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 1k83_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.599 176.600 -0.001 0.000 1.382 3 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 3 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 4 E N -0.158 120.041 120.200 -0.001 0.000 5.482 4 E HA -0.183 4.167 4.350 0.000 0.000 0.369 4 E C 0.163 176.766 176.600 0.004 0.000 1.136 4 E CA 1.244 57.645 56.400 0.001 0.000 1.145 4 E CB -0.463 29.237 29.700 0.001 0.000 0.781 4 E HN 0.684 nan 8.360 nan 0.000 0.338 5 G N 2.427 111.231 108.800 0.006 0.000 2.265 5 G HA2 -0.054 3.906 3.960 0.000 0.000 0.246 5 G HA3 -0.054 3.906 3.960 0.000 0.000 0.246 5 G C -2.861 172.050 174.900 0.018 0.000 1.299 5 G CA -0.699 44.409 45.100 0.013 0.000 1.117 5 G HN 0.336 nan 8.290 nan 0.000 0.485 6 P HA 0.281 nan 4.420 nan 0.000 0.262 6 P C -0.595 176.719 177.300 0.023 0.000 1.199 6 P CA 0.752 63.876 63.100 0.041 0.000 0.763 6 P CB 0.445 32.174 31.700 0.048 0.000 0.790 7 Q N 1.847 121.661 119.800 0.023 0.000 2.333 7 Q HA 0.392 4.732 4.340 0.000 0.000 0.268 7 Q C -0.407 175.600 176.000 0.012 0.000 1.007 7 Q CA -0.988 54.819 55.803 0.008 0.000 0.810 7 Q CB 1.848 30.586 28.738 0.000 0.000 1.264 7 Q HN 0.183 nan 8.270 nan 0.000 0.452 8 V N 2.345 122.251 119.914 -0.013 0.000 3.214 8 V HA 0.280 4.400 4.120 0.000 0.000 0.306 8 V C 0.299 176.399 176.094 0.010 0.000 1.078 8 V CA -0.146 62.140 62.300 -0.025 0.000 1.077 8 V CB 1.290 33.032 31.823 -0.136 0.000 1.121 8 V HN 0.786 nan 8.190 nan 0.000 0.468 9 K N 1.338 121.768 120.400 0.050 0.000 3.564 9 K HA 0.297 4.617 4.320 0.000 0.000 0.157 9 K C -0.557 176.110 176.600 0.111 0.000 1.017 9 K CA -0.375 55.950 56.287 0.063 0.000 0.802 9 K CB 0.039 32.571 32.500 0.053 0.000 0.764 9 K HN 0.587 nan 8.250 nan 0.000 0.460 10 I N 2.121 122.759 120.570 0.112 0.000 3.248 10 I HA -0.321 3.849 4.170 0.000 0.000 0.344 10 I C 1.257 177.459 176.117 0.142 0.000 1.190 10 I CA 0.946 62.337 61.300 0.152 0.000 1.489 10 I CB 0.234 38.288 38.000 0.089 0.000 1.285 10 I HN 0.465 nan 8.210 nan 0.000 0.516 11 R N 4.252 124.852 120.500 0.166 0.000 2.084 11 R HA 0.180 4.520 4.340 0.000 0.000 0.209 11 R C 0.143 176.518 176.300 0.126 0.000 1.173 11 R CA 0.438 56.635 56.100 0.161 0.000 1.053 11 R CB 0.184 30.602 30.300 0.198 0.000 0.948 11 R HN 0.657 nan 8.270 nan 0.000 0.460 12 E N -0.515 119.757 120.200 0.120 0.000 2.316 12 E HA 0.750 5.100 4.350 0.000 0.000 0.258 12 E C -1.381 175.276 176.600 0.095 0.000 0.952 12 E CA -1.114 55.343 56.400 0.095 0.000 0.818 12 E CB 2.205 31.956 29.700 0.085 0.000 1.260 12 E HN 0.209 nan 8.360 nan 0.000 0.416 13 A N 0.654 123.519 122.820 0.076 0.000 2.583 13 A HA 0.644 4.964 4.320 0.000 0.000 0.298 13 A C -1.114 176.503 177.584 0.055 0.000 1.055 13 A CA -0.410 51.670 52.037 0.071 0.000 0.714 13 A CB 1.233 20.271 19.000 0.063 0.000 1.277 13 A HN 0.708 nan 8.150 nan 0.000 0.406 14 S N 0.484 116.216 115.700 0.052 0.000 2.669 14 S HA 0.436 4.906 4.470 0.000 0.000 0.266 14 S C 0.112 174.736 174.600 0.040 0.000 1.149 14 S CA -0.354 57.871 58.200 0.041 0.000 0.842 14 S CB 0.585 63.809 63.200 0.039 0.000 1.160 14 S HN 0.720 nan 8.310 nan 0.000 0.487 15 K N 0.312 120.732 120.400 0.033 0.000 2.519 15 K HA 0.050 4.370 4.320 0.000 0.000 0.196 15 K C 0.033 176.655 176.600 0.036 0.000 1.041 15 K CA 1.335 57.641 56.287 0.031 0.000 0.954 15 K CB -0.243 32.271 32.500 0.024 0.000 0.774 15 K HN 0.436 nan 8.250 nan 0.000 0.480 16 D N -0.705 119.719 120.400 0.040 0.000 2.434 16 D HA 0.079 4.719 4.640 0.000 0.000 0.288 16 D C 0.149 176.481 176.300 0.054 0.000 1.083 16 D CA 0.232 54.258 54.000 0.043 0.000 0.903 16 D CB 0.432 41.254 40.800 0.036 0.000 1.476 16 D HN 0.090 nan 8.370 nan 0.000 0.502 17 N N 0.333 119.068 118.700 0.059 0.000 2.328 17 N HA 0.444 5.184 4.740 0.000 0.000 0.299 17 N C -0.896 174.672 175.510 0.097 0.000 1.179 17 N CA -0.441 52.653 53.050 0.074 0.000 0.793 17 N CB 3.482 42.006 38.487 0.062 0.000 1.366 17 N HN -0.296 nan 8.380 nan 0.000 0.493 18 V N 0.784 120.781 119.914 0.138 0.000 2.502 18 V HA 0.050 4.170 4.120 0.000 0.000 0.261 18 V C -0.340 175.927 176.094 0.288 0.000 0.996 18 V CA -0.658 61.766 62.300 0.206 0.000 1.095 18 V CB 0.517 32.489 31.823 0.248 0.000 1.325 18 V HN 0.621 nan 8.190 nan 0.000 0.574 19 D N 3.442 123.940 120.400 0.164 0.000 2.451 19 D HA 0.158 4.798 4.640 0.000 0.000 0.254 19 D C -0.322 176.101 176.300 0.204 0.000 1.204 19 D CA 0.717 54.776 54.000 0.100 0.000 0.896 19 D CB 0.374 41.217 40.800 0.073 0.000 1.136 19 D HN 0.436 nan 8.370 nan 0.000 0.499 20 F N 1.699 121.663 119.950 0.023 0.000 2.692 20 F HA 0.626 5.153 4.527 0.000 0.000 0.320 20 F C -1.133 174.637 175.800 -0.050 0.000 1.123 20 F CA -1.297 56.705 58.000 0.004 0.000 0.961 20 F CB 1.045 40.050 39.000 0.009 0.000 1.383 20 F HN 0.026 nan 8.300 nan 0.000 0.483 21 I N 3.171 123.884 120.570 0.238 0.000 2.466 21 I HA 0.298 4.468 4.170 0.000 0.000 0.279 21 I C -1.013 175.149 176.117 0.075 0.000 1.033 21 I CA -0.432 60.833 61.300 -0.058 0.000 1.123 21 I CB 1.540 39.406 38.000 -0.224 0.000 1.237 21 I HN 0.479 nan 8.210 nan 0.000 0.460 22 L N 5.778 127.087 121.223 0.143 0.000 2.380 22 L HA 0.364 4.704 4.340 0.000 0.000 0.273 22 L C 0.325 177.205 176.870 0.017 0.000 1.138 22 L CA 0.291 55.254 54.840 0.205 0.000 0.832 22 L CB 1.213 43.500 42.059 0.381 0.000 1.124 22 L HN 0.712 nan 8.230 nan 0.000 0.454 23 S N 1.595 117.301 115.700 0.011 0.000 2.556 23 S HA 0.385 4.855 4.470 0.000 0.000 0.271 23 S C -0.358 174.231 174.600 -0.018 0.000 1.135 23 S CA -0.906 57.244 58.200 -0.084 0.000 0.858 23 S CB 1.678 64.817 63.200 -0.103 0.000 1.114 23 S HN 0.707 nan 8.310 nan 0.000 0.468 24 N N -0.831 117.842 118.700 -0.043 0.000 2.771 24 N HA -0.150 4.590 4.740 0.000 0.000 0.249 24 N C -0.623 174.921 175.510 0.057 0.000 1.069 24 N CA 0.937 53.986 53.050 -0.002 0.000 0.688 24 N CB -1.648 36.839 38.487 -0.000 0.000 0.928 24 N HN 1.745 nan 8.380 nan 0.000 0.551 25 V N -2.384 117.600 119.914 0.117 0.000 2.969 25 V HA 0.604 4.724 4.120 0.000 0.000 0.304 25 V C -0.440 175.834 176.094 0.300 0.000 1.192 25 V CA -1.187 61.236 62.300 0.205 0.000 0.962 25 V CB 1.900 33.884 31.823 0.268 0.000 1.045 25 V HN 0.169 nan 8.190 nan 0.000 0.428 26 D N 2.557 123.074 120.400 0.194 0.000 2.414 26 D HA 0.290 4.930 4.640 0.000 0.000 0.242 26 D C 0.986 177.395 176.300 0.182 0.000 1.129 26 D CA -0.351 53.755 54.000 0.177 0.000 0.885 26 D CB 1.189 42.044 40.800 0.092 0.000 1.198 26 D HN 0.653 nan 8.370 nan 0.000 0.437 27 L N 2.405 123.756 121.223 0.213 0.000 2.089 27 L HA -0.249 4.091 4.340 0.000 0.000 0.213 27 L C 2.009 178.811 176.870 -0.113 0.000 1.079 27 L CA 2.213 57.037 54.840 -0.027 0.000 0.758 27 L CB -0.784 41.323 42.059 0.080 0.000 0.891 27 L HN 0.557 nan 8.230 nan 0.000 0.433 28 A N -0.610 122.200 122.820 -0.017 0.000 1.873 28 A HA -0.323 3.997 4.320 0.000 0.000 0.218 28 A C 2.451 180.014 177.584 -0.034 0.000 1.193 28 A CA 2.468 54.491 52.037 -0.022 0.000 0.629 28 A CB -0.768 18.234 19.000 0.003 0.000 0.826 28 A HN 0.620 nan 8.150 nan 0.000 0.447 29 M N -0.585 119.006 119.600 -0.015 0.000 2.159 29 M HA -0.099 4.381 4.480 0.000 0.000 0.263 29 M C 2.243 178.532 176.300 -0.019 0.000 1.063 29 M CA 1.557 56.857 55.300 0.001 0.000 1.110 29 M CB -0.234 32.387 32.600 0.035 0.000 1.374 29 M HN 0.437 nan 8.290 nan 0.000 0.411 30 A N 0.301 123.052 122.820 -0.116 0.000 1.940 30 A HA -0.232 4.088 4.320 0.000 0.000 0.219 30 A C 1.747 179.352 177.584 0.034 0.000 1.176 30 A CA 2.288 54.224 52.037 -0.168 0.000 0.631 30 A CB -1.030 17.391 19.000 -0.965 0.000 0.814 30 A HN 0.683 nan 8.150 nan 0.000 0.446 31 N N -0.317 118.355 118.700 -0.048 0.000 2.148 31 N HA -0.086 4.654 4.740 0.000 0.000 0.186 31 N C 1.841 177.312 175.510 -0.065 0.000 1.031 31 N CA 1.672 54.657 53.050 -0.108 0.000 0.848 31 N CB -0.158 38.232 38.487 -0.161 0.000 1.005 31 N HN 0.314 nan 8.380 nan 0.000 0.427 32 S N 0.526 116.203 115.700 -0.037 0.000 2.374 32 S HA -0.147 4.323 4.470 0.000 0.000 0.227 32 S C 1.745 176.350 174.600 0.007 0.000 1.037 32 S CA 1.051 59.241 58.200 -0.018 0.000 1.024 32 S CB -0.537 62.658 63.200 -0.008 0.000 0.861 32 S HN 0.387 nan 8.310 nan 0.000 0.456 33 L N 2.529 123.770 121.223 0.031 0.000 2.056 33 L HA 0.024 4.364 4.340 0.000 0.000 0.207 33 L C 2.302 179.218 176.870 0.077 0.000 1.078 33 L CA 1.715 56.592 54.840 0.063 0.000 0.749 33 L CB -0.869 41.246 42.059 0.094 0.000 0.901 33 L HN 0.205 nan 8.230 nan 0.000 0.433 34 R N -0.317 120.229 120.500 0.076 0.000 2.091 34 R HA -0.173 4.167 4.340 0.000 0.000 0.238 34 R C 2.306 178.615 176.300 0.015 0.000 1.136 34 R CA 1.750 57.890 56.100 0.067 0.000 0.959 34 R CB -0.173 30.126 30.300 -0.002 0.000 0.856 34 R HN 0.436 nan 8.270 nan 0.000 0.437 35 R N -0.011 120.479 120.500 -0.017 0.000 2.062 35 R HA -0.045 4.295 4.340 0.000 0.000 0.231 35 R C 2.430 178.734 176.300 0.008 0.000 1.136 35 R CA 1.455 57.543 56.100 -0.020 0.000 0.948 35 R CB -0.631 29.648 30.300 -0.035 0.000 0.845 35 R HN 0.062 nan 8.270 nan 0.000 0.430 36 V N 2.104 122.028 119.914 0.017 0.000 2.282 36 V HA -0.306 3.814 4.120 0.000 0.000 0.249 36 V C 2.491 178.610 176.094 0.042 0.000 1.057 36 V CA 2.006 64.323 62.300 0.028 0.000 1.032 36 V CB -0.487 31.353 31.823 