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 3dxt_1_A DATA FIRST_RESID 11 DATA SEQUENCE AQNPNCNIMI FHPTKEEFND FDKYIAYMES QGAHRAGLAK IIPPKEWKAR DATA SEQUENCE ETYDNISEIL IATPLQQVAS GRAGVFTQYH KKKKAMTVGE YRHLANSKKY DATA SEQUENCE QTPPHQNFED LERKYWKNRI YNSPIYGADI SGSLFDENTK QWNLGHLGTI DATA SEQUENCE QDLLEKECGV VIEGVNTPYL YFGMWKTTFA WHTEDMDLYS INYLHLGEPK DATA SEQUENCE TWYVVPPEHG QRLERLAREL FPGSSRGCGA FLRHKVALIS PTVLKENGIP DATA SEQUENCE FNRITQEAGE FMVTFPYGYH AGFNHGFNCA EAINFATPRW IDYGKMASQC DATA SEQUENCE SCGEARVTFS MDAFVRILQP ERYDLWKRGQ D 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.564 177.584 -0.033 0.000 1.274 11 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 11 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 12 Q N 1.447 121.222 119.800 -0.041 0.000 2.340 12 Q HA 0.209 4.553 4.340 0.007 0.000 0.249 12 Q C 0.456 176.402 176.000 -0.089 0.000 0.957 12 Q CA 0.235 56.004 55.803 -0.056 0.000 0.882 12 Q CB 0.572 29.278 28.738 -0.053 0.000 1.235 12 Q HN 0.975 nan 8.270 nan 0.000 0.439 13 N N 1.658 120.308 118.700 -0.083 0.000 2.688 13 N HA -0.160 4.585 4.740 0.007 0.000 0.258 13 N C -1.918 173.537 175.510 -0.091 0.000 1.016 13 N CA 0.423 53.416 53.050 -0.095 0.000 0.747 13 N CB -0.230 38.179 38.487 -0.130 0.000 0.895 13 N HN 0.392 nan 8.380 nan 0.000 0.543 14 P HA -0.061 nan 4.420 nan 0.000 0.221 14 P C 0.541 177.827 177.300 -0.024 0.000 1.150 14 P CA 0.944 64.019 63.100 -0.042 0.000 0.800 14 P CB 0.175 31.859 31.700 -0.026 0.000 0.787 15 N N -0.798 117.887 118.700 -0.026 0.000 2.461 15 N HA -0.002 4.743 4.740 0.007 0.000 0.188 15 N C 0.239 175.744 175.510 -0.009 0.000 1.134 15 N CA 0.152 53.196 53.050 -0.011 0.000 0.878 15 N CB -1.076 37.400 38.487 -0.020 0.000 0.972 15 N HN 0.079 nan 8.380 nan 0.000 0.456 16 C N 1.332 120.611 119.300 -0.035 0.000 4.365 16 C HA -0.160 4.305 4.460 0.007 0.000 0.299 16 C C 0.093 175.064 174.990 -0.031 0.000 1.409 16 C CA -0.910 58.082 59.018 -0.044 0.000 2.007 16 C CB -2.789 24.955 27.740 0.006 0.000 1.264 16 C HN 0.390 nan 8.230 nan 0.000 0.777 17 N N 0.566 119.240 118.700 -0.043 0.000 2.508 17 N HA 0.432 5.176 4.740 0.007 0.000 0.264 17 N C 0.226 175.717 175.510 -0.031 0.000 1.216 17 N CA 0.017 53.047 53.050 -0.034 0.000 0.943 17 N CB 0.601 39.063 38.487 -0.042 0.000 1.113 17 N HN 0.544 nan 8.380 nan 0.000 0.447 18 I N 2.367 122.932 120.570 -0.009 0.000 2.581 18 I HA -0.010 4.164 4.170 0.007 0.000 0.285 18 I C 0.792 176.893 176.117 -0.026 0.000 1.129 18 I CA 0.425 61.727 61.300 0.003 0.000 1.397 18 I CB 0.080 38.089 38.000 0.016 0.000 1.399 18 I HN 0.243 nan 8.210 nan 0.000 0.537 19 M N 7.128 126.715 119.600 -0.021 0.000 2.367 19 M HA 0.528 5.013 4.480 0.007 0.000 0.339 19 M C -0.548 175.662 176.300 -0.150 0.000 1.177 19 M CA -0.375 54.837 55.300 -0.146 0.000 1.068 19 M CB 1.796 34.274 32.600 -0.202 0.000 1.602 19 M HN 0.396 nan 8.290 nan 0.000 0.457 20 I N 2.000 122.373 120.570 -0.329 0.000 2.436 20 I HA 0.450 4.624 4.170 0.007 0.000 0.289 20 I C -1.298 174.602 176.117 -0.361 0.000 1.010 20 I CA -0.387 60.793 61.300 -0.200 0.000 1.098 20 I CB 1.409 39.354 38.000 -0.091 0.000 1.266 20 I HN 0.493 nan 8.210 nan 0.000 0.434 21 F N 3.758 123.698 119.950 -0.016 0.000 2.508 21 F HA 0.458 4.991 4.527 0.010 0.000 0.325 21 F C 0.429 176.128 175.800 -0.169 0.000 1.090 21 F CA -0.542 57.506 58.000 0.079 0.000 0.945 21 F CB 1.412 40.575 39.000 0.272 0.000 1.156 21 F HN 0.373 nan 8.300 nan 0.000 0.463 22 H N 2.546 121.750 119.070 0.223 0.000 2.348 22 H HA 0.218 4.779 4.556 0.009 0.000 0.232 22 H C -2.426 172.890 175.328 -0.019 0.000 1.419 22 H CA -1.586 54.480 56.048 0.030 0.000 1.416 22 H CB 0.359 30.122 29.762 0.002 0.000 1.510 22 H HN 0.310 nan 8.280 nan 0.000 0.507 23 P HA -0.043 nan 4.420 nan 0.000 0.266 23 P C 0.759 177.912 177.300 -0.245 0.000 1.195 23 P CA 0.042 62.985 63.100 -0.262 0.000 0.768 23 P CB 1.030 32.267 31.700 -0.772 0.000 0.838 24 T N -0.797 113.677 114.554 -0.133 0.000 2.732 24 T HA 0.147 4.501 4.350 0.007 0.000 0.287 24 T C 1.321 175.952 174.700 -0.115 0.000 0.993 24 T CA -0.372 61.666 62.100 -0.104 0.000 0.966 24 T CB 0.750 69.594 68.868 -0.040 0.000 1.047 24 T HN 0.198 nan 8.240 nan 0.000 0.527 25 K N 0.497 120.864 120.400 -0.056 0.000 2.026 25 K HA -0.123 4.202 4.320 0.007 0.000 0.208 25 K C 2.248 178.878 176.600 0.050 0.000 1.048 25 K CA 1.894 58.187 56.287 0.010 0.000 0.929 25 K CB -0.602 31.918 32.500 0.034 0.000 0.713 25 K HN 0.780 nan 8.250 nan 0.000 0.439 26 E N 0.193 120.408 120.200 0.025 0.000 2.070 26 E HA -0.220 4.135 4.350 0.007 0.000 0.197 26 E C 1.942 178.562 176.600 0.034 0.000 1.004 26 E CA 1.852 58.270 56.400 0.030 0.000 0.805 26 E CB -0.088 29.621 29.700 0.015 0.000 0.744 26 E HN 0.442 nan 8.360 nan 0.000 0.451 27 E N -0.369 119.835 120.200 0.008 0.000 2.274 27 E HA -0.121 4.234 4.350 0.007 0.000 0.194 27 E C 1.352 177.936 176.600 -0.027 0.000 0.996 27 E CA 0.304 56.707 56.400 0.005 0.000 0.840 27 E CB 0.000 29.689 29.700 -0.020 0.000 0.772 27 E HN 0.155 nan 8.360 nan 0.000 0.491 28 F N 1.106 120.895 119.950 -0.268 0.000 2.811 28 F HA 0.074 4.610 4.527 0.015 0.000 0.301 28 F C 1.450 177.262 175.800 0.019 0.000 1.151 28 F CA 0.351 58.171 58.000 -0.301 0.000 1.412 28 F CB 0.091 38.809 39.000 -0.470 0.000 1.113 28 F HN -0.108 nan 8.300 nan 0.000 0.579 29 N N -0.200 118.555 118.700 0.092 0.000 2.412 29 N HA -0.053 4.692 4.740 0.007 0.000 0.184 29 N C -0.699 174.832 175.510 0.034 0.000 1.101 29 N CA 0.423 53.514 53.050 0.068 0.000 0.881 29 N CB 0.062 38.588 38.487 0.065 0.000 0.969 29 N HN 0.014 nan 8.380 nan 0.000 0.459 30 D N -0.791 119.633 120.400 0.040 0.000 2.386 30 D HA 0.021 4.666 4.640 0.007 0.000 0.247 30 D C 0.215 176.501 176.300 -0.023 0.000 1.336 30 D CA -0.520 53.482 54.000 0.004 0.000 0.976 30 D CB -0.033 40.773 40.800 0.010 0.000 1.257 30 D HN -0.090 nan 8.370 nan 0.000 0.570 31 F N 3.308 123.060 119.950 -0.329 0.000 2.046 31 F HA -0.211 4.335 4.527 0.032 0.000 0.297 31 F C 1.557 177.094 175.800 -0.438 0.000 1.123 31 F CA 1.784 59.394 58.000 -0.650 0.000 1.199 31 F CB 0.264 38.658 39.000 -1.009 0.000 0.972 31 F HN 0.292 nan 8.300 nan 0.000 0.474 32 D N 0.321 120.583 120.400 -0.230 0.000 2.116 32 D HA -0.239 4.406 4.640 0.007 0.000 0.193 32 D C 2.212 178.393 176.300 -0.199 0.000 0.998 32 D CA 1.656 55.516 54.000 -0.232 0.000 0.836 32 D CB -0.506 40.233 40.800 -0.101 0.000 0.951 32 D HN 0.325 nan 8.370 nan 0.000 0.449 33 K N -0.737 119.602 120.400 -0.103 0.000 2.057 33 K HA -0.194 4.130 4.320 0.007 0.000 0.207 33 K C 2.231 178.832 176.600 0.001 0.000 1.049 33 K CA 0.937 57.206 56.287 -0.031 0.000 0.931 33 K CB -0.229 32.277 32.500 0.009 0.000 0.714 33 K HN 0.116 nan 8.250 nan 0.000 0.440 34 Y N 0.840 121.061 120.300 -0.132 0.000 2.314 34 Y HA -0.149 4.405 4.550 0.006 0.000 0.293 34 Y C 1.815 177.620 175.900 -0.159 0.000 1.129 34 Y CA 0.937 58.995 58.100 -0.070 0.000 1.201 34 Y CB 0.162 38.643 38.460 0.034 0.000 0.999 34 Y HN 0.060 nan 8.280 nan 0.000 0.541 35 I N -0.221 120.167 120.570 -0.302 0.000 2.179 35 I HA -0.300 3.874 4.170 0.007 0.000 0.242 35 I C 2.619 178.636 176.117 -0.166 0.000 1.088 35 I CA 1.514 62.630 61.300 -0.306 0.000 1.357 35 I CB -1.856 35.871 38.000 -0.455 0.000 1.051 35 I HN 0.264 nan 8.210 nan 0.000 0.409 36 A N 0.298 123.036 122.820 -0.136 0.000 1.917 36 A HA -0.307 4.017 4.320 0.007 0.000 0.219 36 A C 2.402 179.920 177.584 -0.111 0.000 1.182 36 A CA 1.925 53.912 52.037 -0.083 0.000 0.633 36 A CB -1.291 17.680 19.000 -0.048 0.000 0.819 36 A HN 0.527 nan 8.150 nan 0.000 0.448 37 Y N 0.098 120.245 120.300 -0.256 0.000 2.145 37 Y HA -0.251 4.302 4.550 0.006 0.000 0.286 37 Y C 2.334 178.025 175.900 -0.348 0.000 1.145 37 Y CA 2.302 60.219 58.100 -0.305 0.000 1.148 37 Y CB -0.339 37.869 38.460 -0.420 0.000 0.981 37 Y HN 0.298 nan 8.280 nan 0.000 0.507 38 M N 0.277 119.439 119.600 -0.731 0.000 2.080 38 M HA -0.265 4.220 4.480 0.007 0.000 0.260 38 M C 2.013 178.125 176.300 -0.312 0.000 1.068 38 M CA 2.200 57.038 55.300 -0.770 0.000 1.109 38 M CB -0.417 31.716 32.600 -0.778 0.000 1.342 38 M HN 0.330 nan 8.290 nan 0.000 0.405 39 E N 0.077 120.175 120.200 -0.170 0.000 2.110 39 E HA -0.167 4.187 4.350 0.007 0.000 0.193 39 E C 2.114 178.697 176.600 -0.029 0.000 0.988 39 E CA 1.654 58.034 56.400 -0.032 0.000 0.804 39 E CB -0.233 29.364 29.700 -0.172 0.000 0.745 39 E HN 0.584 nan 8.360 nan 0.000 0.458 40 S N 0.874 116.481 115.700 -0.155 0.000 2.419 40 S HA -0.140 4.335 4.470 0.007 0.000 0.233 40 S C 1.740 176.251 174.600 -0.148 0.000 1.016 40 S CA 0.755 58.878 58.200 -0.129 0.000 0.974 40 S CB 0.021 63.140 63.200 -0.135 0.000 0.786 40 S HN 0.120 nan 8.310 nan 0.000 0.492 41 Q N 0.570 120.228 119.800 -0.237 0.000 2.403 41 Q HA 0.273 4.618 4.340 0.007 0.000 0.203 41 Q C 1.392 177.352 176.000 -0.066 0.000 0.932 41 Q CA 0.631 56.347 55.803 -0.144 0.000 0.945 41 Q CB -0.002 28.656 28.738 -0.135 0.000 1.045 41 Q HN 0.821 nan 8.270 nan 0.000 0.511 42 G N 0.643 109.409 108.800 -0.057 0.000 2.136 42 G HA2 -0.344 3.620 3.960 0.007 0.000 0.242 42 G HA3 -0.344 3.620 3.960 0.007 0.000 0.242 42 G C 0.996 175.725 174.900 -0.285 0.000 0.989 42 G CA 0.548 45.539 45.100 -0.181 0.000 0.682 42 G HN 0.470 nan 8.290 nan 0.000 0.522 43 A N 0.705 123.452 122.820 -0.121 0.000 1.940 43 A HA -0.071 4.253 4.320 0.007 0.000 0.219 43 A C 2.074 179.288 177.584 -0.615 0.000 1.176 43 A CA 2.257 54.203 52.037 -0.152 0.000 0.631 43 A CB -0.744 18.324 19.000 0.112 0.000 0.814 43 A HN 1.258 nan 8.150 nan 0.000 0.446 44 H N -0.728 117.760 119.070 -0.970 0.000 2.489 44 H HA -0.003 4.558 4.556 0.008 0.000 0.293 44 H C 1.609 176.603 175.328 -0.557 0.000 1.066 44 H CA 1.137 56.379 56.048 -1.344 0.000 1.305 44 H CB -0.459 28.778 29.762 -0.875 0.000 1.386 44 H HN 0.376 nan 8.280 nan 0.000 0.551 45 R N 1.115 121.144 120.500 -0.786 0.000 2.127 45 R HA 0.008 4.352 4.340 0.007 0.000 0.238 45 R C 2.418 178.587 176.300 -0.217 0.000 1.134 45 R CA 1.143 56.979 56.100 -0.440 0.000 0.975 45 R CB -0.730 29.336 30.300 -0.389 0.000 0.865 45 R HN 0.496 nan 8.270 nan 0.000 0.447 46 A N -0.155 122.548 122.820 -0.196 0.000 2.014 46 A HA 0.136 4.460 4.320 0.007 0.000 0.218 46 A C 1.769 179.374 177.584 0.035 0.000 1.163 46 A CA 1.529 53.539 52.037 -0.045 0.000 0.652 46 A CB -0.275 18.713 19.000 -0.019 0.000 0.808 46 A HN 0.451 nan 8.150 nan 0.000 0.449 47 G N -2.573 106.238 108.800 0.019 0.000 2.199 47 G HA2 -0.149 3.816 3.960 0.007 0.000 0.254 47 G HA3 -0.149 3.816 3.960 0.007 0.000 0.254 47 G C -0.002 175.083 174.900 0.309 0.000 0.982 47 G CA 0.614 45.812 45.100 0.164 0.000 0.632 47 G HN 1.383 nan 8.290 nan 0.000 0.529 48 L N -0.189 121.201 121.223 0.278 0.000 2.472 48 L HA 0.900 5.244 4.340 0.007 0.000 0.260 48 L C -0.490 176.528 176.870 0.245 0.000 0.963 48 L CA 0.096 55.044 54.840 0.180 0.000 0.829 48 L CB 1.904 43.938 42.059 -0.042 0.000 1.348 48 L HN 1.218 nan 8.230 nan 0.000 0.408 49 A N 3.543 126.518 122.820 0.259 0.000 2.515 49 A HA 0.764 5.089 4.320 0.007 0.000 0.296 49 A C -1.570 176.082 177.584 0.113 0.000 1.094 49 A CA -0.736 51.468 52.037 0.278 0.000 0.718 49 A CB 1.712 21.051 19.000 0.566 0.000 1.307 49 A HN 0.677 nan 8.150 nan 0.000 0.408 50 K N 0.880 121.358 120.400 0.130 0.000 2.182 50 K HA 0.680 5.004 4.320 0.007 0.000 0.262 50 K C -1.741 174.966 176.600 0.179 0.000 0.957 50 K CA -0.484 55.842 56.287 0.064 0.000 0.842 50 K CB 0.776 33.258 32.500 -0.029 0.000 1.099 50 K HN 0.507 nan 8.250 nan 0.000 0.438 51 I N 5.143 125.808 120.570 0.158 0.000 2.418 51 I HA 0.270 4.444 4.170 0.007 0.000 0.287 