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 1mj3_1_A DATA FIRST_RESID 31 DATA SEQUENCE ANFQYIITEK KGKNSSVGLI QLNRPKALNA LCNGLIEELN QALETFEEDP DATA SEQUENCE AVGAIVLTGG EKAFAAGADI KEMQNRTFQD CYSGXXLSHW DHITRIKKPV DATA SEQUENCE IAAVNGYALG GGCELAMMCD IIYAGEKAQF GQPEILLGTI PGAGGTQRLT DATA SEQUENCE RAVGKSLAME MVLTGDRISA QDAKQAGLVS KIFPVETLVE EAIQCAEKIA DATA SEQUENCE NNSKIIVAMA KESVNAAFEM TLTEGNKLEK KLFYSTFATD DRREGMSAFV DATA SEQUENCE EKRKANFKDH 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.206 177.584 -0.630 0.000 1.274 31 A CA 0.000 51.696 52.037 -0.569 0.000 0.836 31 A CB 0.000 18.655 19.000 -0.575 0.000 0.831 32 N N 0.239 118.667 118.700 -0.453 0.000 2.801 32 N HA 0.566 5.306 4.740 0.000 0.000 0.235 32 N C -0.905 174.478 175.510 -0.212 0.000 1.069 32 N CA -0.368 52.508 53.050 -0.290 0.000 0.946 32 N CB -0.149 38.240 38.487 -0.164 0.000 1.212 32 N HN 0.542 nan 8.380 nan 0.000 0.509 33 F N 0.453 120.362 119.950 -0.069 0.000 2.456 33 F HA 0.253 4.780 4.527 0.000 0.000 0.358 33 F C 1.890 177.611 175.800 -0.132 0.000 1.095 33 F CA -0.354 57.601 58.000 -0.074 0.000 1.216 33 F CB 1.572 40.544 39.000 -0.045 0.000 1.125 33 F HN 0.550 nan 8.300 nan 0.000 0.549 34 Q N 2.141 121.927 119.800 -0.024 0.000 2.083 34 Q HA -0.142 4.198 4.340 0.000 0.000 0.198 34 Q C 0.671 176.409 176.000 -0.437 0.000 0.969 34 Q CA 1.689 57.261 55.803 -0.385 0.000 0.838 34 Q CB 0.071 28.325 28.738 -0.807 0.000 0.900 34 Q HN 0.821 nan 8.270 nan 0.000 0.436 35 Y N -0.949 119.365 120.300 0.023 0.000 2.453 35 Y HA 0.284 4.834 4.550 0.000 0.000 0.247 35 Y C 0.582 176.425 175.900 -0.095 0.000 1.124 35 Y CA -0.695 57.379 58.100 -0.042 0.000 1.243 35 Y CB 0.791 39.208 38.460 -0.072 0.000 1.213 35 Y HN 0.037 nan 8.280 nan 0.000 0.523 36 I N -2.234 118.339 120.570 0.005 0.000 3.042 36 I HA 0.641 4.811 4.170 0.000 0.000 0.310 36 I C -1.066 175.035 176.117 -0.027 0.000 1.117 36 I CA -1.416 59.824 61.300 -0.101 0.000 1.003 36 I CB 2.710 40.524 38.000 -0.310 0.000 1.228 36 I HN -0.246 nan 8.210 nan 0.000 0.443 37 I N 2.047 122.611 120.570 -0.009 0.000 2.509 37 I HA 0.509 4.679 4.170 0.000 0.000 0.293 37 I C -0.302 175.855 176.117 0.067 0.000 1.020 37 I CA -0.493 60.843 61.300 0.061 0.000 1.088 37 I CB 2.372 40.403 38.000 0.052 0.000 1.267 37 I HN 0.798 nan 8.210 nan 0.000 0.430 38 T N 1.319 115.955 114.554 0.136 0.000 2.908 38 T HA 0.709 5.059 4.350 0.000 0.000 0.290 38 T C -0.718 174.108 174.700 0.209 0.000 1.034 38 T CA -0.727 61.491 62.100 0.196 0.000 1.010 38 T CB 2.676 71.648 68.868 0.173 0.000 1.068 38 T HN 0.667 nan 8.240 nan 0.000 0.481 39 E N 0.321 120.680 120.200 0.264 0.000 2.412 39 E HA 0.395 4.745 4.350 0.000 0.000 0.279 39 E C -1.308 175.410 176.600 0.196 0.000 0.984 39 E CA -0.957 55.555 56.400 0.186 0.000 0.788 39 E CB 2.337 32.098 29.700 0.102 0.000 1.277 39 E HN 0.595 nan 8.360 nan 0.000 0.455 40 K N 1.979 122.459 120.400 0.133 0.000 2.130 40 K HA 0.473 4.793 4.320 0.000 0.000 0.268 40 K C -0.423 176.176 176.600 -0.002 0.000 0.983 40 K CA -0.539 55.771 56.287 0.038 0.000 0.893 40 K CB 1.234 33.777 32.500 0.072 0.000 1.066 40 K HN 0.193 nan 8.250 nan 0.000 0.450 41 K N 0.538 120.908 120.400 -0.050 0.000 2.430 41 K HA 0.576 4.896 4.320 0.000 0.000 0.268 41 K C -0.240 176.332 176.600 -0.047 0.000 1.043 41 K CA -0.686 55.578 56.287 -0.038 0.000 0.899 41 K CB 1.976 34.451 32.500 -0.041 0.000 1.472 41 K HN 0.775 nan 8.250 nan 0.000 0.451 42 G N 1.377 110.157 108.800 -0.034 0.000 2.782 42 G HA2 -0.268 3.692 3.960 0.000 0.000 0.228 42 G HA3 -0.268 3.692 3.960 0.000 0.000 0.228 42 G C -0.723 174.165 174.900 -0.021 0.000 1.372 42 G CA 0.011 45.092 45.100 -0.031 0.000 0.862 42 G HN 0.628 nan 8.290 nan 0.000 0.547 43 K N 0.853 121.244 120.400 -0.016 0.000 2.448 43 K HA 0.335 4.655 4.320 0.000 0.000 0.278 43 K C 1.260 177.854 176.600 -0.009 0.000 1.009 43 K CA 0.780 57.062 56.287 -0.009 0.000 0.995 43 K CB -0.023 32.474 32.500 -0.004 0.000 0.917 43 K HN 0.825 nan 8.250 nan 0.000 0.481 44 N N 2.141 120.838 118.700 -0.004 0.000 2.708 44 N HA -0.227 4.513 4.740 0.000 0.000 0.251 44 N C -0.949 174.558 175.510 -0.005 0.000 1.123 44 N CA 1.364 54.413 53.050 -0.002 0.000 0.739 44 N CB -1.709 36.778 38.487 0.000 0.000 1.113 44 N HN 0.684 nan 8.380 nan 0.000 0.561 45 S N -2.186 113.509 115.700 -0.010 0.000 3.521 45 S HA -0.233 4.237 4.470 0.000 0.000 0.362 45 S C 1.176 175.758 174.600 -0.030 0.000 1.044 45 S CA 0.977 59.169 58.200 -0.013 0.000 1.091 45 S CB -1.400 61.804 63.200 0.006 0.000 0.908 45 S HN 0.795 nan 8.310 nan 0.000 0.473 46 S N -1.603 114.072 115.700 -0.041 0.000 2.562 46 S HA 0.289 4.759 4.470 0.000 0.000 0.221 46 S C 0.477 175.012 174.600 -0.108 0.000 0.975 46 S CA 0.036 58.203 58.200 -0.055 0.000 0.918 46 S CB 0.284 63.463 63.200 -0.035 0.000 0.772 46 S HN 0.360 nan 8.310 nan 0.000 0.531 47 V N 1.878 121.707 119.914 -0.142 0.000 2.409 47 V HA 0.693 4.813 4.120 0.000 0.000 0.291 47 V C 0.612 176.484 176.094 -0.371 0.000 1.020 47 V CA -0.668 61.503 62.300 -0.214 0.000 0.848 47 V CB 1.128 32.861 31.823 -0.149 0.000 0.990 47 V HN 0.377 nan 8.190 nan 0.000 0.430 48 G N 4.210 112.599 108.800 -0.685 0.000 2.333 48 G HA2 0.510 4.470 3.960 0.000 0.000 0.290 48 G HA3 0.510 4.470 3.960 0.000 0.000 0.290 48 G C -0.927 173.550 174.900 -0.705 0.000 1.150 48 G CA -0.253 43.944 45.100 -1.505 0.000 0.895 48 G HN 0.580 nan 8.290 nan 0.000 0.444 49 L N 4.032 125.086 121.223 -0.281 0.000 2.287 49 L HA 0.655 4.995 4.340 0.000 0.000 0.287 49 L C -0.491 176.476 176.870 0.162 0.000 1.022 49 L CA -0.687 54.139 54.840 -0.023 0.000 0.814 49 L CB 1.023 43.084 42.059 0.003 0.000 1.217 49 L HN 0.420 nan 8.230 nan 0.000 0.420 50 I N 4.999 125.653 120.570 0.140 0.000 2.389 50 I HA 0.386 4.556 4.170 0.000 0.000 0.288 50 I C -0.563 175.572 176.117 0.030 0.000 0.999 50 I CA -0.501 60.871 61.300 0.119 0.000 1.129 50 I CB 1.753 39.816 38.000 0.104 0.000 1.288 50 I HN 0.601 nan 8.210 nan 0.000 0.444 51 Q N 6.970 126.772 119.800 0.003 0.000 2.341 51 Q HA 0.485 4.825 4.340 0.000 0.000 0.268 51 Q C -1.180 174.780 176.000 -0.066 0.000 1.013 51 Q CA -0.794 54.997 55.803 -0.019 0.000 0.798 51 Q CB 1.721 30.466 28.738 0.011 0.000 1.253 51 Q HN 0.624 nan 8.270 nan 0.000 0.457 52 L N 3.875 125.025 121.223 -0.121 0.000 2.499 52 L HA 0.133 4.473 4.340 0.000 0.000 0.273 52 L C 0.620 177.447 176.870 -0.072 0.000 1.195 52 L CA 0.408 55.162 54.840 -0.144 0.000 0.882 52 L CB 0.173 42.083 42.059 -0.249 0.000 1.133 52 L HN 0.696 nan 8.230 nan 0.000 0.483 53 N N 3.821 122.504 118.700 -0.027 0.000 2.703 53 N HA 0.152 4.892 4.740 0.000 0.000 0.283 53 N C -0.444 175.098 175.510 0.053 0.000 1.851 53 N CA -0.262 52.795 53.050 0.012 0.000 0.826 53 N CB 0.474 38.971 38.487 0.017 0.000 1.239 53 N HN 0.596 nan 8.380 nan 0.000 0.495 54 R N 1.973 122.498 120.500 0.042 0.000 2.738 54 R HA 0.288 4.628 4.340 0.000 0.000 0.280 54 R C -1.950 174.375 176.300 0.042 0.000 1.456 54 R CA -1.310 54.839 56.100 0.080 0.000 1.612 54 R CB 0.591 30.958 30.300 0.111 0.000 1.286 54 R HN 0.224 nan 8.270 nan 0.000 0.660 55 P HA -0.131 nan 4.420 nan 0.000 0.223 55 P C 0.159 177.478 177.300 0.033 0.000 1.151 55 P CA 1.007 64.126 63.100 0.032 0.000 0.787 55 P CB 0.302 32.020 31.700 0.030 0.000 0.788 56 K N -0.160 120.261 120.400 0.034 0.000 2.365 56 K HA 0.095 4.415 4.320 0.000 0.000 0.199 56 K C 1.674 178.289 176.600 0.025 0.000 1.045 56 K CA 0.952 57.257 56.287 0.030 0.000 0.962 56 K CB -0.088 32.430 32.500 0.031 0.000 0.759 56 K HN 0.064 nan 8.250 nan 0.000 0.469 57 A N 0.606 123.440 122.820 0.024 0.000 2.594 57 A HA 0.251 4.571 4.320 0.000 0.000 0.287 57 A C 0.356 177.941 177.584 0.002 0.000 1.227 57 A CA -0.380 51.662 52.037 0.010 0.000 0.952 57 A CB -0.195 18.809 19.000 0.006 0.000 1.161 57 A HN 0.293 nan 8.150 nan 0.000 0.524 58 L N -0.324 120.908 121.223 0.015 0.000 3.737 58 L HA -0.303 4.037 4.340 0.000 0.000 0.418 58 L C -0.021 176.852 176.870 0.006 0.000 1.216 58 L CA 0.402 55.257 54.840 0.026 0.000 0.915 58 L CB -2.046 40.028 42.059 0.026 0.000 1.834 58 L HN 0.654 nan 8.230 nan 0.000 0.943 59 N N -2.755 115.936 118.700 -0.015 0.000 2.747 59 N HA -0.177 4.563 4.740 0.000 0.000 0.249 59 N C 0.622 176.088 175.510 -0.074 0.000 1.107 59 N CA 1.305 54.319 53.050 -0.060 0.000 0.707 59 N CB -0.832 37.594 38.487 -0.102 0.000 1.054 59 N HN 0.742 nan 8.380 nan 0.000 0.555 60 A N 0.271 123.064 122.820 -0.045 0.000 2.567 60 A HA 0.247 4.567 4.320 0.000 0.000 0.240 60 A C 0.955 178.494 177.584 -0.075 0.000 1.053 60 A CA 0.144 52.163 52.037 -0.030 0.000 0.755 60 A CB 0.074 19.064 19.000 -0.018 0.000 0.978 60 A HN 0.343 nan 8.150 nan 0.000 0.507 61 L N 4.369 125.565 121.223 -0.045 0.000 2.399 61 L HA 0.158 4.498 4.340 0.000 0.000 0.257 61 L C 0.631 177.448 176.870 -0.090 0.000 1.236 61 L CA -0.712 54.042 54.840 -0.142 0.000 1.144 61 L CB -1.140 40.771 42.059 -0.247 0.000 1.379 61 L HN 0.851 nan 8.230 nan 0.000 0.414 62 C N -0.992 118.209 119.300 -0.166 0.000 2.563 62 C HA 0.231 4.691 4.460 0.000 0.000 0.358 62 C C 2.008 176.900 174.990 -0.163 