.000 0.000 0.235 232 G HA3 -0.264 3.696 3.960 0.000 0.000 0.235 232 G C 0.450 175.039 174.900 -0.519 0.000 0.997 232 G CA 0.474 45.257 45.100 -0.529 0.000 0.623 232 G HN 0.871 nan 8.290 nan 0.000 0.514 233 H N 0.114 119.175 119.070 -0.015 0.000 3.241 233 H HA 0.689 5.245 4.556 0.000 0.000 0.260 233 H C 0.944 176.323 175.328 0.085 0.000 1.084 233 H CA 0.567 56.637 56.048 0.037 0.000 1.203 233 H CB 1.142 30.936 29.762 0.055 0.000 1.524 233 H HN 0.829 nan 8.280 nan 0.000 0.521 234 A N 1.174 124.079 122.820 0.141 0.000 2.488 234 A HA 0.512 4.832 4.320 0.000 0.000 0.298 234 A C -0.153 177.496 177.584 0.108 0.000 1.044 234 A CA -0.679 51.453 52.037 0.157 0.000 0.693 234 A CB 1.076 20.220 19.000 0.239 0.000 1.272 234 A HN 0.239 nan 8.150 nan 0.000 0.402 235 S N 0.797 116.549 115.700 0.086 0.000 2.584 235 S HA 0.157 4.627 4.470 0.000 0.000 0.270 235 S C 0.891 175.538 174.600 0.079 0.000 1.346 235 S CA 0.599 58.838 58.200 0.066 0.000 1.018 235 S CB 0.969 64.189 63.200 0.034 0.000 0.899 235 S HN 0.863 nan 8.310 nan 0.000 0.542 236 E N 0.896 121.118 120.200 0.037 0.000 2.085 236 E HA -0.200 4.150 4.350 0.000 0.000 0.194 236 E C 2.160 178.727 176.600 -0.055 0.000 0.994 236 E CA 1.525 57.856 56.400 -0.116 0.000 0.801 236 E CB -0.236 29.275 29.700 -0.314 0.000 0.743 236 E HN 0.747 nan 8.360 nan 0.000 0.453 237 Q N 0.097 119.879 119.800 -0.029 0.000 2.119 237 Q HA -0.147 4.193 4.340 0.000 0.000 0.201 237 Q C 1.719 177.710 176.000 -0.015 0.000 0.972 237 Q CA 1.607 57.392 55.803 -0.029 0.000 0.847 237 Q CB -0.373 28.354 28.738 -0.018 0.000 0.903 237 Q HN 0.492 nan 8.270 nan 0.000 0.433 238 D N -0.876 119.539 120.400 0.026 0.000 2.149 238 D HA -0.079 4.561 4.640 0.000 0.000 0.201 238 D C 1.521 177.811 176.300 -0.016 0.000 0.972 238 D CA 0.983 54.996 54.000 0.022 0.000 0.835 238 D CB -0.364 40.494 40.800 0.097 0.000 0.966 238 D HN 0.526 nan 8.370 nan 0.000 0.476 239 Y N 1.217 121.473 120.300 -0.073 0.000 2.181 239 Y HA -0.144 4.406 4.550 0.000 0.000 0.288 239 Y C 2.088 177.907 175.900 -0.133 0.000 1.146 239 Y CA 1.297 59.333 58.100 -0.106 0.000 1.164 239 Y CB -0.272 38.156 38.460 -0.053 0.000 0.982 239 Y HN -0.098 nan 8.280 nan 0.000 0.515 240 I N 0.108 120.636 120.570 -0.069 0.000 2.226 240 I HA -0.345 3.825 4.170 0.000 0.000 0.245 240 I C 2.654 178.635 176.117 -0.227 0.000 1.100 240 I CA 1.256 62.450 61.300 -0.175 0.000 1.374 240 I CB -0.700 37.215 38.000 -0.142 0.000 1.057 240 I HN 0.361 nan 8.210 nan 0.000 0.413 241 A N 0.546 123.262 122.820 -0.173 0.000 1.933 241 A HA -0.214 4.106 4.320 0.000 0.000 0.218 241 A C 2.240 179.736 177.584 -0.146 0.000 1.175 241 A CA 1.500 53.453 52.037 -0.141 0.000 0.628 241 A CB -0.718 18.211 19.000 -0.119 0.000 0.814 241 A HN 0.395 nan 8.150 nan 0.000 0.444 242 L N -1.113 119.950 121.223 -0.266 0.000 2.027 242 L HA -0.114 4.226 4.340 0.000 0.000 0.206 242 L C 2.279 178.956 176.870 -0.321 0.000 1.074 242 L CA 1.990 56.613 54.840 -0.362 0.000 0.745 242 L CB -0.647 40.994 42.059 -0.696 0.000 0.898 242 L HN 0.675 nan 8.230 nan 0.000 0.433 243 W N 0.989 121.931 121.300 -0.597 0.000 2.354 243 W HA -0.211 4.449 4.660 0.000 0.000 0.315 243 W C 2.545 178.879 176.519 -0.308 0.000 1.206 243 W CA 2.003 59.100 57.345 -0.414 0.000 1.290 243 W CB -0.287 28.862 29.460 -0.519 0.000 1.152 243 W HN 0.189 nan 8.180 nan 0.000 0.489 244 R N -0.805 119.598 120.500 -0.161 0.000 2.096 244 R HA -0.208 4.132 4.340 0.000 0.000 0.235 244 R C 2.307 178.532 176.300 -0.126 0.000 1.127 244 R CA 1.839 57.681 56.100 -0.429 0.000 0.968 244 R CB -1.230 28.691 30.300 -0.631 0.000 0.861 244 R HN 0.134 nan 8.270 nan 0.000 0.440 245 F N 1.703 121.616 119.950 -0.062 0.000 2.134 245 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 245 F C 2.091 177.955 175.800 0.106 0.000 1.097 245 F CA 1.656 59.709 58.000 0.089 0.000 1.264 245 F CB -0.409 38.630 39.000 0.064 0.000 1.001 245 F HN -0.121 nan 8.300 nan 0.000 0.479 246 T N 0.040 114.579 114.554 -0.024 0.000 2.684 246 T HA -0.180 4.170 4.350 0.000 0.000 0.267 246 T C 2.180 176.828 174.700 -0.086 0.000 1.036 246 T CA 1.765 63.861 62.100 -0.006 0.000 1.148 246 T CB -0.693 68.229 68.868 0.089 0.000 0.863 246 T HN 0.133 nan 8.240 nan 0.000 0.436 247 V N 1.077 120.863 119.914 -0.213 0.000 2.307 247 V HA -0.171 3.949 4.120 0.000 0.000 0.245 247 V C 2.471 178.458 176.094 -0.178 0.000 1.045 247 V CA 1.563 63.689 62.300 -0.291 0.000 1.024 247 V CB -0.663 30.955 31.823 -0.343 0.000 0.651 247 V HN 0.544 nan 8.190 nan 0.000 0.449 248 H N -1.482 117.534 119.070 -0.089 0.000 2.352 248 H HA -0.193 4.363 4.556 0.000 0.000 0.299 248 H C 2.166 177.395 175.328 -0.164 0.000 1.097 248 H CA 2.278 58.271 56.048 -0.092 0.000 1.311 248 H CB -0.360 29.376 29.762 -0.043 0.000 1.377 248 H HN 0.539 nan 8.280 nan 0.000 0.504 249 Y N 1.087 121.163 120.300 -0.374 0.000 2.163 249 Y HA -0.135 4.415 4.550 -0.000 0.000 0.288 249 Y C 2.570 178.377 175.900 -0.156 0.000 1.136 249 Y CA 1.121 58.987 58.100 -0.390 0.000 1.147 249 Y CB -0.479 37.566 38.460 -0.692 0.000 0.987 249 Y HN -0.004 nan 8.280 nan 0.000 0.509 250 L N -0.520 120.685 121.223 -0.029 0.000 2.044 250 L HA -0.141 4.199 4.340 0.000 0.000 0.205 250 L C 2.702 179.533 176.870 -0.066 0.000 1.075 250 L CA 1.569 56.381 54.840 -0.045 0.000 0.747 250 L CB -0.502 41.608 42.059 0.086 0.000 0.903 250 L HN 0.084 nan 8.230 nan 0.000 0.435 251 R N -0.166 120.334 120.500 -0.001 0.000 2.075 251 R HA -0.108 4.232 4.340 0.000 0.000 0.226 251 R C 1.525 177.798 176.300 -0.045 0.000 1.114 251 R CA 1.542 57.644 56.100 0.003 0.000 0.972 251 R CB 0.142 30.451 30.300 0.016 0.000 0.869 251 R HN 0.321 nan 8.270 nan 0.000 0.437 252 D N -0.661 119.713 120.400 -0.043 0.000 2.369 252 D HA -0.079 4.561 4.640 0.000 0.000 0.231 252 D C 1.554 177.805 176.300 -0.082 0.000 0.967 252 D CA 0.744 54.725 54.000 -0.032 0.000 0.905 252 D CB 0.040 40.865 40.800 0.041 0.000 1.044 252 D HN 0.292 nan 8.370 nan 0.000 0.487 253 E N 0.598 120.713 120.200 -0.141 0.000 2.060 253 E HA -0.058 4.292 4.350 0.000 0.000 0.189 253 E C 1.492 177.932 176.600 -0.267 0.000 0.974 253 E CA 0.779 57.059 56.400 -0.199 0.000 0.808 253 E CB 0.352 29.901 29.700 -0.252 0.000 0.768 253 E HN -0.149 nan 8.360 nan 0.000 0.453 254 K N 0.470 120.655 120.400 -0.358 0.000 2.379 254 K HA 0.072 4.392 4.320 0.000 0.000 0.194 254 K C 0.054 176.524 176.600 -0.216 0.000 1.031 254 K CA 0.278 56.372 56.287 -0.322 0.000 1.037 254 K CB 0.427 32.682 32.500 -0.409 0.000 0.824 254 K HN 0.099 nan 8.250 nan 0.000 0.516 255 K N 0.878 121.172 120.400 -0.176 0.000 3.117 255 K HA -0.179 4.141 4.320 0.000 0.000 0.269 255 