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 3a2f_1_B DATA FIRST_RESID 2 DATA SEQUENCE PFEIVFEGAK EFAQLIDTAS KLIDEAAFKV TEDGISXRAX DPSRVVLIDL DATA SEQUENCE NLPSSIFSKY EVVEPETIGV NLDHLKKILK RGKAKDTLIL KKGEENFLEI DATA SEQUENCE TIQGTATRTF RVPLIDVEEX EVDLPELPFT AKVVVLGEVL KAAVKAASLV DATA SEQUENCE SDSIKFIARE NEFIXKAEGE TQEVEIKLTL EDEGLLDIEV QEETKSAYGV DATA SEQUENCE SYLSDXVKGL GKADEVTIKF GNEXPXQXEY YIRDEGRLTF LLAPRVE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.204 177.300 -0.160 0.000 1.155 2 P CA 0.000 62.941 63.100 -0.265 0.000 0.800 2 P CB 0.000 31.561 31.700 -0.232 0.000 0.726 3 F N -1.478 118.385 119.950 -0.145 0.000 2.754 3 F HA 0.891 5.418 4.527 -0.000 0.000 0.320 3 F C -1.003 174.686 175.800 -0.185 0.000 1.156 3 F CA -1.079 56.809 58.000 -0.187 0.000 0.950 3 F CB 1.997 40.850 39.000 -0.246 0.000 1.388 3 F HN 0.346 nan 8.300 nan 0.000 0.485 4 E N 1.541 121.837 120.200 0.161 0.000 2.432 4 E HA 0.523 4.873 4.350 -0.000 0.000 0.272 4 E C -2.185 174.380 176.600 -0.059 0.000 0.937 4 E CA -0.408 56.027 56.400 0.057 0.000 0.812 4 E CB 0.945 30.638 29.700 -0.012 0.000 1.377 4 E HN 0.650 nan 8.360 nan 0.000 0.399 5 I N 4.140 124.671 120.570 -0.065 0.000 2.474 5 I HA 0.486 4.656 4.170 -0.000 0.000 0.294 5 I C -0.537 175.567 176.117 -0.022 0.000 1.005 5 I CA -1.195 59.975 61.300 -0.217 0.000 1.113 5 I CB 1.614 39.302 38.000 -0.519 0.000 1.289 5 I HN 0.358 nan 8.210 nan 0.000 0.436 6 V N 6.391 126.377 119.914 0.119 0.000 2.483 6 V HA 0.401 4.521 4.120 -0.000 0.000 0.297 6 V C -0.881 175.455 176.094 0.402 0.000 1.027 6 V CA -0.645 61.773 62.300 0.196 0.000 0.855 6 V CB 2.162 34.059 31.823 0.124 0.000 0.995 6 V HN 0.515 nan 8.190 nan 0.000 0.424 7 F N 3.807 123.849 119.950 0.155 0.000 2.482 7 F HA 0.614 5.141 4.527 -0.000 0.000 0.331 7 F C 0.291 176.103 175.800 0.020 0.000 1.115 7 F CA -0.510 57.550 58.000 0.100 0.000 0.955 7 F CB 1.663 40.643 39.000 -0.032 0.000 1.136 7 F HN 0.428 nan 8.300 nan 0.000 0.452 8 E N 3.927 123.758 120.200 -0.614 0.000 2.130 8 E HA 0.458 4.808 4.350 -0.000 0.000 0.284 8 E C 0.097 176.430 176.600 -0.445 0.000 1.018 8 E CA -0.055 56.104 56.400 -0.402 0.000 0.817 8 E CB 0.970 30.474 29.700 -0.327 0.000 1.078 8 E HN 0.921 nan 8.360 nan 0.000 0.396 9 G N 2.424 111.174 108.800 -0.083 0.000 2.943 9 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.250 9 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.250 9 G C 0.694 175.771 174.900 0.295 0.000 0.996 9 G CA -0.196 44.947 45.100 0.072 0.000 1.248 9 G HN 0.549 nan 8.290 nan 0.000 0.589 10 A N 0.796 123.750 122.820 0.223 0.000 2.125 10 A HA 0.095 4.415 4.320 -0.000 0.000 0.219 10 A C 2.160 179.886 177.584 0.236 0.000 1.156 10 A CA 2.229 54.409 52.037 0.239 0.000 0.671 10 A CB -0.105 18.974 19.000 0.132 0.000 0.794 10 A HN 0.769 nan 8.150 nan 0.000 0.459 11 K N -0.137 120.379 120.400 0.194 0.000 2.044 11 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 11 K C 2.037 178.742 176.600 0.176 0.000 1.049 11 K CA 1.375 57.754 56.287 0.152 0.000 0.945 11 K CB -0.172 32.394 32.500 0.110 0.000 0.724 11 K HN 0.548 nan 8.250 nan 0.000 0.440 12 E N -0.474 119.863 120.200 0.228 0.000 2.110 12 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 12 E C 1.762 178.485 176.600 0.204 0.000 0.988 12 E CA 1.137 57.673 56.400 0.227 0.000 0.804 12 E CB -0.135 29.742 29.700 0.294 0.000 0.745 12 E HN 0.355 nan 8.360 nan 0.000 0.458 13 F N 0.730 120.740 119.950 0.101 0.000 2.146 13 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 13 F C 2.098 177.870 175.800 -0.045 0.000 1.096 13 F CA 1.286 59.219 58.000 -0.111 0.000 1.275 13 F CB -0.316 38.555 39.000 -0.215 0.000 1.008 13 F HN 0.107 nan 8.300 nan 0.000 0.480 14 A N 0.270 123.231 122.820 0.236 0.000 1.851 14 A HA -0.301 4.019 4.320 -0.000 0.000 0.216 14 A C 2.087 179.686 177.584 0.026 0.000 1.195 14 A CA 2.145 54.260 52.037 0.131 0.000 0.622 14 A CB -1.120 17.946 19.000 0.111 0.000 0.831 14 A HN 0.569 nan 8.150 nan 0.000 0.444 15 Q N -1.073 118.742 119.800 0.025 0.000 2.112 15 Q HA -0.219 4.121 4.340 -0.000 0.000 0.206 15 Q C 2.075 178.039 176.000 -0.061 0.000 0.987 15 Q CA 1.513 57.309 55.803 -0.012 0.000 0.858 15 Q CB -0.453 28.285 28.738 0.001 0.000 0.905 15 Q HN 0.540 nan 8.270 nan 0.000 0.420 16 L N 0.653 121.811 121.223 -0.107 0.000 1.956 16 L HA -0.245 4.095 4.340 -0.000 0.000 0.216 16 L C 2.115 178.891 176.870 -0.156 0.000 1.073 16 L CA 1.676 56.416 54.840 -0.167 0.000 0.762 16 L CB -0.613 41.242 42.059 -0.340 0.000 0.889 16 L HN 0.256 nan 8.230 nan 0.000 0.433 17 I N -0.328 120.120 120.570 -0.202 0.000 2.194 17 I HA -0.328 3.842 4.170 -0.000 0.000 0.246 17 I C 2.362 178.473 176.117 -0.010 0.000 1.093 17 I CA 1.814 63.063 61.300 -0.085 0.000 1.355 17 I CB -1.536 36.440 38.000 -0.041 0.000 1.046 17 I HN 0.449 nan 8.210 nan 0.000 0.413 18 D N 0.440 120.833 120.400 -0.012 0.000 2.092 18 D HA -0.182 4.458 4.640 -0.000 0.000 0.193 18 D C 2.060 178.369 176.300 0.014 0.000 0.994 18 D CA 2.136 56.140 54.000 0.007 0.000 0.828 18 D CB 0.130 40.930 40.800 -0.000 0.000 0.963 18 D HN 0.227 nan 8.370 nan 0.000 0.450 19 T N -0.135 114.419 114.554 0.001 0.000 2.555 19 T HA -0.154 4.196 4.350 -0.000 0.000 0.264 19 T C 1.423 176.204 174.700 0.134 0.000 1.083 19 T CA 1.780 63.904 62.100 0.040 0.000 1.179 19 T CB -0.746 68.129 68.868 0.012 0.000 0.863 19 T HN 0.296 nan 8.240 nan 0.000 0.412 20 A N 0.802 123.695 122.820 0.121 0.000 2.711 20 A HA 0.385 4.705 4.320 -0.000 0.000 0.242 20 A C 1.599 179.245 177.584 0.104 0.000 1.607 20 A CA 0.721 52.847 52.037 0.148 0.000 1.370 20 A CB -0.611 18.365 19.000 -0.041 0.000 0.934 20 A HN 0.412 nan 8.150 nan 0.000 0.628 21 S N -1.420 114.341 115.700 0.103 0.000 2.648 21 S HA 0.080 4.550 4.470 -0.000 0.000 0.270 21 S C 1.254 175.890 174.600 0.059 0.000 1.034 21 S CA -0.079 58.167 58.200 0.077 0.000 1.376 21 S CB -0.077 63.165 63.200 0.070 0.000 1.227 21 S HN 0.391 nan 8.310 nan 0.000 0.676 22 K N 1.398 121.828 120.400 0.049 0.000 2.362 22 K HA 0.239 4.559 4.320 -0.000 0.000 0.200 22 K C 1.272 177.880 176.600 0.014 0.000 1.046 22 K CA 0.729 57.026 56.287 0.017 0.000 0.952 22 K CB -0.205 32.288 32.500 -0.012 0.000 0.753 22 K HN 0.473 nan 8.250 nan 0.000 0.466 23 L N 0.434 121.682 121.223 0.042 0.000 2.590 23 L HA 0.254 4.594 4.340 -0.000 0.000 0.227 23 L C 0.894 177.797 176.870 0.056 0.000 1.099 23 L CA -0.080 54.789 54.840 0.049 0.000 0.872 23 L CB 0.226 42.333 42.059 0.081 0.000 1.088 23 L HN 0.011 nan 8.230 nan 0.000 0.479 24 I N -5.429 115.175 120.570 0.057 0.000 2.892 24 I HA 0.458 4.628 4.170 -0.000 0.000 0.306 24 I C -0.340 175.807 176.117 0.049 0.000 1.078 24 I CA -0.761 60.568 61.300 0.049 0.000 1.032 24 I CB 1.874 39.899 38.000 0.042 0.000 1.229 24 I HN -0.246 nan 8.210 nan 0.000 0.435 25 D N 1.097 121.525 120.400 0.047 0.000 2.455 25 D HA 0.195 4.835 4.640 -0.000 0.000 0.228 25 D C -0.121 176.220 176.300 0.069 0.000 1.070 25 D CA 0.773 54.806 54.000 0.055 0.000 0.881 25 D CB 0.805 41.633 40.800 0.046 0.000 1.087 25 D HN 0.636 nan 8.370 nan 0.000 0.498 26 E N -0.215 120.020 120.200 0.059 0.000 2.393 26 E HA 0.767 5.117 4.350 -0.000 0.000 0.273 26 E C -1.158 175.465 176.600 0.039 0.000 0.918 26 E CA -1.025 55.417 56.400 0.070 0.000 0.773 26 E CB 3.077 32.813 29.700 0.060 0.000 1.275 26 E HN -0.021 nan 8.360 nan 0.000 0.451 27 A N 0.697 123.549 122.820 0.053 0.000 2.594 27 A HA 0.786 5.106 4.320 -0.000 0.000 0.295 27 A C -1.689 175.864 177.584 -0.052 0.000 1.071 27 A CA -0.495 51.489 52.037 -0.089 0.000 0.685 27 A CB 1.738 20.572 19.000 -0.277 0.000 1.285 27 A HN 0.578 nan 8.150 nan 0.000 0.405 28 A N 0.687 123.403 122.820 -0.172 0.000 2.318 28 A HA 0.804 5.124 4.320 -0.000 0.000 0.324 28 A C -1.270 176.196 177.584 -0.197 0.000 1.170 28 A CA -0.318 51.699 52.037 -0.033 0.000 0.810 28 A CB 0.184 19.175 19.000 -0.014 0.000 1.198 28 A HN 0.767 nan 8.150 nan 0.000 0.484 29 F N 2.187 122.153 119.950 0.027 0.000 2.427 29 F HA 0.409 