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 3fxw_1_A DATA FIRST_RESID 33 DATA SEQUENCE EPKKYAVTDD YQLSKQVLGL GVXGKVLECF HRRTGQKCAL KLLYDSPKAR DATA SEQUENCE QEVDHHWQAS GGPHIVCILD VYENMHHGKR CLLIIMECME GGELFSRIQE DATA SEQUENCE RXDQAFTERE AAEIMRDIGT AIQFLHSHNI AHRDVKPENL LYTSKEKDAV DATA SEQUENCE LKLTDFGFAK EXXXXXXXXX XXXXXXXXXX XXXXEKYDKS CDMWSLGVIM DATA SEQUENCE YILLCGFPPF XXXXXXXXXX XXXXXXXXXX XGFPNPEWSE VSEDAKQLIR DATA SEQUENCE LLLKTDPTER LTITQFMNHP WINQSMVVPQ TPLHTARVLQ EDKDHWDEVK DATA SEQUENCE EEMTSALATM RVDYDQV 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.593 176.600 -0.012 0.000 1.382 33 E CA 0.000 56.344 56.400 -0.093 0.000 0.976 33 E CB 0.000 29.570 29.700 -0.217 0.000 0.812 34 P HA 0.328 nan 4.420 nan 0.000 0.293 34 P C -1.145 176.081 177.300 -0.123 0.000 1.300 34 P CA -0.347 62.735 63.100 -0.029 0.000 0.792 34 P CB 1.217 32.923 31.700 0.010 0.000 0.925 35 K N 2.428 122.644 120.400 -0.306 0.000 2.401 35 K HA 0.123 4.520 4.320 0.128 0.000 0.278 35 K C 1.054 177.495 176.600 -0.265 0.000 1.018 35 K CA -0.190 55.870 56.287 -0.379 0.000 0.981 35 K CB 0.778 32.767 32.500 -0.851 0.000 0.933 35 K HN 0.281 nan 8.250 nan 0.000 0.477 36 K N 2.106 122.443 120.400 -0.105 0.000 2.358 36 K HA 0.052 4.449 4.320 0.128 0.000 0.200 36 K C 0.068 176.711 176.600 0.072 0.000 1.030 36 K CA 0.123 56.410 56.287 -0.001 0.000 1.097 36 K CB 0.282 32.809 32.500 0.046 0.000 0.862 36 K HN 0.550 nan 8.250 nan 0.000 0.534 37 Y N -0.133 120.242 120.300 0.124 0.000 2.374 37 Y HA 0.606 5.233 4.550 0.129 0.000 0.322 37 Y C 0.340 176.341 175.900 0.168 0.000 1.275 37 Y CA -1.863 56.311 58.100 0.123 0.000 1.307 37 Y CB 0.319 38.840 38.460 0.103 0.000 1.282 37 Y HN -0.070 nan 8.280 nan 0.000 0.509 38 A N 1.848 124.810 122.820 0.236 0.000 2.566 38 A HA 0.234 4.631 4.320 0.128 0.000 0.245 38 A C 1.301 178.873 177.584 -0.021 0.000 1.056 38 A CA 0.036 52.126 52.037 0.088 0.000 0.757 38 A CB -0.632 18.422 19.000 0.090 0.000 0.979 38 A HN 1.220 nan 8.150 nan 0.000 0.508 39 V N 2.079 121.828 119.914 -0.274 0.000 2.439 39 V HA -0.291 3.906 4.120 0.128 0.000 0.253 39 V C 2.185 178.125 176.094 -0.256 0.000 1.074 39 V CA 2.624 64.525 62.300 -0.664 0.000 1.076 39 V CB -2.259 29.170 31.823 -0.656 0.000 0.664 39 V HN 1.020 nan 8.190 nan 0.000 0.461 40 T N -3.011 111.473 114.554 -0.117 0.000 3.072 40 T HA -0.101 4.326 4.350 0.128 0.000 0.266 40 T C 1.348 176.045 174.700 -0.005 0.000 1.127 40 T CA 1.081 63.155 62.100 -0.042 0.000 1.107 40 T CB -0.484 68.368 68.868 -0.027 0.000 0.910 40 T HN 0.455 nan 8.240 nan 0.000 0.513 41 D N 1.855 122.284 120.400 0.048 0.000 2.144 41 D HA -0.052 4.665 4.640 0.128 0.000 0.199 41 D C 1.568 177.875 176.300 0.011 0.000 0.984 41 D CA 1.056 55.105 54.000 0.081 0.000 0.834 41 D CB -0.165 40.779 40.800 0.239 0.000 0.955 41 D HN 0.392 nan 8.370 nan 0.000 0.465 42 D N -1.789 118.602 120.400 -0.015 0.000 2.380 42 D HA 0.045 4.762 4.640 0.128 0.000 0.212 42 D C -0.202 175.682 176.300 -0.693 0.000 1.021 42 D CA 0.319 54.143 54.000 -0.292 0.000 0.884 42 D CB 0.521 41.246 40.800 -0.125 0.000 1.001 42 D HN 0.218 nan 8.370 nan 0.000 0.506 43 Y N 0.410 120.598 120.300 -0.187 0.000 2.477 43 Y HA 0.329 4.956 4.550 0.129 0.000 0.347 43 Y C 0.019 175.876 175.900 -0.072 0.000 0.981 43 Y CA -1.106 56.912 58.100 -0.136 0.000 1.033 43 Y CB 1.744 40.109 38.460 -0.158 0.000 1.245 43 Y HN -0.368 nan 8.280 nan 0.000 0.455 44 Q N 3.696 123.590 119.800 0.156 0.000 2.303 44 Q HA 0.490 4.907 4.340 0.128 0.000 0.257 44 Q C -1.476 174.629 176.000 0.174 0.000 0.941 44 Q CA -0.447 55.437 55.803 0.134 0.000 0.931 44 Q CB 0.784 29.599 28.738 0.129 0.000 1.215 44 Q HN 0.698 nan 8.270 nan 0.000 0.437 45 L N 2.256 123.533 121.223 0.089 0.000 2.399 45 L HA 0.432 4.849 4.340 0.128 0.000 0.266 45 L C 0.101 177.024 176.870 0.089 0.000 1.114 45 L CA -0.512 54.359 54.840 0.053 0.000 0.804 45 L CB 1.662 43.709 42.059 -0.021 0.000 1.146 45 L HN 0.681 nan 8.230 nan 0.000 0.451 46 S N 0.466 116.210 115.700 0.073 0.000 2.681 46 S HA 0.325 4.872 4.470 0.128 0.000 0.299 46 S C 0.637 175.262 174.600 0.042 0.000 1.113 46 S CA -0.798 57.452 58.200 0.083 0.000 1.013 46 S CB 1.992 65.256 63.200 0.107 0.000 1.076 46 S HN 0.465 nan 8.310 nan 0.000 0.534 47 K N 0.548 120.977 120.400 0.048 0.000 2.444 47 K HA 0.101 4.498 4.320 0.128 0.000 0.193 47 K C 0.447 177.069 176.600 0.036 0.000 1.024 47 K CA 0.179 56.490 56.287 0.041 0.000 1.077 47 K CB 0.157 32.685 32.500 0.047 0.000 0.833 47 K HN 0.525 nan 8.250 nan 0.000 0.517 48 Q N 1.621 121.443 119.800 0.036 0.000 2.286 48 Q HA 0.136 4.552 4.340 0.128 0.000 0.257 48 Q C -0.891 175.119 176.000 0.016 0.000 0.941 48 Q CA -0.166 55.657 55.803 0.033 0.000 0.912 48 Q CB 1.150 29.916 28.738 0.046 0.000 1.192 48 Q HN -0.155 nan 8.270 nan 0.000 0.410 49 V N 6.108 126.034 119.914 0.021 0.000 2.567 49 V HA 0.143 4.340 4.120 0.128 0.000 0.289 49 V C 0.859 176.962 176.094 0.016 0.000 1.049 49 V CA -0.099 62.210 62.300 0.016 0.000 0.969 49 V CB 1.412 33.251 31.823 0.026 0.000 0.995 49 V HN 0.834 nan 8.190 nan 0.000 0.471 50 L N 3.115 124.342 121.223 0.007 0.000 2.701 50 L HA 0.621 5.038 4.340 0.128 0.000 0.238 50 L C 0.900 177.786 176.870 0.027 0.000 1.106 50 L CA 0.537 55.385 54.840 0.013 0.000 0.898 50 L CB 0.467 42.522 42.059 -0.007 0.000 1.188 50 L HN 0.838 nan 8.230 nan 0.000 0.508 51 G N 0.020 108.836 108.800 0.026 0.000 2.349 51 G HA2 0.558 4.595 3.960 0.128 0.000 0.294 51 G HA3 0.558 4.595 3.960 0.128 0.000 0.294 51 G C -2.210 172.711 174.900 0.035 0.000 1.380 51 G CA -0.562 44.561 45.100 0.039 0.000 0.811 51 G HN -0.135 nan 8.290 nan 0.000 0.519 52 L N 0.638 121.887 121.223 0.044 0.000 2.482 52 L HA 0.661 5.078 4.340 0.128 0.000 0.269 52 L C 0.615 177.515 176.870 0.050 0.000 0.967 52 L CA -0.305 54.561 54.840 0.044 0.000 0.851 52 L CB 2.126 44.214 42.059 0.049 0.000 1.242 52 L HN 0.943 nan 8.230 nan 0.000 0.404 53 G N 1.342 110.165 108.800 0.039 0.000 2.509 53 G HA2 0.563 4.599 3.960 0.128 0.000 0.328 53 G HA3 0.563 4.599 3.960 0.128 0.000 0.328 53 G C -0.388 174.528 174.900 0.028 0.000 1.194 53 G CA -0.614 44.508 45.100 0.037 0.000 0.967 53 G HN 0.333 nan 8.290 nan 0.000 0.488 57 K N 1.257 121.660 120.400 0.006 0.000 2.118 57 K HA 0.666 5.063 4.320 0.128 0.000 0.264 57 K C -0.555 176.032 176.600 -0.021 0.000 1.000 57 K CA -0.427 55.865 56.287 0.008 0.000 0.929 57 K CB 1.706 34.224 32.500 0.030 0.000 1.021 57 K HN 0.262 nan 8.250 nan 0.000 0.463 58 V N 5.316 125.221 119.914 -0.015 0.000 2.398 58 V HA 0.392 4.589 4.120 0.128 0.000 0.286 58 V C -0.020 176.050 176.094 -0.041 0.000 1.026 58 V CA -0.814 61.465 62.300 -0.035 0.000 0.868 58 V CB 1.199 33.011 31.823 -0.018 0.000 0.982 58 V HN 0.614 nan 8.190 nan 0.000 0.443 59 L N 3.434 124.613 121.223 -0.072 0.000 2.342 59 L HA 0.603 5.020 4.340 0.128 0.000 0.271 59 L C 0.257 177.068 176.870 -0.098 0.000 1.008 59 L CA -0.571 54.226 54.840 -0.071 0.000 0.818 59 L CB 2.084 44.092 42.059 -0.085 0.000 1.296 59 L HN 0.668 nan 8.230 nan 0.000 0.427 60 E N 1.696 121.845 120.200 -0.085 0.000 2.366 60 E HA 0.401 4.828 4.350 0.128 0.000 0.266 60 E C -1.118 175.378 176.600 -0.173 0.000 1.051 60 E CA -0.531 55.779 56.400 -0.150 0.000 0.884 60 E CB 1.406 31.032 29.700 -0.124 0.000 1.006 60 E HN 0.744 nan 8.360 nan 0.000 0.417 61 C N 1.899 121.016 119.300 -0.306 0.000 3.288 61 C HA 0.752 5.289 4.460 0.128 0.000 0.318 61 C C -1.397 173.356 174.990 -0.395 0.000 1.356 61 C CA -1.072 57.824 59.018 -0.204 0.000 1.359 61 C CB 0.268 27.933 27.740 -0.126 0.000 1.688 61 C HN 0.661 nan 8.230 nan 0.000 0.467 62 F N 0.101 120.148 119.950 0.161 0.000 2.540 62 F HA 0.495 5.099 4.527 0.128 0.000 0.317 62 F C 0.282 176.214 175.800 0.221 0.000 1.104 62 F CA -0.306 57.803 58.000 0.181 0.000 0.913 62 F CB 1.159 40.212 39.000 0.089 0.000 1.170 62 F HN 0.912 nan 8.300 nan 0.000 0.450 63 H N 2.986 122.206 119.070 0.250 0.000 2.899 63 H HA 0.229 4.862 4.556 0.128 0.000 0.303 63 H C 1.251 176.539 175.328 -0.068 0.000 1.042 63 H CA 0.188 56.169 56.048 -0.112 0.000 1.479 63 H CB 0.787 30.493 29.762 -0.093 0.000 1.493 63 H HN 0.608 nan 8.280 nan 0.000 0.534 64 R N 3.215 123.456 120.500 -0.432 0.000 2.096 64 R HA -0.133 4.284 4.340 0.128 0.000 0.235 64 R C 1.876 178.155 176.300 -0.035 0.000 1.127 64 R CA 1.524 57.513 56.100 -0.185 0.000 0.968 64 R CB 0.102 30.264 30.300 -0.231 0.000 0.861 64 R HN 0.642 nan 8.270 nan 0.000 0.440 65 R N -1.408 119.135 120.500 0.072 0.000 2.127 65 R HA 0.003 4.420 4.340 0.128 0.000 0.217 65 R C 2.000 178.417 176.300 0.194 0.000 1.074 65 R CA 1.204 57.410 56.100 0.177 0.000 0.991 65 R CB 0.112 30.551 30.300 0.231 0.000 0.895 65 R HN 0.035 nan 8.270 nan 0.000 0.450 66 T N -2.076 112.667 114.554 0.314 0.000 3.023 66 T HA 0.163 4.589 4.350 0.128 0.000 0.249 66 T C 1.216 175.987 174.700 0.119 0.000 1.050 66 T CA 0.914 63.079 62.100 0.108 0.000 1.088 66 T CB 0.294 69.111 68.868 -0.085 0.000 0.946 66 T HN 0.461 nan 8.240 nan 0.000 0.480 67 G N 1.343 110.249 108.800 0.176 0.000 2.245 67 G HA2 -0.288 3.749 3.960 0.128 0.000 0.264 67 G HA3 -0.288 3.749 3.960 0.128 0.000 0.264 67 G C 0.105 175.180 174.900 0.292 0.000 0.985 67 G CA 0.546 45.758 45.100 0.185 0.000 0.625 67 G HN 0.680 nan 8.290 nan 