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 2rom_1_A DATA FIRST_RESID 5 DATA SEQUENCE APSFPFSRAS GPEPPAEFAK LRATNPVSQV KLFDGSLAWL VTKHKDVCFV DATA SEQUENCE ATSEKLSKVR TRQGFPELSA SGKQAAKAKP TFVDMDPPEH MHQRSMVEPT DATA SEQUENCE FTPEAVKNLQ PYIQRTVDDL LEQMKQKGCA NGPVDLVKEF ALPVPSYIIY DATA SEQUENCE TLLGVPFNDL EYLTQQNAIR TNGSSTAREA SAANQELLDY LAILVEQRLV DATA SEQUENCE EPKDDIISKL CTEQVKPGNI DKSDAVQIAF LLLVAGNATM VNMIALGVAT DATA SEQUENCE LAQHPDQLAQ LKANPSLAPQ FVEELCRYHT ASALAIKRTA KEDVMIGDKL DATA SEQUENCE VRANEGIIAS NQSANRDEEV FENPDEFNMN RKWPPQDPLG FGFGDHRCIA DATA SEQUENCE EHLAKAELTT VFSTLYQKFP DLKVAVPLGK INYTPLNRDV GIVDLPVIF 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.611 177.584 0.045 0.000 1.274 5 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 5 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 6 P HA 0.352 nan 4.420 nan 0.000 0.275 6 P C 0.256 177.696 177.300 0.233 0.000 1.228 6 P CA 0.145 63.352 63.100 0.178 0.000 0.786 6 P CB 1.170 33.019 31.700 0.248 0.000 0.927 7 S N 2.447 118.268 115.700 0.201 0.000 2.564 7 S HA 0.433 4.902 4.470 -0.002 0.000 0.278 7 S C -0.439 174.304 174.600 0.238 0.000 1.333 7 S CA -0.442 57.864 58.200 0.176 0.000 1.048 7 S CB 0.127 63.395 63.200 0.115 0.000 0.900 7 S HN 0.470 nan 8.310 nan 0.000 0.505 8 F N 1.980 121.897 119.950 -0.055 0.000 2.563 8 F HA 0.622 5.147 4.527 -0.002 0.000 0.316 8 F C -2.737 173.000 175.800 -0.106 0.000 1.076 8 F CA -2.310 55.544 58.000 -0.242 0.000 0.921 8 F CB 1.494 40.250 39.000 -0.407 0.000 1.209 8 F HN 0.418 nan 8.300 nan 0.000 0.462 9 P HA 0.086 nan 4.420 nan 0.000 0.269 9 P C -1.038 175.847 177.300 -0.693 0.000 1.209 9 P CA 0.181 62.406 63.100 -1.458 0.000 0.776 9 P CB 0.262 31.477 31.700 -0.808 0.000 0.876 10 F N -0.058 119.513 119.950 -0.632 0.000 2.380 10 F HA 0.259 4.784 4.527 -0.002 0.000 0.325 10 F C 1.239 176.877 175.800 -0.271 0.000 1.136 10 F CA -0.502 57.315 58.000 -0.306 0.000 1.171 10 F CB 0.108 38.920 39.000 -0.313 0.000 1.230 10 F HN 0.126 nan 8.300 nan 0.000 0.554 11 S N 1.632 117.342 115.700 0.017 0.000 2.554 11 S HA 0.417 4.886 4.470 -0.002 0.000 0.278 11 S C 0.171 174.735 174.600 -0.060 0.000 1.242 11 S CA -0.820 57.355 58.200 -0.042 0.000 1.051 11 S CB 0.757 63.933 63.200 -0.041 0.000 0.986 11 S HN 0.402 nan 8.310 nan 0.000 0.502 12 R N 1.125 121.591 120.500 -0.056 0.000 2.640 12 R HA 0.092 4.431 4.340 -0.002 0.000 0.270 12 R C 1.425 177.681 176.300 -0.073 0.000 1.024 12 R CA 0.136 56.200 56.100 -0.059 0.000 1.085 12 R CB 0.162 30.430 30.300 -0.052 0.000 0.963 12 R HN 0.812 nan 8.270 nan 0.000 0.426 13 A N 1.854 124.627 122.820 -0.078 0.000 1.978 13 A HA -0.122 4.197 4.320 -0.002 0.000 0.220 13 A C 0.641 178.184 177.584 -0.069 0.000 1.170 13 A CA 1.861 53.853 52.037 -0.075 0.000 0.636 13 A CB -0.167 18.793 19.000 -0.066 0.000 0.810 13 A HN 0.798 nan 8.150 nan 0.000 0.448 14 S N -5.388 110.261 115.700 -0.085 0.000 2.655 14 S HA 0.507 4.976 4.470 -0.002 0.000 0.266 14 S C 1.094 175.579 174.600 -0.192 0.000 1.149 14 S CA 0.190 58.326 58.200 -0.107 0.000 0.818 14 S CB 0.501 63.646 63.200 -0.092 0.000 1.130 14 S HN 1.027 nan 8.310 nan 0.000 0.476 15 G N 1.535 110.157 108.800 -0.296 0.000 2.672 15 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.218 15 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.218 15 G C -0.563 173.793 174.900 -0.907 0.000 1.238 15 G CA 1.726 46.415 45.100 -0.684 0.000 0.791 15 G HN 0.726 nan 8.290 nan 0.000 0.606 16 P HA 0.173 nan 4.420 nan 0.000 0.255 16 P C 0.110 177.396 177.300 -0.023 0.000 1.248 16 P CA 0.307 