0.029 0.000 0.645 36 V HN 0.332 nan 8.190 nan 0.000 0.447 37 M N -1.028 118.605 119.600 0.054 0.000 2.195 37 M HA -0.211 4.269 4.480 0.000 0.000 0.260 37 M C 2.067 178.403 176.300 0.061 0.000 1.066 37 M CA 1.999 57.339 55.300 0.066 0.000 1.089 37 M CB -0.498 32.156 32.600 0.089 0.000 1.377 37 M HN 0.323 nan 8.290 nan 0.000 0.411 38 I N -0.886 119.713 120.570 0.048 0.000 2.480 38 I HA -0.110 4.060 4.170 0.000 0.000 0.251 38 I C 2.393 178.541 176.117 0.050 0.000 1.124 38 I CA 1.009 62.335 61.300 0.044 0.000 1.444 38 I CB -0.288 37.727 38.000 0.024 0.000 1.098 38 I HN 0.210 nan 8.210 nan 0.000 0.428 39 A N -0.091 122.754 122.820 0.042 0.000 2.108 39 A HA 0.140 4.460 4.320 0.000 0.000 0.206 39 A C 1.425 179.040 177.584 0.052 0.000 1.212 39 A CA 0.127 52.192 52.037 0.047 0.000 0.843 39 A CB 0.119 19.134 19.000 0.026 0.000 0.902 39 A HN 0.322 nan 8.150 nan 0.000 0.477 40 E N -0.169 120.056 120.200 0.043 0.000 2.685 40 E HA 0.326 4.677 4.350 0.000 0.000 0.208 40 E C -0.993 175.635 176.600 0.047 0.000 0.996 40 E CA -0.148 56.275 56.400 0.038 0.000 1.054 40 E CB 0.584 30.296 29.700 0.020 0.000 1.075 40 E HN 0.472 nan 8.360 nan 0.000 0.460 41 I N 2.923 123.529 120.570 0.060 0.000 2.297 41 I HA 0.219 4.389 4.170 0.000 0.000 0.291 41 I C -2.287 173.868 176.117 0.064 0.000 1.033 41 I CA -2.414 58.920 61.300 0.057 0.000 1.253 41 I CB 0.918 38.953 38.000 0.058 0.000 1.396 41 I HN -0.235 nan 8.210 nan 0.000 0.476 42 P HA 0.040 nan 4.420 nan 0.000 0.266 42 P C -0.599 176.715 177.300 0.023 0.000 1.186 42 P CA 0.400 63.508 63.100 0.013 0.000 0.767 42 P CB 0.561 32.241 31.700 -0.032 0.000 0.820 43 T N 1.477 116.051 114.554 0.033 0.000 2.830 43 T HA 0.396 4.746 4.350 0.000 0.000 0.322 43 T C -1.408 173.418 174.700 0.210 0.000 1.501 43 T CA -0.497 61.679 62.100 0.127 0.000 1.036 43 T CB 0.716 69.713 68.868 0.215 0.000 1.379 43 T HN 0.150 nan 8.240 nan 0.000 0.493 44 L N 2.374 123.703 121.223 0.177 0.000 2.325 44 L HA 0.908 5.248 4.340 0.000 0.000 0.279 44 L C -0.563 176.436 176.870 0.215 0.000 1.054 44 L CA 0.058 55.013 54.840 0.193 0.000 0.804 44 L CB 0.747 42.847 42.059 0.068 0.000 1.200 44 L HN 0.891 nan 8.230 nan 0.000 0.436 45 A N 4.932 127.893 122.820 0.234 0.000 2.577 45 A HA 0.500 4.820 4.320 0.000 0.000 0.297 45 A C -0.905 176.636 177.584 -0.071 0.000 1.060 45 A CA -0.659 51.344 52.037 -0.056 0.000 0.697 45 A CB 0.546 19.252 19.000 -0.490 0.000 1.281 45 A HN 0.650 nan 8.150 nan 0.000 0.402 46 I N 1.503 121.987 120.570 -0.144 0.000 2.741 46 I HA -0.013 4.157 4.170 0.000 0.000 0.288 46 I C 0.490 176.503 176.117 -0.175 0.000 1.192 46 I CA 0.974 62.201 61.300 -0.122 0.000 1.426 46 I CB 0.556 38.480 38.000 -0.128 0.000 1.367 46 I HN 0.828 nan 8.210 nan 0.000 0.563 47 D N 3.569 123.928 120.400 -0.068 0.000 2.540 47 D HA 0.121 4.761 4.640 0.000 0.000 0.229 47 D C -0.332 175.953 176.300 -0.025 0.000 1.250 47 D CA 0.078 54.053 54.000 -0.042 0.000 0.817 47 D CB 0.596 41.520 40.800 0.207 0.000 1.060 47 D HN 0.388 nan 8.370 nan 0.000 0.508 48 S N -0.165 115.502 115.700 -0.055 0.000 2.590 48 S HA 0.433 4.903 4.470 0.000 0.000 0.286 48 S C -1.850 172.716 174.600 -0.058 0.000 1.147 48 S CA -0.625 57.545 58.200 -0.050 0.000 0.963 48 S CB 0.783 63.945 63.200 -0.064 0.000 1.124 48 S HN -0.135 nan 8.310 nan 0.000 0.458 49 V N 4.553 124.444 119.914 -0.039 0.000 2.444 49 V HA 0.526 4.646 4.120 0.000 0.000 0.294 49 V C -0.607 175.480 176.094 -0.013 0.000 1.022 49 V CA -0.637 61.645 62.300 -0.029 0.000 0.850 49 V CB 1.626 33.435 31.823 -0.023 0.000 0.992 49 V HN 0.893 nan 8.190 nan 0.000 0.426 50 E N 3.379 123.573 120.200 -0.009 0.000 2.174 50 E HA 0.542 4.893 4.350 0.000 0.000 0.282 50 E C -0.904 175.701 176.600 0.009 0.000 0.992 50 E CA -0.381 56.021 56.400 0.004 0.000 0.803 50 E CB 2.109 31.814 29.700 0.009 0.000 1.090 50 E HN 0.427 nan 8.360 nan 0.000 0.396 51 V N 3.798 123.720 119.914 0.013 0.000 2.334 51 V HA 0.099 4.219 4.120 0.000 0.000 0.281 51 V C 0.881 176.986 176.094 0.018 0.000 1.016 51 V CA -0.295 62.015 62.300 0.016 0.000 0.832 51 V CB 1.268 33.102 31.823 0.017 0.000 0.999 51 V HN 0.810 nan 8.190 nan 0.000 0.439 52 E N 2.409 122.621 120.200 0.020 0.000 2.075 52 E HA 0.063 4.413 4.350 0.000 0.000 0.190 52 E C 0.059 176.673 176.600 0.024 0.000 0.969 52 E CA 0.850 57.263 56.400 0.022 0.000 0.815 52 E CB 0.537 30.251 29.700 0.024 0.000 0.776 52 E HN 0.682 nan 8.360 nan 0.000 0.457 53 T N 0.297 114.867 114.554 0.027 0.000 3.105 53 T HA 0.281 4.631 4.350 0.000 0.000 0.321 53 T C -1.396 173.319 174.700 0.025 0.000 1.135 53 T CA -0.781 61.337 62.100 0.029 0.000 1.053 53 T CB 1.448 70.342 68.868 0.043 0.000 1.133 53 T HN -0.042 nan 8.240 nan 0.000 0.463 54 N N 1.246 119.956 118.700 0.017 0.000 2.594 54 N HA 0.315 5.055 4.740 0.000 0.000 0.280 54 N C -0.314 175.192 175.510 -0.007 0.000 1.156 54 N CA -0.476 52.576 53.050 0.005 0.000 0.831 54 N CB 1.279 39.768 38.487 0.005 0.000 1.379 54 N HN 0.425 nan 8.380 nan 0.000 0.536 55 T N 0.614 115.158 114.554 -0.016 0.000 3.174 55 T HA 0.133 4.483 4.350 0.000 0.000 0.269 55 T C 0.748 175.415 174.700 -0.055 0.000 1.017 55 T CA -0.060 62.022 62.100 -0.030 0.000 0.899 55 T CB 0.015 68.868 68.868 -0.024 0.000 1.077 55 T HN 0.482 nan 8.240 nan 0.000 0.552 56 T N 0.536 115.056 114.554 -0.057 0.000 2.681 56 T HA 0.167 4.517 4.350 0.000 0.000 0.333 56 T C 1.548 176.196 174.700 -0.087 0.000 1.049 56 T CA -0.166 61.888 62.100 -0.077 0.000 1.002 56 T CB 0.490 69.316 68.868 -0.070 0.000 1.161 56 T HN -0.073 nan 8.240 nan 0.000 0.519 57 V N 0.920 120.768 119.914 -0.109 0.000 3.506 57 V HA 0.249 4.369 4.120 0.000 0.000 0.263 57 V C 0.879 176.865 176.094 -0.180 0.000 1.203 57 V CA 0.654 62.878 62.300 -0.127 0.000 1.133 57 V CB -0.491 31.257 31.823 -0.125 0.000 0.802 57 V HN 0.459 nan 8.190 nan 0.000 0.459 58 L N -0.609 120.495 121.223 -0.197 0.000 2.569 58 L HA 0.727 5.067 4.340 0.000 0.000 0.247 58 L C 0.292 177.073 176.870 -0.149 0.000 1.135 58 L CA -0.398 54.263 54.840 -0.298 0.000 0.812 58 L CB 0.543 42.415 42.059 -0.311 0.000 1.431 58 L HN 0.078 nan 8.230 nan 0.000 0.499 59 A N -0.745 122.023 122.820 -0.086 0.000 2.330 59 A HA 0.366 4.686 4.320 0.000 0.000 0.329 59 A C 0.101 177.742 177.584 0.094 0.000 1.135 59 A CA -0.568 51.482 52.037 0.022 0.000 0.817 59 A CB 0.852 19.884 19.000 0.054 0.000 1.269 59 A HN 0.771 nan 8.150 nan 0.000 0.469 60 D N 0.795 121.234 120.400 0.064 0.000 2.087 60 D HA -0.198 4.442 4.640 0.000 0.000 0.192 60 D C 1.857 178.212 176.300 0.091 0.000 0.993 60 D CA 1.939 55.978 54.000 0.064 0.000 0.828 60 D CB -0.224 40.599 40.800 0.038 0.000 0.968 60 D HN 0.806 nan 8.370 nan 0.000 0.448 61 E N 0.514 120.766 120.200 0.087 0.000 2.160 61 E HA -0.220 4.130 4.350 0.000 0.000 0.195 61 E C 2.239 178.912 176.600 0.122 0.000 0.991 61 E CA 0.670 57.117 56.400 0.078 0.000 0.810 61 E CB -0.896 28.834 29.700 0.050 0.000 0.742 61 E HN 0.360 nan 8.360 nan 0.000 0.466 62 F N 1.778 121.737 119.950 0.016 0.000 2.051 62 F HA -0.123 4.404 4.527 0.000 0.000 0.296 62 F C 2.451 178.288 175.800 0.061 0.000 1.122 62 F CA 1.681 59.703 58.000 0.037 0.000 1.201 62 F CB -0.168 38.840 39.000 0.013 0.000 0.978 62 F HN -0.143 nan 8.300 nan 0.000 0.472 63 I N 0.336 121.107 120.570 0.336 0.000 2.118 63 I HA -0.382 3.788 4.170 0.000 0.000 0.241 63 I C 2.704 178.861 176.117 0.067 0.000 1.070 63 I CA 1.383 62.794 61.300 0.185 0.000 1.327 63 I CB -1.049 37.021 38.000 0.116 0.000 1.034 63 I HN 0.264 nan 8.210 nan 0.000 0.405 64 A N 0.091 122.945 122.820 0.058 0.000 1.958 64 A HA -0.352 3.968 4.320 0.000 0.000 0.221 64 A C 2.167 179.743 177.584 -0.013 0.000 1.178 64 A CA 2.505 54.548 52.037 0.011 0.000 0.642 64 A CB -1.090 17.921 19.000 0.018 0.000 0.816 64 A HN 0.617 nan 8.150 nan 0.000 0.453 65 H N 0.154 119.159 119.070 -0.109 0.000 2.326 65 H HA -0.073 4.483 4.556 0.000 0.000 0.301 65 H C 2.223 177.448 175.328 -0.173 0.000 1.081 65 H CA 2.122 58.075 56.048 -0.160 0.000 1.334 65 H CB -0.159 29.478 29.762 -0.209 0.000 1.385 65 H HN 0.537 nan 8.280 nan 0.000 0.504 66 R N 0.104 120.426 120.500 -0.296 0.000 2.073 66 R HA -0.086 4.254 4.340 0.000 0.000 0.234 66 R C 2.633 178.796 176.300 -0.228 0.000 1.134 66 R CA 1.573 57.489 56.100 -0.306 0.000 0.952 66 R CB -0.735 29.478 30.300 -0.145 0.000 0.850 66 R HN 0.299 nan 8.270 nan 0.000 0.433 67 L N 0.777 121.911 121.223 -0.149 0.000 2.051 67 L HA -0.176 4.164 4.340 0.000 0.000 0.214 67 L C 2.589 179.348 176.870 -0.184 0.000 1.076 67 L CA 1.615 56.380 54.840 -0.126 0.000 0.758 67 L CB -0.847 41.162 42.059 -0.085 0.000 0.890 67 L HN 0.434 nan 8.230 nan 0.000 0.433 68 G N -0.761 107.887 108.800 -0.254 0.000 2.534 68 G HA2 -0.086 3.874 3.960 0.000 0.000 0.217 68 G HA3 -0.086 3.874 3.960 0.000 0.000 0.217 68 G C 1.511 176.184 174.900 -0.379 0.000 1.128 68 G CA 0.147 45.034 45.100 -0.354 0.000 0.784 68 G HN 0.280 nan 8.290 nan 0.000 0.542 69 L N 0.233 121.258 121.223 -0.330 0.000 2.529 69 L HA 0.356 4.696 4.340 0.000 0.000 0.223 69 L C 0.627 177.391 176.870 -0.176 0.000 1.113 69 L CA -0.233 54.444 54.840 -0.272 0.000 0.861 69 L CB 0.183 42.056 42.059 -0.311 0.000 1.012 69 L HN 0.077 nan 8.230 nan 0.000 0.461 70 I N 3.201 123.679 120.570 -0.154 0.000 2.494 70 I HA 0.056 4.226 4.170 0.000 0.000 