0.000 0.536 68 Q N 0.919 120.858 119.800 0.231 0.000 2.300 68 Q HA 0.290 4.707 4.340 0.128 0.000 0.280 68 Q C 0.626 176.744 176.000 0.197 0.000 1.033 68 Q CA 0.049 55.966 55.803 0.190 0.000 0.903 68 Q CB 0.321 29.118 28.738 0.099 0.000 1.195 68 Q HN 0.420 nan 8.270 nan 0.000 0.386 69 K N 3.227 123.682 120.400 0.092 0.000 2.368 69 K HA 0.169 4.565 4.320 0.128 0.000 0.282 69 K C -1.206 175.300 176.600 -0.156 0.000 1.035 69 K CA -0.325 55.815 56.287 -0.246 0.000 0.973 69 K CB 0.307 32.674 32.500 -0.222 0.000 0.957 69 K HN 0.694 nan 8.250 nan 0.000 0.474 70 C N 1.957 121.124 119.300 -0.222 0.000 3.235 70 C HA 0.826 5.363 4.460 0.128 0.000 0.351 70 C C -0.702 174.169 174.990 -0.198 0.000 1.520 70 C CA -0.936 58.002 59.018 -0.134 0.000 1.474 70 C CB 1.512 29.223 27.740 -0.048 0.000 2.019 70 C HN 0.886 nan 8.230 nan 0.000 0.446 71 A N 0.485 123.201 122.820 -0.173 0.000 2.371 71 A HA 0.828 5.225 4.320 0.128 0.000 0.311 71 A C -1.456 176.005 177.584 -0.204 0.000 1.068 71 A CA -0.298 51.641 52.037 -0.163 0.000 0.744 71 A CB 1.014 19.954 19.000 -0.099 0.000 1.239 71 A HN 0.934 nan 8.150 nan 0.000 0.435 72 L N 1.882 122.985 121.223 -0.200 0.000 2.349 72 L HA 0.586 5.003 4.340 0.128 0.000 0.278 72 L C -0.281 176.487 176.870 -0.170 0.000 0.996 72 L CA -0.459 54.244 54.840 -0.229 0.000 0.825 72 L CB 1.306 43.205 42.059 -0.268 0.000 1.243 72 L HN 0.732 nan 8.230 nan 0.000 0.412 73 K N 4.921 125.224 120.400 -0.162 0.000 2.240 73 K HA 0.376 4.773 4.320 0.128 0.000 0.271 73 K C -1.170 175.331 176.600 -0.164 0.000 1.018 73 K CA -0.791 55.419 56.287 -0.128 0.000 0.874 73 K CB 1.281 33.731 32.500 -0.083 0.000 1.098 73 K HN 0.528 nan 8.250 nan 0.000 0.458 74 L N 6.677 127.797 121.223 -0.173 0.000 2.265 74 L HA 0.387 4.804 4.340 0.128 0.000 0.288 74 L C -1.532 175.203 176.870 -0.226 0.000 1.058 74 L CA -0.085 54.608 54.840 -0.245 0.000 0.809 74 L CB 0.605 42.497 42.059 -0.277 0.000 1.179 74 L HN 0.577 nan 8.230 nan 0.000 0.429 75 L N 5.902 126.975 121.223 -0.249 0.000 2.362 75 L HA 0.416 4.833 4.340 0.128 0.000 0.275 75 L C -0.977 175.738 176.870 -0.257 0.000 0.998 75 L CA -0.824 53.906 54.840 -0.183 0.000 0.820 75 L CB 1.441 43.438 42.059 -0.103 0.000 1.270 75 L HN 0.448 nan 8.230 nan 0.000 0.415 76 Y N 0.942 121.243 120.300 0.001 0.000 2.377 76 Y HA 0.048 4.675 4.550 0.127 0.000 0.330 76 Y C 0.632 176.533 175.900 0.002 0.000 1.108 76 Y CA -0.133 57.974 58.100 0.013 0.000 1.308 76 Y CB 0.456 38.932 38.460 0.025 0.000 1.216 76 Y HN 0.508 nan 8.280 nan 0.000 0.518 77 D N 2.043 122.526 120.400 0.137 0.000 2.455 77 D HA 0.329 5.046 4.640 0.128 0.000 0.241 77 D C -0.618 175.726 176.300 0.073 0.000 1.138 77 D CA 0.476 54.517 54.000 0.070 0.000 0.877 77 D CB 0.482 41.316 40.800 0.056 0.000 1.187 77 D HN 0.566 nan 8.370 nan 0.000 0.451 78 S N 1.700 117.424 115.700 0.041 0.000 2.633 78 S HA 0.356 4.903 4.470 0.128 0.000 0.271 78 S C -2.440 172.169 174.600 0.015 0.000 1.112 78 S CA -1.006 57.214 58.200 0.032 0.000 0.828 78 S CB 1.201 64.424 63.200 0.038 0.000 1.086 78 S HN 0.199 nan 8.310 nan 0.000 0.461 79 P HA -0.141 nan 4.420 nan 0.000 0.215 79 P C 1.440 178.740 177.300 -0.001 0.000 1.163 79 P CA 1.759 64.863 63.100 0.008 0.000 0.894 79 P CB -0.019 31.690 31.700 0.015 0.000 0.791 80 K N -0.492 119.908 120.400 -0.001 0.000 2.063 80 K HA -0.167 4.230 4.320 0.128 0.000 0.208 80 K C 2.003 178.585 176.600 -0.030 0.000 1.048 80 K CA 1.711 57.987 56.287 -0.017 0.000 0.928 80 K CB -0.653 31.825 32.500 -0.036 0.000 0.713 80 K HN -0.008 nan 8.250 nan 0.000 0.442 81 A N 1.159 123.966 122.820 -0.022 0.000 1.930 81 A HA -0.100 4.296 4.320 0.128 0.000 0.217 81 A C 2.001 179.564 177.584 -0.035 0.000 1.175 81 A CA 1.016 53.036 52.037 -0.029 0.000 0.627 81 A CB -0.354 18.637 19.000 -0.015 0.000 0.815 81 A HN 0.205 nan 8.150 nan 0.000 0.443 82 R N -0.167 120.315 120.500 -0.030 0.000 2.096 82 R HA -0.118 4.299 4.340 0.128 0.000 0.235 82 R C 2.172 178.423 176.300 -0.081 0.000 1.127 82 R CA 1.669 57.746 56.100 -0.038 0.000 0.968 82 R CB -0.665 29.620 30.300 -0.024 0.000 0.861 82 R HN 0.748 nan 8.270 nan 0.000 0.440 83 Q N 0.222 119.963 119.800 -0.100 0.000 2.079 83 Q HA -0.143 4.274 4.340 0.128 0.000 0.200 83 Q C 2.048 177.909 176.000 -0.231 0.000 0.974 83 Q CA 1.391 57.057 55.803 -0.229 0.000 0.840 83 Q CB -0.080 28.615 28.738 -0.072 0.000 0.898 83 Q HN 0.413 nan 8.270 nan 0.000 0.430 84 E N 0.276 120.457 120.200 -0.033 0.000 2.070 84 E HA -0.221 4.205 4.350 0.128 0.000 0.197 84 E C 1.923 178.542 176.600 0.033 0.000 1.004 84 E CA 1.564 58.003 56.400 0.064 0.000 0.805 84 E CB 0.061 29.782 29.700 0.035 0.000 0.744 84 E HN 0.140 nan 8.360 nan 0.000 0.451 85 V N 1.466 121.357 119.914 -0.039 0.000 2.287 85 V HA -0.272 3.925 4.120 0.128 0.000 0.248 85 V C 2.253 178.345 176.094 -0.002 0.000 1.053 85 V CA 2.200 64.456 62.300 -0.073 0.000 1.027 85 V CB -0.712 31.069 31.823 -0.070 0.000 0.646 85 V HN 0.408 nan 8.190 nan 0.000 0.447 86 D N -0.572 119.809 120.400 -0.033 0.000 2.116 86 D HA -0.207 4.510 4.640 0.128 0.000 0.193 86 D C 2.004 178.309 176.300 0.009 0.000 0.998 86 D CA 2.051 56.034 54.000 -0.028 0.000 0.836 86 D CB -0.216 40.450 40.800 -0.224 0.000 0.951 86 D HN 0.712 nan 8.370 nan 0.000 0.449 87 H N -2.103 116.994 119.070 0.046 0.000 2.372 87 H HA 0.029 4.662 4.556 0.128 0.000 0.301 87 H C 2.015 177.160 175.328 -0.305 0.000 1.065 87 H CA 1.097 57.127 56.048 -0.031 0.000 1.364 87 H CB -0.051 29.753 29.762 0.071 0.000 1.406 87 H HN 0.327 nan 8.280 nan 0.000 0.521 88 H N -0.552 118.283 119.070 -0.391 0.000 2.353 88 H HA -0.192 4.441 4.556 0.128 0.000 0.300 88 H C 1.872 177.024 175.328 -0.293 0.000 1.090 88 H CA 0.921 56.533 56.048 -0.727 0.000 1.327 88 H CB -0.043 29.496 29.762 -0.373 0.000 1.383 88 H HN 0.443 nan 8.280 nan 0.000 0.508 89 W N 1.261 122.506 121.300 -0.092 0.000 2.335 89 W HA -0.243 4.494 4.660 0.130 0.000 0.311 89 W C 2.606 179.090 176.519 -0.058 0.000 1.213 89 W CA 1.112 58.400 57.345 -0.096 0.000 1.274 89 W CB 0.127 29.534 29.460 -0.088 0.000 1.148 89 W HN 0.404 nan 8.180 nan 0.000 0.498 90 Q N -0.703 119.228 119.800 0.218 0.000 2.119 90 Q HA -0.161 4.256 4.340 0.128 0.000 0.201 90 Q C 2.294 178.379 176.000 0.142 0.000 0.972 90 Q CA 1.493 57.377 55.803 0.135 0.000 0.847 90 Q CB -0.455 28.353 28.738 0.117 0.000 0.903 90 Q HN 0.301 nan 8.270 nan 0.000 0.433 91 A N 0.580 123.447 122.820 0.078 0.000 1.975 91 A HA -0.006 4.391 4.320 0.128 0.000 0.215 91 A C 1.355 178.988 177.584 0.081 0.000 1.170 91 A CA 0.060 52.196 52.037 0.165 0.000 0.656 91 A CB -0.096 18.831 19.000 -0.121 0.000 0.821 91 A HN 0.208 nan 8.150 nan 0.000 0.449 92 S N -0.541 115.222 115.700 0.105 0.000 2.596 92 S HA 0.357 4.904 4.470 0.128 0.000 0.298 92 S C 1.333 175.958 174.600 0.042 0.000 1.255 92 S CA 1.120 59.383 58.200 0.105 0.000 1.083 92 S CB -0.124 63.162 63.200 0.142 0.000 0.837 92 S HN 1.782 nan 8.310 nan 0.000 0.499 93 G N 3.289 112.065 108.800 -0.041 0.000 2.232 93 G HA2 -0.159 3.878 3.960 0.128 0.000 0.226 93 G HA3 -0.159 3.878 3.960 0.128 0.000 0.226 93 G C 0.484 175.225 174.900 -0.266 0.000 0.996 93 G CA 0.011 45.057 45.100 -0.091 0.000 0.626 93 G HN 1.236 nan 8.290 nan 0.000 0.509 94 G N 0.983 109.448 108.800 -0.557 0.000 2.572 94 G HA2 0.603 4.640 3.960 0.128 0.000 0.261 94 G HA3 0.603 4.640 3.960 0.128 0.000 0.261 94 G C -1.837 172.684 174.900 -0.632 0.000 1.197 94 G CA -0.487 43.881 45.100 -1.220 0.000 0.870 94 G HN 0.256 nan 8.290 nan 0.000 0.548 95 P HA 0.011 nan 4.420 nan 0.000 0.263 95 P C -0.223 177.049 177.300 -0.048 0.000 1.195 95 P CA 0.509 63.501 63.100 -0.179 0.000 0.762 95 P CB 0.182 31.889 31.700 0.012 0.000 0.799 96 H N 0.088 119.102 119.070 -0.094 0.000 2.839 96 H HA -0.151 4.482 4.556 0.128 0.000 0.298 96 H C -0.083 175.214 175.328 -0.051 0.000 1.224 96 H CA 0.533 56.539 56.048 -0.069 0.000 1.144 96 H CB -1.804 27.923 29.762 -0.059 0.000 1.372 96 H HN 0.469 nan 8.280 nan 0.000 0.408 97 I N 0.329 120.906 120.570 0.011 0.000 2.465 97 I HA 0.191 4.437 4.170 0.128 0.000 0.291 97 I C 0.584 176.750 176.117 0.081 0.000 1.014 97 I CA -0.918 60.430 61.300 0.079 0.000 1.093 97 I CB 2.311 40.369 38.000 0.097 0.000 1.267 97 I HN -0.177 nan 8.210 nan 0.000 0.431 98 V N 5.034 125.036 119.914 0.147 0.000 2.509 98 V HA -0.105 4.092 4.120 0.128 0.000 0.297 98 V C 0.213 176.438 176.094 0.218 0.000 1.014 98 V CA -0.057 62.341 62.300 0.164 0.000 1.127 98 V CB -0.111 31.823 31.823 0.184 0.000 0.925 98 V HN 0.771 nan 8.190 nan 0.000 0.480 99 C N 6.812 126.154 119.300 0.071 0.000 2.593 99 C HA 0.390 4.927 4.460 0.128 0.000 0.409 99 C C 0.639 175.567 174.990 -0.105 0.000 1.304 99 C CA -0.745 58.278 59.018 0.007 0.000 2.007 99 C CB -0.477 27.261 27.740 -0.005 0.000 2.614 99 C HN 0.676 nan 8.230 nan 0.000 0.585 100 I N 4.013 124.438 120.570 -0.242 0.000 2.395 100 I HA 0.108 4.355 4.170 0.128 0.000 0.289 100 I C 0.941 176.923 176.117 -0.225 0.000 1.023 100 I CA 0.064 61.092 61.300 -0.455 0.000 1.350 100 I CB 0.944 38.371 38.000 -0.955 0.000 1.409 100 I HN 0.692 nan 8.210 nan 0.000 0.507 101 L N 4.248 125.368 121.223 -0.171 0.000 2.253 101 L HA 0.259 4.676 4.340 0.128 0.000 0.205 101 L C 0.085 176.989 176.870 0.056 0.000 1.078 101 L CA 0.755 55.594 54.840 -0.001 0.000 