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 2b5l_1_D DATA FIRST_RESID 15 DATA SEQUENCE KLIETGLNTV EYFTSQQVTG TSSLGKNTIP PGVTGLLTNA XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXRPKIA IVPADDKTVP GKPIPNPLLG LDSTPSTQTV DATA SEQUENCE LDLSGKTLPS GSYKGVKLAK FGKENLMTRF IEEPREXXXX XXXXIDFKRG DATA SEQUENCE RDTGGFHRRE YSIGWVGDEV KVTEWCNPSC SPITAAARRF ECTCHQCPVT DATA SEQUENCE CSECERDT 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.623 176.600 0.038 0.000 0.988 15 K CA 0.000 56.298 56.287 0.018 0.000 0.838 15 K CB 0.000 32.509 32.500 0.016 0.000 1.064 16 L N 1.779 123.027 121.223 0.041 0.000 2.467 16 L HA 0.266 4.606 4.340 0.000 0.000 0.270 16 L C -0.268 176.652 176.870 0.083 0.000 1.205 16 L CA 0.156 55.025 54.840 0.048 0.000 0.828 16 L CB 0.193 42.275 42.059 0.039 0.000 1.101 16 L HN 0.380 nan 8.230 nan 0.000 0.479 17 I N 2.943 123.574 120.570 0.100 0.000 2.420 17 I HA 0.238 4.408 4.170 0.000 0.000 0.282 17 I C -0.482 175.671 176.117 0.059 0.000 1.019 17 I CA -0.437 60.961 61.300 0.163 0.000 1.130 17 I CB 1.445 39.580 38.000 0.225 0.000 1.262 17 I HN 0.526 nan 8.210 nan 0.000 0.454 18 E N 4.249 124.450 120.200 0.001 0.000 2.212 18 E HA 0.453 4.803 4.350 0.000 0.000 0.268 18 E C -0.086 176.457 176.600 -0.094 0.000 0.902 18 E CA -0.330 56.051 56.400 -0.032 0.000 0.779 18 E CB 2.309 32.000 29.700 -0.015 0.000 1.172 18 E HN 0.456 nan 8.360 nan 0.000 0.409 19 T N 0.174 114.682 114.554 -0.077 0.000 3.449 19 T HA 0.512 4.863 4.350 0.000 0.000 0.387 19 T C 0.789 175.437 174.700 -0.087 0.000 1.222 19 T CA 0.313 62.353 62.100 -0.100 0.000 1.008 19 T CB 0.270 69.103 68.868 -0.057 0.000 1.688 19 T HN 0.658 nan 8.240 nan 0.000 0.542 20 G N -0.790 107.971 108.800 -0.065 0.000 3.141 20 G HA2 0.378 4.339 3.960 0.000 0.000 0.140 20 G HA3 0.378 4.339 3.960 0.000 0.000 0.140 20 G C -1.338 173.554 174.900 -0.012 0.000 1.162 20 G CA -0.699 44.373 45.100 -0.046 0.000 1.485 20 G HN 0.557 nan 8.290 nan 0.000 0.713 21 L N 0.966 122.180 121.223 -0.016 0.000 2.334 21 L HA 0.586 4.926 4.340 0.000 0.000 0.270 21 L C -0.110 176.783 176.870 0.038 0.000 1.018 21 L CA -0.676 54.180 54.840 0.027 0.000 0.811 21 L CB 2.053 44.109 42.059 -0.004 0.000 1.271 21 L HN 0.540 nan 8.230 nan 0.000 0.443 22 N N -0.104 118.637 118.700 0.069 0.000 2.762 22 N HA 0.092 4.832 4.740 0.000 0.000 0.252 22 N C 0.719 176.266 175.510 0.062 0.000 1.269 22 N CA 0.465 53.548 53.050 0.055 0.000 0.799 22 N CB 0.548 39.059 38.487 0.040 0.000 1.173 22 N HN 0.901 nan 8.380 nan 0.000 0.516 23 T N -1.385 113.191 114.554 0.038 0.000 3.284 23 T HA -0.410 3.940 4.350 0.000 0.000 0.166 23 T C 1.630 176.403 174.700 0.123 0.000 1.697 23 T CA 2.282 64.384 62.100 0.004 0.000 0.993 23 T CB -1.379 67.344 68.868 -0.241 0.000 0.975 23 T HN 0.141 nan 8.240 nan 0.000 0.495 24 V N 2.471 122.409 119.914 0.041 0.000 2.250 24 V HA -0.267 3.853 4.120 0.000 0.000 0.253 24 V C 2.814 179.017 176.094 0.182 0.000 1.065 24 V CA 2.920 65.276 62.300 0.094 0.000 1.039 24 V CB -1.214 30.626 31.823 0.028 0.000 0.647 24 V HN 0.693 nan 8.190 nan 0.000 0.446 25 E N -0.739 119.541 120.200 0.132 0.000 2.021 25 E HA -0.295 4.055 4.350 0.000 0.000 0.200 25 E C 2.112 178.808 176.600 0.161 0.000 1.015 25 E CA 2.210 58.683 56.400 0.122 0.000 0.824 25 E CB -0.487 29.276 29.700 0.105 0.000 0.762 25 E HN 0.650 nan 8.360 nan 0.000 0.454 26 Y N 0.008 120.349 120.300 0.068 0.000 2.081 26 Y HA -0.307 4.243 4.550 0.000 0.000 0.280 26 Y C 1.989 177.945 175.900 0.093 0.000 1.163 26 Y CA 2.072 60.212 58.100 0.067 0.000 1.135 26 Y CB -0.854 37.648 38.460 0.071 0.000 0.970 26 Y HN 0.236 nan 8.280 nan 0.000 0.498 27 F N 1.094 121.058 119.950 0.024 0.000 2.041 27 F HA -0.418 4.109 4.527 0.000 0.000 0.296 27 F C 2.810 178.537 175.800 -0.121 0.000 1.147 27 F CA 3.398 61.361 58.000 -0.063 0.000 1.214 27 F CB -1.315 37.677 39.000 -0.014 0.000 0.947 27 F HN 0.240 nan 8.300 nan 0.000 0.511 28 T N -2.339 112.152 114.554 -0.106 0.000 2.759 28 T HA -0.248 4.102 4.350 0.000 0.000 0.269 28 T C 2.271 176.837 174.700 -0.224 0.000 1.042 28 T CA 1.737 63.698 62.100 -0.232 0.000 1.140 28 T CB -1.241 67.610 68.868 -0.029 0.000 0.864 28 T HN 0.428 nan 8.240 nan 0.000 0.455 29 S N 1.222 116.822 115.700 -0.166 0.000 2.359 29 S HA -0.266 4.204 4.470 0.000 0.000 0.224 29 S C 2.345 176.803 174.600 -0.237 0.000 1.035 29 S CA 1.780 59.882 58.200 -0.164 0.000 1.018 29 S CB -0.732 62.399 63.200 -0.115 0.000 0.876 29 S HN 0.707 nan 8.310 nan 0.000 0.448 30 Q N -0.066 119.509 119.800 -0.376 0.000 2.291 30 Q HA -0.133 4.208 4.340 0.000 0.000 0.206 30 Q C 2.095 177.929 176.000 -0.276 0.000 0.976 30 Q CA 1.338 56.920 55.803 -0.370 0.000 0.875 30 Q CB -0.144 28.277 28.738 -0.528 0.000 0.927 30 Q HN 0.726 nan 8.270 nan 0.000 0.450 31 Q N -0.967 118.647 119.800 -0.310 0.000 2.369 31 Q HA -0.058 4.282 4.340 0.000 0.000 0.206 31 Q C 1.780 177.674 176.000 -0.177 0.000 0.963 31 Q CA 0.944 56.589 55.803 -0.264 0.000 0.894 31 Q CB 0.519 29.055 28.738 -0.337 0.000 0.965 31 Q HN 0.263 nan 8.270 nan 0.000 0.475 32 V N -0.702 119.117 119.914 -0.158 0.000 2.672 32 V HA -0.076 4.044 4.120 0.000 0.000 0.242 32 V C 1.914 177.953 176.094 -0.092 0.000 1.059 32 V CA 1.466 63.701 62.300 -0.108 0.000 1.081 32 V CB 0.078 31.847 31.823 -0.091 0.000 0.752 32 V HN 0.237 nan 8.190 nan 0.000 0.472 33 T N -0.246 114.247 114.554 -0.102 0.000 2.894 33 T HA 0.168 4.518 4.350 0.000 0.000 0.258 33 T C 1.586 176.240 174.700 -0.077 0.000 1.043 33 T CA 1.475 63.527 62.100 -0.079 0.000 1.141 33 T CB -0.093 68.730 68.868 -0.076 0.000 0.873 33 T HN 0.768 nan 8.240 nan 0.000 0.449 34 G N 1.325 110.064 108.800 -0.102 0.000 2.176 34 G HA2 -0.232 3.728 3.960 0.000 0.000 0.253 34 G HA3 -0.232 3.728 3.960 0.000 0.000 0.253 34 G C 0.284 175.144 174.900 -0.067 0.000 0.979 34 G CA 0.410 45.459 45.100 -0.085 0.000 0.641 34 G HN 0.570 nan 8.290 nan 0.000 0.530 35 T N 0.960 115.473 