51 I C -0.586 175.520 176.117 -0.019 0.000 1.008 51 I CA -0.635 60.725 61.300 0.099 0.000 1.104 51 I CB 1.578 39.613 38.000 0.059 0.000 1.264 51 I HN 0.437 nan 8.210 nan 0.000 0.438 52 I N 7.938 128.381 120.570 -0.211 0.000 2.312 52 I HA 0.339 4.514 4.170 0.007 0.000 0.291 52 I C -2.138 173.751 176.117 -0.381 0.000 1.031 52 I CA -2.431 58.724 61.300 -0.241 0.000 1.293 52 I CB 0.459 38.246 38.000 -0.355 0.000 1.403 52 I HN 0.222 nan 8.210 nan 0.000 0.484 53 P HA 0.166 nan 4.420 nan 0.000 0.270 53 P C -2.422 174.511 177.300 -0.613 0.000 1.223 53 P CA -0.996 61.533 63.100 -0.952 0.000 0.785 53 P CB -0.430 30.809 31.700 -0.769 0.000 0.923 54 P HA -0.069 nan 4.420 nan 0.000 0.265 54 P C 0.929 178.175 177.300 -0.090 0.000 1.187 54 P CA 0.154 63.056 63.100 -0.330 0.000 0.766 54 P CB 0.428 31.946 31.700 -0.303 0.000 0.820 55 K N 3.214 123.600 120.400 -0.025 0.000 2.218 55 K HA -0.206 4.118 4.320 0.007 0.000 0.205 55 K C 1.055 177.701 176.600 0.078 0.000 1.046 55 K CA 1.578 57.888 56.287 0.038 0.000 0.933 55 K CB -0.304 32.212 32.500 0.026 0.000 0.728 55 K HN 0.455 nan 8.250 nan 0.000 0.454 56 E N 0.436 120.684 120.200 0.079 0.000 2.371 56 E HA -0.120 4.234 4.350 0.007 0.000 0.194 56 E C 0.423 177.115 176.600 0.154 0.000 1.012 56 E CA -0.002 56.455 56.400 0.095 0.000 0.860 56 E CB -0.410 29.334 29.700 0.072 0.000 0.811 56 E HN 0.442 nan 8.360 nan 0.000 0.502 57 W N 2.318 123.615 121.300 -0.006 0.000 2.202 57 W HA 0.282 4.940 4.660 -0.002 0.000 0.332 57 W C -0.097 176.476 176.519 0.089 0.000 1.263 57 W CA 0.206 57.582 57.345 0.052 0.000 1.223 57 W CB 0.659 30.132 29.460 0.022 0.000 1.128 57 W HN -0.301 nan 8.180 nan 0.000 0.573 58 K N 3.484 123.444 120.400 -0.733 0.000 2.502 58 K HA 0.521 4.846 4.320 0.007 0.000 0.257 58 K C 0.350 176.159 176.600 -1.318 0.000 0.938 58 K CA -0.408 55.420 56.287 -0.764 0.000 0.819 58 K CB 2.025 34.328 32.500 -0.329 0.000 1.333 58 K HN 0.461 nan 8.250 nan 0.000 0.434 59 A N 2.361 124.640 122.820 -0.901 0.000 1.897 59 A HA -0.030 4.295 4.320 0.007 0.000 0.215 59 A C 0.642 178.038 177.584 -0.312 0.000 1.181 59 A CA 1.240 52.937 52.037 -0.566 0.000 0.620 59 A CB -0.193 18.553 19.000 -0.423 0.000 0.821 59 A HN 0.795 nan 8.150 nan 0.000 0.443 60 R N -3.046 117.265 120.500 -0.315 0.000 2.747 60 R HA 0.472 4.816 4.340 0.007 0.000 0.272 60 R C 0.144 176.270 176.300 -0.291 0.000 1.032 60 R CA -0.234 55.685 56.100 -0.301 0.000 0.896 60 R CB 0.473 30.543 30.300 -0.384 0.000 1.253 60 R HN -0.086 nan 8.270 nan 0.000 0.461 61 E N 0.500 120.558 120.200 -0.237 0.000 2.031 61 E HA -0.065 4.289 4.350 0.007 0.000 0.193 61 E C 0.288 176.785 176.600 -0.172 0.000 0.994 61 E CA 2.498 58.797 56.400 -0.168 0.000 0.800 61 E CB 0.193 29.822 29.700 -0.118 0.000 0.752 61 E HN 0.697 nan 8.360 nan 0.000 0.447 62 T N -3.878 110.520 114.554 -0.259 0.000 2.762 62 T HA 0.347 4.701 4.350 0.007 0.000 0.301 62 T C -0.757 173.713 174.700 -0.385 0.000 1.299 62 T CA -0.745 61.240 62.100 -0.191 0.000 1.005 62 T CB 0.181 69.021 68.868 -0.046 0.000 1.377 62 T HN 0.041 nan 8.240 nan 0.000 0.504 63 Y N -0.051 120.265 120.300 0.026 0.000 2.720 63 Y HA 0.313 4.866 4.550 0.005 0.000 0.268 63 Y C 1.168 177.098 175.900 0.050 0.000 1.142 63 Y CA -0.671 57.452 58.100 0.038 0.000 1.193 63 Y CB 0.413 38.913 38.460 0.067 0.000 1.176 63 Y HN 0.603 nan 8.280 nan 0.000 0.542 64 D N -0.036 120.428 120.400 0.107 0.000 2.317 64 D HA -0.061 4.584 4.640 0.007 0.000 0.211 64 D C 0.236 176.572 176.300 0.061 0.000 0.966 64 D CA 0.955 55.005 54.000 0.084 0.000 0.876 64 D CB 0.010 40.840 40.800 0.049 0.000 0.927 64 D HN 0.406 nan 8.370 nan 0.000 0.519 65 N N 0.129 118.856 118.700 0.044 0.000 2.389 65 N HA 0.172 4.917 4.740 0.007 0.000 0.260 65 N C 1.090 176.623 175.510 0.039 0.000 1.191 65 N CA -0.042 53.025 53.050 0.028 0.000 0.885 65 N CB 0.401 38.889 38.487 0.003 0.000 1.162 65 N HN 0.236 nan 8.380 nan 0.000 0.512 66 I N -4.182 116.436 120.570 0.079 0.000 3.956 66 I HA 0.291 4.466 4.170 0.007 0.000 0.333 66 I C 0.914 177.063 176.117 0.053 0.000 1.302 66 I CA 0.139 61.496 61.300 0.095 0.000 1.122 66 I CB 0.362 38.477 38.000 0.192 0.000 1.013 66 I HN -0.129 nan 8.210 nan 0.000 0.405 67 S N 1.651 117.370 115.700 0.033 0.000 2.442 67 S HA -0.069 4.405 4.470 0.007 0.000 0.236 67 S C 1.598 176.178 174.600 -0.034 0.000 1.007 67 S CA 1.280 59.478 58.200 -0.004 0.000 0.965 67 S CB -0.210 62.988 63.200 -0.004 0.000 0.773 67 S HN 0.553 nan 8.310 nan 0.000 0.504 68 E N 0.597 120.783 120.200 -0.024 0.000 2.474 68 E HA 0.220 4.575 4.350 0.007 0.000 0.194 68 E C 0.442 177.017 176.600 -0.041 0.000 1.041 68 E CA -0.124 56.257 56.400 -0.031 0.000 0.874 68 E CB -0.153 29.536 29.700 -0.019 0.000 0.914 68 E HN 0.519 nan 8.360 nan 0.000 0.498 69 I N 2.105 122.646 120.570 -0.048 0.000 2.775 69 I HA -0.124 4.051 4.170 0.007 0.000 0.290 69 I C 0.586 176.640 176.117 -0.106 0.000 1.203 69 I CA 0.323 61.589 61.300 -0.057 0.000 1.433 69 I CB 0.415 38.395 38.000 -0.035 0.000 1.354 69 I HN -0.031 nan 8.210 nan 0.000 0.579 70 L N 7.704 128.883 121.223 -0.074 0.000 2.295 70 L HA 0.491 4.836 4.340 0.007 0.000 0.285 70 L C -0.341 176.476 176.870 -0.088 0.000 1.035 70 L CA -0.653 54.140 54.840 -0.078 0.000 0.806 70 L CB 1.461 43.493 42.059 -0.045 0.000 1.214 70 L HN 0.514 nan 8.230 nan 0.000 0.426 71 I N 5.298 125.800 120.570 -0.113 0.000 2.313 71 I HA 0.169 4.344 4.170 0.007 0.000 0.286 71 I C 1.266 177.342 176.117 -0.069 0.000 1.091 71 I CA -0.228 61.008 61.300 -0.108 0.000 1.216 71 I CB 1.465 39.363 38.000 -0.171 0.000 1.434 71 I HN 0.762 nan 8.210 nan 0.000 0.487 72 A N 4.152 126.940 122.820 -0.052 0.000 1.908 72 A HA -0.078 4.247 4.320 0.007 0.000 0.218 72 A C 1.206 178.769 177.584 -0.036 0.000 1.181 72 A CA 1.509 53.524 52.037 -0.037 0.000 0.627 72 A CB -0.178 18.805 19.000 -0.028 0.000 0.818 72 A HN 0.589 nan 8.150 nan 0.000 0.445 73 T N 1.163 115.686 114.554 -0.051 0.000 3.209 73 T HA 0.440 4.795 4.350 0.007 0.000 0.366 73 T C -2.966 171.685 174.700 -0.083 0.000 1.293 73 T CA -1.026 61.045 62.100 -0.049 0.000 1.417 73 T CB 1.377 70.222 68.868 -0.038 0.000 1.013 73 T HN 0.070 nan 8.240 nan 0.000 0.572 74 P HA 0.308 nan 4.420 nan 0.000 0.269 74 P C -0.713 176.554 177.300 -0.055 0.000 1.215 74 P CA -0.413 62.645 63.100 -0.070 0.000 0.780 74 P CB 0.699 32.407 31.700 0.014 0.000 0.898 75 L N 1.964 123.144 121.223 -0.072 0.000 2.376 75 L HA 0.398 4.742 4.340 0.007 0.000 0.275 75 L C 0.243 177.144 176.870 0.053 0.000 0.987 75 L CA -0.681 54.133 54.840 -0.044 0.000 0.828 75 L CB 1.882 43.814 42.059 -0.211 0.000 1.249 75 L HN 0.351 nan 8.230 nan 0.000 0.409 76 Q N 3.244 123.066 119.800 0.037 0.000 2.296 76 Q HA 0.252 4.596 4.340 0.007 0.000 0.257 76 Q C -0.895 175.092 176.000 -0.022 0.000 0.942 76 Q CA -0.459 55.353 55.803 0.016 0.000 0.939 76 Q CB 1.129 29.873 28.738 0.009 0.000 1.198 76 Q HN 0.516 nan 8.270 nan 0.000 0.429 77 Q N 3.051 122.826 119.800 -0.040 0.000 2.406 77 Q HA 0.281 4.626 4.340 0.007 0.000 0.242 77 Q C -1.018 174.878 176.000 -0.173 0.000 1.036 77 Q CA -0.420 55.356 55.803 -0.044 0.000 0.904 77 Q CB 1.211 29.900 28.738 -0.082 0.000 1.244 77 Q HN 0.415 nan 8.270 nan 0.000 0.478 78 V N 1.881 121.584 119.914 -0.352 0.000 2.407 78 V HA 0.561 4.685 4.120 0.007 0.000 0.278 78 V C 0.151 176.102 176.094 -0.239 0.000 1.037 78 V CA -0.688 61.371 62.300 -0.401 0.000 0.900 78 V CB 1.168 32.550 31.823 -0.735 0.000 0.983 78 V HN 0.755 nan 8.190 nan 0.000 0.459 79 A N 4.049 126.770 122.820 -0.165 0.000 2.303 79 A HA 0.854 5.178 4.320 0.007 0.000 0.317 79 A C 0.058 177.633 177.584 -0.016 0.000 1.149 79 A CA -0.407 51.582 52.037 -0.080 0.000 0.822 79 A CB 1.060 19.834 19.000 -0.376 0.000 1.131 79 A HN 0.744 nan 8.150 nan 0.000 0.493 80 S N -0.352 115.415 115.700 0.113 0.000 2.538 80 S HA 0.875 5.349 4.470 0.007 0.000 0.288 80 S C 0.264 174.965 174.600 0.168 0.000 1.108 80 S CA 0.154 58.423 58.200 0.114 0.000 0.971 80 S CB 1.703 64.996 63.200 0.156 0.000 1.041 80 S HN 2.244 nan 8.310 nan 0.000 0.483 81 G N 2.743 111.602 108.800 0.099 0.000 2.225 81 G HA2 0.097 4.061 3.960 0.007 0.000 0.203 81 G HA3 0.097 4.061 3.960 0.007 0.000 0.203 81 G C -1.364 173.571 174.900 0.058 0.000 1.335 81 G CA -0.537 44.640 45.100 0.129 0.000 1.183 81 G HN 0.880 nan 8.290 nan 0.000 0.488 82 R N -0.617 119.940 120.500 0.094 0.000 2.919 82 R HA 0.846 5.190 4.340 0.007 0.000 0.260 82 R C 1.450 177.799 176.300 0.082 0.000 1.067 82 R CA 0.243 56.371 56.100 0.047 0.000 1.003 82 R CB 1.454 31.783 30.300 0.049 0.000 1.192 82 R HN 1.454 nan 8.270 nan 0.000 0.488 83 A N 0.669 123.508 122.820 0.031 0.000 1.903 83 A HA -0.156 4.169 4.320 0.007 0.000 0.219 83 A C 1.905 179.683 177.584 0.323 0.000 1.191 83 A CA 2.075 54.141 52.037 0.048 0.000 0.638 83 A CB -1.337 17.711 19.000 0.080 0.000 0.823 83 A HN 0.893 nan 8.150 nan 0.000 0.451 84 G N -2.312 106.648 108.800 0.267 0.000 2.986 84 G HA2 0.392 4.357 3.960 0.007 0.000 0.213 84 G HA3 0.392 4.357 3.960 0.007 0.000 0.213 84 G C -0.067 174.961 174.900 0.214 0.000 1.156 84 G CA 0.785 46.027 45.100 0.237 0.000 0.763 84 G HN 0.439 nan 8.290 nan 0.000 0.547 85 V N 1.389 121.469 119.914 0.276 0.000 2.568 85 V HA 0.533 4.657 4.120 0.007 0.000 0.276 85 V C -1.150 175.150 176.094 0.342 0.000 1.002 85 V CA -0.884 61.515 62.300 0.164 0.000 0.879 85 V CB 0.379 32.142 31.823 -0.100 0.000 1.040 85 V HN 0.320 nan 8.190 nan 0.000 0.457 86 F N 1.469 121.627 119.950 0.347 0.000 2.662 86 F HA 0.952 5.484 4.527 0.007 0.000 0.312 86 F C -0.113 175.900 175.800 0.356 0.000 1.113 86 F CA -0.742 57.436 58.000 0.296 0.000 0.951 86 F CB 1.721 40.787 39.000 0.109 0.000 1.344 86 F HN 0.330 nan 8.300 nan 0.000 0.462 87 T N -0.579 114.240 114.554 0.442 0.000 2.950 87 T HA 0.715 5.069 4.350 0.007 0.000 0.288 87 T C -1.137 173.742 174.700 0.299 0.000 1.035 87 T CA -0.755 61.473 62.100 0.214 0.000 1.028 87 T CB 1.900 70.859 68.868 0.153 0.000 1.109 87 T HN 0.986 nan 8.240 nan 0.000 0.514 88 Q N 0.408 120.308 119.800 0.165 0.000 2.397 88 Q HA 0.640 4.985 4.340 0.007 0.000 0.275 88 Q C -1.627 174.417 176.000 0.075 0.000 1.090 88 Q CA -1.260 54.620 55.803 0.128 0.000 0.809 88 Q CB 1.854 30.658 28.738 0.110 0.000 1.362 88 Q HN 0.895 nan 8.270 nan 0.000 0.431 89 Y N -2.040 118.258 120.300 -0.005 0.000 2.598 89 Y HA 0.601 5.156 4.550 0.007 0.000 0.340 89 Y C -1.212 174.739 175.900 0.086 0.000 1.038 89 Y CA -1.224 56.844 58.100 -0.054 0.000 1.100 89 Y CB 1.691 40.148 38.460 -0.006 0.000 1.281 89 Y HN 0.722 nan 8.280 nan 0.000 0.488 90 H N 1.982 121.174 119.070 0.204 0.000 2.581 90 H HA 0.318 4.878 4.556 0.007 0.000 0.308 90 H C -0.918 174.510 175.328 0.166 0.000 1.040 90 H CA -1.072 55.038 56.048 0.104 0.000 1.231 90 H CB 1.434 31.277 29.762 0.134 0.000 1.396 90 H HN 0.495 nan 8.280 nan 0.000 0.467 91 K N 3.922 124.430 120.400 0.180 0.000 2.211 91 K HA 0.203 4.527 4.320 0.007 0.000 0.275 91 K C -0.595 176.074 176.600 0.115 0.000 1.024 91 K CA -0.760 55.638 56.287 0.185 0.000 0.887 91 K CB 0.715 33.293 32.500 0.130 0.000 1.084 91 K HN 0.503 nan 8.250 nan 0.000 0.463 92 K N 3.763 124.227 120.400 0.106 0.000 2.322 92 K HA 0.127 4.452 4.320 0.007 0.000 0.283 92 K C -0.215 176.414 176.600 0.048 0.000 1.042 92 K CA -0.340 55.984 56.287 0.060 0.000 0.958 92 K CB 0.785 33.316 32.500 0.051 0.000 0.984 92 K HN 0.349 nan 8.250 nan 0.000 0.473 93 K N 2.450 122.869 120.400 0.031 0.000 2.211 93 K HA 0.314 4.639 4.320 0.007 0.000 0.237 93 K C -0.135 176.477 176.600 0.020 0.000 1.002 93 K CA -0.804 55.502 56.287 0.031 0.000 0.885 93 K CB 1.025 33.546 32.500 0.034 0.000 1.136 