63.223 63.100 -0.306 0.000 0.807 16 P CB 0.408 32.064 31.700 -0.073 0.000 1.150 17 E N 1.007 121.151 120.200 -0.093 0.000 2.248 17 E HA 0.377 4.726 4.350 -0.002 0.000 0.272 17 E C -2.465 174.112 176.600 -0.038 0.000 1.008 17 E CA -2.465 53.902 56.400 -0.055 0.000 0.856 17 E CB 0.600 30.269 29.700 -0.051 0.000 1.120 17 E HN 0.098 nan 8.360 nan 0.000 0.397 18 P HA 0.148 nan 4.420 nan 0.000 0.276 18 P C -2.586 174.719 177.300 0.008 0.000 1.261 18 P CA -1.386 61.748 63.100 0.057 0.000 0.800 18 P CB -0.056 31.720 31.700 0.126 0.000 1.066 19 P HA -0.020 nan 4.420 nan 0.000 0.265 19 P C 0.348 177.509 177.300 -0.231 0.000 1.193 19 P CA 0.535 63.507 63.100 -0.215 0.000 0.765 19 P CB 0.207 31.647 31.700 -0.433 0.000 0.823 20 A N 3.599 126.295 122.820 -0.208 0.000 2.070 20 A HA -0.194 4.124 4.320 -0.002 0.000 0.220 20 A C 1.768 179.232 177.584 -0.199 0.000 1.159 20 A CA 1.529 53.471 52.037 -0.157 0.000 0.656 20 A CB -0.863 18.055 19.000 -0.136 0.000 0.800 20 A HN 0.524 nan 8.150 nan 0.000 0.453 21 E N -0.440 119.525 120.200 -0.392 0.000 2.110 21 E HA -0.142 4.206 4.350 -0.002 0.000 0.193 21 E C 1.451 177.982 176.600 -0.114 0.000 0.988 21 E CA 1.238 57.386 56.400 -0.420 0.000 0.804 21 E CB -0.442 28.652 29.700 -1.009 0.000 0.745 21 E HN 0.628 nan 8.360 nan 0.000 0.458 22 F N 1.003 120.982 119.950 0.048 0.000 2.091 22 F HA -0.218 4.307 4.527 -0.003 0.000 0.299 22 F C 2.383 178.215 175.800 0.053 0.000 1.103 22 F CA 1.076 59.139 58.000 0.105 0.000 1.228 22 F CB -1.367 37.710 39.000 0.128 0.000 0.984 22 F HN 0.053 nan 8.300 nan 0.000 0.477 23 A N -0.149 122.796 122.820 0.209 0.000 1.908 23 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 23 A C 2.274 179.905 177.584 0.079 0.000 1.181 23 A CA 1.963 54.070 52.037 0.116 0.000 0.627 23 A CB -0.688 18.353 19.000 0.068 0.000 0.818 23 A HN 0.398 nan 8.150 nan 0.000 0.445 24 K N -0.471 119.960 120.400 0.051 0.000 2.057 24 K HA 0.038 4.357 4.320 -0.002 0.000 0.206 24 K C 1.868 178.501 176.600 0.055 0.000 1.050 24 K CA 1.266 57.570 56.287 0.028 0.000 0.935 24 K CB -0.357 32.133 32.500 -0.017 0.000 0.715 24 K HN 0.455 nan 8.250 nan 0.000 0.439 25 L N 0.636 121.917 121.223 0.097 0.000 2.046 25 L HA -0.154 4.184 4.340 -0.002 0.000 0.208 25 L C 2.566 179.502 176.870 0.110 0.000 1.077 25 L CA 1.189 56.105 54.840 0.126 0.000 0.747 25 L CB -0.387 41.802 42.059 0.216 0.000 0.896 25 L HN 0.145 nan 8.230 nan 0.000 0.432 26 R N -0.110 120.460 120.500 0.117 0.000 2.091 26 R HA -0.185 4.154 4.340 -0.002 0.000 0.238 26 R C 2.391 178.723 176.300 0.054 0.000 1.136 26 R CA 1.570 57.719 56.100 0.081 0.000 0.959 26 R CB -0.418 29.931 30.300 0.081 0.000 0.856 26 R HN 0.394 nan 8.270 nan 0.000 0.437 27 A N -0.074 122.776 122.820 0.050 0.000 1.872 27 A HA -0.118 4.200 4.320 -0.002 0.000 0.214 27 A C 2.126 179.726 177.584 0.028 0.000 1.187 27 A CA 1.855 53.911 52.037 0.032 0.000 0.614 27 A CB -0.387 18.628 19.000 0.027 0.000 0.826 27 A HN 0.498 nan 8.150 nan 0.000 0.442 28 T N -4.826 109.748 114.554 0.034 0.000 2.990 28 T HA 0.204 4.552 4.350 -0.002 0.000 0.249 28 T C 0.443 175.167 174.700 0.040 0.000 1.039 28 T CA 0.579 62.697 62.100 0.030 0.000 1.036 28 T CB -0.137 68.746 68.868 0.024 0.000 0.994 28 T HN 0.391 nan 8.240 nan 0.000 0.489 29 N N 1.044 119.777 118.700 0.056 0.000 2.785 29 N HA 0.225 4.964 4.740 -0.002 0.000 0.224 29 N C -2.740 172.824 175.510 0.089 0.000 1.448 29 N CA -1.061 52.031 53.050 0.070 0.000 0.748 29 N CB 1.570 40.104 38.487 0.078 0.000 1.385 29 N HN -0.083 nan 8.380 nan 0.000 0.538 30 P HA -0.123 nan 4.420 nan 