0.000 1.336 62 C CA -0.873 58.068 59.018 -0.128 0.000 2.454 62 C CB 0.425 28.049 27.740 -0.193 0.000 2.448 62 C HN 0.696 nan 8.230 nan 0.000 0.670 63 N N 1.196 119.848 118.700 -0.080 0.000 2.149 63 N HA -0.070 4.670 4.740 0.000 0.000 0.188 63 N C 1.900 177.343 175.510 -0.113 0.000 1.019 63 N CA 1.984 54.997 53.050 -0.063 0.000 0.857 63 N CB -0.857 37.629 38.487 -0.002 0.000 0.997 63 N HN 0.982 nan 8.380 nan 0.000 0.426 64 G N 1.798 110.506 108.800 -0.154 0.000 2.418 64 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 64 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 64 G C 1.555 176.319 174.900 -0.227 0.000 1.158 64 G CA 0.673 45.707 45.100 -0.110 0.000 0.771 64 G HN 0.294 nan 8.290 nan 0.000 0.545 65 L N 0.850 121.735 121.223 -0.563 0.000 2.056 65 L HA 0.074 4.414 4.340 0.000 0.000 0.207 65 L C 2.395 179.092 176.870 -0.288 0.000 1.078 65 L CA 1.190 55.757 54.840 -0.457 0.000 0.749 65 L CB -0.821 40.876 42.059 -0.604 0.000 0.901 65 L HN 0.110 nan 8.230 nan 0.000 0.433 66 I N 0.318 120.700 120.570 -0.313 0.000 2.208 66 I HA -0.268 3.902 4.170 0.000 0.000 0.245 66 I C 2.645 178.645 176.117 -0.196 0.000 1.097 66 I CA 1.485 62.588 61.300 -0.328 0.000 1.363 66 I CB -1.099 36.650 38.000 -0.419 0.000 1.051 66 I HN 0.519 nan 8.210 nan 0.000 0.413 67 E N 0.775 120.903 120.200 -0.121 0.000 2.077 67 E HA -0.230 4.120 4.350 0.000 0.000 0.193 67 E C 2.044 178.611 176.600 -0.055 0.000 0.989 67 E CA 1.297 57.662 56.400 -0.058 0.000 0.800 67 E CB 0.144 29.846 29.700 0.003 0.000 0.746 67 E HN 0.532 nan 8.360 nan 0.000 0.452 68 E N 0.295 120.464 120.200 -0.051 0.000 2.072 68 E HA -0.187 4.163 4.350 0.000 0.000 0.190 68 E C 2.226 178.650 176.600 -0.292 0.000 0.982 68 E CA 0.617 56.956 56.400 -0.101 0.000 0.803 68 E CB -0.134 29.510 29.700 -0.094 0.000 0.755 68 E HN 0.161 nan 8.360 nan 0.000 0.453 69 L N 2.246 123.313 121.223 -0.261 0.000 1.990 69 L HA -0.240 4.100 4.340 0.000 0.000 0.213 69 L C 1.612 178.393 176.870 -0.148 0.000 1.072 69 L CA 1.895 56.591 54.840 -0.239 0.000 0.755 69 L CB -0.630 41.291 42.059 -0.229 0.000 0.889 69 L HN 0.001 nan 8.230 nan 0.000 0.432 70 N N -0.464 118.168 118.700 -0.112 0.000 2.166 70 N HA -0.197 4.543 4.740 0.000 0.000 0.186 70 N C 1.875 177.355 175.510 -0.049 0.000 1.019 70 N CA 1.505 54.528 53.050 -0.045 0.000 0.856 70 N CB -0.276 38.109 38.487 -0.171 0.000 0.993 70 N HN 0.591 nan 8.380 nan 0.000 0.426 71 Q N 0.186 119.947 119.800 -0.065 0.000 2.046 71 Q HA 0.062 4.402 4.340 0.000 0.000 0.200 71 Q C 2.109 178.107 176.000 -0.003 0.000 0.975 71 Q CA 1.442 57.245 55.803 -0.000 0.000 0.836 71 Q CB -0.133 28.679 28.738 0.123 0.000 0.896 71 Q HN 0.398 nan 8.270 nan 0.000 0.428 72 A N 0.707 123.474 122.820 -0.089 0.000 1.908 72 A HA -0.188 4.132 4.320 0.000 0.000 0.218 72 A C 2.045 179.537 177.584 -0.154 0.000 1.181 72 A CA 1.203 53.126 52.037 -0.191 0.000 0.627 72 A CB -0.718 18.090 19.000 -0.321 0.000 0.818 72 A HN 0.300 nan 8.150 nan 0.000 0.445 73 L N -1.025 120.191 121.223 -0.012 0.000 2.017 73 L HA -0.186 4.154 4.340 0.000 0.000 0.208 73 L C 2.702 179.634 176.870 0.104 0.000 1.073 73 L CA 1.562 56.462 54.840 0.099 0.000 0.745 73 L CB -0.457 41.668 42.059 0.110 0.000 0.894 73 L HN 0.288 nan 8.230 nan 0.000 0.432 74 E N -0.139 120.119 120.200 0.097 0.000 2.085 74 E HA -0.181 4.169 4.350 0.000 0.000 0.194 74 E C 2.171 178.795 176.600 0.040 0.000 0.994 74 E CA 1.779 58.237 56.400 0.096 0.000 0.801 74 E CB -0.360 29.387 29.700 0.079 0.000 0.743 74 E HN 0.325 nan 8.360 nan 0.000 0.453 75 T N 0.308 114.842 114.554 -0.033 0.000 2.708 75 T HA -0.122 4.228 4.350 0.000 0.000 0.266 75 T C 1.485 176.171 174.700 -0.022 0.000 1.037 75 T CA 1.266 63.317 62.100 -0.082 0.000 1.146 75 T CB -0.400 68.359 68.868 -0.181 0.000 0.865 75 T HN 0.098 nan 8.240 nan 0.000 0.435 76 F N 1.526 121.500 119.950 0.040 0.000 2.171 76 F HA 0.001 4.528 4.527 0.000 0.000 0.300 76 F C 2.428 178.237 175.800 0.015 0.000 1.090 76 F CA 0.741 58.756 58.000 0.024 0.000 1.293 76 F CB -0.909 38.101 39.000 0.017 0.000 1.013 76 F HN 0.191 nan 8.300 nan 0.000 0.486 77 E N 0.760 121.084 120.200 0.207 0.000 2.085 77 E HA -0.223 4.127 4.350 0.000 0.000 0.194 77 E C 1.747 178.398 176.600 0.086 0.000 0.994 77 E CA 1.869 58.337 56.400 0.114 0.000 0.801 77 E CB -0.295 29.453 29.700 0.080 0.000 0.743 77 E HN 0.480 nan 8.360 nan 0.000 0.453 78 E N 0.140 120.389 120.200 0.081 0.000 2.435 78 E HA -0.055 4.295 4.350 0.000 0.000 0.195 78 E C -0.119 176.517 176.600 0.061 0.000 1.029 78 E CA 0.288 56.721 56.400 0.056 0.000 0.865 78 E CB 0.071 29.794 29.700 0.039 0.000 0.833 78 E HN 0.210 nan 8.360 nan 0.000 0.510 79 D N 1.546 122.004 120.400 0.096 0.000 2.336 79 D HA 0.006 4.646 4.640 0.000 0.000 0.249 79 D C -1.505 174.837 176.300 0.070 0.000 1.213 79 D CA -2.325 51.734 54.000 0.099 0.000 0.870 79 D CB 1.238 42.142 40.800 0.173 0.000 1.076 79 D HN -0.070 nan 8.370 nan 0.000 0.483 80 P HA -0.036 nan 4.420 nan 0.000 0.230 80 P C 0.702 178.012 177.300 0.017 0.000 1.158 80 P CA 0.366 63.478 63.100 0.020 0.000 0.769 80 P CB 0.332 32.036 31.700 0.007 0.000 0.807 81 A N -0.288 122.549 122.820 0.028 0.000 2.178 81 A HA 0.180 4.500 4.320 0.000 0.000 0.211 81 A C 1.050 178.638 177.584 0.007 0.000 1.157 81 A CA 0.259 52.307 52.037 0.018 0.000 0.780 81 A CB -0.289 18.725 19.000 0.024 0.000 0.828 81 A HN 0.060 nan 8.150 nan 0.000 0.476 82 V N 0.149 120.072 119.914 0.016 0.000 2.383 82 V HA 0.475 4.595 4.120 0.000 0.000 0.275 82 V C 1.376 177.452 176.094 -0.031 0.000 1.036 82 V CA 0.391 62.675 62.300 -0.027 0.000 0.889 82 V CB 1.161 32.971 31.823 -0.022 0.000 0.985 82 V HN 0.351 nan 8.190 nan 0.000 0.459 83 G N 3.186 111.955 108.800 -0.052 0.000 2.921 83 G HA2 0.586 4.546 3.960 0.000 0.000 0.213 83 G HA3 0.586 4.546 3.960 0.000 0.000 0.213 83 G C 0.291 175.156 174.900 -0.059 0.000 1.143 83 G CA 0.755 45.828 45.100 -0.044 0.000 0.764 83 G HN 0.983 nan 8.290 nan 0.000 0.542 84 A N -0.612 122.152 122.820 -0.093 0.000 2.610 84 A HA 0.756 5.076 4.320 0.000 0.000 0.291 84 A C -1.849 175.639 177.584 -0.159 0.000 1.086 84 A CA -0.574 51.403 52.037 -0.100 0.000 0.677 84 A CB 1.034 19.981 19.000 -0.087 0.000 1.278 84 A HN 0.114 nan 8.150 nan 0.000 0.414 85 I N 0.404 120.897 120.570 -0.127 0.000 2.608 85 I HA 0.546 4.716 4.170 0.000 0.000 0.295 85 I C -0.955 175.106 176.117 -0.094 0.000 1.049 85 I CA -1.045 60.165 61.300 -0.151 0.000 1.063 85 I CB 2.298 40.262 38.000 -0.060 0.000 1.248 85 I HN 0.342 nan 8.210 nan 0.000 0.424 86 V N 6.046 125.905 119.914 -0.091 0.000 2.448 86 V HA 0.426 4.546 4.120 0.000 0.000 0.295 86 V C -0.624 175.485 176.094 0.025 0.000 1.025 86 V CA -0.646 61.631 62.300 -0.037 0.000 0.859 86 V CB 1.880 33.675 31.823 -0.047 0.000 0.988 86 V HN 0.410 nan 8.190 nan 0.000 0.431 87 L N 5.054 126.328 121.223 0.084 0.000 2.313 87 L HA 0.881 5.221 4.340 0.000 0.000 0.283 87 L C -0.209 176.813 176.870 0.255 0.000 1.013 87 L CA 0.766 55.688 54.840 0.136 0.000 0.816 87 L CB 1.864 44.015 42.059 0.154 0.000 1.236 87 L HN 0.765 nan 8.230 nan 0.000 0.419 88 T N 2.370 117.019 114.554 0.159 0.000 2.841 88 T HA 0.827 5.177 4.350 0.000 0.000 0.296 88 T C -0.181 174.537 174.700 0.030 0.000 1.166 88 T CA 0.045 62.279 62.100 0.222 0.000 1.007 88 T CB 1.382 70.354 68.868 0.173 0.000 1.253 88 T HN 0.833 nan 8.240 nan 0.000 0.511 89 G N 0.249 109.103 108.800 0.089 0.000 3.247 89 G HA2 0.714 4.674 3.960 0.000 0.000 0.163 89 G HA3 0.714 4.674 3.960 0.000 0.000 0.163 89 G C 0.357 175.279 174.900 0.037 0.000 1.206 89 G CA -0.001 45.081 45.100 -0.030 0.000 0.918 89 G HN 0.974 nan 8.290 nan 0.000 0.625 90 G N -1.560 107.265 108.800 0.043 0.000 2.642 90 G HA2 0.420 4.380 3.960 0.000 0.000 0.291 90 G HA3 0.420 4.380 3.960 0.000 0.000 0.291 90 G C 0.563 175.498 174.900 0.058 0.000 1.345 90 G CA 0.467 45.594 45.100 0.046 0.000 1.043 90 G HN 0.555 nan 8.290 nan 0.000 0.528 91 E N -0.919 119.306 120.200 0.042 0.000 2.208 91 E HA -0.067 4.283 4.350 0.000 0.000 0.193 91 E C 1.901 178.509 176.600 0.014 0.000 0.988 91 E CA 0.989 57.408 56.400 0.031 0.000 0.828 91 E CB 0.030 29.743 29.700 0.022 0.000 0.763 91 E HN 0.456 nan 8.360 nan 0.000 0.478 92 K N -0.397 120.020 120.400 0.028 0.000 2.308 92 K HA 0.189 4.509 4.320 0.000 0.000 0.197 92 K C -0.558 176.084 176.600 0.070 0.000 1.049 92 K CA 0.678 56.978 56.287 0.022 0.000 0.991 92 K CB 0.672 33.206 32.500 0.056 0.000 0.836 92 K HN 0.087 nan 8.250 nan 0.000 0.500 93 A N 0.399 123.283 122.820 0.107 0.000 2.456 93 A HA 0.295 4.615 4.320 0.000 0.000 0.288 93 A C -0.359 177.320 177.584 0.159 0.000 1.042 93 A CA -0.724 51.414 52.037 0.169 0.000 0.738 93 A CB 0.312 19.432 19.000 0.201 0.000 1.266 93 A HN 0.214 nan 8.150 nan 0.000 0.407 94 F N 3.004 122.962 119.950 0.013 0.000 2.051 94 F HA 0.338 4.865 4.527 0.000 0.000 0.296 94 F C 0.889 176.699 175.800 0.017 0.000 1.122 94 F CA 2.044 60.048 58.000 0.007 0.000 1.201 94 F CB 0.173 39.166 39.000 -0.012 0.000 0.978 94 F HN 1.098 nan 8.300 nan 0.000 0.472 95 A N -1.326 121.593 122.820 0.165 0.000 2.573 95 A HA 0.625 