4.936 4.527 -0.000 0.000 0.346 29 F C 0.507 176.313 175.800 0.009 0.000 1.120 29 F CA -0.619 57.390 58.000 0.015 0.000 1.033 29 F CB 1.957 40.968 39.000 0.019 0.000 1.126 29 F HN 0.298 nan 8.300 nan 0.000 0.462 30 K N 3.930 124.399 120.400 0.114 0.000 2.268 30 K HA 0.395 4.715 4.320 -0.000 0.000 0.276 30 K C -0.873 175.762 176.600 0.058 0.000 1.080 30 K CA -0.357 55.974 56.287 0.073 0.000 0.910 30 K CB 1.178 33.697 32.500 0.032 0.000 1.163 30 K HN 0.347 nan 8.250 nan 0.000 0.465 31 V N 3.217 123.148 119.914 0.028 0.000 2.333 31 V HA 0.333 4.453 4.120 -0.000 0.000 0.274 31 V C 0.680 176.775 176.094 0.000 0.000 1.028 31 V CA -0.699 61.559 62.300 -0.071 0.000 0.851 31 V CB 0.703 32.320 31.823 -0.342 0.000 1.000 31 V HN 0.839 nan 8.190 nan 0.000 0.456 32 T N 0.526 115.109 114.554 0.049 0.000 2.858 32 T HA 0.662 5.012 4.350 -0.000 0.000 0.285 32 T C 1.109 175.902 174.700 0.155 0.000 1.052 32 T CA 0.172 62.318 62.100 0.076 0.000 1.009 32 T CB 1.854 70.760 68.868 0.063 0.000 1.241 32 T HN 0.562 nan 8.240 nan 0.000 0.542 33 E N 0.202 120.484 120.200 0.138 0.000 2.204 33 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 33 E C 1.552 178.268 176.600 0.193 0.000 0.990 33 E CA 1.822 58.341 56.400 0.197 0.000 0.821 33 E CB -1.098 28.668 29.700 0.111 0.000 0.750 33 E HN 0.793 nan 8.360 nan 0.000 0.477 34 D N -0.743 119.709 120.400 0.086 0.000 2.234 34 D HA 0.231 4.871 4.640 -0.000 0.000 0.205 34 D C 1.173 177.411 176.300 -0.104 0.000 0.962 34 D CA 1.288 55.283 54.000 -0.009 0.000 0.855 34 D CB 0.744 41.547 40.800 0.005 0.000 0.951 34 D HN 0.541 nan 8.370 nan 0.000 0.500 35 G N -0.097 108.696 108.800 -0.013 0.000 2.350 35 G HA2 0.218 4.178 3.960 -0.000 0.000 0.276 35 G HA3 0.218 4.178 3.960 -0.000 0.000 0.276 35 G C -1.714 173.264 174.900 0.130 0.000 1.313 35 G CA -0.903 44.178 45.100 -0.032 0.000 0.903 35 G HN 0.032 nan 8.290 nan 0.000 0.490 36 I N 1.628 122.283 120.570 0.141 0.000 2.433 36 I HA 0.612 4.782 4.170 -0.000 0.000 0.292 36 I C 0.420 176.610 176.117 0.122 0.000 1.001 36 I CA -0.621 60.757 61.300 0.129 0.000 1.119 36 I CB 2.045 40.144 38.000 0.166 0.000 1.289 36 I HN 0.787 nan 8.210 nan 0.000 0.438 43 P HA -0.113 nan 4.420 nan 0.000 0.217 43 P C 1.427 178.762 177.300 0.059 0.000 1.148 43 P CA 2.080 65.212 63.100 0.053 0.000 0.828 43 P CB 0.073 31.802 31.700 0.048 0.000 0.783 44 S N -1.705 114.050 115.700 0.092 0.000 2.527 44 S HA 0.040 4.510 4.470 -0.000 0.000 0.222 44 S C 0.740 175.365 174.600 0.043 0.000 0.985 44 S CA -0.163 58.091 58.200 0.091 0.000 0.921 44 S CB -0.679 62.632 63.200 0.186 0.000 0.772 44 S HN 0.042 nan 8.310 nan 0.000 0.529 45 R N -0.501 120.015 120.500 0.028 0.000 3.261 45 R HA -0.098 4.242 4.340 -0.000 0.000 0.257 45 R C -0.227 176.042 176.300 -0.051 0.000 1.014 45 R CA 0.529 56.626 56.100 -0.004 0.000 0.681 45 R CB -2.301 27.998 30.300 -0.000 0.000 1.155 45 R HN 0.416 nan 8.270 nan 0.000 0.424 46 V N -0.970 118.879 119.914 -0.109 0.000 3.473 46 V HA 0.116 4.236 4.120 -0.000 0.000 0.253 46 V C 0.495 176.442 176.094 -0.245 0.000 1.340 46 V CA 0.810 62.948 62.300 -0.271 0.000 1.103 46 V CB 1.570 32.989 31.823 -0.674 0.000 0.881 46 V HN 0.153 nan 8.190 nan 0.000 0.451 47 V N 1.595 121.426 119.914 -0.138 0.000 2.604 47 V HA 0.489 4.609 4.120 -0.000 0.000 0.305 47 V C -0.744 175.373 176.094 0.039 0.000 1.043 47 V CA -0.506 61.771 62.300 -0.038 0.000 0.888 47 V CB 2.549 34.381 31.823 0.015 0.000 0.995 47 V HN 0.196 nan 8.190 nan 0.000 0.429 48 L N 5.493 126.757 121.223 0.069 0.000 2.322 48 L HA 0.682 5.022 4.340 -0.000 0.000 0.281 48 L C -1.279 175.648 176.870 0.095 0.000 1.014 48 L CA -0.570 54.305 54.840 0.057 0.000 0.815 48 L CB 1.563 43.640 42.059 0.031 0.000 1.247 48 L HN 0.589 nan 8.230 nan 0.000 0.421 49 I N 4.039 124.636 120.570 0.044 0.000 2.378 49 I HA 0.357 4.526 4.170 -0.000 0.000 0.291 49 I C -0.766 175.264 176.117 -0.145 0.000 0.992 49 I CA -0.189 61.079 61.300 -0.052 0.000 1.154 49 I CB 1.825 39.827 38.000 0.004 0.000 1.315 49 I HN 0.503 nan 8.210 nan 0.000 0.448 50 D N 5.771 126.031 120.400 -0.234 0.000 2.787 50 D HA 0.641 5.281 4.640 -0.000 0.000 0.246 50 D C -1.709 174.452 176.300 -0.233 0.000 1.150 50 D CA -0.450 53.437 54.000 -0.189 0.000 0.864 50 D CB 1.740 42.458 40.800 -0.136 0.000 1.481 50 D HN 0.326 nan 8.370 nan 0.000 0.509 51 L N 3.791 124.906 121.223 -0.180 0.000 2.376 51 L HA 0.610 4.950 4.340 -0.000 0.000 0.275 51 L C -1.676 175.142 176.870 -0.087 0.000 0.987 51 L CA -0.519 54.228 54.840 -0.154 0.000 0.828 51 L CB 1.557 43.533 42.059 -0.138 0.000 1.249 51 L HN 0.492 nan 8.230 nan 0.000 0.409 52 N N 4.903 123.558 118.700 -0.075 0.000 2.399 52 N HA 0.620 5.360 4.740 -0.000 0.000 0.284 52 N C -1.902 173.613 175.510 0.008 0.000 1.025 52 N CA -0.336 52.699 53.050 -0.024 0.000 0.885 52 N CB 1.187 39.653 38.487 -0.035 0.000 1.339 52 N HN 0.607 nan 8.380 nan 0.000 0.487 53 L N 4.438 125.711 121.223 0.083 0.000 2.417 53 L HA 0.518 4.858 4.340 -0.000 0.000 0.259 53 L C -2.299 174.703 176.870 0.219 0.000 1.023 53 L CA -1.821 53.115 54.840 0.160 0.000 0.901 53 L CB 1.611 43.858 42.059 0.312 0.000 1.227 53 L HN 0.410 nan 8.230 nan 0.000 0.454 54 P HA 0.037 nan 4.420 nan 0.000 0.269 54 P C 0.870 178.194 177.300 0.039 0.000 1.215 54 P CA -0.092 63.024 63.100 0.026 0.000 0.780 54 P CB 0.863 32.560 31.700 -0.005 0.000 0.898 55 S N 0.482 116.010 115.700 -0.286 0.000 2.402 55 S HA -0.229 4.241 4.470 -0.000 0.000 0.233 55 S C 2.071 176.647 174.600 -0.040 0.000 1.030 55 S CA 1.630 59.456 58.200 -0.623 0.000 1.003 55 S CB -1.448 61.156 63.200 -0.992 0.000 0.813 55 S HN 0.523 nan 8.310 nan 0.000 0.477 56 S N 2.380 118.059 115.700 -0.035 0.000 2.420 56 S HA -0.126 4.344 4.470 -0.000 0.000 0.237 56 S C 1.696 176.307 174.600 0.018 0.000 1.023 56 S CA 1.345 59.547 58.200 0.003 0.000 0.991 56 S CB -0.896 62.295 63.200 -0.014 0.000 0.792 56 S HN 0.828 nan 8.310 nan 0.000 0.488 57 I N -2.567 117.999 120.570 -0.007 0.000 3.793 57 I HA 0.401 4.571 4.170 -0.000 0.000 0.315 57 I C -0.737 175.251 176.117 -0.215 0.000 1.275 57 I CA -0.458 60.769 61.300 -0.121 0.000 1.214 57 I CB -0.207 37.702 38.000 -0.152 0.000 1.018 57 I HN 0.017 nan 8.210 nan 0.000 0.439 58 F N 1.229 121.274 119.950 0.158 0.000 2.450 58 F HA 0.364 4.891 4.527 -0.000 0.000 0.332 58 F C 1.781 177.641 175.800 0.099 0.000 1.093 58 F CA -0.555 57.566 58.000 0.201 0.000 1.003 58 F CB 1.827 41.024 39.000 0.328 0.000 1.151 58 F HN -0.033 nan 8.300 nan 0.000 0.474 59 S N 0.763 116.583 115.700 0.200 0.000 2.423 59 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 59 S C 0.460 175.148 174.600 0.147 0.000 1.014 59 S CA 0.552 58.817 58.200 0.109 0.000 0.965 59 S CB -0.128 63.093 63.200 0.034 0.000 0.785 59 S HN 0.633 nan 8.310 nan 0.000 0.495 60 K N -0.639 119.888 120.400 0.211 0.000 2.535 60 K HA 0.401 4.721 4.320 -0.000 0.000 0.250 60 K C -2.388 174.341 176.600 0.216 0.000 0.948 60 K CA -0.784 55.604 56.287 0.168 0.000 0.796 60 K CB 1.466 34.024 32.500 0.097 0.000 1.216 60 K HN 0.195 nan 8.250 nan 0.000 0.432 61 Y N 3.037 123.364 120.300 0.046 0.000 2.535 61 Y HA 0.279 4.829 4.550 -0.000 0.000 0.341 61 Y C -1.438 174.458 175.900 -0.007 0.000 1.041 61 Y CA -0.428 57.665 58.100 -0.012 0.000 1.307 61 Y CB 1.359 39.826 38.460 0.013 0.000 1.095 61 Y HN 0.572 nan 8.280 nan 0.000 0.534 62 E N 4.526 124.594 120.200 -0.221 0.000 2.141 62 E HA 0.468 4.818 4.350 -0.000 0.000 0.259 62 E C -1.277 175.214 176.600 -0.180 0.000 0.883 62 E CA -0.682 55.647 56.400 -0.120 0.000 0.744 62 E CB 2.018 31.689 29.700 -0.048 0.000 1.150 62 E HN 0.238 nan 8.360 nan 0.000 0.420 63 V N 4.830 124.664 119.914 -0.133 0.000 2.284 63 V HA 0.057 4.177 4.120 -0.000 0.000 0.274 63 V C 1.027 177.123 176.094 0.003 0.000 1.023 63 V CA -0.276 61.980 62.300 -0.073 0.000 0.808 63 V CB 0.953 32.719 31.823 -0.096 0.000 1.035 63 V HN 0.570 nan 8.190 nan 0.000 0.445 64 V N 2.790 122.709 119.914 0.009 0.000 2.222 64 V HA -0.030 4.090 4.120 -0.000 