K C -0.700 175.797 176.600 -0.170 0.000 1.098 255 K CA 0.169 56.373 56.287 -0.138 0.000 0.785 255 K CB -1.739 30.693 32.500 -0.113 0.000 1.242 255 K HN -0.024 nan 8.250 nan 0.000 0.491 256 L N 1.179 122.282 121.223 -0.201 0.000 2.410 256 L HA 0.031 4.371 4.340 0.000 0.000 0.273 256 L C 1.614 178.361 176.870 -0.206 0.000 1.152 256 L CA 0.782 55.458 54.840 -0.274 0.000 0.855 256 L CB 0.525 42.398 42.059 -0.310 0.000 1.129 256 L HN 0.081 nan 8.230 nan 0.000 0.463 257 R N 2.318 122.662 120.500 -0.261 0.000 2.508 257 R HA 0.185 4.525 4.340 0.000 0.000 0.300 257 R C 0.361 176.566 176.300 -0.158 0.000 0.970 257 R CA 0.084 56.087 56.100 -0.161 0.000 1.102 257 R CB 0.158 30.383 30.300 -0.126 0.000 1.246 257 R HN 0.747 nan 8.270 nan 0.000 0.539 258 N N 0.366 118.916 118.700 -0.251 0.000 2.275 258 N HA 0.081 4.821 4.740 0.000 0.000 0.236 258 N C -0.155 175.262 175.510 -0.156 0.000 1.154 258 N CA -0.087 52.845 53.050 -0.196 0.000 0.866 258 N CB 0.608 38.927 38.487 -0.280 0.000 1.093 258 N HN 0.040 nan 8.380 nan 0.000 0.515 259 L N 1.015 122.136 121.223 -0.170 0.000 2.325 259 L HA 0.596 4.936 4.340 0.000 0.000 0.278 259 L C -0.242 176.508 176.870 -0.200 0.000 1.023 259 L CA -0.863 53.830 54.840 -0.244 0.000 0.811 259 L CB 2.019 43.779 42.059 -0.499 0.000 1.249 259 L HN -0.098 nan 8.230 nan 0.000 0.431 260 I N 2.291 122.765 120.570 -0.159 0.000 2.418 260 I HA 0.291 4.461 4.170 0.000 0.000 0.287 260 I C -1.091 175.034 176.117 0.012 0.000 1.008 260 I CA -0.546 60.740 61.300 -0.024 0.000 1.104 260 I CB 1.555 39.606 38.000 0.085 0.000 1.264 260 I HN 0.406 nan 8.210 nan 0.000 0.438 261 Y N 4.904 125.334 120.300 0.218 0.000 2.350 261 Y HA 0.579 5.129 4.550 -0.000 0.000 0.340 261 Y C 0.561 176.703 175.900 0.403 0.000 1.006 261 Y CA -0.574 57.725 58.100 0.331 0.000 1.166 261 Y CB 1.401 40.077 38.460 0.361 0.000 1.168 261 Y HN 0.582 nan 8.280 nan 0.000 0.502 262 A N 4.150 127.283 122.820 0.522 0.000 2.303 262 A HA 0.494 4.814 4.320 0.000 0.000 0.320 262 A C -1.758 176.220 177.584 0.656 0.000 1.192 262 A CA -0.639 51.706 52.037 0.514 0.000 0.821 262 A CB 0.296 19.529 19.000 0.389 0.000 1.188 262 A HN 0.724 nan 8.150 nan 0.000 0.492 263 Y N 2.867 123.434 120.300 0.445 0.000 2.320 263 Y HA 0.489 5.039 4.550 -0.000 0.000 0.334 263 Y C 0.374 176.458 175.900 0.306 0.000 1.055 263 Y CA -0.084 58.193 58.100 0.294 0.000 1.143 263 Y CB 1.594 40.084 38.460 0.049 0.000 1.193 263 Y HN 0.672 nan 8.280 nan 0.000 0.477 264 S N 6.566 122.184 115.700 -0.137 0.000 2.440 264 S HA 0.432 4.902 4.470 0.000 0.000 0.142 264 S C -3.225 171.329 174.600 -0.078 0.000 1.578 264 S CA -1.359 56.840 58.200 -0.002 0.000 1.260 264 S CB 0.532 63.849 63.200 0.194 0.000 1.407 264 S HN 0.413 nan 8.310 nan 0.000 0.392 265 P HA 0.179 nan 4.420 nan 0.000 0.269 265 P C -0.548 176.697 177.300 -0.092 0.000 1.217 265 P CA 0.067 62.954 63.100 -0.356 0.000 0.783 265 P CB 0.448 31.808 31.700 -0.566 0.000 0.898 266 D N 0.999 121.340 120.400 -0.098 0.000 2.232 266 D HA 0.066 4.706 4.640 0.000 0.000 0.242 266 D C 1.158 177.460 176.300 0.004 0.000 1.093 266 D CA -0.365 53.672 54.000 0.061 0.000 0.845 266 D CB 0.900 41.829 40.800 0.215 0.000 1.124 266 D HN 0.175 nan 8.370 nan 0.000 0.467 267 R N 2.356 122.909 120.500 0.087 0.000 2.159 267 R HA -0.172 4.168 4.340 0.000 0.000 0.237 267 R C 1.686 177.954 176.300 -0.053 0.000 1.131 267 R CA 2.260 58.414 56.100 0.091 0.000 0.982 267 R CB -0.499 29.930 30.300 0.216 0.000 0.868 267 R HN 0.338 nan 8.270 nan 0.000 0.453 268 S N -0.892 114.730 115.700 -0.130 0.000 2.507 268 S HA 0.033 4.503 4.470 0.000 0.000 0.235 268 S C 1.186 175.492 174.600 -0.489 0.000 0.988 268 S CA 0.297 58.168 58.200 -0.548 0.000 0.944 268 S CB 0.007 62.845 63.200 -0.604 0.000 0.762 268 S HN 0.288 nan 8.310 nan 0.000 0.526 269 R N 0.402 120.736 120.500 -0.277 0.000 2.629 269 R HA 0.494 4.834 4.340 0.000 0.000 0.386 269 R C -0.644 175.494 176.300 -0.270 0.000 1.071 269 R CA -0.132 55.798 56.100 -0.284 0.000 1.104 269 R CB 0.034 30.161 30.300 -0.288 0.000 1.370 269 R HN 0.462 nan 8.270 nan 0.000 0.574 270 I N 1.176 121.611 120.570 -0.224 0.000 2.377 270 I HA 0.123 4.293 4.170 0.000 0.000 0.293 270 I C 0.088 176.138 176.117 -0.111 0.000 0.987 270 I CA -0.923 60.255 61.300 -0.203 0.000 1.185 270 I CB 1.757 39.593 38.000 -0.273 0.000 1.341 270 I HN -0.194 nan 8.210 nan 0.000 0.455 271 D N 6.793 127.139 120.400 -0.090 0.000 2.339 271 D HA 0.097 4.737 4.640 0.000 0.000 0.256 271 D C 0.880 177.220 176.300 0.067 0.000 1.214 271 D CA -0.145 53.842 54.000 -0.021 0.000 0.877 271 D CB 1.003 41.783 40.800 -0.034 0.000 1.111 271 D HN 0.330 nan 8.370 nan 0.000 0.478 272 M N 3.205 122.871 119.600 0.111 0.000 2.460 272 M HA -0.047 4.433 4.480 0.000 0.000 0.263 272 M C 1.676 178.057 176.300 0.136 0.000 1.071 272 M CA 0.570 55.979 55.300 0.182 0.000 1.096 272 M CB -1.002 31.688 32.600 0.150 0.000 1.408 272 M HN 0.540 nan 8.290 nan 0.000 0.463 273 A N -0.177 122.696 122.820 0.087 0.000 2.169 273 A HA -0.016 4.304 4.320 0.000 0.000 0.212 273 A C 1.236 178.862 177.584 0.070 0.000 1.153 273 A CA 0.695 52.771 52.037 0.064 0.000 0.756 273 A CB -0.407 18.617 19.000 0.039 0.000 0.813 273 A HN 0.638 nan 8.150 nan 0.000 0.471 274 N N -1.293 117.458 118.700 0.084 0.000 2.687 274 N HA 0.203 4.943 4.740 0.000 0.000 0.275 274 N C 0.026 175.599 175.510 0.106 0.000 1.789 274 N CA -0.290 52.806 53.050 0.077 0.000 0.806 274 N CB 0.138 38.644 38.487 0.032 0.000 1.256 274 N HN 0.168 nan 8.380 nan 0.000 0.500 275 F N 1.268 121.232 119.950 0.023 0.000 2.113 275 F HA -0.023 4.504 4.527 0.000 0.000 0.297 275 F C 2.266 178.111 175.800 0.074 0.000 1.103 275 F CA 1.595 59.619 58.000 0.041 0.000 1.248 275 F CB 0.207 39.221 39.000 0.024 0.000 0.999 275 F HN 0.390 nan 8.300 nan 0.000 0.475 276 E N 0.185 120.535 120.200 0.251 0.000 2.077 276 E HA -0.228 4.122 4.350 0.000 0.000 0.193 276 E C 2.252 178.899 176.600 0.078 0.000 0.989 276 E CA 1.074 57.578 56.400 0.172 0.000 0.800 276 E CB -0.316 29.465 29.700 0.134 0.000 0.746 276 E HN 0.468 nan 8.360 nan 0.000 0.452 277 A N 0.665 123.515 122.820 0.049 0.000 1.902 277 A HA -0.101 4.219 4.320 0.000 0.000 0.217 277 A C 2.405 179.995 177.584 0.010 0.000 1.181 277 A CA 1.761 53.817 52.037 0.031 0.000 0.623 277 A CB -1.142 17.873 19.000 0.025 0.000 0.818 277 A HN 0.455 nan 8.150 nan 0.000 0.443 278 G N -2.049 106.715 108.800 -0.059 0.000 2.402 278 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 278 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 278 G C 1.551 176.364 174.900 -0.143 0.000 1.162 278 G CA 1.160 46.182 45.100 -0.131 0.000 