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 2j4k_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNIILKISGK FFDEDNVDNL IVLRQSIKEL ADNGFRVGIV TGGGSTARRY DATA SEQUENCE IKLAREIGIG EAYLDLLGIW ASRLNAYLVM FSLQDLAYMH VPQSLEEFIQ DATA SEQUENCE DWSHGKVVVT GGFQPGQSTA AVAALVAEAS SSKTLVVATN VDGVYEKDPR DATA SEQUENCE IYXXXXXIPH LTTQDLRXXX XXXXXXXXXX XXLLDPLAIK IVERSKIRVI DATA SEQUENCE VMNYRKLNRI IDILKGEEVS SIIEPV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.397 176.300 0.161 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 N N 0.919 119.746 118.700 0.212 0.000 2.455 2 N HA 0.776 5.502 4.740 -0.024 0.000 0.280 2 N C -1.472 174.193 175.510 0.259 0.000 1.055 2 N CA -0.179 53.061 53.050 0.317 0.000 0.961 2 N CB 1.223 39.913 38.487 0.337 0.000 1.121 2 N HN 0.627 nan 8.380 nan 0.000 0.476 3 I N 1.861 122.599 120.570 0.281 0.000 2.802 3 I HA 0.439 4.594 4.170 -0.024 0.000 0.298 3 I C -1.501 174.685 176.117 0.114 0.000 1.176 3 I CA -0.803 60.599 61.300 0.170 0.000 1.025 3 I CB 1.558 39.661 38.000 0.170 0.000 1.243 3 I HN 0.205 nan 8.210 nan 0.000 0.424 4 I N 7.391 127.975 120.570 0.023 0.000 2.441 4 I HA 0.392 4.548 4.170 -0.024 0.000 0.295 4 I C -0.639 175.459 176.117 -0.031 0.000 0.994 4 I CA -0.679 60.608 61.300 -0.022 0.000 1.144 4 I CB 1.665 39.600 38.000 -0.108 0.000 1.314 4 I HN 0.484 nan 8.210 nan 0.000 0.445 5 L N 6.072 127.276 121.223 -0.032 0.000 2.318 5 L HA 0.363 4.689 4.340 -0.024 0.000 0.277 5 L C -0.338 176.482 176.870 -0.083 0.000 1.008 5 L CA -0.879 53.926 54.840 -0.057 0.000 0.846 5 L CB 1.098 43.123 42.059 -0.056 0.000 1.220 5 L HN 0.501 nan 8.230 nan 0.000 0.423 6 K N 5.871 126.218 120.400 -0.088 0.000 2.276 6 K HA 0.385 4.691 4.320 -0.024 0.000 0.285 6 K C -0.898 175.645 176.600 -0.094 0.000 1.062 6 K CA -0.248 55.983 56.287 -0.094 0.000 0.918 6 K CB 0.550 32.998 32.500 -0.087 0.000 1.055 6 K HN 0.413 nan 8.250 nan 0.000 0.477 7 I N 3.981 124.484 120.570 -0.112 0.000 2.328 7 I HA 0.131 4.286 4.170 -0.024 0.000 0.287 7 I C 0.296 176.398 176.117 -0.025 0.000 1.012 7 I CA -0.454 60.742 61.300 -0.175 0.000 1.195 7 I CB 0.710 38.471 38.000 -0.398 0.000 1.350 7 I HN 0.738 nan 8.210 nan 0.000 0.464 8 S N 4.361 120.088 115.700 0.044 0.000 2.559 8 S HA 0.095 4.551 4.470 -0.024 0.000 0.282 8 S C 1.617 176.344 174.600 0.211 0.000 1.336 8 S CA 0.449 58.731 58.200 0.137 0.000 1.037 8 S CB 0.997 64.331 63.200 0.223 0.000 0.853 8 S HN 0.860 nan 8.310 nan 0.000 0.523 9 G N 3.297 112.224 108.800 0.213 0.000 2.442 9 G HA2 -0.192 3.753 3.960 -0.024 0.000 0.219 9 G HA3 -0.192 3.753 3.960 -0.024 0.000 0.219 9 G C 1.318 176.402 174.900 0.306 0.000 1.141 9 G CA 0.797 46.066 45.100 0.282 0.000 0.763 9 G HN 0.852 nan 8.290 nan 0.000 0.554 10 K N -0.431 120.110 120.400 0.234 0.000 2.211 10 K HA -0.090 4.215 4.320 -0.024 0.000 0.204 10 K C 2.054 178.714 176.600 0.101 0.000 1.047 10 K CA 0.965 57.375 56.287 0.204 0.000 0.935 10 K CB -0.329 32.329 32.500 0.263 0.000 0.728 10 K HN 0.364 nan 8.250 nan 0.000 0.452 11 F N 1.090 120.871 119.950 -0.281 0.000 2.120 11 F HA -0.222 4.289 4.527 -0.026 0.000 0.300 11 F C 1.346 176.773 175.800 -0.621 0.000 1.095 11 F CA 1.522 59.019 58.000 -0.839 0.000 1.249 11 F CB -0.138 38.190 39.000 -1.120 0.000 0.995 11 F HN -0.103 nan 8.300 nan 0.000 0.480 12 F N 0.029 119.994 119.950 0.025 0.000 2.811 12 F HA 0.027 4.539 4.527 -0.026 0.000 0.301 12 F C 1.620 177.389 175.800 -0.053 0.000 1.151 12 F CA 0.033 58.019 58.000 -0.023 0.000 1.412 12 F CB -0.436 38.606 39.000 0.071 0.000 1.113 12 F HN -0.010 nan 8.300 nan 0.000 0.579 13 D N -0.852 119.583 120.400 0.058 0.000 2.844 13 D HA 0.021 4.647 4.640 -0.024 0.000 0.271 13 D C 0.782 177.073 176.300 -0.016 0.000 1.386 13 D CA 0.597 54.626 54.000 0.047 0.000 1.053 13 D CB -0.196 40.648 40.800 0.073 0.000 1.107 13 D HN -0.025 nan 8.370 nan 0.000 0.395 14 E N 1.348 121.532 120.200 -0.028 0.000 2.249 14 E HA 0.104 4.439 4.350 -0.024 0.000 0.280 14 E C -0.306 176.236 176.600 -0.097 0.000 1.016 14 E CA -0.027 56.351 56.400 -0.036 0.000 0.830 14 E CB 1.185 30.891 29.700 0.009 0.000 1.081 14 E HN 0.138 nan 8.360 nan 0.000 0.395 15 D N 2.538 122.886 120.400 -0.087 0.000 2.907 15 D HA -0.206 4.420 4.640 -0.024 0.000 0.226 15 D C 0.627 176.800 176.300 -0.211 0.000 1.141 15 D CA 0.803 54.736 54.000 -0.112 0.000 0.779 15 D CB -1.163 39.588 40.800 -0.082 0.000 1.095 15 D HN 0.666 nan 8.370 nan 0.000 0.430 16 N N -0.480 118.101 118.700 -0.199 0.000 2.081 16 N HA -0.319 4.407 4.740 -0.024 0.000 0.193 16 N C 2.172 177.532 175.510 -0.250 0.000 1.015 16 N CA 3.387 56.292 53.050 -0.242 0.000 0.891 16 N CB -0.358 38.066 38.487 -0.105 0.000 1.076 16 N HN 0.283 nan 8.380 nan 0.000 0.607 17 V N -0.417 119.419 119.914 -0.130 0.000 2.278 17 V HA -0.254 3.851 4.120 -0.024 0.000 0.251 17 V C 1.419 177.451 176.094 -0.104 0.000 1.062 17 V CA 2.247 64.495 62.300 -0.087 0.000 1.038 17 V CB -0.764 31.035 31.823 -0.040 0.000 0.646 17 V HN 0.211 nan 8.190 nan 0.000 0.447 18 D N 0.610 120.942 120.400 -0.113 0.000 2.178 18 D HA -0.114 4.512 4.640 -0.024 0.000 0.201 18 D C 2.120 178.339 176.300 -0.134 0.000 0.980 18 D CA 1.420 55.366 54.000 -0.091 0.000 0.842 18 D CB -0.441 40.319 40.800 -0.068 0.000 0.948 18 D HN 0.555 nan 8.370 nan 0.000 0.472 19 N N 0.344 118.858 118.700 -0.310 0.000 2.106 19 N HA -0.057 4.669 4.740 -0.024 0.000 0.188 19 N C 2.106 177.477 175.510 -0.232 0.000 1.029 19 N CA 0.417 53.145 53.050 -0.536 0.000 0.848 19 N CB -0.408 37.148 38.487 -1.552 0.000 1.007 19 N HN 0.235 nan 8.380 nan 0.000 0.423 20 L N 0.789 121.872 121.223 -0.233 0.000 2.042 20 L HA -0.132 4.193 4.340 -0.024 0.000 0.210 20 L C 2.070 178.993 176.870 0.087 0.000 1.076 20 L CA 0.706 55.584 54.840 0.063 0.000 0.749 20 L CB -0.337 41.749 42.059 0.045 0.000 0.893 20 L HN 0.124 nan 8.230 nan 0.000 0.432 21 I N -0.723 119.864 120.570 0.027 0.000 2.179 21 I HA -0.243 3.912 4.170 -0.024 0.000 0.242 21 I C 2.659 178.807 176.117 0.051 0.000 1.088 21 I CA 1.424 62.746 61.300 0.037 0.000 1.357 21 I CB -1.114 36.895 38.000 0.015 0.000 1.051 21 I HN 0.121 nan 8.210 nan 0.000 0.409 22 V N 1.130 121.075 119.914 0.051 0.000 2.407 22 V HA -0.254 3.852 4.120 -0.024 0.000 0.248 22 V C 2.522 178.665 176.094 0.082 0.000 1.055 22 V CA 1.700 64.038 62.300 0.063 0.000 1.049 22 V CB -0.329 31.537 31.823 0.070 0.000 0.662 22 V HN 0.345 nan 8.190 nan 0.000 0.455 23 L N 1.712 123.012 121.223 0.129 0.000 1.976 23 L HA -0.188 4.138 4.340 -0.024 0.000 0.209 23 L C 2.822 179.729 176.870 0.061 0.000 1.071 23 L CA 2.887 57.784 54.840 0.095 0.000 0.746 23 L CB -1.076 41.060 42.059 0.129 0.000 0.890 23 L HN 0.587 nan 8.230 nan 0.000 0.432 24 R N -0.607 119.939 120.500 0.077 0.000 2.139 24 R HA -0.257 4.069 4.340 -0.024 0.000 0.243 24 R C 2.202 178.534 176.300 0.052 0.000 1.145 24 R CA 1.975 58.115 56.100 0.066 0.000 0.976 24 R CB -0.957 29.389 30.300 0.076 0.000 0.866 24 R HN 0.655 nan 8.270 nan 0.000 0.449 25 Q N 1.355 121.184 119.800 0.049 0.000 2.083 25 Q HA -0.130 4.196 4.340 -0.024 0.000 0.198 25 Q C 2.105 178.124 176.000 0.030 0.000 0.969 25 Q CA 1.955 