0.000 0.240 64 V C 0.959 177.063 176.094 0.016 0.000 1.040 64 V CA 1.381 63.684 62.300 0.005 0.000 0.988 64 V CB -0.076 31.738 31.823 -0.015 0.000 0.633 64 V HN 0.738 nan 8.190 nan 0.000 0.452 65 E N 0.072 120.283 120.200 0.018 0.000 2.151 65 E HA 0.394 4.744 4.350 -0.000 0.000 0.275 65 E C -2.506 174.125 176.600 0.052 0.000 0.936 65 E CA -2.665 53.749 56.400 0.023 0.000 0.777 65 E CB 1.176 30.878 29.700 0.004 0.000 1.108 65 E HN 0.267 nan 8.360 nan 0.000 0.401 66 P HA 0.015 nan 4.420 nan 0.000 0.267 66 P C -0.506 176.843 177.300 0.081 0.000 1.201 66 P CA 0.602 63.740 63.100 0.065 0.000 0.775 66 P CB 0.707 32.436 31.700 0.048 0.000 0.854 67 E N -0.764 119.501 120.200 0.109 0.000 2.407 67 E HA 0.441 4.790 4.350 -0.000 0.000 0.279 67 E C -1.386 175.293 176.600 0.132 0.000 1.012 67 E CA -0.691 55.786 56.400 0.127 0.000 0.800 67 E CB 2.015 31.830 29.700 0.192 0.000 1.276 67 E HN 0.226 nan 8.360 nan 0.000 0.452 68 T N 1.922 116.548 114.554 0.120 0.000 2.881 68 T HA 0.509 4.859 4.350 -0.000 0.000 0.291 68 T C -1.171 173.615 174.700 0.144 0.000 0.990 68 T CA -0.755 61.420 62.100 0.126 0.000 0.976 68 T CB 0.427 69.344 68.868 0.081 0.000 0.970 68 T HN 0.376 nan 8.240 nan 0.000 0.438 69 I N 2.922 123.615 120.570 0.204 0.000 2.411 69 I HA 0.660 4.830 4.170 -0.000 0.000 0.284 69 I C 0.268 176.529 176.117 0.239 0.000 1.012 69 I CA -1.006 60.408 61.300 0.189 0.000 1.119 69 I CB 0.651 38.764 38.000 0.189 0.000 1.261 69 I HN 0.734 nan 8.210 nan 0.000 0.448 70 G N 6.281 115.183 108.800 0.170 0.000 2.355 70 G HA2 0.519 4.479 3.960 -0.000 0.000 0.276 70 G HA3 0.519 4.479 3.960 -0.000 0.000 0.276 70 G C -0.187 174.815 174.900 0.169 0.000 1.198 70 G CA -0.256 44.949 45.100 0.176 0.000 0.876 70 G HN 1.048 nan 8.290 nan 0.000 0.478 71 V N 1.117 121.166 119.914 0.226 0.000 3.040 71 V HA 0.591 4.711 4.120 -0.000 0.000 0.312 71 V C -0.255 175.934 176.094 0.158 0.000 1.115 71 V CA -1.657 60.736 62.300 0.153 0.000 0.998 71 V CB 2.210 34.093 31.823 0.099 0.000 1.042 71 V HN 0.640 nan 8.190 nan 0.000 0.433 72 N N 2.665 121.433 118.700 0.113 0.000 2.401 72 N HA 0.249 4.989 4.740 -0.000 0.000 0.255 72 N C 0.890 176.486 175.510 0.143 0.000 1.110 72 N CA -0.145 52.983 53.050 0.130 0.000 0.949 72 N CB 1.191 39.768 38.487 0.150 0.000 1.110 72 N HN 0.851 nan 8.380 nan 0.000 0.490 73 L N 2.700 124.010 121.223 0.144 0.000 2.042 73 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 73 L C 1.736 178.678 176.870 0.121 0.000 1.076 73 L CA 1.145 56.071 54.840 0.143 0.000 0.749 73 L CB -0.274 41.865 42.059 0.134 0.000 0.893 73 L HN 0.536 nan 8.230 nan 0.000 0.432 74 D N -1.194 119.273 120.400 0.110 0.000 2.123 74 D HA -0.229 4.411 4.640 -0.000 0.000 0.196 74 D C 2.027 178.403 176.300 0.127 0.000 0.992 74 D CA 1.309 55.364 54.000 0.092 0.000 0.833 74 D CB -0.182 40.657 40.800 0.066 0.000 0.954 74 D HN 0.371 nan 8.370 nan 0.000 0.455 75 H N 1.277 120.368 119.070 0.035 0.000 2.267 75 H HA -0.123 4.433 4.556 -0.000 0.000 0.297 75 H C 2.266 177.602 175.328 0.013 0.000 1.080 75 H CA 1.029 57.094 56.048 0.028 0.000 1.278 75 H CB -0.642 29.143 29.762 0.039 0.000 1.365 75 H HN 0.088 nan 8.280 nan 0.000 0.489 76 L N 1.467 122.797 121.223 0.178 0.000 2.013 76 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 76 L C 2.464 179.370 176.870 0.059 0.000 1.073 76 L CA 1.918 56.793 54.840 0.058 0.000 0.753 76 L CB -0.612 41.462 42.059 0.024 0.000 0.890 76 L HN 0.143 nan 8.230 nan 0.000 0.432 77 K N -0.591 119.853 120.400 0.073 0.000 2.063 77 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 77 K C 2.139 178.752 176.600 0.020 0.000 1.048 77 K CA 1.906 58.221 56.287 0.046 0.000 0.928 77 K CB -0.163 32.365 32.500 0.047 0.000 0.713 77 K HN 0.355 nan 8.250 nan 0.000 0.442 78 K N 0.745 121.165 120.400 0.033 0.000 2.020 78 K HA -0.175 4.145 4.320 -0.000 0.000 0.212 78 K C 2.132 178.694 176.600 -0.063 0.000 1.050 78 K CA 1.761 58.049 56.287 0.001 0.000 0.929 78 K CB -0.265 32.240 32.500 0.009 0.000 0.714 78 K HN 0.105 nan 8.250 nan 0.000 0.443 79 I N 1.161 121.664 120.570 -0.112 0.000 2.099 79 I HA -0.329 3.841 4.170 -0.000 0.000 0.239 79 I C 2.190 178.101 176.117 -0.343 0.000 1.066 79 I CA 1.449 62.505 61.300 -0.406 0.000 1.324 79 I CB -0.450 37.280 38.000 -0.449 0.000 1.037 79 I HN 0.151 nan 8.210 nan 0.000 0.401 80 L N 0.935 122.060 121.223 -0.164 0.000 2.261 80 L HA -0.228 4.112 4.340 -0.000 0.000 0.216 80 L C 2.985 179.838 176.870 -0.029 0.000 1.114 80 L CA 1.387 56.189 54.840 -0.064 0.000 0.777 80 L CB -1.065 41.020 42.059 0.044 0.000 0.910 80 L HN 0.317 nan 8.230 nan 0.000 0.440 81 K N 0.870 121.248 120.400 -0.038 0.000 2.360 81 K HA -0.120 4.200 4.320 -0.000 0.000 0.201 81 K C 2.036 178.633 176.600 -0.005 0.000 1.046 81 K CA 1.122 57.404 56.287 -0.008 0.000 0.945 81 K CB -0.677 31.820 32.500 -0.006 0.000 0.750 81 K HN 0.470 nan 8.250 nan 0.000 0.464 82 R N -0.380 120.099 120.500 -0.035 0.000 2.276 82 R HA 0.082 4.422 4.340 -0.000 0.000 0.196 82 R C 1.384 177.702 176.300 0.030 0.000 0.961 82 R CA 0.215 56.316 56.100 0.002 0.000 1.024 82 R CB 0.116 30.416 30.300 -0.001 0.000 0.940 82 R HN 0.383 nan 8.270 nan 0.000 0.480 83 G N 1.608 110.422 108.800 0.023 0.000 2.442 83 G HA2 0.111 4.071 3.960 -0.000 0.000 0.249 83 G HA3 0.111 4.071 3.960 -0.000 0.000 0.249 83 G C -0.465 174.474 174.900 0.065 0.000 1.263 83 G CA -0.329 44.804 45.100 0.056 0.000 0.846 83 G HN 0.085 nan 8.290 nan 0.000 0.555 84 K N 1.022 121.462 120.400 0.068 0.000 2.177 84 K HA 0.510 4.830 4.320 -0.000 0.000 0.238 84 K C 1.538 178.180 176.600 0.070 0.000 1.015 84 K CA -0.228 56.096 56.287 0.062 0.000 0.922 84 K CB 1.561 34.093 32.500 0.053 0.000 1.127 84 K HN 0.396 nan 8.250 nan 0.000 0.469 85 A N 1.524 124.381 122.820 0.062 0.000 1.892 85 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 85 A C 1.109 178.726 177.584 0.054 0.000 1.188 85 A CA 1.678 53.753 52.037 0.064 0.000 0.631 85 A CB -0.275 18.755 19.000 0.050 0.000 0.822 85 A HN 0.628 nan 8.150 nan 0.000 0.447 86 K N 0.384 120.808 120.400 0.041 0.000 2.684 86 K HA 0.162 4.481 4.320 -0.000 0.000 0.215 86 K C -1.152 175.466 176.600 0.030 0.000 1.073 86 K CA -0.246 56.057 56.287 0.027 0.000 1.197 86 K CB 0.155 32.666 32.500 0.018 0.000 0.955 86 K HN 0.347 nan 8.250 nan 0.000 0.473 87 D N 0.752 121.180 120.400 0.047 0.000 2.193 87 D HA 0.151 4.791 4.640 -0.000 0.000 0.249 87 D C -0.208 176.123 176.300 0.052 0.000 1.034 87 D CA 0.032 54.064 54.000 0.052 0.000 0.902 87 D CB 1.635 42.476 40.800 0.068 0.000 1.182 87 D HN -0.144 nan 8.370 nan 0.000 0.436 88 T N 1.517 116.097 114.554 0.044 0.000 2.837 88 T HA 0.420 4.769 4.350 -0.000 0.000 0.285 88 T C -0.362 174.373 174.700 0.059 0.000 0.984 88 T CA -0.508 61.615 62.100 0.039 0.000 1.049 88 T CB 0.820 69.703 68.868 0.025 0.000 0.947 88 T HN 0.064 nan 8.240 nan 0.000 0.472 89 L N 4.724 125.989 121.223 0.070 0.000 2.296 89 L HA 0.615 4.955 4.340 -0.000 0.000 0.286 89 L C -1.029 175.859 176.870 0.031 0.000 1.023 89 L CA -0.332 54.529 54.840 0.035 0.000 0.812 89 L CB 0.543 42.580 42.059 -0.037 0.000 1.223 89 L HN 0.594 nan 8.230 nan 0.000 0.421 90 I N 6.039 126.625 120.570 0.027 0.000 2.433 90 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 90 I C -0.909 175.222 176.117 0.023 0.000 1.001 90 I CA -0.646 60.674 61.300 0.033 0.000 1.119 90 I CB 1.680 39.706 38.000 0.043 0.000 1.289 90 I HN 0.400 nan 8.210 nan 0.000 0.438 91 L N 6.675 127.913 121.223 0.026 0.000 2.319 91 L HA 0.518 4.858 4.340 -0.000 0.000 0.281 91 L C -0.436 176.516 176.870 0.136 0.000 1.005 91 L CA -0.563 54.322 54.840 0.075 0.000 0.828 91 L CB 1.393 43.481 42.059 0.049 0.000 1.227 91 L HN 0.500 nan 8.230 nan 0.000 0.415 92 K N 3.412 123.843 120.400 0.050 0.000 2.376 92 K HA 0.494 4.814 4.320 -0.000 0.000 0.257 92 K C -0.892 175.529 176.600 -0.298 0.000 0.939 92 K CA -0.912 55.324 56.287 -0.084 0.000 0.809 92 K CB 2.256 34.724 32.500 -0.054 0.000 1.121 92 K HN 0.194 nan 8.250 nan 0.000 0.425 