0.777 278 G HN 0.562 nan 8.290 nan 0.000 0.539 279 Y N 0.845 120.956 120.300 -0.315 0.000 2.224 279 Y HA 0.066 4.616 4.550 0.000 0.000 0.289 279 Y C 2.206 178.140 175.900 0.057 0.000 1.146 279 Y CA 1.209 59.168 58.100 -0.235 0.000 1.182 279 Y CB 0.023 38.292 38.460 -0.319 0.000 0.983 279 Y HN 0.083 nan 8.280 nan 0.000 0.524 280 L N -0.268 121.011 121.223 0.093 0.000 2.611 280 L HA -0.002 4.338 4.340 0.000 0.000 0.229 280 L C -0.093 176.852 176.870 0.125 0.000 1.137 280 L CA -0.348 54.542 54.840 0.082 0.000 0.901 280 L CB -0.570 41.495 42.059 0.010 0.000 1.098 280 L HN 0.149 nan 8.230 nan 0.000 0.456 281 Y N 1.480 121.783 120.300 0.005 0.000 2.729 281 Y HA 0.217 4.767 4.550 -0.000 0.000 0.331 281 Y C 1.378 177.360 175.900 0.136 0.000 1.208 281 Y CA 0.631 58.729 58.100 -0.004 0.000 1.521 281 Y CB 0.334 38.718 38.460 -0.127 0.000 1.233 281 Y HN 0.254 nan 8.280 nan 0.000 0.539 282 G N 4.108 112.617 108.800 -0.484 0.000 2.148 282 G HA2 -0.385 3.575 3.960 0.000 0.000 0.254 282 G HA3 -0.385 3.575 3.960 0.000 0.000 0.254 282 G C -0.229 174.689 174.900 0.031 0.000 0.981 282 G CA 0.120 45.079 45.100 -0.235 0.000 0.670 282 G HN 0.869 nan 8.290 nan 0.000 0.528 283 Y N 2.182 122.398 120.300 -0.141 0.000 2.544 283 Y HA 0.428 4.978 4.550 0.000 0.000 0.330 283 Y C -0.551 175.120 175.900 -0.382 0.000 1.136 283 Y CA -1.074 56.772 58.100 -0.425 0.000 1.417 283 Y CB 1.233 39.448 38.460 -0.409 0.000 1.229 283 Y HN 0.055 nan 8.280 nan 0.000 0.532 284 P HA 0.232 nan 4.420 nan 0.000 0.251 284 P C -0.225 176.737 177.300 -0.563 0.000 1.223 284 P CA 1.056 63.697 63.100 -0.766 0.000 0.796 284 P CB 0.517 31.646 31.700 -0.951 0.000 1.068 285 G N 0.841 109.128 108.800 -0.854 0.000 2.525 285 G HA2 -0.124 3.836 3.960 0.000 0.000 0.685 285 G HA3 -0.124 3.836 3.960 0.000 0.000 0.685 285 G C -0.238 174.557 174.900 -0.175 0.000 1.285 285 G CA -0.395 44.571 45.100 -0.224 0.000 0.849 285 G HN -0.140 nan 8.290 nan 0.000 0.653 286 D N 0.359 120.816 120.400 0.095 0.000 2.263 286 D HA 0.024 4.664 4.640 0.000 0.000 0.208 286 D C 2.496 178.787 176.300 -0.016 0.000 0.971 286 D CA 1.703 55.774 54.000 0.118 0.000 0.867 286 D CB -0.124 40.760 40.800 0.140 0.000 0.929 286 D HN 0.931 nan 8.370 nan 0.000 0.492 287 A N -0.730 122.000 122.820 -0.150 0.000 2.235 287 A HA -0.036 4.284 4.320 0.000 0.000 0.208 287 A C 0.623 177.823 177.584 -0.639 0.000 1.172 287 A CA 0.386 52.185 52.037 -0.398 0.000 0.786 287 A CB -0.358 18.324 19.000 -0.530 0.000 0.804 287 A HN 0.246 nan 8.150 nan 0.000 0.479 288 Y N -2.054 118.175 120.300 -0.118 0.000 2.563 288 Y HA 0.377 4.927 4.550 -0.000 0.000 0.250 288 Y C -0.082 175.867 175.900 0.083 0.000 1.126 288 Y CA -0.383 57.672 58.100 -0.076 0.000 1.231 288 Y CB 0.903 39.328 38.460 -0.058 0.000 1.288 288 Y HN -0.012 nan 8.280 nan 0.000 0.537 289 V N 0.504 120.506 119.914 0.146 0.000 2.686 289 V HA 0.264 4.384 4.120 0.000 0.000 0.306 289 V C -0.472 175.781 176.094 0.264 0.000 1.065 289 V CA -0.725 61.730 62.300 0.258 0.000 0.894 289 V CB 2.367 34.263 31.823 0.121 0.000 1.004 289 V HN 0.075 nan 8.190 nan 0.000 0.424 290 D N 2.458 123.059 120.400 0.336 0.000 2.463 290 D HA 0.315 4.955 4.640 0.000 0.000 0.237 290 D C 0.302 176.852 176.300 0.417 0.000 1.013 290 D CA 0.877 55.038 54.000 0.269 0.000 0.910 290 D CB 1.233 42.080 40.800 0.079 0.000 1.080 290 D HN 0.372 nan 8.370 nan 0.000 0.498 291 I N 2.275 123.103 120.570 0.430 0.000 2.389 291 I HA 0.166 4.336 4.170 0.000 0.000 0.288 291 I C -0.313 176.055 176.117 0.419 0.000 0.999 291 I CA -0.587 60.964 61.300 0.418 0.000 1.129 291 I CB 2.589 40.843 38.000 0.422 0.000 1.288 291 I HN -0.253 nan 8.210 nan 0.000 0.444 292 I N 6.286 127.072 120.570 0.360 0.000 2.243 292 I HA 0.224 4.394 4.170 0.000 0.000 0.297 292 I C 0.889 177.223 176.117 0.361 0.000 1.161 292 I CA 0.347 61.898 61.300 0.418 0.000 1.298 292 I CB -0.048 38.112 38.000 0.266 0.000 1.475 292 I HN 0.595 nan 8.210 nan 0.000 0.561 293 G N 5.756 114.820 108.800 0.440 0.000 2.531 293 G HA2 0.667 4.627 3.960 0.000 0.000 0.313 293 G HA3 0.667 4.627 3.960 0.000 0.000 0.313 293 G C -1.308 173.810 174.900 0.363 0.000 1.238 293 G CA -0.394 44.887 45.100 0.301 0.000 0.994 293 G HN 0.381 nan 8.290 nan 0.000 0.493 294 L N -0.466 120.903 121.223 0.244 0.000 2.611 294 L HA 0.437 4.777 4.340 0.000 0.000 0.260 294 L C -1.986 174.980 176.870 0.161 0.000 0.924 294 L CA -0.662 54.328 54.840 0.250 0.000 0.901 294 L CB 2.490 44.718 42.059 0.283 0.000 1.369 294 L HN 0.375 nan 8.230 nan 0.000 0.415 295 D N 3.385 123.880 120.400 0.160 0.000 2.329 295 D HA 0.438 5.078 4.640 0.000 0.000 0.232 295 D C -0.703 175.673 176.300 0.126 0.000 1.088 295 D CA 0.278 54.353 54.000 0.125 0.000 0.835 295 D CB 1.182 42.122 40.800 0.233 0.000 1.078 295 D HN 0.379 nan 8.370 nan 0.000 0.495 296 N N 2.704 121.409 118.700 0.010 0.000 2.648 296 N HA 0.075 4.815 4.740 0.000 0.000 0.261 296 N C -0.827 174.700 175.510 0.028 0.000 1.138 296 N CA -0.346 52.767 53.050 0.106 0.000 0.804 296 N CB 0.169 38.742 38.487 0.143 0.000 1.237 296 N HN 0.256 nan 8.380 nan 0.000 0.532 297 Y N 0.112 120.551 120.300 0.231 0.000 2.478 297 Y HA 0.153 4.703 4.550 0.000 0.000 0.261 297 Y C 1.821 177.911 175.900 0.316 0.000 1.127 297 Y CA -0.148 58.105 58.100 0.254 0.000 1.288 297 Y CB 0.252 38.866 38.460 0.256 0.000 1.084 297 Y HN 0.569 nan 8.280 nan 0.000 0.530 298 W N 1.476 122.906 121.300 0.218 0.000 2.379 298 W HA -0.177 4.483 4.660 -0.000 0.000 0.307 298 W C 0.382 176.982 176.519 0.136 0.000 1.200 298 W CA 1.605 59.027 57.345 0.129 0.000 1.297 298 W CB 0.044 29.532 29.460 0.045 0.000 1.140 298 W HN 0.057 nan 8.180 nan 0.000 0.507 299 D N 0.531 121.057 120.400 0.210 0.000 2.328 299 D HA -0.030 4.610 4.640 0.000 0.000 0.226 299 D C 1.097 177.437 176.300 0.068 0.000 1.066 299 D CA 0.634 54.687 54.000 0.088 0.000 0.861 299 D CB 0.124 41.009 40.800 0.142 0.000 0.912 299 D HN 0.130 nan 8.370 nan 0.000 0.521 300 V N -3.672 116.314 119.914 0.119 0.000 2.915 300 V HA 0.626 4.746 4.120 0.000 0.000 0.364 300 V C 0.996 177.195 176.094 0.174 0.000 1.354 300 V CA -0.118 62.303 62.300 0.202 0.000 1.213 300 V CB 0.315 32.342 31.823 0.339 0.000 1.268 300 V HN 0.080 nan 8.190 nan 0.000 0.557 301 G N 0.255 109.075 108.800 0.034 0.000 2.141 301 G HA2 -0.229 3.731 3.960 0.000 0.000 0.195 301 G HA3 -0.229 3.731 3.960 0.000 0.000 0.195 301 G C 0.109 174.960 174.900 -0.081 0.000 1.012 301 G CA 0.143 45.219 45.100 -0.041 0.000 0.696 301 G HN 0.930 nan 8.290 nan 0.000 0.508 302 H N 1.556 120.526 119.070 -0.166 0.000 3.094 302 H HA 0.066 4.622 4.556 0.000 0.000 0.320 302 H C 1.876 177.059 