114.554 -0.070 0.000 2.855 35 T HA 0.619 4.969 4.350 0.000 0.000 0.281 35 T C 0.270 174.952 174.700 -0.029 0.000 1.007 35 T CA 0.296 62.376 62.100 -0.034 0.000 1.009 35 T CB 1.732 70.591 68.868 -0.015 0.000 0.983 35 T HN 0.985 nan 8.240 nan 0.000 0.455 36 S N 1.566 117.287 115.700 0.036 0.000 2.410 36 S HA 0.277 4.748 4.470 0.000 0.000 0.304 36 S C 1.045 175.755 174.600 0.184 0.000 1.095 36 S CA -0.776 57.512 58.200 0.147 0.000 1.089 36 S CB 1.132 64.433 63.200 0.168 0.000 0.968 36 S HN 0.502 nan 8.310 nan 0.000 0.480 37 S N 2.794 118.667 115.700 0.289 0.000 2.447 37 S HA 0.067 4.537 4.470 0.000 0.000 0.233 37 S C 0.877 175.547 174.600 0.116 0.000 1.006 37 S CA 0.243 58.558 58.200 0.191 0.000 0.957 37 S CB -0.460 62.873 63.200 0.222 0.000 0.773 37 S HN 0.740 nan 8.310 nan 0.000 0.507 38 L N 2.120 123.410 121.223 0.112 0.000 2.742 38 L HA 0.138 4.478 4.340 0.000 0.000 0.275 38 L C 1.260 178.151 176.870 0.034 0.000 1.141 38 L CA 0.151 54.999 54.840 0.013 0.000 0.987 38 L CB -0.289 41.758 42.059 -0.020 0.000 1.319 38 L HN 0.381 nan 8.230 nan 0.000 0.478 39 G N 2.860 111.673 108.800 0.022 0.000 4.469 39 G HA2 -0.001 3.959 3.960 0.000 0.000 0.183 39 G HA3 -0.001 3.959 3.960 0.000 0.000 0.183 39 G C 0.342 175.255 174.900 0.022 0.000 0.797 39 G CA -0.491 44.623 45.100 0.024 0.000 0.770 39 G HN 0.431 nan 8.290 nan 0.000 0.484 40 K N 0.265 120.677 120.400 0.020 0.000 2.399 40 K HA 0.395 4.716 4.320 0.000 0.000 0.247 40 K C -0.567 176.059 176.600 0.045 0.000 1.036 40 K CA -0.841 55.461 56.287 0.025 0.000 0.977 40 K CB 0.578 33.088 32.500 0.017 0.000 1.272 40 K HN -0.044 nan 8.250 nan 0.000 0.501 41 N N 1.560 120.302 118.700 0.070 0.000 2.949 41 N HA 0.134 4.874 4.740 0.000 0.000 0.243 41 N C -1.400 174.178 175.510 0.113 0.000 1.113 41 N CA 0.087 53.236 53.050 0.166 0.000 0.980 41 N CB 0.409 39.002 38.487 0.177 0.000 1.256 41 N HN 0.407 nan 8.380 nan 0.000 0.508 42 T N 1.813 116.345 114.554 -0.037 0.000 2.925 42 T HA 0.497 4.847 4.350 0.000 0.000 0.285 42 T C 0.206 174.441 174.700 -0.775 0.000 1.021 42 T CA -0.540 61.395 62.100 -0.274 0.000 1.042 42 T CB 2.063 70.812 68.868 -0.198 0.000 1.037 42 T HN 0.289 nan 8.240 nan 0.000 0.481 43 I N 2.620 122.745 120.570 -0.742 0.000 2.436 43 I HA 0.441 4.612 4.170 0.000 0.000 0.289 43 I C -2.715 173.129 176.117 -0.455 0.000 1.010 43 I CA -3.017 57.748 61.300 -0.891 0.000 1.098 43 I CB 2.327 39.882 38.000 -0.742 0.000 1.266 43 I HN 0.368 nan 8.210 nan 0.000 0.434 44 P HA 0.152 nan 4.420 nan 0.000 0.267 44 P C -2.567 174.634 177.300 -0.164 0.000 1.201 44 P CA -0.515 62.435 63.100 -0.250 0.000 0.775 44 P CB -0.125 31.411 31.700 -0.273 0.000 0.854 45 P HA 0.146 nan 4.420 nan 0.000 0.274 45 P C 0.865 178.150 177.300 -0.026 0.000 1.231 45 P CA 0.655 63.727 63.100 -0.047 0.000 0.790 45 P CB 0.349 32.036 31.700 -0.021 0.000 0.951 46 G N -0.019 108.779 108.800 -0.003 0.000 2.205 46 G HA2 -0.218 3.742 3.960 0.000 0.000 0.261 46 G HA3 -0.218 3.742 3.960 0.000 0.000 0.261 46 G C 0.218 175.139 174.900 0.036 0.000 0.980 46 G CA 0.217 45.329 45.100 0.019 0.000 0.632 46 G HN 0.502 nan 8.290 nan 0.000 0.533 47 V N 0.126 120.049 119.914 0.015 0.000 3.234 47 V HA 0.863 4.983 4.120 0.000 0.000 0.317 47 V C 0.549 176.708 176.094 0.108 0.000 1.081 47 V CA 0.319 62.648 62.300 0.047 0.000 1.037 47 V CB 1.864 33.648 31.823 -0.065 0.000 1.148 47 V HN 0.379 nan 8.190 nan 0.000 0.453 48 T N 0.794 115.472 114.554 0.206 0.000 3.395 48 T HA 0.445 4.796 4.350 0.000 0.000 0.330 48 T C -0.025 174.856 174.700 0.301 0.000 1.076 48 T CA -0.297 61.933 62.100 0.217 0.000 1.070 48 T CB 1.289 70.259 68.868 0.170 0.000 1.119 48 T HN 1.086 nan 8.240 nan 0.000 0.462 49 G N 1.601 110.583 108.800 0.303 0.000 2.544 49 G HA2 0.543 4.503 3.960 0.000 0.000 0.242 49 G HA3 0.543 4.503 3.960 0.000 0.000 0.242 49 G C 0.255 175.100 174.900 -0.092 0.000 1.247 49 G CA -0.247 44.895 45.100 0.070 0.000 0.840 49 G HN 0.678 nan 8.290 nan 0.000 0.578 50 L N 0.949 122.019 121.223 -0.255 0.000 3.534 50 L HA 0.368 4.708 4.340 0.000 0.000 0.174 50 L C 1.284 178.070 176.870 -0.139 0.000 1.215 50 L CA -0.600 54.153 54.840 -0.146 0.000 0.857 50 L CB -0.648 41.352 42.059 -0.100 0.000 1.502 50 L HN 0.402 nan 8.230 nan 0.000 0.614 51 L N 3.359 124.488 121.223 -0.157 0.000 4.421 51 L HA -0.189 4.151 4.340 0.000 0.000 0.463 51 L C -0.686 176.145 176.870 -0.064 0.000 1.120 51 L CA 0.294 55.074 54.840 -0.100 0.000 0.782 51 L CB -1.014 40.976 42.059 -0.115 0.000 1.179 51 L HN 0.612 nan 8.230 nan 0.000 0.674 52 T N -0.088 114.440 114.554 -0.043 0.000 2.909 52 T HA 0.560 4.910 4.350 0.000 0.000 0.299 52 T C -0.183 174.506 174.700 -0.017 0.000 1.073 52 T CA -0.991 61.090 62.100 -0.031 0.000 0.999 52 T CB 2.004 70.849 68.868 -0.038 0.000 1.098 52 T HN 0.380 nan 8.240 nan 0.000 0.477 53 N N 0.536 119.228 118.700 -0.013 0.000 2.639 53 N HA 0.450 5.190 4.740 0.000 0.000 0.265 53 N C -0.601 174.906 175.510 -0.006 0.000 1.689 53 N CA -0.390 52.656 53.050 -0.006 0.000 0.813 53 N CB 1.420 39.905 38.487 -0.002 0.000 1.353 53 N HN 0.923 nan 8.380 nan 0.000 0.510 81 P HA 0.190 nan 4.420 nan 0.000 0.281 81 P C -1.086 176.224 177.300 0.016 0.000 1.252 81 P CA 0.025 63.134 63.100 0.016 0.000 0.778 81 P CB 0.694 32.410 31.700 0.027 0.000 0.895 82 K N 3.789 124.206 120.400 0.028 0.000 2.473 82 K HA 0.427 4.748 4.320 0.000 0.000 0.246 82 K C -1.004 175.619 176.600 0.039 0.000 1.011 82 K CA -0.507 55.791 56.287 0.019 0.000 0.984 82 K CB 0.669 33.201 32.500 0.052 0.000 1.250 82 K HN 0.336 nan 8.250 nan 0.000 0.454 83 I N 2.085 122.650 120.570 -0.009 0.000 2.497 83 I HA 0.275 4.446 4.170 0.000 0.000 0.284 83 I C -0.293 175.764 176.117 -0.100 0.000 1.060 83 I CA -0.551 60.748 61.300 -0.003 0.000 1.071 83 I CB 1.882 39.906 38.000 0.040 0.000 1.216 83 I HN 0.428 nan 8.210 nan 0.000 0.442 84 A N 6.604 129.343 122.820 -0.135 0.000 2.301 84 A HA 0.781 5.101 4.320 0.000 