93 K N 1.744 121.735 120.400 -0.683 0.000 2.378 93 K HA 0.521 4.841 4.320 -0.000 0.000 0.252 93 K C -0.619 175.609 176.600 -0.618 0.000 0.931 93 K CA -0.430 55.337 56.287 -0.866 0.000 0.794 93 K CB 1.934 33.393 32.500 -1.735 0.000 1.181 93 K HN 0.857 nan 8.250 nan 0.000 0.425 94 G N 1.781 110.269 108.800 -0.520 0.000 3.234 94 G HA2 0.189 4.149 3.960 -0.000 0.000 0.159 94 G HA3 0.189 4.149 3.960 -0.000 0.000 0.159 94 G C 0.129 174.827 174.900 -0.337 0.000 1.175 94 G CA -0.115 44.757 45.100 -0.379 0.000 0.900 94 G HN 0.517 nan 8.290 nan 0.000 0.621 95 E N 0.402 120.441 120.200 -0.269 0.000 2.122 95 E HA 0.070 4.420 4.350 -0.000 0.000 0.190 95 E C 0.558 177.021 176.600 -0.228 0.000 0.977 95 E CA 0.342 56.622 56.400 -0.200 0.000 0.820 95 E CB -0.065 29.556 29.700 -0.131 0.000 0.770 95 E HN 0.370 nan 8.360 nan 0.000 0.462 96 E N 1.452 121.455 120.200 -0.328 0.000 2.425 96 E HA -0.027 4.323 4.350 -0.000 0.000 0.258 96 E C 0.220 176.604 176.600 -0.359 0.000 1.151 96 E CA 0.115 56.319 56.400 -0.328 0.000 0.958 96 E CB 0.194 29.613 29.700 -0.467 0.000 0.968 96 E HN -0.078 nan 8.360 nan 0.000 0.451 97 N N 1.688 120.316 118.700 -0.120 0.000 3.331 97 N HA 0.207 4.947 4.740 -0.000 0.000 0.303 97 N C -1.752 173.814 175.510 0.094 0.000 1.326 97 N CA -0.243 52.784 53.050 -0.038 0.000 1.207 97 N CB -0.549 37.958 38.487 0.034 0.000 1.477 97 N HN 0.368 nan 8.380 nan 0.000 0.541 98 F N -0.639 119.280 119.950 -0.052 0.000 2.725 98 F HA 0.451 4.978 4.527 -0.000 0.000 0.309 98 F C -2.140 173.613 175.800 -0.078 0.000 1.132 98 F CA -1.577 56.393 58.000 -0.050 0.000 0.957 98 F CB 0.455 39.434 39.000 -0.035 0.000 1.286 98 F HN -0.132 nan 8.300 nan 0.000 0.440 99 L N 2.547 123.905 121.223 0.224 0.000 2.282 99 L HA 0.543 4.883 4.340 -0.000 0.000 0.288 99 L C -0.496 176.496 176.870 0.203 0.000 1.033 99 L CA -0.123 54.777 54.840 0.100 0.000 0.807 99 L CB 1.419 43.508 42.059 0.051 0.000 1.209 99 L HN 0.741 nan 8.230 nan 0.000 0.423 100 E N 5.859 126.146 120.200 0.146 0.000 2.200 100 E HA 0.403 4.753 4.350 -0.000 0.000 0.283 100 E C -1.000 175.667 176.600 0.112 0.000 1.015 100 E CA -0.258 56.239 56.400 0.163 0.000 0.819 100 E CB 1.461 31.248 29.700 0.146 0.000 1.081 100 E HN 0.554 nan 8.360 nan 0.000 0.397 101 I N 2.339 122.997 120.570 0.146 0.000 2.465 101 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 101 I C -0.386 175.860 176.117 0.214 0.000 1.014 101 I CA -0.516 60.866 61.300 0.136 0.000 1.093 101 I CB 2.190 40.247 38.000 0.096 0.000 1.267 101 I HN 0.297 nan 8.210 nan 0.000 0.431 102 T N 6.667 121.311 114.554 0.149 0.000 2.840 102 T HA 0.524 4.874 4.350 -0.000 0.000 0.287 102 T C -0.113 174.674 174.700 0.145 0.000 0.991 102 T CA -0.345 61.854 62.100 0.165 0.000 0.964 102 T CB 1.246 70.171 68.868 0.095 0.000 0.954 102 T HN 0.278 nan 8.240 nan 0.000 0.438 103 I N 3.721 124.415 120.570 0.207 0.000 2.287 103 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 103 I C 0.469 176.659 176.117 0.122 0.000 1.069 103 I CA -0.457 60.932 61.300 0.149 0.000 1.237 103 I CB 0.898 39.003 38.000 0.174 0.000 1.418 103 I HN 0.525 nan 8.210 nan 0.000 0.481 104 Q N 6.051 125.901 119.800 0.083 0.000 2.257 104 Q HA 0.640 4.980 4.340 -0.000 0.000 0.255 104 Q C -0.197 175.833 176.000 0.051 0.000 0.920 104 Q CA -0.292 55.548 55.803 0.061 0.000 0.927 104 Q CB 1.899 30.666 28.738 0.048 0.000 1.229 104 Q HN 0.885 nan 8.270 nan 0.000 0.433 105 G N 1.248 110.075 108.800 0.045 0.000 2.600 105 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.103 105 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.103 105 G C 0.133 175.052 174.900 0.032 0.000 1.090 105 G CA 0.224 45.346 45.100 0.037 0.000 1.090 105 G HN 0.428 nan 8.290 nan 0.000 0.500 106 T N 1.206 115.780 114.554 0.033 0.000 2.915 106 T HA 0.270 4.620 4.350 -0.000 0.000 0.269 106 T C 1.712 176.429 174.700 0.029 0.000 1.071 106 T CA 2.240 64.356 62.100 0.028 0.000 1.132 106 T CB -0.134 68.750 68.868 0.027 0.000 0.878 106 T HN 1.194 nan 8.240 nan 0.000 0.479 107 A N 0.867 123.710 122.820 0.039 0.000 2.606 107 A HA 0.426 4.746 4.320 -0.000 0.000 0.290 107 A C 0.640 178.253 177.584 0.047 0.000 1.174 107 A CA -0.450 51.612 52.037 0.041 0.000 0.958 107 A CB -0.211 18.820 19.000 0.051 0.000 1.194 107 A HN 0.249 nan 8.150 nan 0.000 0.526 108 T N 1.364 115.945 114.554 0.045 0.000 2.581 108 T HA -0.057 4.293 4.350 -0.000 0.000 0.227 108 T C 0.138 174.855 174.700 0.028 0.000 1.023 108 T CA 1.334 63.463 62.100 0.048 0.000 1.158 108 T CB -0.237 68.650 68.868 0.030 0.000 1.013 108 T HN 0.681 nan 8.240 nan 0.000 0.462 109 R N 1.544 122.074 120.500 0.050 0.000 2.643 109 R HA 0.442 4.782 4.340 -0.000 0.000 0.269 109 R C -1.442 174.813 176.300 -0.076 0.000 1.037 109 R CA -0.675 55.381 56.100 -0.073 0.000 0.894 109 R CB 1.707 31.929 30.300 -0.130 0.000 1.238 109 R HN 0.575 nan 8.270 nan 0.000 0.459 110 T N 3.938 118.340 114.554 -0.254 0.000 2.786 110 T HA 0.505 4.855 4.350 -0.000 0.000 0.283 110 T C -1.081 173.433 174.700 -0.309 0.000 0.992 110 T CA -0.285 61.742 62.100 -0.120 0.000 0.954 110 T CB 0.321 69.163 68.868 -0.043 0.000 0.934 110 T HN 0.236 nan 8.240 nan 0.000 0.440 111 F N 1.644 121.605 119.950 0.017 0.000 2.458 111 F HA 0.642 5.169 4.527 -0.000 0.000 0.330 111 F C 0.704 176.505 175.800 0.003 0.000 1.082 111 F CA -1.438 56.572 58.000 0.017 0.000 0.995 111 F CB 1.240 40.265 39.000 0.041 0.000 1.170 111 F HN 0.270 nan 8.300 nan 0.000 0.478 112 R N 1.430 122.012 120.500 0.137 0.000 2.343 112 R HA 0.727 5.067 4.340 -0.000 0.000 0.320 112 R C -1.944 174.371 176.300 0.025 0.000 0.956 112 R CA -0.431 55.676 56.100 0.011 0.000 0.836 112 R CB 1.178 31.357 30.300 -0.202 0.000 1.151 112 R HN 0.595 nan 8.270 nan 0.000 0.450 113 V N 7.224 127.149 119.914 0.018 0.000 2.448 113 V HA 0.454 4.574 4.120 -0.000 0.000 0.295 113 V C -2.036 174.055 176.094 -0.006 0.000 1.025 113 V CA -1.941 60.290 62.300 -0.115 0.000 0.859 113 V CB 1.731 33.443 31.823 -0.185 0.000 0.988 113 V HN 0.821 nan 8.190 nan 0.000 0.431 114 P HA 0.302 nan 4.420 nan 0.000 0.279 114 P C -1.010 176.324 177.300 0.057 0.000 1.239 114 P CA -0.250 62.888 63.100 0.064 0.000 0.789 114 P CB 1.215 32.955 31.700 0.067 0.000 0.933 115 L N 4.552 125.827 121.223 0.088 0.000 2.264 115 L HA 0.475 4.815 4.340 -0.000 0.000 0.289 115 L C 0.924 177.837 176.870 0.071 0.000 1.044 115 L CA -0.858 54.026 54.840 0.074 0.000 0.807 115 L CB 0.665 42.764 42.059 0.066 0.000 1.192 115 L HN 0.358 nan 8.230 nan 0.000 0.425 116 I N -1.613 119.001 120.570 0.073 0.000 3.076 116 I HA 0.545 4.715 4.170 -0.000 0.000 0.313 116 I C -0.621 175.535 176.117 0.064 0.000 1.053 116 I CA -0.953 60.387 61.300 0.067 0.000 1.048 116 I CB 1.729 39.770 38.000 0.069 0.000 1.264 116 I HN 0.354 nan 8.210 nan 0.000 0.498 117 D N 2.828 123.260 120.400 0.053 0.000 2.210 117 D HA 0.447 5.087 4.640 -0.000 0.000 0.249 117 D C -0.516 175.811 176.300 0.045 0.000 1.078 117 D CA 0.034 54.062 54.000 0.046 0.000 0.875 117 D CB 2.336 43.158 40.800 0.036 0.000 1.175 117 D HN 0.508 nan 8.370 nan 0.000 0.440 118 V N -2.035 117.905 119.914 0.042 0.000 2.588 118 V HA 0.621 4.741 4.120 -0.000 0.000 0.304 118 V C 0.226 176.333 176.094 0.022 0.000 1.042 118 V CA -1.161 61.159 62.300 0.034 0.000 0.877 118 V CB 0.954 32.799 31.823 0.037 0.000 0.996 118 V HN 0.567 nan 8.190 nan 0.000 0.425 119 E N 1.979 122.189 120.200 0.017 0.000 2.406 119 E HA 0.446 4.796 4.350 -0.000 0.000 0.247 119 E C 0.347 176.949 176.600 0.004 0.000 1.160 119 E CA 0.719 57.126 56.400 0.012 0.000 0.950 119 E CB -0.442 29.265 29.700 0.011 0.000 0.993 119 E HN 1.594 nan 8.360 nan 0.000 0.472 123 V N 2.290 122.196 119.914 -0.013 0.000 2.777 123 V HA 0.337 4.457 4.120 -0.000 0.000 0.306 123 V C -0.519 175.568 176.094 -0.012 0.000 1.112 123 V CA -0.867 61.426 62.300 -0.011 0.000 0.917 123 V CB 2.562 34.379 31.823 -0.011 0.000 1.018 123 V HN 0.479 nan 8.190 nan 0.000 0.426 124 D N 1.694 122.089 120.400 -0.009 0.000 2.388 124 D HA 