175.328 -0.242 0.000 1.000 302 H CA 1.221 57.172 56.048 -0.162 0.000 1.413 302 H CB 0.698 30.392 29.762 -0.113 0.000 1.405 302 H HN 0.704 nan 8.280 nan 0.000 0.586 303 E N 3.480 123.486 120.200 -0.323 0.000 2.209 303 E HA -0.151 4.199 4.350 0.000 0.000 0.196 303 E C 1.354 177.943 176.600 -0.018 0.000 0.993 303 E CA 1.145 57.441 56.400 -0.174 0.000 0.819 303 E CB 0.009 29.575 29.700 -0.225 0.000 0.745 303 E HN 0.550 nan 8.360 nan 0.000 0.477 304 A N 1.143 124.112 122.820 0.248 0.000 2.218 304 A HA 0.021 4.341 4.320 0.000 0.000 0.209 304 A C 0.912 178.492 177.584 -0.006 0.000 1.168 304 A CA -0.106 52.054 52.037 0.204 0.000 0.804 304 A CB -0.133 19.107 19.000 0.399 0.000 0.834 304 A HN 0.136 nan 8.150 nan 0.000 0.482 305 N N 0.985 119.437 118.700 -0.413 0.000 2.406 305 N HA 0.121 4.861 4.740 0.000 0.000 0.251 305 N C 1.007 176.340 175.510 -0.293 0.000 1.069 305 N CA 0.766 53.375 53.050 -0.734 0.000 0.947 305 N CB 1.106 38.715 38.487 -1.464 0.000 1.111 305 N HN 0.232 nan 8.380 nan 0.000 0.497 306 T N 0.273 114.756 114.554 -0.119 0.000 3.100 306 T HA 0.273 4.623 4.350 0.000 0.000 0.253 306 T C 0.860 175.527 174.700 -0.055 0.000 1.118 306 T CA -0.215 61.850 62.100 -0.059 0.000 1.058 306 T CB -0.072 68.795 68.868 -0.002 0.000 0.953 306 T HN 0.469 nan 8.240 nan 0.000 0.515 307 A N 2.443 125.219 122.820 -0.074 0.000 2.483 307 A HA 0.521 4.841 4.320 0.000 0.000 0.238 307 A C 0.940 178.489 177.584 -0.058 0.000 1.070 307 A CA -0.177 51.834 52.037 -0.043 0.000 0.770 307 A CB -0.062 18.921 19.000 -0.029 0.000 1.008 307 A HN 0.736 nan 8.150 nan 0.000 0.497 308 S N 1.371 117.052 115.700 -0.032 0.000 2.584 308 S HA 0.384 4.854 4.470 0.000 0.000 0.270 308 S C 1.366 175.945 174.600 -0.035 0.000 1.346 308 S CA -0.092 58.089 58.200 -0.031 0.000 1.018 308 S CB 0.864 64.053 63.200 -0.017 0.000 0.899 308 S HN 1.754 nan 8.310 nan 0.000 0.542 309 A N 1.448 124.248 122.820 -0.032 0.000 1.917 309 A HA -0.157 4.163 4.320 0.000 0.000 0.219 309 A C 1.818 179.389 177.584 -0.021 0.000 1.182 309 A CA 1.969 53.989 52.037 -0.029 0.000 0.633 309 A CB -1.080 17.907 19.000 -0.022 0.000 0.819 309 A HN 0.903 nan 8.150 nan 0.000 0.448 310 D N -0.599 119.792 120.400 -0.015 0.000 2.149 310 D HA -0.084 4.556 4.640 0.000 0.000 0.201 310 D C 1.925 178.222 176.300 -0.005 0.000 0.972 310 D CA 1.292 55.286 54.000 -0.010 0.000 0.835 310 D CB -0.370 40.426 40.800 -0.007 0.000 0.966 310 D HN 0.668 nan 8.370 nan 0.000 0.476 311 E N 0.602 120.800 120.200 -0.004 0.000 2.106 311 E HA -0.147 4.203 4.350 0.000 0.000 0.192 311 E C 2.158 178.764 176.600 0.010 0.000 0.984 311 E CA 0.676 57.080 56.400 0.006 0.000 0.806 311 E CB 0.006 29.712 29.700 0.009 0.000 0.750 311 E HN 0.360 nan 8.360 nan 0.000 0.458 312 Q N 0.701 120.497 119.800 -0.007 0.000 2.079 312 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 312 Q C 2.054 178.058 176.000 0.008 0.000 0.974 312 Q CA 1.100 56.898 55.803 -0.008 0.000 0.840 312 Q CB -0.053 28.659 28.738 -0.045 0.000 0.898 312 Q HN 0.160 nan 8.270 nan 0.000 0.430 313 K N 0.523 120.920 120.400 -0.004 0.000 2.057 313 K HA -0.135 4.185 4.320 0.000 0.000 0.207 313 K C 2.106 178.707 176.600 0.002 0.000 1.049 313 K CA 1.240 57.523 56.287 -0.006 0.000 0.931 313 K CB -0.190 32.301 32.500 -0.015 0.000 0.714 313 K HN 0.133 nan 8.250 nan 0.000 0.440 314 A N 1.375 124.198 122.820 0.005 0.000 1.933 314 A HA -0.098 4.222 4.320 0.000 0.000 0.218 314 A C 2.341 179.932 177.584 0.011 0.000 1.175 314 A CA 1.794 53.834 52.037 0.005 0.000 0.628 314 A CB -0.615 18.388 19.000 0.006 0.000 0.814 314 A HN 0.339 nan 8.150 nan 0.000 0.444 315 A N -0.562 122.277 122.820 0.032 0.000 1.930 315 A HA 0.046 4.366 4.320 0.000 0.000 0.217 315 A C 2.095 179.711 177.584 0.053 0.000 1.175 315 A CA 1.589 53.661 52.037 0.058 0.000 0.627 315 A CB -0.567 18.499 19.000 0.110 0.000 0.815 315 A HN 0.643 nan 8.150 nan 0.000 0.443 316 L N 0.000 121.254 121.223 0.050 0.000 2.012 316 L HA -0.129 4.211 4.340 0.000 0.000 0.210 316 L C 2.430 179.305 176.870 0.009 0.000 1.073 316 L CA 2.912 57.781 54.840 0.048 0.000 0.748 316 L CB -1.232 40.852 42.059 0.041 0.000 0.891 316 L HN 0.368 nan 8.230 nan 0.000 0.431 317 T N 0.035 114.586 114.554 -0.005 0.000 2.684 317 T HA -0.174 4.176 4.350 0.000 0.000 0.267 317 T C 1.896 176.558 174.700 -0.064 0.000 1.036 317 T CA 1.488 63.572 62.100 -0.025 0.000 1.148 317 T CB -0.630 68.226 68.868 -0.020 0.000 0.863 317 T HN 0.536 nan 8.240 nan 0.000 0.436 318 A N 1.822 124.601 122.820 -0.069 0.000 1.930 318 A HA -0.095 4.225 4.320 0.000 0.000 0.217 318 A C 2.609 180.037 177.584 -0.261 0.000 1.175 318 A CA 2.127 54.088 52.037 -0.127 0.000 0.627 318 A CB -0.908 18.043 19.000 -0.082 0.000 0.815 318 A HN 0.605 nan 8.150 nan 0.000 0.443 319 S N 0.026 115.600 115.700 -0.209 0.000 2.368 319 S HA -0.083 4.387 4.470 0.000 0.000 0.224 319 S C 1.884 176.281 174.600 -0.338 0.000 1.029 319 S CA 1.482 59.478 58.200 -0.340 0.000 0.988 319 S CB -0.675 62.548 63.200 0.039 0.000 0.838 319 S HN 0.446 nan 8.310 nan 0.000 0.462 320 L N 1.092 122.221 121.223 -0.156 0.000 2.179 320 L HA 0.068 4.408 4.340 0.000 0.000 0.208 320 L C 2.885 179.667 176.870 -0.147 0.000 1.096 320 L CA 1.313 56.089 54.840 -0.107 0.000 0.779 320 L CB -0.474 41.561 42.059 -0.039 0.000 0.922 320 L HN 0.384 nan 8.230 nan 0.000 0.443 321 K N 0.456 120.755 120.400 -0.167 0.000 2.026 321 K HA -0.228 4.092 4.320 0.000 0.000 0.208 321 K C 2.085 178.564 176.600 -0.200 0.000 1.048 321 K CA 1.616 57.814 56.287 -0.149 0.000 0.929 321 K CB 0.019 32.442 32.500 -0.129 0.000 0.713 321 K HN 0.339 nan 8.250 nan 0.000 0.439 322 Q N 0.270 119.858 119.800 -0.353 0.000 2.172 322 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 322 Q C 2.111 177.929 176.000 -0.302 0.000 0.964 322 Q CA 0.833 56.398 55.803 -0.397 0.000 0.855 322 Q CB -0.018 28.283 28.738 -0.728 0.000 0.918 322 Q HN 0.233 nan 8.270 nan 0.000 0.444 323 L N 0.069 121.099 121.223 -0.322 0.000 2.017 323 L HA -0.162 4.178 4.340 0.000 0.000 0.208 323 L C 2.072 178.856 176.870 -0.143 0.000 1.073 323 L CA 1.458 56.182 54.840 -0.194 0.000 0.745 323 L CB -0.395 41.603 42.059 -0.102 0.000 0.894 323 L HN -0.010 nan 8.230 nan 0.000 0.432 324 V N -0.638 119.208 119.914 -0.113 0.000 2.427 324 V HA -0.294 3.826 4.120 0.000 0.000 0.248 324 V C 2.520 178.581 176.094 -0.055 0.000 1.051 324 V CA 1.839 64.097 62.300 -0.070 0.000 1.048 324 V CB -0.511 31.278 31.823 -0.058 0.000 0.666 324 V HN 0.560 nan 8.190 nan 0.000 0.456 325 Q N -0.555 119.202 119.800 -0.071 0.000 2.084 325 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 325 Q C 2.236 178.212 