0.289 70 I C -1.698 174.373 176.117 -0.077 0.000 1.106 70 I CA -1.640 59.605 61.300 -0.090 0.000 1.369 70 I CB 0.367 38.326 38.000 -0.069 0.000 1.410 70 I HN -0.108 nan 8.210 nan 0.000 0.523 71 P HA 0.131 nan 4.420 nan 0.000 0.268 71 P C -0.923 176.372 177.300 -0.007 0.000 1.204 71 P CA 0.173 63.258 63.100 -0.025 0.000 0.768 71 P CB 0.967 32.664 31.700 -0.005 0.000 0.842 72 L N 1.731 122.955 121.223 0.001 0.000 2.341 72 L HA 0.343 4.683 4.340 0.000 0.000 0.267 72 L C 0.584 177.472 176.870 0.030 0.000 1.009 72 L CA -1.355 53.493 54.840 0.012 0.000 0.819 72 L CB 1.837 43.893 42.059 -0.004 0.000 1.323 72 L HN 0.291 nan 8.230 nan 0.000 0.425 73 Q N 1.028 120.854 119.800 0.043 0.000 2.264 73 Q HA 0.009 4.349 4.340 0.000 0.000 0.296 73 Q C -0.278 175.744 176.000 0.037 0.000 1.103 73 Q CA 0.662 56.502 55.803 0.062 0.000 0.967 73 Q CB 0.557 29.371 28.738 0.128 0.000 1.090 73 Q HN 0.567 nan 8.270 nan 0.000 0.379 74 S N 4.284 120.010 115.700 0.042 0.000 2.809 74 S HA 0.084 4.554 4.470 0.000 0.000 0.248 74 S C 0.564 175.180 174.600 0.027 0.000 1.071 74 S CA -0.328 57.890 58.200 0.030 0.000 1.059 74 S CB 0.029 63.255 63.200 0.043 0.000 0.923 74 S HN 0.783 nan 8.310 nan 0.000 0.516 75 M N 2.220 121.841 119.600 0.035 0.000 2.117 75 M HA 0.016 4.496 4.480 0.000 0.000 0.262 75 M C 0.153 176.464 176.300 0.018 0.000 1.065 75 M CA 1.955 57.273 55.300 0.031 0.000 1.114 75 M CB -0.042 32.583 32.600 0.041 0.000 1.361 75 M HN -0.050 nan 8.290 nan 0.000 0.408 76 D N 0.137 120.546 120.400 0.014 0.000 2.615 76 D HA 0.101 4.741 4.640 0.000 0.000 0.236 76 D C 1.479 177.768 176.300 -0.017 0.000 1.233 76 D CA -0.025 53.976 54.000 0.002 0.000 0.829 76 D CB -0.017 40.788 40.800 0.008 0.000 1.024 76 D HN 0.283 nan 8.370 nan 0.000 0.490 77 I N 1.331 121.887 120.570 -0.024 0.000 2.248 77 I HA -0.265 3.905 4.170 0.000 0.000 0.248 77 I C 1.651 177.716 176.117 -0.087 0.000 1.107 77 I CA 1.560 62.827 61.300 -0.056 0.000 1.373 77 I CB -0.185 37.784 38.000 -0.052 0.000 1.055 77 I HN 0.096 nan 8.210 nan 0.000 0.418 78 E N -0.199 119.963 120.200 -0.063 0.000 2.204 78 E HA -0.233 4.117 4.350 0.000 0.000 0.195 78 E C 1.582 178.147 176.600 -0.060 0.000 0.990 78 E CA 0.694 57.053 56.400 -0.067 0.000 0.821 78 E CB -0.169 29.510 29.700 -0.035 0.000 0.750 78 E HN 0.599 nan 8.360 nan 0.000 0.477 79 Q N 0.265 120.039 119.800 -0.044 0.000 2.329 79 Q HA 0.120 4.460 4.340 0.000 0.000 0.208 79 Q C -0.599 175.375 176.000 -0.043 0.000 0.934 79 Q CA -0.034 55.749 55.803 -0.032 0.000 0.951 79 Q CB 0.264 28.992 28.738 -0.017 0.000 1.017 79 Q HN 0.064 nan 8.270 nan 0.000 0.490 80 L N -0.365 120.812 121.223 -0.076 0.000 2.371 80 L HA 0.420 4.760 4.340 0.000 0.000 0.262 80 L C -0.952 175.828 176.870 -0.149 0.000 1.006 80 L CA -0.571 54.214 54.840 -0.092 0.000 0.818 80 L CB 2.100 44.101 42.059 -0.097 0.000 1.354 80 L HN -0.116 nan 8.230 nan 0.000 0.415 81 E N 1.656 121.781 120.200 -0.125 0.000 2.264 81 E HA 0.311 4.661 4.350 0.000 0.000 0.260 81 E C -1.559 174.937 176.600 -0.174 0.000 0.961 81 E CA -0.800 55.512 56.400 -0.147 0.000 0.834 81 E CB 1.486 31.163 29.700 -0.038 0.000 1.230 81 E HN 0.460 nan 8.360 nan 0.000 0.412 82 Y N 0.742 121.001 120.300 -0.070 0.000 2.335 82 Y HA -0.020 4.530 4.550 0.000 0.000 0.331 82 Y C 1.657 177.512 175.900 -0.075 0.000 1.094 82 Y CA 0.103 58.148 58.100 -0.092 0.000 1.253 82 Y CB 1.058 39.445 38.460 -0.121 0.000 1.203 82 Y HN 0.516 nan 8.280 nan 0.000 0.508 83 S N 2.489 118.247 115.700 0.096 0.000 2.380 83 S HA -0.309 4.161 4.470 0.000 0.000 0.229 83 S C 2.049 176.657 174.600 0.013 0.000 1.043 83 S CA 2.026 60.259 58.200 0.054 0.000 1.038 83 S CB -0.282 62.959 63.200 0.069 0.000 0.872 83 S HN 0.780 nan 8.310 nan 0.000 0.456 84 R N 1.241 121.747 120.500 0.010 0.000 2.200 84 R HA -0.075 4.265 4.340 0.000 0.000 0.234 84 R C 0.817 177.054 176.300 -0.105 0.000 1.127 84 R CA 1.791 57.860 56.100 -0.051 0.000 0.989 84 R CB -0.378 29.874 30.300 -0.080 0.000 0.869 84 R HN 0.295 nan 8.270 nan 0.000 0.459 85 D N 0.181 120.528 120.400 -0.089 0.000 2.379 85 D HA 0.019 4.659 4.640 0.000 0.000 0.218 85 D C 0.240 176.356 176.300 -0.306 0.000 1.006 85 D CA 0.013 53.902 54.000 -0.184 0.000 0.893 85 D CB -0.399 40.358 40.800 -0.070 0.000 1.019 85 D HN 0.150 nan 8.370 nan 0.000 0.503 86 C N 1.473 120.684 119.300 -0.149 0.000 2.538 86 C HA -0.064 4.396 4.460 0.000 0.000 0.408 86 C C 1.446 176.329 174.990 -0.179 0.000 1.421 86 C CA -0.178 58.780 59.018 -0.101 0.000 1.642 86 C CB -1.360 26.374 27.740 -0.010 0.000 2.553 86 C HN 0.177 nan 8.230 nan 0.000 0.604 87 F N 4.332 124.291 119.950 0.015 0.000 2.795 87 F HA 0.110 4.637 4.527 0.000 0.000 0.303 87 F C 1.796 177.599 175.800 0.005 0.000 1.186 87 F CA -0.013 57.993 58.000 0.009 0.000 1.415 87 F CB -0.526 38.477 39.000 0.006 0.000 1.106 87 F HN 0.824 nan 8.300 nan 0.000 0.558 88 C N -0.666 118.696 119.300 0.103 0.000 2.411 88 C HA 0.398 4.858 4.460 0.000 0.000 0.358 88 C C 0.471 175.483 174.990 0.038 0.000 1.349 88 C CA -0.877 58.180 59.018 0.065 0.000 2.326 88 C CB 0.878 28.636 27.740 0.031 0.000 2.166 88 C HN 0.490 nan 8.230 nan 0.000 0.609 89 E N 1.297 121.507 120.200 0.017 0.000 2.014 89 E HA 0.302 4.652 4.350 0.000 0.000 0.275 89 E C 0.080 176.682 176.600 0.004 0.000 0.997 89 E CA 0.238 56.646 56.400 0.013 0.000 0.804 89 E CB 0.235 29.940 29.700 0.007 0.000 1.090 89 E HN 0.865 nan 8.360 nan 0.000 0.401 90 D N 2.646 123.067 120.400 0.035 0.000 4.443 90 D HA -0.248 4.392 4.640 0.000 0.000 0.169 90 D C -0.896 175.493 176.300 0.148 0.000 0.861 90 D CA 2.188 56.242 54.000 0.091 0.000 1.940 90 D CB -1.120 39.752 40.800 0.119 0.000 1.092 90 D HN 0.825 nan 8.370 nan 0.000 0.450 91 H N 0.128 119.211 119.070 0.021 0.000 2.947 91 H HA 0.608 5.164 4.556 0.000 0.000 0.354 91 H C -0.163 175.176 175.328 0.019 0.000 1.085 91 H CA -0.268 55.792 56.048 0.020 0.000 1.253 91 H CB 0.825 30.601 29.762 0.023 0.000 1.757 91 H HN 0.741 nan 8.280 nan 0.000 0.523 92 C N 1.480 120.785 119.300 0.009 0.000 3.161 92 C HA 0.409 4.869 4.460 0.000 0.000 0.330 92 C C 1.123 176.135 174.990 0.037 0.000 1.396 92 C CA -0.663 58.339 59.018 -0.026 0.000 1.536 92 C CB 1.644 29.372 27.740 -0.019 0.000 1.978 92 C HN 0.882 nan 8.230 nan 0.000 0.454 93 D N -0.070 120.343 120.400 0.022 0.000 2.378 93 D HA -0.064 4.576 4.640 0.000 0.000 0.222 93 D C 1.627 177.940 176.300 0.020 0.000 0.980 93 D CA 1.058 55.074 54.000 0.027 0.000 0.907 93 D CB 0.040 40.850 40.800 0.017 0.000 0.899 93 D HN 0.560 nan 8.370 nan 0.000 0.527 94 K N -0.227 120.186 120.400 0.022 0.000 2.361 94 K HA -0.004 4.316 4.320 0.000 0.000 0.196 94 K C 1.645 178.251 176.600 0.010 0.000 1.039 94 K CA 0.494 56.792 56.287 0.019 0.000 1.001 94 K CB 0.485 33.004 32.500 0.031 0.000 0.795 94 K HN 0.247 nan 8.250 nan 0.000 0.495 95 C N -1.397 117.915 119.300 0.021 0.000 3.772 95 C HA 0.375 4.835 4.460 0.000 0.000 0.293 95 C C 0.295 175.303 174.990 0.030 0.000 1.659 95 C CA -0.622 58.404 59.018 0.012 0.000 1.810 95 C CB -0.650 27.106 27.740 0.027 0.000 3.059 95 C HN 0.147 nan 8.230 nan 0.000 0.617 96 S N -0.494 115.235 115.700 0.048 0.000 2.643 96 S HA 0.821 5.292 4.470 0.000 0.000 0.270 96 S C -1.596 173.031 174.600 0.045 0.000 1.166 96 S CA -0.437 57.798 58.200 0.059 0.000 0.815 96 S CB 1.552 64.822 63.200 0.116 0.000 1.139 96 S HN 0.592 nan 8.310 nan 0.000 0.472 97 V N 1.291 121.222 119.914 0.027 0.000 2.569 97 V HA 0.543 4.663 4.120 0.000 0.000 0.301 97 V C -0.797 175.299 176.094 0.003 0.000 1.044 97 V CA -0.600 61.704 62.300 0.006 0.000 0.874 97 V CB 1.658 33.463 31.823 -0.030 0.000 1.002 97 V HN 0.867 nan 8.190 nan 0.000 0.424 98 V N 6.426 126.352 119.914 0.020 0.000 2.481 98 V HA 0.624 4.744 4.120 0.000 0.000 0.286 98 V C -0.289 175.806 176.094 0.002 0.000 1.042 98 V CA -0.399 61.908 62.300 0.013 0.000 0.928 98 V CB 1.507 33.364 31.823 0.057 0.000 0.986 98 V HN 0.643 nan 8.190 nan 0.000 0.462 99 L N 3.139 124.358 121.223 -0.006 0.000 2.327 99 L HA 0.814 5.154 4.340 0.000 0.000 0.258 99 L C 0.028 176.901 176.870 0.005 0.000 1.024 99 L CA -0.184 54.655 54.840 -0.002 0.000 0.825 99 L CB 2.455 44.508 42.059 -0.010 0.000 1.386 99 L HN 0.619 nan 8.230 nan 0.000 0.417 100 T N 1.386 115.948 114.554 0.012 0.000 2.906 100 T HA 0.756 5.106 4.350 0.000 0.000 0.295 100 T C -1.734 172.978 174.700 0.021 0.000 1.061 100 T CA -0.373 61.737 62.100 0.017 0.000 1.000 100 T CB 1.962 70.844 68.868 0.022 0.000 1.103 100 T HN 0.363 nan 8.240 nan 0.000 0.486 101 L N 3.010 124.247 121.223 0.022 0.000 2.504 101 L HA 0.482 4.822 4.340 0.000 0.000 0.265 101 L C -1.415 175.474 176.870 0.033 0.000 0.975 101 L CA -0.198 54.658 54.840 0.026 0.000 0.864 101 L CB 1.520 43.590 42.059 0.018 0.000 1.212 101 L HN 0.651 nan 8.230 nan 0.000 0.416 102 Q N 4.109 123.934 119.800 0.042 0.000 2.310 102 Q HA 0.919 5.259 4.340 0.000 0.000 0.270 102 Q C -1.047 174.995 176.000 0.069 0.000 1.025 102 Q CA -0.682 55.154 55.803 0.055 0.000 0.772 102 Q CB 2.493 31.262 28.738 0.051 0.000 1.253 102 Q HN 0.763 nan 8.270 nan 0.000 0.450 103 A N 2.458 125.328 122.820 0.083 0.000 2.486 103 A HA 0.806 5.126 4.320 0.000 0.000 0.300 103 A C -1.981 175.692 177.584 0.148 0.000 1.048 103 A CA -0.518 51.575 52.037 0.093 0.000 0.696 103 A CB 1.197 20.220 19.000 