0.000 0.216 30 P C -0.112 177.237 177.300 0.081 0.000 1.154 30 P CA 1.130 64.269 63.100 0.066 0.000 0.865 30 P CB 0.366 32.084 31.700 0.030 0.000 0.789 31 V N -0.437 119.532 119.914 0.090 0.000 2.326 31 V HA 0.411 4.530 4.120 -0.002 0.000 0.281 31 V C 0.132 176.392 176.094 0.275 0.000 1.015 31 V CA -0.392 61.989 62.300 0.135 0.000 0.823 31 V CB 1.067 32.903 31.823 0.021 0.000 1.009 31 V HN 0.085 nan 8.190 nan 0.000 0.436 32 S N 3.829 119.723 115.700 0.322 0.000 2.661 32 S HA 0.708 5.176 4.470 -0.002 0.000 0.285 32 S C -1.073 173.609 174.600 0.137 0.000 1.138 32 S CA -1.037 57.331 58.200 0.281 0.000 0.855 32 S CB 2.154 65.452 63.200 0.164 0.000 1.136 32 S HN 0.552 nan 8.310 nan 0.000 0.484 33 Q N 0.488 120.199 119.800 -0.149 0.000 2.230 33 Q HA 0.666 5.004 4.340 -0.002 0.000 0.253 33 Q C -0.472 175.423 176.000 -0.176 0.000 0.919 33 Q CA -0.952 54.618 55.803 -0.388 0.000 0.908 33 Q CB 1.847 30.188 28.738 -0.662 0.000 1.245 33 Q HN 0.719 nan 8.270 nan 0.000 0.437 34 V N -1.287 118.514 119.914 -0.188 0.000 3.001 34 V HA 0.605 4.724 4.120 -0.002 0.000 0.314 34 V C -0.902 175.143 176.094 -0.082 0.000 1.099 34 V CA -1.160 61.095 62.300 -0.075 0.000 0.989 34 V CB 1.949 33.701 31.823 -0.118 0.000 1.040 34 V HN 0.675 nan 8.190 nan 0.000 0.434 35 K N 2.274 122.673 120.400 -0.000 0.000 2.213 35 K HA 0.651 4.969 4.320 -0.002 0.000 0.270 35 K C -0.857 175.768 176.600 0.043 0.000 1.002 35 K CA -0.661 55.621 56.287 -0.008 0.000 0.868 35 K CB 1.166 33.668 32.500 0.003 0.000 1.093 35 K HN 0.794 nan 8.250 nan 0.000 0.454 36 L N 4.417 125.652 121.223 0.019 0.000 2.469 36 L HA 0.246 4.584 4.340 -0.002 0.000 0.253 36 L C 1.585 178.499 176.870 0.074 0.000 1.143 36 L CA -0.713 54.185 54.840 0.097 0.000 0.804 36 L CB 0.162 42.278 42.059 0.095 0.000 1.214 36 L HN 0.770 nan 8.230 nan 0.000 0.476 37 F N 0.547 120.507 119.950 0.015 0.000 2.154 37 F HA -0.239 4.286 4.527 -0.003 0.000 0.301 37 F C 1.649 177.453 175.800 0.006 0.000 1.087 37 F CA 1.208 59.213 58.000 0.009 0.000 1.274 37 F CB -0.816 38.188 39.000 0.007 0.000 1.009 37 F HN 0.616 nan 8.300 nan 0.000 0.485 38 D N -0.850 118.839 120.400 -1.184 0.000 2.325 38 D HA 0.203 4.841 4.640 -0.002 0.000 0.234 38 D C 1.894 177.963 176.300 -0.384 0.000 1.122 38 D CA 0.495 53.954 54.000 -0.902 0.000 0.850 38 D CB -0.262 39.886 40.800 -1.086 0.000 0.921 38 D HN 0.587 nan 8.370 nan 0.000 0.513 39 G N 0.569 109.221 108.800 -0.246 0.000 2.234 39 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.260 39 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.260 39 G C 0.492 175.316 174.900 -0.126 0.000 0.987 39 G CA 0.489 45.503 45.100 -0.142 0.000 0.625 39 G HN 0.812 nan 8.290 nan 0.000 0.532 40 S N 0.184 115.794 115.700 -0.150 0.000 2.593 40 S HA 0.704 5.173 4.470 -0.002 0.000 0.269 40 S C 0.264 174.796 174.600 -0.113 0.000 1.334 40 S CA -0.510 57.620 58.200 -0.118 0.000 1.015 40 S CB 1.684 64.820 63.200 -0.107 0.000 0.912 40 S HN 0.684 nan 8.310 nan 0.000 0.541 41 L N 1.584 122.727 121.223 -0.133 0.000 2.322 41 L HA 0.789 5.128 4.340 -0.002 0.000 0.279 41 L C 0.239 176.972 176.870 -0.228 0.000 1.036 41 L CA -0.675 54.048 54.840 -0.194 0.000 0.807 41 L CB 1.589 43.498 42.059 -0.250 0.000 1.226 41 L HN 0.968 nan 8.230 nan 0.000 0.433 42 A N 1.792 124.446 122.820 -0.276 0.000 2.515 42 A HA 0.699 5.017 4.320 -0.002 0.000 0.296 42 A C -2.041 175.342 177.584 -0.335 0.000 1.094 42 A CA -0.526 51.360 52.037 -0.252 0.000 0.718 42 A CB 0.893 19.791 19.000 -0.171 0.000 1.307 42 A HN 0.655 nan 8.150 nan 0.000 0.408 43 W N 0.453 121.683 