0.805 101 L CB -0.041 42.051 42.059 0.055 0.000 0.963 101 L HN 0.615 nan 8.230 nan 0.000 0.459 102 D N -1.709 118.646 120.400 -0.075 0.000 2.683 102 D HA 0.368 5.084 4.640 0.128 0.000 0.246 102 D C -1.449 174.720 176.300 -0.218 0.000 1.238 102 D CA -0.137 53.841 54.000 -0.036 0.000 0.759 102 D CB 3.494 44.352 40.800 0.096 0.000 1.349 102 D HN -0.383 nan 8.370 nan 0.000 0.426 103 V N 1.903 121.681 119.914 -0.228 0.000 2.588 103 V HA 0.488 4.685 4.120 0.128 0.000 0.304 103 V C -1.061 174.821 176.094 -0.354 0.000 1.042 103 V CA -0.622 61.543 62.300 -0.225 0.000 0.877 103 V CB 1.486 33.200 31.823 -0.182 0.000 0.996 103 V HN 0.420 nan 8.190 nan 0.000 0.425 104 Y N 1.776 121.989 120.300 -0.145 0.000 2.468 104 Y HA 0.590 5.217 4.550 0.128 0.000 0.342 104 Y C 0.220 176.042 175.900 -0.129 0.000 1.021 104 Y CA -0.803 57.200 58.100 -0.161 0.000 1.079 104 Y CB 1.887 40.227 38.460 -0.200 0.000 1.226 104 Y HN 0.664 nan 8.280 nan 0.000 0.460 105 E N 2.925 123.133 120.200 0.012 0.000 2.155 105 E HA 0.423 4.850 4.350 0.128 0.000 0.264 105 E C -1.504 175.108 176.600 0.020 0.000 0.886 105 E CA -0.387 56.016 56.400 0.005 0.000 0.752 105 E CB 0.666 30.363 29.700 -0.004 0.000 1.133 105 E HN 0.843 nan 8.360 nan 0.000 0.414 106 N N 3.423 122.130 118.700 0.012 0.000 2.571 106 N HA 0.391 5.208 4.740 0.128 0.000 0.273 106 N C -1.012 174.521 175.510 0.039 0.000 1.340 106 N CA -0.974 52.088 53.050 0.020 0.000 0.789 106 N CB 1.366 39.844 38.487 -0.014 0.000 1.514 106 N HN 0.305 nan 8.380 nan 0.000 0.499 107 M N 1.565 121.201 119.600 0.061 0.000 2.209 107 M HA 0.268 4.825 4.480 0.128 0.000 0.355 107 M C -0.762 175.619 176.300 0.135 0.000 1.171 107 M CA -0.066 55.289 55.300 0.091 0.000 1.069 107 M CB 0.110 32.758 32.600 0.079 0.000 1.622 107 M HN 0.600 nan 8.290 nan 0.000 0.459 108 H N 1.302 120.385 119.070 0.022 0.000 2.966 108 H HA 0.312 4.945 4.556 0.128 0.000 0.347 108 H C -0.672 174.699 175.328 0.070 0.000 1.048 108 H CA -0.172 55.851 56.048 -0.041 0.000 1.295 108 H CB 0.532 30.198 29.762 -0.161 0.000 1.744 108 H HN 0.897 nan 8.280 nan 0.000 0.513 109 H N 3.314 122.224 119.070 -0.265 0.000 2.776 109 H HA -0.219 4.413 4.556 0.128 0.000 0.300 109 H C 1.267 176.558 175.328 -0.062 0.000 1.161 109 H CA 0.854 56.782 56.048 -0.200 0.000 1.147 109 H CB -1.031 28.567 29.762 -0.273 0.000 1.366 109 H HN 1.157 nan 8.280 nan 0.000 0.397 110 G N -0.222 108.634 108.800 0.094 0.000 2.153 110 G HA2 -0.345 3.692 3.960 0.128 0.000 0.252 110 G HA3 -0.345 3.692 3.960 0.128 0.000 0.252 110 G C 0.064 175.012 174.900 0.081 0.000 0.994 110 G CA 0.848 45.990 45.100 0.071 0.000 0.698 110 G HN 0.475 nan 8.290 nan 0.000 0.521 111 K N -0.657 119.823 120.400 0.133 0.000 2.318 111 K HA 0.629 5.026 4.320 0.128 0.000 0.249 111 K C 0.371 177.089 176.600 0.196 0.000 0.942 111 K CA -0.932 55.457 56.287 0.170 0.000 0.808 111 K CB 1.384 34.020 32.500 0.225 0.000 1.189 111 K HN 0.218 nan 8.250 nan 0.000 0.428 112 R N 1.676 122.270 120.500 0.157 0.000 2.442 112 R HA 0.302 4.719 4.340 0.128 0.000 0.291 112 R C -1.035 175.343 176.300 0.130 0.000 1.069 112 R CA -0.049 56.121 56.100 0.117 0.000 1.022 112 R CB 0.175 30.524 30.300 0.080 0.000 0.976 112 R HN 0.657 nan 8.270 nan 0.000 0.443 113 C N 3.895 123.215 119.300 0.033 0.000 3.080 113 C HA 0.550 5.087 4.460 0.128 0.000 0.307 113 C C -1.426 173.511 174.990 -0.088 0.000 1.311 113 C CA -1.033 57.928 59.018 -0.096 0.000 1.533 113 C CB 1.638 29.221 27.740 -0.261 0.000 1.970 113 C HN 0.549 nan 8.230 nan 0.000 0.467 114 L N 2.038 123.186 121.223 -0.125 0.000 2.333 114 L HA 0.656 5.073 4.340 0.128 0.000 0.280 114 L C -0.569 176.215 176.870 -0.143 0.000 1.004 114 L CA -0.290 54.489 54.840 -0.101 0.000 0.820 114 L CB 1.232 43.240 42.059 -0.083 0.000 1.247 114 L HN 0.530 nan 8.230 nan 0.000 0.416 115 L N 4.984 126.140 121.223 -0.111 0.000 2.280 115 L HA 0.543 4.960 4.340 0.128 0.000 0.287 115 L C -0.216 176.574 176.870 -0.135 0.000 1.023 115 L CA -0.244 54.509 54.840 -0.144 0.000 0.819 115 L CB 1.190 43.155 42.059 -0.156 0.000 1.212 115 L HN 0.388 nan 8.230 nan 0.000 0.420 116 I N 4.625 125.078 120.570 -0.195 0.000 2.312 116 I HA 0.258 4.505 4.170 0.128 0.000 0.291 116 I C -0.152 175.806 176.117 -0.264 0.000 1.031 116 I CA -0.468 60.672 61.300 -0.267 0.000 1.293 116 I CB 0.905 38.729 38.000 -0.293 0.000 1.403 116 I HN 0.374 nan 8.210 nan 0.000 0.484 117 I N 7.739 128.146 120.570 -0.273 0.000 2.342 117 I HA 0.371 4.617 4.170 0.128 0.000 0.291 117 I C 0.223 176.184 176.117 -0.260 0.000 1.010 117 I CA -0.201 60.923 61.300 -0.294 0.000 1.308 117 I CB 0.923 38.724 38.000 -0.332 0.000 1.400 117 I HN 0.664 nan 8.210 nan 0.000 0.488 118 M N 4.377 123.851 119.600 -0.209 0.000 2.727 118 M HA 0.598 5.155 4.480 0.128 0.000 0.300 118 M C -0.306 175.940 176.300 -0.089 0.000 1.246 118 M CA -0.919 54.288 55.300 -0.154 0.000 0.835 118 M CB 2.293 34.815 32.600 -0.131 0.000 1.755 118 M HN 0.543 nan 8.290 nan 0.000 0.473 119 E N 0.418 120.587 120.200 -0.051 0.000 2.415 119 E HA 0.176 4.603 4.350 0.128 0.000 0.262 119 E C -0.879 175.704 176.600 -0.029 0.000 1.038 119 E CA -0.664 55.721 56.400 -0.026 0.000 0.921 119 E CB 0.931 30.625 29.700 -0.010 0.000 0.950 119 E HN 0.675 nan 8.360 nan 0.000 0.438 120 C N 5.099 124.380 119.300 -0.031 0.000 2.464 120 C HA 0.205 4.742 4.460 0.128 0.000 0.370 120 C C 0.191 175.178 174.990 -0.006 0.000 1.267 120 C CA -0.655 58.341 59.018 -0.037 0.000 1.781 120 C CB -0.850 26.854 27.740 -0.059 0.000 2.431 120 C HN 0.700 nan 8.230 nan 0.000 0.556 121 M N 5.545 125.148 119.600 0.006 0.000 3.347 121 M HA 0.142 4.699 4.480 0.128 0.000 0.260 121 M C 1.154 177.480 176.300 0.044 0.000 1.362 121 M CA 0.295 55.614 55.300 0.032 0.000 1.497 121 M CB -0.566 32.055 32.600 0.035 0.000 1.080 121 M HN 0.822 nan 8.290 nan 0.000 0.592 122 E N 0.875 121.099 120.200 0.040 0.000 2.338 122 E HA -0.050 4.377 4.350 0.128 0.000 0.197 122 E C 1.797 178.429 176.600 0.052 0.000 1.007 122 E CA 0.981 57.404 56.400 0.038 0.000 0.849 122 E CB 0.302 30.019 29.700 0.028 0.000 0.774 122 E HN 0.821 nan 8.360 nan 0.000 0.506 123 G N -0.008 108.842 108.800 0.083 0.000 2.650 123 G HA2 0.149 4.186 3.960 0.128 0.000 0.214 123 G HA3 0.149 4.186 3.960 0.128 0.000 0.214 123 G C 0.894 175.857 174.900 0.104 0.000 1.136 123 G CA 0.313 45.468 45.100 0.092 0.000 0.789 123 G HN 0.566 nan 8.290 nan 0.000 0.536 124 G N 0.187 109.053 108.800 0.110 0.000 2.569 124 G HA2 -0.268 3.769 3.960 0.128 0.000 0.259 124 G HA3 -0.268 3.769 3.960 0.128 0.000 0.259 124 G C -0.184 174.807 174.900 0.152 0.000 1.263 124 G CA -0.061 45.103 45.100 0.108 0.000 0.928 124 G HN 0.510 nan 8.290 nan 0.000 0.572 125 E N 0.521 120.808 120.200 0.145 0.000 2.344 125 E HA 0.288 4.715 4.350 0.128 0.000 0.270 125 E C 1.580 178.292 176.600 0.187 0.000 1.021 125 E CA -0.098 56.408 56.400 0.177 0.000 0.887 125 E CB 1.229 31.062 29.700 0.221 0.000 0.997 125 E HN 0.641 nan 8.360 nan 0.000 0.429 126 L N 4.225 125.555 121.223 0.177 0.000 2.026 126 L HA -0.312 4.105 4.340 0.128 0.000 0.231 126 L C 1.472 178.291 176.870 -0.085 0.000 1.095 126 L CA 2.045 56.944 54.840 0.098 0.000 0.810 126 L CB -0.574 41.405 42.059 -0.134 0.000 0.909 126 L HN 0.668 nan 8.230 nan 0.000 0.444 127 F N -0.797 119.168 119.950 0.026 0.000 2.502 127 F HA -0.088 4.520 4.527 0.135 0.000 0.298 127 F C 2.440 178.070 175.800 -0.284 0.000 1.111 127 F CA 1.058 58.956 58.000 -0.170 0.000 1.445 127 F CB -0.442 38.419 39.000 -0.231 0.000 1.081 127 F HN 0.111 nan 8.300 nan 0.000 0.558 128 S N -0.321 115.372 115.700 -0.012 0.000 2.387 128 S HA -0.134 4.413 4.470 0.128 0.000 0.226 128 S C 2.099 176.636 174.600 -0.105 0.000 1.026 128 S CA 0.655 58.809 58.200 -0.077 0.000 0.972 128 S CB -0.214 62.990 63.200 0.006 0.000 0.814 128 S HN 0.323 nan 8.310 nan 0.000 0.477 129 R N 1.050 121.489 120.500 -0.102 0.000 2.073 129 R HA -0.069 4.348 4.340 0.128 0.000 0.234 129 R C 1.887 178.039 176.300 -0.246 0.000 1.134 129 R CA 1.346 57.338 56.100 -0.180 0.000 0.952 129 R CB -0.323 29.825 30.300 -0.253 0.000 0.850 129 R HN 0.258 nan 8.270 nan 0.000 0.433 130 I N 1.425 121.812 120.570 -0.304 0.000 2.163 130 I HA -0.288 3.959 4.170 0.128 0.000 0.243 130 I C 2.512 178.448 176.117 -0.300 0.000 1.085 130 I CA 1.447 62.488 61.300 -0.432 0.000 1.347 130 I CB -1.551 36.071 38.000 -0.630 0.000 1.044 130 I HN 0.416 nan 8.210 nan 0.000 0.408 131 Q N 0.789 120.448 119.800 -0.235 0.000 2.135 131 Q HA -0.237 4.180 4.340 0.128 0.000 0.204 131 Q C 1.943 177.856 176.000 -0.146 0.000 0.981 131 Q CA 1.724 57.413 55.803 -0.190 0.000 0.856 131 Q CB 0.056 28.668 28.738 -0.210 0.000 0.902 131 Q HN 0.549 nan 8.270 nan 0.000 0.425 132 E N -0.342 119.775 120.200 -0.140 0.000 2.347 132 E HA -0.056 4.370 4.350 0.128 0.000 0.196 132 E C 0.361 176.903 176.600 -0.097 0.000 1.008 132 E CA -0.074 56.262 56.400 -0.106 0.000 0.852 132 E CB 0.229 29.871 29.700 -0.096 0.000 0.783 132 E HN 0.196 nan 8.360 nan 0.000 0.505 136 Q N 1.335 121.122 119.800 -0.023 0.000 2.310 136 Q HA 0.429 4.846 4.340 0.128 0.000 0.315 136 Q C -0.539 175.467 176.000 0.011 0.000 1.081 136 Q CA 0.310 56.107 55.803 -0.011 0.000 0.981 136 Q CB 0.650 29.380 28.738 -0.012 0.000 1.184 136 Q HN 0.355 nan 8.270 nan 0.000 0.389 137 A