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 2j0m_1_A DATA FIRST_RESID 31 DATA SEQUENCE GAMERVLKVF HYFENSSEPT TWASIIRHGD ATDVRGIIQK IVDCHKVKNV DATA SEQUENCE ACYGLRLSHL QSEEVHWLHL DMGVSNVREK FELAHPPEEW KYELRIRYLP DATA SEQUENCE KGFLNQFTED KPTLNFFYQQ VKNDYMLEIA DQVDQEIALK LGCLEIRRSY DATA SEQUENCE GEMRGNALEK KSNYEVLEKD VGLRRFFPKS LLDSVKAKTL RKLIQQTFRQ DATA SEQUENCE FANLNREESI LKFFEILSPV YRFDKECFKC ALGSSWIISV ELAIGPEEGI DATA SEQUENCE SYLTDKGANP THLADFNQVQ TIQYSNSEDK DRKGMLQLKI AGAPEPLTVT DATA SEQUENCE APSLTIAENM ADLIDGYCRL VNGATQSFI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 31 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 31 G C 0.000 174.893 174.900 -0.011 0.000 0.946 31 G CA 0.000 45.104 45.100 0.006 0.000 0.502 32 A N 0.364 123.174 122.820 -0.016 0.000 1.963 32 A HA 0.445 4.765 4.320 0.000 0.000 0.211 32 A C 2.296 179.854 177.584 -0.042 0.000 1.380 32 A CA 2.076 54.099 52.037 -0.024 0.000 0.690 32 A CB -0.706 18.286 19.000 -0.013 0.000 1.060 32 A HN 0.793 nan 8.150 nan 0.000 0.498 33 M N 0.872 120.451 119.600 -0.035 0.000 4.445 33 M HA -0.144 4.336 4.480 0.000 0.000 0.311 33 M C 0.348 176.609 176.300 -0.065 0.000 1.024 33 M CA 1.626 56.904 55.300 -0.037 0.000 1.049 33 M CB -1.174 31.414 32.600 -0.019 0.000 1.151 33 M HN 0.402 nan 8.290 nan 0.000 0.720 34 E N 0.059 120.199 120.200 -0.100 0.000 2.256 34 E HA 0.594 4.944 4.350 0.000 0.000 0.267 34 E C -0.551 176.015 176.600 -0.056 0.000 0.892 34 E CA -0.665 55.675 56.400 -0.100 0.000 0.775 34 E CB 2.454 32.022 29.700 -0.220 0.000 1.207 34 E HN 0.267 nan 8.360 nan 0.000 0.420 35 R N 0.545 121.033 120.500 -0.020 0.000 3.234 35 R HA 0.453 4.793 4.340 0.000 0.000 0.223 35 R C 1.012 177.312 176.300 -0.001 0.000 1.644 35 R CA -0.674 55.424 56.100 -0.003 0.000 1.009 35 R CB 0.343 30.650 30.300 0.011 0.000 1.959 35 R HN 0.226 nan 8.270 nan 0.000 0.534 36 V N 0.186 120.096 119.914 -0.007 0.000 2.339 36 V HA 0.068 4.189 4.120 0.000 0.000 0.234 36 V C 0.567 176.622 176.094 -0.066 0.000 1.053 36 V CA 0.388 62.674 62.300 -0.023 0.000 1.042 36 V CB -0.501 31.313 31.823 -0.016 0.000 0.678 36 V HN 0.606 nan 8.190 nan 0.000 0.475 37 L N 0.708 121.874 121.223 -0.096 0.000 2.648 37 L HA -0.144 4.196 4.340 0.000 0.000 0.643 37 L C -0.127 176.634 176.870 -0.180 0.000 1.007 37 L CA 0.306 55.010 54.840 -0.227 0.000 1.346 37 L CB -0.361 41.482 42.059 -0.361 0.000 1.929 37 L HN 0.411 nan 8.230 nan 0.000 0.915 38 K N 3.284 123.610 120.400 -0.123 0.000 2.285 38 K HA 0.611 4.931 4.320 0.000 0.000 0.286 38 K C -0.566 175.944 176.600 -0.150 0.000 1.072 38 K CA -0.555 55.622 56.287 -0.184 0.000 0.913 38 K CB 0.835 33.192 32.500 -0.239 0.000 1.067 38 K HN 0.296 nan 8.250 nan 0.000 0.479 39 V N 6.533 126.361 119.914 -0.144 0.000 2.277 39 V HA 0.252 4.373 4.120 0.000 0.000 0.269 39 V C -0.433 175.659 176.094 -0.003 0.000 1.036 39 V CA -0.795 61.531 62.300 0.043 0.000 0.821 39 V CB -0.406 31.481 31.823 0.107 0.000 1.052 39 V HN 0.610 nan 8.190 nan 0.000 0.462 40 F N 5.568 125.552 119.950 0.056 0.000 2.578 40 F HA 0.286 4.813 4.527 0.000 0.000 0.376 40 F C 1.278 177.036 175.800 -0.070 0.000 1.085 40 F CA 0.359 58.306 58.000 -0.088 0.000 1.260 40 F CB 0.164 39.093 39.000 -0.119 0.000 1.095 40 F HN 0.646 nan 8.300 nan 0.000 0.573 41 H N 1.264 120.375 119.070 0.069 0.000 2.906 41 H HA 0.380 4.937 4.556 0.000 0.000 0.337 41 H C -1.529 173.540 175.328 -0.431 0.000 1.257 41 H CA -1.030 55.001 56.048 -0.027 0.000 1.192 41 H CB 1.189 31.115 29.762 0.274 0.000 1.912 41 H HN 0.590 nan 8.280 nan 0.000 0.573 42 Y N 0.135 120.177 120.300 -0.430 0.000 2.617 42 Y HA 0.282 4.833 4.550 0.000 0.000 0.328 42 Y C -0.940 174.285 175.900 -1.126 0.000 0.946 42 Y CA -0.546 57.007 58.100 -0.912 0.000 1.241 42 Y CB 0.175 37.806 38.460 -1.383 0.000 1.226 42 Y HN 0.293 nan 8.280 nan 0.000 0.582 43 F N 0.854 120.650 119.950 -0.257 0.000 2.415 43 F HA 0.247 4.774 4.527 0.000 0.000 0.348 43 F C 0.686 175.979 175.800 -0.846 0.000 1.119 43 F CA -1.041 56.691 58.000 -0.446 0.000 1.069 43 F CB 0.874 39.432 39.000 -0.735 0.000 1.124 43 F HN 0.101 nan 8.300 nan 0.000 0.472 44 E N 2.890 122.704 120.200 -0.643 0.000 2.366 44 E HA 0.008 4.358 4.350 0.000 0.000 0.266 44 E C -0.100 176.161 176.600 -0.565 0.000 1.015 44 E CA 0.173 55.993 56.400 -0.967 0.000 0.906 44 E CB 0.381 29.862 29.700 -0.365 0.000 0.979 44 E HN 0.573 nan 8.360 nan 0.000 0.443 45 N N 2.278 120.641 118.700 -0.560 0.000 2.377 45 N HA -0.020 4.720 4.740 0.000 0.000 0.259 45 N C -0.755 174.910 175.510 0.259 0.000 1.332 45 N CA 0.595 53.625 53.050 -0.033 0.000 0.877 45 N CB 0.685 39.183 38.487 0.019 0.000 1.299 45 N HN 0.540 nan 8.380 nan 0.000 0.501 46 S N -1.013 114.859 115.700 0.287 0.000 3.462 46 S HA -0.247 4.223 4.470 0.000 0.000 0.370 46 S C 0.962 175.709 174.600 0.246 0.000 1.028 46 S CA 1.218 59.569 58.200 0.251 0.000 1.119 46 S CB -2.253 61.039 63.200 0.152 0.000 0.906 46 S HN 0.543 nan 8.310 nan 0.000 0.471 47 S N -0.474 115.428 115.700 0.337 0.000 3.385 47 S HA 0.669 5.140 4.470 0.000 0.000 0.176 47 S C -0.178 174.439 174.600 0.028 0.000 0.851 47 S CA 0.198 58.506 58.200 0.179 0.000 1.039 47 S CB 0.450 63.766 63.200 0.193 0.000 1.241 47 S HN 0.711 nan 8.310 nan 0.000 0.859 48 E N 1.795 121.912 120.200 -0.137 0.000 2.281 48 E HA 0.543 4.893 4.350 0.000 0.000 0.266 48 E C -2.771 173.318 176.600 -0.850 0.000 0.893 48 E CA -2.178 54.002 56.400 -0.367 0.000 0.798 48 E CB 1.961 31.526 29.700 -0.224 0.000 1.245 48 E HN 0.087 nan 8.360 nan 0.000 0.410 49 P HA -0.142 nan 4.420 nan 0.000 0.226 49 P C 1.016 177.780 177.300 -0.893 0.000 1.146 49 P CA 1.459 63.394 63.100 -1.940 0.000 0.773 49 P CB 0.225 31.135 31.700 -1.316 0.000 0.772 50 T N -3.197 111.033 114.554 -0.540 0.000 2.942 50 T HA -0.069 4.282 4.350 0.000 0.000 0.265 50 T C 1.425 176.080 174.700 -0.075 0.000 1.062 50 T CA 1.691 63.627 62.100 -0.274 0.000 1.139 50 T CB -1.148 67.591 68.868 -0.214 0.000 0.883 50 T HN 0.174 nan 8.240 nan 0.000 0.468 51 T N -2.245 112.231 114.554 -0.130 0.000 3.176 51 T HA 0.265 4.615 4.350 0.000 0.000 0.263 51 T C -0.195 174.526 174.700 0.036 0.000 1.021 51 T CA -0.880 61.233 62.100 0.023 0.000 0.905 51 T CB -0.512 68.350 68.868 -0.010 0.000 1.057 51 T HN 0.300 nan 8.240 nan 0.000 0.558 52 W N 2.806 124.046 121.300 -0.100 0.000 2.605 52 W HA 0.686 5.347 4.660 0.000 0.000 0.327 52 W C 0.287 176.415 176.519 -0.651 0.000 1.332 52 W CA -1.385 55.786 57.345 -0.290 0.000 1.403 52 W CB -0.984 28.339 29.460 -0.229 0.000 1.452 52 W HN 0.452 nan 8.180 nan 0.000 0.503 53 A N 2.342 124.857 122.820 -0.508 0.000 2.594 53 A HA 0.629 4.949 4.320 0.000 0.000 0.296 53 A C -0.943 176.551 177.584 -0.151 0.000 1.061 53 A CA -0.637 51.058 52.037 -0.569 0.000 0.689 53 A CB 1.161 19.680 19.000 -0.801 0.000 1.280 53 A HN 0.119 nan 8.150 nan 0.000 0.406 54 S N 0.941 116.687 115.700 0.077 0.000 2.457 54 S HA 0.507 4.977 4.470 0.000 0.000 0.289 54 S C -0.090 174.502 174.600 -0.013 0.000 1.163 54 S CA -0.272 58.006 58.200 0.129 0.000 1.078 54 S CB 0.172 63.502 63.200 0.216 0.000 0.987 54 S HN 0.461 nan 8.310 nan 0.000 0.482 55 I N 4.493 125.048 120.570 -0.025 0.000 2.347 55 I HA 0.217 4.387 4.170 0.000 0.000 0.294 55 I C -0.103 175.997 176.117 -0.029 0.000 1.090 55 I CA -0.295 60.976 61.300 -0.048 0.000 1.314 55 I CB -0.195 37.782 38.000 -0.038 0.000 1.423 55 I HN 0.502 nan 8.210 nan 0.000 0.503 56 I N 4.112 124.657 120.570 -0.042 0.000 2.347 56 I HA 0.499 4.669 4.170 0.000 0.000 0.283 56 I C 0.313 176.412 176.117 -0.030 0.000 1.058 56 I CA -0.366 60.914 61.300 -0.033 0.000 1.202 56 I CB 0.358 38.340 38.000 -0.031 0.000 1.386 56 I HN 0.436 nan 8.210 nan 0.000 0.475 57 R N 2.290 122.782 120.500 -0.013 0.000 2.668 57 R HA 0.168 4.509 4.340 0.000 0.000 0.268 57 R C 1.327 177.652 176.300 0.041 0.000 1.232 57 R CA -0.479 55.631 56.100 0.016 0.000 1.166 57 R CB 0.132 30.445 30.300 0.022 0.000 1.179 57 R HN 0.725 nan 8.270 nan 0.000 0.606 58 H N 0.336 119.391 119.070 -0.024 0.000 2.460 58 H HA -0.097 4.460 4.556 0.000 0.000 0.297 58 H C 1.104 176.422 175.328 -0.017 0.000 1.103 58 H CA 1.483 57.519 56.048 -0.020 0.000 1.292 58 H CB 0.069 29.823 29.762 -0.015 0.000 1.376 58 H HN 0.725 nan 8.280 nan 0.000 0.531 59 G N 0.210 108.919 108.800 -0.151 0.000 3.295 59 G HA2 0.040 4.001 3.960 0.000 0.000 0.231 59 G HA3 0.040 4.001 3.960 0.000 0.000 0.231 59 G C -0.726 174.089 174.900 -0.143 0.000 1.277 59 G CA 0.112 45.094 45.100 -0.197 0.000 1.013 59 G HN 0.429 nan 8.290 nan 0.000 0.509 60 D N -2.537 117.783 120.400 -0.133 0.000 2.712 60 D HA 0.262 4.902 4.640 0.000 0.000 0.231 60 D C 0.328 176.594 176.300 -0.057 0.000 1.105 60 D CA 0.076 54.026 54.000 -0.083 0.000 0.762 60 D CB 1.031 41.795 40.800 -0.059 0.000 2.410 60 D HN 0.049 nan 8.370 nan 0.000 0.467 61 A N 1.353 124.149 122.820 -0.040 0.000 2.080 61 A HA 0.442 4.762 4.320 0.000 0.000 0.211 61 A C 1.202 178.763 177.584 -0.038 0.000 1.708 61 A CA 1.536 53.548 52.037 -0.042 0.000 0.825 61 A CB 0.820 19.806 19.000 -0.024 0.000 1.261 61 A HN 0.587 nan 8.150 nan 0.000 0.573 62 T N -1.937 112.609 114.554 -0.014 0.000 3.795 62 T HA 0.076 4.427 4.350 0.000 0.000 0.279 62 T C -1.283 173.428 174.700 0.019 0.000 0.922 62 T CA 0.942 63.042 62.100 0.000 0.000 0.705 62 T CB -0.554 68.311 68.868 -0.005 0.000 1.164 62 T HN 0.738 nan 8.240 nan 0.000 0.882 63 D N -0.225 120.188 120.400 0.021 0.000 2.895 63 D HA 0.490 5.130 4.640 0.000 0.000 0.320 63 D C 1.083 177.410 176.300 0.045 0.000 1.249 63 D CA -0.072 53.950 54.000 0.038 0.000 0.997 63 D CB 0.684 41.502 40.800 0.031 0.000 1.430 63 D HN -0.006 nan 8.370 nan 0.000 0.558 64 V N 0.010 119.959 119.914 0.058 0.000 2.302 64 V HA -0.099 4.021 4.120 0.000 0.000 0.243 64 V C 2.693 178.824 176.094 0.061 0.000 1.036 64 V CA 2.198 64.547 62.300 0.081 0.000 1.020 64 V CB -0.875 31.018 31.823 0.116 0.000 0.657 64 V HN 0.689 nan 8.190 nan 0.000 0.453 65 R N 0.967 121.482 120.500 0.026 0.000 2.226 65 R HA -0.170 4.171 4.340 0.000 0.000 0.246 65 R C 2.032 178.343 176.300 0.017 0.000 1.161 65 R CA 1.963 58.073 56.100 0.016 0.000 0.997 65 R CB -0.809 29.480 30.300 -0.019 0.000 0.870 65 R HN 0.507 nan 8.270 nan 0.000 0.465 66 G N 1.282 110.092 108.800 0.016 0.000 2.464 66 G HA2 -0.175 3.785 3.960 0.000 0.000 0.214 66 G HA3 -0.175 3.785 3.960 0.000 0.000 0.214 66 G C 1.310 176.219 174.900 0.015 0.000 1.218 66 G CA 0.846 45.950 45.100 0.008 0.000 0.794 66 G HN 0.186 nan 8.290 nan 0.000 0.542 67 I N 1.500 122.089 120.570 0.032 0.000 2.065 67 I HA -0.254 3.916 4.170 0.000 0.000 0.236 67 I C 2.887 179.032 176.117 0.048 0.000 1.028 67 I CA 1.366 62.692 61.300 0.044 0.000 1.299 67 I CB -1.430 36.615 38.000 0.075 0.000 1.015 67 I HN 0.188 nan 8.210 nan 0.000 0.396 68 I N 0.348 120.959 120.570 0.068 0.000 2.074 68 I HA -0.412 3.758 4.170 0.000 0.000 0.238 68 I C 2.812 178.925 176.117 -0.007 0.000 1.037 68 I CA 1.828 63.159 61.300 0.052 0.000 1.301 68 I CB -0.680 37.369 38.000 0.083 0.000 1.016 68 I HN 0.386 nan 8.210 nan 0.000 0.400 69 Q N 0.269 120.065 119.800 -0.007 0.000 2.152 69 Q HA -0.304 4.036 4.340 0.000 0.000 0.206 69 Q C 2.242 178.215 176.000 -0.044 0.000 0.985 69 Q CA 2.001 57.787 55.803 -0.029 0.000 0.863 69 Q CB -0.196 28.531 28.738 -0.018 0.000 0.904 69 Q HN 0.457 nan 8.270 nan 0.000 0.422 70 K N 0.755 121.136 120.400 -0.031 0.000 2.002 70 K HA -0.156 4.164 4.320 0.000 0.000 0.209 70 K C 1.914 178.479 176.600 -0.058 0.000 1.048 70 K CA 1.265 57.526 56.287 -0.043 0.000 0.930 70 K CB -0.106 32.377 32.500 -0.028 0.000 0.714 70 K HN 0.102 nan 8.250 nan 0.000 0.438 71 I N 1.382 121.937 