0.573 5.213 4.640 -0.000 0.000 0.254 124 D C -0.617 175.680 176.300 -0.005 0.000 1.111 124 D CA -0.387 53.608 54.000 -0.008 0.000 0.993 124 D CB 1.470 42.267 40.800 -0.006 0.000 1.118 124 D HN 0.393 nan 8.370 nan 0.000 0.502 125 L N 2.552 123.773 121.223 -0.003 0.000 2.260 125 L HA 0.409 4.749 4.340 -0.000 0.000 0.289 125 L C -2.247 174.633 176.870 0.016 0.000 1.057 125 L CA -1.517 53.326 54.840 0.006 0.000 0.811 125 L CB 0.343 42.401 42.059 -0.001 0.000 1.184 125 L HN 0.276 nan 8.230 nan 0.000 0.429 126 P HA 0.196 nan 4.420 nan 0.000 0.271 126 P C -1.045 176.270 177.300 0.025 0.000 1.218 126 P CA -0.228 62.881 63.100 0.014 0.000 0.780 126 P CB 0.529 32.234 31.700 0.008 0.000 0.901 127 E N 1.953 122.148 120.200 -0.008 0.000 2.373 127 E HA 0.241 4.591 4.350 -0.000 0.000 0.233 127 E C -0.983 175.551 176.600 -0.110 0.000 1.035 127 E CA -0.391 56.003 56.400 -0.009 0.000 0.930 127 E CB -0.621 29.076 29.700 -0.005 0.000 1.278 127 E HN 0.191 nan 8.360 nan 0.000 0.452 128 L N 3.858 124.929 121.223 -0.253 0.000 2.397 128 L HA 0.270 4.610 4.340 -0.000 0.000 0.271 128 L C -1.644 174.808 176.870 -0.696 0.000 1.148 128 L CA -2.117 52.360 54.840 -0.605 0.000 0.825 128 L CB 0.330 41.746 42.059 -1.072 0.000 1.117 128 L HN 0.360 nan 8.230 nan 0.000 0.456 129 P HA 0.073 nan 4.420 nan 0.000 0.225 129 P C -0.271 176.903 177.300 -0.211 0.000 1.768 129 P CA -0.273 62.678 63.100 -0.249 0.000 0.943 129 P CB -0.512 31.101 31.700 -0.146 0.000 1.936 130 F N 0.753 120.707 119.950 0.006 0.000 2.628 130 F HA 0.002 4.529 4.527 -0.000 0.000 0.346 130 F C 2.178 177.947 175.800 -0.052 0.000 1.188 130 F CA 0.763 58.755 58.000 -0.012 0.000 1.376 130 F CB 0.067 39.068 39.000 0.002 0.000 1.104 130 F HN 0.087 nan 8.300 nan 0.000 0.616 131 T N -1.761 112.846 114.554 0.087 0.000 3.003 131 T HA 0.616 4.966 4.350 -0.000 0.000 0.261 131 T C 0.009 174.655 174.700 -0.089 0.000 1.003 131 T CA 0.164 62.257 62.100 -0.012 0.000 0.917 131 T CB 0.171 69.019 68.868 -0.033 0.000 1.084 131 T HN 0.716 nan 8.240 nan 0.000 0.522 132 A N 1.207 123.915 122.820 -0.186 0.000 2.427 132 A HA 0.729 5.049 4.320 -0.000 0.000 0.298 132 A C -0.859 176.603 177.584 -0.202 0.000 1.036 132 A CA -0.910 50.966 52.037 -0.269 0.000 0.701 132 A CB 1.713 20.383 19.000 -0.549 0.000 1.250 132 A HN 0.299 nan 8.150 nan 0.000 0.412 133 K N 2.313 122.645 120.400 -0.113 0.000 2.397 133 K HA 0.738 5.058 4.320 -0.000 0.000 0.253 133 K C -1.882 174.653 176.600 -0.108 0.000 0.932 133 K CA -0.395 55.838 56.287 -0.089 0.000 0.795 133 K CB 1.962 34.428 32.500 -0.057 0.000 1.159 133 K HN 0.474 nan 8.250 nan 0.000 0.424 134 V N 3.655 123.482 119.914 -0.145 0.000 2.925 134 V HA 0.427 4.547 4.120 -0.000 0.000 0.311 134 V C -1.104 174.884 176.094 -0.176 0.000 1.104 134 V CA -0.877 61.276 62.300 -0.245 0.000 0.954 134 V CB 2.305 33.761 31.823 -0.612 0.000 1.022 134 V HN 0.591 nan 8.190 nan 0.000 0.427 135 V N 4.988 124.819 119.914 -0.138 0.000 2.407 135 V HA 0.645 4.765 4.120 -0.000 0.000 0.291 135 V C -0.170 175.886 176.094 -0.064 0.000 1.018 135 V CA -0.405 61.855 62.300 -0.067 0.000 0.842 135 V CB 1.620 33.422 31.823 -0.033 0.000 0.996 135 V HN 0.756 nan 8.190 nan 0.000 0.426 136 V N 3.570 123.462 119.914 -0.036 0.000 3.181 136 V HA 0.716 4.835 4.120 -0.000 0.000 0.314 136 V C -0.601 175.514 176.094 0.036 0.000 1.173 136 V CA -1.101 61.197 62.300 -0.004 0.000 1.052 136 V CB 2.258 34.081 31.823 0.000 0.000 1.123 136 V HN 0.576 nan 8.190 nan 0.000 0.454 137 L N 1.172 122.420 121.223 0.042 0.000 2.325 137 L HA 0.549 4.889 4.340 -0.000 0.000 0.279 137 L C 1.823 178.722 176.870 0.048 0.000 1.054 137 L CA 0.121 54.990 54.840 0.049 0.000 0.804 137 L CB 1.590 43.673 42.059 0.040 0.000 1.200 137 L HN 0.975 nan 8.230 nan 0.000 0.436 138 G N 0.952 109.781 108.800 0.048 0.000 2.469 138 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 138 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 138 G C 1.243 176.155 174.900 0.020 0.000 1.136 138 G CA 1.006 46.122 45.100 0.027 0.000 0.759 138 G HN 0.877 nan 8.290 nan 0.000 0.562 139 E N 0.633 120.846 120.200 0.022 0.000 2.013 139 E HA -0.219 4.131 4.350 -0.000 0.000 0.202 139 E C 2.801 179.412 176.600 0.019 0.000 1.018 139 E CA 2.786 59.196 56.400 0.017 0.000 0.834 139 E CB -0.459 29.252 29.700 0.018 0.000 0.770 139 E HN 0.414 nan 8.360 nan 0.000 0.459 140 V N 0.055 119.985 119.914 0.026 0.000 2.282 140 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 140 V C 2.602 178.715 176.094 0.031 0.000 1.057 140 V CA 1.996 64.313 62.300 0.028 0.000 1.032 140 V CB -1.063 30.784 31.823 0.041 0.000 0.645 140 V HN 0.340 nan 8.190 nan 0.000 0.447 141 L N 0.652 121.902 121.223 0.045 0.000 2.046 141 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 141 L C 2.599 179.493 176.870 0.040 0.000 1.077 141 L CA 2.026 56.901 54.840 0.058 0.000 0.747 141 L CB -0.854 41.248 42.059 0.071 0.000 0.896 141 L HN 0.322 nan 8.230 nan 0.000 0.432 142 K N -0.752 119.661 120.400 0.021 0.000 2.097 142 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 142 K C 2.057 178.661 176.600 0.007 0.000 1.050 142 K CA 1.093 57.384 56.287 0.007 0.000 0.938 142 K CB -0.321 32.177 32.500 -0.004 0.000 0.718 142 K HN 0.457 nan 8.250 nan 0.000 0.442 143 A N 1.856 124.681 122.820 0.008 0.000 1.835 143 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 143 A C 2.456 180.043 177.584 0.004 0.000 1.199 143 A CA 1.922 53.961 52.037 0.004 0.000 0.615 143 A CB -1.043 17.958 19.000 0.003 0.000 0.838 143 A HN 0.302 nan 8.150 nan 0.000 0.444 144 A N -0.720 122.103 122.820 0.005 0.000 1.917 144 A HA -0.092 4.227 4.320 -0.000 0.000 0.219 144 A C 2.235 179.832 177.584 0.021 0.000 1.182 144 A CA 2.140 54.178 52.037 0.001 0.000 0.633 144 A CB -1.061 17.928 19.000 -0.018 0.000 0.819 144 A HN 0.480 nan 8.150 nan 0.000 0.448 145 V N -0.209 119.726 119.914 0.035 0.000 2.427 145 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 145 V C 2.505 178.607 176.094 0.013 0.000 1.051 145 V CA 2.333 64.655 62.300 0.038 0.000 1.048 145 V CB -0.574 31.269 31.823 0.034 0.000 0.666 145 V HN 0.686 nan 8.190 nan 0.000 0.456 146 K N 0.166 120.568 120.400 0.003 0.000 2.062 146 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 146 K C 2.260 178.858 176.600 -0.003 0.000 1.051 146 K CA 1.237 57.521 56.287 -0.005 0.000 0.941 146 K CB -0.306 32.190 32.500 -0.008 0.000 0.719 146 K HN 0.387 nan 8.250 nan 0.000 0.440 147 A N 1.311 124.131 122.820 -0.001 0.000 1.873 147 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 147 A C 2.351 179.934 177.584 -0.001 0.000 1.193 147 A CA 2.187 54.222 52.037 -0.003 0.000 0.629 147 A CB -1.012 17.985 19.000 -0.006 0.000 0.826 147 A HN 0.483 nan 8.150 nan 0.000 0.447 148 A N 0.141 122.964 122.820 0.005 0.000 1.972 148 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 148 A C 2.389 179.976 177.584 0.005 0.000 1.169 148 A CA 2.148 54.191 52.037 0.010 0.000 0.635 148 A CB -0.965 18.052 19.000 0.029 0.000 0.810 148 A HN 1.134 nan 8.150 nan 0.000 0.446 149 S N -0.399 115.302 115.700 0.001 0.000 2.547 149 S HA 0.031 4.501 4.470 -0.000 0.000 0.235 149 S C 1.478 176.072 174.600 -0.010 0.000 0.980 149 S CA 1.125 59.320 58.200 -0.008 0.000 0.941 149 S CB -0.508 62.683 63.200 -0.015 0.000 0.763 149 S HN 0.479 nan 8.310 nan 0.000 0.532 150 L N 0.858 122.076 121.223 -0.008 0.000 2.477 150 L HA 0.179 4.519 4.340 -0.000 0.000 0.220 150 L C 2.233 179.099 176.870 -0.007 0.000 1.106 150 L CA 0.477 55.312 54.840 -0.009 0.000 0.851 150 L CB 0.040 42.094 42.059 -0.008 0.000 0.994 150 L HN 0.466 nan 8.230 nan 0.000 0.462 151 V N -6.506 113.404 119.914 -0.005 0.000 3.090 151 V HA 0.283 4.403 4.120 -0.000 0.000 0.237 151 V C 0.823 176.914 176.094 -0.004 0.000 1.209 151 V CA -0.001 62.296 62.300 -0.005 0.000 1.209 151 V CB 0.795 32.615 31.823 -0.004 0.000 0.971 151 V HN 0.120 nan 8.190 nan 0.000 0.477 152 S N 0.909 116.608 115.700 -0.001 0.000 2.671 152 S HA 0.518 4.987 4.470 -0.000 0.000 