0.039 0.000 1.278 103 A HN 0.647 nan 8.150 nan 0.000 0.405 104 F N 1.618 121.570 119.950 0.003 0.000 2.547 104 F HA 0.609 5.136 4.527 0.000 0.000 0.316 104 F C 0.672 176.472 175.800 0.001 0.000 1.121 104 F CA -0.275 57.726 58.000 0.001 0.000 0.911 104 F CB 1.961 40.963 39.000 0.003 0.000 1.179 104 F HN 0.754 nan 8.300 nan 0.000 0.443 105 G N 4.296 112.689 108.800 -0.678 0.000 2.588 105 G HA2 0.147 4.107 3.960 0.000 0.000 0.297 105 G HA3 0.147 4.107 3.960 0.000 0.000 0.297 105 G C 0.363 175.092 174.900 -0.286 0.000 0.874 105 G CA -0.011 44.849 45.100 -0.399 0.000 1.607 105 G HN 0.784 nan 8.290 nan 0.000 0.486 106 E N 2.013 122.259 120.200 0.077 0.000 2.045 106 E HA -0.025 4.325 4.350 0.000 0.000 0.190 106 E C 2.161 178.825 176.600 0.106 0.000 0.968 106 E CA 0.778 57.320 56.400 0.237 0.000 0.813 106 E CB -0.051 29.796 29.700 0.245 0.000 0.780 106 E HN 0.512 nan 8.360 nan 0.000 0.455 107 S N 0.089 115.825 115.700 0.059 0.000 2.596 107 S HA 0.048 4.518 4.470 0.000 0.000 0.260 107 S C 0.944 175.551 174.600 0.011 0.000 1.336 107 S CA -0.054 58.167 58.200 0.036 0.000 0.993 107 S CB 0.728 63.946 63.200 0.029 0.000 0.923 107 S HN 0.254 nan 8.310 nan 0.000 0.567 108 E N 0.446 120.652 120.200 0.009 0.000 2.250 108 E HA 0.019 4.369 4.350 0.000 0.000 0.192 108 E C 0.774 177.367 176.600 -0.011 0.000 0.986 108 E CA 0.576 56.974 56.400 -0.003 0.000 0.849 108 E CB -0.019 29.682 29.700 0.003 0.000 0.797 108 E HN 0.786 nan 8.360 nan 0.000 0.482 109 S N 0.909 116.607 115.700 -0.004 0.000 2.593 109 S HA 0.078 4.548 4.470 0.000 0.000 0.269 109 S C 0.371 174.962 174.600 -0.014 0.000 1.334 109 S CA -0.634 57.563 58.200 -0.005 0.000 1.015 109 S CB 1.029 64.232 63.200 0.005 0.000 0.912 109 S HN -0.131 nan 8.310 nan 0.000 0.541 110 T N 3.182 117.726 114.554 -0.018 0.000 2.793 110 T HA 0.152 4.502 4.350 0.000 0.000 0.289 110 T C 0.133 174.819 174.700 -0.023 0.000 0.956 110 T CA 0.291 62.373 62.100 -0.030 0.000 1.177 110 T CB -0.379 68.471 68.868 -0.030 0.000 0.897 110 T HN 0.696 nan 8.240 nan 0.000 0.533 111 T N 6.055 120.585 114.554 -0.040 0.000 2.780 111 T HA 0.203 4.553 4.350 0.000 0.000 0.294 111 T C 0.638 175.304 174.700 -0.056 0.000 0.949 111 T CA -0.458 61.626 62.100 -0.026 0.000 1.074 111 T CB 0.270 69.117 68.868 -0.035 0.000 0.910 111 T HN 0.509 nan 8.240 nan 0.000 0.501 112 N N 1.411 120.085 118.700 -0.044 0.000 2.508 112 N HA 0.540 5.280 4.740 0.000 0.000 0.285 112 N C -1.010 174.334 175.510 -0.278 0.000 1.144 112 N CA -0.754 52.170 53.050 -0.209 0.000 0.978 112 N CB 1.313 39.651 38.487 -0.249 0.000 1.180 112 N HN 0.243 nan 8.380 nan 0.000 0.484 113 V N 2.489 122.125 119.914 -0.463 0.000 2.487 113 V HA 0.411 4.531 4.120 0.000 0.000 0.298 113 V C -1.156 174.662 176.094 -0.461 0.000 1.028 113 V CA -0.639 61.488 62.300 -0.288 0.000 0.860 113 V CB 0.441 32.181 31.823 -0.140 0.000 0.991 113 V HN 0.570 nan 8.190 nan 0.000 0.427 114 Y N 1.143 121.448 120.300 0.008 0.000 2.630 114 Y HA 0.378 4.928 4.550 0.000 0.000 0.337 114 Y C 1.582 177.486 175.900 0.005 0.000 1.051 114 Y CA -0.726 57.378 58.100 0.006 0.000 1.121 114 Y CB 1.708 40.171 38.460 0.006 0.000 1.299 114 Y HN 0.579 nan 8.280 nan 0.000 0.498 115 S N -0.542 115.264 115.700 0.177 0.000 2.474 115 S HA -0.189 4.281 4.470 0.000 0.000 0.235 115 S C 1.459 176.113 174.600 0.091 0.000 0.997 115 S CA 1.247 59.503 58.200 0.094 0.000 0.949 115 S CB -0.504 62.734 63.200 0.064 0.000 0.766 115 S HN 0.794 nan 8.310 nan 0.000 0.517 116 K N 1.633 122.102 120.400 0.115 0.000 2.155 116 K HA -0.053 4.267 4.320 0.000 0.000 0.203 116 K C 0.719 177.366 176.600 0.078 0.000 1.052 116 K CA 1.427 57.758 56.287 0.073 0.000 0.948 116 K CB -0.357 32.164 32.500 0.035 0.000 0.728 116 K HN 0.160 nan 8.250 nan 0.000 0.448 117 D N 1.238 121.701 120.400 0.106 0.000 2.378 117 D HA 0.027 4.667 4.640 0.000 0.000 0.227 117 D C 0.403 176.740 176.300 0.062 0.000 1.012 117 D CA 0.438 54.490 54.000 0.087 0.000 0.905 117 D CB 0.031 40.893 40.800 0.102 0.000 0.895 117 D HN 0.253 nan 8.370 nan 0.000 0.532 118 L N 0.806 122.063 121.223 0.056 0.000 2.397 118 L HA 0.198 4.538 4.340 0.000 0.000 0.271 118 L C -0.094 176.801 176.870 0.041 0.000 1.148 118 L CA -0.308 54.556 54.840 0.039 0.000 0.825 118 L CB 1.543 43.620 42.059 0.030 0.000 1.117 118 L HN -0.292 nan 8.230 nan 0.000 0.456 119 V N 4.513 124.447 119.914 0.033 0.000 2.525 119 V HA 0.350 4.470 4.120 0.000 0.000 0.299 119 V C 0.188 176.297 176.094 0.025 0.000 1.034 119 V CA -0.615 61.706 62.300 0.036 0.000 0.863 119 V CB 1.782 33.627 31.823 0.035 0.000 0.999 119 V HN 0.505 nan 8.190 nan 0.000 0.423 120 I N 3.888 124.472 120.570 0.024 0.000 2.692 120 I HA 0.089 4.259 4.170 0.000 0.000 0.284 120 I C 0.859 176.986 176.117 0.017 0.000 1.159 120 I CA 0.449 61.752 61.300 0.006 0.000 1.423 120 I CB 1.138 39.128 38.000 -0.016 0.000 1.380 120 I HN 0.402 nan 8.210 nan 0.000 0.580 121 V N 3.757 123.681 119.914 0.016 0.000 3.485 121 V HA -0.001 4.119 4.120 0.000 0.000 0.280 121 V C 0.804 176.913 176.094 0.025 0.000 1.495 121 V CA 0.338 62.652 62.300 0.023 0.000 1.018 121 V CB 0.600 32.439 31.823 0.027 0.000 0.818 121 V HN 0.897 nan 8.190 nan 0.000 0.436 122 S N 0.446 116.159 115.700 0.022 0.000 2.646 122 S HA 0.354 4.824 4.470 0.000 0.000 0.273 122 S C -0.089 174.521 174.600 0.015 0.000 1.168 122 S CA -0.383 57.832 58.200 0.025 0.000 1.013 122 S CB 1.057 64.277 63.200 0.033 0.000 1.098 122 S HN 0.322 nan 8.310 nan 0.000 0.544 123 N N -0.017 118.692 118.700 0.015 0.000 2.558 123 N HA 0.309 5.049 4.740 0.000 0.000 0.242 123 N C 0.404 175.918 175.510 0.007 0.000 0.979 123 N CA -0.509 52.548 53.050 0.012 0.000 0.931 123 N CB -0.056 38.439 38.487 0.014 0.000 1.122 123 N HN 0.657 nan 8.380 nan 0.000 0.508 124 L N 2.845 124.069 121.223 0.001 0.000 2.651 124 L HA -0.064 4.276 4.340 0.000 0.000 0.236 124 L C 0.697 177.572 176.870 0.007 0.000 1.173 124 L CA 0.291 55.127 54.840 -0.006 0.000 0.843 124 L CB -0.724 41.329 42.059 -0.010 0.000 0.964 124 L HN 0.727 nan 8.230 nan 0.000 0.454 125 M N 0.151 119.758 119.600 0.013 0.000 2.136 125 M HA -0.307 4.173 4.480 0.000 0.000 0.194 125 M C 1.232 177.542 176.300 0.017 0.000 0.337 125 M CA 0.755 56.064 55.300 0.014 0.000 0.385 125 M CB -2.305 30.300 32.600 0.010 0.000 1.066 125 M HN 0.554 nan 8.290 nan 0.000 0.943 126 G N 0.023 108.838 108.800 0.025 0.000 2.253 126 G HA2 -0.314 3.646 3.960 0.000 0.000 0.251 126 G HA3 -0.314 3.646 3.960 0.000 0.000 0.251 126 G C 0.142 175.062 174.900 0.034 0.000 0.998 126 G CA 0.486 45.603 45.100 0.029 0.000 0.621 126 G HN 0.747 nan 8.290 nan 0.000 0.524 127 R N 0.583 121.099 120.500 0.028 0.000 2.308 127 R HA 0.489 4.829 4.340 0.000 0.000 0.305 127 R C -0.376 175.954 176.300 0.050 0.000 1.053 127 R CA -0.669 55.448 56.100 0.029 0.000 0.957 127 R CB 0.648 30.953 30.300 0.009 0.000 1.022 127 R HN 0.098 nan 8.270 nan 0.000 0.461 128 N N 3.430 122.173 118.700 0.073 0.000 2.416 128 N HA 0.168 4.908 4.740 0.000 0.000 0.271 128 N C -1.092 174.466 175.510 0.081 0.000 1.245 128 N CA 0.123 53.255 53.050 0.137 0.000 0.940 128 N CB -0.019 38.536 38.487 0.112 0.000 1.175 128 N HN 0.677 nan 8.380 nan 0.000 0.483 129 I N 1.476 122.045 120.570 -0.001 0.000 2.741 129 I HA 0.287 4.457 4.170 0.000 0.000 0.288 129 I C 0.608 176.575 176.117 -0.251 0.000 1.482 129 I CA -0.338 60.913 61.300 -0.081 0.000 1.050 129 I CB 1.643 39.612 38.000 -0.051 0.000 1.388 129 I HN 0.610 nan 8.210 nan 0.000 0.428 130 G N 3.865 112.559 108.800 -0.177 0.000 2.234 130 G HA2 -0.189 3.771 3.960 0.000 0.000 0.235 130 G HA3 -0.189 3.771 3.960 0.000 0.000 0.235 130 G C 0.185 174.967 174.900 -0.197 0.000 0.997 130 G CA -0.350 44.635 45.100 -0.193 0.000 0.623 130 G HN 0.646 nan 8.290 nan 0.000 0.514 131 H N 2.165 121.242 119.070 0.011 0.000 3.026 131 H HA 0.280 4.836 4.556 0.000 0.000 0.289 131 H C -2.252 173.081 175.328 0.009 0.000 1.022 131 H CA -1.009 55.045 56.048 0.010 0.000 1.477 131 H CB 0.395 30.162 29.762 0.009 0.000 1.510 131 H HN 0.185 nan 8.280 nan 0.000 0.535 132 P HA -0.083 nan 4.420 nan 0.000 0.261 132 P C 0.363 177.702 177.300 0.065 0.000 1.183 132 P CA 0.097 63.232 63.100 0.059 0.000 0.761 132 P CB 0.379 32.109 31.700 0.050 0.000 0.785 133 I N 5.025 125.624 120.570 0.048 0.000 2.692 133 I HA 0.135 4.305 4.170 0.000 0.000 0.284 133 I C 0.859 176.994 176.117 0.030 0.000 1.159 133 I CA 0.251 61.576 61.300 0.041 0.000 1.423 133 I CB -0.375 37.645 38.000 0.033 0.000 1.380 133 I HN 0.301 nan 8.210 nan 0.000 0.580 134 I N 5.612 126.196 120.570 0.023 0.000 2.569 134 I HA 0.247 4.417 4.170 0.000 0.000 0.290 134 I C 0.158 176.278 176.117 0.006 0.000 1.088 134 I CA -0.302 61.005 61.300 0.012 0.000 1.047 134 I CB 2.079 40.080 38.000 0.003 0.000 1.237 134 I HN 0.569 nan 8.210 nan 0.000 0.421 135 Q N 2.641 122.444 119.800 0.005 0.000 2.081 135 Q HA 0.081 4.422 4.340 0.000 0.000 0.220 135 Q C -0.585 175.414 176.000 -0.001 0.000 0.775 135 Q CA -0.395 55.410 55.803 0.004 0.000 0.983 135 Q CB 1.209 29.954 28.738 0.011 0.000 1.188 135 Q HN 0.721 nan 8.270 nan 0.000 0.458 136 D N 0.464 120.860 120.400 -0.007 0.000 2.313 136 D HA 0.051 4.691 4.640 0.000 0.000 0.247 136 D C 0.215 176.501 176.300 -0.023 0.000 1.094 136 D CA -0.308 53.685 54.000 -0.012 0.000 0.925 136 D CB 