93 K HN 0.379 nan 8.250 nan 0.000 0.448 94 K N 0.766 121.179 120.400 0.022 0.000 2.319 94 K HA 0.211 4.535 4.320 0.007 0.000 0.265 94 K C 0.181 176.786 176.600 0.009 0.000 1.000 94 K CA -0.218 56.077 56.287 0.014 0.000 0.943 94 K CB 0.459 32.968 32.500 0.016 0.000 0.950 94 K HN 0.673 nan 8.250 nan 0.000 0.485 95 A N 3.245 126.065 122.820 -0.000 0.000 2.520 95 A HA 0.206 4.531 4.320 0.007 0.000 0.235 95 A C 0.155 177.736 177.584 -0.004 0.000 1.065 95 A CA 0.315 52.346 52.037 -0.009 0.000 0.764 95 A CB -0.241 18.750 19.000 -0.015 0.000 1.002 95 A HN 0.801 nan 8.150 nan 0.000 0.502 96 M N 0.840 120.434 119.600 -0.010 0.000 2.520 96 M HA 0.590 5.075 4.480 0.007 0.000 0.280 96 M C -0.203 176.077 176.300 -0.034 0.000 1.232 96 M CA -0.446 54.852 55.300 -0.004 0.000 0.892 96 M CB 1.666 34.287 32.600 0.035 0.000 1.728 96 M HN 0.718 nan 8.290 nan 0.000 0.475 97 T N -0.736 113.795 114.554 -0.038 0.000 2.828 97 T HA 0.346 4.700 4.350 0.007 0.000 0.290 97 T C 1.069 175.714 174.700 -0.092 0.000 1.019 97 T CA -0.672 61.384 62.100 -0.074 0.000 1.031 97 T CB 1.128 69.961 68.868 -0.058 0.000 1.001 97 T HN 0.527 nan 8.240 nan 0.000 0.531 98 V N 2.278 122.078 119.914 -0.189 0.000 2.332 98 V HA -0.063 4.062 4.120 0.007 0.000 0.248 98 V C 2.916 178.975 176.094 -0.059 0.000 1.055 98 V CA 2.396 64.552 62.300 -0.240 0.000 1.038 98 V CB -1.631 29.933 31.823 -0.430 0.000 0.651 98 V HN 1.135 nan 8.190 nan 0.000 0.450 99 G N -0.468 108.296 108.800 -0.060 0.000 2.476 99 G HA2 -0.281 3.684 3.960 0.007 0.000 0.218 99 G HA3 -0.281 3.684 3.960 0.007 0.000 0.218 99 G C 1.467 176.341 174.900 -0.043 0.000 1.164 99 G CA 1.087 46.155 45.100 -0.054 0.000 0.768 99 G HN 0.582 nan 8.290 nan 0.000 0.560 100 E N -0.876 119.310 120.200 -0.022 0.000 2.106 100 E HA -0.109 4.245 4.350 0.007 0.000 0.192 100 E C 2.085 178.699 176.600 0.024 0.000 0.984 100 E CA 0.831 57.230 56.400 -0.001 0.000 0.806 100 E CB -0.250 29.448 29.700 -0.003 0.000 0.750 100 E HN 0.603 nan 8.360 nan 0.000 0.458 101 Y N 1.750 122.007 120.300 -0.071 0.000 2.145 101 Y HA -0.215 4.341 4.550 0.011 0.000 0.286 101 Y C 2.451 178.305 175.900 -0.076 0.000 1.145 101 Y CA 1.712 59.783 58.100 -0.048 0.000 1.148 101 Y CB 0.043 38.481 38.460 -0.037 0.000 0.981 101 Y HN -0.178 nan 8.280 nan 0.000 0.507 102 R N -0.686 119.702 120.500 -0.187 0.000 2.083 102 R HA -0.256 4.089 4.340 0.007 0.000 0.237 102 R C 2.446 178.507 176.300 -0.398 0.000 1.137 102 R CA 1.917 57.629 56.100 -0.647 0.000 0.951 102 R CB -0.928 28.858 30.300 -0.857 0.000 0.851 102 R HN 0.550 nan 8.270 nan 0.000 0.434 103 H N 0.586 119.487 119.070 -0.282 0.000 2.352 103 H HA -0.147 4.413 4.556 0.007 0.000 0.299 103 H C 2.105 177.344 175.328 -0.149 0.000 1.097 103 H CA 1.725 57.667 56.048 -0.177 0.000 1.311 103 H CB 0.003 29.696 29.762 -0.115 0.000 1.377 103 H HN 0.249 nan 8.280 nan 0.000 0.504 104 L N 0.417 121.556 121.223 -0.140 0.000 2.017 104 L HA -0.148 4.197 4.340 0.007 0.000 0.208 104 L C 2.777 179.530 176.870 -0.195 0.000 1.073 104 L CA 1.418 56.164 54.840 -0.157 0.000 0.745 104 L CB -0.887 41.040 42.059 -0.221 0.000 0.894 104 L HN 0.304 nan 8.230 nan 0.000 0.432 105 A N 0.125 122.727 122.820 -0.364 0.000 1.948 105 A HA -0.256 4.069 4.320 0.007 0.000 0.220 105 A C 1.720 179.297 177.584 -0.012 0.000 1.177 105 A CA 2.116 54.042 52.037 -0.185 0.000 0.636 105 A CB -0.601 18.328 19.000 -0.119 0.000 0.815 105 A HN 0.589 nan 8.150 nan 0.000 0.449 106 N N 0.127 118.760 118.700 -0.112 0.000 2.398 106 N HA 0.016 4.760 4.740 0.007 0.000 0.188 106 N C 0.629 176.074 175.510 -0.107 0.000 1.122 106 N CA 0.748 53.743 53.050 -0.092 0.000 0.866 106 N CB -0.116 38.281 38.487 -0.151 0.000 0.970 106 N HN 0.623 nan 8.380 nan 0.000 0.462 107 S N -0.077 115.564 115.700 -0.098 0.000 2.600 107 S HA 0.207 4.682 4.470 0.007 0.000 0.265 107 S C 1.314 175.902 174.600 -0.020 0.000 1.325 107 S CA -0.483 57.666 58.200 -0.084 0.000 1.002 107 S CB 1.674 64.848 63.200 -0.043 0.000 0.921 107 S HN -0.015 nan 8.310 nan 0.000 0.554 108 K N 0.876 121.253 120.400 -0.038 0.000 2.074 108 K HA -0.195 4.130 4.320 0.007 0.000 0.209 108 K C 2.192 178.757 176.600 -0.059 0.000 1.048 108 K CA 1.844 58.109 56.287 -0.036 0.000 0.926 108 K CB -0.293 32.183 32.500 -0.039 0.000 0.713 108 K HN 0.683 nan 8.250 nan 0.000 0.444 109 K N -0.141 120.185 120.400 -0.123 0.000 2.074 109 K HA -0.188 4.136 4.320 0.007 0.000 0.209 109 K C 1.226 177.586 176.600 -0.401 0.000 1.048 109 K CA 1.727 57.816 56.287 -0.329 0.000 0.926 109 K CB 0.023 32.194 32.500 -0.549 0.000 0.713 109 K HN 0.227 nan 8.250 nan 0.000 0.444 110 Y N 0.394 120.719 120.300 0.041 0.000 2.445 110 Y HA 0.108 4.663 4.550 0.009 0.000 0.247 110 Y C 0.161 176.168 175.900 0.178 0.000 1.129 110 Y CA -0.798 57.361 58.100 0.098 0.000 1.251 110 Y CB 0.429 38.911 38.460 0.036 0.000 1.176 110 Y HN 0.103 nan 8.280 nan 0.000 0.522 111 Q N 0.814 120.740 119.800 0.209 0.000 2.392 111 Q HA 0.153 4.498 4.340 0.007 0.000 0.262 111 Q C -0.161 175.878 176.000 0.064 0.000 1.003 111 Q CA -0.195 55.690 55.803 0.137 0.000 0.888 111 Q CB 0.510 29.275 28.738 0.046 0.000 1.260 111 Q HN 0.069 nan 8.270 nan 0.000 0.435 112 T N 4.474 118.995 114.554 -0.055 0.000 2.905 112 T HA 0.101 4.455 4.350 0.007 0.000 0.299 112 T C -1.931 172.548 174.700 -0.369 0.000 1.024 112 T CA -0.659 61.144 62.100 -0.495 0.000 1.151 112 T CB -0.079 68.620 68.868 -0.281 0.000 0.987 112 T HN 0.572 nan 8.240 nan 0.000 0.535 113 P HA 0.290 nan 4.420 nan 0.000 0.276 113 P C -2.649 174.632 177.300 -0.032 0.000 1.244 113 P CA -1.883 61.097 63.100 -0.200 0.000 0.801 113 P CB -0.340 31.259 31.700 -0.168 0.000 1.006 114 P HA 0.082 nan 4.420 nan 0.000 0.269 114 P C -0.452 176.912 177.300 0.106 0.000 1.209 114 P CA 0.870 63.988 63.100 0.030 0.000 0.776 114 P CB 0.176 31.865 31.700 -0.019 0.000 0.876 115 H N 0.161 119.197 119.070 -0.057 0.000 3.042 115 H HA 0.257 4.818 4.556 0.007 0.000 0.346 115 H C 0.187 175.515 175.328 -0.000 0.000 1.294 115 H CA -0.705 55.326 56.048 -0.028 0.000 1.141 115 H CB 0.562 30.298 29.762 -0.044 0.000 1.872 115 H HN 0.185 nan 8.280 nan 0.000 0.541 116 Q N 0.990 120.826 119.800 0.060 0.000 2.083 116 Q HA 0.022 4.366 4.340 0.007 0.000 0.198 116 Q C 0.246 176.248 176.000 0.004 0.000 0.969 116 Q CA 1.555 57.361 55.803 0.004 0.000 0.838 116 Q CB 0.188 28.953 28.738 0.044 0.000 0.900 116 Q HN 0.857 nan 8.270 nan 0.000 0.436 117 N N -3.529 115.260 118.700 0.149 0.000 3.356 117 N HA 0.079 4.823 4.740 0.007 0.000 0.246 117 N C 0.223 175.953 175.510 0.366 0.000 1.480 117 N CA -0.619 52.510 53.050 0.132 0.000 0.877 117 N CB -0.278 38.213 38.487 0.008 0.000 1.431 117 N HN -0.168 nan 8.380 nan 0.000 0.500 118 F N 0.360 120.457 119.950 0.244 0.000 2.120 118 F HA -0.212 4.321 4.527 0.009 0.000 0.300 118 F C 2.737 178.680 175.800 0.237 0.000 1.095 118 F CA 1.632 59.787 58.000 0.258 0.000 1.249 118 F CB -0.053 39.118 39.000 0.285 0.000 0.995 118 F HN 0.705 nan 8.300 nan 0.000 0.480 119 E N 0.895 121.331 120.200 0.394 0.000 2.077 119 E HA -0.280 4.074 4.350 0.007 0.000 0.193 119 E C 1.732 178.505 176.600 0.287 0.000 0.989 119 E CA 1.625 58.218 56.400 0.323 0.000 0.800 119 E CB -0.198 29.648 29.700 0.242 0.000 0.746 119 E HN 0.270 nan 8.360 nan 0.000 0.452 120 D N 0.454 121.002 120.400 0.247 0.000 2.104 120 D HA -0.165 4.479 4.640 0.007 0.000 0.194 120 D C 2.103 178.524 176.300 0.202 0.000 0.994 120 D CA 0.896 55.024 54.000 0.213 0.000 0.830 120 D CB -0.216 40.701 40.800 0.195 0.000 0.959 120 D HN 0.224 nan 8.370 nan 0.000 0.452 121 L N 0.328 121.652 121.223 0.168 0.000 2.083 121 L HA -0.142 4.203 4.340 0.007 0.000 0.209 121 L C 2.409 179.416 176.870 0.228 0.000 1.083 121 L CA 1.442 56.292 54.840 0.017 0.000 0.752 121 L CB -0.426 41.461 42.059 -0.287 0.000 0.899 121 L HN 0.235 nan 8.230 nan 0.000 0.433 122 E N 0.124 120.539 120.200 0.357 0.000 2.077 122 E HA -0.299 4.056 4.350 0.007 0.000 0.193 122 E C 2.310 179.185 176.600 0.458 0.000 0.989 122 E CA 1.168 57.871 56.400 0.504 0.000 0.800 122 E CB -0.017 30.073 29.700 0.650 0.000 0.746 122 E HN 0.292 nan 8.360 nan 0.000 0.452 123 R N 0.697 121.419 120.500 0.369 0.000 2.080 123 R HA -0.185 4.160 4.340 0.007 0.000 0.236 123 R C 2.256 178.712 176.300 0.260 0.000 1.137 123 R CA 2.081 58.370 56.100 0.314 0.000 0.943 123 R CB -0.065 30.376 30.300 0.234 0.000 0.846 123 R HN 0.065 nan 8.270 nan 0.000 0.431 124 K N -0.699 119.835 120.400 0.224 0.000 2.063 124 K HA -0.232 4.093 4.320 0.007 0.000 0.208 124 K C 2.053 178.744 176.600 0.153 0.000 1.048 124 K CA 1.821 58.230 56.287 0.204 0.000 0.928 124 K CB -0.431 32.204 32.500 0.225 0.000 0.713 124 K HN 0.264 nan 8.250 nan 0.000 0.442 125 Y N 0.076 120.367 120.300 -0.014 0.000 2.097 125 Y HA -0.284 4.271 4.550 0.008 0.000 0.282 125 Y C 1.729 177.331 175.900 -0.497 0.000 1.152 125 Y CA 1.705 59.483 58.100 -0.536 0.000 1.136 125 Y CB -0.400 37.283 38.460 -1.294 0.000 0.975 125 Y HN 0.094 nan 8.280 nan 0.000 0.498 126 W N 0.696 121.956 121.300 -0.066 0.000 2.467 126 W HA -0.022 4.643 4.660 0.007 0.000 0.275 126 W C 2.579 179.034 176.519 -0.107 0.000 1.239 126 W CA 1.184 58.484 57.345 -0.076 0.000 1.266 126 W CB -0.163 29.369 29.460 0.120 0.000 1.112 126 W HN -0.038 nan 8.180 nan 0.000 0.576 127 K N 0.233 120.716 120.400 0.137 0.000 2.062 127 K HA -0.123 4.201 4.320 0.007 0.000 0.205 127 K C 1.319 177.951 176.600 0.054 0.000 1.051 127 K CA 1.437 57.790 56.287 0.109 0.000 0.941 127 K CB -0.064 32.508 32.500 0.120 0.000 0.719 127 K HN 0.068 nan 8.250 nan 0.000 0.440 128 N N -0.205 118.455 118.700 -0.067 0.000 2.273 128 N HA -0.038 4.707 4.740 0.007 0.000 0.192 128 N C 1.409 176.745 175.510 -0.291 0.000 1.132 128 N CA 0.164 53.200 53.050 -0.022 0.000 0.887 128 N CB 0.195 38.693 38.487 0.018 0.000 1.048 128 N HN 0.079 nan 8.380 nan 0.000 0.490 129 R N 2.782 122.868 120.500 -0.691 0.000 2.140 129 R HA -0.120 4.224 4.340 0.007 0.000 0.250 129 R C 1.988 177.802 176.300 -0.811 0.000 1.150 129 R CA 1.571 57.090 56.100 -0.968 0.000 0.966 129 R CB -0.997 28.327 30.300 -1.627 0.000 0.869 129 R HN 0.438 nan 8.270 nan 0.000 0.445 130 I N -2.532 117.477 120.570 -0.936 0.000 2.756 130 I HA -0.115 4.059 4.170 0.007 0.000 0.262 130 I C 0.964 176.611 176.117 -0.784 0.000 1.225 130 I CA 1.206 61.906 61.300 -1.000 0.000 1.472 130 I CB -0.428 36.928 38.000 -1.074 0.000 1.094 130 I HN 0.070 nan 8.210 nan 0.000 0.454 131 Y N 1.618 121.734 120.300 -0.306 0.000 2.490 131 Y HA 0.273 4.828 4.550 0.008 0.000 0.281 131 Y C 0.258 176.046 175.900 -0.186 0.000 1.174 131 Y CA -0.388 57.591 58.100 -0.202 0.000 1.295 131 Y CB -0.246 38.121 38.460 -0.155 0.000 1.062 131 Y HN 0.308 nan 8.280 nan 0.000 0.522 132 N N -1.326 117.277 118.700 -0.161 0.000 2.405 132 N HA 0.437 5.182 4.740 0.007 0.000 0.285 132 N C -1.186 174.230 175.510 -0.157 0.000 1.262 132 N CA -0.754 52.216 53.050 -0.133 0.000 0.773 132 N CB 1.820 40.221 38.487 -0.144 0.000 1.490 132 N HN -0.300 nan 8.380 nan 0.000 0.486 133 S N 1.562 117.226 115.700 -0.060 0.000 2.542 133 S HA 0.413 4.888 4.470 0.007 0.000 0.245 133 S C -2.665 171.977 174.600 0.070 0.000 1.325 133 S CA -0.937 57.234 58.200 -0.049 0.000 1.176 133 S CB 0.825 63.991 63.200 -0.056 0.000 1.045 133 S HN 0.404 nan 8.310 nan 0.000 0.481 134 P HA 0.434 nan 4.420 nan 0.000 0.276 134 P C -0.739 176.535 177.300 -0.044 0.000 1.252 134 P CA -0.543 62.567 63.100 0.017 0.000 0.802 134 P CB 0.946 32.603 31.700 -0.072 0.000 1.035 135 I N 1.280 121.796 120.570 -0.091 0.000 2.474 135 I HA 0.442 4.616 4.170 0.007 0.000 0.294 135 I C -0.203 176.113 176.117 0.330 0.000 1.005 