N 4.317 127.142 122.820 0.009 0.000 2.524 137 A HA 0.211 4.608 4.320 0.128 0.000 0.250 137 A C -0.816 176.820 177.584 0.087 0.000 1.078 137 A CA -0.014 52.035 52.037 0.020 0.000 0.761 137 A CB -0.287 18.703 19.000 -0.016 0.000 1.012 137 A HN 0.690 nan 8.150 nan 0.000 0.500 138 F N 3.823 123.734 119.950 -0.065 0.000 2.388 138 F HA 0.518 5.123 4.527 0.131 0.000 0.358 138 F C 0.775 176.543 175.800 -0.052 0.000 1.122 138 F CA -0.111 57.853 58.000 -0.060 0.000 1.056 138 F CB 1.407 40.372 39.000 -0.059 0.000 1.155 138 F HN 0.705 nan 8.300 nan 0.000 0.461 139 T N 0.946 115.159 114.554 -0.569 0.000 2.948 139 T HA 0.270 4.697 4.350 0.128 0.000 0.285 139 T C 0.801 175.172 174.700 -0.550 0.000 1.019 139 T CA -0.624 61.224 62.100 -0.419 0.000 1.013 139 T CB 1.738 70.459 68.868 -0.244 0.000 1.117 139 T HN 0.795 nan 8.240 nan 0.000 0.533 140 E N 0.028 120.053 120.200 -0.293 0.000 2.106 140 E HA -0.166 4.261 4.350 0.128 0.000 0.192 140 E C 2.226 178.683 176.600 -0.238 0.000 0.984 140 E CA 0.705 57.003 56.400 -0.169 0.000 0.806 140 E CB -0.028 29.671 29.700 -0.002 0.000 0.750 140 E HN 0.688 nan 8.360 nan 0.000 0.458 141 R N 0.748 121.088 120.500 -0.267 0.000 2.127 141 R HA -0.174 4.243 4.340 0.128 0.000 0.238 141 R C 1.837 177.943 176.300 -0.324 0.000 1.134 141 R CA 1.761 57.675 56.100 -0.311 0.000 0.975 141 R CB -0.006 30.161 30.300 -0.223 0.000 0.865 141 R HN 0.211 nan 8.270 nan 0.000 0.447 142 E N -0.052 119.943 120.200 -0.342 0.000 2.072 142 E HA -0.132 4.295 4.350 0.128 0.000 0.190 142 E C 2.002 178.460 176.600 -0.236 0.000 0.982 142 E CA 0.999 57.225 56.400 -0.289 0.000 0.803 142 E CB -0.098 29.387 29.700 -0.358 0.000 0.755 142 E HN 0.480 nan 8.360 nan 0.000 0.453 143 A N 1.565 124.162 122.820 -0.372 0.000 1.972 143 A HA -0.090 4.307 4.320 0.128 0.000 0.219 143 A C 2.357 179.932 177.584 -0.015 0.000 1.169 143 A CA 1.592 53.620 52.037 -0.016 0.000 0.635 143 A CB -0.457 18.590 19.000 0.079 0.000 0.810 143 A HN 0.279 nan 8.150 nan 0.000 0.446 144 A N -0.820 121.743 122.820 -0.429 0.000 1.929 144 A HA -0.074 4.323 4.320 0.128 0.000 0.216 144 A C 1.991 179.308 177.584 -0.444 0.000 1.176 144 A CA 1.460 52.901 52.037 -0.993 0.000 0.628 144 A CB -0.318 17.750 19.000 -1.553 0.000 0.816 144 A HN 0.410 nan 8.150 nan 0.000 0.444 145 E N -0.012 120.020 120.200 -0.281 0.000 2.106 145 E HA -0.110 4.317 4.350 0.128 0.000 0.192 145 E C 1.931 178.490 176.600 -0.070 0.000 0.984 145 E CA 0.858 57.169 56.400 -0.148 0.000 0.806 145 E CB -0.269 29.368 29.700 -0.105 0.000 0.750 145 E HN 0.711 nan 8.360 nan 0.000 0.458 146 I N 0.583 121.146 120.570 -0.011 0.000 2.179 146 I HA -0.281 3.966 4.170 0.128 0.000 0.242 146 I C 2.362 178.498 176.117 0.031 0.000 1.088 146 I CA 0.843 62.158 61.300 0.026 0.000 1.357 146 I CB -0.164 37.897 38.000 0.102 0.000 1.051 146 I HN 0.105 nan 8.210 nan 0.000 0.409 147 M N -0.212 119.461 119.600 0.123 0.000 2.175 147 M HA -0.176 4.381 4.480 0.128 0.000 0.264 147 M C 2.339 178.803 176.300 0.273 0.000 1.063 147 M CA 1.504 56.967 55.300 0.272 0.000 1.119 147 M CB -1.355 31.568 32.600 0.539 0.000 1.377 147 M HN 0.209 nan 8.290 nan 0.000 0.415 148 R N 0.480 121.048 120.500 0.115 0.000 2.081 148 R HA -0.165 4.252 4.340 0.128 0.000 0.235 148 R C 1.572 177.859 176.300 -0.022 0.000 1.131 148 R CA 1.654 57.801 56.100 0.079 0.000 0.960 148 R CB -0.051 30.228 30.300 -0.035 0.000 0.856 148 R HN 0.257 nan 8.270 nan 0.000 0.436 149 D N 0.662 120.957 120.400 -0.176 0.000 2.106 149 D HA -0.204 4.513 4.640 0.128 0.000 0.191 149 D C 1.934 177.992 176.300 -0.404 0.000 0.997 149 D CA 1.656 55.324 54.000 -0.553 0.000 0.834 149 D CB -0.297 40.143 40.800 -0.599 0.000 0.956 149 D HN 0.320 nan 8.370 nan 0.000 0.448 150 I N 0.921 121.379 120.570 -0.186 0.000 2.179 150 I HA -0.185 4.062 4.170 0.128 0.000 0.242 150 I C 2.623 178.680 176.117 -0.099 0.000 1.088 150 I CA 1.411 62.636 61.300 -0.125 0.000 1.357 150 I CB -0.653 37.292 38.000 -0.091 0.000 1.051 150 I HN 0.022 nan 8.210 nan 0.000 0.409 151 G N -0.133 108.664 108.800 -0.006 0.000 2.476 151 G HA2 -0.355 3.682 3.960 0.128 0.000 0.218 151 G HA3 -0.355 3.682 3.960 0.128 0.000 0.218 151 G C 1.723 176.655 174.900 0.054 0.000 1.164 151 G CA 1.655 46.770 45.100 0.025 0.000 0.768 151 G HN 0.356 nan 8.290 nan 0.000 0.560 152 T N 0.895 115.493 114.554 0.073 0.000 2.720 152 T HA -0.030 4.397 4.350 0.128 0.000 0.268 152 T C 2.669 177.449 174.700 0.135 0.000 1.037 152 T CA 2.256 64.423 62.100 0.112 0.000 1.144 152 T CB -0.500 68.443 68.868 0.125 0.000 0.864 152 T HN 0.377 nan 8.240 nan 0.000 0.444 153 A N 1.860 124.732 122.820 0.086 0.000 1.865 153 A HA -0.027 4.369 4.320 0.128 0.000 0.217 153 A C 2.307 179.950 177.584 0.100 0.000 1.191 153 A CA 1.786 53.888 52.037 0.108 0.000 0.623 153 A CB -0.778 18.252 19.000 0.049 0.000 0.826 153 A HN 0.555 nan 8.150 nan 0.000 0.444 154 I N 0.057 120.593 120.570 -0.058 0.000 2.286 154 I HA -0.249 3.997 4.170 0.128 0.000 0.248 154 I C 2.598 178.574 176.117 -0.235 0.000 1.115 154 I CA 1.817 62.965 61.300 -0.254 0.000 1.392 154 I CB -1.580 36.160 38.000 -0.434 0.000 1.065 154 I HN 0.593 nan 8.210 nan 0.000 0.418 155 Q N 0.431 120.206 119.800 -0.042 0.000 2.061 155 Q HA -0.272 4.145 4.340 0.128 0.000 0.204 155 Q C 2.452 178.561 176.000 0.183 0.000 0.984 155 Q CA 1.968 57.816 55.803 0.075 0.000 0.846 155 Q CB -0.324 28.494 28.738 0.134 0.000 0.902 155 Q HN 0.406 nan 8.270 nan 0.000 0.421 156 F N 0.800 120.815 119.950 0.108 0.000 2.095 156 F HA -0.227 4.377 4.527 0.128 0.000 0.298 156 F C 1.758 177.715 175.800 0.261 0.000 1.104 156 F CA 1.427 59.542 58.000 0.190 0.000 1.232 156 F CB -0.178 38.895 39.000 0.121 0.000 0.987 156 F HN 0.069 nan 8.300 nan 0.000 0.475 157 L N -0.483 120.912 121.223 0.287 0.000 1.994 157 L HA -0.280 4.137 4.340 0.128 0.000 0.208 157 L C 2.582 179.604 176.870 0.253 0.000 1.071 157 L CA 1.965 56.954 54.840 0.248 0.000 0.745 157 L CB -1.202 41.055 42.059 0.331 0.000 0.892 157 L HN 0.270 nan 8.230 nan 0.000 0.431 158 H N -0.948 118.174 119.070 0.087 0.000 2.389 158 H HA -0.121 4.512 4.556 0.128 0.000 0.299 158 H C 2.516 177.854 175.328 0.016 0.000 1.081 158 H CA 1.184 57.261 56.048 0.048 0.000 1.345 158 H CB 0.175 29.964 29.762 0.045 0.000 1.393 158 H HN 0.412 nan 8.280 nan 0.000 0.520 159 S N 0.344 116.121 115.700 0.130 0.000 2.481 159 S HA -0.128 4.419 4.470 0.128 0.000 0.231 159 S C 1.071 175.559 174.600 -0.187 0.000 0.996 159 S CA 0.845 59.031 58.200 -0.023 0.000 0.942 159 S CB -0.234 62.939 63.200 -0.046 0.000 0.768 159 S HN 0.481 nan 8.310 nan 0.000 0.520 160 H N 1.708 120.677 119.070 -0.168 0.000 2.505 160 H HA 0.406 5.039 4.556 0.128 0.000 0.289 160 H C -0.046 175.244 175.328 -0.065 0.000 1.052 160 H CA -0.294 55.656 56.048 -0.164 0.000 1.156 160 H CB -0.697 28.881 29.762 -0.307 0.000 1.507 160 H HN 0.500 nan 8.280 nan 0.000 0.548 161 N N 0.362 119.091 118.700 0.048 0.000 2.735 161 N HA -0.179 4.638 4.740 0.128 0.000 0.248 161 N C -1.081 174.447 175.510 0.030 0.000 1.083 161 N CA 0.441 53.505 53.050 0.023 0.000 0.703 161 N CB -1.160 37.329 38.487 0.004 0.000 1.005 161 N HN 0.405 nan 8.380 nan 0.000 0.550 162 I N 0.126 120.744 120.570 0.080 0.000 2.362 162 I HA 0.570 4.817 4.170 0.128 0.000 0.289 162 I C 0.379 176.579 176.117 0.137 0.000 0.994 162 I CA -0.859 60.481 61.300 0.065 0.000 1.158 162 I CB 1.584 39.657 38.000 0.122 0.000 1.315 162 I HN 0.122 nan 8.210 nan 0.000 0.451 163 A N 4.284 127.129 122.820 0.042 0.000 2.301 163 A HA 0.356 4.753 4.320 0.128 0.000 0.312 163 A C 0.333 177.993 177.584 0.126 0.000 1.182 163 A CA -0.303 51.785 52.037 0.085 0.000 0.826 163 A CB 0.472 19.440 19.000 -0.053 0.000 1.134 163 A HN 0.916 nan 8.150 nan 0.000 0.501 164 H N 1.303 120.421 119.070 0.080 0.000 2.344 164 H HA 0.099 4.732 4.556 0.128 0.000 0.307 164 H C 0.929 176.260 175.328 0.004 0.000 1.057 164 H CA 1.496 57.540 56.048 -0.007 0.000 1.373 164 H CB 0.037 29.743 29.762 -0.094 0.000 1.421 164 H HN 0.818 nan 8.280 nan 0.000 0.532 165 R N -1.141 119.489 120.500 0.216 0.000 3.840 165 R HA -0.172 4.245 4.340 0.128 0.000 0.464 165 R C -0.646 175.709 176.300 0.091 0.000 0.986 165 R CA 1.081 57.234 56.100 0.089 0.000 1.305 165 R CB -1.888 28.427 30.300 0.025 0.000 1.950 165 R HN 0.448 nan 8.270 nan 0.000 0.526 166 D N -0.192 120.397 120.400 0.314 0.000 2.822 166 D HA 0.151 4.868 4.640 0.128 0.000 0.327 166 D C -0.764 175.681 176.300 0.242 0.000 1.577 166 D CA -0.134 53.994 54.000 0.213 0.000 0.785 166 D CB 0.892 41.809 40.800 0.196 0.000 1.199 166 D HN 0.006 nan 8.370 nan 0.000 0.443 167 V N 2.825 122.799 119.914 0.100 0.000 2.458 167 V HA 0.194 4.391 4.120 0.128 0.000 0.287 167 V C 0.544 176.654 176.094 0.026 0.000 1.009 167 V CA 0.663 62.896 62.300 -0.111 0.000 1.091 167 V CB -0.033 31.673 31.823 -0.196 0.000 0.960 167 V HN 0.274 nan 8.190 nan 0.000 0.476 168 K N 4.315 124.742 120.400 0.043 0.000 2.672 168 K HA 0.433 4.830 4.320 0.128 0.000 0.295 168 K C -2.960 173.728 176.600 0.148 0.000 1.042 168 K CA -1.478 54.869 56.287 0.100 0.000 0.869 168 K CB 1.338 33.887 32.500 0.081 0.000 1.541 168 K HN 0.070 nan 8.250 nan 0.000 0.396 169 P HA -0.187 nan 4.420 nan 0.000 0.216 169 P C 0.362 177.821 177.300 0.265 0.000 1.154 169 P CA 1.685 64.998 63.100 