121.300 -0.118 0.000 2.365 43 W HA 0.558 5.217 4.660 -0.003 0.000 0.316 43 W C -0.228 176.190 176.519 -0.167 0.000 1.164 43 W CA -0.081 57.200 57.345 -0.106 0.000 1.204 43 W CB 1.491 30.912 29.460 -0.066 0.000 1.213 43 W HN 0.520 nan 8.180 nan 0.000 0.539 44 L N 5.903 127.180 121.223 0.091 0.000 2.325 44 L HA 0.650 4.989 4.340 -0.002 0.000 0.281 44 L C -0.593 176.301 176.870 0.041 0.000 1.004 44 L CA -1.018 53.784 54.840 -0.064 0.000 0.823 44 L CB 1.034 42.989 42.059 -0.173 0.000 1.236 44 L HN 0.265 nan 8.230 nan 0.000 0.415 45 V N 2.217 122.127 119.914 -0.006 0.000 2.427 45 V HA 0.690 4.809 4.120 -0.002 0.000 0.286 45 V C 0.591 176.660 176.094 -0.042 0.000 1.034 45 V CA 0.506 62.809 62.300 0.005 0.000 0.893 45 V CB 1.120 32.948 31.823 0.008 0.000 0.982 45 V HN 0.946 nan 8.190 nan 0.000 0.452 46 T N 0.766 115.310 114.554 -0.017 0.000 2.959 46 T HA 0.323 4.672 4.350 -0.002 0.000 0.254 46 T C 0.631 175.306 174.700 -0.041 0.000 1.003 46 T CA -0.210 61.855 62.100 -0.058 0.000 0.950 46 T CB 0.128 69.019 68.868 0.038 0.000 1.090 46 T HN 0.593 nan 8.240 nan 0.000 0.503 47 K N 1.859 122.254 120.400 -0.008 0.000 2.174 47 K HA 0.223 4.541 4.320 -0.002 0.000 0.275 47 K C 0.907 177.518 176.600 0.020 0.000 1.015 47 K CA -0.552 55.744 56.287 0.015 0.000 0.933 47 K CB 0.896 33.404 32.500 0.013 0.000 1.025 47 K HN 0.141 nan 8.250 nan 0.000 0.463 48 H N 4.492 123.530 119.070 -0.052 0.000 2.319 48 H HA -0.186 4.368 4.556 -0.003 0.000 0.297 48 H C 1.462 176.731 175.328 -0.099 0.000 1.097 48 H CA 2.559 58.562 56.048 -0.074 0.000 1.285 48 H CB 0.484 30.194 29.762 -0.086 0.000 1.368 48 H HN 0.610 nan 8.280 nan 0.000 0.495 49 K N -0.024 120.455 120.400 0.132 0.000 2.063 49 K HA -0.145 4.173 4.320 -0.002 0.000 0.208 49 K C 1.626 178.244 176.600 0.030 0.000 1.048 49 K CA 1.891 58.219 56.287 0.069 0.000 0.928 49 K CB -0.070 32.443 32.500 0.021 0.000 0.713 49 K HN 0.205 nan 8.250 nan 0.000 0.442 50 D N 1.037 121.447 120.400 0.016 0.000 2.194 50 D HA -0.059 4.579 4.640 -0.002 0.000 0.204 50 D C 2.166 178.514 176.300 0.081 0.000 0.964 50 D CA 0.837 54.872 54.000 0.058 0.000 0.846 50 D CB -0.068 40.741 40.800 0.014 0.000 0.962 50 D HN 0.081 nan 8.370 nan 0.000 0.490 51 V N 0.770 120.664 119.914 -0.033 0.000 2.358 51 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 51 V C 2.671 178.716 176.094 -0.083 0.000 1.047 51 V CA 1.152 63.403 62.300 -0.082 0.000 1.035 51 V CB -0.523 31.197 31.823 -0.172 0.000 0.658 51 V HN 0.272 nan 8.190 nan 0.000 0.452 52 C N -0.445 118.749 119.300 -0.178 0.000 2.425 52 C HA -0.140 4.318 4.460 -0.002 0.000 0.277 52 C C 2.564 177.637 174.990 0.139 0.000 1.280 52 C CA 0.998 59.909 59.018 -0.178 0.000 1.744 52 C CB -1.174 26.313 27.740 -0.422 0.000 1.989 52 C HN 0.669 nan 8.230 nan 0.000 0.491 53 F N 1.684 121.631 119.950 -0.006 0.000 2.084 53 F HA -0.118 4.408 4.527 -0.001 0.000 0.296 53 F C 2.219 178.037 175.800 0.030 0.000 1.111 53 F CA 1.759 59.774 58.000 0.024 0.000 1.224 53 F CB -0.705 38.288 39.000 -0.012 0.000 0.991 53 F HN 0.027 nan 8.300 nan 0.000 0.471 54 V N 0.726 120.593 119.914 -0.079 0.000 2.392 54 V HA -0.292 3.827 4.120 -0.002 0.000 0.249 54 V C 2.688 178.698 176.094 -0.140 0.000 1.059 54 V CA 1.810 63.997 62.300 -0.188 0.000 1.051 54 V CB -1.631 30.166 31.823 -0.043 0.000 0.658 54 V HN 0.504 nan 8.190 nan 0.000 0.455 55 A N 0.115 122.926 122.820 -0.015 0.000 2.168 55 A HA -0.091 4.227 4.320 -0.002 0.000 0.215 55 A C 2.249 179.868 177.584 0.058 0.000 1.152 55 A CA 1.839 53.915 52.037 0.064 0.000 0.716 55 A CB -0.443 18.679 19.000 