120.570 -0.025 0.000 2.163 71 I HA -0.242 3.928 4.170 0.000 0.000 0.240 71 I C 2.353 178.429 176.117 -0.067 0.000 1.081 71 I CA 1.182 62.477 61.300 -0.009 0.000 1.353 71 I CB -0.381 37.680 38.000 0.102 0.000 1.054 71 I HN 0.156 nan 8.210 nan 0.000 0.407 72 V N -1.197 118.653 119.914 -0.107 0.000 2.469 72 V HA -0.260 3.860 4.120 0.000 0.000 0.251 72 V C 1.715 177.711 176.094 -0.164 0.000 1.064 72 V CA 2.140 64.325 62.300 -0.192 0.000 1.066 72 V CB -0.832 30.796 31.823 -0.326 0.000 0.667 72 V HN 0.317 nan 8.190 nan 0.000 0.461 73 D N -0.693 119.624 120.400 -0.139 0.000 2.277 73 D HA -0.012 4.629 4.640 0.000 0.000 0.208 73 D C 2.030 178.212 176.300 -0.196 0.000 0.962 73 D CA 1.258 55.178 54.000 -0.132 0.000 0.865 73 D CB -0.403 40.338 40.800 -0.099 0.000 0.939 73 D HN 0.559 nan 8.370 nan 0.000 0.510 74 C N 0.241 119.371 119.300 -0.283 0.000 2.422 74 C HA -0.091 4.369 4.460 0.000 0.000 0.279 74 C C 1.671 176.250 174.990 -0.686 0.000 1.305 74 C CA 0.600 59.322 59.018 -0.493 0.000 1.757 74 C CB -0.828 26.525 27.740 -0.644 0.000 1.962 74 C HN 0.460 nan 8.230 nan 0.000 0.499 75 H N -0.531 118.284 119.070 -0.426 0.000 2.528 75 H HA 0.132 4.688 4.556 0.000 0.000 0.282 75 H C 0.043 175.238 175.328 -0.222 0.000 1.097 75 H CA -0.021 55.779 56.048 -0.414 0.000 1.121 75 H CB -0.075 29.187 29.762 -0.833 0.000 1.590 75 H HN 0.488 nan 8.280 nan 0.000 0.553 76 K N 1.280 121.614 120.400 -0.109 0.000 3.730 76 K HA -0.136 4.185 4.320 0.000 0.000 0.276 76 K C -0.356 176.243 176.600 -0.002 0.000 0.904 76 K CA 0.044 56.299 56.287 -0.053 0.000 0.741 76 K CB -1.243 31.232 32.500 -0.041 0.000 1.542 76 K HN 0.055 nan 8.250 nan 0.000 0.446 77 V N 1.664 121.572 119.914 -0.010 0.000 2.614 77 V HA -0.005 4.115 4.120 0.000 0.000 0.291 77 V C 1.660 177.788 176.094 0.057 0.000 1.049 77 V CA 0.127 62.451 62.300 0.040 0.000 1.038 77 V CB 1.499 33.306 31.823 -0.027 0.000 0.980 77 V HN 0.425 nan 8.190 nan 0.000 0.481 78 K N 2.497 122.960 120.400 0.104 0.000 2.063 78 K HA 0.122 4.442 4.320 0.000 0.000 0.204 78 K C 0.703 177.386 176.600 0.139 0.000 1.039 78 K CA 0.572 56.923 56.287 0.106 0.000 0.957 78 K CB 0.037 32.604 32.500 0.112 0.000 0.764 78 K HN 0.581 nan 8.250 nan 0.000 0.447 79 N N 2.507 121.332 118.700 0.209 0.000 3.178 79 N HA 0.008 4.749 4.740 0.000 0.000 0.300 79 N C 0.707 176.402 175.510 0.308 0.000 1.242 79 N CA -0.037 53.157 53.050 0.240 0.000 1.192 79 N CB 0.788 39.463 38.487 0.313 0.000 1.463 79 N HN -0.047 nan 8.380 nan 0.000 0.539 80 V N 0.514 120.564 119.914 0.227 0.000 2.626 80 V HA -0.210 3.910 4.120 0.000 0.000 0.252 80 V C 2.456 178.708 176.094 0.263 0.000 1.067 80 V CA 1.572 64.013 62.300 0.236 0.000 1.081 80 V CB -0.593 31.286 31.823 0.093 0.000 0.686 80 V HN 0.500 nan 8.190 nan 0.000 0.468 81 A N -0.677 122.246 122.820 0.173 0.000 2.076 81 A HA -0.243 4.077 4.320 0.000 0.000 0.220 81 A C 2.135 179.821 177.584 0.170 0.000 1.160 81 A CA 2.117 54.223 52.037 0.114 0.000 0.653 81 A CB -0.904 18.128 19.000 0.053 0.000 0.801 81 A HN 0.650 nan 8.150 nan 0.000 0.455 82 C N -2.160 117.236 119.300 0.159 0.000 2.618 82 C HA 0.278 4.738 4.460 0.000 0.000 0.264 82 C C 0.440 175.309 174.990 -0.201 0.000 1.334 82 C CA -0.802 58.206 59.018 -0.017 0.000 1.731 82 C CB -1.827 25.807 27.740 -0.177 0.000 1.852 82 C HN 0.523 nan 8.230 nan 0.000 0.566 83 Y N 1.014 121.347 120.300 0.056 0.000 2.352 83 Y HA 0.599 5.149 4.550 0.000 0.000 0.326 83 Y C 0.799 176.786 175.900 0.144 0.000 1.166 83 Y CA 0.207 58.305 58.100 -0.003 0.000 1.182 83 Y CB 0.826 39.259 38.460 -0.046 0.000 1.216 83 Y HN 0.160 nan 8.280 nan 0.000 0.474 84 G N 1.433 110.421 108.800 0.314 0.000 2.672 84 G HA2 0.562 4.522 3.960 0.000 0.000 0.292 84 G HA3 0.562 4.522 3.960 0.000 0.000 0.292 84 G C -2.443 172.830 174.900 0.621 0.000 1.375 84 G CA -0.810 44.577 45.100 0.478 0.000 0.890 84 G HN 0.428 nan 8.290 nan 0.000 0.476 85 L N 0.629 122.195 121.223 0.570 0.000 2.305 85 L HA 0.690 5.031 4.340 0.000 0.000 0.284 85 L C 0.319 177.245 176.870 0.094 0.000 1.013 85 L CA -0.800 54.243 54.840 0.337 0.000 0.819 85 L CB 1.398 43.629 42.059 0.287 0.000 1.227 85 L HN 0.578 nan 8.230 nan 0.000 0.417 86 R N 4.411 124.770 120.500 -0.236 0.000 2.393 86 R HA 0.675 5.015 4.340 0.000 0.000 0.310 86 R C -1.675 174.420 176.300 -0.342 0.000 0.968 86 R CA -0.773 54.945 56.100 -0.637 0.000 0.867 86 R CB 1.261 30.970 30.300 -0.986 0.000 1.124 86 R HN 0.573 nan 8.270 nan 0.000 0.450 87 L N 3.500 124.488 121.223 -0.391 0.000 2.388 87 L HA 0.432 4.773 4.340 0.000 0.000 0.267 87 L C -1.454 175.284 176.870 -0.219 0.000 0.995 87 L CA 0.144 54.708 54.840 -0.460 0.000 0.864 87 L CB 1.530 43.124 42.059 -0.775 0.000 1.216 87 L HN 0.588 nan 8.230 nan 0.000 0.430 88 S N 3.476 119.168 115.700 -0.013 0.000 2.513 88 S HA 0.442 4.913 4.470 0.000 0.000 0.299 88 S C -0.848 173.849 174.600 0.162 0.000 1.087 88 S CA -0.565 57.724 58.200 0.149 0.000 1.012 88 S CB 0.695 63.893 63.200 -0.005 0.000 1.044 88 S HN 0.736 nan 8.310 nan 0.000 0.485 89 H N 4.079 123.043 119.070 -0.176 0.000 2.803 89 H HA 0.160 4.716 4.556 0.001 0.000 0.330 89 H C 0.639 175.752 175.328 -0.358 0.000 1.057 89 H CA 0.007 55.646 56.048 -0.681 0.000 1.458 89 H CB 0.827 29.995 29.762 -0.990 0.000 1.470 89 H HN 0.600 nan 8.280 nan 0.000 0.560 90 L N 2.417 123.289 121.223 -0.584 0.000 2.682 90 L HA 0.159 4.499 4.340 0.000 0.000 0.240 90 L C 0.794 177.484 176.870 -0.300 0.000 1.178 90 L CA 0.618 55.239 54.840 -0.364 0.000 0.970 90 L CB -0.123 41.737 42.059 -0.331 0.000 1.179 90 L HN 0.577 nan 8.230 nan 0.000 0.435 91 Q N -0.241 119.402 119.800 -0.261 0.000 2.057 91 Q HA 0.307 4.647 4.340 0.000 0.000 0.216 91 Q C -0.213 175.755 176.000 -0.053 0.000 0.788 91 Q CA 0.113 55.838 55.803 -0.131 0.000 1.053 91 Q CB 1.084 29.749 28.738 -0.121 0.000 1.210 91 Q HN 0.665 nan 8.270 nan 0.000 0.455 92 S N -1.864 113.808 115.700 -0.045 0.000 2.588 92 S HA 0.385 4.855 4.470 0.000 0.000 0.275 92 S C 0.126 174.715 174.600 -0.019 0.000 1.130 92 S CA -0.795 57.391 58.200 -0.023 0.000 0.855 92 S CB 1.726 64.916 63.200 -0.017 0.000 1.116 92 S HN 0.131 nan 8.310 nan 0.000 0.472 93 E N -0.125 120.073 120.200 -0.003 0.000 2.474 93 E HA 0.119 4.470 4.350 0.000 0.000 0.194 93 E C -0.492 176.122 176.600 0.022 0.000 1.041 93 E CA 0.104 56.506 56.400 0.004 0.000 0.874 93 E CB 0.216 29.920 29.700 0.007 0.000 0.914 93 E HN 0.545 nan 8.360 nan 0.000 0.498 94 E N 0.896 121.118 120.200 0.037 0.000 2.360 94 E HA 0.128 4.478 4.350 0.000 0.000 0.269 94 E C -0.892 175.744 176.600 0.059 0.000 1.022 94 E CA -0.005 56.422 56.400 0.045 0.000 0.887 94 E CB 1.309 31.047 29.700 0.063 0.000 0.990 94 E HN -0.186 nan 8.360 nan 0.000 0.426 95 V N 4.728 124.630 119.914 -0.020 0.000 2.555 95 V HA 0.264 4.385 4.120 0.000 0.000 0.302 95 V C -0.666 175.298 176.094 -0.216 0.000 1.038 95 V CA -0.678 61.578 62.300 -0.073 0.000 0.887 95 V CB 1.597 33.377 31.823 -0.072 0.000 0.991 95 V HN 0.651 nan 8.190 nan 0.000 0.434 96 H N 3.416 122.338 119.070 -0.246 0.000 2.685 96 H HA 0.232 4.788 4.556 0.000 0.000 0.307 96 H C -1.172 173.995 175.328 -0.268 0.000 1.017 96 H CA -0.420 55.490 56.048 -0.230 0.000 1.237 96 H CB 0.961 30.452 29.762 -0.452 0.000 1.409 96 H HN 0.632 nan 8.280 nan 0.000 0.488 97 W N 4.195 125.535 121.300 0.066 0.000 2.287 97 W HA 0.257 4.917 4.660 0.000 0.000 0.313 97 W C 0.032 176.637 176.519 0.144 0.000 1.267 97 W CA -0.490 56.917 57.345 0.102 0.000 1.201 97 W CB 0.710 30.235 29.460 0.109 0.000 1.196 97 W HN 0.331 nan 8.180 nan 0.000 0.536 98 L N 4.334 125.796 121.223 0.398 0.000 2.264 98 L HA 0.214 4.555 4.340 0.000 0.000 0.289 98 L C 0.426 177.509 176.870 0.356 0.000 1.044 98 L CA -1.212 53.829 54.840 0.335 0.000 0.807 98 L CB 0.351 42.565 42.059 0.258 0.000 1.192 98 L HN 0.393 nan 8.230 nan 0.000 0.425 99 H N 2.265 121.480 119.070 0.242 0.000 3.038 99 H HA -0.024 4.533 4.556 0.000 0.000 0.338 99 H C 0.791 176.220 175.328 0.169 0.000 1.041 99 H CA 0.439 56.604 56.048 0.196 0.000 1.394 99 H CB 0.855 30.725 29.762 0.180 0.000 1.357 99 H HN 0.542 nan 8.280 nan 0.000 0.600 100 L N 2.803 123.766 121.223 -0.433 0.000 2.012 100 L HA -0.199 4.141 4.340 0.000 0.000 0.210 100 L C 1.481 178.196 176.870 -0.259 0.000 1.073 100 L CA 2.077 56.749 54.840 -0.281 0.000 0.748 100 L CB -0.234 41.675 42.059 -0.250 0.000 0.891 100 L HN 0.709 nan 8.230 nan 0.000 0.431 101 D N -1.598 118.517 120.400 -0.475 0.000 2.333 101 D HA 0.005 4.646 4.640 0.000 0.000 0.208 101 D C 0.940 177.286 176.300 0.077 0.000 0.984 101 D CA 0.134 54.073 54.000 -0.102 0.000 0.873 101 D CB 0.177 40.978 40.800 0.002 0.000 0.935 101 D HN 0.001 nan 8.370 nan 0.000 0.521 102 M N 1.418 121.129 119.600 0.185 0.000 2.284 102 M HA 0.093 4.574 4.480 0.000 0.000 0.351 102 M C 1.017 177.392 176.300 0.125 0.000 1.443 102 M CA 0.260 55.682 55.300 0.204 0.000 1.031 102 M CB 0.221 32.980 32.600 0.265 0.000 1.893 102 M HN 0.019 nan 8.290 nan 0.000 0.456 103 G N 3.325 112.183 108.800 0.097 0.000 2.664 103 G HA2 0.293 4.253 3.960 0.000 0.000 0.242 103 G HA3 0.293 4.253 3.960 0.000 0.000 0.242 103 G C 0.945 175.890 174.900 0.076 0.000 1.225 103 G CA -0.833 44.309 45.100 0.070 0.000 0.849 103 G HN 0.619 nan 8.290 nan 0.000 0.581 104 V N 0.691 120.641 119.914 0.059 0.000 2.244 104 V HA -0.156 3.965 4.120 0.000 0.000 0.244 104 V C 3.087 179.215 176.094 0.057 0.000 1.042 104 V CA 2.512 64.846 62.300 0.056 0.000 1.006 104 V CB -0.509 31.333 31.823 0.033 0.000 0.641 104 V HN 0.702 nan 8.190 nan 0.000 0.446 105 S N 1.415 117.144 115.700 0.048 0.000 2.368 105 S HA -0.145 4.325 4.470 0.000 0.000 0.224 105 S C 1.702 176.321 174.600 0.031 0.000 1.029 105 S CA 1.499 59.724 58.200 0.041 0.000 0.988 105 S CB -0.463 62.761 63.200 0.039 0.000 0.838 105 S HN 0.871 nan 8.310 nan 0.000 0.462 106 N N 1.311 120.028 118.700 0.029 0.000 2.463 106 N HA 0.028 4.768 4.740 0.000 0.000 0.181 106 N C 1.222 176.726 175.510 -0.010 0.000 1.078 106 N CA 0.386 53.438 53.050 0.004 0.000 0.902 106 N CB -0.550 37.940 38.487 0.005 0.000 0.970 106 N HN 0.243 nan 8.380 nan 0.000 0.451 107 V N 1.039 120.981 119.914 0.047 0.000 2.346 107 V HA -0.057 4.063 4.120 0.000 0.000 0.244 107 V C 2.741 178.896 176.094 0.101 0.000 1.037 107 V CA 1.477 63.834 62.300 0.094 0.000 1.029 107 V CB -0.575 31.374 31.823 0.211 0.000 0.663 107 V HN 0.350 nan 8.190 nan 0.000 0.454 108 R N 0.665 121.232 120.500 0.111 0.000 2.105 108 R HA -0.188 4.152 4.340 0.000 0.000 0.239 108 R C 1.684 178.003 176.300 0.031 0.000 1.135 108 R CA 1.972 58.133 56.100 0.103 0.000 0.967 108 R CB -0.195 30.156 30.300 0.085 0.000 0.861 108 R HN 0.554 nan 8.270 nan 0.000 0.442 109 E N -0.162 120.033 120.200 -0.009 0.000 2.403 109 E HA -0.050 4.301 4.350 0.000 0.000 0.187 109 E C 0.821 177.357 176.600 -0.108 0.000 1.073 109 E CA 0.285 56.663 56.400 -0.038 0.000 0.888 109 E CB 0.502 30.188 29.700 -0.023 0.000 1.035 109 E HN 0.503 nan 8.360 nan 0.000 0.471 110 K N -1.322 118.948 120.400 -0.216 0.000 2.474 110 K HA 0.119 4.440 4.320 0.000 0.000 0.202 110 K C 0.941 177.246 176.600 -0.490 0.000 1.248 110 K CA 0.075 56.127 56.287 -0.390 0.000 0.946 110 K CB 0.184 32.357 32.500 -0.546 0.000 1.102 110 K HN -0.103 nan 8.250 nan 0.000 0.541 111 F N 2.103 121.950 119.950 -0.172 0.000 2.389 111 F HA 0.277 4.805 4.527 0.000 0.000 0.275 111 F C 2.496 178.265 175.800 -0.050 0.000 1.009 111 F CA 0.494 58.344 58.000 -0.250 0.000 1.187 111 F CB -0.695 37.801 39.000 -0.840 0.000 1.139 111 F HN 0.019 nan 8.300 nan 0.000 0.613 112 E N 0.751 120.978 120.200 0.044 0.000 2.086 112 E HA -0.225 4.125 4.350 0.000 0.000 0.200 112 E C 