0.355 0.000 0.865 169 P CB 0.113 32.033 31.700 0.368 0.000 0.789 170 E N -1.339 118.964 120.200 0.170 0.000 2.338 170 E HA -0.099 4.328 4.350 0.128 0.000 0.197 170 E C 1.147 177.816 176.600 0.114 0.000 1.007 170 E CA 0.890 57.376 56.400 0.142 0.000 0.849 170 E CB -0.690 29.072 29.700 0.103 0.000 0.774 170 E HN 0.446 nan 8.360 nan 0.000 0.506 171 N N -0.578 118.180 118.700 0.097 0.000 2.205 171 N HA 0.160 4.977 4.740 0.128 0.000 0.201 171 N C -0.647 174.870 175.510 0.012 0.000 1.128 171 N CA -0.145 52.938 53.050 0.055 0.000 0.867 171 N CB 0.671 39.188 38.487 0.050 0.000 0.996 171 N HN -0.001 nan 8.380 nan 0.000 0.503 172 L N 2.113 123.355 121.223 0.033 0.000 2.276 172 L HA 0.423 4.840 4.340 0.128 0.000 0.286 172 L C -1.189 175.667 176.870 -0.023 0.000 1.024 172 L CA -0.537 54.289 54.840 -0.023 0.000 0.826 172 L CB 0.964 43.015 42.059 -0.012 0.000 1.211 172 L HN -0.080 nan 8.230 nan 0.000 0.422 173 L N 3.302 124.477 121.223 -0.080 0.000 2.354 173 L HA 0.520 4.937 4.340 0.128 0.000 0.264 173 L C -0.627 176.145 176.870 -0.163 0.000 1.008 173 L CA -0.745 54.072 54.840 -0.039 0.000 0.819 173 L CB 1.717 43.785 42.059 0.014 0.000 1.339 173 L HN 0.220 nan 8.230 nan 0.000 0.420 174 Y N -0.474 119.834 120.300 0.014 0.000 2.361 174 Y HA 0.273 4.899 4.550 0.127 0.000 0.332 174 Y C 1.640 177.547 175.900 0.012 0.000 1.101 174 Y CA -0.064 58.043 58.100 0.011 0.000 1.137 174 Y CB 1.747 40.205 38.460 -0.004 0.000 1.207 174 Y HN 0.789 nan 8.280 nan 0.000 0.463 175 T N -2.103 112.546 114.554 0.159 0.000 2.867 175 T HA -0.009 4.418 4.350 0.128 0.000 0.268 175 T C 0.602 175.354 174.700 0.087 0.000 1.057 175 T CA 1.094 63.247 62.100 0.089 0.000 1.136 175 T CB -0.193 68.711 68.868 0.061 0.000 0.874 175 T HN 0.544 nan 8.240 nan 0.000 0.466 176 S N -1.065 114.702 115.700 0.112 0.000 2.688 176 S HA 0.632 5.179 4.470 0.128 0.000 0.275 176 S C -0.238 174.386 174.600 0.040 0.000 1.175 176 S CA -1.013 57.225 58.200 0.063 0.000 0.818 176 S CB 1.882 65.108 63.200 0.043 0.000 1.157 176 S HN -0.046 nan 8.310 nan 0.000 0.482 177 K N 0.567 120.972 120.400 0.008 0.000 2.404 177 K HA 0.344 4.741 4.320 0.128 0.000 0.194 177 K C 0.127 176.697 176.600 -0.049 0.000 1.023 177 K CA 0.330 56.601 56.287 -0.028 0.000 1.094 177 K CB 0.053 32.543 32.500 -0.016 0.000 0.841 177 K HN 0.521 nan 8.250 nan 0.000 0.523 178 E N 0.147 120.329 120.200 -0.030 0.000 2.312 178 E HA 0.033 4.460 4.350 0.128 0.000 0.259 178 E C 0.444 177.015 176.600 -0.048 0.000 1.122 178 E CA -0.162 56.219 56.400 -0.030 0.000 0.922 178 E CB 0.661 30.356 29.700 -0.009 0.000 1.109 178 E HN -0.092 nan 8.360 nan 0.000 0.442 179 K N 0.734 121.110 120.400 -0.040 0.000 2.209 179 K HA -0.144 4.253 4.320 0.128 0.000 0.204 179 K C 0.681 177.269 176.600 -0.021 0.000 1.048 179 K CA 1.397 57.657 56.287 -0.044 0.000 0.940 179 K CB 0.150 32.631 32.500 -0.031 0.000 0.729 179 K HN 0.394 nan 8.250 nan 0.000 0.451 180 D N -0.352 120.048 120.400 0.001 0.000 2.342 180 D HA 0.044 4.761 4.640 0.128 0.000 0.221 180 D C 0.073 176.410 176.300 0.062 0.000 1.101 180 D CA -0.214 53.803 54.000 0.027 0.000 0.837 180 D CB -0.127 40.685 40.800 0.019 0.000 0.938 180 D HN 0.061 nan 8.370 nan 0.000 0.508 181 A N 0.318 123.182 122.820 0.073 0.000 2.555 181 A HA 0.312 4.709 4.320 0.128 0.000 0.233 181 A C 0.240 177.992 177.584 0.280 0.000 1.060 181 A CA -0.159 51.978 52.037 0.166 0.000 0.759 181 A CB 0.417 19.523 19.000 0.176 0.000 0.995 181 A HN 0.133 nan 8.150 nan 0.000 0.506 182 V N 3.316 123.363 119.914 0.221 0.000 2.427 182 V HA 0.294 4.491 4.120 0.128 0.000 0.286 182 V C 0.078 176.172 176.094 -0.000 0.000 1.034 182 V CA -0.645 61.740 62.300 0.142 0.000 0.893 182 V CB 1.288 33.119 31.823 0.014 0.000 0.982 182 V HN 0.801 nan 8.190 nan 0.000 0.452 183 L N 6.250 127.374 121.223 -0.165 0.000 2.360 183 L HA 0.434 4.851 4.340 0.128 0.000 0.276 183 L C -0.040 176.775 176.870 -0.090 0.000 1.121 183 L CA 0.638 55.170 54.840 -0.513 0.000 0.845 183 L CB 0.055 41.780 42.059 -0.557 0.000 1.143 183 L HN 0.650 nan 8.230 nan 0.000 0.452 184 K N 4.567 124.879 120.400 -0.147 0.000 2.477 184 K HA 0.518 4.915 4.320 0.128 0.000 0.255 184 K C -1.612 174.958 176.600 -0.049 0.000 0.952 184 K CA -1.070 55.200 56.287 -0.029 0.000 0.826 184 K CB 2.373 34.866 32.500 -0.011 0.000 1.331 184 K HN 0.414 nan 8.250 nan 0.000 0.437 185 L N 0.819 122.032 121.223 -0.017 0.000 2.307 185 L HA 0.498 4.915 4.340 0.128 0.000 0.282 185 L C -0.288 176.580 176.870 -0.005 0.000 1.051 185 L CA 0.664 55.468 54.840 -0.061 0.000 0.804 185 L CB 1.699 43.684 42.059 -0.123 0.000 1.197 185 L HN 0.720 nan 8.230 nan 0.000 0.431 186 T N 2.170 116.705 114.554 -0.033 0.000 2.716 186 T HA 0.482 4.909 4.350 0.128 0.000 0.286 186 T C -1.680 172.966 174.700 -0.090 0.000 1.052 186 T CA -0.112 61.984 62.100 -0.007 0.000 1.024 186 T CB 0.842 69.766 68.868 0.094 0.000 1.349 186 T HN 0.856 nan 8.240 nan 0.000 0.525 187 D N 0.319 120.666 120.400 -0.089 0.000 4.494 187 D HA -0.136 4.581 4.640 0.128 0.000 0.243 187 D C -0.756 175.328 176.300 -0.360 0.000 1.082 187 D CA 0.269 54.225 54.000 -0.073 0.000 1.170 187 D CB -1.346 39.458 40.800 0.005 0.000 0.792 187 D HN 0.397 nan 8.370 nan 0.000 0.376 188 F N 1.140 120.984 119.950 -0.177 0.000 2.713 188 F HA 0.382 4.987 4.527 0.130 0.000 0.294 188 F C 2.215 177.932 175.800 -0.138 0.000 1.152 188 F CA 0.212 58.090 58.000 -0.203 0.000 1.385 188 F CB 0.571 39.523 39.000 -0.080 0.000 0.981 188 F HN 0.387 nan 8.300 nan 0.000 0.514 189 G N -0.436 108.301 108.800 -0.106 0.000 2.448 189 G HA2 -0.234 3.803 3.960 0.128 0.000 0.219 189 G HA3 -0.234 3.803 3.960 0.128 0.000 0.219 189 G C 1.153 175.778 174.900 -0.458 0.000 1.127 189 G CA 0.686 45.628 45.100 -0.263 0.000 0.766 189 G HN 0.346 nan 8.290 nan 0.000 0.552 190 F N 1.142 121.039 119.950 -0.089 0.000 2.678 190 F HA 0.569 5.173 4.527 0.128 0.000 0.305 190 F C 1.592 177.347 175.800 -0.074 0.000 1.090 190 F CA -0.961 56.999 58.000 -0.067 0.000 1.272 190 F CB 0.198 39.153 39.000 -0.074 0.000 1.060 190 F HN 0.131 nan 8.300 nan 0.000 0.576 191 A N 1.263 124.099 122.820 0.026 0.000 2.483 191 A HA 0.351 4.748 4.320 0.128 0.000 0.238 191 A C 0.226 177.754 177.584 -0.094 0.000 1.070 191 A CA 0.115 52.135 52.037 -0.029 0.000 0.770 191 A CB 0.209 19.247 19.000 0.063 0.000 1.008 191 A HN 0.318 nan 8.150 nan 0.000 0.497 192 K N 1.063 121.354 120.400 -0.182 0.000 2.513 192 K HA 0.372 4.769 4.320 0.128 0.000 0.251 192 K C -0.734 175.750 176.600 -0.192 0.000 0.939 192 K CA -0.505 55.702 56.287 -0.134 0.000 0.793 192 K CB 1.480 33.973 32.500 -0.012 0.000 1.241 192 K HN 0.849 nan 8.250 nan 0.000 0.431 218 K N 1.999 122.398 120.400 -0.002 0.000 2.103 218 K HA -0.195 4.202 4.320 0.128 0.000 0.207 218 K C 1.469 178.072 176.600 0.004 0.000 1.048 218 K CA 1.385 57.666 56.287 -0.010 0.000 0.930 218 K CB -0.200 32.312 32.500 0.019 0.000 0.716 218 K HN 0.524 nan 8.250 nan 0.000 0.444 219 Y N 2.808 123.073 120.300 -0.058 0.000 2.097 219 Y HA -0.292 4.335 4.550 0.128 0.000 0.282 219 Y C 1.767 177.628 175.900 -0.064 0.000 1.152 219 Y CA 1.753 59.817 58.100 -0.061 0.000 1.136 219 Y CB -0.340 38.077 38.460 -0.072 0.000 0.975 219 Y HN 0.078 nan 8.280 nan 0.000 0.498 220 D N 0.030 120.305 120.400 -0.208 0.000 2.117 220 D HA -0.165 4.552 4.640 0.128 0.000 0.197 220 D C 2.064 178.204 176.300 -0.268 0.000 0.987 220 D CA 1.605 55.447 54.000 -0.263 0.000 0.829 220 D CB -0.226 40.518 40.800 -0.093 0.000 0.961 220 D HN 0.400 nan 8.370 nan 0.000 0.460 221 K N 0.396 120.632 120.400 -0.272 0.000 2.148 221 K HA -0.067 4.330 4.320 0.128 0.000 0.204 221 K C 2.123 178.654 176.600 -0.115 0.000 1.050 221 K CA 1.142 57.206 56.287 -0.371 0.000 0.942 221 K CB -0.004 32.136 32.500 -0.600 0.000 0.724 221 K HN 0.110 nan 8.250 nan 0.000 0.446 222 S N -0.010 115.600 115.700 -0.150 0.000 2.481 222 S HA -0.097 4.450 4.470 0.128 0.000 0.231 222 S C 2.075 176.628 174.600 -0.079 0.000 0.996 222 S CA 0.702 58.860 58.200 -0.071 0.000 0.942 222 S CB -0.493 62.668 63.200 -0.066 0.000 0.768 222 S HN 0.287 nan 8.310 nan 0.000 0.520 223 C N 1.889 121.058 119.300 -0.219 0.000 2.435 223 C HA 0.048 4.585 4.460 0.128 0.000 0.279 223 C C 2.410 177.437 174.990 0.061 0.000 1.321 223 C CA 0.381 59.312 59.018 -0.144 0.000 1.752 223 C CB -1.162 26.395 27.740 -0.304 0.000 1.959 223 C HN 0.560 nan 8.230 nan 0.000 0.500 224 D N 0.809 121.253 120.400 0.073 0.000 2.123 224 D HA -0.062 4.655 4.640 0.128 0.000 0.200 224 D C 2.201 178.531 176.300 0.050 0.000 0.976 224 D CA 1.079 55.137 54.000 0.096 0.000 0.831 224 D CB -0.294 40.621 40.800 0.190 0.000 0.974 224 D HN 0.295 nan 8.370 nan 0.000 0.469 225 M N -0.833 118.814 119.600 0.079 0.000 2.117 225 M HA -0.105 4.452 4.480 0.128 0.000 0.262 225 M C 2.144 178.492 176.300 0.080 0.000 1.065 225 M CA 0.790 56.107 55.300 0.028 0.000 1.114 225 M CB -1.397 31.245 32.600 0.071 0.000 1.361 225 M HN 0.215 nan 8.290 nan 0.000 0.408 226 W N 1.352 122.630 121.300 -0.038 0.000 2.335 226 W HA -0.188 4.547 4.660 0.125 0.000 0.311 226 W C 2.497 179.017 176.519 0.001 0.000 1.213 226 W CA 2.217 59.553 57.345 -0.015 0.000 1.274 226 W CB -0.400 29.041 29.460 -0.031 0.000 1.148 226 W HN 0.152 nan 8.180 nan 0.000 0.498 227 S N 0.690 116.525 115.700 0.225 