4.945 4.320 0.000 0.000 0.299 95 A C -0.100 177.558 177.584 0.123 0.000 1.060 95 A CA -0.191 51.871 52.037 0.042 0.000 0.736 95 A CB -0.021 18.937 19.000 -0.069 0.000 1.280 95 A HN 0.612 nan 8.150 nan 0.000 0.401 96 A N 0.803 123.659 122.820 0.059 0.000 2.275 96 A HA 0.626 4.946 4.320 0.000 0.000 0.212 96 A C 1.282 178.887 177.584 0.036 0.000 1.201 96 A CA 1.420 53.472 52.037 0.024 0.000 0.843 96 A CB -0.404 18.563 19.000 -0.055 0.000 0.873 96 A HN 2.828 nan 8.150 nan 0.000 0.492 97 G N -2.206 106.642 108.800 0.081 0.000 2.369 97 G HA2 0.521 4.481 3.960 0.000 0.000 0.295 97 G HA3 0.521 4.481 3.960 0.000 0.000 0.295 97 G C -0.167 174.848 174.900 0.191 0.000 1.298 97 G CA -0.326 44.851 45.100 0.128 0.000 0.940 97 G HN 1.255 nan 8.290 nan 0.000 0.536 98 A N -0.355 122.624 122.820 0.265 0.000 2.448 98 A HA 0.481 4.801 4.320 0.000 0.000 0.239 98 A C 0.468 178.134 177.584 0.138 0.000 1.080 98 A CA 0.675 52.907 52.037 0.326 0.000 0.779 98 A CB 0.210 19.299 19.000 0.148 0.000 1.026 98 A HN 0.779 nan 8.150 nan 0.000 0.499 99 D N 1.149 121.619 120.400 0.117 0.000 2.344 99 D HA 0.180 4.820 4.640 0.000 0.000 0.253 99 D C 1.117 177.432 176.300 0.025 0.000 1.255 99 D CA 0.068 54.094 54.000 0.044 0.000 0.894 99 D CB 0.288 41.099 40.800 0.018 0.000 1.067 99 D HN 0.402 nan 8.370 nan 0.000 0.492 100 I N 3.749 124.325 120.570 0.011 0.000 2.286 100 I HA -0.286 3.884 4.170 0.000 0.000 0.248 100 I C 2.336 178.452 176.117 -0.001 0.000 1.115 100 I CA 0.911 62.211 61.300 -0.001 0.000 1.392 100 I CB -0.030 37.965 38.000 -0.008 0.000 1.065 100 I HN 0.307 nan 8.210 nan 0.000 0.418 101 K N 0.834 121.235 120.400 0.001 0.000 2.103 101 K HA -0.199 4.121 4.320 0.000 0.000 0.207 101 K C 1.901 178.503 176.600 0.003 0.000 1.048 101 K CA 1.499 57.787 56.287 0.002 0.000 0.930 101 K CB -0.253 32.249 32.500 0.003 0.000 0.716 101 K HN 0.452 nan 8.250 nan 0.000 0.444 102 E N 0.435 120.638 120.200 0.006 0.000 2.208 102 E HA -0.064 4.286 4.350 0.000 0.000 0.193 102 E C 1.945 178.545 176.600 0.001 0.000 0.988 102 E CA 0.796 57.200 56.400 0.006 0.000 0.828 102 E CB 0.024 29.732 29.700 0.013 0.000 0.763 102 E HN 0.310 nan 8.360 nan 0.000 0.478 103 M N 0.441 120.039 119.600 -0.003 0.000 2.447 103 M HA -0.089 4.391 4.480 0.000 0.000 0.264 103 M C 2.336 178.630 176.300 -0.011 0.000 1.095 103 M CA 0.628 55.919 55.300 -0.014 0.000 1.125 103 M CB 0.025 32.610 32.600 -0.026 0.000 1.389 103 M HN 0.100 nan 8.290 nan 0.000 0.459 104 Q N 1.342 121.139 119.800 -0.006 0.000 2.047 104 Q HA -0.232 4.108 4.340 0.000 0.000 0.211 104 Q C 0.864 176.864 176.000 0.000 0.000 1.005 104 Q CA 1.746 57.547 55.803 -0.003 0.000 0.866 104 Q CB -0.019 28.718 28.738 -0.001 0.000 0.938 104 Q HN 0.500 nan 8.270 nan 0.000 0.414 105 N N 0.416 119.117 118.700 0.001 0.000 2.322 105 N HA 0.024 4.764 4.740 0.000 0.000 0.194 105 N C -0.300 175.213 175.510 0.005 0.000 1.126 105 N CA 0.181 53.234 53.050 0.004 0.000 0.845 105 N CB 0.180 38.670 38.487 0.004 0.000 0.976 105 N HN 0.092 nan 8.380 nan 0.000 0.475 106 R N 1.085 121.585 120.500 -0.000 0.000 2.694 106 R HA 0.131 4.471 4.340 0.000 0.000 0.268 106 R C 1.061 177.370 176.300 0.016 0.000 1.061 106 R CA 0.203 56.301 56.100 -0.002 0.000 1.133 106 R CB -0.009 30.281 30.300 -0.017 0.000 1.020 106 R HN 0.172 nan 8.270 nan 0.000 0.475 107 T N -2.436 112.132 114.554 0.024 0.000 2.938 107 T HA 0.270 4.620 4.350 0.000 0.000 0.285 107 T C 1.078 175.832 174.700 0.091 0.000 1.028 107 T CA -0.805 61.334 62.100 0.066 0.000 1.005 107 T CB 0.680 69.588 68.868 0.067 0.000 1.157 107 T HN 0.410 nan 8.240 nan 0.000 0.550 108 F N 1.563 121.526 119.950 0.022 0.000 2.095 108 F HA -0.078 4.449 4.527 0.000 0.000 0.298 108 F C 2.433 178.281 175.800 0.080 0.000 1.104 108 F CA 1.704 59.732 58.000 0.047 0.000 1.232 108 F CB -0.698 38.328 39.000 0.044 0.000 0.987 108 F HN 0.582 nan 8.300 nan 0.000 0.475 109 Q N 0.291 120.071 119.800 -0.034 0.000 2.167 109 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 109 Q C 1.845 177.783 176.000 -0.104 0.000 0.970 109 Q CA 1.563 57.301 55.803 -0.107 0.000 0.855 109 Q CB -0.442 28.316 28.738 0.034 0.000 0.911 109 Q HN 0.393 nan 8.270 nan 0.000 0.438 110 D N -0.706 119.652 120.400 -0.071 0.000 2.144 110 D HA -0.129 4.511 4.640 0.000 0.000 0.199 110 D C 1.591 177.817 176.300 -0.123 0.000 0.984 110 D CA 1.092 55.050 54.000 -0.070 0.000 0.834 110 D CB -0.129 40.643 40.800 -0.046 0.000 0.955 110 D HN 0.370 nan 8.370 nan 0.000 0.465 111 C N -0.346 118.843 119.300 -0.185 0.000 2.467 111 C HA -0.011 4.449 4.460 0.000 0.000 0.279 111 C C 2.342 177.121 174.990 -0.352 0.000 1.347 111 C CA -0.572 58.297 59.018 -0.248 0.000 1.748 111 C CB -1.320 26.264 27.740 -0.260 0.000 1.977 111 C HN 0.220 nan 8.230 nan 0.000 0.501 112 Y N 3.153 123.233 120.300 -0.367 0.000 2.122 112 Y HA -0.247 4.303 4.550 0.000 0.000 0.249 112 Y C 3.090 178.882 175.900 -0.180 0.000 1.070 112 Y CA 2.693 60.607 58.100 -0.310 0.000 1.059 112 Y CB -0.678 37.555 38.460 -0.378 0.000 0.988 112 Y HN 0.354 nan 8.280 nan 0.000 0.480 113 S N -0.096 115.613 115.700 0.014 0.000 2.365 113 S HA -0.141 4.329 4.470 0.000 0.000 0.225 113 S C 1.578 176.142 174.600 -0.059 0.000 1.039 113 S CA 0.705 58.900 58.200 -0.009 0.000 1.033 113 S CB -1.760 61.440 63.200 0.001 0.000 0.887 113 S HN 0.519 nan 8.310 nan 0.000 0.447 118 S N -0.650 115.088 115.700 0.064 0.000 3.113 118 S HA 0.175 4.645 4.470 0.000 0.000 0.265 118 S C 0.733 175.343 174.600 0.017 0.000 1.079 118 S CA -0.080 58.065 58.200 -0.092 0.000 0.892 118 S CB 0.313 63.308 63.200 -0.342 0.000 0.880 118 S HN 0.773 nan 8.310 nan 0.000 0.444 119 H N -0.319 118.847 119.070 0.161 0.000 2.568 119 H HA 0.297 4.853 4.556 0.000 0.000 0.302 119 H C 0.264 175.661 175.328 0.115 0.000 1.065 119 H CA -0.593 55.511 56.048 0.092 0.000 1.140 119 H CB -0.516 29.242 29.762 -0.006 0.000 1.474 119 H HN 0.464 nan 8.280 nan 0.000 0.545 120 W N 1.611 122.959 121.300 0.081 0.000 2.465 120 W HA -0.100 4.560 4.660 0.000 0.000 0.268 120 W C 0.824 177.385 176.519 0.070 0.000 1.242 120 W CA 1.342 58.718 57.345 0.052 0.000 1.248 120 W CB 0.395 29.860 29.460 0.009 0.000 1.118 120 W HN 0.309 nan 8.180 nan 0.000 0.587 121 D N -3.100 117.468 120.400 0.280 0.000 2.593 121 D HA -0.053 4.587 4.640 0.000 0.000 0.241 121 D C 1.504 177.893 176.300 0.148 0.000 1.257 121 D CA -0.104 54.010 54.000 0.191 0.000 0.828 121 D CB -1.514 39.382 40.800 0.160 0.000 1.049 121 D HN 0.238 nan 8.370 nan 0.000 0.490 122 H N 0.678 119.786 119.070 0.064 0.000 2.390 122 H HA -0.120 4.436 4.556 0.000 0.000 0.298 122 H C 1.820 177.160 175.328 0.019 0.000 1.106 122 H CA 1.270 57.335 56.048 0.028 0.000 1.297 122 H CB 0.273 30.030 29.762 -0.009 0.000 1.375 122 H HN 0.291 nan 8.280 nan 0.000 0.509 123 I N 1.387 121.958 120.570 0.001 0.000 2.315 123 I HA -0.277 3.893 4.170 0.000 0.000 0.251 123 I C 2.282 178.359 176.117 -0.066 0.000 1.125 123 I CA 1.968 63.243 61.300 -0.041 0.000 1.392 123 I CB -0.146 37.864 38.000 0.017 0.000 1.065 123 I HN 0.381 nan 8.210 nan 0.000 0.424 124 T N -2.445 112.086 114.554 -0.039 0.000 3.118 124 T HA -0.023 4.327 4.350 0.000 0.000 0.260 124 T C 1.638 176.303 174.700 -0.058 0.000 1.139 124 T CA 0.376 62.461 62.100 -0.025 0.000 1.085 124 T CB -0.345 68.530 68.868 0.011 0.000 0.934 124 T HN 0.437 nan 8.240 nan 0.000 0.518 125 R N 0.288 120.704 120.500 -0.140 0.000 2.362 125 R HA 0.317 4.657 4.340 0.000 0.000 0.227 125 R C -0.065 176.132 176.300 -0.172 0.000 0.905 125 R CA -0.346 55.663 56.100 -0.151 0.000 1.067 125 R CB 0.199 30.389 30.300 -0.184 0.000 1.078 125 R HN 0.361 nan 8.270 nan 0.000 0.516 126 I N 2.172 122.639 120.570 -0.171 0.000 2.588 126 I HA -0.046 4.124 4.170 0.000 0.000 0.283 126 I C 1.310 177.399 176.117 -0.047 0.000 1.119 126 I CA 0.351 61.592 61.300 -0.099 0.000 1.419 126 I CB 0.896 38.855 38.000 -0.069 0.000 1.394 126 I HN -0.041 nan 8.210 nan 0.000 0.562 127 K N 4.696 125.080 120.400 -0.026 0.000 2.186 127 K HA 0.058 4.378 4.320 0.000 0.000 0.202 127 K C 0.513 177.106 176.600 -0.012 0.000 1.052 127 K CA 0.545 56.823 56.287 -0.015 0.000 0.965 127 K CB 0.071 32.566 32.500 -0.008 0.000 0.746 127 K HN 0.474 nan 8.250 nan 0.000 0.457 128 K N 1.887 122.282 120.400 -0.008 0.000 2.295 128 K HA 0.130 4.450 4.320 0.000 0.000 0.270 128 K C -2.491 174.099 176.600 -0.016 0.000 1.011 128 K CA -1.729 54.551 56.287 -0.012 0.000 0.953 128 K CB 0.178 32.675 32.500 -0.004 0.000 0.956 128 K HN -0.148 nan 8.250 nan 0.000 0.477 129 P HA 0.047 nan 4.420 nan 0.000 0.271 129 P C -1.097 176.183 177.300 -0.034 0.000 1.218 129 P CA -0.271 62.811 63.100 -0.029 0.000 0.780 129 P CB 0.714 32.391 31.700 -0.038 0.000 0.901 130 V N 4.513 124.411 119.914 -0.027 0.000 2.588 130 V HA 0.425 4.545 4.120 0.000 0.000 0.304 130 V C 0.036 176.108 176.094 -0.036 0.000 1.042 130 V CA -0.439 61.848 62.300 -0.021 0.000 0.877 130 V CB 1.714 33.542 31.823 0.009 0.000 0.996 130 V HN 0.390 nan 8.190 nan 0.000 0.425 131 I N 3.698 124.233 120.570 -0.057 0.000 2.406 131 I HA 0.677 4.847 4.170 0.000 0.000 0.290 131 I C 0.430 176.527 