0.509 177.274 176.600 0.275 0.000 1.012 112 E CA 1.132 57.685 56.400 0.255 0.000 0.812 112 E CB -0.284 29.520 29.700 0.172 0.000 0.743 112 E HN 0.135 nan 8.360 nan 0.000 0.453 113 L N 0.269 121.557 121.223 0.107 0.000 2.391 113 L HA 0.148 4.489 4.340 0.000 0.000 0.249 113 L C 0.380 177.223 176.870 -0.045 0.000 1.308 113 L CA 0.831 55.696 54.840 0.041 0.000 1.209 113 L CB 0.783 42.851 42.059 0.015 0.000 1.401 113 L HN 0.266 nan 8.230 nan 0.000 0.416 114 A N 0.067 122.810 122.820 -0.128 0.000 2.264 114 A HA 0.170 4.491 4.320 0.000 0.000 0.150 114 A C 0.102 177.430 177.584 -0.427 0.000 1.931 114 A CA -0.269 51.554 52.037 -0.357 0.000 1.453 114 A CB 0.196 18.849 19.000 -0.577 0.000 1.599 114 A HN 0.414 nan 8.150 nan 0.000 0.338 115 H N 0.303 119.489 119.070 0.193 0.000 2.744 115 H HA 0.393 4.949 4.556 0.000 0.000 0.339 115 H C -3.043 172.391 175.328 0.178 0.000 1.004 115 H CA -2.416 53.724 56.048 0.153 0.000 1.257 115 H CB 0.732 30.571 29.762 0.129 0.000 1.552 115 H HN -0.039 nan 8.280 nan 0.000 0.522 116 P HA -0.121 nan 4.420 nan 0.000 0.252 116 P C -1.674 175.743 177.300 0.195 0.000 1.126 116 P CA -0.360 62.833 63.100 0.154 0.000 0.777 116 P CB 0.067 31.828 31.700 0.101 0.000 0.711 117 P HA -0.246 nan 4.420 nan 0.000 0.219 117 P C 0.987 178.452 177.300 0.275 0.000 1.151 117 P CA 2.201 65.478 63.100 0.295 0.000 0.850 117 P CB -0.448 31.375 31.700 0.204 0.000 0.784 118 E N 0.078 120.378 120.200 0.166 0.000 2.528 118 E HA -0.045 4.305 4.350 0.000 0.000 0.237 118 E C 0.775 177.407 176.600 0.054 0.000 1.408 118 E CA 0.400 56.872 56.400 0.120 0.000 1.571 118 E CB -1.614 28.132 29.700 0.076 0.000 1.395 118 E HN 0.490 nan 8.360 nan 0.000 0.438 119 E N -1.995 118.229 120.200 0.040 0.000 2.743 119 E HA 0.167 4.517 4.350 0.000 0.000 0.222 119 E C -0.732 175.608 176.600 -0.434 0.000 0.959 119 E CA -0.428 55.831 56.400 -0.235 0.000 1.198 119 E CB 0.567 30.090 29.700 -0.295 0.000 1.100 119 E HN 0.654 nan 8.360 nan 0.000 0.518 120 W N 1.544 122.846 121.300 0.005 0.000 2.606 120 W HA 0.414 5.074 4.660 0.000 0.000 0.332 120 W C 0.018 176.536 176.519 -0.000 0.000 1.052 120 W CA -0.778 56.551 57.345 -0.028 0.000 1.223 120 W CB 1.323 30.791 29.460 0.013 0.000 1.383 120 W HN -0.312 nan 8.180 nan 0.000 0.524 121 K N 3.252 123.753 120.400 0.169 0.000 2.316 121 K HA 0.282 4.602 4.320 0.000 0.000 0.267 121 K C -1.499 175.156 176.600 0.092 0.000 1.025 121 K CA -0.708 55.652 56.287 0.123 0.000 0.896 121 K CB 0.505 32.946 32.500 -0.098 0.000 1.124 121 K HN 0.450 nan 8.250 nan 0.000 0.451 122 Y N 2.340 122.791 120.300 0.251 0.000 2.365 122 Y HA 0.162 4.712 4.550 0.000 0.000 0.340 122 Y C 0.144 176.173 175.900 0.216 0.000 1.016 122 Y CA -0.143 58.063 58.100 0.176 0.000 1.196 122 Y CB 1.144 39.693 38.460 0.149 0.000 1.167 122 Y HN 0.532 nan 8.280 nan 0.000 0.509 123 E N 3.864 124.200 120.200 0.227 0.000 2.265 123 E HA 0.314 4.664 4.350 0.000 0.000 0.262 123 E C -1.770 174.969 176.600 0.232 0.000 0.889 123 E CA -1.045 55.478 56.400 0.205 0.000 0.789 123 E CB 1.160 30.916 29.700 0.092 0.000 1.221 123 E HN 0.590 nan 8.360 nan 0.000 0.414 124 L N 4.461 125.886 121.223 0.336 0.000 2.380 124 L HA 0.422 4.762 4.340 0.000 0.000 0.273 124 L C -0.868 176.355 176.870 0.589 0.000 1.138 124 L CA 0.532 55.629 54.840 0.427 0.000 0.832 124 L CB 0.409 42.734 42.059 0.444 0.000 1.124 124 L HN 0.567 nan 8.230 nan 0.000 0.454 125 R N 4.487 125.319 120.500 0.552 0.000 2.668 125 R HA 0.511 4.852 4.340 0.000 0.000 0.272 125 R C -1.138 175.323 176.300 0.268 0.000 1.019 125 R CA -0.951 55.500 56.100 0.584 0.000 0.894 125 R CB 1.627 32.273 30.300 0.576 0.000 1.228 125 R HN 0.593 nan 8.270 nan 0.000 0.460 126 I N 2.053 122.684 120.570 0.102 0.000 2.556 126 I HA 0.089 4.259 4.170 0.000 0.000 0.284 126 I C 1.440 177.427 176.117 -0.216 0.000 1.114 126 I CA 0.657 61.780 61.300 -0.295 0.000 1.418 126 I CB 0.676 38.505 38.000 -0.285 0.000 1.394 126 I HN 0.595 nan 8.210 nan 0.000 0.552 127 R N 4.454 124.594 120.500 -0.599 0.000 2.561 127 R HA 0.166 4.506 4.340 0.000 0.000 0.213 127 R C -0.565 175.171 176.300 -0.941 0.000 0.885 127 R CA -0.118 55.471 56.100 -0.850 0.000 1.002 127 R CB 0.573 29.996 30.300 -1.460 0.000 1.432 127 R HN 0.537 nan 8.270 nan 0.000 0.651 128 Y N 1.779 121.759 120.300 -0.533 0.000 2.491 128 Y HA 0.405 4.955 4.550 0.001 0.000 0.334 128 Y C -0.451 175.130 175.900 -0.532 0.000 0.969 128 Y CA -0.804 56.777 58.100 -0.865 0.000 1.241 128 Y CB 0.967 38.938 38.460 -0.816 0.000 1.105 128 Y HN -0.136 nan 8.280 nan 0.000 0.503 129 L N 6.108 127.168 121.223 -0.272 0.000 2.312 129 L HA 0.480 4.820 4.340 0.000 0.000 0.281 129 L C -2.181 174.737 176.870 0.081 0.000 1.070 129 L CA -2.085 52.672 54.840 -0.139 0.000 0.805 129 L CB 0.966 42.800 42.059 -0.376 0.000 1.174 129 L HN 0.338 nan 8.230 nan 0.000 0.434 130 P HA 0.052 nan 4.420 nan 0.000 0.274 130 P C -0.205 177.145 177.300 0.083 0.000 1.260 130 P CA -0.510 62.605 63.100 0.025 0.000 0.793 130 P CB 0.589 32.236 31.700 -0.088 0.000 1.048 131 K N -0.287 120.146 120.400 0.054 0.000 2.643 131 K HA 0.175 4.495 4.320 0.000 0.000 0.193 131 K C 0.410 176.998 176.600 -0.020 0.000 1.027 131 K CA 0.477 56.788 56.287 0.039 0.000 1.033 131 K CB -0.933 31.578 32.500 0.018 0.000 0.827 131 K HN 0.679 nan 8.250 nan 0.000 0.500 132 G N 0.201 108.962 108.800 -0.066 0.000 4.314 132 G HA2 0.053 4.014 3.960 0.000 0.000 0.249 132 G HA3 0.053 4.014 3.960 0.000 0.000 0.249 132 G C 0.120 174.803 174.900 -0.362 0.000 3.443 132 G CA -0.529 44.440 45.100 -0.219 0.000 0.602 132 G HN 0.194 nan 8.290 nan 0.000 0.241 133 F N 0.106 119.805 119.950 -0.419 0.000 2.102 133 F HA 0.080 4.607 4.527 0.000 0.000 0.298 133 F C 2.140 177.457 175.800 -0.806 0.000 1.105 133 F CA 0.763 58.233 58.000 -0.884 0.000 1.239 133 F CB -0.584 37.802 39.000 -1.023 0.000 0.991 133 F HN 0.253 nan 8.300 nan 0.000 0.474 134 L N 0.717 121.474 121.223 -0.778 0.000 1.970 134 L HA -0.250 4.090 4.340 0.000 0.000 0.212 134 L C 2.410 179.176 176.870 -0.173 0.000 1.071 134 L CA 1.885 56.530 54.840 -0.323 0.000 0.751 134 L CB -0.920 40.921 42.059 -0.363 0.000 0.889 134 L HN 0.329 nan 8.230 nan 0.000 0.432 135 N N -0.590 117.972 118.700 -0.230 0.000 2.609 135 N HA -0.175 4.566 4.740 0.000 0.000 0.190 135 N C 1.645 177.101 175.510 -0.089 0.000 1.157 135 N CA 0.633 53.611 53.050 -0.120 0.000 0.918 135 N CB 0.319 38.732 38.487 -0.123 0.000 0.978 135 N HN 0.478 nan 8.380 nan 0.000 0.448 136 Q N -0.670 119.044 119.800 -0.143 0.000 2.481 136 Q HA 0.124 4.465 4.340 0.000 0.000 0.219 136 Q C 1.466 177.505 176.000 0.064 0.000 0.920 136 Q CA 0.056 55.807 55.803 -0.086 0.000 0.915 136 Q CB 0.003 28.633 28.738 -0.181 0.000 1.057 136 Q HN 0.239 nan 8.270 nan 0.000 0.581 137 F N 0.754 120.721 119.950 0.030 0.000 2.287 137 F HA -0.245 4.283 4.527 0.001 0.000 0.301 137 F C 2.130 177.976 175.800 0.076 0.000 1.069 137 F CA 0.775 58.813 58.000 0.063 0.000 1.372 137 F CB 0.034 39.084 39.000 0.083 0.000 1.056 137 F HN 0.209 nan 8.300 nan 0.000 0.523 138 T N -0.461 114.224 114.554 0.218 0.000 2.684 138 T HA -0.190 4.160 4.350 0.000 0.000 0.267 138 T C 1.529 176.303 174.700 0.123 0.000 1.036 138 T CA 1.286 63.472 62.100 0.144 0.000 1.148 138 T CB -0.189 68.727 68.868 0.080 0.000 0.863 138 T HN 0.183 nan 8.240 nan 0.000 0.436 139 E N 1.043 121.309 120.200 0.110 0.000 2.463 139 E HA 0.041 4.392 4.350 0.000 0.000 0.191 139 E C -0.025 176.642 176.600 0.111 0.000 1.083 139 E CA 0.329 56.784 56.400 0.091 0.000 0.872 139 E CB 0.030 29.771 29.700 0.068 0.000 0.966 139 E HN 0.380 nan 8.360 nan 0.000 0.491 140 D N 0.041 120.533 120.400 0.153 0.000 2.656 140 D HA 0.140 4.780 4.640 0.000 0.000 0.303 140 D C 0.839 177.234 176.300 0.158 0.000 1.199 140 D CA -0.278 53.817 54.000 0.159 0.000 0.797 140 D CB 0.252 41.175 40.800 0.206 0.000 1.170 140 D HN -0.287 nan 8.370 nan 0.000 0.509 141 K N 1.007 121.484 120.400 0.128 0.000 2.066 141 K HA -0.190 4.130 4.320 0.000 0.000 0.221 141 K C -0.950 175.738 176.600 0.147 0.000 1.056 141 K CA 2.359 58.718 56.287 0.121 0.000 0.950 141 K CB -0.587 31.966 32.500 0.090 0.000 0.726 141 K HN 0.325 nan 8.250 nan 0.000 0.456 142 P HA -0.141 nan 4.420 nan 0.000 0.216 142 P C 0.837 178.322 177.300 0.309 0.000 1.150 142 P CA 1.618 64.867 63.100 0.247 0.000 0.843 142 P CB 0.033 31.870 31.700 0.227 0.000 0.787 143 T N -0.531 114.146 114.554 0.205 0.000 2.851 143 T HA -0.079 4.271 4.350 0.000 0.000 0.262 143 T C 1.681 176.350 174.700 -0.051 0.000 1.043 143 T CA 0.671 62.806 62.100 0.059 0.000 1.140 143 T CB -0.917 67.893 68.868 -0.098 0.000 0.872 143 T HN -0.007 nan 8.240 nan 0.000 0.446 144 L N 1.972 123.230 121.223 0.059 0.000 2.012 144 L HA -0.100 4.240 4.340 0.000 0.000 0.210 144 L C 1.865 178.897 176.870 0.270 0.000 1.073 144 L CA 1.855 56.815 54.840 0.201 0.000 0.748 144 L CB -0.872 41.340 42.059 0.254 0.000 0.891 144 L HN 0.191 nan 8.230 nan 0.000 0.431 145 N N -1.361 117.460 118.700 0.203 0.000 2.104 145 N HA -0.247 4.493 4.740 0.000 0.000 0.190 145 N C 1.763 177.392 175.510 0.198 0.000 1.024 145 N CA 1.761 54.922 53.050 0.185 0.000 0.853 145 N CB -0.430 38.128 38.487 0.119 0.000 1.008 145 N HN 0.381 nan 8.380 nan 0.000 0.424 146 F N 0.349 120.313 119.950 0.024 0.000 2.095 146 F HA -0.170 4.357 4.527 0.001 0.000 0.298 146 F C 2.011 177.803 175.800 -0.013 0.000 1.104 146 F CA 1.280 59.227 58.000 -0.088 0.000 1.232 146 F CB -0.221 38.640 39.000 -0.232 0.000 0.987 146 F HN 0.017 nan 8.300 nan 0.000 0.475 147 F N -0.867 119.184 119.950 0.168 0.000 2.146 147 F HA -0.247 4.280 4.527 0.000 0.000 0.298 147 F C 2.356 178.285 175.800 0.215 0.000 1.096 147 F CA 1.493 59.569 58.000 0.128 0.000 1.275 147 F CB -0.679 38.332 39.000 0.018 0.000 1.008 147 F HN 0.125 nan 8.300 nan 0.000 0.480 148 Y N 1.477 121.877 120.300 0.167 0.000 2.030 148 Y HA -0.370 4.180 4.550 0.000 0.000 0.274 148 Y C 2.593 178.258 175.900 -0.392 0.000 1.153 148 Y CA 2.280 60.283 58.100 -0.162 0.000 1.115 148 Y CB -0.974 37.383 38.460 -0.171 0.000 0.969 148 Y HN 0.078 nan 8.280 nan 0.000 0.488 149 Q N 0.453 120.012 119.800 -0.403 0.000 2.096 149 Q HA -0.312 4.028 4.340 0.000 0.000 0.208 149 Q C 2.343 177.932 176.000 -0.686 0.000 0.993 149 Q CA 2.245 57.764 55.803 -0.473 0.000 0.862 149 Q CB -0.748 27.906 28.738 -0.140 0.000 0.915 149 Q HN 0.739 nan 8.270 nan 0.000 0.416 150 Q N 0.030 119.315 119.800 -0.858 0.000 2.020 150 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 150 Q C 2.143 177.728 176.000 -0.692 0.000 0.982 150 Q CA 1.693 56.795 55.803 -1.168 0.000 0.838 150 Q CB 0.148 28.468 28.738 -0.695 0.000 0.899 150 Q HN 0.230 nan 8.270 nan 0.000 0.423 151 V N 1.272 120.820 119.914 -0.609 0.000 2.343 151 V HA -0.262 3.859 4.120 0.000 0.000 0.247 151 V C 2.398 178.272 176.094 -0.367 0.000 1.051 151 V CA 2.127 64.157 62.300 -0.450 0.000 1.036 151 V CB -0.633 30.849 31.823 -0.569 0.000 0.654 151 V HN 0.387 nan 8.190 nan 0.000 0.451 152 K N 0.618 120.673 120.400 -0.575 0.000 2.063 152 K HA -0.281 4.039 4.320 0.000 0.000 0.208 152 K C 2.002 178.460 176.600 -0.237 0.000 1.048 152 K CA 2.243 58.262 56.287 -0.447 0.000 0.928 152 K CB -0.259 31.676 32.500 -0.942 0.000 0.713 152 K HN 0.501 nan 8.250 nan 0.000 0.442 153 N N 0.593 119.098 118.700 -0.326 0.000 2.188 153 N HA -0.140 4.600 4.740 0.000 0.000 0.184 153 N C 1.246 176.647 175.510 -0.180 0.000 1.018 153 N CA 1.609 54.525 53.050 -0.223 0.000 0.858 153 N CB 0.027 38.409 38.487 -0.175 0.000 0.989 153 N HN 0.213 nan 8.380 nan 0.000 0.426 154 D N -0.640 119.656 120.400 -0.172 0.000 2.084 154 D HA -0.197 4.443 4.640 0.000 0.000 0.194 154 D