176.000 -0.040 0.000 0.978 325 Q CA 1.757 57.532 55.803 -0.047 0.000 0.844 325 Q CB -0.206 28.499 28.738 -0.055 0.000 0.898 325 Q HN 0.582 nan 8.270 nan 0.000 0.426 326 I N 0.491 121.021 120.570 -0.066 0.000 2.179 326 I HA -0.277 3.893 4.170 0.000 0.000 0.242 326 I C 2.431 178.524 176.117 -0.039 0.000 1.088 326 I CA 0.976 62.235 61.300 -0.069 0.000 1.357 326 I CB -0.415 37.500 38.000 -0.141 0.000 1.051 326 I HN 0.161 nan 8.210 nan 0.000 0.409 327 A N 0.603 123.405 122.820 -0.030 0.000 1.908 327 A HA -0.267 4.053 4.320 0.000 0.000 0.218 327 A C 2.431 180.035 177.584 0.034 0.000 1.181 327 A CA 1.881 53.932 52.037 0.024 0.000 0.627 327 A CB -0.685 18.331 19.000 0.027 0.000 0.818 327 A HN 0.338 nan 8.150 nan 0.000 0.445 328 R N 0.159 120.669 120.500 0.017 0.000 2.073 328 R HA -0.145 4.195 4.340 0.000 0.000 0.234 328 R C 2.566 178.887 176.300 0.035 0.000 1.134 328 R CA 1.962 58.081 56.100 0.032 0.000 0.952 328 R CB -0.297 30.019 30.300 0.027 0.000 0.850 328 R HN 0.686 nan 8.270 nan 0.000 0.433 329 S N 0.051 115.763 115.700 0.021 0.000 2.419 329 S HA -0.106 4.364 4.470 0.000 0.000 0.233 329 S C 1.516 176.136 174.600 0.033 0.000 1.016 329 S CA 1.077 59.290 58.200 0.021 0.000 0.974 329 S CB -0.009 63.195 63.200 0.006 0.000 0.786 329 S HN 0.336 nan 8.310 nan 0.000 0.492 330 K N 0.475 120.900 120.400 0.042 0.000 2.374 330 K HA 0.303 4.623 4.320 0.000 0.000 0.196 330 K C 1.014 177.671 176.600 0.096 0.000 1.023 330 K CA 0.324 56.652 56.287 0.068 0.000 1.103 330 K CB 0.099 32.643 32.500 0.073 0.000 0.848 330 K HN 0.500 nan 8.250 nan 0.000 0.528 331 G N 2.556 111.409 108.800 0.088 0.000 2.221 331 G HA2 -0.251 3.709 3.960 0.000 0.000 0.265 331 G HA3 -0.251 3.709 3.960 0.000 0.000 0.265 331 G C -0.104 174.885 174.900 0.149 0.000 1.041 331 G CA 0.477 45.640 45.100 0.105 0.000 0.807 331 G HN 0.071 nan 8.290 nan 0.000 0.502 332 K N -0.805 119.685 120.400 0.150 0.000 2.450 332 K HA 0.794 5.114 4.320 0.000 0.000 0.248 332 K C 0.596 177.272 176.600 0.127 0.000 1.056 332 K CA -1.002 55.414 56.287 0.216 0.000 0.974 332 K CB 1.089 33.733 32.500 0.241 0.000 1.334 332 K HN 0.208 nan 8.250 nan 0.000 0.516 333 I N 0.777 121.443 120.570 0.160 0.000 2.474 333 I HA 0.359 4.529 4.170 0.000 0.000 0.294 333 I C -0.309 175.867 176.117 0.099 0.000 1.005 333 I CA -1.054 60.279 61.300 0.055 0.000 1.113 333 I CB 2.008 40.002 38.000 -0.011 0.000 1.289 333 I HN 0.521 nan 8.210 nan 0.000 0.436 334 A N 4.668 127.501 122.820 0.022 0.000 2.295 334 A HA 0.962 5.282 4.320 0.000 0.000 0.318 334 A C -0.505 177.033 177.584 -0.076 0.000 1.134 334 A CA -0.358 51.684 52.037 0.009 0.000 0.827 334 A CB 1.315 20.303 19.000 -0.019 0.000 1.136 334 A HN 0.887 nan 8.150 nan 0.000 0.493 335 A N 0.400 123.146 122.820 -0.123 0.000 2.604 335 A HA 0.572 4.892 4.320 0.000 0.000 0.295 335 A C -1.506 175.954 177.584 -0.206 0.000 1.067 335 A CA -0.486 51.334 52.037 -0.363 0.000 0.683 335 A CB 1.032 19.404 19.000 -1.046 0.000 1.281 335 A HN 1.613 nan 8.150 nan 0.000 0.407 336 L N 2.818 123.929 121.223 -0.188 0.000 2.328 336 L HA 0.419 4.759 4.340 0.000 0.000 0.280 336 L C 1.419 178.282 176.870 -0.011 0.000 1.111 336 L CA 0.851 55.672 54.840 -0.033 0.000 0.909 336 L CB 0.117 42.198 42.059 0.038 0.000 1.277 336 L HN 0.852 nan 8.230 nan 0.000 0.433 337 T N 0.813 115.389 114.554 0.037 0.000 3.067 337 T HA 0.484 4.834 4.350 0.000 0.000 0.261 337 T C 0.635 175.439 174.700 0.173 0.000 1.110 337 T CA 0.423 62.612 62.100 0.148 0.000 1.113 337 T CB 0.041 69.023 68.868 0.191 0.000 0.917 337 T HN 0.655 nan 8.240 nan 0.000 0.499 338 A N -0.187 122.675 122.820 0.069 0.000 2.513 338 A HA 0.719 5.039 4.320 0.000 0.000 0.296 338 A C -0.410 176.934 177.584 -0.400 0.000 1.052 338 A CA -0.463 51.554 52.037 -0.034 0.000 0.714 338 A CB 1.695 20.715 19.000 0.033 0.000 1.279 338 A HN 0.259 nan 8.150 nan 0.000 0.397 339 T N -0.022 114.236 114.554 -0.493 0.000 2.661 339 T HA 0.857 5.207 4.350 0.000 0.000 0.305 339 T C -0.320 174.261 174.700 -0.199 0.000 1.441 339 T CA 0.780 62.503 62.100 -0.628 0.000 0.999 339 T CB 1.254 70.051 68.868 -0.118 0.000 1.650 339 T HN 2.847 nan 8.240 nan 0.000 0.489 340 G N 1.505 110.378 108.800 0.121 0.000 2.340 340 G HA2 0.259 4.219 3.960 0.000 0.000 0.527 340 G HA3 0.259 4.219 3.960 0.000 0.000 0.527 340 G C -1.710 173.356 174.900 0.277 0.000 1.381 340 G CA -0.431 44.868 45.100 0.331 0.000 1.001 340 G HN 0.897 nan 8.290 nan 0.000 0.626 341 N N 0.348 118.846 118.700 -0.337 0.000 2.511 341 N HA 0.377 5.117 4.740 0.000 0.000 0.249 341 N C -0.057 175.101 175.510 -0.586 0.000 0.971 341 N CA -0.681 52.044 53.050 -0.542 0.000 0.938 341 N CB 0.968 38.733 38.487 -1.202 0.000 1.131 341 N HN 0.645 nan 8.380 nan 0.000 0.505 342 N N 2.804 121.163 118.700 -0.568 0.000 2.447 342 N HA 0.030 4.770 4.740 0.000 0.000 0.263 342 N C -0.032 174.936 175.510 -0.902 0.000 1.226 342 N CA 0.702 53.109 53.050 -1.072 0.000 0.906 342 N CB 0.098 38.141 38.487 -0.740 0.000 1.060 342 N HN 0.697 nan 8.380 nan 0.000 0.468 343 R N 2.060 121.783 120.500 -1.294 0.000 3.954 343 R HA -0.195 4.145 4.340 0.000 0.000 0.422 343 R C -0.032 175.788 176.300 -0.801 0.000 1.091 343 R CA 0.718 55.931 56.100 -1.478 0.000 1.168 343 R CB -2.225 27.604 30.300 -0.785 0.000 1.752 343 R HN 0.695 nan 8.270 nan 0.000 0.547 344 L N 0.288 121.129 121.223 -0.637 0.000 3.795 344 L HA -0.244 4.096 4.340 0.000 0.000 0.489 344 L C 1.412 178.154 176.870 -0.213 0.000 1.259 344 L CA 1.176 55.792 54.840 -0.373 0.000 0.765 344 L CB -1.349 40.653 42.059 -0.095 0.000 1.519 344 L HN 0.547 nan 8.230 nan 0.000 0.842 345 T N -4.017 110.388 114.554 -0.247 0.000 3.081 345 T HA 0.322 4.672 4.350 0.000 0.000 0.250 345 T C 0.652 175.298 174.700 -0.089 0.000 1.100 345 T CA -0.091 61.924 62.100 -0.141 0.000 1.038 345 T CB 0.167 68.941 68.868 -0.157 0.000 0.962 345 T HN 0.350 nan 8.240 nan 0.000 0.516 346 I N 2.712 123.227 120.570 -0.092 0.000 2.315 346 I HA 0.287 4.457 4.170 0.000 0.000 0.291 346 I C -0.058 176.087 176.117 0.047 0.000 1.006 346 I CA -0.882 60.416 61.300 -0.004 0.000 1.265 346 I CB 1.033 39.074 38.000 0.069 0.000 1.387 346 I HN 0.070 nan 8.210 nan 0.000 0.475 347 D N 6.430 126.854 120.400 0.040 0.000 2.493 347 D HA -0.055 4.585 4.640 0.000 0.000 0.240 347 D C 0.459 176.805 176.300 0.077 0.000 1.142 347 D CA 0.679 54.713 54.000 0.057 0.000 0.872 347 D CB 0.381 41.204 40.800 0.039 0.000 1.173 347 D HN 0.467 nan 8.370 nan 0.000 0.467 348 N N 2.823 121.590 118.700 0.111 0.000 2.727 348 N HA -0.290 4.450 4.740 0.000 0.000 0.249 348 N C 0.515 176.075 175.510 0.084 0.000 1.048 348 N CA 0.560 53.687 53.050 0.128 