0.204 0.000 0.794 55 A HN 0.649 nan 8.150 nan 0.000 0.465 56 T N -4.549 110.009 114.554 0.007 0.000 2.955 56 T HA 0.218 4.566 4.350 -0.002 0.000 0.251 56 T C 0.914 175.549 174.700 -0.108 0.000 1.002 56 T CA 0.563 62.657 62.100 -0.011 0.000 0.970 56 T CB -0.426 68.489 68.868 0.078 0.000 1.091 56 T HN 0.201 nan 8.240 nan 0.000 0.495 57 S N 1.680 117.205 115.700 -0.292 0.000 2.558 57 S HA 0.033 4.501 4.470 -0.002 0.000 0.293 57 S C 0.903 175.403 174.600 -0.167 0.000 1.292 57 S CA -0.228 57.761 58.200 -0.351 0.000 1.063 57 S CB 0.551 63.307 63.200 -0.741 0.000 0.831 57 S HN 0.440 nan 8.310 nan 0.000 0.499 58 E N 3.708 123.852 120.200 -0.094 0.000 2.371 58 E HA 0.049 4.398 4.350 -0.002 0.000 0.194 58 E C 1.254 177.833 176.600 -0.035 0.000 1.012 58 E CA 0.806 57.182 56.400 -0.040 0.000 0.860 58 E CB 0.023 29.715 29.700 -0.012 0.000 0.811 58 E HN 0.645 nan 8.360 nan 0.000 0.502 59 K N 0.193 120.560 120.400 -0.055 0.000 2.487 59 K HA 0.164 4.483 4.320 -0.002 0.000 0.192 59 K C -0.064 176.513 176.600 -0.038 0.000 1.027 59 K CA 0.177 56.446 56.287 -0.030 0.000 1.054 59 K CB 0.254 32.748 32.500 -0.011 0.000 0.824 59 K HN 0.075 nan 8.250 nan 0.000 0.510 60 L N 0.057 121.242 121.223 -0.065 0.000 2.334 60 L HA 0.340 4.679 4.340 -0.002 0.000 0.276 60 L C -0.145 176.717 176.870 -0.013 0.000 1.014 60 L CA -0.808 54.002 54.840 -0.050 0.000 0.815 60 L CB 1.898 43.894 42.059 -0.106 0.000 1.268 60 L HN -0.155 nan 8.230 nan 0.000 0.428 61 S N 0.685 116.399 115.700 0.022 0.000 2.503 61 S HA 0.368 4.837 4.470 -0.002 0.000 0.301 61 S C 0.355 175.010 174.600 0.091 0.000 1.087 61 S CA -0.577 57.653 58.200 0.050 0.000 1.042 61 S CB 1.623 64.860 63.200 0.062 0.000 1.043 61 S HN 0.567 nan 8.310 nan 0.000 0.489 62 K N 2.387 122.817 120.400 0.050 0.000 2.367 62 K HA 0.234 4.552 4.320 -0.002 0.000 0.194 62 K C -0.118 176.451 176.600 -0.052 0.000 1.027 62 K CA 0.147 56.454 56.287 0.033 0.000 1.075 62 K CB 0.144 32.533 32.500 -0.184 0.000 0.845 62 K HN 0.567 nan 8.250 nan 0.000 0.529 63 V N 3.323 123.207 119.914 -0.050 0.000 2.509 63 V HA -0.025 4.093 4.120 -0.002 0.000 0.297 63 V C 1.572 177.442 176.094 -0.375 0.000 1.014 63 V CA 0.427 62.639 62.300 -0.146 0.000 1.127 63 V CB 0.447 32.240 31.823 -0.051 0.000 0.925 63 V HN 0.200 nan 8.190 nan 0.000 0.480 64 R N 2.774 122.916 120.500 -0.596 0.000 2.236 64 R HA -0.072 4.267 4.340 -0.002 0.000 0.208 64 R C 2.089 178.171 176.300 -0.362 0.000 1.036 64 R CA 1.278 56.828 56.100 -0.917 0.000 1.001 64 R CB -0.265 29.593 30.300 -0.736 0.000 0.896 64 R HN 0.942 nan 8.270 nan 0.000 0.464 65 T N -1.522 112.919 114.554 -0.189 0.000 3.023 65 T HA 0.018 4.367 4.350 -0.002 0.000 0.266 65 T C 1.027 175.720 174.700 -0.012 0.000 1.093 65 T CA 0.041 62.098 62.100 -0.071 0.000 1.129 65 T CB -0.008 68.831 68.868 -0.048 0.000 0.899 65 T HN 0.064 nan 8.240 nan 0.000 0.491 66 R N 2.592 123.094 120.500 0.003 0.000 2.502 66 R HA 0.107 4.445 4.340 -0.002 0.000 0.292 66 R C 0.352 176.712 176.300 0.099 0.000 0.998 66 R CA -0.123 56.012 56.100 0.058 0.000 1.056 66 R CB 0.236 30.587 30.300 0.085 0.000 0.939 66 R HN 0.529 nan 8.270 nan 0.000 0.411 67 Q N 1.575 121.420 119.800 0.074 0.000 2.255 67 Q HA 0.093 4.432 4.340 -0.002 0.000 0.280 67 Q C 0.615 176.668 176.000 0.089 0.000 1.068 67 Q CA 1.038 56.886 55.803 0.075 0.000 0.911 67 Q CB 0.467 29.233 28.738 0.048 0.000 1.157 67 Q HN 0.901 nan 8.270 nan 0.000 0.380 68 G N 3.844 112.706 108.800 0.103 0.000 2.421 68 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.188 68 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.188 