C 1.639 177.809 176.300 -0.218 0.000 0.990 154 D CA 1.002 54.947 54.000 -0.092 0.000 0.826 154 D CB -0.616 40.231 40.800 0.079 0.000 0.971 154 D HN 0.402 nan 8.370 nan 0.000 0.453 155 Y N 1.210 121.243 120.300 -0.445 0.000 2.114 155 Y HA -0.237 4.313 4.550 0.000 0.000 0.282 155 Y C 2.164 177.875 175.900 -0.314 0.000 1.165 155 Y CA 1.593 59.357 58.100 -0.560 0.000 1.148 155 Y CB -0.378 37.801 38.460 -0.468 0.000 0.972 155 Y HN -0.159 nan 8.280 nan 0.000 0.504 156 M N -0.643 118.581 119.600 -0.627 0.000 2.279 156 M HA -0.124 4.356 4.480 0.000 0.000 0.264 156 M C 1.704 177.767 176.300 -0.396 0.000 1.062 156 M CA 1.125 56.058 55.300 -0.612 0.000 1.099 156 M CB -0.826 31.574 32.600 -0.333 0.000 1.394 156 M HN 0.412 nan 8.290 nan 0.000 0.426 157 L N -0.961 120.087 121.223 -0.291 0.000 2.477 157 L HA 0.029 4.369 4.340 0.000 0.000 0.220 157 L C 1.799 178.572 176.870 -0.162 0.000 1.106 157 L CA 1.280 56.004 54.840 -0.193 0.000 0.851 157 L CB -0.252 41.727 42.059 -0.134 0.000 0.994 157 L HN 0.282 nan 8.230 nan 0.000 0.462 158 E N -1.066 119.020 120.200 -0.190 0.000 2.378 158 E HA 0.156 4.506 4.350 0.000 0.000 0.200 158 E C 1.543 178.076 176.600 -0.111 0.000 0.882 158 E CA 0.743 57.081 56.400 -0.102 0.000 1.061 158 E CB 0.436 30.135 29.700 -0.002 0.000 1.049 158 E HN 0.408 nan 8.360 nan 0.000 0.494 159 I N -2.662 117.790 120.570 -0.197 0.000 4.227 159 I HA 0.458 4.628 4.170 0.000 0.000 0.334 159 I C 1.947 177.979 176.117 -0.142 0.000 1.341 159 I CA -0.033 61.206 61.300 -0.103 0.000 1.123 159 I CB 0.814 38.821 38.000 0.012 0.000 1.097 159 I HN -0.077 nan 8.210 nan 0.000 0.399 160 A N 1.473 124.050 122.820 -0.405 0.000 1.978 160 A HA -0.196 4.124 4.320 0.000 0.000 0.220 160 A C 1.945 179.453 177.584 -0.126 0.000 1.170 160 A CA 2.255 54.030 52.037 -0.436 0.000 0.636 160 A CB -0.645 17.887 19.000 -0.780 0.000 0.810 160 A HN 0.546 nan 8.150 nan 0.000 0.448 161 D N -0.789 119.545 120.400 -0.109 0.000 2.249 161 D HA -0.075 4.565 4.640 0.000 0.000 0.205 161 D C 1.318 177.612 176.300 -0.010 0.000 0.962 161 D CA 1.181 55.154 54.000 -0.045 0.000 0.860 161 D CB -0.043 40.725 40.800 -0.053 0.000 0.955 161 D HN 0.705 nan 8.370 nan 0.000 0.505 162 Q N 0.865 120.663 119.800 -0.004 0.000 2.175 162 Q HA 0.149 4.489 4.340 0.000 0.000 0.225 162 Q C 0.257 176.281 176.000 0.041 0.000 0.837 162 Q CA -0.143 55.671 55.803 0.018 0.000 1.032 162 Q CB 0.007 28.755 28.738 0.016 0.000 1.137 162 Q HN -0.023 nan 8.270 nan 0.000 0.483 163 V N 1.659 121.607 119.914 0.056 0.000 2.904 163 V HA 0.124 4.244 4.120 0.000 0.000 0.305 163 V C -0.350 175.789 176.094 0.075 0.000 1.067 163 V CA -0.340 62.012 62.300 0.087 0.000 1.044 163 V CB 1.440 33.354 31.823 0.153 0.000 1.050 163 V HN 0.440 nan 8.190 nan 0.000 0.475 164 D N 2.991 123.433 120.400 0.070 0.000 2.487 164 D HA 0.001 4.641 4.640 0.000 0.000 0.243 164 D C 1.060 177.404 176.300 0.073 0.000 1.154 164 D CA 0.707 54.743 54.000 0.060 0.000 0.876 164 D CB 0.879 41.710 40.800 0.052 0.000 1.161 164 D HN 0.598 nan 8.370 nan 0.000 0.478 165 Q N 2.320 122.159 119.800 0.065 0.000 2.170 165 Q HA -0.208 4.132 4.340 0.000 0.000 0.203 165 Q C 1.638 177.692 176.000 0.090 0.000 0.976 165 Q CA 1.393 57.242 55.803 0.075 0.000 0.858 165 Q CB 0.025 28.793 28.738 0.050 0.000 0.907 165 Q HN 0.770 nan 8.270 nan 0.000 0.433 166 E N 0.119 120.365 120.200 0.076 0.000 2.358 166 E HA -0.131 4.220 4.350 0.000 0.000 0.195 166 E C 1.702 178.370 176.600 0.113 0.000 1.010 166 E CA 0.427 56.881 56.400 0.090 0.000 0.856 166 E CB -0.007 29.733 29.700 0.067 0.000 0.795 166 E HN 0.262 nan 8.360 nan 0.000 0.504 167 I N 2.165 122.789 120.570 0.090 0.000 2.202 167 I HA -0.187 3.983 4.170 0.000 0.000 0.242 167 I C 2.712 178.882 176.117 0.087 0.000 1.091 167 I CA 1.294 62.630 61.300 0.059 0.000 1.368 167 I CB -1.390 36.623 38.000 0.022 0.000 1.058 167 I HN 0.202 nan 8.210 nan 0.000 0.410 168 A N 1.056 123.976 122.820 0.166 0.000 1.940 168 A HA -0.181 4.139 4.320 0.000 0.000 0.219 168 A C 2.453 180.279 177.584 0.404 0.000 1.176 168 A CA 1.386 53.599 52.037 0.293 0.000 0.631 168 A CB -0.827 18.343 19.000 0.283 0.000 0.814 168 A HN 0.386 nan 8.150 nan 0.000 0.446 169 L N -0.927 120.492 121.223 0.327 0.000 2.027 169 L HA -0.200 4.140 4.340 0.000 0.000 0.206 169 L C 2.650 179.797 176.870 0.461 0.000 1.074 169 L CA 1.800 56.883 54.840 0.405 0.000 0.745 169 L CB -0.354 41.819 42.059 0.191 0.000 0.898 169 L HN 0.381 nan 8.230 nan 0.000 0.433 170 K N -0.173 120.420 120.400 0.323 0.000 2.057 170 K HA -0.177 4.143 4.320 0.000 0.000 0.207 170 K C 2.027 178.696 176.600 0.115 0.000 1.049 170 K CA 1.234 57.744 56.287 0.372 0.000 0.931 170 K CB -0.182 32.509 32.500 0.319 0.000 0.714 170 K HN 0.243 nan 8.250 nan 0.000 0.440 171 L N -0.135 121.098 121.223 0.017 0.000 2.005 171 L HA -0.101 4.239 4.340 0.000 0.000 0.207 171 L C 2.632 179.577 176.870 0.125 0.000 1.072 171 L CA 1.465 56.263 54.840 -0.070 0.000 0.744 171 L CB -1.026 40.822 42.059 -0.352 0.000 0.895 171 L HN 0.334 nan 8.230 nan 0.000 0.433 172 G N -0.493 108.359 108.800 0.087 0.000 2.446 172 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 172 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 172 G C 1.635 176.439 174.900 -0.160 0.000 1.168 172 G CA 1.077 45.985 45.100 -0.319 0.000 0.771 172 G HN 0.416 nan 8.290 nan 0.000 0.551 173 C N 0.189 119.622 119.300 0.222 0.000 2.401 173 C HA -0.002 4.458 4.460 0.000 0.000 0.276 173 C C 2.910 178.018 174.990 0.196 0.000 1.233 173 C CA 0.666 59.915 59.018 0.385 0.000 1.753 173 C CB -1.134 26.971 27.740 0.609 0.000 2.029 173 C HN 0.441 nan 8.230 nan 0.000 0.478 174 L N 0.631 121.876 121.223 0.037 0.000 2.131 174 L HA -0.147 4.194 4.340 0.000 0.000 0.210 174 L C 2.695 179.553 176.870 -0.019 0.000 1.092 174 L CA 1.636 56.421 54.840 -0.092 0.000 0.759 174 L CB -0.529 41.412 42.059 -0.196 0.000 0.903 174 L HN 0.335 nan 8.230 nan 0.000 0.435 175 E N 0.806 121.033 120.200 0.045 0.000 2.107 175 E HA -0.160 4.190 4.350 0.000 0.000 0.191 175 E C 2.033 178.628 176.600 -0.009 0.000 0.982 175 E CA 1.206 57.643 56.400 0.062 0.000 0.809 175 E CB -0.155 29.650 29.700 0.176 0.000 0.756 175 E HN 0.414 nan 8.360 nan 0.000 0.459 176 I N 0.272 120.765 120.570 -0.127 0.000 2.142 176 I HA -0.272 3.898 4.170 0.000 0.000 0.240 176 I C 2.598 178.790 176.117 0.125 0.000 1.078 176 I CA 1.455 62.665 61.300 -0.149 0.000 1.343 176 I CB -0.370 37.506 38.000 -0.206 0.000 1.046 176 I HN 0.115 nan 8.210 nan 0.000 0.405 177 R N 1.357 121.978 120.500 0.200 0.000 2.103 177 R HA -0.203 4.138 4.340 0.000 0.000 0.242 177 R C 2.369 178.699 176.300 0.050 0.000 1.142 177 R CA 1.696 57.898 56.100 0.170 0.000 0.960 177 R CB -0.523 29.773 30.300 -0.006 0.000 0.858 177 R HN 0.245 nan 8.270 nan 0.000 0.439 178 R N -0.719 119.754 120.500 -0.045 0.000 2.055 178 R HA -0.051 4.289 4.340 0.000 0.000 0.228 178 R C 2.297 178.531 176.300 -0.110 0.000 1.143 178 R CA 1.773 57.805 56.100 -0.114 0.000 0.945 178 R CB -0.681 29.474 30.300 -0.242 0.000 0.841 178 R HN 0.311 nan 8.270 nan 0.000 0.429 179 S N -0.453 115.137 115.700 -0.182 0.000 2.383 179 S HA -0.145 4.325 4.470 0.000 0.000 0.229 179 S C 0.225 174.579 174.600 -0.410 0.000 1.030 179 S CA 1.025 59.007 58.200 -0.363 0.000 1.002 179 S CB -0.102 62.728 63.200 -0.616 0.000 0.829 179 S HN 0.447 nan 8.310 nan 0.000 0.467 180 Y N 0.591 120.936 120.300 0.075 0.000 2.902 180 Y HA 0.432 4.982 4.550 0.001 0.000 0.353 180 Y C 1.462 177.403 175.900 0.068 0.000 1.116 180 Y CA -0.571 57.571 58.100 0.070 0.000 1.222 180 Y CB 0.242 38.739 38.460 0.062 0.000 1.302 180 Y HN 0.186 nan 8.280 nan 0.000 0.590 181 G N 0.235 109.119 108.800 0.139 0.000 2.509 181 G HA2 -0.164 3.797 3.960 0.000 0.000 0.218 181 G HA3 -0.164 3.797 3.960 0.000 0.000 0.218 181 G C 1.257 176.223 174.900 0.109 0.000 1.124 181 G CA 0.479 45.639 45.100 0.100 0.000 0.776 181 G HN 0.521 nan 8.290 nan 0.000 0.547 182 E N -0.243 120.033 120.200 0.127 0.000 2.385 182 E HA 0.087 4.438 4.350 0.000 0.000 0.194 182 E C 1.254 177.910 176.600 0.093 0.000 1.013 182 E CA -0.130 56.329 56.400 0.099 0.000 0.866 182 E CB 0.015 29.769 29.700 0.091 0.000 0.832 182 E HN 0.630 nan 8.360 nan 0.000 0.500 183 M N 0.683 120.351 119.600 0.114 0.000 2.216 183 M HA 0.350 4.831 4.480 0.000 0.000 0.356 183 M C 0.071 176.436 176.300 0.108 0.000 1.205 183 M CA -0.655 54.699 55.300 0.091 0.000 1.122 183 M CB 1.132 33.775 32.600 0.072 0.000 1.571 183 M HN -0.407 nan 8.290 nan 0.000 0.464 184 R N 2.350 122.901 120.500 0.085 0.000 2.679 184 R HA 0.096 4.437 4.340 0.000 0.000 0.268 184 R C 1.383 177.768 176.300 0.143 0.000 1.044 184 R CA 0.542 56.699 56.100 0.096 0.000 1.105 184 R CB 0.317 30.658 30.300 0.068 0.000 0.989 184 R HN 1.100 nan 8.270 nan 0.000 0.447 185 G N 1.850 110.757 108.800 0.177 0.000 2.564 185 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 185 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 185 G C 0.646 175.751 174.900 0.341 0.000 1.120 185 G CA 0.787 46.072 45.100 0.309 0.000 0.752 185 G HN 0.668 nan 8.290 nan 0.000 0.558 186 N N -0.530 118.270 118.700 0.166 0.000 2.282 186 N HA 0.421 5.161 4.740 0.000 0.000 0.240 186 N C 1.386 176.909 175.510 0.022 0.000 1.182 186 N CA 0.297 53.403 53.050 0.093 0.000 0.874 186 N CB 0.148 38.678 38.487 0.072 0.000 1.126 186 N HN 0.057 nan 8.380 nan 0.000 0.516 187 A N 0.749 123.572 122.820 0.006 0.000 1.930 187 A HA 0.081 4.401 4.320 0.000 0.000 0.217 187 A C 1.975 179.517 177.584 -0.071 0.000 1.175 187 A CA 0.683 52.703 52.037 -0.027 0.000 0.627 187 A CB -0.534 18.453 19.000 -0.021 0.000 0.815 187 A HN 0.304 nan 8.150 nan 0.000 0.443 188 L N -0.247 120.883 121.223 -0.155 0.000 2.362 188 L HA -0.146 4.194 4.340 0.000 0.000 0.219 188 L C 2.331 179.162 176.870 -0.066 0.000 1.134 188 L CA 0.725 55.481 54.840 -0.139 0.000 0.807 188 L CB -0.636 41.237 42.059 -0.311 0.000 0.927 188 L HN 0.394 nan 8.230 nan 0.000 0.447 189 E N 1.021 121.181 120.200 -0.067 0.000 2.058 189 E HA -0.135 4.216 4.350 0.000 0.000 0.194 189 E C 0.724 177.303 176.600 -0.036 0.000 0.997 189 E CA 0.920 57.293 56.400 -0.046 0.000 0.801 189 E CB -0.151 29.536 29.700 -0.022 0.000 0.746 189 E HN 0.492 nan 8.360 nan 0.000 0.450 190 K N 1.469 121.856 120.400 -0.021 0.000 2.448 190 K HA 0.024 4.344 4.320 0.000 0.000 0.278 190 K C 1.272 177.877 176.600 0.007 0.000 1.009 190 K CA 0.070 56.352 56.287 -0.010 0.000 0.995 190 K CB 0.745 33.240 32.500 -0.007 0.000 0.917 190 K HN -0.047 nan 8.250 nan 0.000 0.481 191 K N 1.011 121.416 120.400 0.007 0.000 2.002 191 K HA -0.161 4.159 4.320 0.000 0.000 0.209 191 K C 2.132 178.768 176.600 0.061 0.000 1.048 191 K CA 2.088 58.393 56.287 0.030 0.000 0.930 191 K CB -0.099 32.408 32.500 0.012 0.000 0.714 191 K HN 0.618 nan 8.250 nan 0.000 0.438 192 S N 1.385 117.102 115.700 0.030 0.000 2.419 192 S HA -0.139 4.331 4.470 0.000 0.000 0.235 192 S C 1.587 176.192 174.600 0.009 0.000 1.019 192 S CA 1.330 59.541 58.200 0.020 0.000 0.982 192 S CB -0.389 62.814 63.200 0.005 0.000 0.789 192 S HN 0.231 nan 8.310 nan 0.000 0.490 193 N N 1.056 119.760 118.700 0.007 0.000 2.109 193 N HA -0.008 4.732 4.740 0.000 0.000 0.188 193 N C 1.438 176.939 175.510 -0.016 0.000 1.034 193 N CA 1.368 54.402 53.050 -0.027 0.000 0.846 193 N CB -0.898 37.564 38.487 -0.041 0.000 1.010 193 N HN 0.521 nan 8.380 nan 0.000 0.425 194 Y N 2.130 122.382 120.300 -0.079 0.000 2.114 194 Y HA -0.226 4.324 4.550 0.000 0.000 0.282 194 Y C 2.110 177.993 175.900 -0.028 0.000 1.165 194 Y CA 1.847 59.910 58.100 -0.062 0.000 1.148 194 Y CB -0.232 38.195 38.460 -0.055 0.000 0.972 194 Y HN 