176.117 -0.033 0.000 0.999 131 I CA -0.586 60.650 61.300 -0.106 0.000 1.124 131 I CB 1.899 39.768 38.000 -0.217 0.000 1.289 131 I HN 0.700 nan 8.210 nan 0.000 0.441 132 A N 5.226 128.041 122.820 -0.009 0.000 2.328 132 A HA 0.772 5.092 4.320 0.000 0.000 0.284 132 A C 0.037 177.637 177.584 0.026 0.000 1.160 132 A CA -0.397 51.674 52.037 0.056 0.000 0.818 132 A CB 0.645 19.614 19.000 -0.051 0.000 1.087 132 A HN 0.800 nan 8.150 nan 0.000 0.504 133 A N 3.012 125.903 122.820 0.118 0.000 2.316 133 A HA 0.564 4.884 4.320 0.000 0.000 0.324 133 A C -0.549 177.107 177.584 0.121 0.000 1.375 133 A CA -0.367 51.752 52.037 0.138 0.000 0.882 133 A CB 0.239 19.328 19.000 0.147 0.000 1.152 133 A HN 0.851 nan 8.150 nan 0.000 0.512 134 V N 4.493 124.411 119.914 0.007 0.000 2.333 134 V HA 0.232 4.352 4.120 0.000 0.000 0.274 134 V C -0.149 175.941 176.094 -0.007 0.000 1.028 134 V CA -0.678 61.543 62.300 -0.132 0.000 0.851 134 V CB 0.799 32.429 31.823 -0.322 0.000 1.000 134 V HN 0.834 nan 8.190 nan 0.000 0.456 135 N N 3.145 121.878 118.700 0.055 0.000 2.456 135 N HA 0.654 5.394 4.740 0.000 0.000 0.296 135 N C 0.610 176.095 175.510 -0.041 0.000 1.102 135 N CA 0.954 54.012 53.050 0.014 0.000 0.924 135 N CB 2.015 40.531 38.487 0.047 0.000 1.186 135 N HN 0.907 nan 8.380 nan 0.000 0.492 136 G N 0.879 109.605 108.800 -0.123 0.000 2.564 136 G HA2 -0.309 3.651 3.960 0.000 0.000 0.273 136 G HA3 -0.309 3.651 3.960 0.000 0.000 0.273 136 G C -0.775 173.974 174.900 -0.253 0.000 1.242 136 G CA -0.041 44.925 45.100 -0.224 0.000 0.951 136 G HN 0.509 nan 8.290 nan 0.000 0.564 137 Y N 1.166 121.425 120.300 -0.068 0.000 2.442 137 Y HA 0.458 5.008 4.550 0.000 0.000 0.330 137 Y C 1.057 176.910 175.900 -0.079 0.000 1.129 137 Y CA 0.474 58.518 58.100 -0.093 0.000 1.365 137 Y CB 1.207 39.651 38.460 -0.027 0.000 1.233 137 Y HN 1.028 nan 8.280 nan 0.000 0.529 138 A N 6.183 128.982 122.820 -0.035 0.000 2.483 138 A HA 0.712 5.032 4.320 0.000 0.000 0.308 138 A C -1.187 176.451 177.584 0.090 0.000 1.291 138 A CA -0.561 51.497 52.037 0.036 0.000 0.774 138 A CB -0.084 18.764 19.000 -0.253 0.000 1.134 138 A HN 0.750 nan 8.150 nan 0.000 0.471 139 L N 1.928 123.237 121.223 0.143 0.000 2.370 139 L HA 0.788 5.128 4.340 0.000 0.000 0.266 139 L C 1.127 178.069 176.870 0.120 0.000 1.002 139 L CA -0.121 54.786 54.840 0.112 0.000 0.818 139 L CB 1.941 44.031 42.059 0.050 0.000 1.325 139 L HN 1.090 nan 8.230 nan 0.000 0.418 140 G N 1.667 110.529 108.800 0.104 0.000 2.583 140 G HA2 -0.314 3.646 3.960 0.000 0.000 0.292 140 G HA3 -0.314 3.646 3.960 0.000 0.000 0.292 140 G C 0.874 175.854 174.900 0.134 0.000 1.203 140 G CA 0.369 45.519 45.100 0.083 0.000 0.987 140 G HN 1.039 nan 8.290 nan 0.000 0.554 141 G N 0.361 109.257 108.800 0.161 0.000 2.485 141 G HA2 0.144 4.104 3.960 0.000 0.000 0.221 141 G HA3 0.144 4.104 3.960 0.000 0.000 0.221 141 G C 1.820 176.951 174.900 0.385 0.000 1.115 141 G CA 2.152 47.464 45.100 0.354 0.000 0.751 141 G HN 1.821 nan 8.290 nan 0.000 0.567 142 G N -0.393 108.577 108.800 0.285 0.000 2.403 142 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 142 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 142 G C 1.900 177.037 174.900 0.396 0.000 1.154 142 G CA 1.182 46.481 45.100 0.332 0.000 0.784 142 G HN 0.486 nan 8.290 nan 0.000 0.538 143 C N 0.538 120.007 119.300 0.281 0.000 2.440 143 C HA 0.058 4.518 4.460 0.000 0.000 0.278 143 C C 2.733 177.864 174.990 0.234 0.000 1.295 143 C CA 1.397 60.580 59.018 0.274 0.000 1.738 143 C CB -0.794 27.093 27.740 0.246 0.000 1.987 143 C HN 0.598 nan 8.230 nan 0.000 0.492 144 E N -0.020 120.314 120.200 0.224 0.000 2.106 144 E HA -0.191 4.159 4.350 0.000 0.000 0.192 144 E C 1.934 178.668 176.600 0.223 0.000 0.984 144 E CA 1.153 57.668 56.400 0.192 0.000 0.806 144 E CB -0.273 29.542 29.700 0.191 0.000 0.750 144 E HN 0.583 nan 8.360 nan 0.000 0.458 145 L N 0.954 122.357 121.223 0.300 0.000 2.046 145 L HA -0.095 4.245 4.340 0.000 0.000 0.208 145 L C 2.166 179.219 176.870 0.305 0.000 1.077 145 L CA 1.928 56.939 54.840 0.285 0.000 0.747 145 L CB -0.592 41.627 42.059 0.267 0.000 0.896 145 L HN 0.028 nan 8.230 nan 0.000 0.432 146 A N -0.707 122.313 122.820 0.334 0.000 1.902 146 A HA -0.218 4.102 4.320 0.000 0.000 0.217 146 A C 2.274 179.897 177.584 0.065 0.000 1.181 146 A CA 2.079 54.176 52.037 0.100 0.000 0.623 146 A CB -0.560 18.341 19.000 -0.164 0.000 0.818 146 A HN 0.534 nan 8.150 nan 0.000 0.443 147 M N -1.374 118.268 119.600 0.070 0.000 2.296 147 M HA -0.036 4.444 4.480 0.000 0.000 0.265 147 M C 2.149 178.449 176.300 0.001 0.000 1.064 147 M CA 1.156 56.459 55.300 0.005 0.000 1.109 147 M CB -0.341 32.254 32.600 -0.009 0.000 1.396 147 M HN 0.412 nan 8.290 nan 0.000 0.430 148 M N -0.652 118.976 119.600 0.047 0.000 2.394 148 M HA -0.083 4.397 4.480 0.000 0.000 0.264 148 M C 0.882 177.202 176.300 0.033 0.000 1.073 148 M CA 0.261 55.584 55.300 0.038 0.000 1.111 148 M CB -0.346 32.299 32.600 0.076 0.000 1.401 148 M HN 0.277 nan 8.290 nan 0.000 0.448 149 C N 1.235 120.563 119.300 0.046 0.000 2.705 149 C HA -0.024 4.436 4.460 0.000 0.000 0.365 149 C C 1.783 176.777 174.990 0.007 0.000 1.353 149 C CA -0.777 58.260 59.018 0.031 0.000 2.339 149 C CB 0.251 28.017 27.740 0.043 0.000 2.576 149 C HN 0.501 nan 8.230 nan 0.000 0.716 150 D N 0.069 120.468 120.400 -0.001 0.000 2.162 150 D HA 0.121 4.761 4.640 0.000 0.000 0.203 150 D C 0.269 176.566 176.300 -0.004 0.000 0.967 150 D CA 1.458 55.459 54.000 0.003 0.000 0.840 150 D CB 0.212 41.011 40.800 -0.002 0.000 0.972 150 D HN 0.483 nan 8.370 nan 0.000 0.482 151 I N 0.726 121.278 120.570 -0.030 0.000 2.619 151 I HA 0.297 4.467 4.170 0.000 0.000 0.292 151 I C -0.856 175.231 176.117 -0.049 0.000 1.100 151 I CA -0.648 60.627 61.300 -0.042 0.000 1.043 151 I CB 3.038 40.975 38.000 -0.105 0.000 1.239 151 I HN -0.322 nan 8.210 nan 0.000 0.420 152 I N 5.490 126.068 120.570 0.014 0.000 2.389 152 I HA 0.357 4.527 4.170 0.000 0.000 0.288 152 I C -1.245 175.035 176.117 0.272 0.000 0.999 152 I CA -0.781 60.553 61.300 0.057 0.000 1.129 152 I CB 1.367 39.368 38.000 0.002 0.000 1.288 152 I HN 0.321 nan 8.210 nan 0.000 0.444 153 Y N 4.235 124.572 120.300 0.062 0.000 2.342 153 Y HA 0.693 5.243 4.550 0.000 0.000 0.334 153 Y C 0.364 176.340 175.900 0.127 0.000 1.067 153 Y CA -1.577 56.597 58.100 0.124 0.000 1.128 153 Y CB 1.979 40.565 38.460 0.210 0.000 1.200 153 Y HN 0.560 nan 8.280 nan 0.000 0.464 154 A N 2.065 125.034 122.820 0.248 0.000 2.342 154 A HA 0.744 5.064 4.320 0.000 0.000 0.323 154 A C 0.298 177.967 177.584 0.141 0.000 1.125 154 A CA -0.329 51.831 52.037 0.204 0.000 0.785 154 A CB 0.690 19.850 19.000 0.266 0.000 1.221 154 A HN 0.853 nan 8.150 nan 0.000 0.463 155 G N 0.175 109.042 108.800 0.111 0.000 2.594 155 G HA2 0.357 4.317 3.960 0.000 0.000 0.243 155 G HA3 0.357 4.317 3.960 0.000 0.000 0.243 155 G C 0.447 175.370 174.900 0.038 0.000 1.229 155 G CA -0.027 45.123 45.100 0.082 0.000 0.843 155 G HN 0.877 nan 8.290 nan 0.000 0.578 156 E N -0.163 120.053 120.200 0.026 0.000 2.171 156 E HA -0.116 4.234 4.350 0.000 0.000 0.197 156 E C 1.521 178.112 176.600 -0.015 0.000 0.997 156 E CA 1.046 57.447 56.400 0.001 0.000 0.810 156 E CB 0.124 29.824 29.700 -0.000 0.000 0.738 156 E HN 0.341 nan 8.360 nan 0.000 0.467 157 K N -0.181 120.200 120.400 -0.032 0.000 2.498 157 K HA 0.272 4.592 4.320 0.000 0.000 0.207 157 K C -0.229 176.300 176.600 -0.118 0.000 1.033 157 K CA -0.142 56.104 56.287 -0.069 0.000 1.138 157 K CB 1.170 33.621 32.500 -0.081 0.000 0.860 157 K HN -0.003 nan 8.250 nan 0.000 0.490 158 A N 1.442 124.205 122.820 -0.096 0.000 2.366 158 A HA 0.210 4.530 4.320 0.000 0.000 0.249 158 A C -0.198 177.263 177.584 -0.205 0.000 1.084 158 A CA 0.160 52.081 52.037 -0.194 0.000 0.794 158 A CB 0.411 19.303 19.000 -0.181 0.000 1.034 158 A HN 0.294 nan 8.150 nan 0.000 0.491 159 Q N -0.288 119.302 119.800 -0.350 0.000 2.315 159 Q HA 0.559 4.899 4.340 0.000 0.000 0.273 159 Q C -1.895 173.908 176.000 -0.328 0.000 1.053 159 Q CA -0.199 55.492 55.803 -0.186 0.000 0.817 159 Q CB 2.314 31.008 28.738 -0.074 0.000 1.326 159 Q HN 0.644 nan 8.270 nan 0.000 0.423 160 F N 0.136 120.115 119.950 0.049 0.000 2.508 160 F HA 0.879 5.406 4.527 0.000 0.000 0.325 160 F C 0.743 176.579 175.800 0.060 0.000 1.090 160 F CA -0.435 57.595 58.000 0.050 0.000 0.945 160 F CB 2.419 41.426 39.000 0.011 0.000 1.156 160 F HN 0.596 nan 8.300 nan 0.000 0.463 161 G N 1.182 110.115 108.800 0.221 0.000 2.523 161 G HA2 0.482 4.442 3.960 0.000 0.000 0.291 161 G HA3 0.482 4.442 3.960 0.000 0.000 0.291 161 G C -2.126 172.842 174.900 0.114 0.000 1.450 161 G CA -0.789 44.398 45.100 0.146 0.000 0.790 161 G HN 0.280 nan 8.290 nan 0.000 0.496 162 Q N 0.713 120.559 119.800 0.077 0.000 2.798 162 Q HA 0.275 4.615 4.340 0.000 0.000 0.250 162 Q C -2.226 173.792 176.000 0.031 0.000 1.006 162 Q CA -1.601 54.234 55.803 0.052 0.000 0.759 162 Q CB 2.578 31.341 28.738 0.041 0.000 1.201 162 Q HN 0.448 nan 8.270 nan 0.000 0.486 163 P HA 0.078 nan 4.420 nan 0.000 0.256 163 P C 0.406 