0.299 152 S C -0.155 174.445 174.600 -0.000 0.000 1.116 152 S CA 0.211 58.411 58.200 -0.000 0.000 0.912 152 S CB 1.906 65.109 63.200 0.004 0.000 1.130 152 S HN 0.674 nan 8.310 nan 0.000 0.501 153 D N 0.480 120.880 120.400 -0.000 0.000 2.369 153 D HA 0.188 4.828 4.640 -0.000 0.000 0.211 153 D C 0.295 176.602 176.300 0.011 0.000 1.077 153 D CA 0.002 54.002 54.000 -0.001 0.000 0.842 153 D CB 0.043 40.840 40.800 -0.005 0.000 0.947 153 D HN 0.327 nan 8.370 nan 0.000 0.509 154 S N -0.156 115.552 115.700 0.013 0.000 2.540 154 S HA 0.561 5.031 4.470 -0.000 0.000 0.275 154 S C -1.021 173.596 174.600 0.029 0.000 1.123 154 S CA -0.999 57.212 58.200 0.018 0.000 0.907 154 S CB 2.244 65.442 63.200 -0.004 0.000 1.081 154 S HN 0.093 nan 8.310 nan 0.000 0.476 155 I N 2.133 122.736 120.570 0.055 0.000 2.530 155 I HA 0.583 4.753 4.170 -0.000 0.000 0.297 155 I C -0.791 175.407 176.117 0.134 0.000 1.011 155 I CA -0.843 60.520 61.300 0.105 0.000 1.107 155 I CB 1.813 39.915 38.000 0.170 0.000 1.285 155 I HN 1.029 nan 8.210 nan 0.000 0.436 156 K N 6.448 126.941 120.400 0.155 0.000 2.206 156 K HA 0.444 4.764 4.320 -0.000 0.000 0.264 156 K C -1.692 175.110 176.600 0.337 0.000 0.967 156 K CA -0.447 55.939 56.287 0.166 0.000 0.844 156 K CB 1.115 33.655 32.500 0.067 0.000 1.099 156 K HN 0.304 nan 8.250 nan 0.000 0.441 157 F N 4.655 124.580 119.950 -0.043 0.000 2.421 157 F HA 0.499 5.026 4.527 -0.000 0.000 0.337 157 F C 0.107 175.950 175.800 0.071 0.000 1.105 157 F CA -1.004 56.928 58.000 -0.113 0.000 1.049 157 F CB 1.024 39.786 39.000 -0.397 0.000 1.139 157 F HN 0.301 nan 8.300 nan 0.000 0.479 158 I N 2.706 123.408 120.570 0.219 0.000 2.534 158 I HA 0.649 4.819 4.170 -0.000 0.000 0.288 158 I C -0.954 175.383 176.117 0.367 0.000 1.077 158 I CA -0.756 60.721 61.300 0.295 0.000 1.051 158 I CB 2.015 40.081 38.000 0.110 0.000 1.234 158 I HN 0.621 nan 8.210 nan 0.000 0.425 159 A N 6.547 129.628 122.820 0.436 0.000 2.408 159 A HA 0.874 5.194 4.320 -0.000 0.000 0.295 159 A C -0.869 176.814 177.584 0.165 0.000 1.040 159 A CA -0.592 51.658 52.037 0.354 0.000 0.707 159 A CB 1.612 20.877 19.000 0.442 0.000 1.235 159 A HN 0.772 nan 8.150 nan 0.000 0.418 160 R N 0.476 121.053 120.500 0.128 0.000 2.930 160 R HA 0.511 4.851 4.340 -0.000 0.000 0.257 160 R C -0.815 175.521 176.300 0.061 0.000 1.107 160 R CA -1.011 55.133 56.100 0.073 0.000 0.999 160 R CB 1.178 31.516 30.300 0.063 0.000 1.209 160 R HN 0.750 nan 8.270 nan 0.000 0.486 161 E N 1.815 122.038 120.200 0.038 0.000 2.529 161 E HA -0.094 4.256 4.350 -0.000 0.000 0.259 161 E C -0.586 176.037 176.600 0.037 0.000 0.966 161 E CA 0.741 57.159 56.400 0.030 0.000 0.937 161 E CB 0.037 29.748 29.700 0.019 0.000 0.923 161 E HN 0.433 nan 8.360 nan 0.000 0.468 162 N N 3.632 122.354 118.700 0.036 0.000 2.688 162 N HA -0.261 4.479 4.740 -0.000 0.000 0.258 162 N C -0.989 174.555 175.510 0.057 0.000 1.016 162 N CA 1.457 54.530 53.050 0.039 0.000 0.747 162 N CB -0.668 37.835 38.487 0.027 0.000 0.895 162 N HN 0.677 nan 8.380 nan 0.000 0.543 163 E N 0.030 120.283 120.200 0.089 0.000 2.935 163 E HA 0.266 4.616 4.350 -0.000 0.000 0.321 163 E C -2.042 174.685 176.600 0.212 0.000 1.070 163 E CA -0.543 55.925 56.400 0.114 0.000 0.882 163 E CB 0.844 30.590 29.700 0.076 0.000 1.224 163 E HN 0.079 nan 8.360 nan 0.000 0.445 164 F N 6.714 126.670 119.950 0.011 0.000 2.617 164 F HA 0.521 5.048 4.527 -0.000 0.000 0.325 164 F C -1.654 174.124 175.800 -0.037 0.000 1.179 164 F CA -0.604 57.401 58.000 0.007 0.000 0.965 164 F CB 0.619 39.615 39.000 -0.007 0.000 1.232 164 F HN 0.311 nan 8.300 nan 0.000 0.461 168 A N 0.875 123.696 122.820 0.003 0.000 2.577 168 A HA 0.550 4.870 4.320 -0.000 0.000 0.297 168 A C -1.838 175.747 177.584 0.001 0.000 1.060 168 A CA -0.857 51.186 52.037 0.010 0.000 0.697 168 A CB 1.639 20.649 19.000 0.017 0.000 1.281 168 A HN 0.556 nan 8.150 nan 0.000 0.402 169 E N 1.444 121.645 120.200 0.001 0.000 2.129 169 E HA 0.534 4.884 4.350 -0.000 0.000 0.268 169 E C 0.354 176.953 176.600 -0.002 0.000 0.900 169 E CA -0.249 56.150 56.400 -0.002 0.000 0.755 169 E CB 1.704 31.403 29.700 -0.002 0.000 1.117 169 E HN 0.848 nan 8.360 nan 0.000 0.410 170 G N 1.379 110.177 108.800 -0.003 0.000 2.537 170 G HA2 0.151 4.111 3.960 -0.000 0.000 0.297 170 G HA3 0.151 4.111 3.960 -0.000 0.000 0.297 170 G C 0.447 175.344 174.900 -0.004 0.000 1.310 170 G CA -0.444 44.654 45.100 -0.004 0.000 1.027 170 G HN 0.417 nan 8.290 nan 0.000 0.505 171 E N -1.238 118.959 120.200 -0.005 0.000 2.427 171 E HA 0.001 4.351 4.350 -0.000 0.000 0.196 171 E C 1.736 178.334 176.600 -0.004 0.000 1.028 171 E CA 1.347 57.745 56.400 -0.004 0.000 0.864 171 E CB 0.255 29.953 29.700 -0.005 0.000 0.813 171 E HN 0.574 nan 8.360 nan 0.000 0.514 172 T N -3.041 111.510 114.554 -0.004 0.000 3.507 172 T HA -0.016 4.334 4.350 -0.000 0.000 0.280 172 T C 0.610 175.307 174.700 -0.005 0.000 0.976 172 T CA -0.534 61.563 62.100 -0.004 0.000 1.096 172 T CB 0.136 69.001 68.868 -0.004 0.000 1.168 172 T HN 0.076 nan 8.240 nan 0.000 0.463 173 Q N 1.406 121.203 119.800 -0.005 0.000 2.378 173 Q HA 0.782 5.122 4.340 -0.000 0.000 0.276 173 Q C -1.009 174.988 176.000 -0.006 0.000 1.083 173 Q CA -1.066 54.734 55.803 -0.005 0.000 0.856 173 Q CB 2.006 30.740 28.738 -0.006 0.000 1.383 173 Q HN 0.652 nan 8.270 nan 0.000 0.458 174 E N -0.602 119.594 120.200 -0.007 0.000 2.446 174 E HA 0.770 5.120 4.350 -0.000 0.000 0.267 174 E C -1.176 175.418 176.600 -0.010 0.000 0.955 174 E CA -1.116 55.279 56.400 -0.007 0.000 0.842 174 E CB 1.971 31.667 29.700 -0.007 0.000 1.504 174 E HN 0.310 nan 8.360 nan 0.000 0.438 175 V N -0.239 119.669 119.914 -0.011 0.000 2.925 175 V HA 0.600 4.720 4.120 -0.000 0.000 0.311 175 V C -1.109 174.969 176.094 -0.026 0.000 1.104 175 V CA -0.547 61.743 62.300 -0.017 0.000 0.954 175 V CB 1.881 33.697 31.823 -0.013 0.000 1.022 175 V HN 0.842 nan 8.190 nan 0.000 0.427 176 E N 2.948 123.126 120.200 -0.037 0.000 2.400 176 E HA 0.625 4.975 4.350 -0.000 0.000 0.285 176 E C -2.240 174.319 176.600 -0.069 0.000 1.005 176 E CA -0.529 55.837 56.400 -0.056 0.000 0.816 176 E CB 2.161 31.834 29.700 -0.045 0.000 1.220 176 E HN 0.632 nan 8.360 nan 0.000 0.426 177 I N 3.683 124.188 120.570 -0.109 0.000 2.571 177 I HA 0.295 4.465 4.170 -0.000 0.000 0.286 177 I C -0.938 175.089 176.117 -0.150 0.000 1.134 177 I CA -0.681 60.553 61.300 -0.111 0.000 1.052 177 I CB 2.004 39.937 38.000 -0.113 0.000 1.237 177 I HN 0.350 nan 8.210 nan 0.000 0.435 178 K N 7.771 128.114 120.400 -0.094 0.000 2.235 178 K HA 0.715 5.035 4.320 -0.000 0.000 0.266 178 K C -1.624 174.956 176.600 -0.033 0.000 0.980 178 K CA -0.462 55.776 56.287 -0.081 0.000 0.849 178 K CB 1.227 33.700 32.500 -0.045 0.000 1.098 178 K HN 0.576 nan 8.250 nan 0.000 0.445 179 L N 3.381 124.604 121.223 0.001 0.000 2.342 179 L HA 0.544 4.884 4.340 -0.000 0.000 0.271 179 L C -0.076 176.848 176.870 0.090 0.000 1.008 179 L CA -0.853 54.028 54.840 0.069 0.000 0.818 179 L CB 2.145 44.297 42.059 0.155 0.000 1.296 179 L HN 0.849 nan 8.230 nan 0.000 0.427 180 T N -1.914 112.679 114.554 0.065 0.000 2.865 180 T HA 0.323 4.673 4.350 -0.000 0.000 0.294 180 T C 0.508 175.235 174.700 0.044 0.000 1.119 180 T CA -0.795 61.339 62.100 0.055 0.000 1.007 180 T CB 1.547 70.437 68.868 0.036 0.000 1.225 180 T HN 0.245 nan 8.240 nan 0.000 0.515 181 L N 1.189 122.432 121.223 0.033 0.000 2.351 181 L HA -0.040 4.300 4.340 -0.000 0.000 0.220 181 L C 2.138 179.019 176.870 0.018 0.000 1.127 181 L CA 1.864 56.718 54.840 0.022 0.000 0.786 181 L CB -1.196 40.872 42.059 0.014 0.000 0.914 181 L HN 0.949 nan 8.230 nan 0.000 0.443 182 E N -3.043 117.168 120.200 0.020 0.000 2.444 182 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 182 E C 0.560 177.170 176.600 0.017 0.000 1.041 182 E CA 0.280 56.689 56.400 0.015 0.000 0.883 182 E CB -0.118 29.590 29.700 0.013 0.000 1.024 182 E HN 0.391 nan 8.360 nan 0.000 0.470 183 D N 0.820 121.233 120.400 0.022 