68 G C -0.306 174.654 174.900 0.100 0.000 1.001 68 G CA -0.337 44.814 45.100 0.085 0.000 0.693 68 G HN 0.640 nan 8.290 nan 0.000 0.479 69 F N 4.963 124.926 119.950 0.023 0.000 2.602 69 F HA 0.433 4.959 4.527 -0.002 0.000 0.385 69 F C -1.231 174.590 175.800 0.036 0.000 1.063 69 F CA -1.156 56.858 58.000 0.023 0.000 1.233 69 F CB 0.758 39.769 39.000 0.018 0.000 1.067 69 F HN -0.009 nan 8.300 nan 0.000 0.564 70 P HA 0.018 nan 4.420 nan 0.000 0.260 70 P C -0.939 176.317 177.300 -0.074 0.000 1.651 70 P CA -0.019 62.944 63.100 -0.229 0.000 1.139 70 P CB 0.271 31.804 31.700 -0.278 0.000 1.756 71 E N 2.254 122.555 120.200 0.169 0.000 2.316 71 E HA 0.092 4.441 4.350 -0.002 0.000 0.275 71 E C 0.915 177.670 176.600 0.257 0.000 1.029 71 E CA -0.536 56.016 56.400 0.253 0.000 0.871 71 E CB 1.210 31.099 29.700 0.316 0.000 1.022 71 E HN 0.263 nan 8.360 nan 0.000 0.418 72 L N 1.587 122.886 121.223 0.127 0.000 2.529 72 L HA 0.014 4.352 4.340 -0.002 0.000 0.223 72 L C 0.758 177.497 176.870 -0.217 0.000 1.113 72 L CA 0.630 55.517 54.840 0.079 0.000 0.861 72 L CB -0.422 41.663 42.059 0.044 0.000 1.012 72 L HN 0.456 nan 8.230 nan 0.000 0.461 73 S N -3.701 111.683 115.700 -0.527 0.000 2.625 73 S HA 0.671 5.140 4.470 -0.002 0.000 0.271 73 S C 0.737 174.683 174.600 -1.091 0.000 1.161 73 S CA -0.281 57.280 58.200 -1.066 0.000 0.820 73 S CB 1.272 64.189 63.200 -0.472 0.000 1.137 73 S HN -0.079 nan 8.310 nan 0.000 0.470 74 A N 1.691 123.939 122.820 -0.955 0.000 1.933 74 A HA -0.010 4.308 4.320 -0.002 0.000 0.218 74 A C 2.334 179.858 177.584 -0.100 0.000 1.175 74 A CA 2.271 54.162 52.037 -0.243 0.000 0.628 74 A CB -1.591 17.391 19.000 -0.031 0.000 0.814 74 A HN 1.571 nan 8.150 nan 0.000 0.444 75 S N -0.370 115.247 115.700 -0.139 0.000 2.383 75 S HA 0.001 4.469 4.470 -0.002 0.000 0.227 75 S C 2.047 176.622 174.600 -0.042 0.000 1.026 75 S CA 1.347 59.508 58.200 -0.066 0.000 0.981 75 S CB -1.201 61.958 63.200 -0.068 0.000 0.818 75 S HN 0.687 nan 8.310 nan 0.000 0.472 76 G N 1.599 110.358 108.800 -0.068 0.000 2.450 76 G HA2 -0.143 3.815 3.960 -0.002 0.000 0.220 76 G HA3 -0.143 3.815 3.960 -0.002 0.000 0.220 76 G C 1.557 176.482 174.900 0.043 0.000 1.130 76 G CA 0.721 45.817 45.100 -0.007 0.000 0.760 76 G HN 0.556 nan 8.290 nan 0.000 0.557 77 K N -0.545 119.894 120.400 0.064 0.000 2.155 77 K HA -0.026 4.292 4.320 -0.002 0.000 0.203 77 K C 2.629 179.267 176.600 0.063 0.000 1.052 77 K CA 0.936 57.288 56.287 0.108 0.000 0.948 77 K CB 0.011 32.620 32.500 0.181 0.000 0.728 77 K HN 0.187 nan 8.250 nan 0.000 0.448 78 Q N -0.235 119.590 119.800 0.041 0.000 2.245 78 Q HA 0.047 4.385 4.340 -0.002 0.000 0.201 78 Q C 1.651 177.659 176.000 0.014 0.000 0.955 78 Q CA 1.050 56.869 55.803 0.026 0.000 0.870 78 Q CB 0.147 28.896 28.738 0.019 0.000 0.945 78 Q HN 0.285 nan 8.270 nan 0.000 0.461 79 A N -0.094 122.733 122.820 0.012 0.000 2.119 79 A HA 0.149 4.468 4.320 -0.002 0.000 0.216 79 A C 2.044 179.622 177.584 -0.009 0.000 1.152 79 A CA 1.053 53.093 52.037 0.005 0.000 0.708 79 A CB -0.429 18.577 19.000 0.010 0.000 0.805 79 A HN 0.317 nan 8.150 nan 0.000 0.460 80 A N 0.856 123.669 122.820 -0.011 0.000 2.121 80 A HA -0.057 4.261 4.320 -0.002 0.000 0.218 80 A C 1.924 179.484 177.584 -0.041 0.000 1.154 80 A CA 1.765 53.775 52.037 -0.046 0.000 0.679 80 A CB -0.324 18.652 19.000 -0.041 0.000 0.795 80 A HN 0.622 nan 8.150 nan 0.000 0.458 81 K N 0.167 120.556 120.400 -0.018 0.000 2.296 81 K HA 0.385 4.703 4.320 -0.002 0.000 0.200 81 K C 0.866 177.456 176.600 -0.017 0.000 1.048 81 K CA 