0.000 0.714 348 N CB -1.558 36.981 38.487 0.086 0.000 0.959 348 N HN 0.503 nan 8.380 nan 0.000 0.544 349 F N -0.551 119.348 119.950 -0.086 0.000 2.120 349 F HA -0.194 4.333 4.527 0.000 0.000 0.300 349 F C 1.888 177.521 175.800 -0.279 0.000 1.095 349 F CA 1.867 59.701 58.000 -0.277 0.000 1.249 349 F CB -0.292 38.382 39.000 -0.544 0.000 0.995 349 F HN 0.273 nan 8.300 nan 0.000 0.480 350 W N 0.563 121.825 121.300 -0.063 0.000 2.378 350 W HA -0.134 4.526 4.660 0.000 0.000 0.313 350 W C 2.936 179.413 176.519 -0.069 0.000 1.197 350 W CA 2.299 59.532 57.345 -0.186 0.000 1.304 350 W CB -1.260 28.188 29.460 -0.020 0.000 1.148 350 W HN 0.086 nan 8.180 nan 0.000 0.494 351 T N -2.409 112.293 114.554 0.247 0.000 2.896 351 T HA -0.041 4.309 4.350 0.000 0.000 0.263 351 T C 1.429 176.161 174.700 0.053 0.000 1.050 351 T CA 1.356 63.572 62.100 0.192 0.000 1.140 351 T CB -0.369 68.600 68.868 0.168 0.000 0.877 351 T HN 0.173 nan 8.240 nan 0.000 0.457 352 E N 0.318 120.503 120.200 -0.025 0.000 2.190 352 E HA 0.116 4.466 4.350 0.000 0.000 0.191 352 E C 2.322 178.846 176.600 -0.127 0.000 0.978 352 E CA 0.243 56.610 56.400 -0.054 0.000 0.839 352 E CB 0.248 29.929 29.700 -0.033 0.000 0.787 352 E HN 0.215 nan 8.360 nan 0.000 0.473 353 R N -0.301 120.019 120.500 -0.300 0.000 2.307 353 R HA 0.168 4.508 4.340 0.000 0.000 0.200 353 R C 1.537 177.587 176.300 -0.416 0.000 0.893 353 R CA 0.161 56.042 56.100 -0.365 0.000 1.042 353 R CB 0.288 30.330 30.300 -0.429 0.000 1.059 353 R HN 0.128 nan 8.270 nan 0.000 0.530 354 L N -0.502 120.444 121.223 -0.461 0.000 2.670 354 L HA 0.193 4.533 4.340 0.000 0.000 0.177 354 L C 1.776 178.682 176.870 0.060 0.000 1.181 354 L CA 0.775 55.493 54.840 -0.204 0.000 0.856 354 L CB -0.847 41.049 42.059 -0.272 0.000 1.205 354 L HN -0.027 nan 8.230 nan 0.000 0.506 355 L N 0.232 121.577 121.223 0.204 0.000 2.046 355 L HA 0.021 4.361 4.340 0.000 0.000 0.208 355 L C 2.179 179.112 176.870 0.104 0.000 1.077 355 L CA 2.279 57.266 54.840 0.245 0.000 0.747 355 L CB -1.318 40.940 42.059 0.331 0.000 0.896 355 L HN 0.372 nan 8.230 nan 0.000 0.432 356 G N -0.419 108.416 108.800 0.059 0.000 2.459 356 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 356 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 356 G C -0.694 174.215 174.900 0.014 0.000 1.183 356 G CA 0.937 46.053 45.100 0.025 0.000 0.776 356 G HN 0.390 nan 8.290 nan 0.000 0.552 357 P HA 0.066 nan 4.420 nan 0.000 0.221 357 P C 1.804 179.112 177.300 0.014 0.000 1.150 357 P CA 0.504 63.605 63.100 0.002 0.000 0.800 357 P CB 0.016 31.711 31.700 -0.008 0.000 0.787 358 I N -0.330 120.261 120.570 0.035 0.000 2.252 358 I HA -0.200 3.970 4.170 0.000 0.000 0.245 358 I C 2.129 178.262 176.117 0.026 0.000 1.102 358 I CA 1.894 63.219 61.300 0.042 0.000 1.385 358 I CB -0.665 37.385 38.000 0.084 0.000 1.064 358 I HN 0.042 nan 8.210 nan 0.000 0.414 359 S N 0.852 116.567 115.700 0.026 0.000 2.527 359 S HA 0.131 4.601 4.470 0.000 0.000 0.222 359 S C 1.979 176.581 174.600 0.003 0.000 0.985 359 S CA 0.409 58.616 58.200 0.011 0.000 0.921 359 S CB -0.093 63.112 63.200 0.009 0.000 0.772 359 S HN 0.341 nan 8.310 nan 0.000 0.529 360 A N 1.064 123.886 122.820 0.003 0.000 2.119 360 A HA 0.104 4.424 4.320 0.000 0.000 0.217 360 A C 0.898 178.478 177.584 -0.007 0.000 1.153 360 A CA 0.902 52.937 52.037 -0.003 0.000 0.692 360 A CB -0.152 18.845 19.000 -0.004 0.000 0.799 360 A HN 0.594 nan 8.150 nan 0.000 0.458 361 D N -1.919 118.477 120.400 -0.007 0.000 2.936 361 D HA 0.511 5.151 4.640 0.000 0.000 0.238 361 D C 0.566 176.863 176.300 -0.006 0.000 1.248 361 D CA 0.250 54.243 54.000 -0.010 0.000 0.903 361 D CB 1.973 42.761 40.800 -0.020 0.000 1.544 361 D HN -0.023 nan 8.370 nan 0.000 0.543 362 A N 3.599 126.418 122.820 -0.001 0.000 2.066 362 A HA -0.101 4.219 4.320 0.000 0.000 0.218 362 A C 1.394 178.990 177.584 0.019 0.000 1.157 362 A CA 1.160 53.204 52.037 0.012 0.000 0.670 362 A CB 0.037 19.046 19.000 0.014 0.000 0.804 362 A HN 0.575 nan 8.150 nan 0.000 0.453 363 D N 0.346 120.748 120.400 0.002 0.000 2.110 363 D HA 0.005 4.645 4.640 0.000 0.000 0.202 363 D C 2.296 178.584 176.300 -0.020 0.000 0.975 363 D CA 1.487 55.484 54.000 -0.005 0.000 0.839 363 D CB -0.604 40.181 40.800 -0.025 0.000 0.996 363 D HN 0.368 nan 8.370 nan 0.000 0.464 364 A N 1.211 124.014 122.820 -0.029 0.000 1.940 364 A HA -0.187 4.133 4.320 0.000 0.000 0.219 364 A C 2.235 179.811 177.584 -0.013 0.000 1.176 364 A CA 2.353 54.371 52.037 -0.031 0.000 0.631 364 A CB -0.660 18.323 19.000 -0.029 0.000 0.814 364 A HN 0.322 nan 8.150 nan 0.000 0.446 365 S N -0.827 114.872 115.700 -0.003 0.000 2.555 365 S HA -0.045 4.425 4.470 0.000 0.000 0.230 365 S C 1.373 175.969 174.600 -0.007 0.000 0.978 365 S CA 1.034 59.237 58.200 0.005 0.000 0.934 365 S CB -0.198 63.007 63.200 0.008 0.000 0.766 365 S HN 0.671 nan 8.310 nan 0.000 0.533 366 E N 1.099 121.285 120.200 -0.023 0.000 2.511 366 E HA 0.115 4.465 4.350 0.000 0.000 0.196 366 E C 0.596 177.133 176.600 -0.105 0.000 1.066 366 E CA -0.185 56.167 56.400 -0.080 0.000 0.871 366 E CB -0.250 29.415 29.700 -0.059 0.000 0.863 366 E HN 0.860 nan 8.360 nan 0.000 0.520 367 I N -2.682 117.854 120.570 -0.057 0.000 2.813 367 I HA 0.070 4.240 4.170 0.000 0.000 0.287 367 I C 1.046 177.142 176.117 -0.035 0.000 1.196 367 I CA -0.028 61.238 61.300 -0.057 0.000 1.421 367 I CB 1.277 39.251 38.000 -0.044 0.000 1.365 367 I HN -0.207 nan 8.210 nan 0.000 0.591 368 A N 4.698 127.499 122.820 -0.032 0.000 1.984 368 A HA 0.211 4.532 4.320 0.000 0.000 0.214 368 A C 0.547 178.274 177.584 0.238 0.000 1.173 368 A CA 0.861 52.950 52.037 0.086 0.000 0.673 368 A CB -0.283 18.809 19.000 0.154 0.000 0.830 368 A HN 0.925 nan 8.150 nan 0.000 0.453 369 Y N -4.635 115.722 120.300 0.094 0.000 2.656 369 Y HA 0.659 5.209 4.550 0.000 0.000 0.334 369 Y C -1.225 174.762 175.900 0.145 0.000 1.179 369 Y CA -1.586 56.586 58.100 0.120 0.000 1.050 369 Y CB 1.098 39.616 38.460 0.098 0.000 1.308 369 Y HN 0.181 nan 8.280 nan 0.000 0.456 370 V N 4.026 124.163 119.914 0.372 0.000 2.623 370 V HA 0.617 4.738 4.120 0.000 0.000 0.304 370 V C -1.468 174.810 176.094 0.307 0.000 1.054 370 V CA -0.785 61.702 62.300 0.312 0.000 0.882 370 V CB 1.710 33.763 31.823 0.384 0.000 1.002 370 V HN 0.984 nan 8.190 nan 0.000 0.424 371 M N 7.599 127.347 119.600 0.247 0.000 2.311 371 M HA 0.721 5.201 4.480 0.000 0.000 0.325 371 M C -1.015 175.391 176.300 0.178 0.000 1.061 371 M CA -0.682 54.693 55.300 0.124 0.000 0.957 371 M CB 1.779 34.475 32.600 0.161 0.000 1.646 371 M HN 0.730 nan 8.290 nan 0.000 0.434 372 V N 2.634 122.667 119.914 