177.705 177.300 -0.001 0.000 1.384 163 P CA 0.117 63.222 63.100 0.009 0.000 0.879 163 P CB 0.644 32.343 31.700 -0.001 0.000 1.403 164 E N 0.348 120.547 120.200 -0.002 0.000 2.130 164 E HA -0.195 4.155 4.350 0.000 0.000 0.196 164 E C 1.696 178.288 176.600 -0.013 0.000 0.998 164 E CA 1.067 57.459 56.400 -0.014 0.000 0.806 164 E CB -0.952 28.735 29.700 -0.023 0.000 0.738 164 E HN 0.220 nan 8.360 nan 0.000 0.459 165 I N 0.140 120.706 120.570 -0.007 0.000 2.454 165 I HA -0.176 3.994 4.170 0.000 0.000 0.254 165 I C 1.446 177.560 176.117 -0.006 0.000 1.156 165 I CA 1.111 62.407 61.300 -0.006 0.000 1.433 165 I CB 0.086 38.085 38.000 -0.002 0.000 1.082 165 I HN 0.077 nan 8.210 nan 0.000 0.432 166 L N -0.451 120.768 121.223 -0.006 0.000 2.478 166 L HA -0.040 4.300 4.340 0.000 0.000 0.223 166 L C 1.568 178.432 176.870 -0.010 0.000 1.140 166 L CA 0.555 55.391 54.840 -0.007 0.000 0.842 166 L CB -0.433 41.622 42.059 -0.007 0.000 0.953 166 L HN 0.221 nan 8.230 nan 0.000 0.452 167 L N -0.530 120.686 121.223 -0.012 0.000 2.667 167 L HA 0.341 4.681 4.340 0.000 0.000 0.232 167 L C 1.255 178.118 176.870 -0.012 0.000 1.138 167 L CA 0.152 54.984 54.840 -0.013 0.000 0.921 167 L CB -0.037 42.011 42.059 -0.017 0.000 1.180 167 L HN 0.314 nan 8.230 nan 0.000 0.487 168 G N 0.638 109.432 108.800 -0.010 0.000 2.176 168 G HA2 -0.272 3.688 3.960 0.000 0.000 0.252 168 G HA3 -0.272 3.688 3.960 0.000 0.000 0.252 168 G C 0.169 175.062 174.900 -0.011 0.000 1.024 168 G CA 0.657 45.752 45.100 -0.009 0.000 0.755 168 G HN 0.355 nan 8.290 nan 0.000 0.507 169 T N -0.924 113.621 114.554 -0.015 0.000 2.716 169 T HA 0.774 5.124 4.350 0.000 0.000 0.286 169 T C 0.178 174.865 174.700 -0.022 0.000 1.052 169 T CA -0.114 61.974 62.100 -0.020 0.000 1.024 169 T CB 1.458 70.308 68.868 -0.030 0.000 1.349 169 T HN 1.187 nan 8.240 nan 0.000 0.525 170 I N -0.554 119.999 120.570 -0.029 0.000 3.023 170 I HA 0.784 4.954 4.170 0.000 0.000 0.312 170 I C -2.755 173.335 176.117 -0.046 0.000 1.056 170 I CA -3.177 58.106 61.300 -0.029 0.000 1.033 170 I CB 1.631 39.618 38.000 -0.021 0.000 1.233 170 I HN 0.345 nan 8.210 nan 0.000 0.462 171 P HA 0.162 nan 4.420 nan 0.000 0.265 171 P C 0.228 177.479 177.300 -0.082 0.000 1.193 171 P CA 0.085 63.153 63.100 -0.054 0.000 0.765 171 P CB 0.641 32.325 31.700 -0.026 0.000 0.823 172 G N 1.495 110.212 108.800 -0.138 0.000 3.596 172 G HA2 0.392 4.352 3.960 0.000 0.000 0.274 172 G HA3 0.392 4.352 3.960 0.000 0.000 0.274 172 G C 0.390 175.176 174.900 -0.191 0.000 1.007 172 G CA 0.122 45.119 45.100 -0.171 0.000 0.825 172 G HN 0.601 nan 8.290 nan 0.000 0.508 173 A N -0.349 122.390 122.820 -0.135 0.000 2.806 173 A HA 0.604 4.924 4.320 0.000 0.000 0.266 173 A C 1.211 178.804 177.584 0.014 0.000 0.926 173 A CA 0.578 52.584 52.037 -0.052 0.000 1.068 173 A CB -0.315 18.679 19.000 -0.010 0.000 1.189 173 A HN 1.435 nan 8.150 nan 0.000 0.481 174 G N -1.283 107.510 108.800 -0.012 0.000 2.179 174 G HA2 -0.118 3.842 3.960 0.000 0.000 0.220 174 G HA3 -0.118 3.842 3.960 0.000 0.000 0.220 174 G C 1.269 176.161 174.900 -0.013 0.000 0.990 174 G CA 0.481 45.574 45.100 -0.011 0.000 0.646 174 G HN 1.477 nan 8.290 nan 0.000 0.517 175 G N 0.308 109.105 108.800 -0.005 0.000 2.470 175 G HA2 0.129 4.089 3.960 0.000 0.000 0.220 175 G HA3 0.129 4.089 3.960 0.000 0.000 0.220 175 G C 1.654 176.549 174.900 -0.009 0.000 1.121 175 G CA 2.312 47.414 45.100 0.003 0.000 0.766 175 G HN 1.463 nan 8.290 nan 0.000 0.553 176 T N -3.513 111.030 114.554 -0.017 0.000 3.060 176 T HA 0.228 4.578 4.350 0.000 0.000 0.249 176 T C 1.887 176.573 174.700 -0.023 0.000 1.079 176 T CA 0.302 62.392 62.100 -0.016 0.000 1.013 176 T CB 0.402 69.262 68.868 -0.013 0.000 0.975 176 T HN 0.129 nan 8.240 nan 0.000 0.518 177 Q N 1.132 120.911 119.800 -0.034 0.000 2.499 177 Q HA 0.339 4.679 4.340 0.000 0.000 0.213 177 Q C 2.420 178.366 176.000 -0.089 0.000 0.929 177 Q CA 0.509 56.283 55.803 -0.048 0.000 0.904 177 Q CB 0.016 28.726 28.738 -0.045 0.000 1.052 177 Q HN 0.441 nan 8.270 nan 0.000 0.589 178 R N 0.497 120.932 120.500 -0.108 0.000 2.093 178 R HA -0.011 4.329 4.340 0.000 0.000 0.224 178 R C 2.320 178.542 176.300 -0.129 0.000 1.101 178 R CA 0.544 56.540 56.100 -0.174 0.000 0.979 178 R CB -0.266 29.942 30.300 -0.154 0.000 0.877 178 R HN 0.065 nan 8.270 nan 0.000 0.441 179 L N 0.902 122.079 121.223 -0.076 0.000 1.989 179 L HA -0.179 4.161 4.340 0.000 0.000 0.211 179 L C 1.905 178.743 176.870 -0.053 0.000 1.071 179 L CA 2.037 56.842 54.840 -0.059 0.000 0.749 179 L CB -0.800 41.243 42.059 -0.027 0.000 0.890 179 L HN 0.074 nan 8.230 nan 0.000 0.431 180 T N -0.595 113.934 114.554 -0.041 0.000 2.788 180 T HA -0.190 4.160 4.350 0.000 0.000 0.268 180 T C 1.992 176.680 174.700 -0.020 0.000 1.044 180 T CA 1.684 63.770 62.100 -0.024 0.000 1.139 180 T CB -0.257 68.602 68.868 -0.015 0.000 0.867 180 T HN 0.336 nan 8.240 nan 0.000 0.454 181 R N 0.716 121.194 120.500 -0.038 0.000 2.115 181 R HA 0.140 4.480 4.340 0.000 0.000 0.230 181 R C 2.704 179.009 176.300 0.008 0.000 1.111 181 R CA 1.069 57.168 56.100 -0.002 0.000 0.976 181 R CB -0.284 29.983 30.300 -0.056 0.000 0.870 181 R HN 0.366 nan 8.270 nan 0.000 0.445 182 A N 0.418 123.211 122.820 -0.045 0.000 1.874 182 A HA -0.062 4.258 4.320 0.000 0.000 0.214 182 A C 1.997 179.564 177.584 -0.028 0.000 1.189 182 A CA 1.461 53.475 52.037 -0.037 0.000 0.615 182 A CB -0.068 18.883 19.000 -0.082 0.000 0.830 182 A HN 0.230 nan 8.150 nan 0.000 0.443 183 V N -4.201 115.692 119.914 -0.035 0.000 3.528 183 V HA 0.578 4.698 4.120 0.000 0.000 0.294 183 V C 0.820 176.903 176.094 -0.017 0.000 1.404 183 V CA 0.289 62.569 62.300 -0.033 0.000 1.065 183 V CB -0.926 30.869 31.823 -0.046 0.000 0.904 183 V HN 1.750 nan 8.190 nan 0.000 0.435 184 G N 0.965 109.760 108.800 -0.008 0.000 2.712 184 G HA2 -0.214 3.746 3.960 0.000 0.000 0.686 184 G HA3 -0.214 3.746 3.960 0.000 0.000 0.686 184 G C 0.185 175.084 174.900 -0.003 0.000 1.321 184 G CA 0.188 45.287 45.100 -0.001 0.000 0.813 184 G HN 0.483 nan 8.290 nan 0.000 0.599 185 K N 0.018 120.418 120.400 0.001 0.000 2.032 185 K HA -0.083 4.237 4.320 0.000 0.000 0.209 185 K C 2.832 179.432 176.600 -0.000 0.000 1.048 185 K CA 2.288 58.576 56.287 0.001 0.000 0.927 185 K CB -0.358 32.144 32.500 0.003 0.000 0.712 185 K HN 0.553 nan 8.250 nan 0.000 0.441 186 S N 0.597 116.297 115.700 -0.000 0.000 2.348 186 S HA -0.153 4.317 4.470 0.000 0.000 0.221 186 S C 1.887 176.488 174.600 0.000 0.000 1.033 186 S CA 1.332 59.532 58.200 0.000 0.000 1.010 186 S CB -0.321 62.879 63.200 -0.000 0.000 0.891 186 S HN 0.361 nan 8.310 nan 0.000 0.442 187 L N 1.569 122.791 121.223 -0.002 0.000 2.093 187 L HA 0.181 4.521 4.340 0.000 0.000 0.208 187 L C 2.380 179.251 176.870 0.001 0.000 1.085 187 L CA 1.923 56.763 54.840 -0.001 0.000 0.755 187 L CB -1.079 40.977 42.059 -0.006 0.000 0.904 187 L HN 0.329 nan 8.230 nan 0.000 0.435 188 A N -0.965 121.854 122.820 -0.002 0.000 1.898 188 A HA -0.163 4.157 4.320 0.000 0.000 0.216 188 A C 2.208 179.793 177.584 0.003 0.000 1.181 188 A CA 1.804 53.840 52.037 -0.002 0.000 0.620 188 A CB -0.460 18.536 19.000 -0.007 0.000 0.819 188 A HN 0.429 nan 8.150 nan 0.000 0.442 189 M N -0.704 118.897 119.600 0.002 0.000 2.117 189 M HA -0.149 4.331 4.480 0.000 0.000 0.262 189 M C 2.091 178.395 176.300 0.006 0.000 1.065 189 M CA 1.903 57.205 55.300 0.003 0.000 1.114 189 M CB -1.150 31.451 32.600 0.002 0.000 1.361 189 M HN 0.700 nan 8.290 nan 0.000 0.408 190 E N 0.161 120.365 120.200 0.007 0.000 2.077 190 E HA -0.181 4.169 4.350 0.000 0.000 0.193 190 E C 2.031 178.640 176.600 0.014 0.000 0.989 190 E CA 1.212 57.617 56.400 0.010 0.000 0.800 190 E CB 0.047 29.753 29.700 0.010 0.000 0.746 190 E HN 0.435 nan 8.360 nan 0.000 0.452 191 M N -0.256 119.354 119.600 0.017 0.000 2.132 191 M HA -0.134 4.346 4.480 0.000 0.000 0.263 191 M C 2.235 178.548 176.300 0.022 0.000 1.065 191 M CA 0.977 56.293 55.300 0.026 0.000 1.122 191 M CB 0.156 32.775 32.600 0.032 0.000 1.365 191 M HN 0.066 nan 8.290 nan 0.000 0.411 192 V N 0.337 120.260 119.914 0.015 0.000 2.488 192 V HA -0.148 3.972 4.120 0.000 0.000 0.246 192 V C 2.048 178.146 176.094 0.007 0.000 1.046 192 V CA 1.258 63.565 62.300 0.011 0.000 1.053 192 V CB -0.355 31.471 31.823 0.005 0.000 0.679 192 V HN 0.452 nan 8.190 nan 0.000 0.458 193 L N 0.245 121.472 121.223 0.007 0.000 2.341 193 L HA -0.018 4.322 4.340 0.000 0.000 0.214 193 L C 2.450 179.323 176.870 0.006 0.000 1.115 193 L CA 1.587 56.430 54.840 0.005 0.000 0.820 193 L CB -0.656 41.405 42.059 0.004 0.000 0.944 193 L HN 0.542 nan 8.230 nan 0.000 0.452 194 T N -4.841 109.719 114.554 0.010 0.000 3.023 194 T HA 0.237 4.587 4.350 0.000 0.000 0.249 194 T C 1.557 176.265 174.700 0.013 0.000 1.050 194 T CA 0.608 62.714 62.100 0.011 0.000 1.088 194 T CB 0.736 69.612 68.868 0.013 0.000 0.946 194 T HN 0.345 nan 8.240 nan 0.000 0.480 195 G N 1.710 110.520 108.800 0.017 0.000 2.179 195 G HA2 -0.195 3.765 3.960 0.000 0.000 0.260 195 G HA3 -0.195 3.765 3.960 0.000 0.000 0.260 195 G C -0.397 174.522 174.900 