0.000 2.369 183 D HA -0.004 4.636 4.640 -0.000 0.000 0.211 183 D C 0.012 176.325 176.300 0.022 0.000 1.077 183 D CA -0.058 53.956 54.000 0.023 0.000 0.842 183 D CB 0.310 41.127 40.800 0.030 0.000 0.947 183 D HN 0.005 nan 8.370 nan 0.000 0.509 184 E N -0.893 119.319 120.200 0.020 0.000 3.208 184 E HA -0.237 4.113 4.350 -0.000 0.000 0.277 184 E C 1.491 178.105 176.600 0.022 0.000 0.989 184 E CA 1.028 57.439 56.400 0.018 0.000 0.850 184 E CB -1.304 28.404 29.700 0.014 0.000 1.429 184 E HN 0.461 nan 8.360 nan 0.000 0.463 185 G N -1.220 107.598 108.800 0.029 0.000 2.662 185 G HA2 0.074 4.034 3.960 -0.000 0.000 0.212 185 G HA3 0.074 4.034 3.960 -0.000 0.000 0.212 185 G C 0.286 175.209 174.900 0.039 0.000 1.141 185 G CA 0.093 45.214 45.100 0.036 0.000 0.797 185 G HN 0.215 nan 8.290 nan 0.000 0.531 186 L N 1.888 123.134 121.223 0.037 0.000 2.294 186 L HA 0.518 4.858 4.340 -0.000 0.000 0.283 186 L C 0.499 177.373 176.870 0.007 0.000 1.015 186 L CA -0.289 54.565 54.840 0.023 0.000 0.831 186 L CB 1.272 43.362 42.059 0.051 0.000 1.217 186 L HN 0.038 nan 8.230 nan 0.000 0.420 187 L N 3.205 124.424 121.223 -0.006 0.000 2.416 187 L HA 0.237 4.577 4.340 -0.000 0.000 0.216 187 L C -0.040 176.820 176.870 -0.017 0.000 1.098 187 L CA 0.365 55.200 54.840 -0.008 0.000 0.840 187 L CB 0.153 42.208 42.059 -0.006 0.000 0.981 187 L HN 0.584 nan 8.230 nan 0.000 0.462 188 D N -0.753 119.630 120.400 -0.030 0.000 2.706 188 D HA 0.454 5.094 4.640 -0.000 0.000 0.225 188 D C -1.620 174.649 176.300 -0.052 0.000 1.241 188 D CA -0.374 53.605 54.000 -0.034 0.000 0.784 188 D CB 2.590 43.368 40.800 -0.036 0.000 1.521 188 D HN -0.080 nan 8.370 nan 0.000 0.461 189 I N 1.164 121.710 120.570 -0.041 0.000 2.722 189 I HA 0.484 4.654 4.170 -0.000 0.000 0.292 189 I C -1.933 174.165 176.117 -0.032 0.000 1.267 189 I CA -0.415 60.856 61.300 -0.048 0.000 1.036 189 I CB 1.836 39.822 38.000 -0.022 0.000 1.281 189 I HN 0.381 nan 8.210 nan 0.000 0.423 190 E N 7.258 127.434 120.200 -0.039 0.000 2.432 190 E HA 0.442 4.792 4.350 -0.000 0.000 0.272 190 E C -1.666 174.913 176.600 -0.036 0.000 0.937 190 E CA -0.562 55.822 56.400 -0.028 0.000 0.812 190 E CB 1.871 31.555 29.700 -0.025 0.000 1.377 190 E HN 0.530 nan 8.360 nan 0.000 0.399 191 V N 0.981 120.879 119.914 -0.026 0.000 3.096 191 V HA 0.518 4.638 4.120 -0.000 0.000 0.319 191 V C 0.261 176.342 176.094 -0.022 0.000 1.103 191 V CA -0.222 62.056 62.300 -0.037 0.000 1.016 191 V CB 1.934 33.742 31.823 -0.025 0.000 1.090 191 V HN 0.763 nan 8.190 nan 0.000 0.449 192 Q N 0.235 120.021 119.800 -0.024 0.000 2.313 192 Q HA 0.346 4.686 4.340 -0.000 0.000 0.263 192 Q C 0.012 176.008 176.000 -0.007 0.000 0.820 192 Q CA 0.366 56.162 55.803 -0.011 0.000 0.974 192 Q CB 1.146 29.879 28.738 -0.009 0.000 1.156 192 Q HN 0.974 nan 8.270 nan 0.000 0.517 193 E N 0.348 120.541 120.200 -0.012 0.000 2.423 193 E HA 0.288 4.638 4.350 -0.000 0.000 0.280 193 E C -1.332 175.269 176.600 0.002 0.000 1.030 193 E CA -0.771 55.628 56.400 -0.001 0.000 0.812 193 E CB 1.236 30.936 29.700 0.001 0.000 1.313 193 E HN -0.008 nan 8.360 nan 0.000 0.456 194 E N 0.534 120.745 120.200 0.019 0.000 2.502 194 E HA 0.061 4.411 4.350 -0.000 0.000 0.261 194 E C -0.992 175.633 176.600 0.042 0.000 0.974 194 E CA 0.776 57.199 56.400 0.039 0.000 0.936 194 E CB 0.597 30.324 29.700 0.046 0.000 0.926 194 E HN 0.436 nan 8.360 nan 0.000 0.459 195 T N 5.573 120.168 114.554 0.069 0.000 2.949 195 T HA 0.339 4.689 4.350 -0.000 0.000 0.300 195 T C -0.967 173.923 174.700 0.316 0.000 0.988 195 T CA -0.854 61.297 62.100 0.085 0.000 0.993 195 T CB 1.001 69.765 68.868 -0.174 0.000 0.984 195 T HN 0.321 nan 8.240 nan 0.000 0.442 196 K N 1.697 122.283 120.400 0.311 0.000 2.318 196 K HA 0.859 5.179 4.320 -0.000 0.000 0.249 196 K C -0.689 176.103 176.600 0.320 0.000 0.942 196 K CA -0.949 55.543 56.287 0.341 0.000 0.808 196 K CB 2.357 34.964 32.500 0.179 0.000 1.189 196 K HN 0.519 nan 8.250 nan 0.000 0.428 197 S N 0.302 116.151 115.700 0.248 0.000 2.565 197 S HA 0.635 5.105 4.470 -0.000 0.000 0.274 197 S C -1.988 172.439 174.600 -0.288 0.000 1.144 197 S CA -0.652 57.544 58.200 -0.007 0.000 0.849 197 S CB 1.443 64.730 63.200 0.145 0.000 1.103 197 S HN 0.713 nan 8.310 nan 0.000 0.455 198 A N 2.267 124.737 122.820 -0.583 0.000 2.356 198 A HA 0.962 5.282 4.320 -0.000 0.000 0.323 198 A C -1.834 175.122 177.584 -1.046 0.000 1.119 198 A CA -0.453 51.255 52.037 -0.548 0.000 0.790 198 A CB 0.835 19.687 19.000 -0.246 0.000 1.273 198 A HN 0.786 nan 8.150 nan 0.000 0.452 199 Y N -0.775 119.412 120.300 -0.189 0.000 2.615 199 Y HA 0.556 5.106 4.550 0.000 0.000 0.341 199 Y C 0.786 176.633 175.900 -0.088 0.000 1.089 199 Y CA -0.580 57.407 58.100 -0.189 0.000 1.049 199 Y CB 1.874 40.119 38.460 -0.357 0.000 1.296 199 Y HN 0.852 nan 8.280 nan 0.000 0.470 200 G N 0.538 109.435 108.800 0.162 0.000 2.351 200 G HA2 0.354 4.314 3.960 -0.000 0.000 0.287 200 G HA3 0.354 4.314 3.960 -0.000 0.000 0.287 200 G C 0.624 175.603 174.900 0.131 0.000 1.159 200 G CA -0.354 44.852 45.100 0.178 0.000 0.929 200 G HN 0.615 nan 8.290 nan 0.000 0.435 201 V N 2.797 122.747 119.914 0.060 0.000 2.317 201 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 201 V C 3.036 179.119 176.094 -0.019 0.000 1.065 201 V CA 2.572 64.886 62.300 0.023 0.000 1.049 201 V CB -0.394 31.435 31.823 0.009 0.000 0.651 201 V HN 0.743 nan 8.190 nan 0.000 0.450 202 S N -1.678 113.982 115.700 -0.067 0.000 2.423 202 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 202 S C 1.830 176.275 174.600 -0.259 0.000 1.014 202 S CA 1.421 59.509 58.200 -0.185 0.000 0.965 202 S CB -0.296 62.736 63.200 -0.280 0.000 0.785 202 S HN 0.682 nan 8.310 nan 0.000 0.495 203 Y N 0.964 121.222 120.300 -0.070 0.000 2.269 203 Y HA 0.250 4.800 4.550 -0.000 0.000 0.294 203 Y C 2.121 177.923 175.900 -0.163 0.000 1.120 203 Y CA 0.703 58.740 58.100 -0.106 0.000 1.159 203 Y CB -0.226 38.180 38.460 -0.090 0.000 1.024 203 Y HN 0.156 nan 8.280 nan 0.000 0.532 204 L N -1.029 120.198 121.223 0.008 0.000 2.191 204 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 204 L C 2.618 179.430 176.870 -0.096 0.000 1.103 204 L CA 1.172 55.962 54.840 -0.084 0.000 0.769 204 L CB -0.497 41.531 42.059 -0.052 0.000 0.908 204 L HN 0.201 nan 8.230 nan 0.000 0.438 205 S N -0.596 115.057 115.700 -0.078 0.000 2.343 205 S HA -0.126 4.344 4.470 -0.000 0.000 0.219 205 S C 0.890 175.428 174.600 -0.103 0.000 1.033 205 S CA 0.848 59.001 58.200 -0.079 0.000 1.014 205 S CB -0.184 62.968 63.200 -0.079 0.000 0.915 205 S HN 0.342 nan 8.310 nan 0.000 0.435 209 K N 3.173 123.529 120.400 -0.073 0.000 2.015 209 K HA -0.005 4.315 4.320 -0.000 0.000 0.216 209 K C 1.579 178.149 176.600 -0.050 0.000 1.052 209 K CA 2.725 58.979 56.287 -0.054 0.000 0.937 209 K CB -0.927 31.542 32.500 -0.052 0.000 0.719 209 K HN 0.788 nan 8.250 nan 0.000 0.446 210 G N 0.237 109.003 108.800 -0.057 0.000 3.562 210 G HA2 0.258 4.218 3.960 -0.000 0.000 0.279 210 G HA3 0.258 4.218 3.960 -0.000 0.000 0.279 210 G C -0.909 173.928 174.900 -0.106 0.000 1.314 210 G CA -0.453 44.609 45.100 -0.064 0.000 1.189 210 G HN 0.088 nan 8.290 nan 0.000 0.562 211 L N 1.601 122.762 121.223 -0.104 0.000 2.282 211 L HA 0.610 4.950 4.340 -0.000 0.000 0.288 211 L C 1.090 177.911 176.870 -0.081 0.000 1.033 211 L CA -0.818 53.937 54.840 -0.142 0.000 0.807 211 L CB 1.082 43.072 42.059 -0.115 0.000 1.209 211 L HN 0.153 nan 8.230 nan 0.000 0.423 212 G N 2.659 111.414 108.800 -0.075 0.000 2.716 212 G HA2 0.140 4.100 3.960 -0.000 0.000 0.251 212 G HA3 0.140 4.100 3.960 -0.000 0.000 0.251 212 G C 0.644 175.542 174.900 -0.003 0.000 1.224 212 G CA -0.248 44.840 45.100 -0.021 0.000 0.891 212 G HN 0.695 nan 8.290 nan 0.000 0.561 213 K N -0.010 120.396 120.400 0.011 0.000 2.167 213 K HA 0.152 4.472 4.320 -0.000 0.000 0.203 213 K C 2.505 179.123 176.600 0.030 0.000 1.052 213 K CA 1.235 57.532 56.287 0.017 0.000 0.956 213 K CB 0.026 32.535 32.500 0.015 