0.000 2.380 227 S HA -0.258 4.289 4.470 0.128 0.000 0.229 227 S C 1.675 176.221 174.600 -0.090 0.000 1.043 227 S CA 1.759 59.981 58.200 0.037 0.000 1.038 227 S CB -0.742 62.513 63.200 0.092 0.000 0.872 227 S HN 0.157 nan 8.310 nan 0.000 0.456 228 L N 1.261 122.426 121.223 -0.096 0.000 2.046 228 L HA -0.009 4.408 4.340 0.128 0.000 0.208 228 L C 2.592 179.434 176.870 -0.045 0.000 1.077 228 L CA 1.836 56.604 54.840 -0.119 0.000 0.747 228 L CB -1.614 40.250 42.059 -0.325 0.000 0.896 228 L HN 0.386 nan 8.230 nan 0.000 0.432 229 G N -1.261 107.482 108.800 -0.096 0.000 2.418 229 G HA2 -0.182 3.855 3.960 0.128 0.000 0.217 229 G HA3 -0.182 3.855 3.960 0.128 0.000 0.217 229 G C 1.646 176.475 174.900 -0.119 0.000 1.158 229 G CA 1.053 46.100 45.100 -0.088 0.000 0.771 229 G HN 0.269 nan 8.290 nan 0.000 0.545 230 V N 1.587 121.309 119.914 -0.320 0.000 2.295 230 V HA -0.142 4.055 4.120 0.128 0.000 0.246 230 V C 2.812 178.894 176.094 -0.020 0.000 1.049 230 V CA 1.187 63.308 62.300 -0.299 0.000 1.024 230 V CB -0.382 31.143 31.823 -0.496 0.000 0.648 230 V HN 0.258 nan 8.190 nan 0.000 0.447 231 I N -0.340 120.263 120.570 0.055 0.000 2.163 231 I HA -0.314 3.933 4.170 0.128 0.000 0.243 231 I C 2.440 178.749 176.117 0.320 0.000 1.085 231 I CA 2.167 63.625 61.300 0.263 0.000 1.347 231 I CB -1.014 37.126 38.000 0.234 0.000 1.044 231 I HN 0.381 nan 8.210 nan 0.000 0.408 232 M N -0.464 119.270 119.600 0.223 0.000 2.108 232 M HA -0.304 4.253 4.480 0.128 0.000 0.261 232 M C 2.549 178.998 176.300 0.248 0.000 1.066 232 M CA 1.888 57.327 55.300 0.232 0.000 1.107 232 M CB -0.406 32.290 32.600 0.160 0.000 1.356 232 M HN 0.166 nan 8.290 nan 0.000 0.406 233 Y N 1.247 121.620 120.300 0.121 0.000 2.070 233 Y HA -0.267 4.358 4.550 0.125 0.000 0.280 233 Y C 1.897 177.875 175.900 0.131 0.000 1.148 233 Y CA 2.448 60.663 58.100 0.192 0.000 1.125 233 Y CB -0.471 37.993 38.460 0.008 0.000 0.975 233 Y HN 0.246 nan 8.280 nan 0.000 0.492 234 I N -0.309 120.454 120.570 0.323 0.000 2.264 234 I HA -0.354 3.893 4.170 0.128 0.000 0.248 234 I C 2.459 178.737 176.117 0.269 0.000 1.111 234 I CA 1.292 62.700 61.300 0.181 0.000 1.382 234 I CB -0.574 37.426 38.000 -0.000 0.000 1.060 234 I HN 0.294 nan 8.210 nan 0.000 0.418 235 L N 0.248 121.731 121.223 0.434 0.000 2.131 235 L HA -0.203 4.214 4.340 0.128 0.000 0.210 235 L C 2.333 179.355 176.870 0.252 0.000 1.092 235 L CA 1.457 56.548 54.840 0.419 0.000 0.759 235 L CB -0.234 42.049 42.059 0.373 0.000 0.903 235 L HN 0.325 nan 8.230 nan 0.000 0.435 236 L N -1.318 119.905 121.223 0.001 0.000 2.509 236 L HA -0.083 4.334 4.340 0.128 0.000 0.222 236 L C 1.981 178.505 176.870 -0.576 0.000 1.123 236 L CA 0.268 54.940 54.840 -0.280 0.000 0.856 236 L CB -0.022 41.763 42.059 -0.457 0.000 0.985 236 L HN 0.527 nan 8.230 nan 0.000 0.456 237 C N -4.807 114.191 119.300 -0.504 0.000 4.272 237 C HA 0.605 5.142 4.460 0.128 0.000 0.504 237 C C 1.564 176.411 174.990 -0.238 0.000 1.555 237 C CA 0.133 58.779 59.018 -0.620 0.000 2.276 237 C CB 0.634 27.625 27.740 -1.248 0.000 3.414 237 C HN 0.526 nan 8.230 nan 0.000 0.636 238 G N 1.247 109.986 108.800 -0.102 0.000 2.176 238 G HA2 -0.073 3.964 3.960 0.128 0.000 0.232 238 G HA3 -0.073 3.964 3.960 0.128 0.000 0.232 238 G C -0.286 174.734 174.900 0.199 0.000 0.986 238 G CA 0.597 45.737 45.100 0.066 0.000 0.643 238 G HN 1.588 nan 8.290 nan 0.000 0.522 239 F N -0.621 119.418 119.950 0.148 0.000 2.599 239 F HA 0.913 5.516 4.527 0.128 0.000 0.311 239 F C -2.804 173.098 175.800 0.171 0.000 1.076 239 F CA -3.068 55.026 58.000 0.158 0.000 0.937 239 F CB 1.407 40.501 39.000 0.156 0.000 1.282 239 F HN -0.009 nan 8.300 nan 0.000 0.460 240 P HA 0.295 nan 4.420 nan 0.000 0.281 240 P C -2.459 174.463 177.300 -0.630 0.000 1.264 240 P CA -1.873 60.956 63.100 -0.451 0.000 0.824 240 P CB 1.085 32.167 31.700 -1.029 0.000 1.092 241 P HA 0.048 nan 4.420 nan 0.000 0.247 241 P C -0.286 176.731 177.300 -0.471 0.000 1.225 241 P CA 0.676 63.098 63.100 -1.130 0.000 0.768 241 P CB -0.362 30.590 31.700 -1.247 0.000 1.020 265 F N 1.742 121.498 119.950 -0.324 0.000 2.366 265 F HA 0.381 4.985 4.527 0.129 0.000 0.357 265 F C -1.996 173.683 175.800 -0.201 0.000 1.107 265 F CA -1.754 55.801 58.000 -0.742 0.000 1.208 265 F CB 1.791 40.276 39.000 -0.859 0.000 1.464 265 F HN 0.087 nan 8.300 nan 0.000 0.501 266 P HA 0.060 nan 4.420 nan 0.000 0.271 266 P C -0.281 177.236 177.300 0.362 0.000 1.218 266 P CA -0.219 63.050 63.100 0.281 0.000 0.780 266 P CB 0.682 32.568 31.700 0.310 0.000 0.901 267 N N 3.108 121.935 118.700 0.212 0.000 2.503 267 N HA 0.108 4.925 4.740 0.128 0.000 0.267 267 N C -1.492 174.085 175.510 0.112 0.000 1.214 267 N CA -0.957 52.184 53.050 0.151 0.000 0.959 267 N CB 0.499 39.046 38.487 0.100 0.000 1.142 267 N HN 0.396 nan 8.380 nan 0.000 0.455 268 P HA 0.139 nan 4.420 nan 0.000 0.257 268 P C 0.341 177.520 177.300 -0.202 0.000 1.241 268 P CA 0.523 63.613 63.100 -0.017 0.000 0.816 268 P CB 0.503 32.203 31.700 0.000 0.000 1.150 269 E N -0.246 119.820 120.200 -0.223 0.000 2.085 269 E HA -0.162 4.264 4.350 0.128 0.000 0.194 269 E C 0.960 177.288 176.600 -0.454 0.000 0.994 269 E CA 1.573 57.669 56.400 -0.506 0.000 0.801 269 E CB -0.642 28.966 29.700 -0.154 0.000 0.743 269 E HN 0.400 nan 8.360 nan 0.000 0.453 270 W N -0.276 120.966 121.300 -0.097 0.000 3.278 270 W HA 0.236 4.971 4.660 0.125 0.000 0.308 270 W C 2.039 178.527 176.519 -0.053 0.000 1.253 270 W CA -0.097 57.209 57.345 -0.064 0.000 1.759 270 W CB 0.265 29.742 29.460 0.028 0.000 1.093 270 W HN -0.084 nan 8.180 nan 0.000 0.648 271 S N 0.640 116.402 115.700 0.103 0.000 2.370 271 S HA -0.208 4.339 4.470 0.128 0.000 0.226 271 S C 1.292 175.929 174.600 0.062 0.000 1.033 271 S CA 1.542 59.791 58.200 0.082 0.000 1.011 271 S CB -0.153 63.079 63.200 0.052 0.000 0.852 271 S HN 0.403 nan 8.310 nan 0.000 0.457 272 E N 0.348 120.573 120.200 0.042 0.000 2.501 272 E HA 0.158 4.585 4.350 0.128 0.000 0.201 272 E C -0.575 176.037 176.600 0.020 0.000 1.016 272 E CA -0.180 56.240 56.400 0.032 0.000 0.920 272 E CB 0.611 30.333 29.700 0.038 0.000 1.023 272 E HN 0.167 nan 8.360 nan 0.000 0.474 273 V N 1.834 121.762 119.914 0.023 0.000 2.637 273 V HA -0.029 4.168 4.120 0.128 0.000 0.296 273 V C 0.812 176.917 176.094 0.017 0.000 1.046 273 V CA -0.108 62.202 62.300 0.016 0.000 1.066 273 V CB 1.421 33.257 31.823 0.022 0.000 0.968 273 V HN 0.143 nan 8.190 nan 0.000 0.483 274 S N 2.968 118.687 115.700 0.033 0.000 2.806 274 S HA -0.114 4.433 4.470 0.128 0.000 0.334 274 S C 1.372 175.940 174.600 -0.054 0.000 1.226 274 S CA -0.097 58.122 58.200 0.032 0.000 1.017 274 S CB 0.172 63.446 63.200 0.124 0.000 0.712 274 S HN 0.838 nan 8.310 nan 0.000 0.491 275 E N 3.132 123.308 120.200 -0.040 0.000 2.051 275 E HA -0.122 4.305 4.350 0.128 0.000 0.192 275 E C 1.600 178.145 176.600 -0.093 0.000 0.991 275 E CA 1.432 57.784 56.400 -0.080 0.000 0.799 275 E CB -0.414 29.262 29.700 -0.040 0.000 0.748 275 E HN 0.692 nan 8.360 nan 0.000 0.449 276 D N 0.273 120.667 120.400 -0.011 0.000 2.158 276 D HA -0.138 4.578 4.640 0.128 0.000 0.197 276 D C 1.731 177.926 176.300 -0.175 0.000 0.995 276 D CA 1.655 55.693 54.000 0.063 0.000 0.846 276 D CB -0.162 40.778 40.800 0.233 0.000 0.941 276 D HN 0.207 nan 8.370 nan 0.000 0.456 277 A N 0.378 122.935 122.820 -0.438 0.000 1.897 277 A HA -0.153 4.244 4.320 0.128 0.000 0.215 277 A C 2.000 179.228 177.584 -0.593 0.000 1.181 277 A CA 1.228 52.705 52.037 -0.932 0.000 0.620 277 A CB -0.250 18.250 19.000 -0.834 0.000 0.821 277 A HN 0.111 nan 8.150 nan 0.000 0.443 278 K N -0.631 119.472 120.400 -0.496 0.000 2.097 278 K HA -0.146 4.251 4.320 0.128 0.000 0.205 278 K C 2.345 178.700 176.600 -0.407 0.000 1.050 278 K CA 1.304 57.151 56.287 -0.734 0.000 0.938 278 K CB -0.123 31.740 32.500 -1.061 0.000 0.718 278 K HN 0.620 nan 8.250 nan 0.000 0.442 279 Q N 0.921 120.564 119.800 -0.261 0.000 2.119 279 Q HA -0.158 4.258 4.340 0.128 0.000 0.201 279 Q C 2.129 178.059 176.000 -0.117 0.000 0.972 279 Q CA 1.005 56.742 55.803 -0.109 0.000 0.847 279 Q CB 0.071 28.807 28.738 -0.004 0.000 0.903 279 Q HN 0.191 nan 8.270 nan 0.000 0.433 280 L N 0.691 121.735 121.223 -0.298 0.000 2.056 280 L HA -0.101 4.316 4.340 0.128 0.000 0.207 280 L C 2.078 178.839 176.870 -0.181 0.000 1.078 280 L CA 1.421 56.008 54.840 -0.421 0.000 0.749 280 L CB -0.482 41.086 42.059 -0.817 0.000 0.901 280 L HN 0.240 nan 8.230 nan 0.000 0.433 281 I N -0.602 119.877 120.570 -0.153 0.000 2.163 281 I HA -0.352 3.895 4.170 0.128 0.000 0.243 281 I C 2.652 178.810 176.117 0.068 0.000 1.085 281 I CA 1.372 62.679 61.300 0.011 0.000 1.347 281 I CB -0.297 37.793 38.000 0.150 0.000 1.044 281 I HN 0.265 nan 8.210 nan 0.000 0.408 282 R N 0.372 120.927 120.500 0.091 0.000 2.105 282 R HA -0.148 4.269 4.340 0.128 0.000 0.239 282 R C 2.237 178.576 176.300 0.064 0.000 1.135 282 R CA 1.286 57.443 56.100 0.095 0.000 0.967 282 R CB -0.344 30.018 30.300 0.102 0.000 0.861 282 R HN 0.374 nan 8.270 nan 0.000 0.442 283 L N 0.346 121.598 121.223 0.048 0.000 2.291 283 L HA -0.103 4.314 4.340 0.128 0.000 0.214 283 L C 2.032 178.952 176.870 0.084 0.000 1.120 283 L CA 0.743 55.622 54.840 0.066 0.000 0.799 283 L CB -0.146 41.954 42.059 0.068 0.000 0.925 