0.199 0.000 2.834 372 V HA 0.570 4.690 4.120 0.000 0.000 0.313 372 V C -0.382 175.914 176.094 0.335 0.000 1.060 372 V CA -0.707 61.799 62.300 0.344 0.000 0.989 372 V CB 1.676 33.867 31.823 0.613 0.000 1.041 372 V HN 1.037 nan 8.190 nan 0.000 0.459 373 W N 3.228 124.482 121.300 -0.076 0.000 1.916 373 W HA 0.416 5.076 4.660 0.000 0.000 0.403 373 W C 0.859 177.480 176.519 0.170 0.000 1.711 373 W CA -0.604 56.628 57.345 -0.189 0.000 1.879 373 W CB 1.131 30.185 29.460 -0.678 0.000 1.359 373 W HN 0.927 nan 8.180 nan 0.000 0.718 374 R N 2.114 122.448 120.500 -0.276 0.000 2.615 374 R HA 0.134 4.474 4.340 0.000 0.000 0.270 374 R C -0.834 175.686 176.300 0.368 0.000 1.081 374 R CA -0.238 55.740 56.100 -0.203 0.000 1.154 374 R CB 0.193 30.232 30.300 -0.435 0.000 1.063 374 R HN 0.266 nan 8.270 nan 0.000 0.519 375 N N 0.812 119.699 118.700 0.310 0.000 2.949 375 N HA 0.204 4.944 4.740 0.000 0.000 0.243 375 N C -0.836 174.864 175.510 0.318 0.000 1.113 375 N CA -0.116 53.164 53.050 0.382 0.000 0.980 375 N CB 1.396 40.086 38.487 0.337 0.000 1.256 375 N HN 0.724 nan 8.380 nan 0.000 0.508 376 A N 1.621 124.590 122.820 0.248 0.000 2.540 376 A HA -0.028 4.292 4.320 0.000 0.000 0.239 376 A C 0.776 178.268 177.584 -0.153 0.000 1.061 376 A CA -0.105 51.936 52.037 0.008 0.000 0.758 376 A CB 0.049 19.056 19.000 0.012 0.000 0.991 376 A HN 0.621 nan 8.150 nan 0.000 0.502 377 N N 2.169 120.632 118.700 -0.394 0.000 2.420 377 N HA 0.044 4.784 4.740 0.000 0.000 0.262 377 N C 0.794 176.148 175.510 -0.259 0.000 1.144 377 N CA -0.440 52.392 53.050 -0.362 0.000 0.952 377 N CB 0.616 38.836 38.487 -0.446 0.000 1.081 377 N HN 0.612 nan 8.380 nan 0.000 0.480 378 L N 5.924 127.002 121.223 -0.242 0.000 2.027 378 L HA -0.021 4.319 4.340 0.000 0.000 0.206 378 L C 2.281 179.082 176.870 -0.115 0.000 1.074 378 L CA 1.794 56.534 54.840 -0.167 0.000 0.745 378 L CB -0.927 41.016 42.059 -0.192 0.000 0.898 378 L HN 0.728 nan 8.230 nan 0.000 0.433 379 A N -0.858 121.899 122.820 -0.105 0.000 2.125 379 A HA -0.215 4.105 4.320 0.000 0.000 0.219 379 A C 2.478 180.019 177.584 -0.071 0.000 1.156 379 A CA 1.825 53.825 52.037 -0.062 0.000 0.671 379 A CB -0.530 18.447 19.000 -0.038 0.000 0.794 379 A HN 0.551 nan 8.150 nan 0.000 0.459 380 R N -1.154 119.281 120.500 -0.108 0.000 2.191 380 R HA 0.135 4.475 4.340 0.000 0.000 0.196 380 R C 1.412 177.648 176.300 -0.107 0.000 0.991 380 R CA 0.801 56.834 56.100 -0.111 0.000 1.075 380 R CB 0.134 30.340 30.300 -0.157 0.000 1.040 380 R HN 0.456 nan 8.270 nan 0.000 0.526 381 E N -0.176 119.950 120.200 -0.124 0.000 2.473 381 E HA 0.080 4.430 4.350 0.000 0.000 0.204 381 E C 0.274 176.829 176.600 -0.076 0.000 0.994 381 E CA 0.664 57.001 56.400 -0.105 0.000 0.945 381 E CB 1.302 30.925 29.700 -0.129 0.000 0.990 381 E HN 0.367 nan 8.360 nan 0.000 0.493 382 K N 0.637 120.996 120.400 -0.068 0.000 3.553 382 K HA -0.174 4.146 4.320 0.000 0.000 0.303 382 K C 0.253 176.826 176.600 -0.045 0.000 1.327 382 K CA 1.208 57.465 56.287 -0.050 0.000 0.983 382 K CB -2.739 29.735 32.500 -0.044 0.000 1.275 382 K HN 0.449 nan 8.250 nan 0.000 0.453 383 S N -0.788 114.883 115.700 -0.049 0.000 2.543 383 S HA 0.564 5.034 4.470 0.000 0.000 0.271 383 S C -0.819 173.764 174.600 -0.029 0.000 1.148 383 S CA -0.224 57.951 58.200 -0.041 0.000 0.914 383 S CB 1.915 65.084 63.200 -0.053 0.000 1.096 383 S HN 0.425 nan 8.310 nan 0.000 0.471 384 E N 1.797 121.993 120.200 -0.006 0.000 2.406 384 E HA 0.071 4.421 4.350 0.000 0.000 0.258 384 E C -0.332 176.254 176.600 -0.023 0.000 1.043 384 E CA 0.377 56.808 56.400 0.051 0.000 0.929 384 E CB 0.492 30.262 29.700 0.117 0.000 0.969 384 E HN 0.578 nan 8.360 nan 0.000 0.462 385 Q N 4.463 124.289 119.800 0.044 0.000 2.275 385 Q HA 0.402 4.742 4.340 0.000 0.000 0.258 385 Q C -1.794 174.274 176.000 0.113 0.000 0.960 385 Q CA -0.629 55.139 55.803 -0.058 0.000 0.801 385 Q CB 0.728 29.490 28.738 0.041 0.000 1.302 385 Q HN 0.489 nan 8.270 nan 0.000 0.433 386 F N 0.815 120.622 119.950 -0.238 0.000 2.703 386 F HA 0.561 5.088 4.527 0.000 0.000 0.308 386 F C -1.585 174.013 175.800 -0.336 0.000 1.126 386 F CA -0.908 57.056 58.000 -0.059 0.000 0.959 386 F CB 0.832 39.888 39.000 0.094 0.000 1.297 386 F HN 0.336 nan 8.300 nan 0.000 0.441 387 F N 1.115 121.291 119.950 0.378 0.000 2.831 387 F HA 0.672 5.199 4.527 -0.000 0.000 0.334 387 F C 0.815 176.833 175.800 0.363 0.000 1.071 387 F CA 0.120 58.277 58.000 0.262 0.000 1.172 387 F CB 0.951 40.159 39.000 0.346 0.000 1.054 387 F HN 0.781 nan 8.300 nan 0.000 0.572 388 A N 1.395 124.475 122.820 0.434 0.000 2.337 388 A HA 0.755 5.075 4.320 0.000 0.000 0.331 388 A C -2.544 175.031 177.584 -0.015 0.000 1.137 388 A CA -1.796 50.254 52.037 0.022 0.000 0.807 388 A CB 0.833 19.537 19.000 -0.493 0.000 1.250 388 A HN -0.168 nan 8.150 nan 0.000 0.468 389 P HA 0.552 nan 4.420 nan 0.000 0.279 389 P C -1.038 176.121 177.300 -0.236 0.000 1.282 389 P CA -0.009 62.894 63.100 -0.329 0.000 0.788 389 P CB 0.476 31.980 31.700 -0.326 0.000 1.139 390 F N -4.147 115.731 119.950 -0.120 0.000 2.640 390 F HA 0.731 5.258 4.527 0.000 0.000 0.324 390 F C -2.920 172.880 175.800 -0.000 0.000 1.077 390 F CA -3.622 54.354 58.000 -0.039 0.000 0.965 390 F CB -0.580 38.410 39.000 -0.017 0.000 1.351 390 F HN -0.003 nan 8.300 nan 0.000 0.487 391 P HA 0.240 nan 4.420 nan 0.000 0.263 391 P C 0.694 178.080 177.300 0.144 0.000 1.195 391 P CA 1.757 64.937 63.100 0.135 0.000 0.762 391 P CB 0.625 32.400 31.700 0.124 0.000 0.799 392 G N 1.310 110.134 108.800 0.040 0.000 2.217 392 G HA2 -0.234 3.726 3.960 0.000 0.000 0.246 392 G HA3 -0.234 3.726 3.960 0.000 0.000 0.246 392 G C 0.320 175.196 174.900 -0.040 0.000 0.990 392 G CA -0.365 44.756 45.100 0.034 0.000 0.627 392 G HN 0.622 nan 8.290 nan 0.000 0.522 393 Q N 0.742 120.389 119.800 -0.254 0.000 2.392 393 Q HA 0.575 4.915 4.340 0.000 0.000 0.262 393 Q C 1.810 177.721 176.000 -0.148 0.000 1.003 393 Q CA 0.682 56.238 55.803 -0.413 0.000 0.888 393 Q CB 1.094 29.185 28.738 -1.078 0.000 1.260 393 Q HN 0.720 nan 8.270 nan 0.000 0.435 394 A N 2.835 125.620 122.820 -0.058 0.000 1.978 394 A HA -0.171 4.149 4.320 0.000 0.000 0.220 394 A C 1.638 179.257 177.584 0.057 0.000 1.170 394 A CA 2.194 54.239 52.037 0.014 0.000 0.636 394 A CB -0.571 18.447 19.000 0.030 0.000 0.810 394 A HN 0.837 nan 8.150 nan 0.000 0.448 395 T N -3.637 110.971 114.554 0.090 0.000 3.144 395 T HA 0.508 4.858 4.350 0.000 0.000 0.249 395 T C 1.532 176.380 174.700 0.247 0.000 1.089 395 T CA 0.889 63.129 62.100 0.233 0.000 0.989 395 T CB 0.060 69.158 68.868 0.382 0.000 0.992 395 T HN 0.471 nan 8.240 nan 