57.781 55.803 0.039 0.000 0.838 25 Q CB 0.068 28.827 28.738 0.036 0.000 0.900 25 Q HN 0.589 nan 8.270 nan 0.000 0.436 26 S N 0.065 115.781 115.700 0.026 0.000 2.402 26 S HA -0.097 4.359 4.470 -0.024 0.000 0.229 26 S C 1.905 176.505 174.600 0.000 0.000 1.021 26 S CA 0.715 58.919 58.200 0.006 0.000 0.974 26 S CB -0.286 62.913 63.200 -0.002 0.000 0.800 26 S HN 0.354 nan 8.310 nan 0.000 0.484 27 I N 2.605 123.185 120.570 0.016 0.000 2.286 27 I HA -0.071 4.084 4.170 -0.024 0.000 0.248 27 I C 2.591 178.733 176.117 0.041 0.000 1.115 27 I CA 1.572 62.888 61.300 0.027 0.000 1.392 27 I CB -1.180 36.845 38.000 0.042 0.000 1.065 27 I HN 0.404 nan 8.210 nan 0.000 0.418 28 K N 1.594 122.019 120.400 0.041 0.000 2.148 28 K HA -0.191 4.115 4.320 -0.024 0.000 0.204 28 K C 1.976 178.604 176.600 0.047 0.000 1.050 28 K CA 1.511 57.826 56.287 0.046 0.000 0.942 28 K CB -0.274 32.252 32.500 0.043 0.000 0.724 28 K HN 0.352 nan 8.250 nan 0.000 0.446 29 E N -0.189 120.032 120.200 0.035 0.000 2.047 29 E HA -0.126 4.209 4.350 -0.024 0.000 0.191 29 E C 1.734 178.365 176.600 0.051 0.000 0.987 29 E CA 0.900 57.321 56.400 0.035 0.000 0.799 29 E CB 0.000 29.709 29.700 0.014 0.000 0.752 29 E HN 0.193 nan 8.360 nan 0.000 0.449 30 L N 0.740 121.975 121.223 0.020 0.000 2.079 30 L HA -0.157 4.168 4.340 -0.024 0.000 0.210 30 L C 2.512 179.499 176.870 0.195 0.000 1.081 30 L CA 1.834 56.693 54.840 0.031 0.000 0.752 30 L CB -1.513 40.501 42.059 -0.074 0.000 0.896 30 L HN 0.247 nan 8.230 nan 0.000 0.433 31 A N -0.598 122.300 122.820 0.130 0.000 1.930 31 A HA -0.176 4.130 4.320 -0.024 0.000 0.217 31 A C 1.923 179.575 177.584 0.113 0.000 1.175 31 A CA 1.459 53.571 52.037 0.125 0.000 0.627 31 A CB -0.347 18.701 19.000 0.081 0.000 0.815 31 A HN 0.372 nan 8.150 nan 0.000 0.443 32 D N 0.295 120.756 120.400 0.101 0.000 2.178 32 D HA -0.097 4.529 4.640 -0.024 0.000 0.202 32 D C 0.722 177.083 176.300 0.102 0.000 0.974 32 D CA 0.926 54.975 54.000 0.083 0.000 0.841 32 D CB -0.497 40.344 40.800 0.068 0.000 0.953 32 D HN 0.584 nan 8.370 nan 0.000 0.478 33 N N 0.172 118.976 118.700 0.175 0.000 2.389 33 N HA 0.191 4.916 4.740 -0.024 0.000 0.237 33 N C 0.605 176.196 175.510 0.135 0.000 1.148 33 N CA -0.059 53.115 53.050 0.206 0.000 0.854 33 N CB 0.684 39.381 38.487 0.349 0.000 1.115 33 N HN 0.056 nan 8.380 nan 0.000 0.492 34 G N 0.921 109.762 108.800 0.068 0.000 2.249 34 G HA2 -0.302 3.644 3.960 -0.024 0.000 0.273 34 G HA3 -0.302 3.644 3.960 -0.024 0.000 0.273 34 G C -0.278 174.547 174.900 -0.124 0.000 1.036 34 G CA 0.114 45.185 45.100 -0.048 0.000 0.824 34 G HN 0.319 nan 8.290 nan 0.000 0.504 35 F N -0.176 119.796 119.950 0.038 0.000 2.443 35 F HA 0.595 5.107 4.527 -0.025 0.000 0.335 35 F C 1.093 176.934 175.800 0.068 0.000 1.104 35 F CA -0.873 57.162 58.000 0.059 0.000 1.013 35 F CB 1.338 40.375 39.000 0.062 0.000 1.136 35 F HN -0.105 nan 8.300 nan 0.000 0.470 36 R N 2.453 123.125 120.500 0.286 0.000 2.229 36 R HA 0.584 4.910 4.340 -0.024 0.000 0.328 36 R C -1.291 175.241 176.300 0.387 0.000 1.009 36 R CA -0.636 55.596 56.100 0.220 0.000 0.864 36 R CB 1.635 32.020 30.300 0.141 0.000 1.085 36 R HN 0.386 nan 8.270 nan 0.000 0.453 37 V N 2.070 122.176 119.914 0.319 0.000 2.513 37 V HA 0.555 4.660 4.120 -0.024 0.000 0.299 37 V C 0.499 176.870 176.094 0.460 0.000 1.035 37 V CA -0.755 61.749 62.300 0.339 0.000 0.889 37 V CB 1.953 33.886 31.823 0.183 0.000 0.988 37 V HN 0.921 nan 8.190 nan 0.000 0.440 38 G N 4.243 113.295 108.800 0.420 0.000 2.461 38 G HA2 0.770 4.715 3.960 -0.024 0.000 0.323 38 G HA3 0.770 4.715 3.960 -0.024 0.000 0.323 38 G C -1.085 173.921 174.900 0.176 0.000 1.229 38 G CA -0.527 44.820 45.100 0.412 0.000 0.941 38 G HN 0.592 nan 8.290 nan 0.000 0.477 39 I N 1.515 122.174 120.570 0.149 0.000 2.433 39 I HA 0.391 4.546 4.170 -0.024 0.000 0.292 39 I C -0.596 175.511 176.117 -0.017 0.000 1.001 39 I CA -1.097 60.225 61.300 0.036 0.000 1.119 39 I CB 2.411 40.427 38.000 0.027 0.000 1.289 39 I HN 0.051 nan 8.210 nan 0.000 0.438 40 V N 4.060 123.926 119.914 -0.081 0.000 2.409 40 V HA 0.415 4.521 4.120 -0.024 0.000 0.291 40 V C 0.113 176.144 176.094 -0.105 0.000 1.020 40 V CA -0.538 61.680 62.300 -0.137 0.000 0.848 40 V CB 1.845 33.547 31.823 -0.202 0.000 0.990 40 V HN 0.863 nan 8.190 nan 0.000 0.430 41 T N 1.681 116.171 114.554 -0.106 0.000 2.824 41 T HA 0.746 5.082 4.350 -0.024 0.000 0.280 41 T C 0.395 175.038 174.700 -0.095 0.000 0.995 41 T CA -0.295 61.781 62.100 -0.041 0.000 1.009 41 T CB 1.726 70.542 68.868 -0.088 0.000 0.955 41 T HN 0.841 nan 8.240 nan 0.000 0.452 42 G N 0.522 109.320 108.800 -0.004 0.000 2.580 42 G HA2 0.497 4.443 3.960 -0.024 0.000 0.278 42 G HA3 0.497 4.443 3.960 -0.024 0.000 0.278 42 G C 0.944 175.795 174.900 -0.081 0.000 1.212 42 G CA -0.554 44.526 45.100 -0.034 0.000 0.939 42 G HN 1.009 nan 8.290 nan 0.000 0.513 43 G N -1.209 107.554 108.800 -0.061 0.000 2.494 43 G HA2 0.408 4.354 3.960 -0.024 0.000 0.216 43 G HA3 0.408 4.354 3.960 -0.024 0.000 0.216 43 G C 1.240 176.130 174.900 -0.017 0.000 1.140 43 G CA 0.978 46.038 45.100 -0.067 0.000 0.801 43 G HN 1.838 nan 8.290 nan 0.000 0.536 44 G N 0.174 109.003 108.800 0.048 0.000 2.578 44 G HA2 -0.250 3.696 3.960 -0.024 0.000 0.275 44 G HA3 -0.250 3.696 3.960 -0.024 0.000 0.275 44 G C 1.564 176.514 174.900 0.083 0.000 1.271 44 G CA 1.516 46.675 45.100 0.097 0.000 0.941 44 G HN 1.327 nan 8.290 nan 0.000 0.564 45 S N -1.689 114.069 115.700 0.097 0.000 2.399 45 S HA -0.116 4.340 4.470 -0.024 0.000 0.231 45 S C 2.217 176.879 174.600 0.104 0.000 1.022 45 S CA 2.586 60.839 58.200 0.089 0.000 0.983 45 S CB -0.719 62.532 63.200 0.084 0.000 0.803 45 S HN 1.099 nan 8.310 nan 0.000 0.480 46 T N 2.720 117.339 114.554 0.109 0.000 2.708 46 T HA 0.055 4.391 4.350 -0.024 0.000 0.266 46 T C 2.257 177.087 174.700 0.218 0.000 1.037 46 T CA 1.432 63.633 62.100 0.168 0.000 1.146 46 T CB -0.898 68.023 68.868 0.089 0.000 0.865 46 T HN 0.648 nan 8.240 nan 0.000 0.435 47 A N 2.107 124.998 122.820 0.117 0.000 1.851 47 A HA -0.176 4.130 4.320 -0.024 0.000 0.216 47 A C 2.367 180.034 177.584 0.139 0.000 1.195 47 A CA 1.679 53.782 52.037 0.111 0.000 0.622 47 A CB -0.609 18.420 19.000 0.048 0.000 0.831 47 A HN 0.439 nan 8.150 nan 0.000 0.444 48 R N -1.119 119.442 120.500 0.102 0.000 2.105 48 R HA -0.141 4.185 4.340 -0.024 0.000 0.239 48 R C 2.529 178.877 176.300 0.080 0.000 1.135 48 R CA 1.437 57.586 56.100 0.081 0.000 0.967 48 R CB -0.376 29.961 30.300 0.061 0.000 0.861 48 R HN 0.513 nan 8.270 nan 0.000 0.442 49 R N 0.157 120.713 120.500 0.094 0.000 2.073 49 R HA -0.156 4.170 4.340 -0.024 0.000 0.234 49 R C 1.809 178.089 176.300 -0.034 0.000 1.134 49 R CA 1.620 57.732 56.100 0.020 0.000 0.952 49 R CB -0.191 30.113 30.300 0.005 0.000 0.850 49 R HN 0.244 nan 8.270 nan 0.000 0.433 50 Y N 0.529 120.848 120.300 0.032 0.000 2.220 50 Y HA -0.083 4.453 4.550 -0.022 0.000 0.291 50 Y C 2.237 178.163 175.900 0.043 0.000 1.129 50 Y CA 1.203 59.326 58.100 0.038 0.000 1.161 50 Y CB -0.144 38.346 38.460 0.049 0.000 0.997 50 Y HN 0.016 nan 8.280 nan 0.000 0.522 51 I N 0.101 