0.031 0.000 0.977 195 G CA 0.037 45.149 45.100 0.021 0.000 0.641 195 G HN 0.600 nan 8.290 nan 0.000 0.533 196 D N 0.674 121.093 120.400 0.033 0.000 2.414 196 D HA 0.373 5.013 4.640 0.000 0.000 0.242 196 D C 1.206 177.541 176.300 0.059 0.000 1.129 196 D CA 0.100 54.125 54.000 0.041 0.000 0.885 196 D CB 0.546 41.367 40.800 0.035 0.000 1.198 196 D HN 0.416 nan 8.370 nan 0.000 0.437 197 R N 1.053 121.597 120.500 0.072 0.000 2.582 197 R HA 0.510 4.850 4.340 0.000 0.000 0.271 197 R C 0.384 176.741 176.300 0.095 0.000 1.078 197 R CA -0.489 55.670 56.100 0.099 0.000 1.127 197 R CB 0.759 31.129 30.300 0.116 0.000 1.038 197 R HN 0.500 nan 8.270 nan 0.000 0.500 198 I N -2.096 118.550 120.570 0.127 0.000 2.797 198 I HA 0.476 4.646 4.170 0.000 0.000 0.307 198 I C 0.189 176.392 176.117 0.144 0.000 1.033 198 I CA -0.994 60.374 61.300 0.114 0.000 1.071 198 I CB 2.184 40.245 38.000 0.101 0.000 1.255 198 I HN 0.597 nan 8.210 nan 0.000 0.445 199 S N 3.342 119.104 115.700 0.102 0.000 2.634 199 S HA 0.490 4.960 4.470 0.000 0.000 0.261 199 S C 1.278 175.975 174.600 0.162 0.000 1.271 199 S CA -0.092 58.166 58.200 0.096 0.000 0.985 199 S CB 1.421 64.648 63.200 0.046 0.000 0.968 199 S HN 1.001 nan 8.310 nan 0.000 0.568 200 A N 0.603 123.510 122.820 0.145 0.000 1.908 200 A HA -0.148 4.172 4.320 0.000 0.000 0.218 200 A C 2.356 179.977 177.584 0.062 0.000 1.181 200 A CA 1.748 53.885 52.037 0.166 0.000 0.627 200 A CB -1.162 17.900 19.000 0.104 0.000 0.818 200 A HN 0.898 nan 8.150 nan 0.000 0.445 201 Q N -0.629 119.187 119.800 0.026 0.000 2.119 201 Q HA -0.161 4.179 4.340 0.000 0.000 0.201 201 Q C 1.452 177.444 176.000 -0.014 0.000 0.972 201 Q CA 1.358 57.155 55.803 -0.010 0.000 0.847 201 Q CB -0.242 28.488 28.738 -0.014 0.000 0.903 201 Q HN 0.631 nan 8.270 nan 0.000 0.433 202 D N 0.714 121.117 120.400 0.005 0.000 2.117 202 D HA -0.121 4.519 4.640 0.000 0.000 0.197 202 D C 1.806 178.086 176.300 -0.034 0.000 0.987 202 D CA 1.247 55.243 54.000 -0.006 0.000 0.829 202 D CB -0.131 40.678 40.800 0.015 0.000 0.961 202 D HN 0.217 nan 8.370 nan 0.000 0.460 203 A N 1.200 123.992 122.820 -0.045 0.000 1.908 203 A HA -0.237 4.083 4.320 0.000 0.000 0.218 203 A C 2.121 179.613 177.584 -0.153 0.000 1.181 203 A CA 2.046 53.984 52.037 -0.164 0.000 0.627 203 A CB -0.497 18.292 19.000 -0.351 0.000 0.818 203 A HN 0.208 nan 8.150 nan 0.000 0.445 204 K N -0.495 119.843 120.400 -0.102 0.000 2.025 204 K HA -0.207 4.113 4.320 0.000 0.000 0.207 204 K C 2.314 178.869 176.600 -0.075 0.000 1.049 204 K CA 1.613 57.844 56.287 -0.093 0.000 0.933 204 K CB -0.260 32.187 32.500 -0.087 0.000 0.714 204 K HN 0.595 nan 8.250 nan 0.000 0.438 205 Q N -0.098 119.666 119.800 -0.061 0.000 2.096 205 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 205 Q C 1.620 177.592 176.000 -0.047 0.000 0.982 205 Q CA 1.760 57.535 55.803 -0.048 0.000 0.850 205 Q CB -0.209 28.507 28.738 -0.037 0.000 0.901 205 Q HN 0.450 nan 8.270 nan 0.000 0.422 206 A N -0.648 122.138 122.820 -0.057 0.000 2.208 206 A HA 0.257 4.577 4.320 0.000 0.000 0.209 206 A C 1.506 179.055 177.584 -0.059 0.000 1.161 206 A CA 0.921 52.926 52.037 -0.053 0.000 0.782 206 A CB -0.323 18.642 19.000 -0.058 0.000 0.816 206 A HN 0.695 nan 8.150 nan 0.000 0.477 207 G N -1.583 107.175 108.800 -0.070 0.000 2.157 207 G HA2 -0.246 3.714 3.960 0.000 0.000 0.248 207 G HA3 -0.246 3.714 3.960 0.000 0.000 0.248 207 G C 0.759 175.607 174.900 -0.087 0.000 0.979 207 G CA 0.555 45.620 45.100 -0.059 0.000 0.650 207 G HN 0.836 nan 8.290 nan 0.000 0.529 208 L N 0.587 121.722 121.223 -0.147 0.000 2.156 208 L HA 0.478 4.818 4.340 0.000 0.000 0.208 208 L C 1.467 178.192 176.870 -0.242 0.000 1.095 208 L CA 2.155 56.862 54.840 -0.223 0.000 0.770 208 L CB 0.129 41.975 42.059 -0.355 0.000 0.914 208 L HN 0.974 nan 8.230 nan 0.000 0.439 209 V N -3.644 116.141 119.914 -0.215 0.000 2.914 209 V HA 0.583 4.703 4.120 0.000 0.000 0.314 209 V C 0.653 176.718 176.094 -0.049 0.000 1.084 209 V CA 0.099 62.319 62.300 -0.132 0.000 0.963 209 V CB 1.493 33.229 31.823 -0.145 0.000 1.025 209 V HN 0.178 nan 8.190 nan 0.000 0.432 210 S N 0.950 116.674 115.700 0.040 0.000 2.511 210 S HA 0.431 4.901 4.470 0.000 0.000 0.214 210 S C 0.411 174.972 174.600 -0.066 0.000 0.997 210 S CA -0.245 57.973 58.200 0.030 0.000 0.908 210 S CB -0.158 63.093 63.200 0.085 0.000 0.803 210 S HN 0.805 nan 8.310 nan 0.000 0.504 211 K N 0.501 120.807 120.400 -0.157 0.000 2.562 211 K HA 0.495 4.815 4.320 0.000 0.000 0.267 211 K C -1.783 174.552 176.600 -0.443 0.000 0.938 211 K CA -0.398 55.617 56.287 -0.452 0.000 0.840 211 K CB 2.161 34.133 32.500 -0.879 0.000 1.390 211 K HN 0.104 nan 8.250 nan 0.000 0.428 212 I N 2.160 122.395 120.570 -0.560 0.000 2.378 212 I HA 0.423 4.593 4.170 0.000 0.000 0.291 212 I C -0.896 174.838 176.117 -0.640 0.000 0.992 212 I CA -0.700 60.370 61.300 -0.383 0.000 1.154 212 I CB 0.794 38.664 38.000 -0.216 0.000 1.315 212 I HN 0.341 nan 8.210 nan 0.000 0.448 213 F N 5.936 125.842 119.950 -0.073 0.000 2.579 213 F HA 0.553 5.080 4.527 0.000 0.000 0.324 213 F C -2.205 173.580 175.800 -0.024 0.000 1.058 213 F CA -2.593 55.373 58.000 -0.057 0.000 0.944 213 F CB 1.158 40.126 39.000 -0.053 0.000 1.245 213 F HN 0.182 nan 8.300 nan 0.000 0.477 214 P HA -0.021 nan 4.420 nan 0.000 0.266 214 P C 0.933 178.296 177.300 0.104 0.000 1.186 214 P CA 0.281 63.448 63.100 0.111 0.000 0.767 214 P CB 0.505 32.264 31.700 0.098 0.000 0.820 215 V N 3.155 123.106 119.914 0.062 0.000 2.282 215 V HA -0.267 3.853 4.120 0.000 0.000 0.249 215 V C 2.097 178.221 176.094 0.049 0.000 1.057 215 V CA 2.408 64.738 62.300 0.050 0.000 1.032 215 V CB -1.126 30.711 31.823 0.023 0.000 0.645 215 V HN 0.722 nan 8.190 nan 0.000 0.447 216 E N 0.710 120.933 120.200 0.039 0.000 2.481 216 E HA -0.116 4.234 4.350 0.000 0.000 0.195 216 E C 1.590 178.204 176.600 0.022 0.000 1.047 216 E CA 1.399 57.816 56.400 0.028 0.000 0.867 216 E CB -0.219 29.493 29.700 0.020 0.000 0.858 216 E HN 0.741 nan 8.360 nan 0.000 0.513 217 T N -1.779 112.791 114.554 0.027 0.000 3.044 217 T HA 0.130 4.480 4.350 0.000 0.000 0.260 217 T C 1.633 176.305 174.700 -0.046 0.000 1.019 217 T CA -0.072 62.020 62.100 -0.013 0.000 0.921 217 T CB -0.004 68.848 68.868 -0.026 0.000 1.053 217 T HN 0.035 nan 8.240 nan 0.000 0.533 218 L N 2.331 123.576 121.223 0.037 0.000 1.997 218 L HA -0.101 4.239 4.340 0.000 0.000 0.216 218 L C 2.379 179.272 176.870 0.037 0.000 1.074 218 L CA 1.858 56.749 54.840 0.085 0.000 0.763 218 L CB -0.885 41.264 42.059 0.150 0.000 0.890 218 L HN 0.203 nan 8.230 nan 0.000 0.434 219 V N -0.321 119.614 119.914 0.035 0.000 2.358 219 V HA -0.281 3.839 4.120 0.000 0.000 0.246 219 V C 2.566 178.650 176.094 -0.017 0.000 1.047 219 V CA 1.955 64.272 62.300 0.028 0.000 1.035 219 V CB -0.775 31.070 31.823 0.036 0.000 0.658 219 V HN 0.648 nan 8.190 nan 0.000 0.452 220 E N 0.122 120.295 120.200 -0.046 0.000 2.077 220 E HA -0.241 4.109 4.350 0.000 0.000 0.193 220 E C 2.187 178.706 176.600 -0.135 0.000 0.989 220 E CA 1.331 57.686 56.400 -0.075 0.000 0.800 220 E CB -0.034 29.623 29.700 -0.071 0.000 0.746 220 E HN 0.610 nan 8.360 nan 0.000 0.452 221 E N 0.397 120.440 120.200 -0.260 0.000 2.077 221 E HA -0.201 4.149 4.350 0.000 0.000 0.193 221 E C 2.031 178.569 176.600 -0.102 0.000 0.989 221 E CA 1.068 57.199 56.400 -0.450 0.000 0.800 221 E CB -0.279 28.546 29.700 -1.458 0.000 0.746 221 E HN 0.390 nan 8.360 nan 0.000 0.452 222 A N 1.341 124.196 122.820 0.058 0.000 1.902 222 A HA -0.134 4.186 4.320 0.000 0.000 0.217 222 A C 2.307 179.859 177.584 -0.052 0.000 1.181 222 A CA 1.023 53.091 52.037 0.050 0.000 0.623 222 A CB -0.642 18.370 19.000 0.019 0.000 0.818 222 A HN 0.155 nan 8.150 nan 0.000 0.443 223 I N -0.577 119.966 120.570 -0.045 0.000 2.361 223 I HA -0.287 3.883 4.170 0.000 0.000 0.251 223 I C 2.709 178.798 176.117 -0.047 0.000 1.133 223 I CA 1.249 62.515 61.300 -0.056 0.000 1.413 223 I CB -0.290 37.680 38.000 -0.050 0.000 1.073 223 I HN 0.445 nan 8.210 nan 0.000 0.424 224 Q N -0.598 119.180 119.800 -0.037 0.000 2.172 224 Q HA -0.213 4.127 4.340 0.000 0.000 0.200 224 Q C 2.502 178.507 176.000 0.008 0.000 0.964 224 Q CA 1.588 57.379 55.803 -0.020 0.000 0.855 224 Q CB -0.188 28.531 28.738 -0.031 0.000 0.918 224 Q HN 0.654 nan 8.270 nan 0.000 0.444 225 C N 0.103 119.423 119.300 0.032 0.000 2.457 225 C HA 0.087 4.547 4.460 0.000 0.000 0.278 225 C C 2.765 177.741 174.990 -0.024 0.000 1.309 225 C CA 0.832 59.879 59.018 0.047 0.000 1.735 225 C CB -0.839 26.955 27.740 0.091 0.000 1.992 225 C HN 0.549 nan 8.230 nan 0.000 0.493 226 A N 0.287 123.067 122.820 -0.067 0.000 1.902 226 A HA -0.219 4.101 4.320 0.000 0.000 0.217 226 A C 2.180 179.733 177.584 -0.052 0.000 1.181 226 A CA 2.014 54.004 52.037 -0.078 0.000 0.623 226 A CB -0.947 17.993 19.000 -0.101 0.000 0.818 226 A HN 0.815 nan 8.150 nan 0.000 0.443 227 E N 0.074 120.251 120.200 -0.039 0.000 2.058 227 E HA -0.248 4.102 4.350 0.000 0.000 0.194 227 E C 1.954 178.552 176.600 -0.003 0.000 0.997 227 E CA 1.616 58.002 56.400 -0.023 