0.816 57.094 56.287 -0.014 0.000 0.966 81 K CB -0.757 31.741 32.500 -0.003 0.000 0.754 81 K HN 0.254 nan 8.250 nan 0.000 0.466 82 A N 1.770 124.580 122.820 -0.018 0.000 2.448 82 A HA 0.079 4.397 4.320 -0.002 0.000 0.239 82 A C -0.298 177.275 177.584 -0.018 0.000 1.080 82 A CA -0.320 51.706 52.037 -0.017 0.000 0.779 82 A CB 0.017 19.007 19.000 -0.016 0.000 1.026 82 A HN 0.406 nan 8.150 nan 0.000 0.499 83 K N 1.940 122.333 120.400 -0.012 0.000 2.447 83 K HA 0.164 4.482 4.320 -0.002 0.000 0.281 83 K C -2.032 174.566 176.600 -0.004 0.000 1.031 83 K CA -0.998 55.286 56.287 -0.005 0.000 1.019 83 K CB 0.241 32.742 32.500 0.003 0.000 0.918 83 K HN 0.547 nan 8.250 nan 0.000 0.476 84 P HA 0.028 nan 4.420 nan 0.000 0.275 84 P C -0.699 176.613 177.300 0.020 0.000 1.227 84 P CA -0.322 62.775 63.100 -0.006 0.000 0.781 84 P CB 1.166 32.861 31.700 -0.009 0.000 0.906 85 T N -1.099 113.451 114.554 -0.007 0.000 2.922 85 T HA 0.351 4.699 4.350 -0.002 0.000 0.281 85 T C 1.285 175.999 174.700 0.024 0.000 1.005 85 T CA -0.702 61.393 62.100 -0.009 0.000 0.982 85 T CB 0.308 69.093 68.868 -0.138 0.000 1.158 85 T HN 0.334 nan 8.240 nan 0.000 0.566 86 F N -0.194 119.827 119.950 0.119 0.000 2.287 86 F HA -0.036 4.489 4.527 -0.003 0.000 0.301 86 F C 2.110 178.101 175.800 0.317 0.000 1.069 86 F CA 0.817 58.939 58.000 0.203 0.000 1.372 86 F CB -1.337 37.732 39.000 0.115 0.000 1.056 86 F HN 0.306 nan 8.300 nan 0.000 0.523 87 V N 1.152 120.951 119.914 -0.191 0.000 2.594 87 V HA -0.214 3.905 4.120 -0.002 0.000 0.253 87 V C 1.059 177.188 176.094 0.058 0.000 1.069 87 V CA 2.430 64.719 62.300 -0.018 0.000 1.082 87 V CB -0.577 31.117 31.823 -0.215 0.000 0.680 87 V HN 0.390 nan 8.190 nan 0.000 0.469 88 D N -0.336 120.078 120.400 0.024 0.000 2.424 88 D HA 0.288 4.927 4.640 -0.002 0.000 0.220 88 D C 0.304 176.625 176.300 0.035 0.000 1.150 88 D CA 0.168 54.148 54.000 -0.033 0.000 0.831 88 D CB 0.331 41.070 40.800 -0.102 0.000 0.981 88 D HN 0.437 nan 8.370 nan 0.000 0.500 89 M N 0.117 119.828 119.600 0.186 0.000 2.598 89 M HA 0.302 4.780 4.480 -0.002 0.000 0.317 89 M C -0.272 176.171 176.300 0.239 0.000 1.201 89 M CA -0.730 54.695 55.300 0.209 0.000 0.971 89 M CB 1.935 34.701 32.600 0.277 0.000 1.657 89 M HN -0.337 nan 8.290 nan 0.000 0.470 90 D N 1.146 121.650 120.400 0.172 0.000 2.384 90 D HA 0.525 5.163 4.640 -0.002 0.000 0.250 90 D C -2.447 173.947 176.300 0.156 0.000 1.029 90 D CA -1.417 52.673 54.000 0.151 0.000 0.990 90 D CB 1.111 41.965 40.800 0.091 0.000 1.175 90 D HN 0.158 nan 8.370 nan 0.000 0.532 91 P HA 0.149 nan 4.420 nan 0.000 0.272 91 P C -1.794 175.548 177.300 0.070 0.000 1.223 91 P CA -0.743 62.421 63.100 0.106 0.000 0.784 91 P CB 0.376 32.120 31.700 0.073 0.000 0.923 92 P HA 0.067 nan 4.420 nan 0.000 0.257 92 P C 0.571 177.915 177.300 0.074 0.000 1.241 92 P CA 0.644 63.774 63.100 0.050 0.000 0.816 92 P CB 0.440 32.148 31.700 0.013 0.000 1.150 93 E N -0.532 119.720 120.200 0.086 0.000 2.160 93 E HA -0.212 4.137 4.350 -0.002 0.000 0.195 93 E C 2.141 178.859 176.600 0.198 0.000 0.991 93 E CA 0.928 57.404 56.400 0.126 0.000 0.810 93 E CB -0.916 28.853 29.700 0.115 0.000 0.742 93 E HN 0.496 nan 8.360 nan 0.000 0.466 94 H N 0.178 119.306 119.070 0.096 0.000 2.253 94 H HA -0.139 4.416 4.556 -0.002 0.000 0.296 94 H C 1.708 177.032 175.328 -0.007 0.000 1.074 94 H CA 1.660 57.756 56.048 0.079 0.000 1.263 94 H CB 0.066 29.828 29.762 -0.000 0.000 1.363 94 H HN 0.115 nan 8.280 nan 0.000 0.489 95 M N 0.344 119.781 119.600 -0.272 0.000 2.296 95 M HA -0.142 4.337 4.480 -0.002 0.000 