283 L HN 0.185 nan 8.230 nan 0.000 0.446 284 L N -1.051 120.216 121.223 0.073 0.000 2.249 284 L HA -0.039 4.378 4.340 0.128 0.000 0.207 284 L C 1.887 178.810 176.870 0.089 0.000 1.090 284 L CA 0.509 55.399 54.840 0.082 0.000 0.802 284 L CB -0.033 42.062 42.059 0.060 0.000 0.947 284 L HN 0.215 nan 8.230 nan 0.000 0.453 285 L N -0.318 120.943 121.223 0.062 0.000 2.611 285 L HA 0.091 4.508 4.340 0.128 0.000 0.229 285 L C 0.363 177.332 176.870 0.166 0.000 1.137 285 L CA -0.225 54.666 54.840 0.086 0.000 0.901 285 L CB -0.169 41.871 42.059 -0.032 0.000 1.098 285 L HN 0.064 nan 8.230 nan 0.000 0.456 286 K N 0.998 121.479 120.400 0.136 0.000 2.476 286 K HA -0.094 4.303 4.320 0.128 0.000 0.273 286 K C 1.322 178.006 176.600 0.140 0.000 1.056 286 K CA 0.321 56.677 56.287 0.116 0.000 1.150 286 K CB 0.572 33.132 32.500 0.101 0.000 0.838 286 K HN 0.045 nan 8.250 nan 0.000 0.486 287 T N 1.358 115.974 114.554 0.103 0.000 2.720 287 T HA -0.175 4.252 4.350 0.128 0.000 0.268 287 T C 0.520 175.256 174.700 0.059 0.000 1.037 287 T CA 1.263 63.412 62.100 0.082 0.000 1.144 287 T CB -0.078 68.820 68.868 0.051 0.000 0.864 287 T HN 0.503 nan 8.240 nan 0.000 0.444 288 D N 1.198 121.632 120.400 0.057 0.000 2.338 288 D HA 0.111 4.828 4.640 0.128 0.000 0.255 288 D C -1.806 174.537 176.300 0.072 0.000 1.237 288 D CA -2.340 51.690 54.000 0.051 0.000 0.883 288 D CB 1.544 42.369 40.800 0.041 0.000 1.087 288 D HN 0.059 nan 8.370 nan 0.000 0.485 289 P HA -0.139 nan 4.420 nan 0.000 0.218 289 P C 1.306 178.664 177.300 0.097 0.000 1.148 289 P CA 1.458 64.624 63.100 0.111 0.000 0.822 289 P CB 0.025 31.854 31.700 0.214 0.000 0.784 290 T N -3.361 111.243 114.554 0.083 0.000 3.035 290 T HA -0.053 4.374 4.350 0.128 0.000 0.268 290 T C 1.477 176.213 174.700 0.060 0.000 1.109 290 T CA 0.935 63.075 62.100 0.066 0.000 1.119 290 T CB -0.682 68.215 68.868 0.048 0.000 0.900 290 T HN 0.212 nan 8.240 nan 0.000 0.503 291 E N 0.233 120.471 120.200 0.064 0.000 2.447 291 E HA 0.166 4.593 4.350 0.128 0.000 0.195 291 E C 0.734 177.380 176.600 0.077 0.000 1.028 291 E CA -0.292 56.146 56.400 0.064 0.000 0.876 291 E CB 0.300 30.035 29.700 0.058 0.000 0.885 291 E HN 0.484 nan 8.360 nan 0.000 0.500 292 R N 1.197 121.750 120.500 0.088 0.000 2.643 292 R HA 0.095 4.512 4.340 0.128 0.000 0.270 292 R C -0.130 176.231 176.300 0.102 0.000 1.061 292 R CA -0.506 55.655 56.100 0.103 0.000 1.107 292 R CB 0.407 30.777 30.300 0.118 0.000 0.999 292 R HN -0.022 nan 8.270 nan 0.000 0.460 293 L N 2.045 123.338 121.223 0.116 0.000 2.543 293 L HA -0.051 4.366 4.340 0.128 0.000 0.285 293 L C 0.877 177.831 176.870 0.139 0.000 1.236 293 L CA 0.996 55.917 54.840 0.136 0.000 0.871 293 L CB 0.611 42.772 42.059 0.171 0.000 1.121 293 L HN 0.786 nan 8.230 nan 0.000 0.501 294 T N 0.815 115.454 114.554 0.141 0.000 2.788 294 T HA 0.187 4.614 4.350 0.128 0.000 0.280 294 T C 1.188 176.002 174.700 0.189 0.000 0.984 294 T CA -0.434 61.755 62.100 0.147 0.000 0.972 294 T CB 0.567 69.510 68.868 0.125 0.000 1.039 294 T HN 0.460 nan 8.240 nan 0.000 0.530 295 I N 0.824 121.507 120.570 0.188 0.000 2.315 295 I HA -0.030 4.217 4.170 0.128 0.000 0.248 295 I C 2.485 178.739 176.117 0.228 0.000 1.117 295 I CA 1.671 63.075 61.300 0.174 0.000 1.404 295 I CB -1.099 36.947 38.000 0.077 0.000 1.071 295 I HN 0.905 nan 8.210 nan 0.000 0.419 296 T N 0.181 114.843 114.554 0.180 0.000 2.720 296 T HA -0.228 4.199 4.350 0.128 0.000 0.268 296 T C 1.824 176.624 174.700 0.167 0.000 1.037 296 T CA 1.707 63.900 62.100 0.154 0.000 1.144 296 T CB -0.225 68.712 68.868 0.115 0.000 0.864 296 T HN 0.466 nan 8.240 nan 0.000 0.444 297 Q N -0.415 119.493 119.800 0.179 0.000 2.172 297 Q HA 0.038 4.455 4.340 0.128 0.000 0.200 297 Q C 1.957 178.098 176.000 0.236 0.000 0.964 297 Q CA 0.942 56.852 55.803 0.179 0.000 0.855 297 Q CB -0.262 28.573 28.738 0.162 0.000 0.918 297 Q HN 0.564 nan 8.270 nan 0.000 0.444 298 F N 0.687 120.705 119.950 0.114 0.000 2.102 298 F HA -0.218 4.386 4.527 0.128 0.000 0.298 298 F C 1.907 177.794 175.800 0.144 0.000 1.105 298 F CA 1.134 59.205 58.000 0.118 0.000 1.239 298 F CB 0.079 39.127 39.000 0.081 0.000 0.991 298 F HN 0.024 nan 8.300 nan 0.000 0.474 299 M N 0.345 120.114 119.600 0.280 0.000 2.296 299 M HA -0.127 4.430 4.480 0.128 0.000 0.265 299 M C 1.331 177.669 176.300 0.064 0.000 1.064 299 M CA 1.063 56.457 55.300 0.157 0.000 1.109 299 M CB -1.380 31.346 32.600 0.209 0.000 1.396 299 M HN 0.201 nan 8.290 nan 0.000 0.430 300 N N -0.712 118.039 118.700 0.085 0.000 2.422 300 N HA -0.049 4.768 4.740 0.128 0.000 0.181 300 N C 0.525 176.056 175.510 0.035 0.000 1.080 300 N CA 0.207 53.289 53.050 0.054 0.000 0.893 300 N CB -0.264 38.258 38.487 0.059 0.000 0.973 300 N HN 0.390 nan 8.380 nan 0.000 0.456 301 H N 1.972 121.016 119.070 -0.042 0.000 2.928 301 H HA 0.013 4.646 4.556 0.129 0.000 0.338 301 H C -1.416 173.896 175.328 -0.026 0.000 1.047 301 H CA -0.838 55.186 56.048 -0.040 0.000 1.435 301 H CB 1.446 31.159 29.762 -0.081 0.000 1.428 301 H HN -0.052 nan 8.280 nan 0.000 0.590 302 P HA -0.164 nan 4.420 nan 0.000 0.218 302 P C 1.233 178.602 177.300 0.115 0.000 1.146 302 P CA 1.240 64.312 63.100 -0.047 0.000 0.813 302 P CB -0.128 31.501 31.700 -0.118 0.000 0.778 303 W N -0.642 120.745 121.300 0.145 0.000 2.584 303 W HA -0.010 4.726 4.660 0.127 0.000 0.264 303 W C 1.607 178.087 176.519 -0.065 0.000 1.264 303 W CA 0.772 58.148 57.345 0.051 0.000 1.306 303 W CB -0.021 29.479 29.460 0.067 0.000 1.110 303 W HN -0.225 nan 8.180 nan 0.000 0.606 304 I N -0.093 120.520 120.570 0.072 0.000 2.522 304 I HA -0.131 4.116 4.170 0.128 0.000 0.240 304 I C 2.024 178.074 176.117 -0.112 0.000 1.078 304 I CA 1.104 62.322 61.300 -0.137 0.000 1.422 304 I CB -1.639 36.146 38.000 -0.358 0.000 1.188 304 I HN -0.051 nan 8.210 nan 0.000 0.442 305 N N 0.918 119.583 118.700 -0.057 0.000 2.137 305 N HA -0.206 4.611 4.740 0.128 0.000 0.190 305 N C 1.119 176.594 175.510 -0.059 0.000 1.017 305 N CA 1.357 54.383 53.050 -0.041 0.000 0.859 305 N CB 0.145 38.619 38.487 -0.021 0.000 1.002 305 N HN 0.269 nan 8.380 nan 0.000 0.428 306 Q N -0.586 119.168 119.800 -0.076 0.000 2.263 306 Q HA 0.163 4.580 4.340 0.128 0.000 0.337 306 Q C 0.790 176.695 176.000 -0.159 0.000 0.906 306 Q CA -0.079 55.669 55.803 -0.092 0.000 1.124 306 Q CB 0.627 29.325 28.738 -0.066 0.000 1.255 306 Q HN 0.445 nan 8.270 nan 0.000 0.435 307 S N -0.772 114.796 115.700 -0.219 0.000 2.420 307 S HA -0.155 4.392 4.470 0.128 0.000 0.237 307 S C 1.741 176.168 174.600 -0.287 0.000 1.023 307 S CA 1.037 59.022 58.200 -0.360 0.000 0.991 307 S CB -0.167 62.813 63.200 -0.367 0.000 0.792 307 S HN 0.400 nan 8.310 nan 0.000 0.488 308 M N 0.835 120.325 119.600 -0.184 0.000 2.562 308 M HA 0.118 4.675 4.480 0.128 0.000 0.257 308 M C 0.767 176.992 176.300 -0.126 0.000 1.099 308 M CA 0.587 55.803 55.300 -0.141 0.000 1.099 308 M CB 0.002 32.544 32.600 -0.096 0.000 1.427 308 M HN 0.223 nan 8.290 nan 0.000 0.489 309 V N -1.038 118.798 119.914 -0.130 0.000 3.380 309 V HA 0.143 4.340 4.120 0.128 0.000 0.307 309 V C 0.756 176.784 176.094 -0.109 0.000 1.434 309 V CA -0.228 62.012 62.300 -0.100 0.000 1.075 309 V CB 0.106 31.887 31.823 -0.071 0.000 0.954 309 V HN 0.027 nan 8.190 nan 0.000 0.444 310 V N 3.000 122.811 119.914 -0.172 0.000 2.788 310 V HA 0.084 4.281 4.120 0.128 0.000 0.307 310 V C -1.856 174.166 176.094 -0.121 0.000 1.069 310 V CA -0.686 61.506 62.300 -0.180 0.000 1.173 310 V CB 0.688 32.261 31.823 -0.416 0.000 0.925 310 V HN 0.363 nan 8.190 nan 0.000 0.492 311 P HA 0.081 nan 4.420 nan 0.000 0.266 311 P C -0.239 177.013 177.300 -0.079 0.000 1.195 311 P CA 0.082 63.151 63.100 -0.052 0.000 0.768 311 P CB 0.263 31.954 31.700 -0.015 0.000 0.838 312 Q N 0.278 120.030 119.800 -0.080 0.000 2.292 312 Q HA 0.050 4.467 4.340 0.128 0.000 0.247 312 Q C 0.360 176.309 176.000 -0.086 0.000 0.911 312 Q CA -0.015 55.729 55.803 -0.098 0.000 0.948 312 Q CB -0.478 28.209 28.738 -0.084 0.000 1.093 312 Q HN 0.490 nan 8.270 nan 0.000 0.428 313 T N -0.200 114.311 114.554 -0.072 0.000 2.870 313 T HA 0.204 4.631 4.350 0.128 0.000 0.300 313 T C -2.296 172.362 174.700 -0.072 0.000 0.989 313 T CA -1.839 60.229 62.100 -0.053 0.000 1.139 313 T CB 0.759 69.612 68.868 -0.025 0.000 0.920 313 T HN 0.022 nan 8.240 nan 0.000 0.537 314 P HA 0.144 nan 4.420 nan 0.000 0.263 314 P C -0.635 176.636 177.300 -0.048 0.000 1.195 314 P CA -0.504 62.556 63.100 -0.067 0.000 0.762 314 P CB 0.407 32.065 31.700 -0.070 0.000 0.799 315 L N 4.062 125.263 121.223 -0.037 0.000 2.387 315 L HA 0.257 4.674 4.340 0.128 0.000 0.266 315 L C 1.685 178.586 176.870 0.052 0.000 1.059 315 L CA -0.358 54.502 54.840 0.034 0.000 0.801 315 L CB -0.064 42.007 42.059 0.020 0.000 1.223 315 L HN 0.379 nan 8.230 nan 0.000 0.456 316 H N -0.842 118.197 119.070 -0.051 0.000 2.548 316 H HA 0.057 4.688 4.556 0.126 0.000 0.265 316 H C 1.483 176.815 175.328 0.007 0.000 0.969 316 H CA 0.802 56.838 56.048 -0.020 0.000 1.155 316 H CB -0.033 29.711 29.762 -0.031 0.000 1.394 316 H HN 0.671 nan 8.280 nan 0.000 0.570 317 T N 0.164 114.797 114.554 0.132 0.000 2.635 317 T HA -0.269 4.158 4.350 0.128 0.000 0.267 317 T C 2.431 177.143 174.700 0.020 0.000 1.040 317 T CA 1.665 63.819 62.100 0.090 