0.000 0.312 84 A C -0.264 177.250 177.584 -0.117 0.000 1.182 84 A CA -0.450 51.465 52.037 -0.203 0.000 0.826 84 A CB 0.197 19.026 19.000 -0.286 0.000 1.134 84 A HN 0.534 nan 8.150 nan 0.000 0.501 85 I N 2.145 122.650 120.570 -0.109 0.000 2.556 85 I HA 0.301 4.472 4.170 0.000 0.000 0.284 85 I C 0.120 176.211 176.117 -0.044 0.000 1.114 85 I CA 0.958 62.220 61.300 -0.064 0.000 1.418 85 I CB 0.910 38.878 38.000 -0.052 0.000 1.394 85 I HN 0.305 nan 8.210 nan 0.000 0.552 86 V N 7.546 127.444 119.914 -0.026 0.000 3.087 86 V HA 0.503 4.624 4.120 0.000 0.000 0.306 86 V C -2.264 173.832 176.094 0.003 0.000 1.187 86 V CA -1.325 60.971 62.300 -0.007 0.000 0.999 86 V CB 2.725 34.546 31.823 -0.002 0.000 1.049 86 V HN 0.624 nan 8.190 nan 0.000 0.431 87 P HA 0.412 nan 4.420 nan 0.000 0.274 87 P C -0.500 176.820 177.300 0.033 0.000 1.237 87 P CA -0.059 63.054 63.100 0.021 0.000 0.793 87 P CB 1.323 33.038 31.700 0.025 0.000 0.977 88 A N 0.947 123.788 122.820 0.035 0.000 2.336 88 A HA 0.197 4.517 4.320 0.000 0.000 0.278 88 A C 0.440 178.067 177.584 0.073 0.000 1.371 88 A CA -0.256 51.808 52.037 0.047 0.000 0.842 88 A CB -0.739 18.279 19.000 0.031 0.000 1.363 88 A HN 0.625 nan 8.150 nan 0.000 0.517 89 D N -0.100 120.346 120.400 0.076 0.000 2.886 89 D HA -0.103 4.537 4.640 0.000 0.000 0.164 89 D C 0.426 176.798 176.300 0.121 0.000 1.042 89 D CA 2.048 56.104 54.000 0.093 0.000 0.674 89 D CB -0.176 40.650 40.800 0.043 0.000 1.075 89 D HN 0.703 nan 8.370 nan 0.000 0.472 90 D N 1.156 121.662 120.400 0.177 0.000 7.519 90 D HA -0.253 4.387 4.640 0.000 0.000 0.308 90 D C -0.292 176.123 176.300 0.192 0.000 2.550 90 D CA 1.514 55.646 54.000 0.219 0.000 1.610 90 D CB 0.206 41.067 40.800 0.101 0.000 1.103 90 D HN 0.533 nan 8.370 nan 0.000 1.127 91 K N -0.171 120.343 120.400 0.190 0.000 3.506 91 K HA 0.167 4.487 4.320 0.000 0.000 0.154 91 K C -0.656 176.007 176.600 0.104 0.000 0.966 91 K CA 0.398 56.753 56.287 0.112 0.000 0.896 91 K CB 0.027 32.570 32.500 0.072 0.000 0.679 91 K HN 0.537 nan 8.250 nan 0.000 0.422 92 T N -0.797 113.820 114.554 0.105 0.000 4.385 92 T HA -0.118 4.232 4.350 0.000 0.000 0.330 92 T C -0.441 174.323 174.700 0.107 0.000 0.771 92 T CA 0.830 62.980 62.100 0.082 0.000 1.973 92 T CB -1.312 67.590 68.868 0.056 0.000 1.908 92 T HN 0.113 nan 8.240 nan 0.000 0.933 93 V N 0.427 120.445 119.914 0.173 0.000 2.577 93 V HA 0.491 4.612 4.120 0.000 0.000 0.303 93 V C -2.068 174.124 176.094 0.163 0.000 1.042 93 V CA -2.116 60.317 62.300 0.221 0.000 0.872 93 V CB 2.092 34.144 31.823 0.382 0.000 0.998 93 V HN 0.014 nan 8.190 nan 0.000 0.423 94 P HA 0.440 nan 4.420 nan 0.000 0.272 94 P C 0.116 177.338 177.300 -0.131 0.000 1.248 94 P CA 0.357 63.445 63.100 -0.020 0.000 0.799 94 P CB 0.448 32.149 31.700 0.002 0.000 0.997 95 G N -0.628 108.049 108.800 -0.204 0.000 2.163 95 G HA2 0.057 4.017 3.960 0.000 0.000 0.191 95 G HA3 0.057 4.017 3.960 0.000 0.000 0.191 95 G C -1.141 173.575 174.900 -0.308 0.000 1.517 95 G CA -0.885 44.017 45.100 -0.330 0.000 1.024 95 G HN 0.539 nan 8.290 nan 0.000 0.664 96 K N 4.227 124.500 120.400 -0.211 0.000 2.436 96 K HA 0.300 4.620 4.320 0.000 0.000 0.282 96 K C -1.538 174.920 176.600 -0.236 0.000 1.044 96 K CA -1.096 55.078 56.287 -0.189 0.000 1.028 96 K CB 0.655 33.066 32.500 -0.149 0.000 0.919 96 K HN 0.303 nan 8.250 nan 0.000 0.474 97 P HA -0.036 nan 4.420 nan 0.000 0.268 97 P C -0.440 176.718 177.300 -0.237 0.000 1.205 97 P CA -0.143 62.829 63.100 -0.213 0.000 0.771 97 P CB 0.546 32.153 31.700 -0.154 0.000 0.858 98 I N 5.732 126.128 120.570 -0.289 0.000 2.496 98 I HA 0.154 4.324 4.170 0.000 0.000 0.285 98 I C -1.483 174.495 176.117 -0.232 0.000 1.080 98 I CA -1.746 59.328 61.300 -0.378 0.000 1.404 98 I CB -0.515 37.122 38.000 -0.606 0.000 1.403 98 I HN 0.342 nan 8.210 nan 0.000 0.539 99 P HA 0.004 nan 4.420 nan 0.000 0.281 99 P C -0.790 176.441 177.300 -0.114 0.000 1.274 99 P CA -0.295 62.724 63.100 -0.134 0.000 0.794 99 P CB 0.334 31.963 31.700 -0.119 0.000 1.201 100 N N -0.529 118.119 118.700 -0.088 0.000 2.479 100 N HA 0.191 4.931 4.740 0.000 0.000 0.285 100 N C -1.872 173.596 175.510 -0.070 0.000 1.075 100 N CA -1.876 51.126 53.050 -0.080 0.000 0.967 100 N CB 0.271 38.713 38.487 -0.075 0.000 1.137 100 N HN 0.067 nan 8.380 nan 0.000 0.472 101 P HA -0.165 nan 4.420 nan 0.000 0.211 101 P C 1.533 178.813 177.300 -0.033 0.000 1.179 101 P CA 1.068 64.144 63.100 -0.040 0.000 0.910 101 P CB 0.007 31.690 31.700 -0.028 0.000 0.785 102 L N -1.444 119.754 121.223 -0.041 0.000 2.456 102 L HA -0.109 4.231 4.340 0.000 0.000 0.225 102 L C 0.384 177.240 176.870 -0.024 0.000 1.142 102 L CA 0.940 55.763 54.840 -0.028 0.000 0.796 102 L CB -0.503 41.530 42.059 -0.044 0.000 0.920 102 L HN -0.076 nan 8.230 nan 0.000 0.446 103 L N 1.152 122.355 121.223 -0.033 0.000 2.259 103 L HA 0.272 4.613 4.340 0.000 0.000 0.288 103 L C 0.939 177.792 176.870 -0.028 0.000 1.051 103 L CA -0.470 54.352 54.840 -0.031 0.000 0.824 103 L CB 0.876 42.912 42.059 -0.039 0.000 1.206 103 L HN 0.084 nan 8.230 nan 0.000 0.429 104 G N 6.587 115.375 108.800 -0.020 0.000 2.424 104 G HA2 0.206 4.166 3.960 0.000 0.000 0.291 104 G HA3 0.206 4.166 3.960 0.000 0.000 0.291 104 G C -0.149 174.737 174.900 -0.023 0.000 0.712 104 G CA 0.371 45.461 45.100 -0.017 0.000 1.874 104 G HN 0.676 nan 8.290 nan 0.000 0.434 105 L N -1.078 120.127 121.223 -0.030 0.000 3.345 105 L HA 0.556 4.897 4.340 0.000 0.000 0.222 105 L C -1.308 175.531 176.870 -0.051 0.000 1.005 105 L CA -1.206 53.611 54.840 -0.038 0.000 1.059 105 L CB 0.972 43.007 42.059 -0.041 0.000 1.481 105 L HN 0.455 nan 8.230 nan 0.000 0.413 106 D N 0.376 120.741 120.400 -0.059 0.000 3.182 106 D HA 0.478 5.118 4.640 0.000 0.000 0.352 106 D C -0.780 175.464 176.300 -0.093 0.000 1.421 106 D CA 0.229 54.179 54.000 -0.083 0.000 0.912 106 D CB 1.139 41.897 40.800 -0.070 0.000 1.461 106 D HN 0.886 nan 8.370 