135 I CA -0.964 60.368 61.300 0.053 0.000 1.113 135 I CB 1.533 39.494 38.000 -0.065 0.000 1.289 135 I HN 0.498 nan 8.210 nan 0.000 0.436 136 Y N 2.919 123.243 120.300 0.041 0.000 2.615 136 Y HA 0.833 5.388 4.550 0.008 0.000 0.341 136 Y C -0.396 175.448 175.900 -0.094 0.000 1.089 136 Y CA -1.321 56.795 58.100 0.027 0.000 1.049 136 Y CB 1.836 40.291 38.460 -0.008 0.000 1.296 136 Y HN 0.499 nan 8.280 nan 0.000 0.470 137 G N 1.134 109.735 108.800 -0.332 0.000 2.377 137 G HA2 0.616 4.581 3.960 0.007 0.000 0.316 137 G HA3 0.616 4.581 3.960 0.007 0.000 0.316 137 G C -1.253 173.402 174.900 -0.409 0.000 1.115 137 G CA -0.435 44.455 45.100 -0.351 0.000 0.952 137 G HN 0.941 nan 8.290 nan 0.000 0.441 138 A N 3.097 125.556 122.820 -0.600 0.000 2.350 138 A HA 0.703 5.028 4.320 0.007 0.000 0.324 138 A C 0.213 177.556 177.584 -0.402 0.000 1.118 138 A CA -0.540 51.203 52.037 -0.489 0.000 0.783 138 A CB 0.761 19.392 19.000 -0.616 0.000 1.236 138 A HN 0.733 nan 8.150 nan 0.000 0.457 139 D N 0.205 120.213 120.400 -0.654 0.000 2.723 139 D HA -0.147 4.498 4.640 0.007 0.000 0.236 139 D C -0.453 175.834 176.300 -0.023 0.000 1.138 139 D CA 1.143 54.921 54.000 -0.370 0.000 0.676 139 D CB -1.314 39.336 40.800 -0.251 0.000 1.069 139 D HN 0.555 nan 8.370 nan 0.000 0.430 140 I N 0.944 121.441 120.570 -0.121 0.000 2.322 140 I HA 0.008 4.182 4.170 0.007 0.000 0.292 140 I C 0.846 176.987 176.117 0.038 0.000 1.060 140 I CA -0.114 61.184 61.300 -0.003 0.000 1.309 140 I CB 0.894 38.897 38.000 0.005 0.000 1.415 140 I HN -0.169 nan 8.210 nan 0.000 0.492 141 S N 4.740 120.450 115.700 0.016 0.000 2.525 141 S HA 0.517 4.992 4.470 0.007 0.000 0.285 141 S C 0.497 175.032 174.600 -0.109 0.000 1.283 141 S CA -0.099 57.983 58.200 -0.197 0.000 1.072 141 S CB 0.665 63.732 63.200 -0.222 0.000 0.867 141 S HN 0.976 nan 8.310 nan 0.000 0.492 142 G N 1.157 109.885 108.800 -0.120 0.000 2.321 142 G HA2 0.437 4.401 3.960 0.007 0.000 0.298 142 G HA3 0.437 4.401 3.960 0.007 0.000 0.298 142 G C -1.431 173.473 174.900 0.007 0.000 1.385 142 G CA -0.569 44.509 45.100 -0.037 0.000 0.856 142 G HN 0.724 nan 8.290 nan 0.000 0.584 143 S N -1.265 114.459 115.700 0.040 0.000 2.540 143 S HA 0.606 5.080 4.470 0.007 0.000 0.275 143 S C 0.351 174.985 174.600 0.056 0.000 1.123 143 S CA -0.685 57.581 58.200 0.110 0.000 0.907 143 S CB 1.356 64.638 63.200 0.136 0.000 1.081 143 S HN 0.734 nan 8.310 nan 0.000 0.476 144 L N 3.316 124.534 121.223 -0.008 0.000 2.667 144 L HA 0.402 4.747 4.340 0.007 0.000 0.232 144 L C -0.536 176.230 176.870 -0.172 0.000 1.138 144 L CA -0.020 54.691 54.840 -0.215 0.000 0.921 144 L CB -0.144 41.559 42.059 -0.593 0.000 1.180 144 L HN 0.520 nan 8.230 nan 0.000 0.487 145 F N 1.019 121.010 119.950 0.069 0.000 2.456 145 F HA 0.048 4.582 4.527 0.012 0.000 0.358 145 F C 1.262 177.017 175.800 -0.076 0.000 1.095 145 F CA -0.318 57.695 58.000 0.021 0.000 1.216 145 F CB 0.283 39.276 39.000 -0.012 0.000 1.125 145 F HN -0.021 nan 8.300 nan 0.000 0.549 146 D N 3.472 123.903 120.400 0.053 0.000 2.493 146 D HA -0.094 4.551 4.640 0.007 0.000 0.240 146 D C 1.207 177.524 176.300 0.029 0.000 1.142 146 D CA 0.243 54.242 54.000 -0.001 0.000 0.872 146 D CB 0.707 41.473 40.800 -0.056 0.000 1.173 146 D HN 0.783 nan 8.370 nan 0.000 0.467 147 E N 2.770 122.988 120.200 0.031 0.000 2.169 147 E HA -0.253 4.102 4.350 0.007 0.000 0.202 147 E C 1.078 177.752 176.600 0.122 0.000 1.016 147 E CA 1.301 57.752 56.400 0.085 0.000 0.817 147 E CB 0.199 29.940 29.700 0.067 0.000 0.736 147 E HN 0.491 nan 8.360 nan 0.000 0.462 148 N N -0.142 118.594 118.700 0.060 0.000 2.412 148 N HA -0.034 4.711 4.740 0.007 0.000 0.184 148 N C -0.160 175.381 175.510 0.051 0.000 1.101 148 N CA 0.359 53.440 53.050 0.052 0.000 0.881 148 N CB 0.381 38.879 38.487 0.017 0.000 0.969 148 N HN -0.014 nan 8.380 nan 0.000 0.459 149 T N 1.615 116.196 114.554 0.045 0.000 2.784 149 T HA 0.109 4.463 4.350 0.007 0.000 0.291 149 T C 1.225 176.000 174.700 0.125 0.000 0.942 149 T CA 0.268 62.401 62.100 0.055 0.000 1.161 149 T CB 0.961 69.862 68.868 0.056 0.000 0.885 149 T HN 0.111 nan 8.240 nan 0.000 0.534 150 K N 2.026 122.516 120.400 0.150 0.000 2.334 150 K HA 0.105 4.430 4.320 0.007 0.000 0.195 150 K C 0.719 177.412 176.600 0.156 0.000 1.045 150 K CA 0.504 56.880 56.287 0.149 0.000 1.004 150 K CB 0.474 33.041 32.500 0.111 0.000 0.837 150 K HN 0.566 nan 8.250 nan 0.000 0.510 151 Q N -0.218 119.753 119.800 0.284 0.000 2.293 151 Q HA 0.111 4.456 4.340 0.007 0.000 0.261 151 Q C -1.107 175.077 176.000 0.305 0.000 0.960 151 Q CA -0.685 55.270 55.803 0.253 0.000 0.882 151 Q CB 1.081 30.016 28.738 0.328 0.000 1.275 151 Q HN 0.122 nan 8.270 nan 0.000 0.445 152 W N 0.957 121.982 121.300 -0.457 0.000 4.849 152 W HA -0.241 4.429 4.660 0.016 0.000 0.358 152 W C 0.042 176.269 176.519 -0.486 0.000 1.331 152 W CA 0.341 57.317 57.345 -0.614 0.000 0.844 152 W CB -1.594 27.194 29.460 -1.119 0.000 2.434 152 W HN 0.540 nan 8.180 nan 0.000 1.458 153 N N 1.688 120.155 118.700 -0.388 0.000 2.401 153 N HA 0.150 4.894 4.740 0.007 0.000 0.255 153 N C 1.033 176.049 175.510 -0.823 0.000 1.110 153 N CA 0.123 52.700 53.050 -0.788 0.000 0.949 153 N CB 0.512 38.717 38.487 -0.471 0.000 1.110 153 N HN 0.271 nan 8.380 nan 0.000 0.490 154 L N 2.310 122.900 121.223 -1.055 0.000 2.265 154 L HA -0.064 4.280 4.340 0.007 0.000 0.215 154 L C 1.945 178.636 176.870 -0.299 0.000 1.117 154 L CA 1.109 55.648 54.840 -0.502 0.000 0.782 154 L CB -0.292 41.686 42.059 -0.135 0.000 0.914 154 L HN 0.558 nan 8.230 nan 0.000 0.441 155 G N -2.258 106.363 108.800 -0.298 0.000 2.985 155 G HA2 -0.110 3.854 3.960 0.007 0.000 0.209 155 G HA3 -0.110 3.854 3.960 0.007 0.000 0.209 155 G C 0.868 175.750 174.900 -0.030 0.000 1.165 155 G CA -0.048 44.958 45.100 -0.156 0.000 0.776 155 G HN 0.360 nan 8.290 nan 0.000 0.541 156 H N -0.384 118.540 119.070 -0.244 0.000 2.674 156 H HA 0.365 4.890 4.556 -0.051 0.000 0.274 156 H C 0.839 175.983 175.328 -0.307 0.000 1.121 156 H CA -0.837 55.073 56.048 -0.230 0.000 1.132 156 H CB 0.065 29.704 29.762 -0.205 0.000 1.606 156 H HN 0.164 nan 8.280 nan 0.000 0.558 157 L N 0.123 121.178 121.223 -0.280 0.000 2.453 157 L HA 0.292 4.637 4.340 0.007 0.000 0.261 157 L C 1.342 178.063 176.870 -0.249 0.000 1.179 157 L CA -0.548 54.039 54.840 -0.421 0.000 0.813 157 L CB 0.578 42.263 42.059 -0.623 0.000 1.110 157 L HN 0.231 nan 8.230 nan 0.000 0.466 158 G N 0.242 108.901 108.800 -0.235 0.000 2.554 158 G HA2 0.297 4.261 3.960 0.007 0.000 0.238 158 G HA3 0.297 4.261 3.960 0.007 0.000 0.238 158 G C 0.139 174.978 174.900 -0.102 0.000 1.259 158 G CA -0.283 44.735 45.100 -0.135 0.000 0.843 158 G HN 0.681 nan 8.290 nan 0.000 0.582 159 T N -0.356 114.168 114.554 -0.050 0.000 2.913 159 T HA 0.324 4.678 4.350 0.007 0.000 0.287 159 T C 1.629 176.332 174.700 0.005 0.000 1.008 159 T CA -0.739 61.354 62.100 -0.011 0.000 1.067 159 T CB 1.232 70.114 68.868 0.022 0.000 0.996 159 T HN 0.276 nan 8.240 nan 0.000 0.513 160 I N 0.944 121.521 120.570 0.013 0.000 2.315 160 I HA -0.171 4.003 4.170 0.007 0.000 0.248 160 I C 2.760 178.961 176.117 0.139 0.000 1.117 160 I CA 1.092 62.364 61.300 -0.047 0.000 1.404 160 I CB -0.417 37.441 38.000 -0.237 0.000 1.071 160 I HN 0.642 nan 8.210 nan 0.000 0.419 161 Q N 0.712 120.660 119.800 0.247 0.000 2.096 161 Q HA -0.220 4.124 4.340 0.007 0.000 0.204 161 Q C 1.835 177.922 176.000 0.145 0.000 0.982 161 Q CA 1.700 57.649 55.803 0.243 0.000 0.850 161 Q CB -0.242 28.586 28.738 0.149 0.000 0.901 161 Q HN 0.430 nan 8.270 nan 0.000 0.422 162 D N -0.305 120.148 120.400 0.088 0.000 2.149 162 D HA -0.107 4.537 4.640 0.007 0.000 0.201 162 D C 1.707 178.045 176.300 0.063 0.000 0.972 162 D CA 0.406 54.440 54.000 0.056 0.000 0.835 162 D CB -0.127 40.687 40.800 0.023 0.000 0.966 162 D HN 0.136 nan 8.370 nan 0.000 0.476 163 L N 1.202 122.465 121.223 0.066 0.000 1.976 163 L HA -0.137 4.207 4.340 0.007 0.000 0.209 163 L C 2.181 179.131 176.870 0.133 0.000 1.071 163 L CA 1.318 56.206 54.840 0.081 0.000 0.746 163 L CB -0.830 41.264 42.059 0.059 0.000 0.890 163 L HN 0.093 nan 8.230 nan 0.000 0.432 164 L N 0.511 121.847 121.223 0.189 0.000 2.043 164 L HA -0.291 4.054 4.340 0.007 0.000 0.212 164 L C 2.545 179.503 176.870 0.147 0.000 1.075 164 L CA 2.410 57.389 54.840 0.233 0.000 0.752 164 L CB -0.759 41.511 42.059 0.351 0.000 0.891 164 L HN 0.527 nan 8.230 nan 0.000 0.432 165 E N -0.115 120.156 120.200 0.118 0.000 2.072 165 E HA -0.293 4.061 4.350 0.007 0.000 0.191 165 E C 2.252 178.885 176.600 0.056 0.000 0.985 165 E CA 1.373 57.817 56.400 0.074 0.000 0.801 165 E CB -0.041 29.694 29.700 0.059 0.000 0.750 165 E HN 0.429 nan 8.360 nan 0.000 0.452 166 K N 0.135 120.569 120.400 0.057 0.000 2.026 166 K HA -0.175 4.150 4.320 0.007 0.000 0.208 166 K C 1.999 178.624 176.600 0.042 0.000 1.048 166 K CA 1.585 57.897 56.287 0.041 0.000 0.929 166 K CB 0.098 32.620 32.500 0.037 0.000 0.713 166 K HN 0.062 nan 8.250 nan 0.000 0.439 167 E N -0.124 120.111 120.200 0.059 0.000 2.107 167 E HA -0.115 4.240 4.350 0.007 0.000 0.191 167 E C 1.978 178.599 176.600 0.034 0.000 0.982 167 E CA 1.022 57.452 56.400 0.050 0.000 0.809 167 E CB -0.069 29.673 29.700 0.071 0.000 0.756 167 E HN 0.404 nan 8.360 nan 0.000 0.459 168 C N -0.849 118.477 119.300 0.042 0.000 3.230 168 C HA 0.404 4.869 4.460 0.007 0.000 0.300 168 C C 1.549 176.552 174.990 0.021 0.000 1.292 168 C CA 0.117 59.152 59.018 0.027 0.000 1.707 168 C CB -0.015 27.746 27.740 0.036 0.000 2.181 168 C HN 0.584 nan 8.230 nan 0.000 0.655 169 G N 1.141 109.957 108.800 0.027 0.000 2.147 169 G HA2 -0.183 3.782 3.960 0.007 0.000 0.244 169 G HA3 -0.183 3.782 3.960 0.007 0.000 0.244 169 G C -0.036 174.873 174.900 0.016 0.000 1.005 169 G CA 0.587 45.698 45.100 0.018 0.000 0.713 169 G HN 0.833 nan 8.290 nan 0.000 0.515 170 V N 0.662 120.591 119.914 0.025 0.000 2.409 170 V HA 0.690 4.815 4.120 0.007 0.000 0.291 170 V C 0.402 176.512 176.094 0.026 0.000 1.020 170 V CA -0.746 61.565 62.300 0.018 0.000 0.848 170 V CB 1.824 33.656 31.823 0.015 0.000 0.990 170 V HN 0.506 nan 8.190 nan 0.000 0.430 171 V N 8.553 128.476 119.914 0.014 0.000 2.530 171 V HA 0.437 4.561 4.120 0.007 0.000 0.282 171 V C 0.227 176.324 176.094 0.005 0.000 1.048 171 V CA 0.006 62.315 62.300 0.014 0.000 0.997 171 V CB 0.913 32.741 31.823 0.007 0.000 0.987 171 V HN 0.838 nan 8.190 nan 0.000 0.477 172 I N 1.564 122.139 120.570 0.008 0.000 2.730 172 I HA 0.697 4.871 4.170 0.007 0.000 0.298 172 I C 0.116 176.217 176.117 -0.026 0.000 1.089 172 I CA -0.934 60.353 61.300 -0.021 0.000 1.041 172 I CB 1.952 39.929 38.000 -0.037 0.000 1.235 172 I HN 0.655 nan 8.210 nan 0.000 0.423 173 E N 3.478 123.653 120.200 -0.043 0.000 2.416 173 E HA 0.565 4.920 4.350 0.007 0.000 0.254 173 E C 0.144 176.716 176.600 -0.046 0.000 1.241 173 E CA 0.218 56.600 56.400 -0.029 0.000 0.969 173 E CB 0.685 30.373 29.700 -0.021 0.000 0.999 173 E HN 1.353 nan 8.360 nan 0.000 0.481 174 G N -1.483 107.311 108.800 -0.010 0.000 2.617 174 G HA2 0.181 4.145 3.960 0.007 0.000 0.686 174 G HA3 0.181 4.145 3.960 0.007 0.000 0.686 174 G C -1.262 173.657 174.900 0.032 0.000 1.214 174 G CA -0.435 44.666 45.100 0.002 0.000 0.796 174 G HN 1.197 nan 8.290 nan 0.000 0.654 175 V N 1.033 120.980 119.914 0.055 0.000 2.789 175 V HA 0.749 4.873 4.120 0.007 0.000 0.300 175 V C -0.286 175.851 176.094 0.071 0.000 1.184 175 V CA -0.166 62.170 62.300 0.059 0.000 0.930 175 V CB 1.649 33.491 31.823 0.032 0.000 1.041 175 V HN 1.861 nan 8.190 nan 0.000 0.430 176 N N 3.902 122.654 118.700 0.086 0.000 2.473 176 