0.169 nan 8.280 nan 0.000 0.504 195 E N -0.835 119.428 120.200 0.104 0.000 2.114 195 E HA -0.260 4.091 4.350 0.000 0.000 0.199 195 E C 2.220 178.793 176.600 -0.045 0.000 1.008 195 E CA 1.863 58.284 56.400 0.035 0.000 0.810 195 E CB -0.382 29.350 29.700 0.053 0.000 0.739 195 E HN 0.346 nan 8.360 nan 0.000 0.456 196 V N 1.247 121.127 119.914 -0.057 0.000 2.332 196 V HA -0.265 3.856 4.120 0.000 0.000 0.248 196 V C 2.254 178.295 176.094 -0.088 0.000 1.055 196 V CA 1.515 63.772 62.300 -0.071 0.000 1.038 196 V CB -0.355 31.416 31.823 -0.086 0.000 0.651 196 V HN 0.296 nan 8.190 nan 0.000 0.450 197 L N -0.519 120.616 121.223 -0.147 0.000 2.109 197 L HA -0.143 4.197 4.340 0.000 0.000 0.207 197 L C 2.595 179.409 176.870 -0.093 0.000 1.086 197 L CA 1.698 56.480 54.840 -0.097 0.000 0.760 197 L CB -0.433 41.524 42.059 -0.170 0.000 0.910 197 L HN 0.433 nan 8.230 nan 0.000 0.437 198 E N 0.370 120.424 120.200 -0.243 0.000 2.076 198 E HA -0.184 4.166 4.350 0.000 0.000 0.190 198 E C 2.039 178.608 176.600 -0.052 0.000 0.979 198 E CA 0.971 57.270 56.400 -0.169 0.000 0.807 198 E CB 0.289 29.865 29.700 -0.207 0.000 0.761 198 E HN 0.392 nan 8.360 nan 0.000 0.454 199 K N -0.155 120.219 120.400 -0.042 0.000 2.128 199 K HA -0.030 4.291 4.320 0.000 0.000 0.202 199 K C 1.502 178.094 176.600 -0.012 0.000 1.050 199 K CA 1.161 57.438 56.287 -0.016 0.000 0.966 199 K CB 0.272 32.767 32.500 -0.008 0.000 0.759 199 K HN 0.102 nan 8.250 nan 0.000 0.454 200 D N -0.059 120.333 120.400 -0.013 0.000 2.490 200 D HA -0.039 4.601 4.640 0.000 0.000 0.244 200 D C 1.902 178.205 176.300 0.005 0.000 0.979 200 D CA 0.743 54.740 54.000 -0.004 0.000 0.924 200 D CB 0.064 40.861 40.800 -0.006 0.000 1.075 200 D HN -0.089 nan 8.370 nan 0.000 0.488 201 V N 0.324 120.253 119.914 0.024 0.000 2.992 201 V HA 0.263 4.383 4.120 0.000 0.000 0.250 201 V C 1.067 177.153 176.094 -0.014 0.000 1.090 201 V CA 0.717 63.041 62.300 0.041 0.000 1.101 201 V CB -0.528 31.391 31.823 0.161 0.000 0.743 201 V HN 0.412 nan 8.190 nan 0.000 0.468 202 G N 0.308 109.114 108.800 0.010 0.000 3.137 202 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 202 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 202 G C 0.059 174.967 174.900 0.013 0.000 0.988 202 G CA -0.067 45.028 45.100 -0.008 0.000 0.789 202 G HN 0.237 nan 8.290 nan 0.000 0.544 203 L N 2.381 123.675 121.223 0.119 0.000 2.291 203 L HA -0.049 4.292 4.340 0.000 0.000 0.214 203 L C 3.077 180.070 176.870 0.205 0.000 1.120 203 L CA 1.454 56.491 54.840 0.329 0.000 0.799 203 L CB -0.398 41.893 42.059 0.386 0.000 0.925 203 L HN 0.862 nan 8.230 nan 0.000 0.446 204 R N 0.708 121.236 120.500 0.045 0.000 2.211 204 R HA -0.170 4.170 4.340 0.000 0.000 0.240 204 R C 1.834 178.028 176.300 -0.177 0.000 1.144 204 R CA 1.084 57.170 56.100 -0.023 0.000 0.992 204 R CB -0.495 29.775 30.300 -0.049 0.000 0.869 204 R HN 0.350 nan 8.270 nan 0.000 0.462 205 R N -0.246 120.015 120.500 -0.399 0.000 2.280 205 R HA -0.022 4.318 4.340 0.000 0.000 0.207 205 R C 0.850 176.657 176.300 -0.822 0.000 1.043 205 R CA 1.133 56.816 56.100 -0.694 0.000 1.006 205 R CB 0.008 29.733 30.300 -0.959 0.000 0.885 205 R HN 0.387 nan 8.270 nan 0.000 0.467 206 F N -2.224 117.621 119.950 -0.175 0.000 2.747 206 F HA 0.276 4.803 4.527 0.000 0.000 0.305 206 F C 0.419 175.855 175.800 -0.608 0.000 1.065 206 F CA -0.467 57.256 58.000 -0.462 0.000 1.230 206 F CB 0.475 39.029 39.000 -0.743 0.000 1.027 206 F HN -0.235 nan 8.300 nan 0.000 0.607 207 F N 1.287 121.351 119.950 0.189 0.000 2.576 207 F HA 0.522 5.049 4.527 0.000 0.000 0.313 207 F C -2.489 173.329 175.800 0.030 0.000 1.078 207 F CA -2.781 55.302 58.000 0.138 0.000 0.921 207 F CB 1.425 40.522 39.000 0.162 0.000 1.232 207 F HN -0.387 nan 8.300 nan 0.000 0.459 208 P HA 0.101 nan 4.420 nan 0.000 0.277 208 P C 0.252 177.585 177.300 0.055 0.000 1.240 208 P CA -0.434 62.691 63.100 0.041 0.000 0.798 208 P CB 1.457 33.149 31.700 -0.014 0.000 0.979 209 K N 1.708 122.112 120.400 0.007 0.000 2.059 209 K HA -0.202 4.118 4.320 0.000 0.000 0.212 209 K C 1.936 178.545 176.600 0.015 0.000 1.050 209 K CA 2.542 58.834 56.287 0.008 0.000 0.927 209 K CB -0.458 32.032 32.500 -0.017 0.000 0.714 209 K HN 0.570 nan 8.250 nan 0.000 0.447 210 S N 1.366 117.071 115.700 0.009 0.000 2.370 210 S HA -0.178 4.292 4.470 0.000 0.000 0.226 210 S C 2.019 176.630 174.600 0.019 0.000 1.033 210 S CA 1.051 59.257 58.200 0.010 0.000 1.011 210 S CB -0.594 62.610 63.200 0.005 0.000 0.852 210 S HN 0.336 nan 8.310 nan 0.000 0.457 211 L N 1.463 122.708 121.223 0.038 0.000 2.042 211 L HA -0.004 4.337 4.340 0.000 0.000 0.210 211 L C 2.297 179.166 176.870 -0.002 0.000 1.076 211 L CA 1.839 56.695 54.840 0.027 0.000 0.749 211 L CB -1.021 41.079 42.059 0.068 0.000 0.893 211 L HN 0.433 nan 8.230 nan 0.000 0.432 212 L N -0.840 120.396 121.223 0.021 0.000 2.179 212 L HA -0.133 4.207 4.340 0.000 0.000 0.208 212 L C 1.967 178.844 176.870 0.010 0.000 1.096 212 L CA 0.730 55.579 54.840 0.015 0.000 0.779 212 L CB -0.548 41.541 42.059 0.049 0.000 0.922 212 L HN 0.172 nan 8.230 nan 0.000 0.443 213 D N -0.517 119.889 120.400 0.010 0.000 2.289 213 D HA -0.089 4.551 4.640 0.000 0.000 0.207 213 D C 2.403 178.704 176.300 0.002 0.000 0.966 213 D CA 1.236 55.239 54.000 0.005 0.000 0.868 213 D CB 0.024 40.826 40.800 0.003 0.000 0.943 213 D HN 0.277 nan 8.370 nan 0.000 0.514 214 S N -0.505 115.195 115.700 0.000 0.000 2.383 214 S HA -0.053 4.417 4.470 0.000 0.000 0.227 214 S C 1.044 175.641 174.600 -0.004 0.000 1.026 214 S CA 0.211 58.410 58.200 -0.001 0.000 0.981 214 S CB -0.078 63.121 63.200 -0.000 0.000 0.818 214 S HN 0.079 nan 8.310 nan 0.000 0.472 215 V N 1.340 121.250 119.914 -0.008 0.000 2.960 215 V HA 0.400 4.521 4.120 0.000 0.000 0.315 215 V C -0.639 175.451 176.094 -0.007 0.000 1.087 215 V CA -1.401 60.893 62.300 -0.010 0.000 0.982 215 V CB 2.007 33.819 31.823 -0.018 0.000 1.039 215 V HN 0.296 nan 8.190 nan 0.000 0.437 216 K N 2.202 122.598 120.400 -0.008 0.000 2.469 216 K HA 0.168 4.488 4.320 0.000 0.000 0.274 216 K C 1.183 177.782 176.600 -0.002 0.000 0.983 216 K CA 0.516 56.800 56.287 -0.005 0.000 0.974 216 K CB 0.741 33.236 32.500 -0.009 0.000 0.913 216 K HN 0.816 nan 8.250 nan 0.000 0.493 217 A N 3.808 126.634 122.820 0.010 0.000 1.933 217 A HA -0.181 4.139 4.320 0.000 0.000 0.218 217 A C 1.759 179.350 177.584 0.013 0.000 1.175 217 A CA 1.470 53.525 52.037 0.030 0.000 0.628 217 A CB -0.164 18.864 19.000 0.045 0.000 0.814 217 A HN 0.738 nan 8.150 nan 0.000 0.444 218 K N -0.839 119.553 120.400 -0.014 0.000 2.155 218 K HA -0.056 4.265 4.320 0.000 0.000 0.203 218 K C 1.956 178.512 176.600 -0.074 0.000 1.052 218 K CA 1.568 57.825 56.287 -0.050 0.000 0.948 218 K CB -0.283 32.193 32.500 -0.040 0.000 0.728 218 K HN 0.488 nan 8.250 nan 0.000 0.448 219 T N 2.020 116.544 114.554 -0.049 0.000 2.857 219 T HA -0.106 4.244 4.350 0.000 0.000 0.266 219 T C 1.769 176.432 174.700 -0.061 0.000 1.048 219 T CA 0.736 62.805 62.100 -0.052 0.000 1.139 219 T CB -0.167 68.680 68.868 -0.034 0.000 0.874 219 T HN 0.071 nan 8.240 nan 0.000 0.455 220 L N 1.621 122.818 121.223 -0.043 0.000 2.012 220 L HA -0.027 4.313 4.340 0.000 0.000 0.210 220 L C 2.580 179.422 176.870 -0.047 0.000 1.073 220 L CA 1.723 56.544 54.840 -0.033 0.000 0.748 220 L CB -0.509 41.561 42.059 0.017 0.000 0.891 220 L HN 0.050 nan 8.230 nan 0.000 0.431 221 R N -0.108 120.308 120.500 -0.141 0.000 2.080 221 R HA -0.219 4.121 4.340 0.000 0.000 0.236 221 R C 2.315 178.384 176.300 -0.384 0.000 1.137 221 R CA 2.130 57.892 56.100 -0.563 0.000 0.943 221 R CB -0.233 29.629 30.300 -0.730 0.000 0.846 221 R HN 0.422 nan 8.270 nan 0.000 0.431 222 K N 0.316 120.582 120.400 -0.223 0.000 2.057 222 K HA -0.107 4.213 4.320 0.000 0.000 0.207 222 K C 2.274 178.821 176.600 -0.088 0.000 1.049 222 K CA 1.432 57.632 56.287 -0.145 0.000 0.931 222 K CB -0.181 32.258 32.500 -0.100 0.000 0.714 222 K HN 0.204 nan 8.250 nan 0.000 0.440 223 L N 0.899 122.079 121.223 -0.071 0.000 1.989 223 L HA -0.234 4.106 4.340 0.000 0.000 0.211 223 L C 2.426 179.296 176.870 0.001 0.000 1.071 223 L CA 1.352 56.170 54.840 -0.037 0.000 0.749 223 L CB -0.520 41.508 42.059 -0.051 0.000 0.890 223 L HN 0.201 nan 8.230 nan 0.000 0.431 224 I N -0.503 120.069 120.570 0.004 0.000 2.127 224 I HA -0.360 3.810 4.170 0.000 0.000 0.241 224 I C 2.690 178.895 176.117 0.147 0.000 1.075 224 I CA 1.506 62.874 61.300 0.112 0.000 1.334 224 I CB -0.381 37.753 38.000 0.224 0.000 1.040 224 I HN 0.342 nan 8.210 nan 0.000 0.405 225 Q N 0.193 120.017 119.800 0.039 0.000 2.112 225 Q HA -0.284 4.056 4.340 0.000 0.000 0.206 225 Q C 2.270 178.334 176.000 0.108 0.000 0.987 225 Q CA 1.725 57.541 55.803 0.021 0.000 0.858 225 Q CB -0.170 28.526 28.738 -0.070 0.000 0.905 225 Q HN 0.578 nan 8.270 nan 0.000 0.420 226 Q N -0.461 119.376 119.800 0.062 0.000 1.994 226 Q HA -0.134 4.206 4.340 0.000 0.000 0.198 226 Q C 2.354 178.389 176.000 0.059 0.000 0.976 226 Q CA 1.712 57.543 55.803 0.047 0.000 0.828 226 Q CB -0.284 28.458 28.738 0.007 0.000 0.894 226 Q HN 0.426 nan 8.270 nan 0.000 0.432 227 T N -0.595 114.003 114.554 0.074 0.000 2.977 227 T HA -0.159 4.192 4.350 0.000 0.000 0.271 227 T C 1.431 176.159 174.700 0.047 0.000 1.105 227 T CA 0.631 62.756 62.100 0.041 0.000 1.116 227 T CB -0.290 68.631 68.868 0.088 0.000 0.878 227 T HN 0.264 nan 8.240 nan 0.000 0.509 228 F N 2.214 122.187 119.950 0.037 0.000 2.234 228 F HA 0.116 4.643 4.527 0.001 0.000 0.299 228 F C 2.516 178.306 175.800 -0.016 0.000 1.087 228 F CA 1.299 59.352 58.000 0.090 0.000 1.340 228 F CB -0.318 38.752 39.000 0.118 0.000 1.031 228 F HN 0.110 nan 8.300 nan 0.000 0.500 229 R N 1.000 121.550 120.500 0.084 0.000 2.139 229 R HA -0.262 4.078 4.340 0.000 0.000 0.243 229 R C 1.940 178.135 176.300 -0.175 0.000 1.145 229 R CA 2.169 58.267 56.100 -0.004 0.000 0.976 229 R CB -0.616 29.689 30.300 0.008 0.000 0.866 229 R HN 0.603 nan 8.270 nan 0.000 0.449 230 Q N -1.152 118.415 119.800 -0.388 0.000 2.378 230 Q HA -0.048 4.292 4.340 0.000 0.000 0.205 230 Q C 0.760 176.471 176.000 -0.482 0.000 0.954 230 Q CA 0.961 56.463 55.803 -0.502 0.000 0.901 230 Q CB 0.085 28.411 28.738 -0.687 0.000 0.981 230 Q HN 0.466 nan 8.270 nan 0.000 0.483 231 F N -0.215 119.606 119.950 -0.214 0.000 2.654 231 F HA 0.518 5.045 4.527 0.000 0.000 0.303 231 F C 1.835 177.395 175.800 -0.401 0.000 1.099 231 F CA -0.353 57.482 58.000 -0.276 0.000 1.270 231 F CB 0.514 39.336 39.000 -0.296 0.000 1.024 231 F HN 0.104 nan 8.300 nan 0.000 0.548 232 A N 1.438 124.101 122.820 -0.263 0.000 1.972 232 A HA -0.202 4.119 4.320 0.000 0.000 0.219 232 A C 2.088 179.652 177.584 -0.034 0.000 1.169 232 A CA 1.927 53.843 52.037 -0.201 0.000 0.635 232 A CB -0.569 18.438 19.000 0.013 0.000 0.810 232 A HN 0.480 nan 8.150 nan 0.000 0.446 233 N N -0.755 117.936 118.700 -0.015 0.000 2.373 233 N HA 0.081 4.822 4.740 0.000 0.000 0.181 233 N C -0.165 175.358 175.510 0.021 0.000 1.082 233 N CA 0.015 53.075 53.050 0.017 0.000 0.885 233 N CB -0.259 38.238 38.487 0.016 0.000 0.977 233 N HN 0.233 nan 8.380 nan 0.000 0.462 234 L N 2.951 124.182 121.223 0.014 0.000 2.349 234 L HA 0.189 4.529 4.340 0.000 0.000 0.275 234 L C 0.724 177.599 176.870 0.008 0.000 1.115 234 L CA -0.568 54.282 54.840 0.015 0.000 0.820 234 L CB 0.485 42.553 42.059 0.016 0.000 1.135 234 L HN 0.234 nan 8.230 nan 0.000 0.445 235 N N 2.497 121.202 118.700 0.009 0.000 2.290 235 N HA 0.114 4.855 4.740 0.000 0.000 0.269 235 N C 0.902 176.399 175.510 -0.022 0.000 1.295 235 N CA -0.043 53.009 53.050 0.004 0.000 0.932 235 N CB 0.335 