1.248 42.039 40.800 -0.015 0.000 1.188 136 D HN -0.253 nan 8.370 nan 0.000 0.430 137 K N 0.208 120.597 120.400 -0.019 0.000 2.640 137 K HA -0.086 4.234 4.320 0.000 0.000 0.193 137 K C 0.434 177.014 176.600 -0.034 0.000 1.036 137 K CA 0.770 57.044 56.287 -0.021 0.000 0.962 137 K CB -0.181 32.311 32.500 -0.014 0.000 0.791 137 K HN 0.554 nan 8.250 nan 0.000 0.491 138 E N -1.561 118.607 120.200 -0.053 0.000 2.862 138 E HA 0.144 4.494 4.350 0.000 0.000 0.204 138 E C 0.294 176.833 176.600 -0.102 0.000 0.966 138 E CA 0.047 56.402 56.400 -0.075 0.000 1.257 138 E CB 0.536 30.182 29.700 -0.090 0.000 1.053 138 E HN 0.140 nan 8.360 nan 0.000 0.487 139 G N 2.412 111.163 108.800 -0.081 0.000 2.341 139 G HA2 -0.323 3.637 3.960 0.000 0.000 0.292 139 G HA3 -0.323 3.637 3.960 0.000 0.000 0.292 139 G C 0.619 175.441 174.900 -0.130 0.000 1.021 139 G CA 0.931 45.982 45.100 -0.081 0.000 0.905 139 G HN 0.266 nan 8.290 nan 0.000 0.508 140 N N 0.407 118.985 118.700 -0.202 0.000 2.368 140 N HA 0.258 4.998 4.740 0.000 0.000 0.178 140 N C 1.719 177.157 175.510 -0.121 0.000 1.021 140 N CA 1.715 54.532 53.050 -0.389 0.000 0.875 140 N CB 0.017 38.022 38.487 -0.804 0.000 1.020 140 N HN 1.515 nan 8.380 nan 0.000 0.433 141 G N 0.680 109.465 108.800 -0.025 0.000 2.660 141 G HA2 -0.256 3.704 3.960 0.000 0.000 0.215 141 G HA3 -0.256 3.704 3.960 0.000 0.000 0.215 141 G C -0.428 174.562 174.900 0.151 0.000 1.345 141 G CA -0.332 44.805 45.100 0.063 0.000 0.877 141 G HN 0.086 nan 8.290 nan 0.000 0.549 142 V N 0.750 120.735 119.914 0.119 0.000 2.763 142 V HA 0.302 4.422 4.120 0.000 0.000 0.306 142 V C 1.114 177.290 176.094 0.137 0.000 1.059 142 V CA 0.392 62.755 62.300 0.104 0.000 1.138 142 V CB 1.318 33.162 31.823 0.036 0.000 0.940 142 V HN 1.059 nan 8.190 nan 0.000 0.489 143 L N 6.593 127.865 121.223 0.082 0.000 2.385 143 L HA 0.313 4.654 4.340 0.000 0.000 0.285 143 L C 0.796 177.612 176.870 -0.092 0.000 1.125 143 L CA 0.583 55.373 54.840 -0.083 0.000 0.890 143 L CB -0.404 41.611 42.059 -0.073 0.000 1.251 143 L HN 0.576 nan 8.230 nan 0.000 0.445 144 I N 2.767 123.273 120.570 -0.108 0.000 2.252 144 I HA -0.127 4.043 4.170 0.000 0.000 0.245 144 I C 1.117 177.204 176.117 -0.050 0.000 1.102 144 I CA 0.932 62.197 61.300 -0.058 0.000 1.385 144 I CB -0.061 37.912 38.000 -0.045 0.000 1.064 144 I HN 0.679 nan 8.210 nan 0.000 0.414 145 C N -0.693 118.538 119.300 -0.115 0.000 3.314 145 C HA 0.445 4.905 4.460 0.000 0.000 0.344 145 C C -1.623 173.281 174.990 -0.142 0.000 1.461 145 C CA -0.872 58.092 59.018 -0.091 0.000 1.249 145 C CB 1.845 29.550 27.740 -0.057 0.000 1.632 145 C HN 0.173 nan 8.230 nan 0.000 0.452 146 K N 2.028 122.361 120.400 -0.112 0.000 2.507 146 K HA 0.694 5.014 4.320 0.000 0.000 0.251 146 K C -1.665 174.872 176.600 -0.105 0.000 0.943 146 K CA -0.294 55.925 56.287 -0.115 0.000 0.794 146 K CB 1.743 34.186 32.500 -0.095 0.000 1.188 146 K HN 0.528 nan 8.250 nan 0.000 0.428 147 L N 2.573 123.731 121.223 -0.109 0.000 2.329 147 L HA 0.544 4.884 4.340 0.000 0.000 0.279 147 L C 0.055 176.851 176.870 -0.124 0.000 1.014 147 L CA -0.912 53.853 54.840 -0.125 0.000 0.814 147 L CB 1.846 43.817 42.059 -0.147 0.000 1.257 147 L HN 0.483 nan 8.230 nan 0.000 0.424 148 R N 2.156 122.576 120.500 -0.134 0.000 2.573 148 R HA 0.283 4.623 4.340 0.000 0.000 0.272 148 R C -0.233 175.967 176.300 -0.167 0.000 1.009 148 R CA -0.804 55.225 56.100 -0.119 0.000 1.059 148 R CB 1.213 31.454 30.300 -0.097 0.000 1.112 148 R HN 0.491 nan 8.270 nan 0.000 0.517 149 K N 1.106 121.427 120.400 -0.132 0.000 2.472 149 K HA -0.006 4.314 4.320 0.000 0.000 0.280 149 K C 0.400 176.883 176.600 -0.195 0.000 1.028 149 K CA 1.530 57.725 56.287 -0.153 0.000 1.045 149 K CB 0.107 32.570 32.500 -0.062 0.000 0.902 149 K HN 0.818 nan 8.250 nan 0.000 0.478 150 G N 2.728 111.300 108.800 -0.379 0.000 2.284 150 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 150 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 150 G C -0.260 174.386 174.900 -0.424 0.000 1.009 150 G CA -0.151 44.767 45.100 -0.303 0.000 0.625 150 G HN 0.637 nan 8.290 nan 0.000 0.501 151 Q N 0.768 120.318 119.800 -0.416 0.000 2.354 151 Q HA 0.613 4.953 4.340 0.000 0.000 0.244 151 Q C -0.164 175.617 176.000 -0.365 0.000 0.969 151 Q CA 0.248 55.879 55.803 -0.287 0.000 0.885 151 Q CB 1.453 30.073 28.738 -0.196 0.000 1.241 151 Q HN 0.529 nan 8.270 nan 0.000 0.461 152 E N 1.050 121.171 120.200 -0.133 0.000 2.392 152 E HA 0.532 4.882 4.350 0.000 0.000 0.269 152 E C -1.879 174.729 176.600 0.012 0.000 0.924 152 E CA -0.903 55.494 56.400 -0.005 0.000 0.784 152 E CB 1.593 31.408 29.700 0.191 0.000 1.292 152 E HN 0.314 nan 8.360 nan 0.000 0.447 153 L N 2.843 124.092 121.223 0.043 0.000 2.534 153 L HA 0.362 4.702 4.340 0.000 0.000 0.259 153 L C -1.628 175.268 176.870 0.042 0.000 1.108 153 L CA -0.133 54.724 54.840 0.028 0.000 0.905 153 L CB 0.839 42.901 42.059 0.004 0.000 1.138 153 L HN 0.326 nan 8.230 nan 0.000 0.475 154 K N 4.201 124.627 120.400 0.044 0.000 2.253 154 K HA 0.637 4.957 4.320 0.000 0.000 0.277 154 K C -1.258 175.359 176.600 0.028 0.000 1.053 154 K CA -0.576 55.735 56.287 0.040 0.000 0.892 154 K CB 1.901 34.426 32.500 0.043 0.000 1.102 154 K HN 0.413 nan 8.250 nan 0.000 0.469 155 L N 1.524 122.761 121.223 0.024 0.000 2.350 155 L HA 0.511 4.851 4.340 0.000 0.000 0.260 155 L C -1.174 175.704 176.870 0.013 0.000 1.015 155 L CA -0.167 54.683 54.840 0.016 0.000 0.821 155 L CB 2.735 44.801 42.059 0.012 0.000 1.370 155 L HN 0.499 nan 8.230 nan 0.000 0.416 156 T N 1.418 115.976 114.554 0.006 0.000 3.050 156 T HA 0.453 4.803 4.350 0.000 0.000 0.310 156 T C -0.762 173.928 174.700 -0.016 0.000 0.978 156 T CA -0.467 61.635 62.100 0.002 0.000 1.013 156 T CB 0.569 69.444 68.868 0.012 0.000 1.000 156 T HN 0.611 nan 8.240 nan 0.000 0.447 157 C N 1.952 121.237 119.300 -0.025 0.000 2.380 157 C HA 0.915 5.375 4.460 0.000 0.000 0.393 157 C C 0.128 175.075 174.990 -0.073 0.000 1.284 157 C CA -0.715 58.274 59.018 -0.048 0.000 2.033 157 C CB 0.910 28.623 27.740 -0.045 0.000 2.165 157 C HN 0.699 nan 8.230 nan 0.000 0.540 158 V N 1.257 121.114 119.914 -0.095 0.000 2.555 158 V HA 0.518 4.638 4.120 0.000 0.000 0.283 158 V C 0.279 176.332 176.094 -0.068 0.000 1.020 158 V CA -0.238 61.983 62.300 -0.131 0.000 0.883 158 V CB 0.699 32.339 31.823 -0.306 0.000 1.030 158 V HN 1.155 nan 8.190 nan 0.000 0.448 159 A N 4.875 127.677 122.820 -0.031 0.000 2.386 159 A HA 0.780 5.100 4.320 0.000 0.000 0.248 159 A C 0.078 177.699 177.584 0.061 0.000 1.082 159 A CA 0.125 52.173 52.037 0.018 0.000 0.789 159 A CB 0.590 19.595 19.000 0.008 0.000 1.025 159 A HN 0.798 nan 8.150 nan 0.000 0.490 160 K N 0.154 120.649 120.400 0.159 0.000 2.533 160 K HA 0.347 4.667 4.320 0.000 0.000 0.272 160 K C -1.036 175.671 176.600 0.179 0.000 0.985 160 K CA -0.892 55.487 56.287 0.153 0.000 0.876 160 K CB 2.233 34.837 32.500 0.174 0.000 1.452 160 K HN 0.671 nan 8.250 nan 0.000 0.439 161 K N 0.867 121.250 120.400 -0.029 0.000 2.297 161 K HA 0.376 4.696 4.320 0.000 0.000 0.286 161 K C -0.497 175.865 176.600 -0.397 0.000 1.053 161 K CA -0.090 56.056 56.287 -0.235 0.000 0.940 161 K CB 0.677 32.838 32.500 -0.566 0.000 1.019 161 K HN 0.753 nan 8.250 nan 0.000 0.475 162 G N 3.322 111.582 108.800 -0.900 0.000 2.727 162 G HA2 0.600 4.560 3.960 0.000 0.000 0.289 162 G HA3 0.600 4.560 3.960 0.000 0.000 0.289 162 G C -1.523 172.876 174.900 -0.834 0.000 1.418 162 G CA -0.717 43.329 45.100 -1.757 0.000 0.818 162 G HN 0.579 nan 8.290 nan 0.000 0.486 163 I N -0.319 119.957 120.570 -0.491 0.000 2.934 163 I HA 0.465 4.635 4.170 0.000 0.000 0.306 163 I C 1.503 177.754 176.117 0.223 0.000 1.110 163 I CA -0.900 60.394 61.300 -0.011 0.000 1.019 163 I CB 2.496 40.478 38.000 -0.029 0.000 1.227 163 I HN 0.648 nan 8.210 nan 0.000 0.434 164 A N 3.684 126.632 122.820 0.214 0.000 1.908 164 A HA -0.182 4.138 4.320 0.000 0.000 0.218 164 A C 1.982 179.670 177.584 0.173 0.000 1.181 164 A CA 1.677 53.846 52.037 0.220 0.000 0.627 164 A CB -0.459 18.625 19.000 0.140 0.000 0.818 164 A HN 0.790 nan 8.150 nan 0.000 0.445 165 K N -0.842 119.619 120.400 0.102 0.000 2.127 165 K HA -0.240 4.080 4.320 0.000 0.000 0.208 165 K C 2.087 178.741 176.600 0.089 0.000 1.047 165 K CA 1.830 58.154 56.287 0.062 0.000 0.927 165 K CB -0.115 32.397 32.500 0.019 0.000 0.716 165 K HN 0.741 nan 8.250 nan 0.000 0.450 166 E N -0.584 119.705 120.200 0.148 0.000 2.112 166 E HA -0.082 4.268 4.350 0.000 0.000 0.190 166 E C -0.114 176.713 176.600 0.379 0.000 0.979 166 E CA 0.650 57.180 56.400 0.217 0.000 0.814 166 E CB 0.336 30.136 29.700 0.167 0.000 0.762 166 E HN 0.264 nan 8.360 nan 0.000 0.460 167 H N -3.086 116.200 119.070 0.360 0.000 3.140 167 H HA 0.326 4.882 4.556 0.000 0.000 0.336 167 H C -0.353 175.081 175.328 0.177 0.000 1.142 167 H CA 0.124 56.309 56.048 0.228 0.000 1.308 167 H CB 1.391 31.235 29.762 0.137 0.000 1.970 167 H HN 0.004 nan 8.280 nan 0.000 0.521 168 A N 3.855 126.825 122.820 0.250 0.000 2.225 168 A HA -0.141 4.179 4.320 0.000 0.000 0.215 168 A C 1.945 179.643 177.584 0.190 0.000 1.164 168 A CA 1.395 53.549 52.037 0.195 0.000 0.710 168 A CB -0.516 18.531 19.000 0.079 0.000 0.780 168 A HN 0.747 nan 8.150 nan 0.000 0.473 169 K N -1.761 118.753 