0.000 0.540 396 A N 2.426 125.305 122.820 0.099 0.000 1.883 396 A HA -0.128 4.192 4.320 0.000 0.000 0.217 396 A C 2.163 179.825 177.584 0.130 0.000 1.186 396 A CA 1.814 53.899 52.037 0.079 0.000 0.624 396 A CB -0.792 18.210 19.000 0.003 0.000 0.822 396 A HN 0.475 nan 8.150 nan 0.000 0.444 397 D N -0.632 119.834 120.400 0.109 0.000 2.144 397 D HA -0.110 4.530 4.640 0.000 0.000 0.200 397 D C 1.573 177.952 176.300 0.131 0.000 0.978 397 D CA 1.541 55.599 54.000 0.096 0.000 0.833 397 D CB -0.393 40.451 40.800 0.074 0.000 0.961 397 D HN 0.545 nan 8.370 nan 0.000 0.470 398 D N -1.010 119.512 120.400 0.204 0.000 2.178 398 D HA -0.144 4.496 4.640 0.000 0.000 0.202 398 D C 1.685 178.167 176.300 0.304 0.000 0.974 398 D CA 0.375 54.538 54.000 0.273 0.000 0.841 398 D CB -0.100 40.913 40.800 0.354 0.000 0.953 398 D HN 0.050 nan 8.370 nan 0.000 0.478 399 F N 1.273 121.221 119.950 -0.003 0.000 2.186 399 F HA 0.034 4.561 4.527 -0.000 0.000 0.299 399 F C 1.914 177.623 175.800 -0.151 0.000 1.090 399 F CA 1.162 58.902 58.000 -0.433 0.000 1.307 399 F CB -0.019 38.545 39.000 -0.726 0.000 1.019 399 F HN -0.154 nan 8.300 nan 0.000 0.489 400 K N -0.128 120.238 120.400 -0.056 0.000 2.097 400 K HA -0.147 4.173 4.320 0.000 0.000 0.206 400 K C 2.200 178.768 176.600 -0.052 0.000 1.049 400 K CA 1.440 57.677 56.287 -0.083 0.000 0.933 400 K CB -0.178 32.320 32.500 -0.003 0.000 0.717 400 K HN 0.242 nan 8.250 nan 0.000 0.442 401 R N -0.129 120.375 120.500 0.007 0.000 2.081 401 R HA -0.128 4.212 4.340 0.000 0.000 0.235 401 R C 2.224 178.523 176.300 -0.001 0.000 1.131 401 R CA 1.439 57.546 56.100 0.011 0.000 0.960 401 R CB -0.401 29.942 30.300 0.072 0.000 0.856 401 R HN 0.177 nan 8.270 nan 0.000 0.436 402 F N 0.806 120.682 119.950 -0.123 0.000 2.069 402 F HA -0.309 4.218 4.527 -0.000 0.000 0.298 402 F C 2.317 177.960 175.800 -0.261 0.000 1.113 402 F CA 1.599 59.525 58.000 -0.124 0.000 1.214 402 F CB -0.635 38.311 39.000 -0.091 0.000 0.978 402 F HN 0.002 nan 8.300 nan 0.000 0.474 403 Y N 1.421 121.380 120.300 -0.569 0.000 2.114 403 Y HA -0.301 4.249 4.550 0.000 0.000 0.282 403 Y C 2.373 177.901 175.900 -0.620 0.000 1.165 403 Y CA 2.375 59.887 58.100 -0.980 0.000 1.148 403 Y CB -1.002 36.653 38.460 -1.342 0.000 0.972 403 Y HN 0.290 nan 8.280 nan 0.000 0.504 404 Q N 0.140 119.566 119.800 -0.623 0.000 2.291 404 Q HA -0.077 4.263 4.340 0.000 0.000 0.205 404 Q C 1.125 176.880 176.000 -0.408 0.000 0.970 404 Q CA 0.714 56.169 55.803 -0.579 0.000 0.876 404 Q CB -0.189 28.373 28.738 -0.293 0.000 0.935 404 Q HN 0.362 nan 8.270 nan 0.000 0.455 405 S N 1.013 116.513 115.700 -0.333 0.000 2.593 405 S HA -0.131 4.340 4.470 0.000 0.000 0.300 405 S C 1.199 175.672 174.600 -0.212 0.000 1.267 405 S CA -0.282 57.778 58.200 -0.233 0.000 1.065 405 S CB 0.707 63.766 63.200 -0.234 0.000 0.807 405 S HN 0.269 nan 8.310 nan 0.000 0.499 406 E N 3.537 123.657 120.200 -0.134 0.000 2.160 406 E HA -0.116 4.234 4.350 0.000 0.000 0.195 406 E C 1.720 178.334 176.600 0.023 0.000 0.991 406 E CA 1.368 57.730 56.400 -0.065 0.000 0.810 406 E CB -0.160 29.512 29.700 -0.046 0.000 0.742 406 E HN 0.651 nan 8.360 nan 0.000 0.466 407 V N 0.473 120.361 119.914 -0.044 0.000 2.453 407 V HA -0.132 3.988 4.120 0.000 0.000 0.247 407 V C 1.275 177.437 176.094 0.113 0.000 1.048 407 V CA 0.766 63.055 62.300 -0.019 0.000 1.049 407 V CB 0.080 31.855 31.823 -0.081 0.000 0.672 407 V HN -0.032 nan 8.190 nan 0.000 0.457 408 V N 2.313 122.194 119.914 -0.055 0.000 2.461 408 V HA 0.271 4.391 4.120 0.000 0.000 0.275 408 V C -0.187 175.923 176.094 0.027 0.000 1.047 408 V CA -0.080 62.170 62.300 -0.083 0.000 0.955 408 V CB 1.063 32.618 31.823 -0.447 0.000 0.988 408 V HN 0.228 nan 8.190 nan 0.000 0.471 409 L N 5.633 126.952 121.223 0.160 0.000 2.313 409 L HA 0.583 4.923 4.340 0.000 0.000 0.283 409 L C -0.521 176.610 176.870 0.436 0.000 1.013 409 L CA -0.242 54.709 54.840 0.186 0.000 0.816 409 L CB 1.275 43.367 42.059 0.055 0.000 1.236 409 L HN 0.419 nan 8.230 nan 0.000 0.419 410 F N 0.554 120.573 119.950 0.116 0.000 2.452 410 F HA 0.235 4.762 4.527 -0.000 0.000 0.353 410 F C 1.695 177.567 175.800 0.121 0.000 1.089 410 F CA -0.914 57.194 58.000 0.181 0.000 1.080 410 F CB 0.545 39.691 39.000 0.243 0.000 1.399 410 F HN 0.543 nan 8.300 nan 0.000 0.492 411 E N 0.289 120.672 120.200 0.304 0.000 2.160 411 E HA -0.240 4.110 4.350 0.000 0.000 0.195 411 E C 1.348 178.060 176.600 0.187 0.000 0.991 411 E CA 1.739 58.263 56.400 0.206 0.000 0.810 411 E CB -0.104 29.721 29.700 0.209 0.000 0.742 411 E HN 0.657 nan 8.360 nan 0.000 0.466 412 D N -0.090 120.440 120.400 0.215 0.000 2.312 412 D HA -0.158 4.482 4.640 0.000 0.000 0.211 412 D C 0.785 177.144 176.300 0.099 0.000 0.964 412 D CA 0.870 54.962 54.000 0.153 0.000 0.877 412 D CB -0.165 40.734 40.800 0.165 0.000 0.924 412 D HN 0.311 nan 8.370 nan 0.000 0.515 413 E N -0.201 120.053 120.200 0.090 0.000 2.693 413 E HA 0.225 4.575 4.350 0.000 0.000 0.214 413 E C 0.060 176.654 176.600 -0.009 0.000 0.990 413 E CA -0.357 56.053 56.400 0.017 0.000 1.047 413 E CB 0.934 30.614 29.700 -0.034 0.000 1.039 413 E HN 0.238 nan 8.360 nan 0.000 0.475 414 L N 3.866 125.107 121.223 0.030 0.000 2.453 414 L HA 0.147 4.487 4.340 0.000 0.000 0.272 414 L C -1.582 175.281 176.870 -0.012 0.000 1.182 414 L CA -1.372 53.471 54.840 0.005 0.000 0.858 414 L CB -0.118 41.966 42.059 0.041 0.000 1.120 414 L HN -0.045 nan 8.230 nan 0.000 0.474 415 P HA 0.212 nan 4.420 nan 0.000 0.275 415 P C -2.643 174.645 177.300 -0.021 0.000 1.266 415 P CA -1.546 61.538 63.100 -0.027 0.000 0.793 415 P CB -0.424 31.255 31.700 -0.035 0.000 1.074 416 P HA 0.199 nan 4.420 nan 0.000 0.269 416 P C 0.567 177.838 177.300 -0.049 0.000 1.263 416 P CA 0.219 63.320 63.100 0.001 0.000 0.813 416 P CB -0.064 31.651 31.700 0.026 0.000 0.868 417 L N 1.900 123.020 121.223 -0.172 0.000 2.492 417 L HA -0.014 4.326 4.340 0.000 0.000 0.223 417 L C 0.702 177.341 176.870 -0.386 0.000 1.132 417 L CA 0.994 55.617 54.840 -0.361 0.000 0.850 417 L CB -0.356 41.334 42.059 -0.615 0.000 0.966 417 L HN 0.374 nan 8.230 nan 0.000 0.454 418 Y N 0.079 120.440 120.300 0.102 0.000 2.607 418 Y HA 0.235 4.785 4.550 0.000 0.000 0.266 418 Y C 0.970 176.931 175.900 0.102 0.000 1.178 418 Y CA -0.722 57.456 58.100 0.130 0.000 1.226 418 Y CB 0.032 38.593 38.460 0.167 0.000 1.144 418 Y HN 0.152 nan 8.280 nan 0.000 0.528 419 R N 0.000 120.591 120.500 0.152 0.000 2.786 419 R HA 0.000 4.340 4.340 0.000 0.000 0.208 419 R CA 0.000 56.171 56.100 0.119 0.000 0.921 419 R CB 0.000 30.358 30.300 0.096 0.000 0.687 419 R HN 0.000 nan 8.270 nan 0.000 0.535