38.828 38.487 0.011 0.000 1.128 235 N HN 0.389 nan 8.380 nan 0.000 0.532 236 R N -0.840 119.643 120.500 -0.029 0.000 2.070 236 R HA -0.136 4.204 4.340 0.000 0.000 0.232 236 R C 2.001 178.247 176.300 -0.089 0.000 1.138 236 R CA 1.688 57.744 56.100 -0.073 0.000 0.936 236 R CB -0.509 29.754 30.300 -0.061 0.000 0.839 236 R HN 0.818 nan 8.270 nan 0.000 0.429 237 E N 1.295 121.474 120.200 -0.035 0.000 2.033 237 E HA -0.279 4.072 4.350 0.000 0.000 0.199 237 E C 1.680 178.280 176.600 -0.001 0.000 1.011 237 E CA 1.779 58.177 56.400 -0.004 0.000 0.815 237 E CB 0.014 29.732 29.700 0.031 0.000 0.755 237 E HN 0.389 nan 8.360 nan 0.000 0.451 238 E N 0.045 120.246 120.200 0.001 0.000 2.160 238 E HA -0.157 4.194 4.350 0.000 0.000 0.195 238 E C 2.272 178.861 176.600 -0.017 0.000 0.991 238 E CA 1.259 57.665 56.400 0.011 0.000 0.810 238 E CB 0.002 29.712 29.700 0.017 0.000 0.742 238 E HN 0.208 nan 8.360 nan 0.000 0.466 239 S N 0.997 116.654 115.700 -0.072 0.000 2.343 239 S HA -0.164 4.306 4.470 0.000 0.000 0.219 239 S C 2.080 176.593 174.600 -0.145 0.000 1.033 239 S CA 0.948 59.065 58.200 -0.138 0.000 1.014 239 S CB -0.265 62.825 63.200 -0.184 0.000 0.915 239 S HN 0.159 nan 8.310 nan 0.000 0.435 240 I N 1.773 122.210 120.570 -0.223 0.000 2.118 240 I HA -0.233 3.937 4.170 0.000 0.000 0.241 240 I C 2.223 178.445 176.117 0.175 0.000 1.070 240 I CA 1.272 62.431 61.300 -0.235 0.000 1.327 240 I CB -0.489 37.372 38.000 -0.232 0.000 1.034 240 I HN 0.221 nan 8.210 nan 0.000 0.405 241 L N 0.009 121.362 121.223 0.216 0.000 2.017 241 L HA -0.240 4.100 4.340 0.000 0.000 0.208 241 L C 2.563 179.584 176.870 0.252 0.000 1.073 241 L CA 1.438 56.464 54.840 0.310 0.000 0.745 241 L CB -0.647 41.519 42.059 0.177 0.000 0.894 241 L HN 0.156 nan 8.230 nan 0.000 0.432 242 K N 0.014 120.482 120.400 0.114 0.000 2.209 242 K HA -0.196 4.125 4.320 0.000 0.000 0.204 242 K C 1.890 178.483 176.600 -0.012 0.000 1.048 242 K CA 1.144 57.455 56.287 0.040 0.000 0.940 242 K CB -0.323 32.158 32.500 -0.033 0.000 0.729 242 K HN 0.148 nan 8.250 nan 0.000 0.451 243 F N -0.343 119.508 119.950 -0.164 0.000 2.102 243 F HA -0.143 4.384 4.527 0.000 0.000 0.298 243 F C 1.444 177.116 175.800 -0.214 0.000 1.105 243 F CA 1.526 59.372 58.000 -0.256 0.000 1.239 243 F CB -0.234 38.601 39.000 -0.276 0.000 0.991 243 F HN -0.007 nan 8.300 nan 0.000 0.474 244 F N 0.878 120.977 119.950 0.248 0.000 2.075 244 F HA -0.202 4.326 4.527 0.001 0.000 0.297 244 F C 2.636 178.522 175.800 0.144 0.000 1.113 244 F CA 1.806 59.911 58.000 0.176 0.000 1.218 244 F CB -0.988 38.200 39.000 0.313 0.000 0.984 244 F HN 0.021 nan 8.300 nan 0.000 0.472 245 E N 0.837 121.222 120.200 0.310 0.000 2.108 245 E HA -0.280 4.070 4.350 0.000 0.000 0.203 245 E C 2.058 178.715 176.600 0.096 0.000 1.022 245 E CA 2.019 58.528 56.400 0.181 0.000 0.823 245 E CB -0.345 29.431 29.700 0.126 0.000 0.744 245 E HN 0.466 nan 8.360 nan 0.000 0.456 246 I N 0.184 120.747 120.570 -0.012 0.000 2.761 246 I HA -0.161 4.009 4.170 0.000 0.000 0.261 246 I C 2.186 178.223 176.117 -0.133 0.000 1.198 246 I CA 0.075 61.325 61.300 -0.084 0.000 1.482 246 I CB 0.098 37.999 38.000 -0.165 0.000 1.100 246 I HN 0.217 nan 8.210 nan 0.000 0.445 247 L N 0.268 121.387 121.223 -0.173 0.000 2.249 247 L HA -0.043 4.298 4.340 0.000 0.000 0.207 247 L C 2.646 179.646 176.870 0.217 0.000 1.090 247 L CA 1.535 56.283 54.840 -0.153 0.000 0.802 247 L CB -0.443 41.355 42.059 -0.436 0.000 0.947 247 L HN 0.236 nan 8.230 nan 0.000 0.453 248 S N -0.076 115.858 115.700 0.389 0.000 2.399 248 S HA -0.004 4.466 4.470 0.000 0.000 0.231 248 S C -0.609 174.105 174.600 0.191 0.000 1.022 248 S CA 0.911 59.371 58.200 0.434 0.000 0.983 248 S CB -1.993 61.421 63.200 0.357 0.000 0.803 248 S HN 0.406 nan 8.310 nan 0.000 0.480 249 P HA 0.299 nan 4.420 nan 0.000 0.249 249 P C 0.582 177.935 177.300 0.089 0.000 1.241 249 P CA 0.252 63.402 63.100 0.082 0.000 0.781 249 P CB 0.444 32.181 31.700 0.061 0.000 1.088 250 V N -2.947 117.048 119.914 0.135 0.000 3.432 250 V HA 0.281 4.401 4.120 0.000 0.000 0.290 250 V C -1.149 175.104 176.094 0.266 0.000 1.591 250 V CA -0.230 62.160 62.300 0.151 0.000 1.069 250 V CB 0.235 32.126 31.823 0.112 0.000 0.892 250 V HN -0.076 nan 8.190 nan 0.000 0.436 251 Y N 1.373 121.761 120.300 0.147 0.000 2.386 251 Y HA 0.618 5.168 4.550 0.001 0.000 0.334 251 Y C -0.063 175.985 175.900 0.246 0.000 1.002 251 Y CA -1.351 56.872 58.100 0.204 0.000 1.068 251 Y CB 1.390 39.993 38.460 0.238 0.000 1.203 251 Y HN 0.195 nan 8.280 nan 0.000 0.443 252 R N 5.578 125.861 120.500 -0.361 0.000 2.316 252 R HA 0.292 4.632 4.340 0.000 0.000 0.314 252 R C -0.756 175.324 176.300 -0.367 0.000 1.069 252 R CA 0.514 56.401 56.100 -0.354 0.000 0.959 252 R CB -0.171 29.950 30.300 -0.299 0.000 0.987 252 R HN 0.719 nan 8.270 nan 0.000 0.446 253 F N 1.678 121.546 119.950 -0.137 0.000 3.083 253 F HA 0.268 4.795 4.527 0.001 0.000 0.355 253 F C -0.097 175.754 175.800 0.085 0.000 1.194 253 F CA -0.731 57.269 58.000 0.001 0.000 1.027 253 F CB 0.278 39.377 39.000 0.164 0.000 1.386 253 F HN 0.452 nan 8.300 nan 0.000 0.513 254 D N 1.575 121.784 120.400 -0.317 0.000 2.402 254 D HA 0.203 4.843 4.640 0.000 0.000 0.216 254 D C 0.045 176.288 176.300 -0.094 0.000 1.128 254 D CA 0.186 54.059 54.000 -0.211 0.000 0.833 254 D CB 0.317 41.026 40.800 -0.151 0.000 0.971 254 D HN 0.689 nan 8.370 nan 0.000 0.503 255 K N -1.514 118.846 120.400 -0.066 0.000 2.772 255 K HA 0.400 4.721 4.320 0.000 0.000 0.292 255 K C -1.389 175.191 176.600 -0.033 0.000 1.049 255 K CA -0.924 55.358 56.287 -0.009 0.000 0.846 255 K CB 1.155 33.646 32.500 -0.015 0.000 1.514 255 K HN -0.181 nan 8.250 nan 0.000 0.373 256 E N 0.416 120.609 120.200 -0.011 0.000 2.227 256 E HA 0.508 4.858 4.350 0.000 0.000 0.268 256 E C -1.143 175.286 176.600 -0.285 0.000 0.907 256 E CA -1.077 55.229 56.400 -0.156 0.000 0.786 256 E CB 2.258 31.910 29.700 -0.080 0.000 1.191 256 E HN 0.473 nan 8.360 nan 0.000 0.411 257 C N 2.243 121.221 119.300 -0.537 0.000 2.455 257 C HA 0.582 5.042 4.460 0.000 0.000 0.320 257 C C -1.000 173.583 174.990 -0.678 0.000 1.226 257 C CA -0.674 58.093 59.018 -0.418 0.000 1.569 257 C CB -0.205 27.418 27.740 -0.195 0.000 2.200 257 C HN 0.602 nan 8.230 nan 0.000 0.491 258 F N 1.995 121.975 119.950 0.050 0.000 2.539 258 F HA 0.384 4.911 4.527 0.000 0.000 0.328 258 F C 0.365 176.193 175.800 0.046 0.000 1.148 258 F CA -0.743 57.286 58.000 0.049 0.000 0.940 258 F CB 1.116 40.148 39.000 0.053 0.000 1.194 258 F HN 0.356 nan 8.300 nan 0.000 0.438 259 K N 3.675 124.189 120.400 0.190 0.000 2.412 259 K HA 0.422 4.743 4.320 0.000 0.000 0.284 259 K C -0.289 176.398 176.600 0.145 0.000 1.046 259 K CA -0.043 56.324 56.287 0.134 0.000 0.999 259 K CB 0.336 32.892 32.500 0.093 0.000 0.941 259 K HN 0.850 nan 8.250 nan 0.000 0.474 260 C N -0.400 118.966 119.300 0.110 0.000 3.188 260 C HA 0.874 5.334 4.460 0.000 0.000 0.375 260 C C -1.072 173.947 174.990 0.049 0.000 2.362 260 C CA -1.110 57.955 59.018 0.078 0.000 1.150 260 C CB 0.687 28.474 27.740 0.078 0.000 2.728 260 C HN 0.763 nan 8.230 nan 0.000 0.419 261 A N -0.108 122.731 122.820 0.031 0.000 2.527 261 A HA 0.961 5.282 4.320 0.000 0.000 0.293 261 A C -1.461 176.123 177.584 0.000 0.000 1.117 261 A CA -0.608 51.437 52.037 0.013 0.000 0.723 261 A CB 1.127 20.138 19.000 0.018 0.000 1.313 261 A HN 1.041 nan 8.150 nan 0.000 0.411 262 L N 0.092 121.305 121.223 -0.017 0.000 2.327 262 L HA 0.829 5.170 4.340 0.000 0.000 0.258 262 L C 0.393 177.261 176.870 -0.004 0.000 1.024 262 L CA -0.271 54.554 54.840 -0.024 0.000 0.825 262 L CB 2.320 44.336 42.059 -0.072 0.000 1.386 262 L HN 1.636 nan 8.230 nan 0.000 0.417 263 G N 0.284 109.086 108.800 0.003 0.000 2.712 263 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 263 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 263 G C 0.043 174.950 174.900 0.012 0.000 1.181 263 G CA -0.162 44.953 45.100 0.027 0.000 0.762 263 G HN 0.815 nan 8.290 nan 0.000 0.641 264 S N -0.972 114.731 115.700 0.005 0.000 2.556 264 S HA 0.448 4.918 4.470 0.000 0.000 0.216 264 S C 1.630 176.188 174.600 -0.070 0.000 0.970 264 S CA 1.309 59.495 58.200 -0.023 0.000 0.912 264 S CB 0.248 63.438 63.200 -0.017 0.000 0.790 264 S HN 2.062 nan 8.310 nan 0.000 0.504 265 S N -1.137 114.503 115.700 -0.101 0.000 3.640 265 S HA 0.282 4.753 4.470 0.000 0.000 0.246 265 S C -0.429 173.955 174.600 -0.359 0.000 1.133 265 S CA -0.694 57.340 58.200 -0.277 0.000 0.882 265 S CB -0.542 62.426 63.200 -0.386 0.000 1.015 265 S HN 0.499 nan 8.310 nan 0.000 0.469 266 W N 2.069 123.359 121.300 -0.017 0.000 2.338 266 W HA 0.720 5.380 4.660 0.000 0.000 0.307 266 W C -0.642 175.861 176.519 -0.027 0.000 1.167 266 W CA -0.644 56.689 57.345 -0.020 0.000 1.208 266 W CB 0.659 30.105 29.460 -0.023 0.000 1.228 266 W HN 0.153 nan 8.180 nan 0.000 0.499 267 I N 4.839 125.537 120.570 0.212 0.000 2.406 267 I HA 0.352 4.523 4.170 0.000 0.000 0.290 267 I C -0.591 175.575 176.117 0.081 0.000 0.999 267 I CA -0.796 60.564 61.300 0.099 0.000 1.124 267 I CB 1.014 39.046 38.000 0.053 0.000 1.289 267 I HN 0.165 nan 8.210 nan 0.000 0.441 268 I N 4.643 125.233 120.570 0.033 0.000 2.465 268 I HA 0.260 4.430 4.170 0.000 0.000 0.291 268 I C 0.029 176.139 176.117 -0.013 0.000 1.014 268 I CA -0.035 61.264 61.300 -0.000 0.000 1.093 268 I CB 2.095 40.067 38.000 -0.047 0.000 1.267 268 I HN 0.406 nan 8.210 nan 0.000 0.431 269 S N 5.288 120.989 115.700 0.001 0.000 2.488 269 S HA 0.517 4.988 4.470 0.000 0.000 0.278 269 S C -0.218 174.385 174.600 0.004 0.000 1.259 269 S CA -0.550 57.657 58.200 0.012 0.000 1.061 269 S CB 0.221 63.435 63.200 0.024 0.000 0.910 269 S HN 0.449 nan 8.310 nan 0.000 0.491 270 V N 1.375 121.298 119.914 0.015 0.000 3.007 270 V HA 0.623 4.743 4.120 0.000 0.000 0.311 270 V C -0.591 175.556 176.094 0.087 0.000 1.120 270 V CA -1.209 61.115 62.300 0.041 0.000 0.980 270 V CB 1.933 33.744 31.823 -0.020 0.000 1.033 270 V HN 0.731 nan 8.190 nan 0.000 0.429 271 E N 2.084 122.353 120.200 0.115 0.000 2.167 271 E HA 0.498 4.848 4.350 0.000 0.000 0.284 271 E C -1.220 175.470 176.600 0.150 0.000 1.016 271 E CA -0.601 55.868 56.400 0.114 0.000 0.817 271 E CB 1.346 31.092 29.700 0.077 0.000 1.080 271 E HN 0.726 nan 8.360 nan 0.000 0.397 272 L N 3.585 124.911 121.223 0.171 0.000 2.276 272 L HA 0.459 4.799 4.340 0.000 0.000 0.286 272 L C -0.223 176.742 176.870 0.158 0.000 1.061 272 L CA -0.600 54.357 54.840 0.194 0.000 0.807 272 L CB 1.358 43.561 42.059 0.241 0.000 1.177 272 L HN 0.623 nan 8.230 nan 0.000 0.429 273 A N 6.355 129.241 122.820 0.109 0.000 2.260 273 A HA 0.668 4.988 4.320 0.000 0.000 0.314 273 A C -0.486 177.158 177.584 0.100 0.000 1.257 273 A CA -0.404 51.672 52.037 0.066 0.000 0.871 273 A CB 0.286 19.293 19.000 0.011 0.000 1.166 273 A HN 0.682 nan 8.150 nan 0.000 0.522 274 I N 2.905 123.566 120.570 0.151 0.000 2.382 274 I HA 0.612 4.783 4.170 0.000 0.000 0.285 274 I C 0.628 176.840 176.117 0.158 0.000 1.007 274 I CA 0.061 61.484 61.300 0.204 0.000 1.142 274 I CB 1.880 40.092 38.000 0.354 0.000 1.289 274 I HN 0.764 nan 8.210 nan 0.000 0.453 275 G N 6.147 114.985 108.800 0.062 0.000 2.608 275 G HA2 0.434 4.394 3.960 0.000 0.000 0.291 275 G HA3 0.434 4.394 3.960 0.000 0.000 0.291 275 G C -2.733 172.139 174.900 -0.048 0.000 1.425 275 G CA -0.688 44.417 45.100 0.009 0.000 0.787 275 G HN 0.230 nan 8.290 nan 0.000 0.484 276 P HA 0.013 nan 4.420 nan 0.000 0.219 276 P C 0.847 178.168 177.300 0.034 0.000 1.150 276 P CA 1.050 64.197 63.100 0.077 0.000 0.814 276 P CB 0.496 32.308 31.700 0.186 0.000 0.787 277 E N 