120.400 0.189 0.000 2.155 169 K HA -0.120 4.200 4.320 0.000 0.000 0.203 169 K C 1.213 177.727 176.600 -0.143 0.000 1.052 169 K CA 0.907 57.094 56.287 -0.167 0.000 0.948 169 K CB -0.221 31.921 32.500 -0.596 0.000 0.728 169 K HN 0.563 nan 8.250 nan 0.000 0.448 170 W N 2.791 124.119 121.300 0.047 0.000 3.292 170 W HA 0.226 4.886 4.660 0.000 0.000 0.263 170 W C 0.357 176.902 176.519 0.043 0.000 1.318 170 W CA 0.069 57.436 57.345 0.037 0.000 1.663 170 W CB -0.440 29.054 29.460 0.056 0.000 1.114 170 W HN 0.128 nan 8.180 nan 0.000 0.706 171 G N 2.198 111.127 108.800 0.214 0.000 2.355 171 G HA2 0.189 4.149 3.960 0.000 0.000 0.276 171 G HA3 0.189 4.149 3.960 0.000 0.000 0.276 171 G C -1.169 173.796 174.900 0.107 0.000 1.198 171 G CA -0.653 44.536 45.100 0.148 0.000 0.876 171 G HN -0.104 nan 8.290 nan 0.000 0.478 172 P HA 0.110 nan 4.420 nan 0.000 0.230 172 P C 0.906 178.246 177.300 0.065 0.000 1.168 172 P CA 0.475 63.622 63.100 0.078 0.000 0.793 172 P CB 0.618 32.364 31.700 0.077 0.000 0.851 173 A N -0.095 122.765 122.820 0.066 0.000 2.271 173 A HA 0.611 4.931 4.320 0.000 0.000 0.288 173 A C 1.210 178.823 177.584 0.049 0.000 1.094 173 A CA 0.212 52.285 52.037 0.060 0.000 0.828 173 A CB 0.602 19.640 19.000 0.064 0.000 1.091 173 A HN 0.110 nan 8.150 nan 0.000 0.493 174 A N -0.622 122.225 122.820 0.045 0.000 2.066 174 A HA 0.705 5.025 4.320 0.000 0.000 0.198 174 A C 0.723 178.326 177.584 0.031 0.000 1.405 174 A CA 1.285 53.343 52.037 0.035 0.000 0.973 174 A CB -0.062 18.958 19.000 0.032 0.000 1.026 174 A HN 2.460 nan 8.150 nan 0.000 0.474 175 A N -1.008 121.833 122.820 0.036 0.000 2.544 175 A HA 0.641 4.961 4.320 0.000 0.000 0.291 175 A C -1.871 175.738 177.584 0.043 0.000 1.055 175 A CA -0.316 51.741 52.037 0.032 0.000 0.651 175 A CB 0.185 19.201 19.000 0.027 0.000 1.296 175 A HN 0.399 nan 8.150 nan 0.000 0.431 176 I N 1.578 122.175 120.570 0.044 0.000 2.605 176 I HA 0.173 4.343 4.170 0.000 0.000 0.276 176 I C -0.313 175.852 176.117 0.080 0.000 1.161 176 I CA -0.241 61.096 61.300 0.062 0.000 1.064 176 I CB 1.585 39.631 38.000 0.077 0.000 1.238 176 I HN 0.787 nan 8.210 nan 0.000 0.487 177 E N 4.796 125.028 120.200 0.054 0.000 2.437 177 E HA 0.255 4.606 4.350 0.000 0.000 0.263 177 E C -1.146 175.534 176.600 0.134 0.000 1.030 177 E CA 0.595 57.032 56.400 0.061 0.000 0.934 177 E CB 1.182 30.888 29.700 0.009 0.000 0.943 177 E HN 0.367 nan 8.360 nan 0.000 0.444 178 F N 1.482 121.415 119.950 -0.029 0.000 2.623 178 F HA 0.282 4.809 4.527 0.000 0.000 0.323 178 F C -0.889 174.929 175.800 0.030 0.000 1.158 178 F CA -0.337 57.665 58.000 0.004 0.000 1.030 178 F CB 1.592 40.593 39.000 0.002 0.000 1.280 178 F HN 0.534 nan 8.300 nan 0.000 0.474 179 E N 4.342 124.466 120.200 -0.127 0.000 2.437 179 E HA 0.581 4.931 4.350 0.000 0.000 0.280 179 E C -2.123 174.546 176.600 0.115 0.000 1.044 179 E CA -0.679 55.715 56.400 -0.010 0.000 0.826 179 E CB 2.660 32.320 29.700 -0.066 0.000 1.358 179 E HN 0.579 nan 8.360 nan 0.000 0.459 180 Y N 0.075 120.444 120.300 0.115 0.000 2.604 180 Y HA 0.424 4.974 4.550 0.000 0.000 0.331 180 Y C -0.870 175.068 175.900 0.063 0.000 1.158 180 Y CA -0.973 57.214 58.100 0.144 0.000 1.056 180 Y CB 0.664 39.276 38.460 0.253 0.000 1.330 180 Y HN 0.633 nan 8.280 nan 0.000 0.457 181 D N 2.515 123.111 120.400 0.327 0.000 2.697 181 D HA -0.141 4.499 4.640 0.000 0.000 0.235 181 D C -1.479 174.856 176.300 0.058 0.000 1.167 181 D CA 1.080 55.206 54.000 0.210 0.000 0.656 181 D CB 0.037 41.002 40.800 0.274 0.000 1.025 181 D HN 0.576 nan 8.370 nan 0.000 0.419 182 P HA -0.180 nan 4.420 nan 0.000 0.218 182 P C 0.247 177.350 177.300 -0.328 0.000 1.146 182 P CA 1.260 64.189 63.100 -0.284 0.000 0.820 182 P CB -0.051 31.371 31.700 -0.464 0.000 0.778 183 W N 0.751 122.033 121.300 -0.030 0.000 2.314 183 W HA 0.309 4.969 4.660 0.000 0.000 0.310 183 W C 0.850 177.384 176.519 0.026 0.000 1.075 183 W CA -0.814 56.523 57.345 -0.013 0.000 1.253 183 W CB 0.074 29.527 29.460 -0.012 0.000 1.238 183 W HN -0.208 nan 8.180 nan 0.000 0.440 184 N N 3.167 121.999 118.700 0.221 0.000 3.058 184 N HA -0.091 4.649 4.740 0.000 0.000 0.317 184 N C 1.064 176.710 175.510 0.227 0.000 1.266 184 N CA 0.609 53.791 53.050 0.219 0.000 1.145 184 N CB 0.065 38.722 38.487 0.283 0.000 1.426 184 N HN 0.357 nan 8.380 nan 0.000 0.561 185 K N -0.551 119.978 120.400 0.216 0.000 2.097 185 K HA -0.047 4.273 4.320 0.000 0.000 0.205 185 K C 1.085 177.830 176.600 0.243 0.000 1.050 185 K CA 0.911 57.315 56.287 0.196 0.000 0.938 185 K CB 0.122 32.691 32.500 0.115 0.000 0.718 185 K HN 0.194 nan 8.250 nan 0.000 0.442 186 L N 1.236 122.550 121.223 0.152 0.000 2.376 186 L HA -0.015 4.325 4.340 0.000 0.000 0.219 186 L C 0.087 177.172 176.870 0.360 0.000 1.133 186 L CA 1.121 56.045 54.840 0.141 0.000 0.816 186 L CB -0.639 41.248 42.059 -0.288 0.000 0.933 186 L HN 0.124 nan 8.230 nan 0.000 0.449 187 K N -0.397 120.183 120.400 0.299 0.000 3.393 187 K HA -0.264 4.056 4.320 0.000 0.000 0.272 187 K C 0.708 177.493 176.600 0.307 0.000 1.004 187 K CA 0.426 56.862 56.287 0.248 0.000 0.764 187 K CB -1.711 30.861 32.500 0.119 0.000 1.373 187 K HN 0.537 nan 8.250 nan 0.000 0.458 188 H N -1.276 117.898 119.070 0.172 0.000 2.525 188 H HA 0.004 4.560 4.556 0.000 0.000 0.275 188 H C 0.850 176.205 175.328 0.046 0.000 0.984 188 H CA 0.680 56.818 56.048 0.150 0.000 1.264 188 H CB 0.765 30.686 29.762 0.266 0.000 1.432 188 H HN 0.209 nan 8.280 nan 0.000 0.549 189 T N -0.009 114.606 114.554 0.101 0.000 2.893 189 T HA 0.103 4.453 4.350 0.000 0.000 0.291 189 T C -1.523 173.116 174.700 -0.102 0.000 1.028 189 T CA -0.898 61.147 62.100 -0.093 0.000 0.995 189 T CB 1.874 70.552 68.868 -0.317 0.000 1.051 189 T HN 0.061 nan 8.240 nan 0.000 0.470 190 D N 2.721 123.056 120.400 -0.108 0.000 2.392 190 D HA 0.260 4.900 4.640 0.000 0.000 0.228 190 D C -0.916 175.374 176.300 -0.017 0.000 1.074 190 D CA -0.284 53.718 54.000 0.003 0.000 0.838 190 D CB 0.327 41.153 40.800 0.044 0.000 1.067 190 D HN 0.439 nan 8.370 nan 0.000 0.511 191 Y N 2.340 122.657 120.300 0.029 0.000 2.465 191 Y HA 0.127 4.677 4.550 0.000 0.000 0.331 191 Y C 0.521 176.675 175.900 0.423 0.000 1.102 191 Y CA -0.461 57.681 58.100 0.071 0.000 1.358 191 Y CB 0.508 38.903 38.460 -0.109 0.000 1.213 191 Y HN 0.392 nan 8.280 nan 0.000 0.525 192 W N 7.177 128.769 121.300 0.487 0.000 2.218 192 W HA 0.419 5.079 4.660 0.000 0.000 0.326 192 W C -1.174 175.692 176.519 0.579 0.000 1.276 192 W CA -0.452 57.127 57.345 0.390 0.000 1.210 192 W CB 0.360 30.008 29.460 0.313 0.000 1.143 192 W HN 0.499 nan 8.180 nan 0.000 0.563 193 Y N 1.572 121.687 120.300 -0.307 0.000 2.689 193 Y HA 0.399 4.949 4.550 0.000 0.000 0.333 193 Y C 0.059 175.543 175.900 -0.693 0.000 1.208 193 Y CA -1.285 56.660 58.100 -0.258 0.000 1.055 193 Y CB 0.988 39.469 38.460 0.035 0.000 1.304 193 Y HN 0.470 nan 8.280 nan 0.000 0.455 194 E N -0.146 119.969 120.200 -0.142 0.000 2.175 194 E HA 0.091 4.441 4.350 0.000 0.000 0.195 194 E C 0.722 177.368 176.600 0.076 0.000 0.934 194 E CA 0.936 57.244 56.400 -0.153 0.000 0.870 194 E CB 0.464 30.150 29.700 -0.023 0.000 0.838 194 E HN 0.822 nan 8.360 nan 0.000 0.474 195 Q N -0.820 119.089 119.800 0.183 0.000 2.599 195 Q HA 0.113 4.453 4.340 0.000 0.000 0.229 195 Q C -0.295 175.736 176.000 0.052 0.000 0.800 195 Q CA 0.066 55.949 55.803 0.134 0.000 0.937 195 Q CB 1.200 29.971 28.738 0.055 0.000 1.285 195 Q HN -0.071 nan 8.270 nan 0.000 0.600 196 D N -0.142 120.262 120.400 0.006 0.000 2.593 196 D HA 0.225 4.865 4.640 0.000 0.000 0.251 196 D C 0.088 176.333 176.300 -0.091 0.000 1.140 196 D CA -0.122 53.800 54.000 -0.129 0.000 0.855 196 D CB 1.965 42.734 40.800 -0.053 0.000 1.267 196 D HN -0.030 nan 8.370 nan 0.000 0.532 197 S N 2.443 117.973 115.700 -0.283 0.000 2.351 197 S HA -0.175 4.295 4.470 0.000 0.000 0.220 197 S C 2.063 176.711 174.600 0.080 0.000 1.035 197 S CA 1.370 59.568 58.200 -0.002 0.000 1.031 197 S CB -0.263 62.859 63.200 -0.131 0.000 0.928 197 S HN 0.672 nan 8.310 nan 0.000 0.433 198 A N 2.225 125.021 122.820 -0.040 0.000 1.892 198 A HA -0.186 4.134 4.320 0.000 0.000 0.218 198 A C 2.080 179.682 177.584 0.029 0.000 1.188 198 A CA 1.701 53.728 52.037 -0.017 0.000 0.631 198 A CB -0.552 18.438 19.000 -0.016 0.000 0.822 198 A HN 0.481 nan 8.150 nan 0.000 0.447 199 K N -0.556 119.857 120.400 0.021 0.000 2.211 199 K HA -0.106 4.214 4.320 0.000 0.000 0.203 199 K C 1.739 178.358 176.600 0.031 0.000 1.050 199 K CA 1.415 57.716 56.287 0.024 0.000 0.945 199 K CB -0.091 32.415 32.500 0.010 0.000 0.732 199 K HN 0.659 nan 8.250 nan 0.000 0.451 200 E N -0.617 119.617 120.200 0.057 0.000 2.190 200 E HA -0.051 4.299 4.350 0.000 0.000 0.191 200 E C -0.247 176.302 176.600 -0.084 0.000 0.978 200 E CA 0.267 56.663 56.400 -0.006 0.000 0.839 200 E CB 0.184 29.894 29.700 0.016 0.000 0.787 200 E HN 0.181 nan 8.360 nan 0.000 0.473 201 W N 2.453 123.770 121.300 0.028 0.000 2.316 201 W HA 0.283 4.943 4.660 0.000 0.000 0.308 201 W C -2.081 174.411 176.519 -0.046 0.000 1.106 201 W CA -2.189 55.169 57.345 0.020 0.000 1.262 201 W CB 0.449 29.912 29.460 0.003 0.000 1.233 201 W HN -0.108 nan 8.180 nan 0.000 0.447 202 P HA -0.106 nan 4.420 nan 0.000 0.266 202 P C -0.662 176.653 177.300 0.024 