nan 0.000 0.548 107 S N -1.321 114.307 115.700 -0.119 0.000 2.667 107 S HA 0.653 5.123 4.470 0.000 0.000 0.292 107 S C 0.439 174.992 174.600 -0.078 0.000 1.108 107 S CA 0.128 58.256 58.200 -0.120 0.000 0.992 107 S CB 1.436 64.521 63.200 -0.191 0.000 1.269 107 S HN 0.574 nan 8.310 nan 0.000 0.528 108 T N 1.508 116.024 114.554 -0.063 0.000 3.507 108 T HA 0.375 4.725 4.350 0.000 0.000 0.197 108 T C -2.310 172.388 174.700 -0.003 0.000 0.847 108 T CA -0.131 61.953 62.100 -0.026 0.000 1.531 108 T CB -1.391 67.468 68.868 -0.015 0.000 1.834 108 T HN 0.452 nan 8.240 nan 0.000 0.433 109 P HA -0.033 nan 4.420 nan 0.000 0.088 109 P C -0.555 176.809 177.300 0.107 0.000 0.712 109 P CA 0.703 63.842 63.100 0.065 0.000 1.102 109 P CB -0.633 31.116 31.700 0.082 0.000 1.624 110 S N -0.239 115.512 115.700 0.085 0.000 2.757 110 S HA 0.843 5.314 4.470 0.000 0.000 0.285 110 S C -0.958 173.693 174.600 0.084 0.000 1.196 110 S CA -0.589 57.678 58.200 0.113 0.000 0.856 110 S CB 1.843 65.083 63.200 0.068 0.000 1.212 110 S HN 0.088 nan 8.310 nan 0.000 0.516 111 T N 0.236 114.845 114.554 0.091 0.000 3.047 111 T HA 0.644 4.994 4.350 0.000 0.000 0.340 111 T C -1.930 172.827 174.700 0.095 0.000 1.421 111 T CA -0.955 61.193 62.100 0.080 0.000 1.090 111 T CB 1.647 70.566 68.868 0.085 0.000 1.292 111 T HN 0.643 nan 8.240 nan 0.000 0.480 112 Q N 1.013 120.861 119.800 0.080 0.000 2.351 112 Q HA 0.812 5.152 4.340 0.000 0.000 0.273 112 Q C -0.584 175.470 176.000 0.090 0.000 1.077 112 Q CA -0.813 55.043 55.803 0.088 0.000 0.843 112 Q CB 1.940 30.714 28.738 0.060 0.000 1.367 112 Q HN 0.796 nan 8.270 nan 0.000 0.449 113 T N -0.116 114.498 114.554 0.101 0.000 2.930 113 T HA 0.810 5.160 4.350 0.000 0.000 0.290 113 T C -0.702 174.044 174.700 0.076 0.000 1.052 113 T CA -0.575 61.580 62.100 0.091 0.000 1.017 113 T CB 1.588 70.520 68.868 0.106 0.000 1.137 113 T HN 0.331 nan 8.240 nan 0.000 0.511 114 V N 1.804 121.758 119.914 0.066 0.000 2.924 114 V HA 0.574 4.694 4.120 0.000 0.000 0.300 114 V C -1.012 175.116 176.094 0.056 0.000 1.227 114 V CA -0.768 61.569 62.300 0.061 0.000 0.954 114 V CB 2.077 33.932 31.823 0.052 0.000 1.055 114 V HN 0.743 nan 8.190 nan 0.000 0.429 115 L N 2.210 123.469 121.223 0.060 0.000 2.322 115 L HA 0.689 5.029 4.340 0.000 0.000 0.252 115 L C -0.293 176.610 176.870 0.056 0.000 1.055 115 L CA -0.410 54.463 54.840 0.054 0.000 0.849 115 L CB 2.922 45.013 42.059 0.053 0.000 1.446 115 L HN 0.924 nan 8.230 nan 0.000 0.416 116 D N 0.092 120.521 120.400 0.048 0.000 2.510 116 D HA 0.064 4.705 4.640 0.000 0.000 0.234 116 D C 1.257 177.580 176.300 0.039 0.000 1.178 116 D CA 0.034 54.062 54.000 0.046 0.000 0.816 116 D CB 0.714 41.537 40.800 0.038 0.000 1.143 116 D HN 0.526 nan 8.370 nan 0.000 0.526 117 L N 0.712 121.955 121.223 0.034 0.000 5.459 117 L HA -0.371 3.969 4.340 0.000 0.000 0.434 117 L C 1.919 178.800 176.870 0.018 0.000 0.928 117 L CA 1.729 56.582 54.840 0.023 0.000 1.385 117 L CB -1.914 40.155 42.059 0.017 0.000 1.435 117 L HN 0.266 nan 8.230 nan 0.000 0.641 118 S N -0.396 115.316 115.700 0.020 0.000 2.522 118 S HA 0.243 4.713 4.470 0.000 0.000 0.227 118 S C 1.626 176.237 174.600 0.018 0.000 0.986 118 S CA 1.075 59.285 58.200 0.017 0.000 0.929 118 S CB 0.610 63.821 63.200 0.018 0.000 0.769 118 S HN 1.104 nan 8.310 nan 0.000 0.529 119 G N 1.153 109.966 108.800 0.022 0.000 2.189 119 G HA2 -0.350 3.610 3.960 0.000 0.000 0.267 119 G HA3 -0.350 3.610 3.960 0.000 0.000 0.267 119 G C 0.842 175.757 174.900 0.023 0.000 0.975 119 G CA 0.730 45.845 45.100 0.024 0.000 0.644 119 G HN 0.511 nan 8.290 nan 0.000 0.537 120 K N -0.089 120.325 120.400 0.022 0.000 2.103 120 K HA 0.185 4.505 4.320 0.000 0.000 0.204 120 K C 1.389 178.003 176.600 0.023 0.000 1.052 120 K CA 1.497 57.797 56.287 0.021 0.000 0.945 120 K CB 0.008 32.520 32.500 0.020 0.000 0.722 120 K HN 0.425 nan 8.250 nan 0.000 0.443 121 T N 0.447 115.017 114.554 0.026 0.000 2.912 121 T HA 0.459 4.809 4.350 0.000 0.000 0.288 121 T C -0.926 173.793 174.700 0.030 0.000 1.030 121 T CA -0.832 61.284 62.100 0.027 0.000 1.020 121 T CB 1.257 70.141 68.868 0.027 0.000 1.056 121 T HN -0.188 nan 8.240 nan 0.000 0.480 122 L N 4.813 126.054 121.223 0.031 0.000 2.462 122 L HA 0.292 4.633 4.340 0.000 0.000 0.272 122 L C -1.453 175.439 176.870 0.037 0.000 1.166 122 L CA -1.042 53.818 54.840 0.034 0.000 0.880 122 L CB -0.831 41.247 42.059 0.033 0.000 1.142 122 L HN 0.418 nan 8.230 nan 0.000 0.473 123 P HA 0.383 nan 4.420 nan 0.000 0.275 123 P C -0.901 176.428 177.300 0.047 0.000 1.266 123 P CA -0.513 62.614 63.100 0.045 0.000 0.793 123 P CB 1.359 33.086 31.700 0.046 0.000 1.074 124 S N -2.822 112.909 115.700 0.051 0.000 2.556 124 S HA 0.665 5.135 4.470 0.000 0.000 0.280 124 S C -0.127 174.510 174.600 0.062 0.000 1.141 124 S CA 0.025 58.258 58.200 0.054 0.000 0.883 124 S CB 1.162 64.390 63.200 0.047 0.000 1.103 124 S HN 0.947 nan 8.310 nan 0.000 0.453 125 G N 1.807 110.647 108.800 0.067 0.000 1.732 125 G HA2 0.326 4.286 3.960 0.000 0.000 0.054 125 G HA3 0.326 4.286 3.960 0.000 0.000 0.054 125 G C -0.371 174.582 174.900 0.088 0.000 0.951 125 G CA 0.321 45.467 45.100 0.077 0.000 1.146 125 G HN 2.200 nan 8.290 nan 0.000 0.353 126 S N -0.599 115.163 115.700 0.104 0.000 2.548 126 S HA 0.624 5.094 4.470 0.000 0.000 0.286 126 S C 0.448 175.127 174.600 0.132 0.000 1.098 126 S CA 0.320 58.596 58.200 0.126 0.000 0.930 126 S CB 2.405 65.696 63.200 0.151 0.000 1.070 126 S HN 1.439 nan 8.310 nan 0.000 0.480 127 Y N 2.929 123.243 120.300 0.022 0.000 1.993 127 Y HA -0.201 4.349 4.550 0.000 0.000 0.267 127 Y C 2.087 177.969 175.900 -0.030 0.000 1.155 127 Y CA 2.293 60.389 58.100 -0.006 0.000 1.105 127 Y CB -0.671 37.779 38.460 -0.017 0.000 0.960 127 Y HN 0.832 nan 8.280 nan 0.000 0.486 128 K N -0.296 120.029 120.400 -0.127 0.000 2.074 128 K HA -0.204 4.116 4.320 0.000 0.000 0.209 128 K C 2.340 178.767 176.600 -0.289 0.000 1.048 128 K CA 1.303 57.405 56.287 -0.307 0.000 0.926 128 K CB -0.907 31.519 32.500 -0.124 0.000 0.713 128 K HN 0.588 nan 8.250 nan 0.000 0.444 129 G N 1.094 109.868 108.800 -0.043 0.000 2.553 129 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 129 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 129 G C 1.573 176.435 174.900 -0.064 0.000 1.195 129 G CA 1.319 46.438 45.100 0.030 0.000 0.779 129 G HN 0.149 nan 8.290 nan 0.000 0.577 130 V N 0.820 120.689 119.914 -0.075 0.000 2.358 130 V HA -0.112 4.008 4.120 0.000 0.000 0.246 130 V C 2.875 178.871 176.094 -0.163 0.000 1.047 130 V CA 1.895 64.148 62.300 -0.077 0.000 1.035 130 V CB -0.348 31.455 31.823 -0.034 0.000 0.658 130 V HN 0.194 nan 8.190 nan 0.000 0.452 131 K N 0.398 120.599 120.400 -0.331 0.000 2.001 131 K HA -0.123 4.197 4.320 0.000 0.000 0.214 131 K C 2.064 178.490 176.600 -0.290 0.000 1.050 131 K CA 1.533 57.584 56.287 -0.393 0.000 0.934 131 K CB -0.911 31.183 32.500 -0.677 0.000 0.718 131 K HN 0.376 nan 8.250 nan 0.000 0.443 132 L N 0.639 121.636 121.223 -0.376 0.000 2.353 132 L HA -0.134 4.206 4.340 0.000 0.000 0.220 132 L C 2.393 179.188 176.870 -0.125 0.000 1.133 132 L CA 0.664 55.269 54.840 -0.393 0.000 0.798 132 L CB -0.497 41.166 42.059 -0.660 0.000 0.922 132 L HN 0.138 nan 8.230 nan 0.000 0.445 133 A N 0.236 123.025 122.820 -0.051 0.000 1.872 133 A HA -0.191 4.129 4.320 0.000 0.000 0.214 133 A C 2.418 180.063 177.584 0.102 0.000 1.187 133 A CA 1.469 53.549 52.037 0.073 0.000 0.614 133 A CB -0.261 18.777 19.000 0.064 0.000 0.826 133 A HN 0.287 nan 8.150 nan 0.000 0.442 134 K N -1.367 119.058 120.400 0.043 0.000 1.985 134 K HA -0.172 4.148 4.320 0.000 0.000 0.210 134 K C 1.824 178.468 176.600 0.073 0.000 1.047 134 K CA 1.767 58.081 56.287 0.044 0.000 0.932 134 K CB -0.428 32.082 32.500 0.016 0.000 0.716 134 K HN 0.297 nan 8.250 nan 0.000 0.439 135 F N 1.555 121.454 119.950 -0.085 0.000 2.192 135 F HA -0.121 4.406 4.527 0.000 0.000 0.301 135 F C 1.823 177.659 175.800 0.059 0.000 1.079 135 F CA 1.726 59.686 58.000 -0.067 0.000 1.303 135 F CB -0.774 38.118 39.000 -0.179 0.000 1.024 135 F HN 0.193 nan 8.300 nan 0.000 0.494 136 G N -0.152 108.722 108.800 0.123 0.000 2.484 136 G HA2 -0.352 3.608 3.960 0.000 0.000 0.215 136 G HA3 -0.352 3.608 3.960 0.000 0.000 0.215 136 G C 1.650 176.640 174.900 0.150 0.000 1.219 136 G CA 1.002 46.284 45.100 0.302 0.000 0.791 136 G HN 0.326 nan 8.290 nan 0.000 0.550 137 K N 1.106 121.538 120.400 0.053 0.000 2.063 137 K HA -0.092 4.228 4.320 0.000 0.000 0.208 137 K C 2.177 178.483 176.600 -0.491 0.000 1.048 137 K CA 1.571 57.514 56.287 -0.574 0.000 0.928 137 K CB -0.335 31.901 32.500 -0.440 0.000 0.713 137 K HN 0.431 nan 8.250 nan 0.000 0.442 138 E N -0.468 119.560 120.200 -0.287 0.000 2.526 138 E HA -0.060 4.290 4.350 0.000 0.000 0.198 138 E C 0.062 176.484 176.600 -0.296 0.000 1.091 138 E CA 0.387 56.636 56.400 -0.252 0.000 0.880 138 E CB -0.016 29.599 29.700 -0.142 0.000 0.873 138 E HN 0.366 nan 8.360 nan 0.000 0.527 139 N N -0.575 117.913 118.700 -0.353 0.000 2.039 139 N HA 0.122 4.863 4.740 0.000 0.000 0.228 139 N C -0.788 174.601 175.510 -0.202 0.000 1.369 139 N CA -0.079 52.780 53.050 -0.320 0.000 0.806 139 N CB 0.550 38.707 38.487 -0.550 0.000 1.190 139 N HN -0.025 nan 8.380 nan 0.000 0.506 140 L N 0.230 121.311 121.223 -0.238 0.000 3.887 140 L HA -0.246 4.095 4.340 0.000 0.000 0.546 140 L C -0.550 176.413 176.870 0.154 0.000 1.196 140 L CA 0.695 55.489 54.840 -0.078 0.000 0.777 140 L CB -1.689 40.309 42.059 -0.102 0.000 1.346 140 L HN 0.323 nan 8.230 nan 0.000 0.810 141 M N 1.386 121.132 119.600 0.243 0.000 2.322 141 M HA 0.557 5.037 4.480 0.000 0.000 0.285 141 M C 0.162 176.518 176.300 0.094 0.000 1.119 141 M CA -0.090 55.255 55.300 0.075 0.000 0.953 141 M CB 2.258 34.823 32.600 -0.058 0.000 1.701 141 M HN 0.406 nan 8.290 nan 0.000 0.479 142 T N 0.279 114.778 114.554 -0.093 0.000 2.735 142 T HA 0.665 5.015 4.350 0.000 0.000 0.262 142 T C -0.476 174.041 174.700 -0.305 0.000 0.955 142 T CA -0.732 61.319 62.100 -0.081 0.000 1.022 142 T CB 0.743 69.570 68.868 -0.069 0.000 1.455 142 T HN 0.768 nan 8.240 nan 0.000 0.583 143 R N 0.428 120.911 120.500 -0.028 0.000 2.039 143 R HA -0.144 4.196 4.340 0.000 0.000 0.308 143 R C -1.362 174.879 176.300 -0.098 0.000 1.157 143 R CA 0.414 56.536 56.100 0.036 0.000 1.130 143 R CB -2.168 28.131 30.300 -0.002 0.000 3.108 143 R HN 0.618 nan 8.270 nan 0.000 0.505 144 F N 2.687 122.745 119.950 0.179 0.000 2.575 144 F HA 0.691 5.218 4.527 0.000 0.000 0.330 144 F C 1.053 176.967 175.800 0.189 0.000 1.056 144 F CA -1.085 57.010 58.000 0.157 0.000 0.964 144 F CB 1.255 40.317 39.000 0.104 0.000 1.258 144 F HN 0.338 nan 8.300 nan 0.000 0.484 145 I N -0.576 120.192 120.570 0.331 0.000 3.095 145 I HA 0.639 4.809 4.170 0.000 0.000 0.310 145 I C -1.729 174.505 176.117 0.195 0.000 1.196 145 I CA -0.850 60.573 61.300 0.205 0.000 0.985 145 I CB 1.938 39.982 38.000 0.073 0.000 1.250 145 I HN 0.742 nan 8.210 nan 0.000 0.446 146 E N 1.683 121.962 120.200 0.132 0.000 2.366 146 E HA 0.482 4.833 4.350 0.000 0.000 0.278 146 E C -1.634 174.995 176.600 0.048 0.000 0.923 146 E CA -0.455 56.009 56.400 0.106 0.000 0.761 146 E CB 2.594 32.380 29.700 0.143 0.000 1.231 146 E HN 0.742 nan 8.360 nan 0.000 0.443 147 E N 3.163 123.382 120.200 0.031 0.000 2.185 147 E HA 0.277 4.628 4.350 0.000 0.000 0.261 147 E C -2.376 174.223 176.600 -0.002 0.000 0.879 147 E CA -2.059 54.343 56.400 0.004 0.000 0.756 147 E CB 1.850 31.531 29.700 -0.030 0.000 1.152 147 E HN 0.201 nan 8.360 nan 0.000 0.416 148 P HA -0.103 nan 4.420 nan 0.000 0.196 148 P C -0.764 176.534 177.300 -0.003 0.000 1.360 148 P CA 0.326 63.447 63.100 0.035 0.000 1.128 148 P CB -0.323 31.428 31.700 0.085 0.000 1.750 149 R N 1.181 121.659 120.500 -0.036 0.000 2.841 149 R HA -0.270 4.070 4.340 0.000 0.000 0.224 149 R C 0.423 