0.048 120.257 120.200 0.015 0.000 2.442 277 E HA -0.038 4.313 4.350 0.000 0.000 0.195 277 E C 1.206 177.758 176.600 -0.080 0.000 1.030 277 E CA 0.650 57.034 56.400 -0.027 0.000 0.869 277 E CB 0.077 29.770 29.700 -0.012 0.000 0.857 277 E HN 0.542 nan 8.360 nan 0.000 0.505 278 E N -0.289 119.856 120.200 -0.092 0.000 2.862 278 E HA 0.158 4.509 4.350 0.000 0.000 0.204 278 E C 0.986 177.499 176.600 -0.144 0.000 0.966 278 E CA 0.379 56.711 56.400 -0.113 0.000 1.257 278 E CB -0.355 29.300 29.700 -0.075 0.000 1.053 278 E HN 0.015 nan 8.360 nan 0.000 0.487 279 G N 2.539 111.170 108.800 -0.281 0.000 2.660 279 G HA2 -0.348 3.613 3.960 0.000 0.000 0.321 279 G HA3 -0.348 3.613 3.960 0.000 0.000 0.321 279 G C 0.095 174.698 174.900 -0.496 0.000 1.246 279 G CA 0.717 45.380 45.100 -0.728 0.000 1.000 279 G HN 0.328 nan 8.290 nan 0.000 0.550 280 I N 1.557 121.871 120.570 -0.427 0.000 2.312 280 I HA 0.558 4.729 4.170 0.000 0.000 0.290 280 I C 0.163 176.237 176.117 -0.071 0.000 1.008 280 I CA -0.170 61.048 61.300 -0.138 0.000 1.226 280 I CB 1.571 39.515 38.000 -0.093 0.000 1.371 280 I HN 0.381 nan 8.210 nan 0.000 0.468 281 S N 4.364 120.061 115.700 -0.004 0.000 2.661 281 S HA 0.662 5.132 4.470 0.000 0.000 0.285 281 S C -1.201 173.451 174.600 0.087 0.000 1.138 281 S CA -0.605 57.592 58.200 -0.005 0.000 0.855 281 S CB 2.016 65.183 63.200 -0.054 0.000 1.136 281 S HN 0.505 nan 8.310 nan 0.000 0.484 282 Y N -0.123 120.171 120.300 -0.010 0.000 2.524 282 Y HA 0.877 5.428 4.550 0.000 0.000 0.344 282 Y C -1.486 174.416 175.900 0.003 0.000 1.012 282 Y CA -1.398 56.704 58.100 0.004 0.000 1.068 282 Y CB 0.402 38.864 38.460 0.003 0.000 1.249 282 Y HN 0.291 nan 8.280 nan 0.000 0.468 283 L N 2.645 123.960 121.223 0.154 0.000 2.325 283 L HA 0.706 5.046 4.340 0.000 0.000 0.278 283 L C -0.470 176.474 176.870 0.124 0.000 1.023 283 L CA -0.610 54.264 54.840 0.057 0.000 0.811 283 L CB 1.881 43.965 42.059 0.040 0.000 1.249 283 L HN 0.955 nan 8.230 nan 0.000 0.431 284 T N -1.085 113.505 114.554 0.061 0.000 3.505 284 T HA 0.444 4.794 4.350 0.000 0.000 0.308 284 T C -0.970 173.749 174.700 0.032 0.000 0.767 284 T CA -0.635 61.510 62.100 0.075 0.000 1.194 284 T CB 0.562 69.510 68.868 0.134 0.000 0.997 284 T HN 0.496 nan 8.240 nan 0.000 0.504 285 D N 2.024 122.438 120.400 0.022 0.000 2.842 285 D HA 0.081 4.721 4.640 0.000 0.000 0.178 285 D C -0.599 175.712 176.300 0.018 0.000 1.244 285 D CA -0.288 53.728 54.000 0.026 0.000 1.403 285 D CB 0.622 41.448 40.800 0.043 0.000 1.293 285 D HN 0.385 nan 8.370 nan 0.000 0.680 286 K N -0.398 120.008 120.400 0.010 0.000 2.380 286 K HA 0.801 5.121 4.320 0.000 0.000 0.243 286 K C 0.773 177.372 176.600 -0.001 0.000 1.071 286 K CA -1.052 55.236 56.287 0.002 0.000 0.942 286 K CB 1.264 33.762 32.500 -0.003 0.000 1.324 286 K HN 0.189 nan 8.250 nan 0.000 0.517 287 G N 0.177 108.973 108.800 -0.007 0.000 4.975 287 G HA2 0.439 4.399 3.960 0.000 0.000 0.312 287 G HA3 0.439 4.399 3.960 0.000 0.000 0.312 287 G C -0.161 174.725 174.900 -0.024 0.000 1.425 287 G CA -0.361 44.730 45.100 -0.016 0.000 1.076 287 G HN 0.580 nan 8.290 nan 0.000 0.586 288 A N 0.993 123.798 122.820 -0.025 0.000 2.483 288 A HA 0.333 4.653 4.320 0.000 0.000 0.238 288 A C 0.640 178.191 177.584 -0.056 0.000 1.070 288 A CA -0.451 51.565 52.037 -0.035 0.000 0.770 288 A CB 0.195 19.177 19.000 -0.030 0.000 1.008 288 A HN 0.417 nan 8.150 nan 0.000 0.497 289 N N 2.380 121.046 118.700 -0.057 0.000 2.291 289 N HA 0.081 4.821 4.740 0.000 0.000 0.281 289 N C -2.361 173.084 175.510 -0.107 0.000 1.388 289 N CA -0.055 52.953 53.050 -0.070 0.000 0.920 289 N CB -0.488 37.963 38.487 -0.060 0.000 1.276 289 N HN 0.375 nan 8.380 nan 0.000 0.493 290 P HA 0.016 nan 4.420 nan 0.000 0.266 290 P C -0.377 176.778 177.300 -0.242 0.000 1.195 290 P CA 0.134 63.123 63.100 -0.184 0.000 0.768 290 P CB 0.451 32.073 31.700 -0.129 0.000 0.838 291 T N 2.059 116.330 114.554 -0.472 0.000 2.737 291 T HA 0.101 4.451 4.350 0.000 0.000 0.296 291 T C 0.089 174.619 174.700 -0.284 0.000 0.922 291 T CA -0.091 61.725 62.100 -0.473 0.000 1.079 291 T CB -0.468 67.874 68.868 -0.877 0.000 0.892 291 T HN 0.422 nan 8.240 nan 0.000 0.514 292 H N 3.750 122.706 119.070 -0.191 0.000 2.848 292 H HA 0.277 4.834 4.556 0.000 0.000 0.317 292 H C 0.296 175.579 175.328 -0.074 0.000 1.046 292 H CA -0.347 55.620 56.048 -0.135 0.000 1.470 292 H CB 0.279 29.965 29.762 -0.127 0.000 1.483 292 H HN 0.559 nan 8.280 nan 0.000 0.548 293 L N 3.724 124.610 121.223 -0.561 0.000 2.379 293 L HA 0.462 4.803 4.340 0.000 0.000 0.190 293 L C 0.596 177.055 176.870 -0.684 0.000 1.111 293 L CA 0.528 55.089 54.840 -0.465 0.000 0.820 293 L CB -0.108 41.870 42.059 -0.135 0.000 1.046 293 L HN 0.731 nan 8.230 nan 0.000 0.485 294 A N -0.901 121.618 122.820 -0.503 0.000 2.486 294 A HA 0.515 4.835 4.320 0.000 0.000 0.300 294 A C -1.543 175.940 177.584 -0.169 0.000 1.048 294 A CA -0.701 51.173 52.037 -0.270 0.000 0.696 294 A CB 1.347 20.244 19.000 -0.171 0.000 1.278 294 A HN 0.027 nan 8.150 nan 0.000 0.405 295 D N 0.106 120.475 120.400 -0.052 0.000 2.466 295 D HA 0.439 5.079 4.640 0.000 0.000 0.262 295 D C 0.487 176.581 176.300 -0.342 0.000 1.177 295 D CA -0.147 53.682 54.000 -0.285 0.000 1.035 295 D CB 0.534 41.256 40.800 -0.131 0.000 1.105 295 D HN 0.440 nan 8.370 nan 0.000 0.551 296 F N 0.113 120.024 119.950 -0.064 0.000 2.512 296 F HA -0.077 4.451 4.527 0.001 0.000 0.296 296 F C 1.940 177.669 175.800 -0.119 0.000 1.110 296 F CA 0.037 57.981 58.000 -0.094 0.000 1.446 296 F CB -0.078 38.869 39.000 -0.087 0.000 1.092 296 F HN 0.250 nan 8.300 nan 0.000 0.554 297 N N 0.339 119.071 118.700 0.053 0.000 2.396 297 N HA -0.158 4.582 4.740 0.000 0.000 0.180 297 N C 1.122 176.617 175.510 -0.024 0.000 1.028 297 N CA 0.895 53.943 53.050 -0.002 0.000 0.893 297 N CB -0.806 37.686 38.487 0.008 0.000 0.967 297 N HN 0.324 nan 8.380 nan 0.000 0.440 298 Q N 0.034 119.820 119.800 -0.023 0.000 2.444 298 Q HA 0.167 4.507 4.340 0.000 0.000 0.206 298 Q C -0.341 175.646 176.000 -0.021 0.000 0.948 298 Q CA 0.054 55.845 55.803 -0.019 0.000 0.946 298 Q CB 0.502 29.227 28.738 -0.021 0.000 1.027 298 Q HN 0.203 nan 8.270 nan 0.000 0.513 299 V N 1.119 121.009 119.914 -0.040 0.000 2.607 299 V HA 0.025 4.145 4.120 0.000 0.000 0.289 299 V C 0.714 176.785 176.094 -0.040 0.000 1.053 299 V CA 0.115 62.393 62.300 -0.037 0.000 0.996 299 V CB 1.514 33.311 31.823 -0.043 0.000 0.995 299 V HN 0.258 nan 8.190 nan 0.000 0.476 300 Q N 1.484 121.315 119.800 0.052 0.000 2.586 300 Q HA 0.189 4.529 4.340 0.000 0.000 0.243 300 Q C 0.406 176.560 176.000 0.256 0.000 0.846 300 Q CA 0.596 56.493 55.803 0.157 0.000 0.959 300 Q CB 1.291 30.096 28.738 0.113 0.000 1.227 300 Q HN 0.929 nan 8.270 nan 0.000 0.611 301 T N -1.394 113.258 114.554 0.164 0.000 2.896 301 T HA 0.748 5.098 4.350 0.000 0.000 0.297 301 T C -0.685 174.092 174.700 0.128 0.000 1.108 301 T CA -0.707 61.489 62.100 0.160 0.000 1.004 301 T CB 1.856 70.781 68.868 0.096 0.000 1.159 301 T HN 0.042 nan 8.240 nan 0.000 0.499 302 I N 1.084 121.730 120.570 0.128 0.000 2.534 302 I HA 0.447 4.617 4.170 0.000 0.000 0.288 302 I C -0.625 175.543 176.117 0.085 0.000 1.077 302 I CA -0.681 60.690 61.300 0.118 0.000 1.051 302 I CB 2.375 40.467 38.000 0.154 0.000 1.234 302 I HN 0.615 nan 8.210 nan 0.000 0.425 303 Q N 5.042 124.886 119.800 0.073 0.000 2.397 303 Q HA 0.614 4.954 4.340 0.000 0.000 0.275 303 Q C -1.830 174.222 176.000 0.087 0.000 1.090 303 Q CA -0.920 54.886 55.803 0.004 0.000 0.809 303 Q CB 3.381 32.103 28.738 -0.027 0.000 1.362 303 Q HN 0.569 nan 8.270 nan 0.000 0.431 304 Y N -1.940 118.361 120.300 0.000 0.000 2.513 304 Y HA 0.847 5.398 4.550 0.000 0.000 0.340 304 Y C -1.173 174.728 175.900 0.001 0.000 1.055 304 Y CA -0.775 57.325 58.100 -0.000 0.000 1.020 304 Y CB 1.472 39.932 38.460 0.001 0.000 1.301 304 Y HN 0.496 nan 8.280 nan 0.000 0.453 305 S N 0.743 116.553 115.700 0.184 0.000 2.806 305 S HA 0.290 4.760 4.470 0.000 0.000 0.306 305 S C -0.244 174.430 174.600 0.124 0.000 1.167 305 S CA -0.911 57.346 58.200 0.095 0.000 0.847 305 S CB 1.105 64.323 63.200 0.029 0.000 1.216 305 S HN 0.845 nan 8.310 nan 0.000 0.532 306 N N 0.668 119.415 118.700 0.079 0.000 2.362 306 N HA 0.002 4.742 4.740 0.000 0.000 0.211 306 N C 0.701 176.238 175.510 0.045 0.000 1.170 306 N CA 0.756 53.846 53.050 0.067 0.000 0.828 306 N CB -0.093 38.429 38.487 0.057 0.000 1.034 306 N HN 0.878 nan 8.380 nan 0.000 0.475 307 S N -1.123 114.601 115.700 0.041 0.000 2.524 307 S HA -0.365 4.105 4.470 0.000 0.000 0.249 307 S C 0.172 174.780 174.600 0.013 0.000 1.261 307 S CA 1.226 59.442 58.200 0.027 0.000 1.551 307 S CB -2.301 60.916 63.200 0.027 0.000 1.976 307 S HN 0.759 nan 8.310 nan 0.000 0.639 308 E N 2.585 122.793 120.200 0.014 0.000 3.131 308 E HA 0.007 4.357 4.350 0.000 0.000 0.258 308 E C 0.673 177.271 176.600 -0.002 0.000 0.901 308 E CA 0.845 57.249 56.400 0.006 0.000 0.964 308 E CB -0.247 29.457 29.700 0.007 0.000 0.903 308 E HN 0.443 nan 8.360 nan 0.000 0.537 309 D N 2.789 123.185 120.400 -0.007 0.000 3.424 309 D HA -0.266 4.374 4.640 0.000 0.000 0.162 309 D C 0.158 176.458 176.300 0.000 0.000 1.055 309 D CA 1.645 55.642 54.000 -0.006 0.000 1.016 309 D CB -0.419 40.377 40.800 -0.006 0.000 0.500 309 D HN 0.659 nan 8.370 nan 0.000 0.501 310 K N -0.336 120.066 120.400 0.004 0.000 2.303 310 K HA 0.310 4.631 4.320 0.000 0.000 0.258 310 K C -1.661 174.947 176.600 0.014 0.000 0.846 310 K CA -0.116 56.177 56.287 0.010 0.000 0.686 310 K CB 1.109 33.614 32.500 0.008 0.000 1.425 310 K HN 0.665 nan 8.250 nan 0.000 0.345 311 D N 0.625 121.035 120.400 0.017 0.000 10.877 311 D HA -0.148 4.492 4.640 0.000 0.000 0.348 311 D C -0.522 175.795 176.300 0.027 0.000 3.124 311 D CA 0.743 54.756 54.000 0.021 0.000 2.670 311 D CB 0.308 41.120 40.800 0.019 0.000 1.183 311 D HN 0.502 nan 8.370 nan 0.000 0.937 312 R N 1.312 121.831 120.500 0.032 0.000 2.340 312 R HA 0.068 4.409 4.340 0.000 0.000 0.215 312 R C 0.688 177.013 176.300 0.041 0.000 1.017 312 R CA 0.202 56.325 56.100 0.040 0.000 1.111 312 R CB 0.065 30.392 30.300 0.045 0.000 1.049 312 R HN 0.248 nan 8.270 nan 0.000 0.490 313 K N -0.763 119.658 120.400 0.035 0.000 2.188 313 K HA 0.154 4.475 4.320 0.000 0.000 0.246 313 K C 0.244 176.868 176.600 0.039 0.000 1.026 313 K CA 0.349 56.656 56.287 0.033 0.000 0.871 313 K CB 0.576 33.092 32.500 0.028 0.000 1.042 313 K HN 0.170 nan 8.250 nan 0.000 0.509 314 G N 0.906 109.727 108.800 0.034 0.000 2.666 314 G HA2 0.409 4.369 3.960 0.000 0.000 0.303 314 G HA3 0.409 4.369 3.960 0.000 0.000 0.303 314 G C -0.497 174.429 174.900 0.043 0.000 1.412 314 G CA -0.700 44.428 45.100 0.046 0.000 0.979 314 G HN 0.232 nan 8.290 nan 0.000 0.507 315 M N 1.109 120.746 119.600 0.062 0.000 2.247 315 M HA 0.520 5.000 4.480 0.000 0.000 0.326 315 M C -0.810 175.538 176.300 0.080 0.000 1.134 315 M CA -0.575 54.758 55.300 0.054 0.000 1.136 315 M CB 1.670 34.298 32.600 0.046 0.000 1.454 315 M HN 0.429 nan 8.290 nan 0.000 0.467 316 L N 1.930 123.188 121.223 0.058 0.000 2.493 316 L HA 0.416 4.757 4.340 0.000 0.000 0.265 316 L C -1.443 175.457 176.870 0.051 0.000 0.954 316 L CA -0.080 54.803 54.840 0.072 0.000 0.844 316 L CB 2.273 44.354 42.059 0.037 0.000 1.302 316 L HN 0.764 nan 8.230 nan 0.000 0.405 317 Q N 4.450 124.285 119.800 0.058 0.000 2.290 317 Q HA 0.669 5.010 4.340 0.000 0.000 0.269 317 Q C -1.935 174.092 176.000 0.046 0.000 1.016 317 Q CA -0.507 55.320 55.803 0.040 0.000 0.754 317 Q CB 1.699 30.454 28.738 0.028 0.000 1.247 317 Q HN 0.743 nan 8.270 nan 0.000 0.451 318 L N 3.498 124.745 