0.000 1.193 202 P CA -0.001 63.143 63.100 0.074 0.000 0.770 202 P CB 0.586 32.323 31.700 0.062 0.000 0.836 203 Q N 1.586 121.352 119.800 -0.056 0.000 2.322 203 Q HA 0.264 4.604 4.340 0.000 0.000 0.256 203 Q C 0.177 176.081 176.000 -0.160 0.000 0.960 203 Q CA -0.445 55.249 55.803 -0.182 0.000 0.934 203 Q CB 0.479 29.103 28.738 -0.190 0.000 1.200 203 Q HN 0.612 nan 8.270 nan 0.000 0.435 204 S N 3.068 118.645 115.700 -0.205 0.000 2.596 204 S HA 0.074 4.544 4.470 0.000 0.000 0.260 204 S C 0.891 175.387 174.600 -0.175 0.000 1.336 204 S CA -0.326 57.773 58.200 -0.168 0.000 0.993 204 S CB 0.998 64.081 63.200 -0.196 0.000 0.923 204 S HN 0.729 nan 8.310 nan 0.000 0.567 205 K N 1.365 121.683 120.400 -0.136 0.000 1.990 205 K HA -0.201 4.119 4.320 0.000 0.000 0.225 205 K C 1.419 177.940 176.600 -0.132 0.000 1.053 205 K CA 2.111 58.338 56.287 -0.101 0.000 0.982 205 K CB -0.738 31.687 32.500 -0.125 0.000 0.734 205 K HN 0.677 nan 8.250 nan 0.000 0.448 206 N N 0.742 119.230 118.700 -0.354 0.000 2.735 206 N HA -0.113 4.627 4.740 0.000 0.000 0.200 206 N C 0.950 176.300 175.510 -0.266 0.000 1.383 206 N CA 0.579 53.307 53.050 -0.536 0.000 0.939 206 N CB -0.769 37.005 38.487 -1.188 0.000 1.074 206 N HN 0.261 nan 8.380 nan 0.000 0.449 207 C N -0.266 118.935 119.300 -0.166 0.000 2.514 207 C HA 0.065 4.526 4.460 0.000 0.000 0.271 207 C C 2.445 177.655 174.990 0.366 0.000 1.399 207 C CA -0.280 58.675 59.018 -0.105 0.000 1.765 207 C CB -0.667 26.764 27.740 -0.515 0.000 1.893 207 C HN 0.522 nan 8.230 nan 0.000 0.531 208 E N -0.145 120.240 120.200 0.308 0.000 2.158 208 E HA -0.110 4.240 4.350 0.000 0.000 0.191 208 E C 0.827 177.590 176.600 0.271 0.000 0.982 208 E CA 0.976 57.543 56.400 0.279 0.000 0.823 208 E CB -0.002 29.819 29.700 0.202 0.000 0.766 208 E HN 0.723 nan 8.360 nan 0.000 0.468 209 Y N 0.742 121.114 120.300 0.121 0.000 2.519 209 Y HA 0.264 4.814 4.550 0.000 0.000 0.311 209 Y C 0.248 176.260 175.900 0.186 0.000 1.207 209 Y CA 0.356 58.552 58.100 0.160 0.000 1.289 209 Y CB 0.012 38.626 38.460 0.256 0.000 1.059 209 Y HN -0.001 nan 8.280 nan 0.000 0.507 210 E N -0.708 119.705 120.200 0.355 0.000 2.433 210 E HA 0.236 4.586 4.350 0.000 0.000 0.278 210 E C -1.559 175.123 176.600 0.137 0.000 0.976 210 E CA -0.841 55.730 56.400 0.285 0.000 0.793 210 E CB 1.362 31.302 29.700 0.400 0.000 1.311 210 E HN -0.075 nan 8.360 nan 0.000 0.460 211 D N 3.096 123.477 120.400 -0.032 0.000 2.280 211 D HA 0.263 4.904 4.640 0.000 0.000 0.243 211 D C -2.336 173.651 176.300 -0.523 0.000 1.129 211 D CA -1.383 52.490 54.000 -0.211 0.000 0.848 211 D CB 1.266 41.986 40.800 -0.134 0.000 1.107 211 D HN 0.121 nan 8.370 nan 0.000 0.471 212 P HA 0.085 nan 4.420 nan 0.000 0.265 212 P C -2.151 174.797 177.300 -0.587 0.000 1.193 212 P CA -0.770 61.575 63.100 -1.259 0.000 0.765 212 P CB -0.040 30.933 31.700 -1.212 0.000 0.823 213 P HA 0.011 nan 4.420 nan 0.000 0.270 213 P C -0.734 176.461 177.300 -0.176 0.000 1.227 213 P CA 0.176 63.154 63.100 -0.205 0.000 0.788 213 P CB 0.634 32.278 31.700 -0.092 0.000 0.926 214 N N 1.179 119.811 118.700 -0.114 0.000 2.408 214 N HA 0.059 4.799 4.740 0.000 0.000 0.280 214 N C 1.125 176.603 175.510 -0.053 0.000 1.002 214 N CA -0.433 52.563 53.050 -0.090 0.000 0.907 214 N CB 1.262 39.700 38.487 -0.080 0.000 1.161 214 N HN 0.438 nan 8.380 nan 0.000 0.488 215 E N 1.926 122.099 120.200 -0.046 0.000 2.485 215 E HA -0.314 4.036 4.350 0.000 0.000 0.251 215 E C 1.438 178.032 176.600 -0.010 0.000 1.042 215 E CA 2.327 58.712 56.400 -0.025 0.000 1.158 215 E CB -0.430 29.256 29.700 -0.024 0.000 1.065 215 E HN 0.760 nan 8.360 nan 0.000 0.502 216 G N 1.427 110.220 108.800 -0.012 0.000 2.650 216 G HA2 -0.116 3.844 3.960 0.000 0.000 0.214 216 G HA3 -0.116 3.844 3.960 0.000 0.000 0.214 216 G C -0.074 174.828 174.900 0.003 0.000 1.136 216 G CA 0.195 45.294 45.100 -0.002 0.000 0.789 216 G HN 0.131 nan 8.290 nan 0.000 0.536 217 D N 2.292 122.688 120.400 -0.008 0.000 2.472 217 D HA 0.179 4.819 4.640 0.000 0.000 0.248 217 D C -1.471 174.842 176.300 0.021 0.000 1.174 217 D CA -0.663 53.330 54.000 -0.011 0.000 0.883 217 D CB 0.953 41.731 40.800 -0.036 0.000 1.149 217 D HN 0.221 nan 8.370 nan 0.000 0.488 218 P HA 0.064 nan 4.420 nan 0.000 0.273 218 P C -0.092 177.275 177.300 0.111 0.000 1.250 218 P CA -0.642 62.510 63.100 0.087 0.000 0.793 218 P CB 0.488 32.240 31.700 0.086 0.000 1.011 219 F N 1.390 121.370 119.950 0.050 0.000 2.578 219 F HA 0.013 4.540 4.527 0.000 0.000 0.381 219 F C 0.747 176.550 175.800 0.004 0.000 1.069 219 F CA -0.206 57.827 58.000 0.056 0.000 1.231 219 F CB -0.352 38.715 39.000 0.111 0.000 1.086 219 F HN 0.172 nan 8.300 nan 0.000 0.564 220 D N 6.710 126.639 120.400 -0.785 0.000 2.416 220 D HA -0.074 4.567 4.640 0.000 0.000 0.240 220 D C 0.532 176.164 176.300 -1.114 0.000 1.250 220 D CA -0.117 53.404 54.000 -0.799 0.000 0.967 220 D CB -0.098 40.400 40.800 -0.503 0.000 1.059 220 D HN 0.623 nan 8.370 nan 0.000 0.512 221 Y N 1.711 121.625 120.300 -0.643 0.000 2.578 221 Y HA 0.203 4.753 4.550 0.000 0.000 0.297 221 Y C 1.233 177.054 175.900 -0.131 0.000 1.176 221 Y CA 0.131 58.039 58.100 -0.321 0.000 1.315 221 Y CB -0.028 38.468 38.460 0.060 0.000 1.031 221 Y HN 0.105 nan 8.280 nan 0.000 0.524 222 K N 0.500 120.791 120.400 -0.181 0.000 2.373 222 K HA 0.442 4.762 4.320 0.000 0.000 0.200 222 K C 0.596 177.153 176.600 -0.072 0.000 1.054 222 K CA 0.240 56.507 56.287 -0.033 0.000 1.065 222 K CB 0.561 33.030 32.500 -0.052 0.000 0.886 222 K HN 0.233 nan 8.250 nan 0.000 0.546 223 A N 1.901 124.631 122.820 -0.151 0.000 2.477 223 A HA 0.070 4.390 4.320 0.000 0.000 0.246 223 A C 0.110 177.664 177.584 -0.050 0.000 1.078 223 A CA 0.263 52.230 52.037 -0.116 0.000 0.770 223 A CB 0.342 19.245 19.000 -0.161 0.000 1.011 223 A HN 0.160 nan 8.150 nan 0.000 0.494 224 Q N -0.076 119.700 119.800 -0.040 0.000 2.527 224 Q HA 0.646 4.986 4.340 0.000 0.000 0.220 224 Q C -0.352 175.610 176.000 -0.063 0.000 1.014 224 Q CA -0.714 55.084 55.803 -0.008 0.000 0.978 224 Q CB 1.830 30.575 28.738 0.012 0.000 1.245 224 Q HN 0.853 nan 8.270 nan 0.000 0.513 225 A N 2.298 125.087 122.820 -0.052 0.000 2.412 225 A HA 0.317 4.638 4.320 0.000 0.000 0.334 225 A C -0.863 176.596 177.584 -0.209 0.000 1.419 225 A CA -0.531 51.401 52.037 -0.175 0.000 0.930 225 A CB -0.181 18.674 19.000 -0.242 0.000 1.149 225 A HN 0.600 nan 8.150 nan 0.000 0.515 226 D N 0.371 120.528 120.400 -0.404 0.000 2.497 226 D HA 0.603 5.243 4.640 0.000 0.000 0.243 226 D C -0.855 174.902 176.300 -0.904 0.000 1.039 226 D CA -0.485 53.170 54.000 -0.574 0.000 1.052 226 D CB 0.941 41.594 40.800 -0.244 0.000 1.344 226 D HN 0.291 nan 8.370 nan 0.000 0.553 227 T N -0.114 113.906 114.554 -0.890 0.000 2.422 227 T HA -0.112 4.238 4.350 0.000 0.000 0.524 227 T C -1.091 173.089 174.700 -0.866 0.000 0.835 227 T CA 0.059 61.749 62.100 -0.683 0.000 2.787 227 T CB -1.906 66.762 68.868 -0.334 0.000 1.749 227 T HN 0.349 nan 8.240 nan 0.000 0.524 228 F N 2.192 121.990 119.950 -0.254 0.000 2.493 228 F HA 0.538 5.065 4.527 0.000 0.000 0.329 228 F C 0.176 175.718 175.800 -0.429 0.000 1.126 228 F CA -1.212 56.620 58.000 -0.279 0.000 0.937 228 F CB 1.215 39.983 39.000 -0.388 0.000 1.146 228 F HN 0.364 nan 8.300 nan 0.000 0.442 229 Y N 4.125 124.310 120.300 -0.191 0.000 2.691 229 Y HA 0.370 4.920 4.550 0.000 0.000 0.338 229 Y C 0.467 176.160 175.900 -0.345 0.000 1.148 229 Y CA -0.769 57.176 58.100 -0.259 0.000 1.430 229 Y CB -0.170 38.137 38.460 -0.254 0.000 1.303 229 Y HN 0.522 nan 8.280 nan 0.000 0.499 230 M N 1.333 120.673 119.600 -0.434 0.000 2.082 230 M HA 0.340 4.820 4.480 0.000 0.000 0.218 230 M C 0.060 176.077 176.300 -0.471 0.000 1.175 230 M CA -0.553 54.442 55.300 -0.509 0.000 0.985 230 M CB 0.710 32.838 32.600 -0.788 0.000 1.250 230 M HN 0.500 nan 8.290 nan 0.000 0.547 231 N N -0.057 118.422 118.700 -0.369 0.000 4.849 231 N HA 0.115 4.855 4.740 0.000 0.000 0.165 231 N C -2.413 173.089 175.510 -0.014 0.000 1.128 231 N CA -0.094 52.870 53.050 -0.143 0.000 1.014 231 N CB 0.533 38.983 38.487 -0.063 0.000 1.597 231 N HN 0.359 nan 8.380 nan 0.000 0.955 232 V N 2.493 122.462 119.914 0.093 0.000 2.567 232 V HA 0.471 4.591 4.120 0.000 0.000 0.289 232 V C 0.530 176.684 176.094 0.099 0.000 1.049 232 V CA -0.404 61.971 62.300 0.124 0.000 0.969 232 V CB 1.601 33.547 31.823 0.205 0.000 0.995 232 V HN 0.537 nan 8.190 nan 0.000 0.471 233 E N 2.154 122.400 120.200 0.077 0.000 2.182 233 E HA 0.347 4.697 4.350 0.000 0.000 0.258 233 E C -0.734 175.901 176.600 0.059 0.000 0.879 233 E CA -0.139 56.298 56.400 0.062 0.000 0.754 233 E CB 1.777 31.506 29.700 0.047 0.000 1.162 233 E HN 0.693 nan 8.360 nan 0.000 0.419 234 S N 2.403 118.138 115.700 0.058 0.000 2.601 234 S HA 0.117 4.588 4.470 0.000 0.000 0.271 234 S C 0.711 175.337 174.600 0.043 0.000 1.305 234 S CA -0.443 57.789 58.200 0.053 0.000 1.022 234 S CB 1.662 64.893 63.200 0.052 0.000 0.940 234 S HN 0.427 nan 8.310 nan 0.000 0.525 235 V N 3.597 123.536 119.914 0.041 0.000 3.354 235 V HA 0.381 4.501 4.120 0.000 0.000 0.258 235 V C 1.433 177.544 176.094 0.029 0.000 1.159 235 V CA 1.716 64.035 62.300 0.032 0.000 1.125 235 V CB -0.251 31.590 31.823 0.029 0.000 0.774 235 V HN 1.278 nan 8.190 nan 0.000 