176.620 176.300 -0.172 0.000 0.809 149 R CA 0.604 56.657 56.100 -0.077 0.000 0.547 149 R CB -1.743 28.533 30.300 -0.039 0.000 1.099 149 R HN 0.525 nan 8.270 nan 0.000 0.503 160 D N 2.930 123.415 120.400 0.142 0.000 2.374 160 D HA 0.268 4.908 4.640 0.000 0.000 0.240 160 D C -0.505 175.746 176.300 -0.081 0.000 1.229 160 D CA 0.323 54.362 54.000 0.065 0.000 0.895 160 D CB 0.533 41.311 40.800 -0.036 0.000 1.046 160 D HN 0.019 nan 8.370 nan 0.000 0.498 161 F N 2.089 122.029 119.950 -0.018 0.000 2.389 161 F HA 0.265 4.792 4.527 0.000 0.000 0.327 161 F C 0.655 176.438 175.800 -0.028 0.000 1.204 161 F CA -0.678 57.309 58.000 -0.022 0.000 1.209 161 F CB 0.605 39.596 39.000 -0.015 0.000 1.460 161 F HN -0.110 nan 8.300 nan 0.000 0.537 162 K N 1.471 121.896 120.400 0.042 0.000 2.987 162 K HA 0.278 4.598 4.320 0.000 0.000 0.224 162 K C -0.519 176.061 176.600 -0.034 0.000 1.209 162 K CA -0.784 55.510 56.287 0.011 0.000 0.971 162 K CB 1.245 33.756 32.500 0.019 0.000 1.252 162 K HN 0.198 nan 8.250 nan 0.000 0.580 163 R N 0.484 120.951 120.500 -0.055 0.000 2.585 163 R HA 0.182 4.522 4.340 0.000 0.000 0.275 163 R C 0.977 177.244 176.300 -0.055 0.000 1.018 163 R CA 0.606 56.667 56.100 -0.065 0.000 1.072 163 R CB 0.381 30.639 30.300 -0.070 0.000 0.953 163 R HN 0.723 nan 8.270 nan 0.000 0.419 164 G N 1.238 110.015 108.800 -0.038 0.000 3.324 164 G HA2 0.085 4.045 3.960 0.000 0.000 0.188 164 G HA3 0.085 4.045 3.960 0.000 0.000 0.188 164 G C 0.325 175.222 174.900 -0.006 0.000 1.384 164 G CA -0.254 44.832 45.100 -0.024 0.000 0.841 164 G HN 0.464 nan 8.290 nan 0.000 0.758 165 R N 0.128 120.629 120.500 0.003 0.000 2.066 165 R HA 0.108 4.448 4.340 0.000 0.000 0.224 165 R C 1.842 178.154 176.300 0.020 0.000 1.122 165 R CA 1.900 58.010 56.100 0.017 0.000 0.974 165 R CB -0.842 29.469 30.300 0.017 0.000 0.871 165 R HN 0.382 nan 8.270 nan 0.000 0.435 166 D N -1.164 119.239 120.400 0.006 0.000 2.351 166 D HA -0.085 4.556 4.640 0.000 0.000 0.216 166 D C 0.640 176.940 176.300 -0.000 0.000 0.968 166 D CA 1.334 55.335 54.000 0.002 0.000 0.899 166 D CB 0.207 40.998 40.800 -0.015 0.000 0.907 166 D HN 0.348 nan 8.370 nan 0.000 0.514 167 T N -1.240 113.315 114.554 0.001 0.000 3.057 167 T HA 0.178 4.528 4.350 0.000 0.000 0.254 167 T C 1.140 175.891 174.700 0.085 0.000 1.094 167 T CA 0.290 62.390 62.100 -0.000 0.000 1.088 167 T CB 0.127 68.979 68.868 -0.026 0.000 0.934 167 T HN 0.202 nan 8.240 nan 0.000 0.497 168 G N 0.650 109.504 108.800 0.090 0.000 2.134 168 G HA2 0.286 4.247 3.960 0.000 0.000 0.246 168 G HA3 0.286 4.247 3.960 0.000 0.000 0.246 168 G C 1.039 176.071 174.900 0.220 0.000 1.024 168 G CA 0.400 45.575 45.100 0.124 0.000 0.895 168 G HN 0.632 nan 8.290 nan 0.000 0.420 169 G N 2.287 111.212 108.800 0.208 0.000 3.426 169 G HA2 -0.119 3.841 3.960 0.000 0.000 0.196 169 G HA3 -0.119 3.841 3.960 0.000 0.000 0.196 169 G C 0.361 175.285 174.900 0.040 0.000 1.763 169 G CA -0.110 45.057 45.100 0.110 0.000 1.210 169 G HN 0.681 nan 8.290 nan 0.000 0.472 170 F N 2.117 122.098 119.950 0.051 0.000 2.408 170 F HA 0.684 5.211 4.527 0.000 0.000 0.303 170 F C 1.439 177.360 175.800 0.201 0.000 1.268 170 F CA 0.173 58.188 58.000 0.024 0.000 1.218 170 F CB 0.092 39.089 39.000 -0.006 0.000 1.283 170 F HN 0.280 nan 8.300 nan 0.000 0.545 171 H N -0.929 118.230 119.070 0.147 0.000 2.960 171 H HA 0.652 5.208 4.556 0.000 0.000 0.302 171 H C -0.745 174.600 175.328 0.029 0.000 1.515 171 H CA -1.314 54.770 56.048 0.061 0.000 1.431 171 H CB 1.928 31.704 29.762 0.023 0.000 1.890 171 H HN 0.335 nan 8.280 nan 0.000 0.762 172 R N 1.034 121.595 120.500 0.101 0.000 2.522 172 R HA 0.263 4.604 4.340 0.000 0.000 0.283 172 R C -1.389 174.826 176.300 -0.142 0.000 1.074 172 R CA -0.908 55.184 56.100 -0.014 0.000 0.925 172 R CB 1.684 31.963 30.300 -0.035 0.000 1.205 172 R HN 0.486 nan 8.270 nan 0.000 0.436 173 R N 2.282 122.691 120.500 -0.151 0.000 2.442 173 R HA 0.120 4.460 4.340 0.000 0.000 0.291 173 R C -0.763 175.235 176.300 -0.503 0.000 1.069 173 R CA 0.563 56.465 56.100 -0.330 0.000 1.022 173 R CB 0.647 30.816 30.300 -0.219 0.000 0.976 173 R HN 0.510 nan 8.270 nan 0.000 0.443 174 E N 3.957 123.591 120.200 -0.943 0.000 2.222 174 E HA 0.227 4.577 4.350 0.000 0.000 0.267 174 E C -0.948 175.060 176.600 -0.987 0.000 0.884 174 E CA -0.607 55.158 56.400 -1.059 0.000 0.764 174 E CB 1.823 30.386 29.700 -1.895 0.000 1.169 174 E HN 0.456 nan 8.360 nan 0.000 0.413 175 Y N 0.073 120.286 120.300 -0.145 0.000 2.549 175 Y HA 0.440 4.990 4.550 0.000 0.000 0.339 175 Y C 0.382 176.454 175.900 0.286 0.000 1.053 175 Y CA -0.808 57.381 58.100 0.148 0.000 1.105 175 Y CB 2.349 40.922 38.460 0.187 0.000 1.258 175 Y HN 0.307 nan 8.280 nan 0.000 0.478 176 S N 2.598 118.581 115.700 0.471 0.000 2.668 176 S HA 0.723 5.194 4.470 0.000 0.000 0.277 176 S C -1.451 173.265 174.600 0.193 0.000 1.170 176 S CA -0.444 57.940 58.200 0.306 0.000 0.994 176 S CB 0.135 63.506 63.200 0.287 0.000 1.051 176 S HN 0.547 nan 8.310 nan 0.000 0.484 177 I N 3.139 123.767 120.570 0.097 0.000 2.646 177 I HA 0.768 4.939 4.170 0.000 0.000 0.299 177 I C 0.604 176.533 176.117 -0.313 0.000 1.036 177 I CA -0.994 60.304 61.300 -0.003 0.000 1.074 177 I CB 2.365 40.450 38.000 0.142 0.000 1.258 177 I HN 0.694 nan 8.210 nan 0.000 0.430 178 G N 3.736 112.320 108.800 -0.360 0.000 2.619 178 G HA2 0.693 4.654 3.960 0.000 0.000 0.296 178 G HA3 0.693 4.654 3.960 0.000 0.000 0.296 178 G C -2.027 172.589 174.900 -0.474 0.000 1.334 178 G CA -0.406 44.337 45.100 -0.594 0.000 0.934 178 G HN 0.498 nan 8.290 nan 0.000 0.476 179 W N 0.008 121.324 121.300 0.026 0.000 2.844 179 W HA 0.586 5.247 4.660 0.000 0.000 0.340 179 W C -0.906 175.622 176.519 0.014 0.000 1.093 179 W CA -1.002 56.354 57.345 0.019 0.000 1.212 179 W CB 1.972 31.439 29.460 0.012 0.000 1.422 179 W HN 0.337 nan 8.180 nan 0.000 0.515 180 V N 2.451 122.508 119.914 0.239 0.000 2.850 