0.000 1.156 317 T CB -0.509 68.461 68.868 0.171 0.000 0.863 317 T HN 0.527 nan 8.240 nan 0.000 0.430 318 A N 1.295 124.106 122.820 -0.016 0.000 1.933 318 A HA -0.086 4.311 4.320 0.128 0.000 0.218 318 A C 2.306 179.860 177.584 -0.050 0.000 1.175 318 A CA 1.916 53.903 52.037 -0.083 0.000 0.628 318 A CB -0.593 18.351 19.000 -0.093 0.000 0.814 318 A HN 0.464 nan 8.150 nan 0.000 0.444 319 R N -0.497 119.995 120.500 -0.014 0.000 2.066 319 R HA -0.068 4.349 4.340 0.128 0.000 0.232 319 R C 1.875 178.189 176.300 0.023 0.000 1.131 319 R CA 1.745 57.843 56.100 -0.002 0.000 0.955 319 R CB -0.411 29.889 30.300 0.000 0.000 0.851 319 R HN 0.256 nan 8.270 nan 0.000 0.432 320 V N 1.070 121.022 119.914 0.064 0.000 2.307 320 V HA -0.219 3.978 4.120 0.128 0.000 0.245 320 V C 2.257 178.386 176.094 0.057 0.000 1.045 320 V CA 1.231 63.592 62.300 0.101 0.000 1.024 320 V CB -0.475 31.463 31.823 0.191 0.000 0.651 320 V HN 0.269 nan 8.190 nan 0.000 0.449 321 L N -0.221 121.001 121.223 -0.002 0.000 2.013 321 L HA -0.197 4.220 4.340 0.128 0.000 0.212 321 L C 2.590 179.402 176.870 -0.098 0.000 1.073 321 L CA 1.821 56.603 54.840 -0.097 0.000 0.753 321 L CB -1.341 40.598 42.059 -0.200 0.000 0.890 321 L HN 0.360 nan 8.230 nan 0.000 0.432 322 Q N -0.409 119.345 119.800 -0.077 0.000 2.030 322 Q HA -0.233 4.184 4.340 0.128 0.000 0.204 322 Q C 2.177 178.152 176.000 -0.042 0.000 0.986 322 Q CA 1.752 57.517 55.803 -0.064 0.000 0.843 322 Q CB -0.153 28.554 28.738 -0.052 0.000 0.904 322 Q HN 0.611 nan 8.270 nan 0.000 0.420 323 E N 0.289 120.479 120.200 -0.018 0.000 2.110 323 E HA -0.153 4.274 4.350 0.128 0.000 0.193 323 E C 0.934 177.512 176.600 -0.036 0.000 0.988 323 E CA 1.065 57.458 56.400 -0.012 0.000 0.804 323 E CB 0.093 29.804 29.700 0.019 0.000 0.745 323 E HN 0.292 nan 8.360 nan 0.000 0.458 324 D N 0.048 120.443 120.400 -0.008 0.000 2.328 324 D HA -0.047 4.670 4.640 0.128 0.000 0.221 324 D C 1.385 177.666 176.300 -0.031 0.000 1.072 324 D CA 0.252 54.246 54.000 -0.011 0.000 0.850 324 D CB 0.067 40.959 40.800 0.152 0.000 0.922 324 D HN 0.254 nan 8.370 nan 0.000 0.516 325 K N 0.722 121.100 120.400 -0.038 0.000 2.113 325 K HA -0.191 4.206 4.320 0.128 0.000 0.208 325 K C 0.897 177.521 176.600 0.040 0.000 1.047 325 K CA 1.266 57.557 56.287 0.006 0.000 0.928 325 K CB -0.067 32.412 32.500 -0.034 0.000 0.716 325 K HN -0.111 nan 8.250 nan 0.000 0.446 326 D N 0.805 121.153 120.400 -0.087 0.000 2.309 326 D HA -0.106 4.611 4.640 0.128 0.000 0.212 326 D C 1.111 177.411 176.300 0.000 0.000 0.968 326 D CA 1.097 55.047 54.000 -0.084 0.000 0.882 326 D CB -0.100 40.607 40.800 -0.155 0.000 0.918 326 D HN 0.636 nan 8.370 nan 0.000 0.503 327 H N -1.868 117.281 119.070 0.133 0.000 2.622 327 H HA 0.069 4.648 4.556 0.039 0.000 0.269 327 H C 1.766 177.203 175.328 0.183 0.000 0.977 327 H CA -0.467 55.659 56.048 0.130 0.000 1.179 327 H CB 0.307 30.134 29.762 0.109 0.000 1.458 327 H HN 0.175 nan 8.280 nan 0.000 0.531 328 W N 2.518 123.877 121.300 0.098 0.000 2.338 328 W HA -0.220 4.501 4.660 0.101 0.000 0.304 328 W C 0.607 177.164 176.519 0.063 0.000 1.212 328 W CA 1.520 58.901 57.345 0.061 0.000 1.264 328 W CB 0.047 29.525 29.460 0.031 0.000 1.142 328 W HN 0.262 nan 8.180 nan 0.000 0.512 329 D N 0.266 120.690 120.400 0.041 0.000 2.123 329 D HA -0.195 4.521 4.640 0.128 0.000 0.196 329 D C 1.895 178.135 176.300 -0.099 0.000 0.992 329 D CA 1.773 55.730 54.000 -0.072 0.000 0.833 329 D CB -0.537 40.281 40.800 0.030 0.000 0.954 329 D HN 0.362 nan 8.370 nan 0.000 0.455 330 E N -0.009 120.181 120.200 -0.016 0.000 2.051 330 E HA -0.122 4.305 4.350 0.128 0.000 0.192 330 E C 2.265 178.837 176.600 -0.047 0.000 0.991 330 E CA 0.685 57.079 56.400 -0.011 0.000 0.799 330 E CB 0.047 29.770 29.700 0.038 0.000 0.748 330 E HN 0.062 nan 8.360 nan 0.000 0.449 331 V N 1.595 121.463 119.914 -0.078 0.000 2.392 331 V HA -0.290 3.907 4.120 0.128 0.000 0.249 331 V C 2.091 178.061 176.094 -0.207 0.000 1.059 331 V CA 1.777 64.021 62.300 -0.094 0.000 1.051 331 V CB -0.402 31.326 31.823 -0.160 0.000 0.658 331 V HN 0.216 nan 8.190 nan 0.000 0.455 332 K N -0.341 119.788 120.400 -0.451 0.000 2.026 332 K HA -0.210 4.187 4.320 0.128 0.000 0.208 332 K C 2.231 178.725 176.600 -0.178 0.000 1.048 332 K CA 1.627 57.687 56.287 -0.378 0.000 0.929 332 K CB -0.194 32.039 32.500 -0.446 0.000 0.713 332 K HN 0.355 nan 8.250 nan 0.000 0.439 333 E N 1.167 121.282 120.200 -0.141 0.000 2.085 333 E HA -0.174 4.253 4.350 0.128 0.000 0.194 333 E C 1.780 178.315 176.600 -0.108 0.000 0.994 333 E CA 1.383 57.726 56.400 -0.095 0.000 0.801 333 E CB 0.026 29.686 29.700 -0.067 0.000 0.743 333 E HN 0.285 nan 8.360 nan 0.000 0.453 334 E N -0.240 119.896 120.200 -0.105 0.000 2.077 334 E HA -0.220 4.207 4.350 0.128 0.000 0.193 334 E C 2.079 178.478 176.600 -0.335 0.000 0.989 334 E CA 1.329 57.617 56.400 -0.188 0.000 0.800 334 E CB -0.196 29.441 29.700 -0.105 0.000 0.746 334 E HN 0.281 nan 8.360 nan 0.000 0.452 335 M N 0.545 120.013 119.600 -0.219 0.000 2.132 335 M HA -0.149 4.408 4.480 0.128 0.000 0.263 335 M C 2.150 178.393 176.300 -0.096 0.000 1.065 335 M CA 1.464 56.672 55.300 -0.152 0.000 1.122 335 M CB -0.020 32.650 32.600 0.117 0.000 1.365 335 M HN -0.043 nan 8.290 nan 0.000 0.411 336 T N -0.126 114.370 114.554 -0.097 0.000 2.684 336 T HA -0.175 4.252 4.350 0.128 0.000 0.267 336 T C 1.904 176.517 174.700 -0.145 0.000 1.036 336 T CA 1.920 63.960 62.100 -0.100 0.000 1.148 336 T CB -0.411 68.412 68.868 -0.074 0.000 0.863 336 T HN 0.565 nan 8.240 nan 0.000 0.436 337 S N 0.717 116.326 115.700 -0.152 0.000 2.359 337 S HA -0.137 4.410 4.470 0.128 0.000 0.224 337 S C 2.378 176.855 174.600 -0.205 0.000 1.035 337 S CA 1.525 59.628 58.200 -0.162 0.000 1.018 337 S CB -0.576 62.534 63.200 -0.150 0.000 0.876 337 S HN 0.531 nan 8.310 nan 0.000 0.448 338 A N 1.077 123.747 122.820 -0.251 0.000 1.933 338 A HA 0.022 4.419 4.320 0.128 0.000 0.218 338 A C 2.230 179.606 177.584 -0.346 0.000 1.175 338 A CA 1.490 53.338 52.037 -0.315 0.000 0.628 338 A CB -0.743 18.058 19.000 -0.330 0.000 0.814 338 A HN 0.581 nan 8.150 nan 0.000 0.444 339 L N -0.994 120.082 121.223 -0.245 0.000 2.056 339 L HA -0.141 4.276 4.340 0.128 0.000 0.207 339 L C 3.076 179.776 176.870 -0.283 0.000 1.078 339 L CA 0.964 55.658 54.840 -0.243 0.000 0.749 339 L CB -0.462 41.508 42.059 -0.148 0.000 0.901 339 L HN 0.425 nan 8.230 nan 0.000 0.433 340 A N -0.617 122.034 122.820 -0.281 0.000 1.972 340 A HA -0.184 4.212 4.320 0.128 0.000 0.219 340 A C 2.336 179.802 177.584 -0.197 0.000 1.169 340 A CA 2.178 54.049 52.037 -0.277 0.000 0.635 340 A CB -0.827 18.035 19.000 -0.229 0.000 0.810 340 A HN 0.373 nan 8.150 nan 0.000 0.446 341 T N 0.060 114.497 114.554 -0.195 0.000 2.746 341 T HA -0.147 4.280 4.350 0.128 0.000 0.267 341 T C 1.852 176.463 174.700 -0.148 0.000 1.039 341 T CA 1.810 63.812 62.100 -0.163 0.000 1.142 341 T CB -0.307 68.452 68.868 -0.181 0.000 0.866 341 T HN 0.467 nan 8.240 nan 0.000 0.444 342 M N 0.442 119.928 119.600 -0.191 0.000 2.374 342 M HA 0.005 4.562 4.480 0.128 0.000 0.264 342 M C 2.106 178.413 176.300 0.012 0.000 1.067 342 M CA 1.330 56.563 55.300 -0.112 0.000 1.103 342 M CB -0.154 32.289 32.600 -0.262 0.000 1.402 342 M HN 0.083 nan 8.290 nan 0.000 0.444 343 R N 0.213 120.674 120.500 -0.065 0.000 2.297 343 R HA 0.095 4.512 4.340 0.128 0.000 0.197 343 R C 0.545 176.842 176.300 -0.006 0.000 0.943 343 R CA -0.011 56.079 56.100 -0.016 0.000 1.038 343 R CB -0.430 29.823 30.300 -0.079 0.000 0.957 343 R HN 0.290 nan 8.270 nan 0.000 0.484 344 V N -0.055 119.838 119.914 -0.035 0.000 2.740 344 V HA -0.020 4.177 4.120 0.128 0.000 0.303 344 V C 0.972 177.028 176.094 -0.062 0.000 1.054 344 V CA -0.104 62.178 62.300 -0.030 0.000 1.106 344 V CB 1.216 33.021 31.823 -0.029 0.000 0.957 344 V HN -0.003 nan 8.190 nan 0.000 0.486 345 D N 2.607 122.980 120.400 -0.045 0.000 2.097 345 D HA -0.071 4.646 4.640 0.128 0.000 0.195 345 D C 0.042 176.126 176.300 -0.361 0.000 0.989 345 D CA 1.597 55.510 54.000 -0.145 0.000 0.827 345 D CB -0.005 40.795 40.800 -0.000 0.000 0.966 345 D HN 0.748 nan 8.370 nan 0.000 0.456 346 Y N -0.350 119.913 120.300 -0.061 0.000 2.391 346 Y HA 0.425 5.052 4.550 0.128 0.000 0.341 346 Y C -0.535 175.323 175.900 -0.070 0.000 0.965 346 Y CA -1.170 56.888 58.100 -0.071 0.000 1.067 346 Y CB 2.023 40.450 38.460 -0.056 0.000 1.199 346 Y HN -0.230 nan 8.280 nan 0.000 0.450 347 D N 1.409 121.836 120.400 0.044 0.000 2.490 347 D HA 0.265 4.982 4.640 0.128 0.000 0.232 347 D C -0.946 175.355 176.300 0.003 0.000 1.053 347 D CA -0.696 53.301 54.000 -0.003 0.000 0.914 347 D CB 1.454 42.218 40.800 -0.061 0.000 1.431 347 D HN 0.603 nan 8.370 nan 0.000 0.483 348 Q N -0.087 119.705 119.800 -0.013 0.000 2.584 348 Q HA 0.376 4.793 4.340 0.128 0.000 0.235 348 Q C -0.352 175.633 176.000 -0.025 0.000 1.079 348 Q CA -0.539 55.254 55.803 -0.016 0.000 0.977 348 Q CB 0.459 29.182 28.738 -0.024 0.000 1.293 348 Q HN 0.161 nan 8.270 nan 0.000 0.553 349 V N 0.000 119.901 119.914 -0.022 0.000 2.409 349 V HA 0.000 4.197 4.120 0.128 0.000 0.244 349 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 349 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 349 V HN 0.000 nan 8.190 nan 0.000 0.556