0.464 236 G N -0.072 108.748 108.800 0.034 0.000 2.428 236 G HA2 -0.265 3.695 3.960 0.000 0.000 0.199 236 G HA3 -0.265 3.695 3.960 0.000 0.000 0.199 236 G C 1.133 176.056 174.900 0.037 0.000 1.005 236 G CA 0.722 45.842 45.100 0.033 0.000 0.671 236 G HN 0.962 nan 8.290 nan 0.000 0.485 237 S N -0.082 115.641 115.700 0.040 0.000 2.500 237 S HA 0.409 4.879 4.470 0.000 0.000 0.239 237 S C 0.784 175.412 174.600 0.047 0.000 0.989 237 S CA 1.165 59.392 58.200 0.045 0.000 0.951 237 S CB 0.161 63.392 63.200 0.053 0.000 0.759 237 S HN 0.769 nan 8.310 nan 0.000 0.523 238 I N 0.640 121.237 120.570 0.044 0.000 2.743 238 I HA 0.345 4.515 4.170 0.000 0.000 0.292 238 I C -3.044 173.096 176.117 0.039 0.000 1.343 238 I CA -2.591 58.734 61.300 0.041 0.000 1.038 238 I CB 2.618 40.644 38.000 0.043 0.000 1.311 238 I HN -0.199 nan 8.210 nan 0.000 0.426 239 P HA 0.017 nan 4.420 nan 0.000 0.263 239 P C 1.044 178.367 177.300 0.037 0.000 1.195 239 P CA -0.131 62.989 63.100 0.032 0.000 0.762 239 P CB 0.581 32.297 31.700 0.025 0.000 0.799 240 V N 4.170 124.109 119.914 0.043 0.000 2.226 240 V HA -0.399 3.721 4.120 0.000 0.000 0.254 240 V C 2.100 178.224 176.094 0.050 0.000 1.065 240 V CA 2.505 64.838 62.300 0.054 0.000 1.039 240 V CB -1.627 30.233 31.823 0.061 0.000 0.653 240 V HN 0.646 nan 8.190 nan 0.000 0.450 241 D N -0.518 119.903 120.400 0.036 0.000 2.191 241 D HA -0.323 4.317 4.640 0.000 0.000 0.195 241 D C 1.965 178.271 176.300 0.009 0.000 1.003 241 D CA 2.019 56.028 54.000 0.015 0.000 0.867 241 D CB -0.371 40.431 40.800 0.005 0.000 0.926 241 D HN 0.517 nan 8.370 nan 0.000 0.450 242 Q N 0.654 120.466 119.800 0.020 0.000 2.046 242 Q HA -0.048 4.292 4.340 0.000 0.000 0.200 242 Q C 2.851 178.868 176.000 0.028 0.000 0.975 242 Q CA 0.511 56.325 55.803 0.019 0.000 0.836 242 Q CB -0.729 28.023 28.738 0.023 0.000 0.896 242 Q HN 0.320 nan 8.270 nan 0.000 0.428 243 V N 0.564 120.504 119.914 0.044 0.000 2.233 243 V HA -0.316 3.805 4.120 0.000 0.000 0.252 243 V C 2.535 178.665 176.094 0.059 0.000 1.063 243 V CA 2.051 64.386 62.300 0.058 0.000 1.032 243 V CB -0.976 30.891 31.823 0.074 0.000 0.645 243 V HN 0.111 nan 8.190 nan 0.000 0.446 244 V N -0.626 119.326 119.914 0.062 0.000 2.219 244 V HA -0.284 3.836 4.120 0.000 0.000 0.248 244 V C 2.315 178.415 176.094 0.010 0.000 1.053 244 V CA 2.190 64.518 62.300 0.047 0.000 1.009 244 V CB -0.733 31.077 31.823 -0.021 0.000 0.636 244 V HN 0.376 nan 8.190 nan 0.000 0.445 245 V N 0.284 120.190 119.914 -0.013 0.000 2.225 245 V HA -0.411 3.709 4.120 0.000 0.000 0.252 245 V C 2.576 178.672 176.094 0.003 0.000 1.055 245 V CA 2.829 65.120 62.300 -0.015 0.000 1.032 245 V CB -0.898 30.916 31.823 -0.013 0.000 0.655 245 V HN 0.514 nan 8.190 nan 0.000 0.458 246 R N 0.105 120.613 120.500 0.013 0.000 2.170 246 R HA -0.133 4.207 4.340 0.000 0.000 0.242 246 R C 2.296 178.612 176.300 0.026 0.000 1.145 246 R CA 1.193 57.304 56.100 0.018 0.000 0.984 246 R CB -0.867 29.447 30.300 0.022 0.000 0.869 246 R HN 0.681 nan 8.270 nan 0.000 0.455 247 G N 2.154 110.974 108.800 0.033 0.000 2.604 247 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 247 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 247 G C 1.397 176.317 174.900 0.033 0.000 1.265 247 G CA 0.977 46.103 45.100 0.042 0.000 0.804 247 G HN 0.203 nan 8.290 nan 0.000 0.579 248 I N 0.922 121.509 120.570 0.028 0.000 2.367 248 I HA -0.251 3.919 4.170 0.000 0.000 0.256 248 I C 2.321 178.448 176.117 0.016 0.000 1.132 248 I CA 1.557 62.869 61.300 0.020 0.000 1.397 248 I CB -0.284 37.720 38.000 0.007 0.000 1.074 248 I HN 0.216 nan 8.210 nan 0.000 0.435 249 D N 0.824 121.233 120.400 0.014 0.000 2.084 249 D HA -0.136 4.504 4.640 0.000 0.000 0.199 249 D C 2.090 178.400 176.300 0.015 0.000 0.981 249 D CA 2.098 56.105 54.000 0.012 0.000 0.841 249 D CB 0.062 40.868 40.800 0.011 0.000 0.997 249 D HN 0.278 nan 8.370 nan 0.000 0.454 250 T N 1.608 116.174 114.554 0.019 0.000 2.737 250 T HA -0.202 4.148 4.350 0.000 0.000 0.269 250 T C 1.948 176.657 174.700 0.016 0.000 1.040 250 T CA 0.815 62.927 62.100 0.020 0.000 1.142 250 T CB -0.359 68.525 68.868 0.026 0.000 0.861 250 T HN 0.080 nan 8.240 nan 0.000 0.456 251 L N 0.625 121.859 121.223 0.017 0.000 2.141 251 L HA -0.000 4.340 4.340 0.000 0.000 0.209 251 L C 2.549 179.426 176.870 0.012 0.000 1.094 251 L CA 1.622 56.471 54.840 0.015 0.000 0.763 251 L CB -0.510 41.560 42.059 0.019 0.000 0.908 251 L HN 0.216 nan 8.230 nan 0.000 0.437 252 Q N -0.660 119.147 119.800 0.013 0.000 2.049 252 Q HA -0.196 4.144 4.340 0.000 0.000 0.198 252 Q C 2.037 178.042 176.000 0.009 0.000 0.971 252 Q CA 1.506 57.315 55.803 0.011 0.000 0.833 252 Q CB 0.054 28.798 28.738 0.010 0.000 0.896 252 Q HN 0.482 nan 8.270 nan 0.000 0.434 253 K N 0.085 120.491 120.400 0.010 0.000 2.283 253 K HA -0.098 4.222 4.320 0.000 0.000 0.202 253 K C 1.893 178.497 176.600 0.006 0.000 1.048 253 K CA 0.801 57.094 56.287 0.009 0.000 0.948 253 K CB 0.131 32.639 32.500 0.013 0.000 0.742 253 K HN 0.128 nan 8.250 nan 0.000 0.458 254 K N 0.610 121.013 120.400 0.005 0.000 1.991 254 K HA -0.058 4.262 4.320 0.000 0.000 0.207 254 K C 2.053 178.653 176.600 0.001 0.000 1.045 254 K CA 1.140 57.428 56.287 0.001 0.000 0.937 254 K CB -0.218 32.282 32.500 0.000 0.000 0.720 254 K HN -0.097 nan 8.250 nan 0.000 0.438 255 V N 1.804 121.720 119.914 0.003 0.000 2.568 255 V HA -0.261 3.859 4.120 0.000 0.000 0.253 255 V C 2.337 178.432 176.094 0.003 0.000 1.072 255 V CA 1.989 64.291 62.300 0.003 0.000 1.084 255 V CB -0.789 31.038 31.823 0.005 0.000 0.676 255 V HN 0.362 nan 8.190 nan 0.000 0.469 256 A N 0.695 123.517 122.820 0.004 0.000 1.897 256 A HA -0.159 4.161 4.320 0.000 0.000 0.215 256 A C 2.510 180.095 177.584 0.002 0.000 1.181 256 A CA 1.795 53.834 52.037 0.004 0.000 0.620 256 A CB -0.733 18.271 19.000 0.005 0.000 0.821 256 A HN 0.673 nan 8.150 nan 0.000 0.443 257 S N -0.473 115.228 115.700 0.001 0.000 2.500 257 S HA -0.023 4.447 4.470 0.000 0.000 0.239 257 S C 1.674 176.272 174.600 -0.003 0.000 0.989 257 S CA 1.252 59.451 58.200 -0.001 0.000 0.951 257 S CB -0.571 62.626 63.200 -0.005 0.000 0.759 257 S HN 0.484 nan 8.310 nan 0.000 0.523 258 I N 0.316 120.885 120.570 -0.002 0.000 2.585 258 I HA 0.057 4.227 4.170 0.000 0.000 0.254 258 I C 2.211 178.327 176.117 -0.001 0.000 1.129 258 I CA 0.514 61.813 61.300 -0.002 0.000 1.455 258 I CB -0.134 37.864 38.000 -0.002 0.000 1.111 258 I HN 0.286 nan 8.210 nan 0.000 0.433 259 L N 0.247 121.470 121.223 0.001 0.000 2.083 259 L HA -0.205 4.135 4.340 0.000 0.000 0.209 259 L C 2.438 179.309 176.870 0.002 0.000 1.083 259 L CA 0.909 55.750 54.840 0.002 0.000 0.752 259 L CB -0.384 41.676 42.059 0.003 0.000 0.899 259 L HN 0.301 nan 8.230 nan 0.000 0.433 260 L N -0.345 120.879 121.223 0.001 0.000 2.465 260 L HA -0.008 4.332 4.340 0.000 0.000 0.224 260 L C 2.271 179.141 176.870 0.001 0.000 1.145 260 L CA 1.528 56.370 54.840 0.002 0.000 0.834 260 L CB -0.524 41.537 42.059 0.002 0.000 0.944 260 L HN 0.092 nan 8.230 nan 0.000 0.451 261 A N -0.558 122.261 122.820 -0.001 0.000 1.861 261 A HA 0.025 4.345 4.320 0.000 0.000 0.212 261 A C 2.121 179.704 177.584 -0.001 0.000 1.199 261 A CA 1.163 53.199 52.037 -0.002 0.000 0.613 261 A CB -0.630 18.368 19.000 -0.004 0.000 0.846 261 A HN 0.395 nan 8.150 nan 0.000 0.446 262 L N -0.421 120.802 121.223 -0.001 0.000 2.013 262 L HA -0.220 4.120 4.340 0.000 0.000 0.212 262 L C 2.799 179.669 176.870 0.001 0.000 1.073 262 L CA 1.943 56.783 54.840 0.000 0.000 0.753 262 L CB -1.321 40.739 42.059 0.001 0.000 0.890 262 L HN 0.345 nan 8.230 nan 0.000 0.432 263 T N -0.980 113.575 114.554 0.001 0.000 2.555 263 T HA -0.331 4.019 4.350 0.000 0.000 0.264 263 T C 1.767 176.468 174.700 0.002 0.000 1.083 263 T CA 1.652 63.753 62.100 0.002 0.000 1.179 263 T CB -0.256 68.613 68.868 0.002 0.000 0.863 263 T HN 0.321 nan 8.240 nan 0.000 0.412 264 Q N 0.031 119.832 119.800 0.002 0.000 2.541 264 Q HA 0.141 4.481 4.340 0.000 0.000 0.215 264 Q C 1.725 177.725 176.000 0.001 0.000 0.977 264 Q CA 0.250 56.054 55.803 0.002 0.000 0.934 264 Q CB -0.245 28.494 28.738 0.002 0.000 0.988 264 Q HN 0.496 nan 8.270 nan 0.000 0.521 265 M N 0.710 120.311 119.600 0.000 0.000 2.682 265 M HA -0.012 4.468 4.480 0.000 0.000 0.235 265 M C -0.838 175.462 176.300 0.000 0.000 1.114 265 M CA 0.399 55.699 55.300 -0.000 0.000 1.053 265 M CB 0.321 32.920 32.600 -0.001 0.000 1.599 265 M HN 0.039 nan 8.290 nan 0.000 0.520 266 D N -0.903 119.498 120.400 0.001 0.000 2.712 266 D HA 0.432 5.072 4.640 0.000 0.000 0.252 266 D C -0.029 176.271 176.300 0.001 0.000 1.123 266 D CA -0.320 53.680 54.000 0.001 0.000 1.109 266 D CB 0.574 41.375 40.800 0.001 0.000 1.313 266 D HN 0.167 nan 8.370 nan 0.000 0.629 267 Q N -0.967 118.834 119.800 0.001 0.000 1.036 267 Q HA -0.146 4.194 4.340 0.000 0.000 0.297 267 Q C -1.190 174.810 176.000 0.001 0.000 1.037 267 Q CA 0.850 56.654 55.803 0.002 0.000 0.664 267 Q CB -0.863 27.876 28.738 0.002 0.000 4.508 267 Q HN 0.484 nan 8.270 nan 0.000 0.433 268 D N 0.000 120.401 120.400 0.002 0.000 6.856 268 D HA 0.000 4.640 4.640 0.000 0.000 0.175 268 D CA 0.000 54.001 54.000 0.002 0.000 0.868 268 D CB 0.000 40.801 40.800 0.001 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683