180 V HA 0.457 4.577 4.120 0.000 0.000 0.284 180 V C 0.602 176.762 176.094 0.109 0.000 0.940 180 V CA 0.133 62.517 62.300 0.138 0.000 1.131 180 V CB 0.328 32.202 31.823 0.086 0.000 1.024 180 V HN 1.067 nan 8.190 nan 0.000 0.513 181 G N 2.282 111.147 108.800 0.107 0.000 2.866 181 G HA2 -0.250 3.711 3.960 0.000 0.000 0.274 181 G HA3 -0.250 3.711 3.960 0.000 0.000 0.274 181 G C 0.406 175.340 174.900 0.057 0.000 1.413 181 G CA 0.680 45.817 45.100 0.062 0.000 0.997 181 G HN 0.442 nan 8.290 nan 0.000 0.559 182 D N 1.516 121.947 120.400 0.052 0.000 2.392 182 D HA 0.107 4.747 4.640 0.000 0.000 0.206 182 D C 0.959 177.301 176.300 0.070 0.000 1.046 182 D CA 0.302 54.329 54.000 0.045 0.000 0.865 182 D CB 0.556 41.373 40.800 0.029 0.000 0.969 182 D HN 0.523 nan 8.370 nan 0.000 0.509 183 E N 1.844 122.092 120.200 0.080 0.000 2.166 183 E HA 0.209 4.559 4.350 0.000 0.000 0.279 183 E C -0.902 175.774 176.600 0.126 0.000 1.095 183 E CA -0.100 56.352 56.400 0.085 0.000 0.888 183 E CB 0.811 30.551 29.700 0.068 0.000 1.041 183 E HN -0.218 nan 8.360 nan 0.000 0.414 184 V N 5.259 125.250 119.914 0.128 0.000 2.715 184 V HA 0.437 4.558 4.120 0.000 0.000 0.310 184 V C -0.149 176.007 176.094 0.104 0.000 1.054 184 V CA -0.857 61.543 62.300 0.166 0.000 0.928 184 V CB 1.978 33.929 31.823 0.213 0.000 1.007 184 V HN 0.547 nan 8.190 nan 0.000 0.437 185 K N 2.530 122.977 120.400 0.077 0.000 2.371 185 K HA 0.791 5.112 4.320 0.000 0.000 0.251 185 K C -1.498 175.144 176.600 0.070 0.000 0.934 185 K CA -0.586 55.736 56.287 0.059 0.000 0.798 185 K CB 2.636 35.154 32.500 0.029 0.000 1.204 185 K HN 0.412 nan 8.250 nan 0.000 0.427 186 V N 1.200 121.175 119.914 0.101 0.000 2.789 186 V HA 0.512 4.633 4.120 0.000 0.000 0.311 186 V C -0.545 175.655 176.094 0.176 0.000 1.073 186 V CA -0.724 61.670 62.300 0.157 0.000 0.921 186 V CB 2.368 34.303 31.823 0.188 0.000 1.009 186 V HN 0.777 nan 8.190 nan 0.000 0.426 187 T N 4.265 118.958 114.554 0.232 0.000 2.841 187 T HA 0.569 4.919 4.350 0.000 0.000 0.285 187 T C -0.902 174.021 174.700 0.372 0.000 0.991 187 T CA -0.607 61.634 62.100 0.235 0.000 0.966 187 T CB 1.439 70.391 68.868 0.140 0.000 0.962 187 T HN 0.866 nan 8.240 nan 0.000 0.438 188 E N 2.356 122.730 120.200 0.291 0.000 2.299 188 E HA 0.717 5.067 4.350 0.000 0.000 0.265 188 E C -1.054 175.762 176.600 0.360 0.000 0.911 188 E CA -1.058 55.417 56.400 0.124 0.000 0.789 188 E CB 2.601 32.145 29.700 -0.260 0.000 1.246 188 E HN 0.829 nan 8.360 nan 0.000 0.427 189 W N -0.513 120.684 121.300 -0.173 0.000 2.929 189 W HA 0.575 5.235 4.660 0.000 0.000 0.363 189 W C -2.100 174.381 176.519 -0.063 0.000 1.168 189 W CA -0.932 56.364 57.345 -0.081 0.000 1.163 189 W CB 0.384 29.818 29.460 -0.044 0.000 1.455 189 W HN 0.527 nan 8.180 nan 0.000 0.568 190 C N 2.567 121.839 119.300 -0.046 0.000 2.379 190 C HA 0.717 5.177 4.460 0.000 0.000 0.323 190 C C -0.570 174.451 174.990 0.050 0.000 1.262 190 C CA -0.419 58.571 59.018 -0.045 0.000 1.581 190 C CB 0.437 28.257 27.740 0.134 0.000 2.221 190 C HN 0.540 nan 8.230 nan 0.000 0.497 191 N N 1.755 120.394 118.700 -0.101 0.000 2.371 191 N HA 0.429 5.170 4.740 0.000 0.000 0.291 191 N C -3.029 172.410 175.510 -0.118 0.000 1.053 191 N CA -1.188 51.843 53.050 -0.032 0.000 0.870 191 N CB 1.848 40.314 38.487 -0.035 0.000 1.503 191 N HN 0.240 nan 8.380 nan 0.000 0.485 192 P HA -0.089 nan 4.420 nan 0.000 0.247 192 P C 0.597 177.873 177.300 -0.040 0.000 1.141 192 P CA 0.562 63.550 63.100 -0.187 0.000 0.858 192 P CB 0.104 31.747 31.700 -0.094 0.000 0.804 193 S N 2.366 118.100 115.700 0.057 0.000 2.478 193 S HA -0.295 4.175 4.470 0.000 0.000 0.256 193 S C 1.642 176.261 174.600 0.032 0.000 1.003 193 S CA 1.693 59.943 58.200 0.082 0.000 0.976 193 S CB -1.278 62.046 63.200 0.207 0.000 0.751 193 S HN 0.631 nan 8.310 nan 0.000 0.513 194 C N 1.519 120.833 119.300 0.022 0.000 2.780 194 C HA 0.470 4.930 4.460 0.000 0.000 0.267 194 C C 1.542 176.504 174.990 -0.047 0.000 1.266 194 C CA -0.167 58.853 59.018 0.003 0.000 1.709 194 C CB -1.543 26.214 27.740 0.029 0.000 1.975 194 C HN 0.683 nan 8.230 nan 0.000 0.582 195 S N 1.770 117.417 115.700 -0.087 0.000 2.645 195 S HA 0.612 5.082 4.470 0.000 0.000 0.266 195 S C -2.801 171.592 174.600 -0.346 0.000 1.258 195 S CA -0.856 57.219 58.200 -0.209 0.000 0.990 195 S CB -0.039 63.038 63.200 -0.206 0.000 0.967 195 S HN 0.341 nan 8.310 nan 0.000 0.556 196 P HA 0.289 nan 4.420 nan 0.000 0.271 196 P C -0.786 176.227 177.300 -0.478 0.000 1.218 196 P CA -0.242 62.556 63.100 -0.504 0.000 0.780 196 P CB 0.192 31.584 31.700 -0.515 0.000 0.901 197 I N 1.698 122.143 120.570 -0.208 0.000 2.234 197 I HA 0.098 4.269 4.170 0.000 0.000 0.287 197 I C 0.770 176.873 176.117 -0.024 0.000 1.131 197 I CA -0.295 60.949 61.300 -0.094 0.000 1.335 197 I CB -0.496 37.492 38.000 -0.020 0.000 1.511 197 I HN 0.312 nan 8.210 nan 0.000 0.588 198 T N 0.421 114.988 114.554 0.022 0.000 2.913 198 T HA 0.342 4.692 4.350 0.000 0.000 0.297 198 T C 1.270 176.040 174.700 0.117 0.000 1.029 198 T CA -0.428 61.748 62.100 0.127 0.000 1.104 198 T CB 2.134 71.190 68.868 0.315 0.000 0.964 198 T HN 0.478 nan 8.240 nan 0.000 0.532 199 A N 1.842 124.711 122.820 0.082 0.000 2.119 199 A HA 0.488 4.809 4.320 0.000 0.000 0.217 199 A C 1.426 179.052 177.584 0.070 0.000 1.153 199 A CA 0.564 52.632 52.037 0.052 0.000 0.692 199 A CB -0.739 18.277 19.000 0.025 0.000 0.799 199 A HN 1.260 nan 8.150 nan 0.000 0.458 200 A N -0.603 122.280 122.820 0.104 0.000 2.306 200 A HA 0.696 5.016 4.320 0.000 0.000 0.330 200 A C 0.382 178.064 177.584 0.163 0.000 1.146 200 A CA -0.015 52.079 52.037 0.096 0.000 0.827 200 A CB 0.500 19.539 19.000 0.064 0.000 1.178 200 A HN 1.132 nan 8.150 nan 0.000 0.490 201 A N 1.646 124.547 122.820 0.135 0.000 2.444 201 A HA 0.566 4.886 4.320 0.000 0.000 0.273 201 A C 0.469 178.099 177.584 0.076 0.000 1.136 201 A CA 0.034 52.189 52.037 0.197 