0.000 0.801 227 E CB -0.151 29.538 29.700 -0.018 0.000 0.746 227 E HN 0.611 nan 8.360 nan 0.000 0.450 228 K N 0.184 120.589 120.400 0.009 0.000 2.074 228 K HA -0.189 4.131 4.320 0.000 0.000 0.209 228 K C 2.243 178.853 176.600 0.017 0.000 1.048 228 K CA 1.739 58.041 56.287 0.024 0.000 0.926 228 K CB -0.229 32.293 32.500 0.036 0.000 0.713 228 K HN 0.304 nan 8.250 nan 0.000 0.444 229 I N 0.668 121.236 120.570 -0.002 0.000 2.202 229 I HA -0.223 3.947 4.170 0.000 0.000 0.242 229 I C 2.369 178.475 176.117 -0.018 0.000 1.091 229 I CA 0.977 62.268 61.300 -0.015 0.000 1.368 229 I CB -0.368 37.612 38.000 -0.033 0.000 1.058 229 I HN 0.141 nan 8.210 nan 0.000 0.410 230 A N 0.710 123.518 122.820 -0.021 0.000 2.172 230 A HA -0.149 4.171 4.320 0.000 0.000 0.216 230 A C 1.808 179.401 177.584 0.014 0.000 1.154 230 A CA 1.211 53.238 52.037 -0.017 0.000 0.701 230 A CB -0.597 18.384 19.000 -0.032 0.000 0.789 230 A HN 0.426 nan 8.150 nan 0.000 0.465 231 N N 0.932 119.653 118.700 0.036 0.000 2.381 231 N HA -0.054 4.686 4.740 0.000 0.000 0.182 231 N C 0.258 175.860 175.510 0.153 0.000 1.025 231 N CA 0.460 53.564 53.050 0.090 0.000 0.888 231 N CB -0.244 38.303 38.487 0.101 0.000 0.965 231 N HN 0.504 nan 8.380 nan 0.000 0.438 232 N N 0.076 118.806 118.700 0.049 0.000 2.364 232 N HA -0.005 4.735 4.740 0.000 0.000 0.264 232 N C 0.047 175.432 175.510 -0.208 0.000 1.263 232 N CA -0.143 52.849 53.050 -0.097 0.000 0.959 232 N CB 0.350 38.741 38.487 -0.160 0.000 1.204 232 N HN -0.093 nan 8.380 nan 0.000 0.550 233 S N -0.275 115.081 115.700 -0.574 0.000 2.533 233 S HA 0.052 4.522 4.470 0.000 0.000 0.282 233 S C 1.082 175.571 174.600 -0.185 0.000 1.304 233 S CA -0.209 57.779 58.200 -0.355 0.000 1.063 233 S CB 0.304 63.217 63.200 -0.479 0.000 0.881 233 S HN 0.347 nan 8.310 nan 0.000 0.493 234 K N 3.733 124.080 120.400 -0.089 0.000 2.097 234 K HA -0.020 4.300 4.320 0.000 0.000 0.205 234 K C 1.798 178.364 176.600 -0.056 0.000 1.050 234 K CA 1.415 57.666 56.287 -0.061 0.000 0.938 234 K CB -0.182 32.299 32.500 -0.033 0.000 0.718 234 K HN 0.771 nan 8.250 nan 0.000 0.442 235 I N 0.829 121.369 120.570 -0.050 0.000 2.353 235 I HA -0.221 3.949 4.170 0.000 0.000 0.248 235 I C 1.550 177.632 176.117 -0.058 0.000 1.119 235 I CA 0.970 62.250 61.300 -0.033 0.000 1.417 235 I CB 0.173 38.171 38.000 -0.004 0.000 1.078 235 I HN 0.064 nan 8.210 nan 0.000 0.421 236 I N 0.024 120.531 120.570 -0.105 0.000 2.286 236 I HA -0.151 4.019 4.170 0.000 0.000 0.245 236 I C 2.659 178.721 176.117 -0.092 0.000 1.104 236 I CA 1.036 62.268 61.300 -0.114 0.000 1.397 236 I CB -1.391 36.494 38.000 -0.191 0.000 1.072 236 I HN 0.098 nan 8.210 nan 0.000 0.417 237 V N 1.868 121.717 119.914 -0.108 0.000 2.282 237 V HA -0.313 3.807 4.120 0.000 0.000 0.249 237 V C 2.880 178.947 176.094 -0.045 0.000 1.057 237 V CA 2.116 64.372 62.300 -0.075 0.000 1.032 237 V CB -1.104 30.674 31.823 -0.075 0.000 0.645 237 V HN 0.484 nan 8.190 nan 0.000 0.447 238 A N -1.139 121.658 122.820 -0.039 0.000 1.972 238 A HA -0.204 4.116 4.320 0.000 0.000 0.219 238 A C 2.191 179.766 177.584 -0.015 0.000 1.169 238 A CA 2.099 54.123 52.037 -0.022 0.000 0.635 238 A CB -0.428 18.562 19.000 -0.016 0.000 0.810 238 A HN 0.543 nan 8.150 nan 0.000 0.446 239 M N -0.962 118.627 119.600 -0.018 0.000 2.236 239 M HA -0.008 4.472 4.480 0.000 0.000 0.266 239 M C 2.519 178.817 176.300 -0.004 0.000 1.070 239 M CA 1.052 56.348 55.300 -0.006 0.000 1.137 239 M CB -0.285 32.313 32.600 -0.004 0.000 1.378 239 M HN 0.451 nan 8.290 nan 0.000 0.426 240 A N 0.929 123.742 122.820 -0.012 0.000 1.877 240 A HA -0.218 4.102 4.320 0.000 0.000 0.216 240 A C 2.128 179.709 177.584 -0.006 0.000 1.186 240 A CA 2.088 54.119 52.037 -0.010 0.000 0.620 240 A CB -0.671 18.317 19.000 -0.021 0.000 0.822 240 A HN 0.453 nan 8.150 nan 0.000 0.443 241 K N -0.242 120.154 120.400 -0.006 0.000 2.097 241 K HA -0.226 4.094 4.320 0.000 0.000 0.206 241 K C 1.996 178.604 176.600 0.013 0.000 1.049 241 K CA 1.875 58.164 56.287 0.004 0.000 0.933 241 K CB -0.152 32.348 32.500 -0.001 0.000 0.717 241 K HN 0.559 nan 8.250 nan 0.000 0.442 242 E N -0.132 120.073 120.200 0.008 0.000 2.107 242 E HA -0.127 4.223 4.350 0.000 0.000 0.191 242 E C 1.900 178.505 176.600 0.009 0.000 0.982 242 E CA 1.171 57.579 56.400 0.013 0.000 0.809 242 E CB -0.093 29.612 29.700 0.008 0.000 0.756 242 E HN 0.243 nan 8.360 nan 0.000 0.459 243 S N -0.742 114.958 115.700 -0.001 0.000 2.343 243 S HA -0.152 4.318 4.470 0.000 0.000 0.219 243 S C 1.967 176.549 174.600 -0.030 0.000 1.033 243 S CA 1.357 59.547 58.200 -0.016 0.000 1.014 243 S CB -0.390 62.800 63.200 -0.016 0.000 0.915 243 S HN 0.237 nan 8.310 nan 0.000 0.435 244 V N 3.182 123.083 119.914 -0.021 0.000 2.282 244 V HA -0.232 3.888 4.120 0.000 0.000 0.249 244 V C 2.352 178.444 176.094 -0.003 0.000 1.057 244 V CA 2.114 64.399 62.300 -0.026 0.000 1.032 244 V CB -0.909 30.921 31.823 0.011 0.000 0.645 244 V HN 0.503 nan 8.190 nan 0.000 0.447 245 N N 0.319 119.058 118.700 0.065 0.000 2.166 245 N HA -0.135 4.605 4.740 0.000 0.000 0.186 245 N C 1.907 177.479 175.510 0.103 0.000 1.019 245 N CA 1.579 54.722 53.050 0.155 0.000 0.856 245 N CB -0.476 38.088 38.487 0.128 0.000 0.993 245 N HN 0.518 nan 8.380 nan 0.000 0.426 246 A N 1.211 124.040 122.820 0.014 0.000 2.032 246 A HA -0.107 4.213 4.320 0.000 0.000 0.221 246 A C 2.334 179.851 177.584 -0.111 0.000 1.165 246 A CA 1.832 53.855 52.037 -0.023 0.000 0.645 246 A CB -0.713 18.268 19.000 -0.031 0.000 0.807 246 A HN 0.331 nan 8.150 nan 0.000 0.453 247 A N -1.240 121.428 122.820 -0.253 0.000 2.084 247 A HA -0.031 4.289 4.320 0.000 0.000 0.221 247 A C 1.512 178.713 177.584 -0.639 0.000 1.161 247 A CA 1.411 53.163 52.037 -0.475 0.000 0.653 247 A CB -0.716 17.890 19.000 -0.657 0.000 0.802 247 A HN 0.522 nan 8.150 nan 0.000 0.457 248 F N -0.413 119.533 119.950 -0.007 0.000 2.732 248 F HA 0.192 4.719 4.527 0.000 0.000 0.303 248 F C 1.339 177.138 175.800 -0.002 0.000 1.110 248 F CA 0.327 58.325 58.000 -0.004 0.000 1.355 248 F CB 0.383 39.382 39.000 -0.002 0.000 1.081 248 F HN 0.172 nan 8.300 nan 0.000 0.565 249 E N -0.520 119.728 120.200 0.080 0.000 2.641 249 E HA 0.309 4.659 4.350 0.000 0.000 0.224 249 E C 0.200 176.816 176.600 0.027 0.000 0.951 249 E CA 0.339 56.780 56.400 0.069 0.000 1.102 249 E CB 1.003 30.742 29.700 0.066 0.000 1.091 249 E HN 0.315 nan 8.360 nan 0.000 0.507 250 M N 0.188 119.788 119.600 -0.001 0.000 2.578 250 M HA 0.175 4.655 4.480 0.000 0.000 0.276 250 M C -0.450 175.834 176.300 -0.027 0.000 1.245 250 M CA -0.544 54.748 55.300 -0.013 0.000 0.871 250 M CB 2.415 34.998 32.600 -0.029 0.000 1.722 250 M HN -0.102 nan 8.290 nan 0.000 0.473 251 T N -0.721 113.820 114.554 -0.022 0.000 2.748 251 T HA 0.169 4.519 4.350 0.000 0.000 0.304 251 T C 0.824 175.497 174.700 -0.044 0.000 1.041 251 T CA -0.601 61.482 62.100 -0.028 0.000 1.033 251 T CB 0.659 69.515 68.868 -0.020 0.000 0.995 251 T HN 0.614 nan 8.240 nan 0.000 0.536 252 L N 1.471 122.665 121.223 -0.049 0.000 2.012 252 L HA -0.042 4.298 4.340 0.000 0.000 0.210 252 L C 2.676 179.515 176.870 -0.052 0.000 1.073 252 L CA 2.301 57.105 54.840 -0.060 0.000 0.748 252 L CB -1.719 40.306 42.059 -0.057 0.000 0.891 252 L HN 0.992 nan 8.230 nan 0.000 0.431 253 T N -0.207 114.323 114.554 -0.040 0.000 2.620 253 T HA -0.223 4.127 4.350 0.000 0.000 0.267 253 T C 1.721 176.399 174.700 -0.037 0.000 1.044 253 T CA 1.934 64.013 62.100 -0.035 0.000 1.161 253 T CB -0.287 68.567 68.868 -0.024 0.000 0.862 253 T HN 0.409 nan 8.240 nan 0.000 0.438 254 E N 0.418 120.598 120.200 -0.033 0.000 2.112 254 E HA 0.034 4.384 4.350 0.000 0.000 0.190 254 E C 2.604 179.179 176.600 -0.041 0.000 0.979 254 E CA 0.890 57.271 56.400 -0.030 0.000 0.814 254 E CB -0.810 28.878 29.700 -0.020 0.000 0.762 254 E HN 0.578 nan 8.360 nan 0.000 0.460 255 G N 2.200 110.969 108.800 -0.052 0.000 2.446 255 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 255 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 255 G C 1.535 176.392 174.900 -0.071 0.000 1.168 255 G CA 0.812 45.873 45.100 -0.066 0.000 0.771 255 G HN 0.195 nan 8.290 nan 0.000 0.551 256 N N 0.767 119.423 118.700 -0.073 0.000 2.104 256 N HA -0.070 4.670 4.740 0.000 0.000 0.190 256 N C 2.156 177.615 175.510 -0.085 0.000 1.024 256 N CA 1.067 54.069 53.050 -0.082 0.000 0.853 256 N CB -0.254 38.187 38.487 -0.076 0.000 1.008 256 N HN 0.399 nan 8.380 nan 0.000 0.424 257 K N 0.223 120.583 120.400 -0.068 0.000 2.155 257 K HA -0.049 4.271 4.320 0.000 0.000 0.203 257 K C 1.929 178.485 176.600 -0.075 0.000 1.052 257 K CA 0.439 56.684 56.287 -0.069 0.000 0.948 257 K CB -0.151 32.324 32.500 -0.041 0.000 0.728 257 K HN 0.071 nan 8.250 nan 0.000 0.448 258 L N 1.800 122.989 121.223 -0.057 0.000 2.056 258 L HA -0.140 4.200 4.340 0.000 0.000 0.207 258 L C 2.339 179.176 176.870 -0.053 0.000 1.078 258 L CA 1.740 56.554 54.840 -0.044 0.000 0.749 258 L CB -0.349 41.691 42.059 -0.031 0.000 0.901 258 L HN 0.162 nan 8.230 nan 0.000 0.433 259 E N -0.279 119.882 120.200 -0.064 0.000 2.058 259 E