N HA 0.856 5.600 4.740 0.007 0.000 0.291 176 N C -0.466 175.058 175.510 0.024 0.000 1.083 176 N CA -0.040 53.066 53.050 0.093 0.000 0.951 176 N CB 2.183 40.762 38.487 0.153 0.000 1.164 176 N HN 0.807 nan 8.380 nan 0.000 0.480 177 T N -1.923 112.610 114.554 -0.034 0.000 2.901 177 T HA 0.572 4.927 4.350 0.007 0.000 0.293 177 T C -2.946 171.636 174.700 -0.196 0.000 1.084 177 T CA -1.948 60.084 62.100 -0.113 0.000 1.008 177 T CB 1.499 70.272 68.868 -0.159 0.000 1.170 177 T HN 0.317 nan 8.240 nan 0.000 0.509 178 P HA 0.446 nan 4.420 nan 0.000 0.274 178 P C -1.377 175.784 177.300 -0.233 0.000 1.246 178 P CA -0.449 62.628 63.100 -0.038 0.000 0.795 178 P CB 0.196 31.937 31.700 0.070 0.000 1.006 179 Y N -0.866 119.498 120.300 0.107 0.000 2.499 179 Y HA 0.492 5.063 4.550 0.036 0.000 0.347 179 Y C 0.153 176.003 175.900 -0.083 0.000 0.987 179 Y CA -0.861 57.226 58.100 -0.021 0.000 1.044 179 Y CB 1.530 39.955 38.460 -0.058 0.000 1.245 179 Y HN 0.051 nan 8.280 nan 0.000 0.461 180 L N 2.851 124.001 121.223 -0.123 0.000 2.331 180 L HA 0.531 4.876 4.340 0.007 0.000 0.275 180 L C -1.400 175.074 176.870 -0.660 0.000 1.022 180 L CA -0.938 53.749 54.840 -0.255 0.000 0.812 180 L CB 1.217 43.155 42.059 -0.202 0.000 1.257 180 L HN 0.568 nan 8.230 nan 0.000 0.435 181 Y N 1.310 121.396 120.300 -0.357 0.000 2.442 181 Y HA 0.529 5.082 4.550 0.005 0.000 0.344 181 Y C -0.769 174.769 175.900 -0.604 0.000 0.976 181 Y CA -0.576 57.362 58.100 -0.270 0.000 1.040 181 Y CB 1.808 40.255 38.460 -0.022 0.000 1.228 181 Y HN 0.231 nan 8.280 nan 0.000 0.451 182 F N 1.460 121.420 119.950 0.017 0.000 2.477 182 F HA 0.752 5.283 4.527 0.007 0.000 0.335 182 F C 0.509 176.313 175.800 0.006 0.000 1.130 182 F CA -0.859 57.075 58.000 -0.109 0.000 0.948 182 F CB 2.028 40.816 39.000 -0.354 0.000 1.154 182 F HN 0.575 nan 8.300 nan 0.000 0.439 183 G N 3.081 112.079 108.800 0.330 0.000 2.569 183 G HA2 0.802 4.767 3.960 0.007 0.000 0.300 183 G HA3 0.802 4.767 3.960 0.007 0.000 0.300 183 G C -1.228 173.966 174.900 0.491 0.000 1.269 183 G CA -1.017 44.322 45.100 0.398 0.000 0.959 183 G HN 0.640 nan 8.290 nan 0.000 0.478 184 M N -0.521 119.312 119.600 0.388 0.000 2.744 184 M HA 0.567 5.052 4.480 0.007 0.000 0.283 184 M C -0.467 176.032 176.300 0.333 0.000 1.275 184 M CA -1.183 54.326 55.300 0.348 0.000 0.796 184 M CB 2.282 35.021 32.600 0.231 0.000 1.739 184 M HN 0.647 nan 8.290 nan 0.000 0.454 185 W N 2.944 124.341 121.300 0.162 0.000 2.484 185 W HA -0.037 4.627 4.660 0.007 0.000 0.337 185 W C -0.247 176.345 176.519 0.122 0.000 1.214 185 W CA 1.083 58.514 57.345 0.144 0.000 1.296 185 W CB 0.413 29.946 29.460 0.121 0.000 1.174 185 W HN 0.975 nan 8.180 nan 0.000 0.564 186 K N 1.457 121.598 120.400 -0.432 0.000 3.587 186 K HA -0.203 4.121 4.320 0.007 0.000 0.294 186 K C 0.530 176.986 176.600 -0.241 0.000 1.279 186 K CA 1.377 57.315 56.287 -0.582 0.000 1.004 186 K CB -1.682 30.270 32.500 -0.913 0.000 1.276 186 K HN 0.542 nan 8.250 nan 0.000 0.459 187 T N 2.075 116.520 114.554 -0.181 0.000 2.905 187 T HA 0.070 4.424 4.350 0.007 0.000 0.299 187 T C 0.197 174.578 174.700 -0.531 0.000 1.024 187 T CA 0.719 62.597 62.100 -0.370 0.000 1.151 187 T CB 0.590 69.291 68.868 -0.277 0.000 0.987 187 T HN 0.096 nan 8.240 nan 0.000 0.535 188 T N 4.172 118.254 114.554 -0.788 0.000 2.848 188 T HA 0.545 4.899 4.350 0.007 0.000 0.285 188 T C -0.784 173.383 174.700 -0.888 0.000 0.995 188 T CA -0.463 61.291 62.100 -0.576 0.000 0.970 188 T CB 0.588 69.348 68.868 -0.180 0.000 0.976 188 T HN 0.347 nan 8.240 nan 0.000 0.441 189 F N 2.096 121.917 119.950 -0.214 0.000 2.402 189 F HA 0.646 5.178 4.527 0.009 0.000 0.355 189 F C 0.788 176.479 175.800 -0.182 0.000 1.123 189 F CA -1.023 56.854 58.000 -0.205 0.000 1.021 189 F CB 0.992 39.843 39.000 -0.248 0.000 1.160 189 F HN 0.657 nan 8.300 nan 0.000 0.451 190 A N 2.949 125.756 122.820 -0.023 0.000 2.366 190 A HA 0.223 4.548 4.320 0.007 0.000 0.249 190 A C -0.741 176.881 177.584 0.064 0.000 1.084 190 A CA -0.468 51.541 52.037 -0.046 0.000 0.794 190 A CB 0.299 19.270 19.000 -0.049 0.000 1.034 190 A HN 0.840 nan 8.150 nan 0.000 0.491 191 W N 2.370 123.723 121.300 0.088 0.000 2.417 191 W HA 0.331 4.996 4.660 0.008 0.000 0.332 191 W C 0.863 177.508 176.519 0.210 0.000 1.413 191 W CA 1.509 58.923 57.345 0.114 0.000 1.299 191 W CB 0.245 29.692 29.460 -0.021 0.000 1.304 191 W HN 0.808 nan 8.180 nan 0.000 0.565 192 H N 0.483 119.723 119.070 0.283 0.000 3.003 192 H HA 0.430 4.990 4.556 0.006 0.000 0.327 192 H C -0.629 174.656 175.328 -0.072 0.000 1.353 192 H CA -0.873 55.272 56.048 0.161 0.000 1.142 192 H CB 0.542 30.302 29.762 -0.003 0.000 1.864 192 H HN 0.235 nan 8.280 nan 0.000 0.529 193 T N -0.942 113.428 114.554 -0.306 0.000 2.923 193 T HA 0.360 4.714 4.350 0.007 0.000 0.281 193 T C 0.120 174.794 174.700 -0.043 0.000 0.995 193 T CA -0.939 60.940 62.100 -0.368 0.000 0.985 193 T CB 1.756 70.328 68.868 -0.495 0.000 1.114 193 T HN 0.506 nan 8.240 nan 0.000 0.548 194 E N 1.296 121.508 120.200 0.020 0.000 2.392 194 E HA 0.159 4.514 4.350 0.007 0.000 0.259 194 E C -0.197 176.477 176.600 0.123 0.000 1.108 194 E CA -0.369 56.102 56.400 0.118 0.000 0.916 194 E CB 0.294 30.025 29.700 0.052 0.000 0.989 194 E HN 0.608 nan 8.360 nan 0.000 0.432 195 D N 2.273 122.762 120.400 0.149 0.000 2.571 195 D HA -0.115 4.529 4.640 0.007 0.000 0.231 195 D C 1.063 177.454 176.300 0.152 0.000 1.133 195 D CA 0.551 54.650 54.000 0.166 0.000 0.862 195 D CB 0.278 41.191 40.800 0.188 0.000 1.179 195 D HN 0.295 nan 8.370 nan 0.000 0.474 196 M N 0.996 120.707 119.600 0.186 0.000 2.703 196 M HA -0.270 4.215 4.480 0.007 0.000 0.186 196 M C -0.319 176.189 176.300 0.345 0.000 0.582 196 M CA 0.759 56.205 55.300 0.244 0.000 0.578 196 M CB -1.880 30.907 32.600 0.312 0.000 2.115 196 M HN 0.505 nan 8.290 nan 0.000 0.611 197 D N -0.343 120.194 120.400 0.228 0.000 2.708 197 D HA -0.190 4.454 4.640 0.007 0.000 0.236 197 D C 0.270 176.711 176.300 0.236 0.000 1.146 197 D CA 0.767 54.891 54.000 0.206 0.000 0.662 197 D CB -1.294 39.653 40.800 0.244 0.000 1.059 197 D HN 0.521 nan 8.370 nan 0.000 0.428 198 L N -0.576 120.677 121.223 0.051 0.000 2.476 198 L HA 0.139 4.484 4.340 0.007 0.000 0.255 198 L C 1.240 177.918 176.870 -0.319 0.000 1.218 198 L CA -0.293 54.338 54.840 -0.347 0.000 0.819 198 L CB 0.194 41.962 42.059 -0.485 0.000 1.119 198 L HN -0.028 nan 8.230 nan 0.000 0.485 199 Y N -0.365 119.535 120.300 -0.667 0.000 2.330 199 Y HA 0.260 4.817 4.550 0.011 0.000 0.341 199 Y C 0.687 176.222 175.900 -0.607 0.000 1.278 199 Y CA -0.180 57.434 58.100 -0.810 0.000 1.453 199 Y CB 0.852 38.279 38.460 -1.722 0.000 1.342 199 Y HN 0.533 nan 8.280 nan 0.000 0.590 200 S N 1.634 117.199 115.700 -0.226 0.000 2.570 200 S HA 0.747 5.221 4.470 0.007 0.000 0.286 200 S C -1.254 173.450 174.600 0.173 0.000 1.099 200 S CA -0.880 57.325 58.200 0.008 0.000 0.913 200 S CB 1.810 65.043 63.200 0.055 0.000 1.085 200 S HN 0.671 nan 8.310 nan 0.000 0.480 201 I N 2.188 122.942 120.570 0.307 0.000 2.545 201 I HA 0.533 4.707 4.170 0.007 0.000 0.292 201 I C -1.505 174.794 176.117 0.304 0.000 1.040 201 I CA -0.585 60.903 61.300 0.314 0.000 1.068 201 I CB 1.752 39.947 38.000 0.325 0.000 1.251 201 I HN 0.853 nan 8.210 nan 0.000 0.424 202 N N 6.635 125.520 118.700 0.309 0.000 2.399 202 N HA 0.223 4.968 4.740 0.007 0.000 0.284 202 N C -2.113 173.573 175.510 0.293 0.000 1.025 202 N CA -0.288 52.935 53.050 0.288 0.000 0.885 202 N CB 1.674 40.335 38.487 0.291 0.000 1.339 202 N HN 0.563 nan 8.380 nan 0.000 0.487 203 Y N 3.890 124.232 120.300 0.071 0.000 2.331 203 Y HA 0.453 5.010 4.550 0.011 0.000 0.338 203 Y C -0.813 174.922 175.900 -0.275 0.000 0.992 203 Y CA -1.004 56.931 58.100 -0.275 0.000 1.121 203 Y CB 0.931 39.151 38.460 -0.400 0.000 1.184 203 Y HN 0.444 nan 8.280 nan 0.000 0.469 204 L N 7.323 128.024 121.223 -0.869 0.000 2.312 204 L HA 0.229 4.574 4.340 0.007 0.000 0.287 204 L C 0.825 177.134 176.870 -0.935 0.000 1.091 204 L CA 0.389 54.832 54.840 -0.663 0.000 0.846 204 L CB -0.247 41.562 42.059 -0.417 0.000 1.219 204 L HN 0.819 nan 8.230 nan 0.000 0.439 205 H N 5.372 124.091 119.070 -0.586 0.000 2.363 205 H HA 0.121 4.678 4.556 0.002 0.000 0.301 205 H C 0.107 175.041 175.328 -0.657 0.000 1.074 205 H CA 1.667 57.423 56.048 -0.486 0.000 1.354 205 H CB 0.378 29.974 29.762 -0.278 0.000 1.397 205 H HN 0.592 nan 8.280 nan 0.000 0.516 206 L N -4.186 116.779 121.223 -0.430 0.000 2.653 206 L HA 0.599 4.944 4.340 0.007 0.000 0.257 206 L C 0.051 176.761 176.870 -0.268 0.000 0.969 206 L CA -0.186 54.413 54.840 -0.403 0.000 0.869 206 L CB 2.265 43.996 42.059 -0.546 0.000 1.439 206 L HN 0.341 nan 8.230 nan 0.000 0.414 207 G N 0.812 109.529 108.800 -0.139 0.000 2.508 207 G HA2 -0.043 3.922 3.960 0.007 0.000 0.220 207 G HA3 -0.043 3.922 3.960 0.007 0.000 0.220 207 G C -0.812 174.058 174.900 -0.050 0.000 1.287 207 G CA -0.025 45.043 45.100 -0.052 0.000 0.916 207 G HN 0.944 nan 8.290 nan 0.000 0.574 208 E N 1.335 121.529 120.200 -0.011 0.000 2.345 208 E HA 0.508 4.863 4.350 0.007 0.000 0.259 208 E C -1.994 174.525 176.600 -0.134 0.000 1.117 208 E CA -1.454 54.952 56.400 0.010 0.000 0.913 208 E CB 0.109 29.889 29.700 0.134 0.000 1.057 208 E HN 0.288 nan 8.360 nan 0.000 0.432 209 P HA 0.070 nan 4.420 nan 0.000 0.271 209 P C -0.550 176.374 177.300 -0.628 0.000 1.244 209 P CA 0.064 62.795 63.100 -0.615 0.000 0.793 209 P CB 0.479 31.473 31.700 -1.177 0.000 0.984 210 K N 0.155 120.221 120.400 -0.556 0.000 2.376 210 K HA 0.411 4.735 4.320 0.007 0.000 0.257 210 K C -1.085 175.184 176.600 -0.551 0.000 0.939 210 K CA -0.371 55.616 56.287 -0.499 0.000 0.809 210 K CB 0.917 33.179 32.500 -0.396 0.000 1.121 210 K HN 0.272 nan 8.250 nan 0.000 0.425 211 T N 3.739 117.829 114.554 -0.774 0.000 2.806 211 T HA 0.327 4.681 4.350 0.007 0.000 0.290 211 T C -1.137 173.169 174.700 -0.656 0.000 0.966 211 T CA -0.199 61.477 62.100 -0.706 0.000 1.060 211 T CB 0.181 68.467 68.868 -0.971 0.000 0.927 211 T HN 0.399 nan 8.240 nan 0.000 0.485 212 W N 2.360 123.337 121.300 -0.539 0.000 2.627 212 W HA 0.615 5.277 4.660 0.003 0.000 0.339 212 W C -0.856 175.352 176.519 -0.517 0.000 1.058 212 W CA -0.854 56.256 57.345 -0.391 0.000 1.223 212 W CB 0.843 30.173 29.460 -0.217 0.000 1.389 212 W HN 0.580 nan 8.180 nan 0.000 0.541 213 Y N 1.284 121.750 120.300 0.276 0.000 2.446 213 Y HA 0.686 5.241 4.550 0.007 0.000 0.345 213 Y C -0.411 175.749 175.900 0.434 0.000 0.984 213 Y CA -1.353 56.965 58.100 0.363 0.000 1.058 213 Y CB 2.099 40.716 38.460 0.262 0.000 1.220 213 Y HN 0.155 nan 8.280 nan 0.000 0.455 214 V N 3.530 123.887 119.914 0.739 0.000 2.851 214 V HA 0.623 4.747 4.120 0.007 0.000 0.307 214 V C -1.708 174.747 176.094 0.601 0.000 1.129 214 V CA -0.697 61.988 62.300 0.641 0.000 0.932 214 V CB 2.111 34.168 31.823 0.391 0.000 1.024 214 V HN 0.543 nan 8.190 nan 0.000 0.426 215 V N 8.063 128.288 119.914 0.517 0.000 2.427 215 V HA 0.470 4.595 4.120 0.007 0.000 0.286 215 V C -2.267 173.970 176.094 0.239 0.000 1.034 215 V CA -2.036 60.459 62.300 0.325 0.000 0.893 215 V CB 1.769 33.691 31.823 0.166 0.000 0.982 215 V HN 0.830 nan 8.190 nan 0.000 0.452 216 P HA 0.115 nan 4.420 nan 0.000 0.265 216 P C -2.096 175.249 177.300 0.075 0.000 1.193 216 P CA -0.914 62.256 63.100 0.117 0.000 0.765 216 P CB 0.171 31.948 31.700 0.129 0.000 0.823 217 P HA -0.238 nan 4.420 nan 0.000 0.216 217 P C 1.350 178.765 177.300 0.192 0.000 1.150 217 P CA 1.534 64.711 63.100 0.129 0.000 0.843 217 P CB -0.318 31.475 31.700 0.155 0.000 0.787 218 E N -1.453 118.743 120.200 -0.006 0.000 2.333 218 E HA -0.219 4.135 4.350 0.007 0.000 0.198 218 E C 0.699 177.157 176.600 -0.237 0.000 1.007 218 E CA 1.144 57.455 56.400 -0.149 0.000 0.845 218 E CB -0.730 28.781 29.700 -0.315 0.000 0.766 218 E HN 0.429 nan 8.360 nan 0.000 0.507 219 H N -0.424 118.725 119.070 0.132 0.000 2.592 219 H HA 0.248 4.809 4.556 0.008 0.000 0.279 219 H C 1.723 177.105 175.328 0.089 0.000 1.089 219 H CA 0.364 56.470 56.048 0.096 0.000 1.150 219 H CB 0.783 30.579 29.762 0.058 0.000 1.575 219 H HN 0.309 nan 8.280 nan 0.000 0.547 220 G N 0.920 109.848 108.800 0.213 0.000 2.469 220 G HA2 -0.297 3.667 3.960 0.007 0.000 0.219 220 G HA3 -0.297 3.667 3.960 0.007 0.000 0.219 220 G C 1.504 176.503 174.900 0.164 0.000 1.150 220 G CA 0.524 45.695 45.100 0.118 0.000 0.763 220 G HN 0.368 nan 8.290 nan 0.000 0.561 221 Q N -0.231 119.736 119.800 0.278 0.000 2.170 221 Q HA -0.026 4.318 4.340 0.007 0.000 0.203 221 Q C 2.784 178.818 176.000 0.056 0.000 0.976 221 Q CA 0.913 56.824 55.803 0.181 0.000 0.858 221 Q CB -0.105 28.739 28.738 0.177 0.000 0.907 221 Q HN 0.456 nan 8.270 nan 0.000 0.433 222 R N 0.011 120.540 120.500 0.047 0.000 2.096 222 R HA -0.138 4.207 4.340 0.007 0.000 0.235 222 R C 2.235 178.469 176.300 -0.111 0.000 1.127 222 R CA 1.032 57.123 56.100 -0.015 0.000 0.968 222 R CB -0.414 29.884 30.300 -0.004 0.000 0.861 222 R HN 0.192 nan 8.270 nan 0.000 0.440 223 L N 1.746 122.849 121.223 -0.201 0.000 2.046 223 L HA -0.157 4.187 4.340 0.007 0.000 0.208 223 L C 1.813 178.459 176.870 -0.374 0.000 1.077 223 L CA 1.814 56.413 54.840 -0.401 0.000 0.747 223 L CB -0.222 41.432 42.059 -0.674 0.000 0.896 223 L HN 0.113 nan 8.230 nan 0.000 0.432 224 E N -0.766 119.252 120.200 -0.303 0.000 2.077 224 E HA -0.274 4.081 4.350 0.007 0.000 0.193 224 E C 2.279 178.853 176.600 -0.044 0.000 0.989 224 E CA 1.201 57.491 56.400 -0.184 0.000 0.800 224 E CB -0.250 29.424 29.700 -0.044 0.000 0.746 224 E HN 0.433 nan 8.360 nan 0.000 0.452 225 R N 0.801 121.283 120.500 -0.030 0.000 2.080 225 R HA -0.196 4.148 4.340 0.007 0.000 0.236 225 R C 2.417 178.712 176.300 -0.009 0.000 1.137 225 R CA 1.294 57.394 56.100 0.000 0.000 0.943 225 R CB -0.317 29.980 30.300 -0.005 0.000 0.846 225 R HN 0.148 nan 8.270 nan 0.000 0.431 226 L N 0.689 121.878 121.223 -0.058 0.000 2.017 226 L HA -0.068 4.277 4.340 0.007 0.000 0.208 226 L C 2.291 179.156 176.870 -0.008 0.000 1.073 226 L CA 2.212 57.010 54.840 -0.069 0.000 0.745 226 L CB -0.792 41.185 42.059 -0.136 0.000 0.894 226 L HN 0.293 nan 8.230 nan 0.000 0.432 227 A N -0.331 122.512 122.820 0.038 0.000 1.908 227 A HA -0.282 4.043 4.320 0.007 0.000 0.218 227 A C 2.542 180.406 177.584 0.467 0.000 1.181 227 A CA 1.909 54.134 52.037 0.312 0.000 0.627 227 A CB -0.720 18.395 19.000 0.192 0.000 0.818 227 A HN 0.544 nan 8.150 nan 0.000 0.445 228 R N -0.273 120.414 120.500 0.311 0.000 2.091 228 R HA -0.193 4.151 4.340 0.007 0.000 0.238 228 R C 2.199 178.533 176.300 0.057 0.000 1.136 228 R CA 1.864 58.083 56.100 0.199 0.000 0.959 228 R CB -0.303 30.089 30.300 0.154 0.000 0.856 228 R HN 0.712 nan 8.270 nan 0.000 0.437 229 E N 0.241 120.455 120.200 0.023 0.000 2.106 229 E HA -0.161 4.193 4.350 0.007 0.000 0.192 229 E C 1.883 178.416 176.600 -0.111 0.000 0.984 229 E CA 1.036 57.410 56.400 -0.042 0.000 0.806 229 E CB 0.064 29.734 29.700 -0.050 0.000 0.750 229 E HN 0.433 nan 8.360 nan 0.000 0.458 230 L N -0.515 120.610 121.223 -0.164 0.000 2.375 230 L HA 0.055 4.399 4.340 0.007 0.000 0.215 230 L C 0.358 176.786 176.870 -0.735 0.000 1.108 230 L CA 0.192 54.757 54.840 -0.458 0.000 0.830 230 L CB 0.261 41.957 42.059 -0.606 0.000 0.959 230 L HN 0.038 nan 8.230 nan 0.000 0.457 231 F N -0.167 119.753 119.950 -0.050 0.000 2.471 231 F HA 0.308 4.841 4.527 0.009 0.000 0.318 231 F C -1.614 174.029 175.800 -0.262 0.000 1.308 231 F CA -1.837 56.081 58.000 -0.136 0.000 1.162 231 F CB 0.207 39.142 39.000 -0.109 0.000 1.383 231 F HN -0.160 nan 8.300 nan 0.000 0.552 232 P HA -0.099 nan 4.420 nan 0.000 0.216 232 P C 1.871 179.102 177.300 -0.115 0.000 1.153 232 P CA 1.458 64.499 63.100 -0.098 0.000 0.848 232 P CB 0.261 31.918 31.700 -0.071 0.000 0.787 233 G N -0.050 108.701 108.800 -0.082 0.000 2.421 233 G HA2 -0.221 3.743 3.960 0.007 0.000 0.216 233 G HA3 -0.221 3.743 3.960 0.007 0.000 0.216 233 G C 1.747 176.578 174.900 -0.116 0.000 1.171 233 G CA 1.024 46.083 45.100 -0.069 0.000 0.775 233 G HN 0.207 nan 8.290 nan 0.000 0.543 234 S N 0.519 116.109 115.700 -0.184 0.000 2.359 234 S HA -0.182 4.293 4.470 0.007 0.000 0.224 234 S C 2.556 176.803 174.600 -0.589 0.000 1.035 234 S CA 1.573 59.569 58.200 -0.339 0.000 1.018 234 S CB -0.426 62.504 63.200 -0.449 0.000 0.876 234 S HN 0.428 nan 8.310 nan 0.000 0.448 235 S N 0.880 116.110 115.700 -0.784 0.000 2.382 235 S HA -0.063 4.412 4.470 0.007 0.000 0.228 235 S C 1.970 176.489 174.600 -0.136 0.000 1.027 235 S CA 1.000 58.898 58.200 -0.503 0.000 0.991 235 S CB -0.191 62.828 63.200 -0.301 0.000 0.823 235 S HN 0.405 nan 8.310 nan 0.000 0.469 236 R N -0.135 120.297 120.500 -0.113 0.000 2.081 236 R HA -0.056 4.289 4.340 0.007 0.000 0.235 236 R C 2.446 178.745 176.300 -0.001 0.000 1.131 236 R CA 1.457 57.535 56.100 -0.037 0.000 0.960 236 R CB -0.813 29.466 30.300 -0.035 0.000 0.856 236 R HN 0.517 nan 8.270 nan 0.000 0.436 237 G N -0.883 107.916 108.800 -0.001 0.000 2.471 237 G HA2 -0.153 3.812 3.960 0.007 0.000 0.219 237 G HA3 -0.153 3.812 3.960 0.007 0.000 0.219 237 G C -0.014 174.948 174.900 0.104 0.000 1.125 237 G CA 0.665 45.796 45.100 0.051 0.000 0.775 237 G HN 0.418 nan 8.290 nan 0.000 0.548 238 C N -0.812 118.560 119.300 0.120 0.000 2.752 238 C HA 0.623 5.087 4.460 0.007 0.000 0.360 238 C C 1.651 176.753 174.990 0.186 0.000 1.081 238 C CA -0.108 59.018 59.018 0.179 0.000 1.272 238 C CB 0.923 28.837 27.740 0.289 0.000 1.754 238 C HN 0.274 nan 8.230 nan 0.000 0.483 239 G N 2.807 111.705 108.800 0.163 0.000 2.559 239 G HA2 0.300 4.264 3.960 0.007 0.000 0.216 239 G HA3 0.300 4.264 3.960 0.007 0.000 0.216 239 G C 0.770 175.775 174.900 0.174 0.000 1.126 239 G CA 0.891 46.088 45.100 0.161 0.000 0.778 239 G HN 1.560 nan 8.290 nan 0.000 0.543 240 A N 0.232 123.149 122.820 0.161 0.000 2.959 240 A HA 0.511 4.835 4.320 0.007 0.000 0.280 240 A C 0.905 178.458 177.584 -0.051 0.000 0.953 240 A CA -0.480 51.612 52.037 0.092 0.000 1.047 240 A CB -0.455 18.624 19.000 0.132 0.000 1.147 240 A HN 0.452 nan 8.150 nan 0.000 0.489 241 F N -1.529 118.299 119.950 -0.203 0.000 2.451 241 F HA 0.036 4.568 4.527 0.009 0.000 0.299 241 F C 1.057 176.563 175.800 -0.489 0.000 1.101 241 F CA 0.846 58.467 58.000 -0.631 0.000 1.436 241 F CB -0.434 38.313 39.000 -0.421 0.000 1.074 241 F HN 0.226 nan 8.300 nan 0.000 0.553 242 L N 0.295 120.984 121.223 -0.890 0.000 2.291 242 L HA -0.045 4.299 4.340 0.007 0.000 0.214 242 L C 2.468 179.273 176.870 -0.108 0.000 1.120 242 L CA 0.421 54.947 54.840 -0.524 0.000 0.799 242 L CB -0.566 41.267 42.059 -0.376 0.000 0.925 242 L HN 0.072 nan 8.230 nan 0.000 0.446 243 R N -0.180 120.294 120.500 -0.043 0.000 2.159 243 R HA -0.170 4.175 4.340 0.007 0.000 0.237 243 R C 1.848 178.274 176.300 0.211 0.000 1.131 243 R CA 1.274 57.452 56.100 0.129 0.000 0.982 243 R CB -0.880 29.541 30.300 0.202 0.000 0.868 243 R HN 0.623 nan 8.270 nan 0.000 0.453 244 H N 0.622 119.729 119.070 0.060 0.000 2.491 244 H HA 0.052 4.612 4.556 0.007 0.000 0.290 244 H C 0.195 175.523 175.328 -0.001 0.000 1.050 244 H CA -0.023 56.054 56.048 0.048 0.000 1.309 244 H CB 0.102 29.909 29.762 0.074 0.000 1.392 244 H HN 0.004 nan 8.280 nan 0.000 0.554 245 K N 0.324 120.778 120.400 0.089 0.000 3.150 245 K HA -0.144 4.181 4.320 0.007 0.000 0.267 245 K C 0.317 176.896 176.600 -0.034 0.000 1.028 245 K CA 0.520 56.803 56.287 -0.006 0.000 0.753 245 K CB -1.452 31.000 32.500 -0.080 0.000 1.288 245 K HN 0.399 nan 8.250 nan 0.000 0.473 246 V N -4.040 115.856 119.914 -0.030 0.000 3.432 246 V HA 0.480 4.605 4.120 0.007 0.000 0.298 246 V C 0.408 176.419 176.094 -0.137 0.000 1.464 246 V CA 0.429 62.687 62.300 -0.070 0.000 1.046 246 V CB 1.109 32.921 31.823 -0.018 0.000 0.887 246 V HN 0.331 nan 8.190 nan 0.000 0.441 247 A N 1.864 124.559 122.820 -0.209 0.000 2.292 247 A HA 0.823 5.148 4.320 0.007 0.000 0.319 247 A C -0.845 176.643 177.584 -0.161 0.000 1.206 247 A CA -0.476 51.302 52.037 -0.433 0.000 0.835 247 A CB 1.073 19.560 19.000 -0.855 0.000 1.164 247 A HN 0.267 nan 8.150 nan 0.000 0.505 248 L N 2.930 124.018 121.223 -0.225 0.000 2.365 248 L HA 0.622 4.967 4.340 0.007 0.000 0.273 248 L C -0.578 176.359 176.870 0.112 0.000 1.000 248 L CA -0.141 54.609 54.840 -0.150 0.000 0.819 248 L CB 1.296 42.762 42.059 -0.988 0.000 1.284 248 L HN 0.662 nan 8.230 nan 0.000 0.418 249 I N 1.410 122.193 120.570 0.355 0.000 2.534 249 I HA 0.260 4.435 4.170 0.007 0.000 0.288 249 I C 0.403 176.434 176.117 -0.143 0.000 1.077 249 I CA -0.467 60.904 61.300 0.119 0.000 1.051 249 I CB 2.417 40.406 38.000 -0.019 0.000 1.234 249 I HN 0.654 nan 8.210 nan 0.000 0.425 250 S N 5.994 121.349 115.700 -0.576 0.000 2.600 250 S HA 0.324 4.798 4.470 0.007 0.000 0.265 250 S C -1.710 172.297 174.600 -0.989 0.000 1.325 250 S CA -0.888 56.431 58.200 -1.469 0.000 1.002 250 S CB 0.653 63.134 63.200 -1.199 0.000 0.921 250 S HN 0.482 nan 8.310 nan 0.000 0.554 251 P HA -0.045 nan 4.420 nan 0.000 0.220 251 P C 1.315 178.418 177.300 -0.327 0.000 1.148 251 P CA 1.228 63.900 63.100 -0.713 0.000 0.803 251 P CB -0.478 31.086 31.700 -0.227 0.000 0.782 252 T N -0.198 114.171 114.554 -0.309 0.000 2.777 252 T HA -0.059 4.296 4.350 0.007 0.000 0.266 252 T C 1.914 176.532 174.700 -0.137 0.000 1.040 252 T CA 1.188 63.209 62.100 -0.132 0.000 1.141 252 T CB -0.760 68.049 68.868 -0.097 0.000 0.868 252 T HN -0.093 nan 8.240 nan 0.000 0.444 253 V N 1.400 121.183 119.914 -0.218 0.000 2.453 253 V HA -0.044 4.081 4.120 0.007 0.000 0.247 253 V C 2.451 178.435 176.094 -0.184 0.000 1.048 253 V CA 1.170 63.364 62.300 -0.176 0.000 1.049 253 V CB -0.640 31.077 31.823 -0.176 0.000 0.672 253 V HN 0.428 nan 8.190 nan 0.000 0.457 254 L N 0.111 121.163 121.223 -0.283 0.000 2.012 254 L HA -0.240 4.104 4.340 0.007 0.000 0.210 254 L C 2.643 179.488 176.870 -0.042 0.000 1.073 254 L CA 2.142 56.819 54.840 -0.271 0.000 0.748 254 L CB -0.670 41.008 42.059 -0.634 0.000 0.891 254 L HN 0.328 nan 8.230 nan 0.000 0.431 255 K N 0.626 121.066 120.400 0.067 0.000 2.057 255 K HA -0.220 4.105 4.320 0.007 0.000 0.207 255 K C 1.867 178.493 176.600 0.042 0.000 1.049 255 K CA 1.662 58.039 56.287 0.150 0.000 0.931 255 K CB -0.047 32.565 32.500 0.186 0.000 0.714 255 K HN 0.339 nan 8.250 nan 0.000 0.440 256 E N 0.165 120.363 120.200 -0.003 0.000 2.160 256 E HA -0.144 4.211 4.350 0.007 0.000 0.195 256 E C 1.197 177.780 176.600 -0.029 0.000 0.991 256 E CA 0.921 57.309 56.400 -0.019 0.000 0.810 256 E CB 0.026 29.703 29.700 -0.037 0.000 0.742 256 E HN 0.364 nan 8.360 nan 0.000 0.466 257 N N -0.578 118.096 118.700 -0.043 0.000 2.230 257 N HA 0.034 4.779 4.740 0.007 0.000 0.202 257 N C 0.519 176.005 175.510 -0.041 0.000 1.119 257 N CA 0.687 53.705 53.050 -0.053 0.000 0.851 257 N CB 1.472 39.909 38.487 -0.083 0.000 0.990 257 N HN 0.195 nan 8.380 nan 0.000 0.497 258 G N 1.444 110.234 108.800 -0.017 0.000 2.198 258 G HA2 -0.238 3.727 3.960 0.007 0.000 0.260 258 G HA3 -0.238 3.727 3.960 0.007 0.000 0.260 258 G C 0.008 174.897 174.900 -0.018 0.000 1.025 258 G CA -0.222 44.870 45.100 -0.014 0.000 0.769 258 G HN 0.220 nan 8.290 nan 0.000 0.507 259 I N 1.386 121.959 120.570 0.006 0.000 2.396 259 I HA 0.260 4.434 4.170 