120.783 120.570 0.186 0.000 2.226 51 I HA -0.352 3.803 4.170 -0.024 0.000 0.245 51 I C 2.519 178.681 176.117 0.074 0.000 1.100 51 I CA 1.612 62.986 61.300 0.122 0.000 1.374 51 I CB -0.352 37.706 38.000 0.096 0.000 1.057 51 I HN 0.158 nan 8.210 nan 0.000 0.413 52 K N 1.061 121.490 120.400 0.048 0.000 2.009 52 K HA -0.244 4.062 4.320 -0.024 0.000 0.210 52 K C 2.244 178.845 176.600 0.003 0.000 1.049 52 K CA 1.573 57.871 56.287 0.020 0.000 0.929 52 K CB -0.174 32.329 32.500 0.006 0.000 0.714 52 K HN 0.073 nan 8.250 nan 0.000 0.440 53 L N 1.092 122.300 121.223 -0.025 0.000 2.012 53 L HA -0.149 4.177 4.340 -0.024 0.000 0.210 53 L C 2.318 179.184 176.870 -0.006 0.000 1.073 53 L CA 2.182 56.992 54.840 -0.050 0.000 0.748 53 L CB -0.763 41.211 42.059 -0.141 0.000 0.891 53 L HN 0.322 nan 8.230 nan 0.000 0.431 54 A N -0.870 121.970 122.820 0.034 0.000 1.898 54 A HA -0.220 4.086 4.320 -0.024 0.000 0.216 54 A C 2.501 180.112 177.584 0.046 0.000 1.181 54 A CA 1.564 53.635 52.037 0.056 0.000 0.620 54 A CB -0.601 18.462 19.000 0.105 0.000 0.819 54 A HN 0.461 nan 8.150 nan 0.000 0.442 55 R N 0.053 120.581 120.500 0.046 0.000 2.091 55 R HA -0.168 4.158 4.340 -0.024 0.000 0.238 55 R C 1.832 178.147 176.300 0.024 0.000 1.136 55 R CA 1.837 57.960 56.100 0.039 0.000 0.959 55 R CB -0.302 30.020 30.300 0.037 0.000 0.856 55 R HN 0.648 nan 8.270 nan 0.000 0.437 56 E N 0.243 120.451 120.200 0.014 0.000 2.338 56 E HA -0.145 4.191 4.350 -0.024 0.000 0.197 56 E C 1.499 178.102 176.600 0.004 0.000 1.007 56 E CA 1.246 57.649 56.400 0.006 0.000 0.849 56 E CB -0.012 29.686 29.700 -0.003 0.000 0.774 56 E HN 0.626 nan 8.360 nan 0.000 0.506 57 I N -4.351 116.223 120.570 0.006 0.000 3.904 57 I HA 0.399 4.555 4.170 -0.024 0.000 0.333 57 I C 1.015 177.135 176.117 0.005 0.000 1.361 57 I CA 0.200 61.501 61.300 0.002 0.000 1.116 57 I CB 0.457 38.456 38.000 -0.002 0.000 1.028 57 I HN 0.010 nan 8.210 nan 0.000 0.398 58 G N 2.116 110.924 108.800 0.013 0.000 2.137 58 G HA2 -0.185 3.761 3.960 -0.024 0.000 0.237 58 G HA3 -0.185 3.761 3.960 -0.024 0.000 0.237 58 G C 0.079 174.993 174.900 0.024 0.000 1.002 58 G CA -0.251 44.860 45.100 0.017 0.000 0.702 58 G HN 0.328 nan 8.290 nan 0.000 0.515 59 I N 1.689 122.279 120.570 0.033 0.000 2.648 59 I HA 0.299 4.455 4.170 -0.024 0.000 0.284 59 I C 1.707 177.882 176.117 0.097 0.000 1.153 59 I CA 0.424 61.752 61.300 0.047 0.000 1.426 59 I CB 0.029 38.070 38.000 0.069 0.000 1.381 59 I HN 0.216 nan 8.210 nan 0.000 0.571 60 G N 4.227 113.112 108.800 0.142 0.000 2.630 60 G HA2 -0.027 3.918 3.960 -0.024 0.000 0.236 60 G HA3 -0.027 3.918 3.960 -0.024 0.000 0.236 60 G C 0.885 175.900 174.900 0.191 0.000 1.248 60 G CA -0.204 45.009 45.100 0.188 0.000 0.844 60 G HN 0.787 nan 8.290 nan 0.000 0.588 61 E N 0.814 121.083 120.200 0.116 0.000 2.118 61 E HA -0.139 4.197 4.350 -0.024 0.000 0.195 61 E C 2.616 179.240 176.600 0.040 0.000 0.992 61 E CA 1.937 58.379 56.400 0.071 0.000 0.804 61 E CB -0.262 29.463 29.700 0.041 0.000 0.741 61 E HN 0.506 nan 8.360 nan 0.000 0.458 62 A N -0.668 122.151 122.820 -0.002 0.000 1.898 62 A HA -0.150 4.156 4.320 -0.024 0.000 0.216 62 A C 1.883 179.333 177.584 -0.225 0.000 1.181 62 A CA 1.451 53.391 52.037 -0.163 0.000 0.620 62 A CB -0.812 18.001 19.000 -0.311 0.000 0.819 62 A HN 0.427 nan 8.150 nan 0.000 0.442 63 Y N -0.003 120.327 120.300 0.050 0.000 2.395 63 Y HA 0.032 4.567 4.550 -0.025 0.000 0.293 63 Y C 2.102 178.048 175.900 0.078 0.000 1.123 63 Y CA 0.789 58.931 58.100 0.070 0.000 1.227 63 Y CB -0.324 38.176 38.460 0.067 0.000 1.012 63 Y HN 0.161 nan 8.280 nan 0.000 0.552 64 L N -0.422 120.909 121.223 0.180 0.000 2.027 64 L HA -0.222 4.104 4.340 -0.024 0.000 0.206 64 L C 1.854 178.779 176.870 0.092 0.000 1.074 64 L CA 1.350 56.270 54.840 0.133 0.000 0.745 64 L CB -0.466 41.653 42.059 0.099 0.000 0.898 64 L HN 0.166 nan 8.230 nan 0.000 0.433 65 D N -0.054 120.372 120.400 0.044 0.000 2.144 65 D HA -0.151 4.475 4.640 -0.024 0.000 0.199 65 D C 2.182 178.481 176.300 -0.001 0.000 0.984 65 D CA 0.958 54.962 54.000 0.006 0.000 0.834 65 D CB 0.017 40.800 40.800 -0.029 0.000 0.955 65 D HN 0.084 nan 8.370 nan 0.000 0.465 66 L N 0.573 121.807 121.223 0.019 0.000 2.093 66 L HA -0.067 4.259 4.340 -0.024 0.000 0.208 66 L C 2.395 179.353 176.870 0.148 0.000 1.085 66 L CA 1.066 55.929 54.840 0.038 0.000 0.755 66 L CB -0.885 41.235 42.059 0.102 0.000 0.904 66 L HN 0.083 nan 8.230 nan 0.000 0.435 67 L N -1.376 119.965 121.223 0.196 0.000 2.093 67 L HA -0.127 4.198 4.340 -0.024 0.000 0.208 67 L C 2.451 179.395 176.870 0.124 0.000 1.085 67 L CA 1.204 56.170 54.840 0.209 0.000 0.755 67 L CB -1.109 41.073 42.059 0.204 0.000 0.904 67 L HN 0.381 nan 8.230 nan 0.000 0.435 68 G N 0.260 109.106 108.800 0.077 0.000 2.422 68 G HA2 -0.206 3.739 3.960 -0.024 0.000 0.218 68 G HA3 -0.206 3.739 3.960 -0.024 0.000 0.218 68 G C 1.586 176.470 174.900 -0.026 0.000 1.146 68 G CA 0.590 45.707 45.100 0.029 0.000 0.769 68 G HN 0.274 nan 8.290 nan 0.000 0.547 69 I N -1.064 119.464 120.570 -0.070 0.000 2.202 69 I HA -0.127 4.029 4.170 -0.024 0.000 0.242 69 I C 2.560 178.555 176.117 -0.202 0.000 1.091 69 I CA 0.901 62.087 61.300 -0.190 0.000 1.368 69 I CB -0.248 37.575 38.000 -0.293 0.000 1.058 69 I HN 0.245 nan 8.210 nan 0.000 0.410 70 W N 0.683 121.946 121.300 -0.061 0.000 2.374 70 W HA -0.152 4.492 4.660 -0.028 0.000 0.288 70 W C 2.676 179.124 176.519 -0.119 0.000 1.218 70 W CA 0.927 58.227 57.345 -0.074 0.000 1.245 70 W CB -0.193 29.221 29.460 -0.077 0.000 1.126 70 W HN 0.089 nan 8.180 nan 0.000 0.545 71 A N 0.000 122.861 122.820 0.068 0.000 1.929 71 A HA -0.199 4.106 4.320 -0.024 0.000 0.216 71 A C 2.041 179.572 177.584 -0.088 0.000 1.176 71 A CA 1.996 54.009 52.037 -0.040 0.000 0.628 71 A CB -1.203 17.769 19.000 -0.047 0.000 0.816 71 A HN 0.243 nan 8.150 nan 0.000 0.444 72 S N -0.325 115.309 115.700 -0.109 0.000 2.423 72 S HA -0.116 4.339 4.470 -0.024 0.000 0.231 72 S C 1.935 176.413 174.600 -0.203 0.000 1.014 72 S CA 1.071 59.162 58.200 -0.182 0.000 0.965 72 S CB -0.371 62.721 63.200 -0.180 0.000 0.785 72 S HN 0.583 nan 8.310 nan 0.000 0.495 73 R N -0.000 120.421 120.500 -0.131 0.000 2.115 73 R HA 0.178 4.504 4.340 -0.024 0.000 0.226 73 R C 2.202 178.481 176.300 -0.034 0.000 1.100 73 R CA 0.920 56.948 56.100 -0.119 0.000 0.980 73 R CB -0.475 29.824 30.300 -0.002 0.000 0.875 73 R HN 0.353 nan 8.270 nan 0.000 0.445 74 L N 1.342 122.576 121.223 0.019 0.000 2.046 74 L HA -0.145 4.180 4.340 -0.024 0.000 0.208 74 L C 1.094 177.895 176.870 -0.115 0.000 1.077 74 L CA 1.873 56.730 54.840 0.028 0.000 0.747 74 L CB -0.565 41.482 42.059 -0.020 0.000 0.896 74 L HN 0.140 nan 8.230 nan 0.000 0.432 75 N N -0.807 117.716 118.700 -0.295 0.000 2.244 75 N HA -0.127 4.599 4.740 -0.024 0.000 0.183 75 N C 1.828 177.118 175.510 -0.368 0.000 1.016 75 N CA 0.944 53.649 53.050 -0.575 0.000 0.866 75 N CB -0.196 37.584 38.487 -1.179 0.000 0.980 75 N HN 0.491 nan 8.380 nan 0.000 0.430 76 A N 0.604 123.239 122.820 -0.308 0.000 1.877 76 A HA -0.160 4.145 4.320 -0.024 0.000 0.216 76 A C 1.655 179.028 177.584 -0.353 0.000 1.186 76 A CA 1.180 53.040 52.037 -0.295 0.000 0.620 76 A CB -0.900 17.877 19.000 -0.372 0.000 0.822 76 A HN 0.294 nan 8.150 nan 0.000 0.443 77 Y N -0.723 119.376 120.300 -0.335 0.000 2.224 77 Y HA -0.148 4.385 4.550 -0.028 0.000 0.289 77 Y C 2.220 177.668 175.900 -0.753 0.000 1.146 77 Y CA 1.308 59.004 58.100 -0.673 0.000 1.182 77 Y CB -0.500 37.568 38.460 -0.654 0.000 0.983 77 Y HN 0.353 nan 8.280 nan 0.000 0.524 78 L N -0.790 120.321 121.223 -0.187 0.000 1.994 78 L HA -0.156 4.170 4.340 -0.024 0.000 0.208 78 L C 2.203 179.117 176.870 0.073 0.000 1.071 78 L CA 1.546 56.384 54.840 -0.002 0.000 0.745 78 L CB -0.991 41.120 42.059 0.086 0.000 0.892 78 L HN 0.016 nan 8.230 nan 0.000 0.431 79 V N -0.324 119.642 119.914 0.086 0.000 2.343 79 V HA -0.351 3.755 4.120 -0.024 0.000 0.247 79 V C 2.627 178.767 176.094 0.076 0.000 1.051 79 V CA 2.257 64.636 62.300 0.131 0.000 1.036 79 V CB -0.576 31.327 31.823 0.134 0.000 0.654 79 V HN 0.600 nan 8.190 nan 0.000 0.451 80 M N -0.608 118.979 119.600 -0.022 0.000 2.080 80 M HA -0.211 4.255 4.480 -0.024 0.000 0.260 80 M C 2.140 178.555 176.300 0.192 0.000 1.068 80 M CA 2.202 57.511 55.300 0.015 0.000 1.109 80 M CB -0.295 32.236 32.600 -0.115 0.000 1.342 80 M HN 0.336 nan 8.290 nan 0.000 0.405 81 F N -0.416 119.598 119.950 0.108 0.000 2.333 81 F HA -0.182 4.348 4.527 0.005 0.000 0.300 81 F C 2.582 178.427 175.800 0.075 0.000 1.083 81 F CA 0.713 58.767 58.000 0.090 0.000 1.395 81 F CB -0.362 38.695 39.000 0.094 0.000 1.056 81 F HN 0.402 nan 8.300 nan 0.000 0.529 82 S N -0.166 115.688 115.700 0.256 0.000 2.558 82 S HA 0.081 4.537 4.470 -0.024 0.000 0.217 82 S C 0.942 175.624 174.600 0.136 0.000 0.975 82 S CA 0.102 58.406 58.200 0.174 0.000 0.912 82 S CB -0.367 62.926 63.200 0.155 0.000 0.776 82 S HN 0.420 nan 8.310 nan 0.000 0.526 83 L N 1.223 122.531 121.223 0.142 0.000 3.066 83 L HA 0.330 4.655 4.340 -0.024 0.000 0.265 83 L C 0.193 177.129 176.870 0.110 0.000 1.232 83 L CA -0.434 54.473 54.840 0.111 0.000 1.031 83 L CB -0.060 42.060 42.059 0.101 0.000 1.379 83 L HN 0.241 nan 8.230 nan 0.000 0.563 84 Q N 0.716 120.588 119.800 0.120 0.000 2.354 84 Q HA -0.139 4.186 4.340 -0.024 0.000 0.310 84 Q C 0.250 176.294 176.000 0.074 0.000 1.104 84 Q CA 1.007 56.870 55.803 0.100 0.000 0.968 84 Q CB 0.366 29.152 28.738 0.079 0.000 1.251 84 Q HN 0.260 nan 8.270 nan 0.000 0.411 85 D N -0.582 119.858 120.400 0.067 0.000 2.229 85 D HA -0.257 4.369 4.640 -0.024 0.000 0.162 85 D C 0.586 176.922 176.300 0.061 0.000 1.436 85 D CA 1.779 55.813 54.000 0.057 0.000 1.324 85 D CB -0.878 39.949 40.800 0.045 0.000 1.258 85 D HN 0.462 nan 8.370 nan 0.000 0.477 86 L N -0.589 120.675 121.223 0.068 0.000 2.298 86 L HA 0.406 4.732 4.340 -0.024 0.000 0.209 86 L C 1.230 178.147 176.870 0.078 0.000 1.084 86 L CA 0.830 55.710 54.840 0.065 0.000 0.816 86 L CB 0.014 42.113 42.059 0.066 0.000 0.967 86 L HN 0.180 nan 8.230 nan 0.000 0.460 87 A N -1.237 121.639 122.820 0.094 0.000 2.294 87 A HA 0.322 4.628 4.320 -0.024 0.000 0.330 87 A C -1.303 176.364 177.584 0.138 0.000 1.133 87 A CA -0.301 51.806 52.037 0.116 0.000 0.836 87 A CB 0.300 19.366 19.000 0.111 0.000 1.190 87 A HN 0.149 nan 8.150 nan 0.000 0.492 88 Y N 2.712 123.024 120.300 0.020 0.000 2.393 88 Y HA 0.295 4.836 4.550 -0.016 0.000 0.338 88 Y C 0.409 176.334 175.900 0.041 0.000 1.029 88 Y CA -1.076 57.013 58.100 -0.019 0.000 1.239 88 Y CB 0.626 39.028 38.460 -0.098 0.000 1.170 88 Y HN 0.524 nan 8.280 nan 0.000 0.515 89 M N 8.166 127.545 119.600 -0.368 0.000 3.593 89 M HA 0.052 4.518 4.480 -0.024 0.000 0.204 89 M C -0.616 175.546 176.300 -0.231 0.000 1.569 89 M CA 0.833 56.016 55.300 -0.194 0.000 1.694 89 M CB -1.995 30.574 32.600 -0.052 0.000 1.149 89 M HN 0.681 nan 8.290 nan 0.000 0.552 90 H N -0.445 118.414 119.070 -0.351 0.000 3.123 90 H HA 0.339 4.877 4.556 -0.028 0.000 0.346 90 H C -1.973 173.313 175.328 -0.071 0.000 1.138 90 H CA -0.390 55.545 56.048 -0.187 0.000 1.273 90 H CB 1.906 31.471 29.762 -0.329 0.000 1.926 90 H HN 0.049 nan 8.280 nan 0.000 0.524 91 V N 7.533 127.092 119.914 -0.592 0.000 2.333 91 V HA 0.234 4.340 4.120 -0.024 0.000 0.274 91 V C -1.955 173.840 176.094 -0.498 0.000 1.028 91 V CA -1.365 60.627 62.300 -0.513 0.000 0.851 91 V CB 1.120 32.467 31.823 -0.795 0.000 1.000 91 V HN 0.562 nan 8.190 nan 0.000 0.456 92 P HA 0.154 nan 4.420 nan 0.000 0.271 92 P C -0.318 177.031 177.300 0.082 0.000 1.216 92 P CA -0.095 63.048 63.100 0.072 0.000 0.776 92 P CB 1.004 32.879 31.700 0.292 0.000 0.881 93 Q N 0.550 120.363 119.800 0.021 0.000 2.282 93 Q HA 0.157 4.483 4.340 -0.024 0.000 0.206 93 Q C 0.477 176.414 176.000 -0.104 0.000 0.878 93 Q CA 0.046 55.845 55.803 -0.008 0.000 0.944 93 Q CB 0.382 29.078 28.738 -0.070 0.000 1.100 93 Q HN 0.626 nan 8.270 nan 0.000 0.509 94 S N -1.442 113.983 115.700 -0.457 0.000 2.588 94 S HA 0.243 4.699 4.470 -0.024 0.000 0.269 94 S C 0.093 173.903 174.600 -1.317 0.000 1.157 94 S CA -0.821 56.793 58.200 -0.977 0.000 0.824 94 S CB 1.017 63.983 63.200 -0.391 0.000 1.126 94 S HN 0.080 nan 8.310 nan 0.000 0.464 95 L N 1.465 121.938 121.223 -1.249 0.000 2.046 95 L HA 0.081 4.407 4.340 -0.024 0.000 0.208 95 L C 2.342 179.117 176.870 -0.158 0.000 1.077 95 L CA 2.059 56.568 54.840 -0.552 0.000 0.747 95 L CB -0.925 41.006 42.059 -0.213 0.000 0.896 95 L HN 0.906 nan 8.230 nan 0.000 0.432 96 E N -0.535 119.566 120.200 -0.165 0.000 2.077 96 E HA -0.236 4.100 4.350 -0.024 0.000 0.193 96 E C 2.044 178.637 176.600 -0.012 0.000 0.989 96 E CA 1.495 57.862 56.400 -0.055 0.000 0.800 96 E CB -0.146 29.519 29.700 -0.058 0.000 0.746 96 E HN 0.644 nan 8.360 nan 0.000 0.452 97 E N 0.116 120.295 120.200 -0.036 0.000 2.106 97 E HA -0.166 4.170 4.350 -0.024 0.000 0.192 97 E C 1.860 178.533 176.600 0.121 0.000 0.984 97 E CA 0.581 57.017 56.400 0.060 0.000 0.806 97 E CB -0.144 29.613 29.700 0.095 0.000 0.750 97 E HN 0.203 nan 8.360 nan 0.000 0.458 98 F N 1.592 121.539 119.950 -0.005 0.000 2.134 98 F HA -0.173 4.340 4.527 -0.023 0.000 0.299 98 F C 1.987 177.874 175.800 0.145 0.000 1.097 98 F CA 1.234 59.297 58.000 0.105 0.000 1.264 98 F CB -0.101 38.960 39.000 0.101 0.000 1.001 98 F HN -0.111 nan 8.300 nan 0.000 0.479 99 I N 0.272 120.888 120.570 0.076 0.000 2.226 99 I HA -0.330 3.826 4.170 -0.024 0.000 0.245 99 I C 2.577 178.690 176.117 -0.007 0.000 1.100 99 I CA 1.821 63.143 61.300 0.036 0.000 1.374 99 I CB -0.666 37.387 38.000 0.089 0.000 1.057 99 I HN 0.323 nan 8.210 nan 0.000 0.413 100 Q N 0.912 120.716 119.800 0.006 0.000 2.079 100 Q HA -0.242 4.084 4.340 -0.024 0.000 0.200 100 Q C 1.590 177.602 176.000 0.021 0.000 0.974 100 Q CA 1.917 57.725 55.803 0.008 0.000 0.840 100 Q CB 0.076 28.834 28.738 0.034 0.000 0.898 100 Q HN 0.410 nan 8.270 nan 0.000 0.430 101 D N -0.275 120.137 120.400 0.021 0.000 2.219 101 D HA -0.164 4.461 4.640 -0.024 0.000 0.205 101 D C 1.231 177.483 176.300 -0.079 0.000 0.970 101 D CA 0.668 54.663 54.000 -0.009 0.000 0.851 101 D CB -0.469 40.444 40.800 0.189 0.000 0.943 101 D HN 0.476 nan 8.370 nan 0.000 0.488 102 W N 1.290 122.343 121.300 -0.412 0.000 2.467 102 W HA -0.096 4.551 4.660 -0.022 0.000 0.275 102 W C 1.505 177.900 176.519 -0.206 0.000 1.239 102 W CA 0.687 57.799 57.345 -0.388 0.000 1.266 102 W CB 0.122 29.241 29.460 -0.569 0.000 1.112 102 W HN -0.102 nan 8.180 nan 0.000 0.576 103 S N 0.064 115.698 115.700 -0.110 0.000 2.440 103 S HA -0.226 4.229 4.470 -0.024 0.000 0.238 103 S C 0.919 175.295 174.600 -0.373 0.000 1.010 103 S CA 1.407 59.473 58.200 -0.224 0.000 0.972 103 S CB -0.510 62.549 63.200 -0.235 0.000 0.774 103 S HN 0.384 nan 8.310 nan 0.000 0.501 104 H N 0.361 119.183 119.070 -0.414 0.000 2.559 104 H HA 0.222 4.766 4.556 -0.021 0.000 0.273 104 H C 1.757 176.884 175.328 -0.335 0.000 1.000 104 H CA 0.514 56.313 56.048 -0.415 0.000 1.195 104 H CB -0.379 28.976 29.762 -0.677 0.000 1.368 104 H HN 0.434 nan 8.280 nan 0.000 0.592 105 G N 0.047 108.643 108.800 -0.341 0.000 2.153 105 G HA2 -0.324 3.622 3.960 -0.024 0.000 0.252 105 G HA3 -0.324 3.622 3.960 -0.024 0.000 0.252 105 G C 0.250 174.978 174.900 -0.287 0.000 0.994 105 G CA 0.542 45.429 45.100 -0.354 0.000 0.698 105 G HN 0.421 nan 8.290 nan 0.000 0.521 106 K N -1.209 119.035 120.400 -0.261 0.000 2.331 106 K HA 0.688 4.994 4.320 -0.024 0.000 0.238 106 K C 0.423 176.947 176.600 -0.127 0.000 1.058 106 K CA -1.014 55.201 56.287 -0.120 0.000 0.871 106 K CB 1.982 34.502 32.500 0.033 0.000 1.292 106 K HN 0.006 nan 8.250 nan 0.000 0.470 107 V N 1.940 121.862 119.914 0.012 0.000 2.637 107 V HA 0.094 4.200 4.120 -0.024 0.000 0.296 107 V C -0.260 175.944 176.094 0.183 0.000 1.046 107 V CA -0.200 62.164 62.300 0.106 0.000 1.066 107 V CB 1.035 32.928 31.823 0.117 0.000 0.968 107 V HN 0.342 nan 8.190 nan 0.000 0.483 108 V N 5.408 125.508 119.914 0.311 0.000 2.604 108 V HA 0.510 4.616 4.120 -0.024 0.000 0.305 108 V C -0.306 175.964 176.094 0.293 0.000 1.043 108 V CA -0.575 61.929 62.300 0.340 0.000 0.888 108 V CB 2.057 34.155 31.823 0.458 0.000 0.995 108 V HN 0.594 nan 8.190 nan 0.000 0.429 109 V N 3.320 123.336 119.914 0.170 0.000 2.448 109 V HA 0.723 4.829 4.120 -0.024 0.000 0.295 109 V C 0.003 176.104 176.094 0.011 0.000 1.025 109 V CA -0.256 62.084 62.300 0.065 0.000 0.859 109 V CB 1.782 33.593 31.823 -0.020 0.000 0.988 109 V HN 0.964 nan 8.190 nan 0.000 0.431 110 T N 2.880 117.431 114.554 -0.006 0.000 2.896 110 T HA 0.799 5.135 4.350 -0.024 0.000 0.297 110 T C 0.234 174.823 174.700 -0.185 0.000 1.108 110 T CA 0.346 62.416 62.100 -0.051 0.000 1.004 110 T CB 1.927 70.857 68.868 0.104 0.000 1.159 110 T HN 0.892 nan 8.240 nan 0.000 0.499 111 G N 0.932 109.593 108.800 -0.232 0.000 2.940 111 G HA2 0.680 4.626 3.960 -0.024 0.000 0.164 111 G HA3 0.680 4.626 3.960 -0.024 0.000 0.164 111 G C 0.444 175.096 174.900 -0.414 0.000 1.326 111 G CA -0.236 44.692 45.100 -0.286 0.000 1.020 111 G HN 1.000 nan 8.290 nan 0.000 0.586 112 G N -1.755 106.826 108.800 -0.365 0.000 2.562 112 G HA2 0.441 4.386 3.960 -0.024 0.000 0.275 112 G HA3 0.441 4.386 3.960 -0.024 0.000 0.275 112 G C -0.259 174.481 174.900 -0.267 0.000 1.196 112 G CA -0.211 44.636 45.100 -0.421 0.000 0.908 112 G HN 0.198 nan 8.290 nan 0.000 0.524 113 F N -1.303 118.537 119.950 -0.183 0.000 2.532 113 F HA 0.369 4.881 4.527 -0.026 0.000 0.276 113 F C 1.108 176.812 175.800 -0.160 0.000 0.911 113 F CA 0.035 57.934 58.000 -0.169 0.000 1.196 113 F CB -0.192 38.734 39.000 -0.125 0.000 1.087 113 F HN 0.373 nan 8.300 nan 0.000 0.775 114 Q N 0.729 120.582 119.800 0.089 0.000 2.397 114 Q HA 0.402 4.727 4.340 -0.024 0.000 0.275 114 Q C -2.854 173.123 176.000 -0.038 0.000 1.090 114 Q CA -2.091 53.714 55.803 0.004 0.000 0.809 114 Q CB 2.793 31.544 28.738 0.020 0.000 1.362 114 Q HN -0.130 nan 8.270 nan 0.000 0.431 115 P HA 0.099 nan 4.420 nan 0.000 0.270 115 P C 0.076 177.348 177.300 -0.047 0.000 1.227 115 P CA 1.255 64.317 63.100 -0.063 0.000 0.788 115 P CB 0.396 32.045 31.700 -0.085 0.000 0.926 116 G N -0.710 108.065 108.800 -0.041 0.000 2.162 116 G HA2 -0.203 3.742 3.960 -0.024 0.000 0.260 116 G HA3 -0.203 3.742 3.960 -0.024 0.000 0.260 116 G C -0.053 174.827 174.900 -0.033 0.000 0.976 116 G CA 0.530 45.611 45.100 -0.032 0.000 0.655 116 G HN 0.815 nan 8.290 nan 0.000 0.533 117 Q N -0.747 119.028 119.800 -0.042 0.000 2.553 117 Q HA 0.761 5.086 4.340 -0.024 0.000 0.293 117 Q C -0.198 175.763 176.000 -0.065 0.000 1.038 117 Q CA -0.263 55.510 55.803 -0.049 0.000 0.777 117 Q CB 1.463 30.171 28.738 -0.050 0.000 1.487 117 Q HN 0.850 nan 8.270 nan 0.000 0.426 118 S N -0.821 114.835 115.700 -0.072 0.000 2.718 118 S HA 0.323 4.779 4.470 -0.024 0.000 0.300 118 S C 0.891 175.415 174.600 -0.126 0.000 1.117 118 S CA 0.073 58.223 58.200 -0.083 0.000 1.002 118 S CB 1.226 64.389 63.200 -0.061 0.000 1.092 118 S HN 0.819 nan 8.310 nan 0.000 0.542 119 T N -1.875 112.595 114.554 -0.140 0.000 3.051 119 T HA 0.035 4.370 4.350 -0.024 0.000 0.269 119 T C 1.793 176.386 174.700 -0.177 0.000 1.127 119 T CA 0.783 62.765 62.100 -0.197 0.000 1.107 119 T CB -0.774 67.983 68.868 -0.184 0.000 0.898 119 T HN 0.851 nan 8.240 nan 0.000 0.517 120 A N 1.655 124.401 122.820 -0.124 0.000 1.930 120 A HA 0.376 4.682 4.320 -0.024 0.000 0.217 120 A C 2.794 180.305 177.584 -0.120 0.000 1.175 120 A CA 1.509 53.482 52.037 -0.107 0.000 0.627 120 A CB -1.288 17.668 19.000 -0.073 0.000 0.815 120 A HN 0.699 nan 8.150 nan 0.000 0.443 121 A N -0.497 122.252 122.820 -0.118 0.000 1.898 121 A HA 0.018 4.324 4.320 -0.024 0.000 0.216 121 A C 2.220 179.714 177.584 -0.151 0.000 1.181 121 A CA 1.711 53.682 52.037 -0.109 0.000 0.620 121 A CB -0.947 18.002 19.000 -0.086 0.000 0.819 121 A HN 0.365 nan 8.150 nan 0.000 0.442 122 V N 0.029 119.803 119.914 -0.232 0.000 2.287 122 V HA -0.285 3.821 4.120 -0.024 0.000 0.248 122 V C 3.077 178.970 176.094 -0.336 0.000 1.053 122 V CA 2.024 64.098 62.300 -0.376 0.000 1.027 122 V CB -1.311 30.108 31.823 -0.674 0.000 0.646 122 V HN 0.620 nan 8.190 nan 0.000 0.447 123 A N -0.094 122.557 122.820 -0.282 0.000 1.940 123 A HA -0.178 4.128 4.320 -0.024 0.000 0.219 123 A C 2.408 179.864 177.584 -0.212 0.000 1.176 123 A CA 2.344 54.234 52.037 -0.246 0.000 0.631 123 A CB -0.764 18.128 19.000 -0.180 0.000 0.814 123 A HN 0.599 nan 8.150 nan 0.000 0.446 124 A N -0.405 122.316 122.820 -0.165 0.000 1.873 124 A HA 0.022 4.327 4.320 -0.024 0.000 0.215 124 A C 2.171 179.674 177.584 -0.134 0.000 1.186 124 A CA 1.387 53.348 52.037 -0.128 0.000 0.616 124 A CB -0.598 18.346 19.000 -0.094 0.000 0.823 124 A HN 0.459 nan 8.150 nan 0.000 0.442 125 L N -0.671 120.474 121.223 -0.130 0.000 2.042 125 L HA -0.169 4.157 4.340 -0.024 0.000 0.210 125 L C 2.511 179.275 176.870 -0.176 0.000 1.076 125 L CA 1.104 55.885 54.840 -0.100 0.000 0.749 125 L CB -0.503 41.544 42.059 -0.020 0.000 0.893 125 L HN 0.249 nan 8.230 nan 0.000 0.432 126 V N -0.242 119.480 119.914 -0.320 0.000 2.427 126 V HA -0.242 3.864 4.120 -0.024 0.000 0.248 126 V C 2.637 178.456 176.094 -0.458 0.000 1.051 126 V CA 1.668 63.580 62.300 -0.647 0.000 1.048 126 V CB -0.415 30.841 31.823 -0.946 0.000 0.666 126 V HN 0.471 nan 8.190 nan 0.000 0.456 127 A N -0.585 122.057 122.820 -0.296 0.000 