HA -0.347 4.003 4.350 0.000 0.000 0.194 259 E C 2.173 178.730 176.600 -0.072 0.000 0.997 259 E CA 1.578 57.943 56.400 -0.059 0.000 0.801 259 E CB -0.059 29.594 29.700 -0.078 0.000 0.746 259 E HN 0.357 nan 8.360 nan 0.000 0.450 260 K N 1.073 121.381 120.400 -0.153 0.000 2.044 260 K HA -0.172 4.148 4.320 0.000 0.000 0.210 260 K C 1.989 178.304 176.600 -0.474 0.000 1.049 260 K CA 1.882 57.978 56.287 -0.319 0.000 0.927 260 K CB -0.066 32.201 32.500 -0.389 0.000 0.713 260 K HN 0.038 nan 8.250 nan 0.000 0.443 261 K N -0.118 120.121 120.400 -0.269 0.000 2.103 261 K HA -0.108 4.212 4.320 0.000 0.000 0.207 261 K C 2.067 178.663 176.600 -0.007 0.000 1.048 261 K CA 1.550 57.760 56.287 -0.128 0.000 0.930 261 K CB -0.175 32.310 32.500 -0.024 0.000 0.716 261 K HN 0.103 nan 8.250 nan 0.000 0.444 262 L N -0.250 120.978 121.223 0.008 0.000 2.056 262 L HA -0.145 4.195 4.340 0.000 0.000 0.207 262 L C 2.286 179.226 176.870 0.117 0.000 1.078 262 L CA 0.862 55.735 54.840 0.055 0.000 0.749 262 L CB -0.373 41.709 42.059 0.040 0.000 0.901 262 L HN 0.130 nan 8.230 nan 0.000 0.433 263 F N -0.194 119.741 119.950 -0.025 0.000 2.126 263 F HA -0.304 4.223 4.527 0.000 0.000 0.299 263 F C 2.334 178.338 175.800 0.340 0.000 1.096 263 F CA 1.550 59.598 58.000 0.081 0.000 1.255 263 F CB -0.346 38.660 39.000 0.010 0.000 0.997 263 F HN -0.004 nan 8.300 nan 0.000 0.479 264 Y N 0.248 120.571 120.300 0.038 0.000 2.181 264 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 264 Y C 2.998 178.921 175.900 0.038 0.000 1.146 264 Y CA 0.957 59.043 58.100 -0.024 0.000 1.164 264 Y CB -1.599 36.873 38.460 0.021 0.000 0.982 264 Y HN 0.077 nan 8.280 nan 0.000 0.515 265 S N -0.380 115.439 115.700 0.199 0.000 2.374 265 S HA -0.232 4.238 4.470 0.000 0.000 0.227 265 S C 2.222 176.852 174.600 0.049 0.000 1.037 265 S CA 2.089 60.352 58.200 0.105 0.000 1.024 265 S CB -0.641 62.599 63.200 0.066 0.000 0.861 265 S HN 0.764 nan 8.310 nan 0.000 0.456 266 T N -0.815 113.735 114.554 -0.007 0.000 2.849 266 T HA -0.063 4.287 4.350 0.000 0.000 0.270 266 T C 1.329 175.905 174.700 -0.207 0.000 1.066 266 T CA 1.016 63.034 62.100 -0.136 0.000 1.130 266 T CB -0.674 68.043 68.868 -0.252 0.000 0.864 266 T HN 0.350 nan 8.240 nan 0.000 0.481 267 F N 1.697 121.567 119.950 -0.134 0.000 2.699 267 F HA 0.445 4.972 4.527 0.000 0.000 0.298 267 F C 2.477 178.230 175.800 -0.078 0.000 1.154 267 F CA 0.144 58.071 58.000 -0.122 0.000 1.457 267 F CB -0.325 38.576 39.000 -0.164 0.000 1.106 267 F HN 0.288 nan 8.300 nan 0.000 0.585 268 A N -0.393 122.468 122.820 0.068 0.000 2.278 268 A HA 0.142 4.462 4.320 0.000 0.000 0.212 268 A C 1.053 178.628 177.584 -0.014 0.000 1.213 268 A CA 0.622 52.676 52.037 0.028 0.000 0.840 268 A CB -1.081 17.936 19.000 0.028 0.000 0.866 268 A HN 0.229 nan 8.150 nan 0.000 0.489 269 T N -4.605 109.923 114.554 -0.044 0.000 2.950 269 T HA 0.430 4.780 4.350 0.000 0.000 0.288 269 T C -0.008 174.651 174.700 -0.069 0.000 1.035 269 T CA -0.470 61.596 62.100 -0.056 0.000 1.028 269 T CB 1.469 70.310 68.868 -0.045 0.000 1.109 269 T HN 0.035 nan 8.240 nan 0.000 0.514 270 D N 0.351 120.695 120.400 -0.094 0.000 2.234 270 D HA -0.029 4.611 4.640 0.000 0.000 0.205 270 D C 1.234 177.552 176.300 0.030 0.000 0.962 270 D CA 0.751 54.709 54.000 -0.072 0.000 0.855 270 D CB 0.017 40.717 40.800 -0.168 0.000 0.951 270 D HN 0.562 nan 8.370 nan 0.000 0.500 271 D N 0.528 120.977 120.400 0.081 0.000 2.149 271 D HA -0.098 4.542 4.640 0.000 0.000 0.201 271 D C 2.034 178.419 176.300 0.141 0.000 0.972 271 D CA 0.358 54.482 54.000 0.207 0.000 0.835 271 D CB 0.009 40.905 40.800 0.160 0.000 0.966 271 D HN 0.084 nan 8.370 nan 0.000 0.476 272 R N 1.140 121.621 120.500 -0.031 0.000 2.083 272 R HA -0.116 4.224 4.340 0.000 0.000 0.237 272 R C 2.188 178.440 176.300 -0.081 0.000 1.137 272 R CA 1.159 57.172 56.100 -0.145 0.000 0.951 272 R CB -0.198 29.872 30.300 -0.383 0.000 0.851 272 R HN 0.096 nan 8.270 nan 0.000 0.434 273 R N 0.397 120.868 120.500 -0.050 0.000 2.080 273 R HA -0.206 4.134 4.340 0.000 0.000 0.236 273 R C 2.255 178.578 176.300 0.038 0.000 1.137 273 R CA 2.172 58.272 56.100 -0.000 0.000 0.943 273 R CB -0.294 30.010 30.300 0.007 0.000 0.846 273 R HN 0.186 nan 8.270 nan 0.000 0.431 274 E N -0.466 119.769 120.200 0.058 0.000 2.058 274 E HA -0.118 4.232 4.350 0.000 0.000 0.194 274 E C 1.779 178.411 176.600 0.053 0.000 0.997 274 E CA 1.996 58.422 56.400 0.044 0.000 0.801 274 E CB -0.709 29.018 29.700 0.045 0.000 0.746 274 E HN 0.441 nan 8.360 nan 0.000 0.450 275 G N 0.035 108.944 108.800 0.182 0.000 2.408 275 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 275 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 275 G C 1.682 176.674 174.900 0.154 0.000 1.150 275 G CA 0.991 46.225 45.100 0.223 0.000 0.776 275 G HN 0.272 nan 8.290 nan 0.000 0.542 276 M N 0.894 120.562 119.600 0.114 0.000 2.236 276 M HA -0.013 4.467 4.480 0.000 0.000 0.266 276 M C 2.865 179.253 176.300 0.146 0.000 1.070 276 M CA 0.932 56.306 55.300 0.123 0.000 1.137 276 M CB 0.002 32.649 32.600 0.078 0.000 1.378 276 M HN 0.199 nan 8.290 nan 0.000 0.426 277 S N 1.062 116.819 115.700 0.095 0.000 2.383 277 S HA -0.143 4.327 4.470 0.000 0.000 0.229 277 S C 2.034 176.677 174.600 0.072 0.000 1.030 277 S CA 1.418 59.663 58.200 0.076 0.000 1.002 277 S CB -0.440 62.785 63.200 0.041 0.000 0.829 277 S HN 0.573 nan 8.310 nan 0.000 0.467 278 A N 0.952 123.811 122.820 0.065 0.000 1.929 278 A HA 0.046 4.366 4.320 0.000 0.000 0.216 278 A C 1.858 179.479 177.584 0.061 0.000 1.176 278 A CA 1.020 53.073 52.037 0.027 0.000 0.628 278 A CB -0.795 18.187 19.000 -0.030 0.000 0.816 278 A HN 0.474 nan 8.150 nan 0.000 0.444 279 F N 0.668 120.622 119.950 0.007 0.000 2.126 279 F HA -0.158 4.369 4.527 0.000 0.000 0.299 279 F C 2.063 177.872 175.800 0.016 0.000 1.096 279 F CA 2.053 60.064 58.000 0.018 0.000 1.255 279 F CB -0.104 38.918 39.000 0.037 0.000 0.997 279 F HN 0.027 nan 8.300 nan 0.000 0.479 280 V N -0.115 119.858 119.914 0.099 0.000 2.788 280 V HA -0.153 3.967 4.120 0.000 0.000 0.251 280 V C 1.719 177.773 176.094 -0.066 0.000 1.068 280 V CA 1.712 64.031 62.300 0.031 0.000 1.090 280 V CB -0.435 31.469 31.823 0.134 0.000 0.710 280 V HN 0.305 nan 8.190 nan 0.000 0.467 281 E N -0.132 120.038 120.200 -0.051 0.000 2.479 281 E HA 0.058 4.408 4.350 0.000 0.000 0.193 281 E C 0.235 176.777 176.600 -0.096 0.000 1.049 281 E CA -0.181 56.185 56.400 -0.056 0.000 0.870 281 E CB 0.112 29.795 29.700 -0.028 0.000 0.944 281 E HN 0.495 nan 8.360 nan 0.000 0.492 282 K N 0.909 121.210 120.400 -0.165 0.000 3.071 282 K HA -0.258 4.062 4.320 0.000 0.000 0.265 282 K C -0.081 176.453 176.600 -0.111 0.000 1.060 282 K CA 0.739 56.911 56.287 -0.191 0.000 0.767 282 K CB -1.731 30.657 32.500 -0.186 0.000 1.241 282 K HN 0.286 nan 8.250 nan 0.000 0.486 283 R N 0.207 120.658 120.500 -0.082 0.000 2.943 283 R HA 0.480 4.820 4.340 0.000 0.000 0.246 283 R C -0.423 175.842 176.300 -0.058 0.000 1.201 283 R CA -1.344 54.719 56.100 -0.062 0.000 1.056 283 R CB 1.005 31.271 30.300 -0.056 0.000 1.243 283 R HN 0.054 nan 8.270 nan 0.000 0.498 284 K N 0.731 121.094 120.400 -0.063 0.000 2.205 284 K HA 0.376 4.696 4.320 0.000 0.000 0.279 284 K C -0.623 175.892 176.600 -0.142 0.000 1.027 284 K CA -0.376 55.865 56.287 -0.076 0.000 0.932 284 K CB 1.405 33.869 32.500 -0.060 0.000 1.032 284 K HN 0.668 nan 8.250 nan 0.000 0.466 285 A N 4.041 126.720 122.820 -0.234 0.000 2.425 285 A HA 0.161 4.481 4.320 0.000 0.000 0.249 285 A C -0.433 176.818 177.584 -0.554 0.000 1.084 285 A CA -0.459 51.289 52.037 -0.481 0.000 0.781 285 A CB 0.138 18.620 19.000 -0.863 0.000 1.019 285 A HN 0.899 nan 8.150 nan 0.000 0.490 286 N N 2.003 120.421 118.700 -0.469 0.000 2.707 286 N HA 0.299 5.039 4.740 0.000 0.000 0.235 286 N C -1.455 173.922 175.510 -0.222 0.000 1.028 286 N CA 0.000 52.872 53.050 -0.297 0.000 0.906 286 N CB 0.524 38.931 38.487 -0.133 0.000 1.131 286 N HN 0.475 nan 8.380 nan 0.000 0.509 287 F N 1.049 121.011 119.950 0.019 0.000 2.418 287 F HA 0.218 4.745 4.527 0.000 0.000 0.341 287 F C 1.741 177.554 175.800 0.021 0.000 1.120 287 F CA -0.182 57.832 58.000 0.025 0.000 1.232 287 F CB 0.946 39.955 39.000 0.015 0.000 1.175 287 F HN 0.144 nan 8.300 nan 0.000 0.569 288 K N 0.665 121.215 120.400 0.249 0.000 2.564 288 K HA 0.096 4.416 4.320 0.000 0.000 0.201 288 K C -0.932 175.617 176.600 -0.086 0.000 1.086 288 K CA -0.091 56.234 56.287 0.063 0.000 1.062 288 K CB 0.409 32.955 32.500 0.075 0.000 0.849 288 K HN 0.568 nan 8.250 nan 0.000 0.529 289 D N 2.285 122.713 120.400 0.047 0.000 2.800 289 D HA -0.161 4.479 4.640 0.000 0.000 0.232 289 D C -0.393 175.921 176.300 0.024 0.000 1.137 289 D CA 1.556 55.550 54.000 -0.009 0.000 0.718 289 D CB -1.306 39.461 40.800 -0.054 0.000 1.084 289 D HN 0.613 nan 8.370 nan 0.000 0.432 290 H N 0.000 119.083 119.070 0.021 0.000 2.539 290 H HA 0.000 4.556 4.556 0.000 0.000 0.296 290 H CA 0.000 56.054 56.048 0.010 0.000 1.023 290 H CB 0.000 29.770 29.762 0.014 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496