0.007 0.000 0.289 259 I C -1.726 174.469 176.117 0.130 0.000 1.056 259 I CA -3.031 58.272 61.300 0.004 0.000 1.365 259 I CB 0.407 38.358 38.000 -0.082 0.000 1.407 259 I HN -0.087 nan 8.210 nan 0.000 0.509 260 P HA 0.330 nan 4.420 nan 0.000 0.276 260 P C -0.844 176.603 177.300 0.245 0.000 1.235 260 P CA 0.158 63.292 63.100 0.057 0.000 0.772 260 P CB 0.365 32.008 31.700 -0.096 0.000 0.871 261 F N 0.362 120.358 119.950 0.076 0.000 2.713 261 F HA 0.626 5.157 4.527 0.007 0.000 0.311 261 F C -1.419 174.493 175.800 0.186 0.000 1.141 261 F CA -0.964 57.134 58.000 0.163 0.000 0.939 261 F CB 1.398 40.521 39.000 0.205 0.000 1.325 261 F HN 0.061 nan 8.300 nan 0.000 0.453 262 N N 0.655 119.508 118.700 0.255 0.000 2.509 262 N HA 0.584 5.329 4.740 0.007 0.000 0.280 262 N C -1.760 173.981 175.510 0.384 0.000 1.306 262 N CA -0.870 52.255 53.050 0.125 0.000 0.782 262 N CB 3.003 41.541 38.487 0.086 0.000 1.493 262 N HN 0.888 nan 8.380 nan 0.000 0.498 263 R N 0.116 120.767 120.500 0.252 0.000 2.837 263 R HA 0.796 5.140 4.340 0.007 0.000 0.271 263 R C -1.312 175.038 176.300 0.084 0.000 0.993 263 R CA -0.715 55.499 56.100 0.190 0.000 0.931 263 R CB 1.900 32.346 30.300 0.243 0.000 1.206 263 R HN 0.612 nan 8.270 nan 0.000 0.474 264 I N 0.463 121.042 120.570 0.016 0.000 2.828 264 I HA 0.252 4.427 4.170 0.007 0.000 0.295 264 I C -1.490 174.618 176.117 -0.015 0.000 1.459 264 I CA -0.404 60.905 61.300 0.015 0.000 1.015 264 I CB 3.068 41.060 38.000 -0.013 0.000 1.345 264 I HN 0.793 nan 8.210 nan 0.000 0.449 265 T N 5.342 119.877 114.554 -0.030 0.000 2.758 265 T HA 0.278 4.632 4.350 0.007 0.000 0.285 265 T C -0.668 173.956 174.700 -0.126 0.000 0.981 265 T CA -0.186 61.818 62.100 -0.160 0.000 0.965 265 T CB 1.117 69.767 68.868 -0.364 0.000 0.927 265 T HN 0.548 nan 8.240 nan 0.000 0.448 266 Q N 3.139 122.882 119.800 -0.095 0.000 2.267 266 Q HA 0.269 4.614 4.340 0.007 0.000 0.255 266 Q C -0.506 175.385 176.000 -0.183 0.000 0.923 266 Q CA -0.252 55.500 55.803 -0.085 0.000 0.925 266 Q CB 0.787 29.576 28.738 0.083 0.000 1.195 266 Q HN 0.617 nan 8.270 nan 0.000 0.417 267 E N 1.385 121.501 120.200 -0.141 0.000 2.249 267 E HA 0.558 4.913 4.350 0.007 0.000 0.263 267 E C -0.965 175.532 176.600 -0.172 0.000 0.950 267 E CA -1.009 55.307 56.400 -0.140 0.000 0.827 267 E CB 1.463 31.145 29.700 -0.030 0.000 1.220 267 E HN 0.782 nan 8.360 nan 0.000 0.411 268 A N 0.351 123.069 122.820 -0.171 0.000 2.540 268 A HA 0.377 4.701 4.320 0.007 0.000 0.239 268 A C 1.115 178.572 177.584 -0.213 0.000 1.061 268 A CA 1.006 52.898 52.037 -0.241 0.000 0.758 268 A CB -0.652 18.241 19.000 -0.179 0.000 0.991 268 A HN 0.849 nan 8.150 nan 0.000 0.502 269 G N 1.327 109.901 108.800 -0.376 0.000 2.175 269 G HA2 -0.182 3.783 3.960 0.007 0.000 0.244 269 G HA3 -0.182 3.783 3.960 0.007 0.000 0.244 269 G C -0.091 174.768 174.900 -0.069 0.000 0.982 269 G CA 0.485 45.517 45.100 -0.112 0.000 0.641 269 G HN 0.893 nan 8.290 nan 0.000 0.527 270 E N -0.539 119.498 120.200 -0.272 0.000 2.195 270 E HA 0.635 4.990 4.350 0.007 0.000 0.271 270 E C -0.617 175.901 176.600 -0.136 0.000 0.923 270 E CA -0.884 55.447 56.400 -0.115 0.000 0.790 270 E CB 1.176 30.823 29.700 -0.090 0.000 1.155 270 E HN 0.143 nan 8.360 nan 0.000 0.402 271 F N 1.876 121.900 119.950 0.125 0.000 2.379 271 F HA 0.359 4.886 4.527 -0.000 0.000 0.332 271 F C 0.405 176.222 175.800 0.028 0.000 1.096 271 F CA -0.503 57.614 58.000 0.196 0.000 1.105 271 F CB 0.820 40.020 39.000 0.332 0.000 1.189 271 F HN 0.138 nan 8.300 nan 0.000 0.515 272 M N 2.968 122.662 119.600 0.157 0.000 2.395 272 M HA 0.428 4.912 4.480 0.007 0.000 0.307 272 M C -1.151 175.094 176.300 -0.091 0.000 1.091 272 M CA -0.820 54.378 55.300 -0.171 0.000 0.919 272 M CB 1.790 33.929 32.600 -0.769 0.000 1.662 272 M HN 0.171 nan 8.290 nan 0.000 0.440 273 V N 2.251 122.091 119.914 -0.123 0.000 2.448 273 V HA 0.578 4.702 4.120 0.007 0.000 0.295 273 V C 0.307 176.158 176.094 -0.405 0.000 1.025 273 V CA -0.609 61.586 62.300 -0.176 0.000 0.859 273 V CB 2.002 33.728 31.823 -0.162 0.000 0.988 273 V HN 0.977 nan 8.190 nan 0.000 0.431 274 T N 2.308 116.617 114.554 -0.408 0.000 2.907 274 T HA 0.737 5.092 4.350 0.007 0.000 0.284 274 T C -0.740 173.652 174.700 -0.513 0.000 1.004 274 T CA -0.326 61.540 62.100 -0.390 0.000 1.063 274 T CB 0.993 69.612 68.868 -0.416 0.000 0.992 274 T HN 0.174 nan 8.240 nan 0.000 0.483 275 F N 1.610 121.416 119.950 -0.239 0.000 2.507 275 F HA 0.525 5.060 4.527 0.013 0.000 0.327 275 F C -2.166 173.307 175.800 -0.545 0.000 1.068 275 F CA -2.791 54.933 58.000 -0.459 0.000 0.965 275 F CB 1.428 40.266 39.000 -0.269 0.000 1.192 275 F HN 0.380 nan 8.300 nan 0.000 0.476 276 P HA -0.114 nan 4.420 nan 0.000 0.258 276 P C -0.499 176.575 177.300 -0.378 0.000 1.172 276 P CA 0.962 63.710 63.100 -0.587 0.000 0.762 276 P CB -0.173 30.947 31.700 -0.967 0.000 0.764 277 Y N 1.874 122.007 120.300 -0.278 0.000 4.490 277 Y HA -0.220 4.334 4.550 0.006 0.000 0.233 277 Y C 0.567 176.390 175.900 -0.127 0.000 1.101 277 Y CA 1.171 59.169 58.100 -0.171 0.000 2.010 277 Y CB -1.715 36.757 38.460 0.020 0.000 1.622 277 Y HN 0.470 nan 8.280 nan 0.000 0.675 278 G N 1.363 110.069 108.800 -0.157 0.000 2.391 278 G HA2 0.352 4.316 3.960 0.007 0.000 0.305 278 G HA3 0.352 4.316 3.960 0.007 0.000 0.305 278 G C -0.660 174.238 174.900 -0.004 0.000 1.072 278 G CA -0.338 44.736 45.100 -0.043 0.000 1.016 278 G HN 0.337 nan 8.290 nan 0.000 0.418 279 Y N 3.663 123.972 120.300 0.015 0.000 2.526 279 Y HA 0.189 4.745 4.550 0.010 0.000 0.330 279 Y C 1.389 177.563 175.900 0.457 0.000 1.156 279 Y CA 0.382 58.566 58.100 0.141 0.000 1.419 279 Y CB 0.522 39.026 38.460 0.073 0.000 1.250 279 Y HN 0.676 nan 8.280 nan 0.000 0.540 280 H N 1.155 120.436 119.070 0.351 0.000 2.985 280 H HA 0.941 5.501 4.556 0.006 0.000 0.360 280 H C -1.654 173.557 175.328 -0.193 0.000 1.221 280 H CA -1.304 54.855 56.048 0.184 0.000 1.121 280 H CB 1.542 31.422 29.762 0.197 0.000 1.854 280 H HN 0.655 nan 8.280 nan 0.000 0.551 281 A N 0.180 122.747 122.820 -0.421 0.000 2.602 281 A HA 0.850 5.175 4.320 0.007 0.000 0.290 281 A C -0.580 176.897 177.584 -0.178 0.000 1.114 281 A CA -0.268 51.444 52.037 -0.542 0.000 0.683 281 A CB 1.723 19.817 19.000 -1.511 0.000 1.281 281 A HN 1.413 nan 8.150 nan 0.000 0.416 282 G N -1.432 107.329 108.800 -0.066 0.000 2.340 282 G HA2 0.715 4.679 3.960 0.007 0.000 0.299 282 G HA3 0.715 4.679 3.960 0.007 0.000 0.299 282 G C -1.397 173.491 174.900 -0.019 0.000 1.291 282 G CA 0.195 45.248 45.100 -0.079 0.000 0.841 282 G HN 2.110 nan 8.290 nan 0.000 0.500 283 F N -1.244 118.540 119.950 -0.276 0.000 2.654 283 F HA 0.747 5.279 4.527 0.008 0.000 0.308 283 F C -1.121 174.588 175.800 -0.152 0.000 1.108 283 F CA -1.602 56.175 58.000 -0.372 0.000 0.957 283 F CB 1.309 39.706 39.000 -1.004 0.000 1.309 283 F HN 0.338 nan 8.300 nan 0.000 0.446 284 N N 1.226 120.002 118.700 0.126 0.000 2.479 284 N HA 0.182 4.926 4.740 0.007 0.000 0.285 284 N C 0.253 176.069 175.510 0.510 0.000 1.075 284 N CA -0.384 52.777 53.050 0.185 0.000 0.967 284 N CB 0.897 39.481 38.487 0.162 0.000 1.137 284 N HN 0.735 nan 8.380 nan 0.000 0.472 285 H N 0.326 119.533 119.070 0.228 0.000 2.502 285 H HA 0.236 4.797 4.556 0.008 0.000 0.283 285 H C 1.286 176.814 175.328 0.333 0.000 1.015 285 H CA 0.609 56.859 56.048 0.337 0.000 1.298 285 H CB 0.253 30.063 29.762 0.080 0.000 1.411 285 H HN 0.755 nan 8.280 nan 0.000 0.556 286 G N -1.405 107.642 108.800 0.412 0.000 2.325 286 G HA2 0.136 4.100 3.960 0.007 0.000 0.295 286 G HA3 0.136 4.100 3.960 0.007 0.000 0.295 286 G C -1.459 173.630 174.900 0.315 0.000 1.274 286 G CA -0.883 44.431 45.100 0.357 0.000 0.857 286 G HN 0.080 nan 8.290 nan 0.000 0.499 287 F N 2.890 122.956 119.950 0.193 0.000 2.612 287 F HA 0.383 4.914 4.527 0.008 0.000 0.389 287 F C 0.787 176.700 175.800 0.189 0.000 1.055 287 F CA 0.516 58.642 58.000 0.209 0.000 1.232 287 F CB -0.156 38.940 39.000 0.160 0.000 1.044 287 F HN 0.703 nan 8.300 nan 0.000 0.560 288 N N 4.548 122.868 118.700 -0.632 0.000 2.934 288 N HA 0.569 5.313 4.740 0.007 0.000 0.253 288 N C -2.096 173.047 175.510 -0.612 0.000 1.466 288 N CA -1.152 51.523 53.050 -0.625 0.000 0.858 288 N CB 1.773 40.107 38.487 -0.255 0.000 1.459 288 N HN 0.661 nan 8.380 nan 0.000 0.532 289 C N 0.973 120.012 119.300 -0.435 0.000 2.481 289 C HA 0.872 5.337 4.460 0.007 0.000 0.324 289 C C -0.742 174.107 174.990 -0.234 0.000 1.170 289 C CA 0.118 58.906 59.018 -0.384 0.000 1.361 289 C CB 0.180 27.744 27.740 -0.292 0.000 1.977 289 C HN 0.897 nan 8.230 nan 0.000 0.459 290 A N 4.306 127.027 122.820 -0.164 0.000 2.423 290 A HA 0.892 5.217 4.320 0.007 0.000 0.304 290 A C -1.094 176.599 177.584 0.183 0.000 1.104 290 A CA -0.422 51.611 52.037 -0.006 0.000 0.757 290 A CB 1.412 20.381 19.000 -0.053 0.000 1.313 290 A HN 0.938 nan 8.150 nan 0.000 0.423 291 E N 0.179 120.558 120.200 0.299 0.000 2.266 291 E HA 0.708 5.062 4.350 0.007 0.000 0.268 291 E C -0.949 175.894 176.600 0.405 0.000 0.879 291 E CA -0.718 55.928 56.400 0.411 0.000 0.762 291 E CB 1.995 32.032 29.700 0.563 0.000 1.199 291 E HN 1.122 nan 8.360 nan 0.000 0.422 292 A N 4.129 127.215 122.820 0.444 0.000 2.572 292 A HA 0.765 5.089 4.320 0.007 0.000 0.295 292 A C -1.591 176.224 177.584 0.385 0.000 1.072 292 A CA -0.664 51.601 52.037 0.380 0.000 0.691 292 A CB 1.281 20.459 19.000 0.296 0.000 1.291 292 A HN 0.644 nan 8.150 nan 0.000 0.404 293 I N 0.840 121.588 120.570 0.297 0.000 2.913 293 I HA 0.337 4.511 4.170 0.007 0.000 0.302 293 I C -1.261 174.990 176.117 0.223 0.000 1.246 293 I CA -0.880 60.576 61.300 0.261 0.000 1.010 293 I CB 2.141 40.230 38.000 0.149 0.000 1.259 293 I HN 0.752 nan 8.210 nan 0.000 0.434 294 N N 5.157 123.963 118.700 0.177 0.000 2.513 294 N HA 0.510 5.254 4.740 0.007 0.000 0.274 294 N C -1.116 174.443 175.510 0.082 0.000 1.189 294 N CA 0.165 53.257 53.050 0.070 0.000 0.975 294 N CB 1.320 39.803 38.487 -0.007 0.000 1.157 294 N HN 0.438 nan 8.380 nan 0.000 0.465 295 F N -1.525 118.319 119.950 -0.176 0.000 2.715 295 F HA 0.859 5.388 4.527 0.003 0.000 0.318 295 F C -1.360 174.221 175.800 -0.366 0.000 1.141 295 F CA -1.255 56.583 58.000 -0.270 0.000 0.950 295 F CB 0.998 39.840 39.000 -0.264 0.000 1.374 295 F HN 0.432 nan 8.300 nan 0.000 0.477 296 A N 0.656 123.329 122.820 -0.245 0.000 2.498 296 A HA 0.879 5.204 4.320 0.007 0.000 0.298 296 A C -0.710 176.829 177.584 -0.074 0.000 1.075 296 A CA -0.178 51.654 52.037 -0.343 0.000 0.714 296 A CB 1.476 20.151 19.000 -0.543 0.000 1.299 296 A HN 1.396 nan 8.150 nan 0.000 0.407 297 T N -1.848 112.753 114.554 0.078 0.000 2.864 297 T HA 0.679 5.034 4.350 0.007 0.000 0.289 297 T C -2.476 172.378 174.700 0.257 0.000 1.082 297 T CA -1.666 60.503 62.100 0.114 0.000 1.009 297 T CB 1.412 70.302 68.868 0.036 0.000 1.234 297 T HN 0.156 nan 8.240 nan 0.000 0.526 298 P HA -0.049 nan 4.420 nan 0.000 0.216 298 P C 1.557 178.960 177.300 0.172 0.000 1.150 298 P CA 0.919 64.110 63.100 0.152 0.000 0.843 298 P CB 0.069 31.819 31.700 0.084 0.000 0.787 299 R N -1.523 119.098 120.500 0.202 0.000 2.152 299 R HA -0.166 4.179 4.340 0.007 0.000 0.232 299 R C 2.076 178.568 176.300 0.321 0.000 1.117 299 R CA 1.199 57.426 56.100 0.211 0.000 0.981 299 R CB -0.716 29.694 30.300 0.184 0.000 0.870 299 R HN 0.263 nan 8.270 nan 0.000 0.451 300 W N 0.967 122.398 121.300 0.218 0.000 2.425 300 W HA -0.130 4.543 4.660 0.021 0.000 0.277 300 W C 1.318 177.925 176.519 0.148 0.000 1.231 300 W CA 0.539 57.997 57.345 0.188 0.000 1.248 300 W CB -0.021 29.536 29.460 0.162 0.000 1.117 300 W HN -0.050 nan 8.180 nan 0.000 0.568 301 I N 1.519 121.942 120.570 -0.245 0.000 2.113 301 I HA -0.375 3.800 4.170 0.007 0.000 0.242 301 I C 1.870 177.611 176.117 -0.627 0.000 1.057 301 I CA 2.247 63.174 61.300 -0.622 0.000 1.314 301 I CB -1.576 36.293 38.000 -0.218 0.000 1.022 301 I HN 0.009 nan 8.210 nan 0.000 0.408 302 D N -0.296 119.884 120.400 -0.367 0.000 2.178 302 D HA -0.190 4.454 4.640 0.007 0.000 0.201 302 D C 2.188 178.210 176.300 -0.463 0.000 0.980 302 D CA 1.147 54.922 54.000 -0.374 0.000 0.842 302 D CB -0.311 40.295 40.800 -0.323 0.000 0.948 302 D HN 0.404 nan 8.370 nan 0.000 0.472 303 Y N 0.779 120.823 120.300 -0.426 0.000 2.200 303 Y HA -0.029 4.526 4.550 0.008 0.000 0.290 303 Y C 2.667 178.310 175.900 -0.428 0.000 1.137 303 Y CA 1.299 59.183 58.100 -0.360 0.000 1.163 303 Y CB -0.610 37.722 38.460 -0.215 0.000 0.988 303 Y HN -0.001 nan 8.280 nan 0.000 0.518 304 G N 0.073 108.457 108.800 -0.694 0.000 2.418 304 G HA2 -0.241 3.723 3.960 0.007 0.000 0.217 304 G HA3 -0.241 3.723 3.960 0.007 0.000 0.217 304 G C 1.592 176.303 174.900 -0.315 0.000 1.158 304 G CA 0.896 45.659 45.100 -0.561 0.000 0.771 304 G HN 0.319 nan 8.290 nan 0.000 0.545 305 K N -0.308 119.876 120.400 -0.361 0.000 2.147 305 K HA 0.066 4.391 4.320 0.007 0.000 0.205 305 K C 2.265 178.763 176.600 -0.171 0.000 1.049 305 K CA 1.063 57.213 56.287 -0.228 0.000 0.936 305 K CB -0.142 32.221 32.500 -0.228 0.000 0.722 305 K HN 0.339 nan 8.250 nan 0.000 0.446 306 M N 0.371 119.853 119.600 -0.197 0.000 2.428 306 M HA 0.154 4.638 4.480 0.007 0.000 0.239 306 M C 0.255 176.484 176.300 -0.118 0.000 1.121 306 M CA -0.330 54.870 55.300 -0.167 0.000 1.019 306 M CB 0.608 33.065 32.600 -0.239 0.000 1.485 306 M HN -0.049 nan 8.290 nan 0.000 0.484 307 A N 1.255 124.031 122.820 -0.073 0.000 2.520 307 A HA 0.283 4.607 4.320 0.007 0.000 0.245 307 A C 0.410 178.011 177.584 0.028 0.000 1.072 307 A CA 0.029 52.067 52.037 0.002 0.000 0.761 307 A CB 0.133 19.171 19.000 0.065 0.000 1.004 307 A HN 0.298 nan 8.150 nan 0.000 0.499 308 S N 1.847 117.587 115.700 0.067 0.000 2.562 308 S HA 0.272 4.747 4.470 0.007 0.000 0.281 308 S C 0.051 174.728 174.600 0.129 0.000 1.333 308 S CA -0.127 58.133 58.200 0.100 0.000 1.052 308 S CB 0.285 63.566 63.200 0.135 0.000 0.884 308 S HN 0.691 nan 8.310 nan 0.000 0.506 309 Q N 0.870 120.761 119.800 0.152 0.000 2.365 309 Q HA 0.318 4.663 4.340 0.007 0.000 0.269 309 Q C -0.604 175.561 176.000 0.275 0.000 1.061 309 Q CA -0.535 55.405 55.803 0.228 0.000 0.816 309 Q CB 1.769 30.647 28.738 0.233 0.000 1.325 309 Q HN 0.767 nan 8.270 nan 0.000 0.446 310 C N 1.760 121.259 119.300 0.331 0.000 2.415 310 C HA 0.471 4.936 4.460 0.007 0.000 0.369 310 C C 0.789 175.952 174.990 0.288 0.000 1.279 310 C CA -0.005 59.196 59.018 0.304 0.000 1.886 310 C CB -0.645 27.297 27.740 0.336 0.000 2.468 310 C HN 0.790 nan 8.230 nan 0.000 0.553 311 S N 2.912 118.734 115.700 0.204 0.000 2.650 311 S HA 0.037 4.511 4.470 0.007 0.000 0.240 311 S C 1.222 175.857 174.600 0.057 0.000 1.007 311 S CA 0.243 58.504 58.200 0.102 0.000 0.984 311 S CB -0.194 63.074 63.200 0.115 0.000 0.910 311 S HN 1.021 nan 8.310 nan 0.000 0.509 312 C N 0.710 120.069 119.300 0.098 0.000 2.618 312 C HA 0.581 5.045 4.460 0.007 0.000 0.264 312 C C 1.935 176.924 174.990 -0.001 0.000 1.334 312 C CA 0.204 59.262 59.018 0.067 0.000 1.731 312 C CB -1.250 26.569 27.740 0.131 0.000 1.852 312 C HN 0.638 nan 8.230 nan 0.000 0.566 313 G N 0.678 109.460 108.800 -0.030 0.000 2.159 313 G HA2 -0.243 3.722 3.960 0.007 0.000 0.227 313 G HA3 -0.243 3.722 3.960 0.007 0.000 0.227 313 G C 0.440 175.276 174.900 -0.106 0.000 0.986 313 G CA 0.593 45.647 45.100 -0.077 0.000 0.651 313 G HN 0.563 nan 8.290 nan 0.000 0.523 314 E N 0.017 120.119 120.200 -0.164 0.000 2.481 314 E HA 0.603 4.957 4.350 0.007 0.000 0.198 314 E C 1.369 177.841 176.600 -0.213 0.000 1.027 314 E CA 1.015 57.204 56.400 -0.351 0.000 0.900 314 E CB 0.314 29.439 29.700 -0.958 0.000 0.993 314 E HN 0.908 nan 8.360 nan 0.000 0.482 315 A N 1.271 124.087 122.820 -0.007 0.000 3.218 315 A HA 0.409 4.734 4.320 0.007 0.000 0.321 315 A C -0.722 176.918 177.584 0.092 0.000 1.012 315 A CA -0.682 51.424 52.037 0.115 0.000 0.948 315 A CB -0.187 18.968 19.000 0.259 0.000 1.050 315 A HN 0.007 nan 8.150 nan 0.000 0.492 316 R N 0.086 120.603 120.500 0.027 0.000 2.484 316 R HA 0.347 4.691 4.340 0.007 0.000 0.293 316 R C 0.593 176.942 176.300 0.082 0.000 1.023 316 R CA 0.113 56.224 56.100 0.018 0.000 1.037 316 R CB 0.323 30.609 30.300 -0.023 0.000 0.951 316 R HN 0.312 nan 8.270 nan 0.000 0.418 317 V N 1.016 121.017 119.914 0.145 0.000 5.543 317 V HA 0.444 4.569 4.120 0.007 0.000 0.165 317 V C 0.413 176.603 176.094 0.161 0.000 1.117 317 V CA -0.081 62.333 62.300 0.190 0.000 1.362 317 V CB 0.769 32.775 31.823 0.304 0.000 2.295 317 V HN 0.825 nan 8.190 nan 0.000 0.331 318 T N -0.949 113.758 114.554 0.254 0.000 2.812 318 T HA 0.478 4.832 4.350 0.007 0.000 0.294 318 T C 0.125 175.065 174.700 0.401 0.000 1.159 318 T CA -0.379 61.845 62.100 0.206 0.000 1.008 318 T CB 1.565 70.532 68.868 0.164 0.000 1.289 318 T HN 0.078 nan 8.240 nan 0.000 0.514 319 F N 1.616 121.661 119.950 0.157 0.000 2.216 319 F HA -0.087 4.442 4.527 0.003 0.000 0.300 319 F C 2.936 178.799 175.800 0.106 0.000 1.085 319 F CA 1.195 59.281 58.000 0.143 0.000 1.326 319 F CB -1.462 37.602 39.000 0.106 0.000 1.027 319 F HN 0.649 nan 8.300 nan 0.000 0.497 320 S N -0.265 115.593 115.700 0.265 0.000 2.370 320 S HA -0.273 4.202 4.470 0.007 0.000 0.226 320 S C 2.039 176.605 174.600 -0.056 0.000 1.033 320 S CA 1.277 59.533 58.200 0.093 0.000 1.011 320 S CB -0.806 62.494 63.200 0.167 0.000 0.852 320 S HN 0.434 nan 8.310 nan 0.000 0.457 321 M N 1.562 121.280 119.600 0.197 0.000 2.476 321 M HA -0.055 4.429 4.480 0.007 0.000 0.262 321 M C 1.999 178.331 176.300 0.053 0.000 1.079 321 M CA 1.026 56.467 55.300 0.233 0.000 1.104 321 M CB -0.349 32.480 32.600 0.382 0.000 1.409 321 M HN 0.456 nan 8.290 nan 0.000 0.467 322 D N 0.458 120.985 120.400 0.211 0.000 2.116 322 D HA -0.190 4.454 4.640 0.007 0.000 0.193 322 D C 1.614 177.928 176.300 0.023 0.000 0.998 322 D CA 1.787 55.958 54.000 0.285 0.000 0.836 322 D CB 0.314 41.307 40.800 0.322 0.000 0.951 322 D HN 0.419 nan 8.370 nan 0.000 0.449 323 A N -0.300 122.406 122.820 -0.190 0.000 1.968 323 A HA -0.076 4.249 4.320 0.007 0.000 0.217 323 A C 1.944 179.428 177.584 -0.166 0.000 1.169 323 A CA 0.659 52.549 52.037 -0.245 0.000 0.638 323 A CB -0.760 18.048 19.000 -0.320 0.000 0.812 323 A HN 0.203 nan 8.150 nan 0.000 0.446 324 F N 0.127 120.086 119.950 0.016 0.000 2.146 324 F HA -0.106 4.419 4.527 -0.004 0.000 0.298 324 F C 2.408 178.176 175.800 -0.054 0.000 1.096 324 F CA 1.091 59.115 58.000 0.041 0.000 1.275 324 F CB -1.116 37.965 39.000 0.134 0.000 1.008 324 F HN 0.024 nan 8.300 nan 0.000 0.480 325 V N 0.096 120.006 119.914 -0.007 0.000 2.358 325 V HA -0.242 3.882 4.120 0.007 0.000 0.246 325 V C 2.525 178.588 176.094 -0.051 0.000 1.047 325 V CA 1.861 64.086 62.300 -0.124 0.000 1.035 325 V CB -0.770 30.755 31.823 -0.497 0.000 0.658 325 V HN 0.215 nan 8.190 nan 0.000 0.452 326 R N -0.275 120.114 120.500 -0.185 0.000 2.091 326 R HA -0.158 4.187 4.340 0.007 0.000 0.238 326 R C 2.111 178.251 176.300 -0.267 0.000 1.136 326 R CA 1.748 57.520 56.100 -0.547 0.000 0.959 326 R CB -0.072 29.788 30.300 -0.734 0.000 0.856 326 R HN 0.377 nan 8.270 nan 0.000 0.437 327 I N 0.025 120.518 120.570 -0.128 0.000 2.628 327 I HA -0.110 4.064 4.170 0.007 0.000 0.255 327 I C 2.078 178.172 176.117 -0.038 0.000 1.119 327 I CA 0.967 62.228 61.300 -0.064 0.000 1.448 327 I CB -0.803 37.195 38.000 -0.004 0.000 1.133 327 I HN 0.217 nan 8.210 nan 0.000 0.438 328 L N -0.183 121.030 121.223 -0.015 0.000 2.307 328 L HA 0.015 4.360 4.340 0.007 0.000 0.211 328 L C 0.593 177.431 176.870 -0.053 0.000 1.099 328 L CA 0.701 55.514 54.840 -0.045 0.000 0.816 328 L CB -0.150 41.872 42.059 -0.062 0.000 0.952 328 L HN 0.260 nan 8.230 nan 0.000 0.455 329 Q N -0.273 119.508 119.800 -0.033 0.000 2.719 329 Q HA 0.167 4.511 4.340 0.007 0.000 0.376 329 Q C -1.783 174.237 176.000 0.032 0.000 0.856 329 Q CA -1.422 54.374 55.803 -0.011 0.000 1.038 329 Q CB 1.041 29.771 28.738 -0.014 0.000 1.418 329 Q HN 0.064 nan 8.270 nan 0.000 0.395 330 P HA -0.271 nan 4.420 nan 0.000 0.216 330 P C 1.058 178.419 177.300 0.101 0.000 1.153 330 P CA 1.293 64.416 63.100 0.038 0.000 0.858 330 P CB 0.406 32.104 31.700 -0.003 0.000 0.789 331 E N 0.074 120.316 120.200 0.069 0.000 2.204 331 E HA -0.172 4.183 4.350 0.007 0.000 0.195 331 E C 1.907 178.572 176.600 0.107 0.000 0.990 331 E CA 0.818 57.264 56.400 0.076 0.000 0.821 331 E CB 0.014 29.741 29.700 0.045 0.000 0.750 331 E HN 0.254 nan 8.360 nan 0.000 0.477 332 R N -1.064 119.511 120.500 0.124 0.000 2.280 332 R HA -0.022 4.322 4.340 0.007 0.000 0.195 332 R C 1.949 178.386 176.300 0.230 0.000 0.935 332 R CA 0.139 56.329 56.100 0.149 0.000 1.033 332 R CB -0.102 30.266 30.300 0.114 0.000 0.964 332 R HN 0.191 nan 8.270 nan 0.000 0.489 333 Y N 2.516 122.887 120.300 0.118 0.000 2.114 333 Y HA -0.256 4.298 4.550 0.006 0.000 0.284 333 Y C 1.684 177.737 175.900 0.254 0.000 1.143 333 Y CA 1.701 59.910 58.100 0.182 0.000 1.135 333 Y CB -0.173 38.351 38.460 0.106 0.000 0.980 333 Y HN -0.047 nan 8.280 nan 0.000 0.499 334 D N 0.151 120.614 120.400 0.106 0.000 2.106 334 D HA -0.223 4.422 4.640 0.007 0.000 0.191 334 D C 2.253 178.539 176.300 -0.022 0.000 0.997 334 D CA 1.717 55.713 54.000 -0.006 0.000 0.834 334 D CB -0.712 40.133 40.800 0.074 0.000 0.956 334 D HN 0.408 nan 8.370 nan 0.000 0.448 335 L N -0.334 120.924 121.223 0.058 0.000 2.017 335 L HA -0.127 4.218 4.340 0.007 0.000 0.208 335 L C 2.219 179.135 176.870 0.076 0.000 1.073 335 L CA 1.639 56.517 54.840 0.064 0.000 0.745 335 L CB -0.533 41.583 42.059 0.096 0.000 0.894 335 L HN 0.203 nan 8.230 nan 0.000 0.432 336 W N 0.563 121.832 121.300 -0.051 0.000 2.335 336 W HA -0.244 4.419 4.660 0.005 0.000 0.311 336 W C 2.568 179.027 176.519 -0.101 0.000 1.213 336 W CA 2.004 59.326 57.345 -0.039 0.000 1.274 336 W CB -0.207 29.254 29.460 0.002 0.000 1.148 336 W HN -0.029 nan 8.180 nan 0.000 0.498 337 K N 0.847 121.130 120.400 -0.195 0.000 2.001 337 K HA -0.268 4.057 4.320 0.007 0.000 0.214 337 K C 2.245 178.626 176.600 -0.364 0.000 1.050 337 K CA 2.519 58.537 56.287 -0.449 0.000 0.934 337 K CB -0.798 31.404 32.500 -0.497 0.000 0.718 337 K HN 0.452 nan 8.250 nan 0.000 0.443 338 R N -0.430 119.939 120.500 -0.219 0.000 2.152 338 R HA -0.065 4.279 4.340 0.007 0.000 0.232 338 R C 2.170 178.373 176.300 -0.161 0.000 1.117 338 R CA 1.602 57.612 56.100 -0.149 0.000 0.981 338 R CB -0.852 29.398 30.300 -0.082 0.000 0.870 338 R HN 0.163 nan 8.270 nan 0.000 0.451 339 G N 0.839 109.519 108.800 -0.200 0.000 2.432 339 G HA2 -0.229 3.736 3.960 0.007 0.000 0.219 339 G HA3 -0.229 3.736 3.960 0.007 0.000 0.219 339 G C 1.365 176.102 174.900 -0.271 0.000 1.135 339 G CA 0.259 45.240 45.100 -0.197 0.000 0.767 339 G HN 0.295 nan 8.290 nan 0.000 0.550 340 Q N 0.459 120.000 119.800 -0.432 0.000 2.311 340 Q HA 0.027 4.372 4.340 0.007 0.000 0.203 340 Q C 0.308 176.199 176.000 -0.183 0.000 0.954 340 Q CA 0.569 56.140 55.803 -0.387 0.000 0.885 340 Q CB 0.114 28.458 28.738 -0.656 0.000 0.963 340 Q HN 0.437 nan 8.270 nan 0.000 0.471 341 D N 0.000 120.308 120.400 -0.153 0.000 6.856 341 D HA 0.000 4.644 4.640 0.007 0.000 0.175 341 D CA 0.000 53.953 54.000 -0.078 0.000 0.868 341 D CB 0.000 40.763 40.800 -0.062 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683