0.000 0.735 213 K HN 0.390 nan 8.250 nan 0.000 0.451 214 A N 0.708 123.551 122.820 0.038 0.000 2.178 214 A HA 0.027 4.347 4.320 -0.000 0.000 0.211 214 A C -0.095 177.537 177.584 0.079 0.000 1.157 214 A CA 0.041 52.109 52.037 0.051 0.000 0.780 214 A CB -0.175 18.853 19.000 0.048 0.000 0.828 214 A HN 0.138 nan 8.150 nan 0.000 0.476 215 D N 1.298 121.753 120.400 0.091 0.000 2.478 215 D HA 0.215 4.855 4.640 -0.000 0.000 0.234 215 D C 0.102 176.506 176.300 0.173 0.000 1.154 215 D CA 0.903 55.005 54.000 0.170 0.000 0.874 215 D CB 0.415 41.261 40.800 0.077 0.000 1.198 215 D HN 0.442 nan 8.370 nan 0.000 0.455 216 E N 0.173 120.527 120.200 0.256 0.000 2.212 216 E HA 0.589 4.939 4.350 -0.000 0.000 0.268 216 E C -1.126 175.629 176.600 0.258 0.000 0.902 216 E CA -0.927 55.584 56.400 0.185 0.000 0.779 216 E CB 2.755 32.526 29.700 0.118 0.000 1.172 216 E HN 0.067 nan 8.360 nan 0.000 0.409 217 V N 2.022 122.042 119.914 0.176 0.000 2.876 217 V HA 0.428 4.548 4.120 -0.000 0.000 0.312 217 V C -1.084 175.073 176.094 0.105 0.000 1.085 217 V CA -0.338 62.070 62.300 0.181 0.000 0.945 217 V CB 2.575 34.489 31.823 0.153 0.000 1.017 217 V HN 0.710 nan 8.190 nan 0.000 0.428 218 T N 6.974 121.592 114.554 0.107 0.000 2.771 218 T HA 0.625 4.975 4.350 -0.000 0.000 0.281 218 T C -0.450 174.251 174.700 0.003 0.000 0.982 218 T CA -0.039 62.093 62.100 0.054 0.000 0.978 218 T CB 0.706 69.645 68.868 0.118 0.000 0.930 218 T HN 0.449 nan 8.240 nan 0.000 0.447 219 I N 3.469 124.017 120.570 -0.035 0.000 2.406 219 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 219 I C -0.030 176.062 176.117 -0.041 0.000 0.999 219 I CA -0.833 60.451 61.300 -0.026 0.000 1.124 219 I CB 1.671 39.696 38.000 0.040 0.000 1.289 219 I HN 0.322 nan 8.210 nan 0.000 0.441 220 K N 7.231 127.526 120.400 -0.174 0.000 2.426 220 K HA 0.669 4.989 4.320 -0.000 0.000 0.254 220 K C -1.143 175.235 176.600 -0.370 0.000 0.936 220 K CA -0.534 55.531 56.287 -0.370 0.000 0.801 220 K CB 2.359 34.383 32.500 -0.793 0.000 1.139 220 K HN 0.505 nan 8.250 nan 0.000 0.424 221 F N -1.241 118.641 119.950 -0.112 0.000 2.869 221 F HA 0.849 5.376 4.527 -0.000 0.000 0.325 221 F C -0.500 175.573 175.800 0.456 0.000 1.184 221 F CA -1.079 57.090 58.000 0.281 0.000 0.951 221 F CB 1.366 40.531 39.000 0.276 0.000 1.421 221 F HN 0.513 nan 8.300 nan 0.000 0.501 222 G N 0.045 109.157 108.800 0.520 0.000 2.684 222 G HA2 0.435 4.395 3.960 -0.000 0.000 0.290 222 G HA3 0.435 4.395 3.960 -0.000 0.000 0.290 222 G C -2.283 172.807 174.900 0.317 0.000 1.425 222 G CA -1.406 43.839 45.100 0.241 0.000 0.822 222 G HN 0.811 nan 8.290 nan 0.000 0.482 223 N N 1.909 120.718 118.700 0.183 0.000 2.454 223 N HA 0.302 5.042 4.740 -0.000 0.000 0.260 223 N C 0.128 175.711 175.510 0.122 0.000 1.218 223 N CA 0.168 53.317 53.050 0.165 0.000 0.904 223 N CB 0.402 38.947 38.487 0.098 0.000 1.065 223 N HN 0.573 nan 8.380 nan 0.000 0.462 231 Y N 2.822 122.921 120.300 -0.336 0.000 2.341 231 Y HA 0.478 5.028 4.550 -0.000 0.000 0.338 231 Y C -1.629 174.067 175.900 -0.340 0.000 0.965 231 Y CA -0.830 57.150 58.100 -0.201 0.000 1.108 231 Y CB 0.762 39.170 38.460 -0.086 0.000 1.180 231 Y HN 0.464 nan 8.280 nan 0.000 0.458 232 Y N 6.740 126.612 120.300 -0.712 0.000 2.323 232 Y HA 0.468 5.018 4.550 -0.000 0.000 0.331 232 Y C -0.441 175.031 175.900 -0.714 0.000 1.092 232 Y CA -0.685 57.092 58.100 -0.538 0.000 1.150 232 Y CB 1.237 39.505 38.460 -0.319 0.000 1.200 232 Y HN 0.566 nan 8.280 nan 0.000 0.472 233 I N 4.674 125.097 120.570 -0.245 0.000 2.382 233 I HA 0.452 4.622 4.170 -0.000 0.000 0.286 233 I C -0.410 175.697 176.117 -0.018 0.000 1.002 233 I CA -0.733 60.489 61.300 -0.131 0.000 1.135 233 I CB 0.481 38.445 38.000 -0.061 0.000 1.288 233 I HN 0.595 nan 8.210 nan 0.000 0.448 234 R N 5.056 125.562 120.500 0.011 0.000 3.641 234 R HA -0.232 4.108 4.340 -0.000 0.000 0.286 234 R C 0.545 176.840 176.300 -0.008 0.000 1.153 234 R CA 1.067 57.178 56.100 0.019 0.000 0.775 234 R CB -2.257 28.079 30.300 0.060 0.000 1.215 234 R HN 0.981 nan 8.270 nan 0.000 0.474 235 D N -2.051 118.338 120.400 -0.017 0.000 2.304 235 D HA -0.240 4.400 4.640 -0.000 0.000 0.162 235 D C 0.876 177.180 176.300 0.007 0.000 1.458 235 D CA 2.261 56.242 54.000 -0.031 0.000 1.334 235 D CB -0.376 40.392 40.800 -0.054 0.000 1.250 235 D HN 0.435 nan 8.370 nan 0.000 0.458 236 E N -0.038 120.174 120.200 0.021 0.000 2.421 236 E HA 0.276 4.626 4.350 -0.000 0.000 0.209 236 E C 0.834 177.462 176.600 0.047 0.000 0.871 236 E CA 0.828 57.250 56.400 0.036 0.000 1.064 236 E CB 0.413 30.116 29.700 0.005 0.000 1.075 236 E HN 0.293 nan 8.360 nan 0.000 0.513 237 G N 0.992 109.801 108.800 0.016 0.000 2.441 237 G HA2 0.294 4.254 3.960 -0.000 0.000 0.243 237 G HA3 0.294 4.254 3.960 -0.000 0.000 0.243 237 G C -0.268 174.597 174.900 -0.058 0.000 1.281 237 G CA -0.187 44.901 45.100 -0.020 0.000 0.854 237 G HN -0.043 nan 8.290 nan 0.000 0.560 238 R N 1.988 122.418 120.500 -0.118 0.000 2.564 238 R HA 0.372 4.712 4.340 -0.000 0.000 0.284 238 R C -1.966 174.180 176.300 -0.255 0.000 1.031 238 R CA -0.887 55.055 56.100 -0.264 0.000 0.904 238 R CB 1.838 31.964 30.300 -0.290 0.000 1.199 238 R HN 0.437 nan 8.270 nan 0.000 0.443 239 L N 3.353 124.398 121.223 -0.296 0.000 2.280 239 L HA 0.522 4.862 4.340 -0.000 0.000 0.287 239 L C -1.206 175.435 176.870 -0.381 0.000 1.023 239 L CA 0.230 54.888 54.840 -0.302 0.000 0.819 239 L CB 1.899 43.839 42.059 -0.199 0.000 1.212 239 L HN 0.590 nan 8.230 nan 0.000 0.420 240 T N 5.455 119.757 114.554 -0.420 0.000 2.841 240 T HA 0.591 4.941 4.350 -0.000 0.000 0.283 240 T C -0.878 173.568 174.700 -0.423 0.000 1.000 240 T CA -0.032 61.867 62.100 -0.335 0.000 0.977 240 T CB 0.793 69.546 68.868 -0.191 0.000 0.979 240 T HN 0.300 nan 8.240 nan 0.000 0.446 241 F N 2.190 122.101 119.950 -0.065 0.000 2.493 241 F HA 0.607 5.134 4.527 -0.000 0.000 0.329 241 F C -0.480 175.288 175.800 -0.052 0.000 1.126 241 F CA -1.094 56.873 58.000 -0.056 0.000 0.937 241 F CB 1.593 40.556 39.000 -0.061 0.000 1.146 241 F HN 0.233 nan 8.300 nan 0.000 0.442 242 L N 5.208 126.528 121.223 0.162 0.000 2.298 242 L HA 0.578 4.918 4.340 -0.000 0.000 0.284 242 L C -1.424 175.481 176.870 0.059 0.000 1.013 242 L CA -0.715 54.186 54.840 0.102 0.000 0.824 242 L CB 1.260 43.376 42.059 0.094 0.000 1.221 242 L HN 0.544 nan 8.230 nan 0.000 0.418 243 L N 5.466 126.696 121.223 0.013 0.000 2.298 243 L HA 0.783 5.123 4.340 -0.000 0.000 0.284 243 L C 0.125 177.008 176.870 0.022 0.000 1.013 243 L CA -0.231 54.577 54.840 -0.053 0.000 0.824 243 L CB 1.252 43.219 42.059 -0.154 0.000 1.221 243 L HN 0.748 nan 8.230 nan 0.000 0.418 244 A N 7.789 130.585 122.820 -0.039 0.000 2.540 244 A HA 0.456 4.776 4.320 -0.000 0.000 0.239 244 A C -2.270 175.342 177.584 0.046 0.000 1.061 244 A CA -0.548 51.484 52.037 -0.008 0.000 0.758 244 A CB -0.820 18.124 19.000 -0.093 0.000 0.991 244 A HN 0.651 nan 8.150 nan 0.000 0.502 245 P HA 0.315 nan 4.420 nan 0.000 0.279 245 P C -0.856 176.339 177.300 -0.175 0.000 1.276 245 P CA -0.528 62.476 63.100 -0.160 0.000 0.801 245 P CB 0.815 32.379 31.700 -0.228 0.000 1.127 246 R N 0.115 120.450 120.500 -0.274 0.000 2.246 246 R HA 0.471 4.811 4.340 -0.000 0.000 0.332 246 R C -0.472 175.730 176.300 -0.164 0.000 0.974 246 R CA -0.853 55.151 56.100 -0.159 0.000 0.837 246 R CB 1.394 31.615 30.300 -0.131 0.000 1.145 246 R HN 0.274 nan 8.270 nan 0.000 0.467 247 V N 3.869 123.721 119.914 -0.103 0.000 2.617 247 V HA 0.226 4.346 4.120 -0.000 0.000 0.298 247 V C 0.139 176.199 176.094 -0.056 0.000 1.048 247 V CA -0.324 61.928 62.300 -0.080 0.000 0.964 247 V CB 1.507 33.298 31.823 -0.054 0.000 1.004 247 V HN 0.839 nan 8.190 nan 0.000 0.466 248 E N 0.000 120.172 120.200 -0.046 0.000 2.725 248 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 248 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 248 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 248 E HN 0.000 nan 8.360 nan 0.000 0.440