0.000 0.799 201 A CB -0.155 18.896 19.000 0.085 0.000 1.081 201 A HN 0.860 nan 8.150 nan 0.000 0.509 202 R N 2.064 122.695 120.500 0.218 0.000 2.535 202 R HA 0.327 4.668 4.340 0.000 0.000 0.274 202 R C -0.850 175.523 176.300 0.121 0.000 1.090 202 R CA -0.636 55.427 56.100 -0.062 0.000 0.930 202 R CB 1.243 31.310 30.300 -0.388 0.000 1.223 202 R HN 0.811 nan 8.270 nan 0.000 0.441 203 R N 5.172 125.621 120.500 -0.085 0.000 2.593 203 R HA 0.175 4.515 4.340 0.000 0.000 0.282 203 R C -0.865 175.468 176.300 0.055 0.000 1.300 203 R CA -0.255 55.929 56.100 0.140 0.000 1.221 203 R CB -0.050 30.210 30.300 -0.066 0.000 1.157 203 R HN 0.294 nan 8.270 nan 0.000 0.555 204 F N 1.426 121.442 119.950 0.110 0.000 2.485 204 F HA 0.083 4.611 4.527 0.000 0.000 0.327 204 F C 1.205 177.022 175.800 0.028 0.000 1.203 204 F CA 0.214 58.246 58.000 0.054 0.000 1.295 204 F CB 0.448 39.480 39.000 0.052 0.000 1.191 204 F HN 0.349 nan 8.300 nan 0.000 0.588 205 E N -0.273 120.046 120.200 0.198 0.000 2.283 205 E HA 0.227 4.577 4.350 0.000 0.000 0.267 205 E C -1.020 175.647 176.600 0.113 0.000 1.045 205 E CA -0.835 55.630 56.400 0.109 0.000 0.884 205 E CB 1.496 31.239 29.700 0.072 0.000 1.106 205 E HN 0.619 nan 8.360 nan 0.000 0.408 206 C N 2.490 121.828 119.300 0.065 0.000 2.373 206 C HA 0.195 4.655 4.460 0.000 0.000 0.354 206 C C 1.601 176.631 174.990 0.067 0.000 1.249 206 C CA -0.130 58.918 59.018 0.051 0.000 1.784 206 C CB -1.230 26.523 27.740 0.021 0.000 2.408 206 C HN 0.806 nan 8.230 nan 0.000 0.542 207 T N 1.880 116.474 114.554 0.065 0.000 3.244 207 T HA 0.177 4.527 4.350 0.000 0.000 0.254 207 T C 0.242 174.981 174.700 0.065 0.000 1.024 207 T CA -0.127 62.012 62.100 0.064 0.000 0.920 207 T CB -0.891 68.012 68.868 0.058 0.000 1.042 207 T HN 1.067 nan 8.240 nan 0.000 0.572 208 C N 0.850 120.193 119.300 0.072 0.000 2.534 208 C HA 0.533 4.994 4.460 0.000 0.000 0.309 208 C C 1.151 176.199 174.990 0.096 0.000 1.072 208 C CA -0.942 58.123 59.018 0.079 0.000 1.441 208 C CB -0.823 26.953 27.740 0.060 0.000 1.906 208 C HN 0.628 nan 8.230 nan 0.000 0.429 209 H N 2.054 121.140 119.070 0.026 0.000 2.545 209 H HA -0.142 4.414 4.556 0.000 0.000 0.294 209 H C 1.660 177.001 175.328 0.022 0.000 1.077 209 H CA 2.451 58.513 56.048 0.022 0.000 1.197 209 H CB 0.153 29.924 29.762 0.016 0.000 1.347 209 H HN 0.886 nan 8.280 nan 0.000 0.594 210 Q N -1.363 118.396 119.800 -0.068 0.000 2.178 210 Q HA 0.086 4.426 4.340 0.000 0.000 0.195 210 Q C 0.917 176.871 176.000 -0.077 0.000 0.960 210 Q CA 0.531 56.273 55.803 -0.103 0.000 0.843 210 Q CB 0.055 28.783 28.738 -0.017 0.000 0.927 210 Q HN 0.261 nan 8.270 nan 0.000 0.487 211 C N 5.215 124.521 119.300 0.010 0.000 2.255 211 C HA 0.005 4.465 4.460 0.000 0.000 0.401 211 C C -1.317 173.758 174.990 0.141 0.000 1.529 211 C CA -1.264 57.811 59.018 0.094 0.000 1.418 211 C CB -0.920 26.868 27.740 0.081 0.000 2.522 211 C HN 0.363 nan 8.230 nan 0.000 0.616 212 P HA 0.049 nan 4.420 nan 0.000 0.281 212 P C 0.534 178.060 177.300 0.376 0.000 1.274 212 P CA 0.435 63.640 63.100 0.176 0.000 0.794 212 P CB 0.493 32.102 31.700 -0.152 0.000 1.201 213 V N -3.261 116.770 119.914 0.196 0.000 3.635 213 V HA 0.167 4.287 4.120 0.000 0.000 0.266 213 V C 0.774 177.014 176.094 0.244 0.000 1.316 213 V CA 0.768 63.197 62.300 0.214 0.000 1.060 213 V CB -0.249 31.625 31.823 0.085 0.000 0.820 213 V HN 0.497 nan 8.190 nan 0.000 0.447 214 T N 1.228 115.842 114.554 0.100 0.000 3.066 214 T HA 0.171 4.521 4.350 0.000 0.000 0.318 214 T C 0.176 174.775 174.700 -0.170 0.000 0.979 214 T CA -0.120 61.993 62.100 0.022 0.000 1.025 214 T CB 1.019 69.887 68.868 0.001 0.000 1.002 214 T HN 0.452 nan 8.240 nan 0.000 0.453 215 C N 2.928 122.145 119.300 -0.138 0.000 2.313 215 C HA 0.456 4.916 4.460 0.000 0.000 0.369 215 C C 2.010 176.956 174.990 -0.074 0.000 1.303 215 C CA 0.109 58.994 59.018 -0.222 0.000 1.666 215 C CB -2.366 25.350 27.740 -0.041 0.000 1.793 215 C HN 1.066 nan 8.230 nan 0.000 0.590 216 S N -0.056 115.608 115.700 -0.060 0.000 2.632 216 S HA -0.276 4.194 4.470 0.000 0.000 0.259 216 S C 1.197 175.798 174.600 0.001 0.000 1.315 216 S CA 2.311 60.495 58.200 -0.027 0.000 1.535 216 S CB -1.109 62.071 63.200 -0.033 0.000 1.985 216 S HN 0.889 nan 8.310 nan 0.000 0.699 217 E N -0.344 119.863 120.200 0.012 0.000 2.307 217 E HA 0.142 4.492 4.350 0.000 0.000 0.195 217 E C 1.977 178.597 176.600 0.034 0.000 0.975 217 E CA 1.041 57.456 56.400 0.025 0.000 0.878 217 E CB -0.020 29.694 29.700 0.023 0.000 0.845 217 E HN 0.905 nan 8.360 nan 0.000 0.488 218 C N -0.104 119.223 119.300 0.045 0.000 2.754 218 C HA 0.342 4.802 4.460 0.000 0.000 0.276 218 C C 2.037 177.061 174.990 0.057 0.000 1.264 218 C CA -0.611 58.446 59.018 0.064 0.000 1.700 218 C CB -0.799 27.000 27.740 0.098 0.000 1.885 218 C HN 0.279 nan 8.230 nan 0.000 0.607 219 E N 1.205 121.429 120.200 0.040 0.000 2.150 219 E HA -0.150 4.200 4.350 0.000 0.000 0.193 219 E C 2.257 178.877 176.600 0.032 0.000 0.985 219 E CA 0.797 57.216 56.400 0.031 0.000 0.814 219 E CB -0.066 29.643 29.700 0.017 0.000 0.752 219 E HN 0.532 nan 8.360 nan 0.000 0.466 220 R N 1.181 121.702 120.500 0.035 0.000 2.066 220 R HA -0.059 4.282 4.340 0.000 0.000 0.232 220 R C 0.110 176.434 176.300 0.041 0.000 1.131 220 R CA 0.725 56.846 56.100 0.036 0.000 0.955 220 R CB -0.875 29.450 30.300 0.041 0.000 0.851 220 R HN 0.231 nan 8.270 nan 0.000 0.432 221 D N 0.819 121.249 120.400 0.050 0.000 2.795 221 D HA 0.088 4.728 4.640 0.000 0.000 0.221 221 D C 0.654 176.980 176.300 0.043 0.000 1.108 221 D CA 1.696 55.729 54.000 0.056 0.000 0.832 221 D CB 0.376 41.221 40.800 0.075 0.000 1.183 221 D HN 0.491 nan 8.370 nan 0.000 0.503 222 T N 0.000 114.576 114.554 0.037 0.000 3.816 222 T HA 0.000 4.350 4.350 0.000 0.000 0.228 222 T CA 0.000 62.115 62.100 0.026 0.000 1.349 222 T CB 0.000 68.882 68.868 0.023 0.000 0.612 222 T HN 0.000 nan 8.240 nan 0.000 0.658