121.223 0.039 0.000 2.298 318 L HA 0.554 4.894 4.340 0.000 0.000 0.284 318 L C -0.457 176.433 176.870 0.032 0.000 1.013 318 L CA -1.138 53.728 54.840 0.043 0.000 0.824 318 L CB 1.064 43.147 42.059 0.040 0.000 1.221 318 L HN 0.229 nan 8.230 nan 0.000 0.418 319 K N 4.372 124.796 120.400 0.040 0.000 2.258 319 K HA 0.591 4.911 4.320 0.000 0.000 0.284 319 K C -0.576 176.042 176.600 0.030 0.000 1.051 319 K CA -0.096 56.211 56.287 0.034 0.000 0.923 319 K CB 1.262 33.786 32.500 0.041 0.000 1.046 319 K HN 0.467 nan 8.250 nan 0.000 0.474 320 I N 1.870 122.449 120.570 0.016 0.000 2.465 320 I HA 0.267 4.438 4.170 0.000 0.000 0.291 320 I C -0.005 176.117 176.117 0.008 0.000 1.014 320 I CA -1.196 60.108 61.300 0.006 0.000 1.093 320 I CB 2.015 40.008 38.000 -0.011 0.000 1.267 320 I HN 0.541 nan 8.210 nan 0.000 0.431 321 A N 4.485 127.311 122.820 0.010 0.000 2.561 321 A HA 0.410 4.730 4.320 0.000 0.000 0.251 321 A C 1.292 178.881 177.584 0.007 0.000 1.062 321 A CA 1.129 53.173 52.037 0.013 0.000 0.761 321 A CB -0.611 18.398 19.000 0.015 0.000 0.986 321 A HN 1.291 nan 8.150 nan 0.000 0.510 322 G N 1.746 110.552 108.800 0.009 0.000 2.729 322 G HA2 0.110 4.070 3.960 0.000 0.000 0.216 322 G HA3 0.110 4.070 3.960 0.000 0.000 0.216 322 G C 0.785 175.688 174.900 0.005 0.000 1.252 322 G CA 0.371 45.475 45.100 0.006 0.000 0.751 322 G HN 2.341 nan 8.290 nan 0.000 0.527 323 A N 1.876 124.697 122.820 0.002 0.000 2.454 323 A HA 0.650 4.970 4.320 0.000 0.000 0.260 323 A C -0.160 177.427 177.584 0.005 0.000 1.106 323 A CA 0.255 52.292 52.037 0.001 0.000 0.780 323 A CB 0.376 19.373 19.000 -0.005 0.000 1.044 323 A HN 0.302 nan 8.150 nan 0.000 0.498 324 P HA -0.055 nan 4.420 nan 0.000 0.210 324 P C 0.167 177.471 177.300 0.008 0.000 1.192 324 P CA 0.826 63.931 63.100 0.007 0.000 0.913 324 P CB 0.090 31.794 31.700 0.007 0.000 0.774 325 E N 0.719 120.923 120.200 0.007 0.000 2.313 325 E HA 0.184 4.534 4.350 0.000 0.000 0.276 325 E C -1.957 174.647 176.600 0.006 0.000 1.031 325 E CA -1.900 54.504 56.400 0.007 0.000 0.857 325 E CB 0.205 29.911 29.700 0.009 0.000 1.040 325 E HN 0.230 nan 8.360 nan 0.000 0.408 326 P HA 0.020 nan 4.420 nan 0.000 0.274 326 P C -0.742 176.562 177.300 0.007 0.000 1.246 326 P CA -0.523 62.582 63.100 0.009 0.000 0.795 326 P CB 0.618 32.326 31.700 0.013 0.000 1.006 327 L N 2.095 123.322 121.223 0.007 0.000 2.334 327 L HA 0.230 4.571 4.340 0.000 0.000 0.286 327 L C -0.251 176.625 176.870 0.009 0.000 1.108 327 L CA 0.272 55.114 54.840 0.003 0.000 0.875 327 L CB -0.823 41.234 42.059 -0.003 0.000 1.246 327 L HN 0.277 nan 8.230 nan 0.000 0.439 328 T N 3.985 118.543 114.554 0.007 0.000 2.869 328 T HA 0.511 4.861 4.350 0.000 0.000 0.295 328 T C -0.195 174.510 174.700 0.008 0.000 0.987 328 T CA -0.376 61.730 62.100 0.010 0.000 1.109 328 T CB 1.196 70.067 68.868 0.005 0.000 0.932 328 T HN 0.320 nan 8.240 nan 0.000 0.518 329 V N 3.346 123.268 119.914 0.013 0.000 2.483 329 V HA 0.376 4.497 4.120 0.000 0.000 0.297 329 V C 0.070 176.171 176.094 0.011 0.000 1.027 329 V CA -0.938 61.368 62.300 0.010 0.000 0.855 329 V CB 1.945 33.772 31.823 0.005 0.000 0.995 329 V HN 0.992 nan 8.190 nan 0.000 0.424 330 T N 4.555 119.116 114.554 0.012 0.000 2.753 330 T HA 0.682 5.032 4.350 0.000 0.000 0.297 330 T C 0.237 174.947 174.700 0.018 0.000 0.981 330 T CA -0.150 61.959 62.100 0.015 0.000 0.956 330 T CB 1.257 70.134 68.868 0.015 0.000 0.936 330 T HN 0.909 nan 8.240 nan 0.000 0.463 331 A N 4.940 127.767 122.820 0.012 0.000 2.295 331 A HA 0.706 5.026 4.320 0.000 0.000 0.318 331 A C -1.586 176.013 177.584 0.025 0.000 1.134 331 A CA -1.950 50.094 52.037 0.013 0.000 0.827 331 A CB 0.634 19.620 19.000 -0.023 0.000 1.136 331 A HN 0.444 nan 8.150 nan 0.000 0.493 332 P HA -0.062 nan 4.420 nan 0.000 0.218 332 P C 0.434 177.755 177.300 0.035 0.000 1.148 332 P CA 1.807 64.931 63.100 0.040 0.000 0.822 332 P CB 0.162 31.893 31.700 0.051 0.000 0.784 333 S N -2.933 112.785 115.700 0.030 0.000 2.618 333 S HA 0.330 4.801 4.470 0.000 0.000 0.277 333 S C 0.537 175.148 174.600 0.018 0.000 1.138 333 S CA -0.812 57.406 58.200 0.030 0.000 0.844 333 S CB 0.898 64.118 63.200 0.034 0.000 1.127 333 S HN -0.101 nan 8.310 nan 0.000 0.474 334 L N 1.940 123.183 121.223 0.032 0.000 2.012 334 L HA -0.002 4.339 4.340 0.000 0.000 0.210 334 L C 2.374 179.232 176.870 -0.020 0.000 1.073 334 L CA 2.756 57.616 54.840 0.032 0.000 0.748 334 L CB -1.527 40.576 42.059 0.073 0.000 0.891 334 L HN 0.969 nan 8.230 nan 0.000 0.431 335 T N 0.091 114.635 114.554 -0.018 0.000 2.720 335 T HA -0.208 4.142 4.350 0.000 0.000 0.268 335 T C 1.958 176.597 174.700 -0.103 0.000 1.037 335 T CA 2.158 64.204 62.100 -0.090 0.000 1.144 335 T CB -0.465 68.316 68.868 -0.145 0.000 0.864 335 T HN 0.377 nan 8.240 nan 0.000 0.444 336 I N 1.340 121.875 120.570 -0.059 0.000 2.226 336 I HA -0.188 3.983 4.170 0.000 0.000 0.245 336 I C 2.912 178.931 176.117 -0.165 0.000 1.100 336 I CA 1.148 62.413 61.300 -0.058 0.000 1.374 336 I CB -0.486 37.517 38.000 0.006 0.000 1.057 336 I HN 0.207 nan 8.210 nan 0.000 0.413 337 A N 0.314 123.044 122.820 -0.150 0.000 1.898 337 A HA -0.218 4.103 4.320 0.000 0.000 0.216 337 A C 2.212 179.600 177.584 -0.327 0.000 1.181 337 A CA 1.588 53.510 52.037 -0.191 0.000 0.620 337 A CB -0.578 18.365 19.000 -0.095 0.000 0.819 337 A HN 0.383 nan 8.150 nan 0.000 0.442 338 E N -0.087 119.867 120.200 -0.410 0.000 2.209 338 E HA -0.178 4.173 4.350 0.000 0.000 0.196 338 E C 1.638 178.107 176.600 -0.219 0.000 0.993 338 E CA 1.242 57.322 56.400 -0.533 0.000 0.819 338 E CB -0.038 29.449 29.700 -0.355 0.000 0.745 338 E HN 0.575 nan 8.360 nan 0.000 0.477 339 N N -0.238 118.388 118.700 -0.124 0.000 2.220 339 N HA -0.039 4.701 4.740 0.000 0.000 0.182 339 N C 1.700 177.124 175.510 -0.143 0.000 1.023 339 N CA 0.904 53.960 53.050 0.009 0.000 0.856 339 N CB -0.160 38.410 38.487 0.139 0.000 0.997 339 N HN 0.154 nan 8.380 nan 0.000 0.429 340 M N 0.829 120.220 119.600 -0.349 0.000 2.106 340 M HA -0.150 4.330 4.480 0.000 0.000 0.259 340 M C 2.167 178.371 176.300 -0.161 0.000 1.068 340 M CA 1.597 56.645 55.300 -0.421 0.000 1.100 340 M CB -0.337 31.958 32.600 -0.508 0.000 1.351 340 M HN 0.156 nan 8.290 nan 0.000 0.404 341 A N 0.583 123.324 122.820 -0.131 0.000 1.841 341 A HA -0.289 4.031 4.320 0.000 0.000 0.216 341 A C 1.739 179.330 177.584 0.012 0.000 1.199 341 A CA 2.477 54.500 52.037 -0.023 0.000 0.621 341 A CB -1.288 17.692 19.000 -0.035 0.000 0.835 341 A HN 0.543 nan 8.150 nan 0.000 0.445 342 D N -1.024 119.381 120.400 0.009 0.000 2.191 342 D HA -0.208 4.433 4.640 0.000 0.000 0.195 342 D C 1.689 177.990 176.300 0.001 0.000 1.003 342 D CA 1.694 55.725 54.000 0.051 0.000 0.867 342 D CB -0.170 40.695 40.800 0.107 0.000 0.926 342 D HN 0.276 nan 8.370 nan 0.000 0.450 343 L N 0.147 121.365 121.223 -0.007 0.000 2.005 343 L HA 0.013 4.353 4.340 0.000 0.000 0.207 343 L C 2.152 179.071 176.870 0.081 0.000 1.072 343 L CA 1.532 56.412 54.840 0.066 0.000 0.744 343 L CB -0.523 41.596 42.059 0.100 0.000 0.895 343 L HN 0.219 nan 8.230 nan 0.000 0.433 344 I N -0.529 120.096 120.570 0.091 0.000 2.315 344 I HA -0.233 3.937 4.170 0.000 0.000 0.248 344 I C 2.156 178.264 176.117 -0.014 0.000 1.117 344 I CA 1.333 62.695 61.300 0.103 0.000 1.404 344 I CB -0.573 37.524 38.000 0.161 0.000 1.071 344 I HN 0.327 nan 8.210 nan 0.000 0.419 345 D N 1.310 121.703 120.400 -0.012 0.000 2.104 345 D HA -0.168 4.472 4.640 0.000 0.000 0.194 345 D C 2.258 178.429 176.300 -0.215 0.000 0.994 345 D CA 1.785 55.775 54.000 -0.016 0.000 0.830 345 D CB -0.283 40.553 40.800 0.059 0.000 0.959 345 D HN 0.271 nan 8.370 nan 0.000 0.452 346 G N -1.387 107.101 108.800 -0.520 0.000 2.418 346 G HA2 -0.280 3.681 3.960 0.000 0.000 0.217 346 G HA3 -0.280 3.681 3.960 0.000 0.000 0.217 346 G C 1.578 175.948 174.900 -0.884 0.000 1.158 346 G CA 0.812 45.127 45.100 -1.309 0.000 0.771 346 G HN 0.377 nan 8.290 nan 0.000 0.545 347 Y N 0.015 119.946 120.300 -0.614 0.000 2.242 347 Y HA -0.127 4.423 4.550 0.000 0.000 0.291 347 Y C 3.171 178.762 175.900 -0.514 0.000 1.137 347 Y CA 0.739 58.421 58.100 -0.697 0.000 1.181 347 Y CB -0.165 37.388 38.460 -1.512 0.000 0.989 347 Y HN 0.234 nan 8.280 nan 0.000 0.527 348 C N -0.341 118.812 119.300 -0.246 0.000 2.432 348 C HA -0.192 4.268 4.460 0.000 0.000 0.277 348 C C 2.683 177.551 174.990 -0.203 0.000 1.249 348 C CA 1.028 59.870 59.018 -0.293 0.000 1.725 348 C CB -1.048 26.389 27.740 -0.505 0.000 2.028 348 C HN 0.489 nan 8.230 nan 0.000 0.477 349 R N 0.398 120.864 120.500 -0.057 0.000 2.094 349 R HA -0.183 4.158 4.340 0.000 0.000 0.239 349 R C 2.069 178.368 176.300 -0.002 0.000 1.137 349 R CA 1.794 57.928 56.100 0.057 0.000 0.943 349 R CB -0.722 29.562 30.300 -0.027 0.000 0.850 349 R HN 0.522 nan 8.270 nan 0.000 0.433 350 L N 0.212 121.386 121.223 -0.082 0.000 1.994 350 L HA -0.126 4.215 4.340 0.000 0.000 0.208 350 L C 1.953 178.830 176.870 0.013 0.000 1.071 350 L CA 1.719 56.538 54.840 -0.035 0.000 0.745 350 L CB -0.464 41.557 42.059 -0.063 0.000 0.892 350 L HN -0.033 nan 8.230 nan 0.000 0.431 351 V N 0.656 120.580 119.914 0.018 0.000 2.515 351 V HA -0.182 3.938 4.120 0.000 0.000 0.250 351 V C 2.054 178.171 176.094 0.039 0.000 1.058 351 V CA 1.324 63.657 62.300 0.055 0.000 1.064 351 V CB -0.965 30.928 31.823 0.116 0.000 0.675 351 V HN 0.511 nan 8.190 nan 0.000 0.461 352 N N 0.674 119.390 118.700 0.026 0.000 2.185 352 N HA 0.116 4.857 4.740 0.000 0.000 0.243 352 N C 1.209 176.759 175.510 0.068 0.000 1.276 352 N CA 1.376 54.461 53.050 0.057 0.000 0.941 352 N CB -0.211 38.341 38.487 0.109 0.000 1.129 352 N HN 0.383 nan 8.380 nan 0.000 0.417 353 G N -1.208 107.648 108.800 0.092 0.000 5.364 353 G HA2 0.442 4.402 3.960 0.000 0.000 0.220 353 G HA3 0.442 4.402 3.960 0.000 0.000 0.220 353 G C -0.698 174.249 174.900 0.078 0.000 0.838 353 G CA 0.094 45.236 45.100 0.070 0.000 0.727 353 G HN 0.604 nan 8.290 nan 0.000 0.303 354 A N 0.212 123.104 122.820 0.121 0.000 2.304 354 A HA 0.713 5.034 4.320 0.000 0.000 0.301 354 A C 1.376 178.999 177.584 0.064 0.000 1.132 354 A CA 0.565 52.668 52.037 0.110 0.000 0.819 354 A CB 0.921 20.046 19.000 0.208 0.000 1.094 354 A HN 0.662 nan 8.150 nan 0.000 0.492 355 T N -1.114 113.451 114.554 0.018 0.000 3.018 355 T HA 0.090 4.441 4.350 0.000 0.000 0.246 355 T C 0.631 175.316 174.700 -0.024 0.000 1.026 355 T CA 0.471 62.571 62.100 -0.000 0.000 1.081 355 T CB -0.529 68.337 68.868 -0.004 0.000 0.970 355 T HN 0.780 nan 8.240 nan 0.000 0.475 356 Q N 3.212 122.977 119.800 -0.058 0.000 2.289 356 Q HA 0.458 4.798 4.340 0.000 0.000 0.273 356 Q C 0.386 176.300 176.000 -0.142 0.000 1.029 356 Q CA -0.374 55.366 55.803 -0.106 0.000 0.896 356 Q CB 0.453 29.093 28.738 -0.164 0.000 1.182 356 Q HN 0.390 nan 8.270 nan 0.000 0.385 357 S N 1.992 117.660 115.700 -0.054 0.000 2.608 357 S HA 0.198 4.669 4.470 0.000 0.000 0.261 357 S C -0.190 174.350 174.600 -0.100 0.000 1.314 357 S CA -0.558 57.666 58.200 0.040 0.000 0.992 357 S CB 0.265 63.586 63.200 0.203 0.000 0.935 357 S HN 0.632 nan 8.310 nan 0.000 0.564 358 F N 0.190 120.168 119.950 0.047 0.000 2.639 358 F HA 0.467 4.995 4.527 0.000 0.000 0.302 358 F C 0.540 176.366 175.800 0.044 0.000 1.097 358 F CA -0.500 57.523 58.000 0.040 0.000 1.294 358 F CB -0.022 38.999 39.000 0.035 0.000 1.027 358 F HN 0.359 nan 8.300 nan 0.000 0.550 359 I N 0.000 120.667 120.570 0.162 0.000 2.984 359 I HA 0.000 4.170 4.170 0.000 0.000 0.288 359 I CA 0.000 61.361 61.300 0.102 0.000 1.566 359 I CB 0.000 38.056 38.000 0.094 0.000 1.214 359 I HN 0.000 nan 8.210 nan 0.000 0.494