1.930 127 A HA -0.242 4.063 4.320 -0.024 0.000 0.217 127 A C 2.257 179.750 177.584 -0.152 0.000 1.175 127 A CA 1.867 53.781 52.037 -0.205 0.000 0.627 127 A CB -0.418 18.499 19.000 -0.139 0.000 0.815 127 A HN 0.628 nan 8.150 nan 0.000 0.443 128 E N -0.096 120.027 120.200 -0.128 0.000 2.072 128 E HA -0.077 4.259 4.350 -0.024 0.000 0.191 128 E C 2.093 178.654 176.600 -0.066 0.000 0.985 128 E CA 0.948 57.300 56.400 -0.079 0.000 0.801 128 E CB -0.249 29.414 29.700 -0.062 0.000 0.750 128 E HN 0.504 nan 8.360 nan 0.000 0.452 129 A N 0.798 123.573 122.820 -0.076 0.000 1.969 129 A HA -0.135 4.171 4.320 -0.024 0.000 0.218 129 A C 2.202 179.768 177.584 -0.030 0.000 1.169 129 A CA 1.707 53.737 52.037 -0.012 0.000 0.635 129 A CB -0.436 18.604 19.000 0.066 0.000 0.810 129 A HN 0.382 nan 8.150 nan 0.000 0.445 130 S N -1.546 114.062 115.700 -0.153 0.000 2.634 130 S HA 0.250 4.706 4.470 -0.024 0.000 0.221 130 S C 0.571 175.109 174.600 -0.103 0.000 0.952 130 S CA 0.690 58.676 58.200 -0.357 0.000 0.930 130 S CB -0.439 62.187 63.200 -0.957 0.000 0.780 130 S HN 0.820 nan 8.310 nan 0.000 0.498 131 S N 0.400 116.077 115.700 -0.039 0.000 3.635 131 S HA -0.150 4.306 4.470 -0.024 0.000 0.328 131 S C 0.128 174.743 174.600 0.025 0.000 1.135 131 S CA 0.656 58.867 58.200 0.017 0.000 0.942 131 S CB -2.378 60.865 63.200 0.071 0.000 0.930 131 S HN 0.675 nan 8.310 nan 0.000 0.512 132 S N 0.947 116.635 115.700 -0.020 0.000 2.474 132 S HA 0.229 4.685 4.470 -0.024 0.000 0.276 132 S C 1.267 175.871 174.600 0.007 0.000 1.227 132 S CA -0.703 57.501 58.200 0.006 0.000 1.050 132 S CB 1.081 64.257 63.200 -0.041 0.000 0.939 132 S HN 0.418 nan 8.310 nan 0.000 0.490 133 K N 1.502 121.922 120.400 0.034 0.000 2.365 133 K HA 0.049 4.354 4.320 -0.024 0.000 0.197 133 K C 0.101 176.716 176.600 0.024 0.000 1.042 133 K CA 0.662 56.965 56.287 0.026 0.000 0.987 133 K CB 0.244 32.766 32.500 0.037 0.000 0.779 133 K HN 0.417 nan 8.250 nan 0.000 0.484 134 T N 1.339 115.914 114.554 0.035 0.000 2.848 134 T HA 0.390 4.726 4.350 -0.024 0.000 0.285 134 T C -1.444 173.258 174.700 0.003 0.000 0.995 134 T CA -0.715 61.401 62.100 0.026 0.000 0.970 134 T CB 1.820 70.720 68.868 0.054 0.000 0.976 134 T HN -0.083 nan 8.240 nan 0.000 0.441 135 L N 4.447 125.659 121.223 -0.018 0.000 2.343 135 L HA 0.704 5.030 4.340 -0.024 0.000 0.278 135 L C -1.126 175.720 176.870 -0.040 0.000 0.996 135 L CA -0.581 54.235 54.840 -0.040 0.000 0.831 135 L CB 1.230 43.255 42.059 -0.058 0.000 1.232 135 L HN 0.446 nan 8.230 nan 0.000 0.413 136 V N 6.017 125.904 119.914 -0.044 0.000 2.383 136 V HA 0.424 4.530 4.120 -0.024 0.000 0.275 136 V C -0.146 175.915 176.094 -0.055 0.000 1.036 136 V CA -0.593 61.678 62.300 -0.049 0.000 0.889 136 V CB 1.528 33.319 31.823 -0.053 0.000 0.985 136 V HN 0.530 nan 8.190 nan 0.000 0.459 137 V N 4.797 124.681 119.914 -0.051 0.000 2.328 137 V HA 0.613 4.719 4.120 -0.024 0.000 0.278 137 V C 0.536 176.613 176.094 -0.028 0.000 1.021 137 V CA -0.503 61.771 62.300 -0.044 0.000 0.838 137 V CB 1.392 33.189 31.823 -0.044 0.000 0.999 137 V HN 0.944 nan 8.190 nan 0.000 0.447 138 A N 4.539 127.354 122.820 -0.008 0.000 2.260 138 A HA 0.760 5.066 4.320 -0.024 0.000 0.312 138 A C 0.465 178.152 177.584 0.171 0.000 1.321 138 A CA -0.190 51.882 52.037 0.058 0.000 0.928 138 A CB 0.315 19.346 19.000 0.052 0.000 1.158 138 A HN 0.895 nan 8.150 nan 0.000 0.542 139 T N -0.944 113.650 114.554 0.067 0.000 2.858 139 T HA 0.388 4.724 4.350 -0.024 0.000 0.285 139 T C 0.286 174.747 174.700 -0.398 0.000 1.052 139 T CA -0.406 61.716 62.100 0.038 0.000 1.009 139 T CB 1.039 69.906 68.868 -0.000 0.000 1.241 139 T HN 0.617 nan 8.240 nan 0.000 0.542 140 N N -0.216 118.278 118.700 -0.342 0.000 2.484 140 N HA 0.396 5.121 4.740 -0.024 0.000 0.245 140 N C -0.682 174.678 175.510 -0.249 0.000 1.184 140 N CA -0.614 52.119 53.050 -0.527 0.000 0.884 140 N CB 0.116 38.495 38.487 -0.179 0.000 1.182 140 N HN 0.282 nan 8.380 nan 0.000 0.493 141 V N 0.366 120.161 119.914 -0.198 0.000 2.888 141 V HA 0.086 4.192 4.120 -0.024 0.000 0.309 141 V C -0.123 175.915 176.094 -0.094 0.000 1.114 141 V CA -0.784 61.470 62.300 -0.078 0.000 0.940 141 V CB 2.078 33.897 31.823 -0.007 0.000 1.021 141 V HN 0.052 nan 8.190 nan 0.000 0.426 142 D N 2.257 122.634 120.400 -0.037 0.000 2.263 142 D HA 0.210 4.836 4.640 -0.024 0.000 0.208 142 D C 1.001 177.204 176.300 -0.162 0.000 0.971 142 D CA 2.011 55.969 54.000 -0.070 0.000 0.867 142 D CB 0.341 41.146 40.800 0.009 0.000 0.929 142 D HN 0.906 nan 8.370 nan 0.000 0.492 143 G N -1.760 106.891 108.800 -0.248 0.000 2.534 143 G HA2 0.169 4.115 3.960 -0.024 0.000 0.142 143 G HA3 0.169 4.115 3.960 -0.024 0.000 0.142 143 G C -1.576 173.041 174.900 -0.472 0.000 1.178 143 G CA -0.320 44.581 45.100 -0.331 0.000 1.037 143 G HN -0.017 nan 8.290 nan 0.000 0.474 144 V N 1.026 120.632 119.914 -0.513 0.000 2.513 144 V HA 0.743 4.849 4.120 -0.024 0.000 0.299 144 V C -0.980 174.778 176.094 -0.560 0.000 1.035 144 V CA -0.537 61.513 62.300 -0.417 0.000 0.889 144 V CB 1.122 32.824 31.823 -0.202 0.000 0.988 144 V HN 0.580 nan 8.190 nan 0.000 0.440 145 Y N 1.290 121.578 120.300 -0.020 0.000 2.587 145 Y HA 0.326 4.861 4.550 -0.024 0.000 0.337 145 Y C 1.482 177.372 175.900 -0.016 0.000 1.065 145 Y CA -1.075 57.014 58.100 -0.018 0.000 1.126 145 Y CB 1.248 39.703 38.460 -0.008 0.000 1.279 145 Y HN 0.779 nan 8.280 nan 0.000 0.489 146 E N 0.467 120.756 120.200 0.148 0.000 2.153 146 E HA -0.074 4.262 4.350 -0.024 0.000 0.194 146 E C -0.534 176.095 176.600 0.049 0.000 0.988 146 E CA 1.150 57.584 56.400 0.057 0.000 0.811 146 E CB 0.103 29.813 29.700 0.017 0.000 0.746 146 E HN 0.249 nan 8.360 nan 0.000 0.466 147 K N 1.938 122.388 120.400 0.084 0.000 2.501 147 K HA 0.163 4.468 4.320 -0.024 0.000 0.252 147 K C -1.574 175.109 176.600 0.139 0.000 0.934 147 K CA -0.664 55.675 56.287 0.087 0.000 0.797 147 K CB 1.696 34.194 32.500 -0.003 0.000 1.270 147 K HN 0.153 nan 8.250 nan 0.000 0.431 148 D N 2.178 122.667 120.400 0.148 0.000 2.450 148 D HA 0.015 4.641 4.640 -0.024 0.000 0.247 148 D C -1.239 175.075 176.300 0.024 0.000 1.162 148 D CA -1.017 53.052 54.000 0.116 0.000 0.879 148 D CB 0.799 41.661 40.800 0.103 0.000 1.163 148 D HN 0.177 nan 8.370 nan 0.000 0.472 149 P HA -0.159 nan 4.420 nan 0.000 0.234 149 P C 0.701 177.947 177.300 -0.089 0.000 1.162 149 P CA 0.493 63.482 63.100 -0.186 0.000 0.759 149 P CB 0.200 31.650 31.700 -0.418 0.000 0.813 150 R N -0.014 120.459 120.500 -0.045 0.000 2.432 150 R HA 0.314 4.640 4.340 -0.024 0.000 0.260 150 R C 1.281 177.546 176.300 -0.058 0.000 0.935 150 R CA 0.160 56.234 56.100 -0.043 0.000 1.080 150 R CB -0.568 29.717 30.300 -0.025 0.000 1.155 150 R HN 0.173 nan 8.270 nan 0.000 0.531 151 I N -1.098 119.433 120.570 -0.065 0.000 4.620 151 I HA 0.258 4.414 4.170 -0.024 0.000 0.347 151 I C -1.076 174.812 176.117 -0.382 0.000 1.302 151 I CA -0.222 60.963 61.300 -0.191 0.000 1.277 151 I CB 0.594 38.503 38.000 -0.151 0.000 1.566 151 I HN -0.096 nan 8.210 nan 0.000 0.547 159 P HA -0.065 nan 4.420 nan 0.000 0.216 159 P C 0.067 177.035 177.300 -0.554 0.000 1.153 159 P CA 1.511 64.410 63.100 -0.335 0.000 0.848 159 P CB 0.594 32.136 31.700 -0.265 0.000 0.787 160 H N -0.509 118.540 119.070 -0.035 0.000 2.768 160 H HA 0.605 5.147 4.556 -0.024 0.000 0.371 160 H C 0.233 175.543 175.328 -0.030 0.000 1.151 160 H CA -0.686 55.344 56.048 -0.030 0.000 1.165 160 H CB 2.481 32.231 29.762 -0.021 0.000 1.722 160 H HN 0.018 nan 8.280 nan 0.000 0.543 161 L N -1.017 120.258 121.223 0.087 0.000 2.963 161 L HA 0.745 5.071 4.340 -0.024 0.000 0.273 161 L C -0.693 176.194 176.870 0.028 0.000 1.078 161 L CA -1.040 53.823 54.840 0.037 0.000 0.970 161 L CB 2.163 44.223 42.059 0.002 0.000 1.564 161 L HN 0.679 nan 8.230 nan 0.000 0.381 162 T N -4.196 110.365 114.554 0.011 0.000 2.907 162 T HA 0.431 4.766 4.350 -0.024 0.000 0.290 162 T C 0.923 175.622 174.700 -0.003 0.000 1.066 162 T CA 0.134 62.237 62.100 0.005 0.000 1.012 162 T CB 1.587 70.457 68.868 0.003 0.000 1.184 162 T HN 0.992 nan 8.240 nan 0.000 0.522 163 T N -0.429 114.122 114.554 -0.005 0.000 2.652 163 T HA -0.205 4.131 4.350 -0.024 0.000 0.267 163 T C 1.765 176.460 174.700 -0.008 0.000 1.039 163 T CA 1.538 63.632 62.100 -0.009 0.000 1.153 163 T CB -0.874 67.988 68.868 -0.011 0.000 0.863 163 T HN 0.696 nan 8.240 nan 0.000 0.428 164 Q N 0.633 120.429 119.800 -0.006 0.000 2.224 164 Q HA -0.082 4.244 4.340 -0.024 0.000 0.203 164 Q C 2.008 178.006 176.000 -0.004 0.000 0.970 164 Q CA 1.275 57.075 55.803 -0.005 0.000 0.865 164 Q CB -0.245 28.490 28.738 -0.005 0.000 0.922 164 Q HN 0.483 nan 8.270 nan 0.000 0.445 165 D N 0.251 120.649 120.400 -0.003 0.000 2.310 165 D HA -0.085 4.541 4.640 -0.024 0.000 0.212 165 D C 1.330 177.628 176.300 -0.004 0.000 0.965 165 D CA 0.442 54.440 54.000 -0.002 0.000 0.879 165 D CB 0.239 41.039 40.800 -0.000 0.000 0.921 165 D HN 0.107 nan 8.370 nan 0.000 0.510 166 L N -0.094 121.125 121.223 -0.006 0.000 2.354 166 L HA 0.181 4.506 4.340 -0.024 0.000 0.212 166 L C 0.910 177.776 176.870 -0.006 0.000 1.091 166 L CA 0.572 55.407 54.840 -0.008 0.000 0.828 166 L CB 0.124 42.175 42.059 -0.013 0.000 0.973 166 L HN -0.186 nan 8.230 nan 0.000 0.461 184 L N 2.441 123.649 121.223 -0.024 0.000 2.356 184 L HA 0.407 4.732 4.340 -0.024 0.000 0.277 184 L C -1.183 175.671 176.870 -0.027 0.000 0.996 184 L CA -0.732 54.090 54.840 -0.030 0.000 0.822 184 L CB 1.746 43.786 42.059 -0.031 0.000 1.256 184 L HN 0.391 nan 8.230 nan 0.000 0.413 185 D N 3.944 124.325 120.400 -0.032 0.000 2.423 185 D HA 0.235 4.860 4.640 -0.024 0.000 0.255 185 D C -2.024 174.260 176.300 -0.027 0.000 1.174 185 D CA -1.493 52.490 54.000 -0.028 0.000 1.008 185 D CB 1.228 42.008 40.800 -0.033 0.000 1.101 185 D HN 0.194 nan 8.370 nan 0.000 0.516 186 P HA -0.219 nan 4.420 nan 0.000 0.213 186 P C 1.938 179.224 177.300 -0.024 0.000 1.170 186 P CA 0.828 63.915 63.100 -0.021 0.000 0.902 186 P CB 0.025 31.715 31.700 -0.017 0.000 0.789 187 L N 0.106 121.313 121.223 -0.027 0.000 2.013 187 L HA -0.170 4.155 4.340 -0.024 0.000 0.212 187 L C 2.597 179.445 176.870 -0.036 0.000 1.073 187 L CA 2.283 57.105 54.840 -0.030 0.000 0.753 187 L CB -1.720 40.320 42.059 -0.031 0.000 0.890 187 L HN -0.028 nan 8.230 nan 0.000 0.432 188 A N -0.226 122.568 122.820 -0.043 0.000 1.865 188 A HA -0.234 4.071 4.320 -0.024 0.000 0.217 188 A C 2.274 179.833 177.584 -0.041 0.000 1.191 188 A CA 2.341 54.348 52.037 -0.050 0.000 0.623 188 A CB -0.962 18.004 19.000 -0.055 0.000 0.826 188 A HN 0.541 nan 8.150 nan 0.000 0.444 189 I N -0.511 120.039 120.570 -0.033 0.000 2.179 189 I HA -0.283 3.873 4.170 -0.024 0.000 0.242 189 I C 2.580 178.682 176.117 -0.025 0.000 1.088 189 I CA 1.930 63.213 61.300 -0.027 0.000 1.357 189 I CB -0.350 37.636 38.000 -0.022 0.000 1.051 189 I HN 0.410 nan 8.210 nan 0.000 0.409 190 K N 1.347 121.733 120.400 -0.024 0.000 2.026 190 K HA -0.198 4.108 4.320 -0.024 0.000 0.208 190 K C 2.168 178.754 176.600 -0.024 0.000 1.048 190 K CA 1.544 57.818 56.287 -0.021 0.000 0.929 190 K CB 0.059 32.548 32.500 -0.019 0.000 0.713 190 K HN 0.172 nan 8.250 nan 0.000 0.439 191 I N 1.755 122.307 120.570 -0.030 0.000 2.202 191 I HA -0.209 3.947 4.170 -0.024 0.000 0.242 191 I C 2.605 178.702 176.117 -0.034 0.000 1.091 191 I CA 1.131 62.412 61.300 -0.033 0.000 1.368 191 I CB -1.355 36.619 38.000 -0.043 0.000 1.058 191 I HN 0.173 nan 8.210 nan 0.000 0.410 192 V N -0.899 118.994 119.914 -0.036 0.000 2.490 192 V HA -0.193 3.913 4.120 -0.024 0.000 0.250 192 V C 2.134 178.214 176.094 -0.024 0.000 1.061 192 V CA 1.539 63.819 62.300 -0.033 0.000 1.064 192 V CB -0.909 30.893 31.823 -0.035 0.000 0.670 192 V HN 0.367 nan 8.190 nan 0.000 0.461 193 E N 1.258 121.445 120.200 -0.021 0.000 2.046 193 E HA -0.173 4.163 4.350 -0.024 0.000 0.190 193 E C 2.437 179.028 176.600 -0.014 0.000 0.982 193 E CA 1.461 57.851 56.400 -0.016 0.000 0.800 193 E CB -0.228 29.463 29.700 -0.015 0.000 0.756 193 E HN 0.802 nan 8.360 nan 0.000 0.449 194 R N 0.067 120.557 120.500 -0.016 0.000 2.235 194 R HA 0.071 4.397 4.340 -0.024 0.000 0.213 194 R C 1.293 177.585 176.300 -0.013 0.000 1.059 194 R CA 1.217 57.308 56.100 -0.013 0.000 0.997 194 R CB 0.125 30.417 30.300 -0.014 0.000 0.884 194 R HN -0.116 nan 8.270 nan 0.000 0.462 195 S N 0.122 115.812 115.700 -0.016 0.000 2.629 195 S HA 0.207 4.662 4.470 -0.024 0.000 0.236 195 S C -0.675 173.918 174.600 -0.012 0.000 1.010 195 S CA -0.542 57.649 58.200 -0.015 0.000 0.981 195 S CB 0.479 63.667 63.200 -0.021 0.000 0.919 195 S HN 0.294 nan 8.310 nan 0.000 0.514 196 K N 1.459 121.852 120.400 -0.012 0.000 3.689 196 K HA -0.171 4.135 4.320 -0.024 0.000 0.276 196 K C -0.972 175.624 176.600 -0.007 0.000 0.932 196 K CA 0.491 56.773 56.287 -0.008 0.000 0.758 196 K CB -1.592 30.905 32.500 -0.005 0.000 1.500 196 K HN 0.433 nan 8.250 nan 0.000 0.448 197 I N 1.554 122.117 120.570 -0.013 0.000 2.339 197 I HA 0.168 4.323 4.170 -0.024 0.000 0.290 197 I C 0.892 177.003 176.117 -0.010 0.000 0.994 197 I CA -0.740 60.552 61.300 -0.013 0.000 1.191 197 I CB 1.251 39.234 38.000 -0.028 0.000 1.343 197 I HN 0.229 nan 8.210 nan 0.000 0.458 198 R N 6.479 126.979 120.500 -0.001 0.000 2.491 198 R HA 0.449 4.775 4.340 -0.024 0.000 0.283 198 R C -1.544 174.752 176.300 -0.007 0.000 1.072 198 R CA -0.232 55.870 56.100 0.003 0.000 1.048 198 R CB 0.954 31.265 30.300 0.018 0.000 0.983 198 R HN 0.425 nan 8.270 nan 0.000 0.450 199 V N 6.634 126.540 119.914 -0.013 0.000 2.448 199 V HA 0.376 4.482 4.120 -0.024 0.000 0.295 199 V C 0.085 176.161 176.094 -0.030 0.000 1.025 199 V CA -0.701 61.584 62.300 -0.026 0.000 0.859 199 V CB 1.541 33.344 31.823 -0.034 0.000 0.988 199 V HN 0.715 nan 8.190 nan 0.000 0.431 200 I N 5.199 125.747 120.570 -0.036 0.000 2.355 200 I HA 0.407 4.562 4.170 -0.024 0.000 0.288 200 I C -0.426 175.655 176.117 -0.061 0.000 0.999 200 I CA -0.726 60.545 61.300 -0.048 0.000 1.163 200 I CB 1.877 39.853 38.000 -0.040 0.000 1.316 200 I HN 0.288 nan 8.210 nan 0.000 0.454 201 V N 7.752 127.619 119.914 -0.078 0.000 2.465 201 V HA 0.553 4.659 4.120 -0.024 0.000 0.279 201 V C 0.147 176.181 176.094 -0.099 0.000 1.045 201 V CA -0.277 61.972 62.300 -0.086 0.000 0.938 201 V CB 1.202 32.965 31.823 -0.100 0.000 0.986 201 V HN 0.847 nan 8.190 nan 0.000 0.467 202 M N 2.683 122.231 119.600 -0.087 0.000 3.008 202 M HA 0.562 5.028 4.480 -0.024 0.000 0.271 202 M C -0.983 175.258 176.300 -0.099 0.000 1.265 202 M CA -0.646 54.599 55.300 -0.091 0.000 0.817 202 M CB 1.424 33.981 32.600 -0.071 0.000 1.638 202 M HN 0.220 nan 8.290 nan 0.000 0.479 203 N N 0.778 119.411 118.700 -0.113 0.000 2.419 203 N HA 0.220 4.945 4.740 -0.024 0.000 0.264 203 N C -0.012 175.432 175.510 -0.110 0.000 1.031 203 N CA -0.179 52.755 53.050 -0.192 0.000 0.951 203 N CB 0.716 39.104 38.487 -0.164 0.000 1.101 203 N HN 0.857 nan 8.380 nan 0.000 0.488 204 Y N 3.295 123.609 120.300 0.022 0.000 2.384 204 Y HA -0.041 4.496 4.550 -0.022 0.000 0.289 204 Y C 1.745 177.688 175.900 0.072 0.000 1.152 204 Y CA 0.825 58.953 58.100 0.048 0.000 1.258 204 Y CB -0.471 38.060 38.460 0.119 0.000 0.979 204 Y HN 0.437 nan 8.280 nan 0.000 0.549 205 R N 1.035 121.663 120.500 0.213 0.000 2.152 205 R HA -0.065 4.261 4.340 -0.024 0.000 0.232 205 R C 1.413 177.769 176.300 0.093 0.000 1.117 205 R CA 1.491 57.694 56.100 0.172 0.000 0.981 205 R CB -0.237 30.096 30.300 0.055 0.000 0.870 205 R HN 0.401 nan 8.270 nan 0.000 0.451 206 K N 0.765 121.195 120.400 0.050 0.000 2.476 206 K HA 0.109 4.415 4.320 -0.024 0.000 0.196 206 K C 1.283 177.902 176.600 0.030 0.000 1.025 206 K CA -0.046 56.256 56.287 0.025 0.000 1.138 206 K CB 0.248 32.744 32.500 -0.007 0.000 0.860 206 K HN 0.149 nan 8.250 nan 0.000 0.515 207 L N 1.422 122.685 121.223 0.066 0.000 2.349 207 L HA -0.215 4.111 4.340 -0.024 0.000 0.220 207 L C 1.498 178.382 176.870 0.024 0.000 1.130 207 L CA 1.096 55.964 54.840 0.046 0.000 0.791 207 L CB -0.618 41.489 42.059 0.081 0.000 0.918 207 L HN 0.421 nan 8.230 nan 0.000 0.444 208 N N 0.208 118.927 118.700 0.031 0.000 2.520 208 N HA -0.186 4.540 4.740 -0.024 0.000 0.185 208 N C 1.094 176.607 175.510 0.005 0.000 1.068 208 N CA 0.845 53.907 53.050 0.020 0.000 0.911 208 N CB -0.093 38.409 38.487 0.024 0.000 0.961 208 N HN 0.226 nan 8.380 nan 0.000 0.446 209 R N -0.205 120.293 120.500 -0.003 0.000 2.727 209 R HA 0.384 4.710 4.340 -0.024 0.000 0.410 209 R C 0.394 176.675 176.300 -0.031 0.000 1.101 209 R CA -0.195 55.898 56.100 -0.012 0.000 1.045 209 R CB 0.086 30.381 30.300 -0.007 0.000 1.380 209 R HN 0.230 nan 8.270 nan 0.000 0.587 210 I N 0.303 120.843 120.570 -0.049 0.000 2.361 210 I HA -0.282 3.874 4.170 -0.024 0.000 0.251 210 I C 2.025 178.071 176.117 -0.118 0.000 1.133 210 I CA 1.546 62.794 61.300 -0.087 0.000 1.413 210 I CB -0.097 37.833 38.000 -0.117 0.000 1.073 210 I HN 0.308 nan 8.210 nan 0.000 0.424 211 I N 0.695 121.202 120.570 -0.106 0.000 2.286 211 I HA -0.290 3.865 4.170 -0.024 0.000 0.248 211 I C 2.055 178.156 176.117 -0.027 0.000 1.115 211 I CA 1.407 62.654 61.300 -0.089 0.000 1.392 211 I CB -0.440 37.543 38.000 -0.028 0.000 1.065 211 I HN 0.282 nan 8.210 nan 0.000 0.418 212 D N 0.838 121.228 120.400 -0.017 0.000 2.123 212 D HA -0.106 4.519 4.640 -0.024 0.000 0.200 212 D C 2.310 178.605 176.300 -0.007 0.000 0.976 212 D CA 1.055 55.055 54.000 -0.000 0.000 0.831 212 D CB -0.002 40.798 40.800 0.000 0.000 0.974 212 D HN 0.203 nan 8.370 nan 0.000 0.469 213 I N 1.329 121.883 120.570 -0.026 0.000 2.194 213 I HA -0.238 3.918 4.170 -0.024 0.000 0.246 213 I C 2.506 178.610 176.117 -0.022 0.000 1.093 213 I CA 0.926 62.207 61.300 -0.031 0.000 1.355 213 I CB -0.862 37.109 38.000 -0.047 0.000 1.046 213 I HN 0.056 nan 8.210 nan 0.000 0.413 214 L N 0.022 121.228 121.223 -0.028 0.000 2.217 214 L HA -0.154 4.171 4.340 -0.024 0.000 0.211 214 L C 2.343 179.244 176.870 0.051 0.000 1.107 214 L CA 1.057 55.899 54.840 0.004 0.000 0.783 214 L CB -0.402 41.639 42.059 -0.030 0.000 0.919 214 L HN 0.213 nan 8.230 nan 0.000 0.442 215 K N -0.331 120.097 120.400 0.047 0.000 2.314 215 K HA 0.137 4.443 4.320 -0.024 0.000 0.198 215 K C 1.215 177.844 176.600 0.049 0.000 1.045 215 K CA 0.697 57.019 56.287 0.059 0.000 0.988 215 K CB 0.398 32.931 32.500 0.055 0.000 0.783 215 K HN 0.358 nan 8.250 nan 0.000 0.484 216 G N 2.127 110.947 108.800 0.034 0.000 2.148 216 G HA2 -0.212 3.734 3.960 -0.024 0.000 0.203 216 G HA3 -0.212 3.734 3.960 -0.024 0.000 0.203 216 G C -0.344 174.568 174.900 0.020 0.000 0.993 216 G CA -0.311 44.808 45.100 0.032 0.000 0.661 216 G HN 0.345 nan 8.290 nan 0.000 0.518 217 E N 0.441 120.650 120.200 0.014 0.000 2.427 217 E HA 0.503 4.839 4.350 -0.024 0.000 0.259 217 E C -0.002 176.598 176.600 -0.000 0.000 1.267 217 E CA -0.096 56.310 56.400 0.010 0.000 1.425 217 E CB 0.671 30.380 29.700 0.016 0.000 1.482 217 E HN 0.415 nan 8.360 nan 0.000 0.460 218 E N -0.492 119.701 120.200 -0.011 0.000 2.381 218 E HA 0.048 4.383 4.350 -0.024 0.000 0.281 218 E C -1.432 175.147 176.600 -0.035 0.000 1.151 218 E CA -0.500 55.889 56.400 -0.018 0.000 0.904 218 E CB 0.905 30.594 29.700 -0.018 0.000 1.234 218 E HN -0.021 nan 8.360 nan 0.000 0.427 219 V N 3.044 122.937 119.914 -0.035 0.000 2.584 219 V HA 0.431 4.536 4.120 -0.024 0.000 0.303 219 V C 0.191 176.239 176.094 -0.078 0.000 1.035 219 V CA 1.551 63.820 62.300 -0.051 0.000 1.172 219 V CB -0.318 31.485 31.823 -0.033 0.000 0.896 219 V HN 0.759 nan 8.190 nan 0.000 0.486 220 S N 3.422 119.054 115.700 -0.113 0.000 2.622 220 S HA 0.440 4.896 4.470 -0.024 0.000 0.275 220 S C -1.052 173.437 174.600 -0.186 0.000 1.112 220 S CA -0.849 57.270 58.200 -0.135 0.000 0.837 220 S CB 1.605 64.742 63.200 -0.105 0.000 1.082 220 S HN 0.536 nan 8.310 nan 0.000 0.456 221 S N 1.347 116.935 115.700 -0.187 0.000 2.498 221 S HA 0.605 5.061 4.470 -0.024 0.000 0.317 221 S C -0.540 173.969 174.600 -0.153 0.000 1.090 221 S CA -0.672 57.406 58.200 -0.204 0.000 1.089 221 S CB 0.445 63.520 63.200 -0.210 0.000 0.997 221 S HN 0.621 nan 8.310 nan 0.000 0.470 222 I N 4.024 124.499 120.570 -0.159 0.000 2.312 222 I HA 0.381 4.537 4.170 -0.024 0.000 0.290 222 I C -0.381 175.732 176.117 -0.008 0.000 1.008 222 I CA -0.455 60.809 61.300 -0.059 0.000 1.226 222 I CB 0.876 38.878 38.000 0.003 0.000 1.371 222 I HN 0.444 nan 8.210 nan 0.000 0.468 223 I N 5.581 126.143 120.570 -0.013 0.000 2.395 223 I HA 0.220 4.376 4.170 -0.024 0.000 0.289 223 I C 0.126 176.249 176.117 0.011 0.000 1.023 223 I CA -0.316 60.982 61.300 -0.004 0.000 1.350 223 I CB 1.076 39.063 38.000 -0.021 0.000 1.409 223 I HN 0.510 nan 8.210 nan 0.000 0.507 224 E N 8.849 129.060 120.200 0.018 0.000 2.166 224 E HA 0.378 4.714 4.350 -0.024 0.000 0.275 224 E C -2.425 174.177 176.600 0.003 0.000 0.941 224 E CA -2.336 54.073 56.400 0.015 0.000 0.784 224 E CB 1.317 31.029 29.700 0.020 0.000 1.115 224 E HN 0.195 nan 8.360 nan 0.000 0.399 225 P HA 0.032 nan 4.420 nan 0.000 0.271 225 P C -0.669 176.628 177.300 -0.005 0.000 1.226 225 P CA -0.026 63.071 63.100 -0.005 0.000 0.765 225 P CB 0.577 32.273 31.700 -0.007 0.000 0.835 226 V N 0.000 119.910 119.914 -0.006 0.000 2.409 226 V HA 0.000 4.106 4.120 -0.024 0.000 0.244 226 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 226 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556