0.265 95 M C 2.272 178.450 176.300 -0.204 0.000 1.064 95 M CA 1.101 56.189 55.300 -0.353 0.000 1.109 95 M CB -1.419 31.074 32.600 -0.179 0.000 1.396 95 M HN 0.508 nan 8.290 nan 0.000 0.430 96 H N -0.097 118.884 119.070 -0.147 0.000 2.319 96 H HA -0.192 4.362 4.556 -0.002 0.000 0.299 96 H C 1.977 177.239 175.328 -0.110 0.000 1.092 96 H CA 2.153 58.145 56.048 -0.094 0.000 1.302 96 H CB 0.139 29.881 29.762 -0.035 0.000 1.373 96 H HN 0.498 nan 8.280 nan 0.000 0.497 97 Q N 0.332 120.048 119.800 -0.139 0.000 2.163 97 Q HA -0.083 4.255 4.340 -0.002 0.000 0.198 97 Q C 2.660 178.432 176.000 -0.380 0.000 0.954 97 Q CA 0.533 56.240 55.803 -0.160 0.000 0.851 97 Q CB 0.120 28.940 28.738 0.136 0.000 0.928 97 Q HN 0.345 nan 8.270 nan 0.000 0.459 98 R N 0.286 120.349 120.500 -0.729 0.000 2.096 98 R HA -0.121 4.217 4.340 -0.002 0.000 0.235 98 R C 2.221 178.145 176.300 -0.626 0.000 1.127 98 R CA 1.736 57.085 56.100 -1.252 0.000 0.968 98 R CB -0.222 29.271 30.300 -1.344 0.000 0.861 98 R HN 0.314 nan 8.270 nan 0.000 0.440 99 S N -0.040 115.410 115.700 -0.417 0.000 2.469 99 S HA -0.135 4.333 4.470 -0.002 0.000 0.238 99 S C 1.928 176.413 174.600 -0.192 0.000 0.998 99 S CA 1.063 59.111 58.200 -0.255 0.000 0.957 99 S CB -0.194 62.886 63.200 -0.198 0.000 0.764 99 S HN 0.354 nan 8.310 nan 0.000 0.514 100 M N 1.334 120.807 119.600 -0.211 0.000 2.175 100 M HA -0.014 4.464 4.480 -0.002 0.000 0.264 100 M C 2.135 178.400 176.300 -0.060 0.000 1.063 100 M CA 1.588 56.811 55.300 -0.129 0.000 1.119 100 M CB -0.398 32.132 32.600 -0.117 0.000 1.377 100 M HN 0.488 nan 8.290 nan 0.000 0.415 101 V N -4.068 115.819 119.914 -0.045 0.000 3.645 101 V HA 0.113 4.232 4.120 -0.002 0.000 0.275 101 V C 1.548 177.747 176.094 0.174 0.000 1.356 101 V CA 0.464 62.815 62.300 0.085 0.000 1.051 101 V CB -0.395 31.555 31.823 0.211 0.000 0.828 101 V HN 0.362 nan 8.190 nan 0.000 0.441 102 E N 1.717 121.957 120.200 0.066 0.000 2.160 102 E HA -0.131 4.218 4.350 -0.002 0.000 0.195 102 E C -0.324 176.354 176.600 0.129 0.000 0.991 102 E CA 1.750 58.237 56.400 0.146 0.000 0.810 102 E CB -0.907 28.777 29.700 -0.026 0.000 0.742 102 E HN 0.534 nan 8.360 nan 0.000 0.466 103 P HA -0.133 nan 4.420 nan 0.000 0.218 103 P C 0.849 178.106 177.300 -0.071 0.000 1.146 103 P CA 1.507 64.593 63.100 -0.023 0.000 0.813 103 P CB 0.047 31.720 31.700 -0.043 0.000 0.778 104 T N -2.046 112.407 114.554 -0.169 0.000 3.055 104 T HA 0.015 4.363 4.350 -0.002 0.000 0.265 104 T C 0.758 175.180 174.700 -0.464 0.000 1.111 104 T CA 0.894 62.772 62.100 -0.371 0.000 1.118 104 T CB -0.560 67.963 68.868 -0.575 0.000 0.909 104 T HN 0.076 nan 8.240 nan 0.000 0.501 105 F N 1.789 121.751 119.950 0.020 0.000 2.695 105 F HA 0.218 4.743 4.527 -0.002 0.000 0.303 105 F C 1.611 177.455 175.800 0.073 0.000 1.091 105 F CA -0.681 57.349 58.000 0.050 0.000 1.300 105 F CB -0.665 38.368 39.000 0.054 0.000 1.071 105 F HN 0.014 nan 8.300 nan 0.000 0.578 106 T N -2.189 112.440 114.554 0.125 0.000 2.856 106 T HA 0.082 4.430 4.350 -0.002 0.000 0.306 106 T C -1.600 173.065 174.700 -0.058 0.000 1.062 106 T CA -1.355 60.765 62.100 0.034 0.000 1.083 106 T CB 1.146 70.002 68.868 -0.021 0.000 0.984 106 T HN -0.163 nan 8.240 nan 0.000 0.542 107 P HA -0.111 nan 4.420 nan 0.000 0.216 107 P C 1.483 178.711 177.300 -0.121 0.000 1.150 107 P CA 1.116 64.041 63.100 -0.292 0.000 0.843 107 P CB 0.106 31.568 31.700 -0.396 0.000 0.787 108 E N -0.268 119.877 120.200 -0.092 0.000 2.076 108 E HA -0.078 4.270 4.350 -0.002 0.000 0.190 108 E C 1.947 178.523 176.600 -0.040 0.000 0.979 108 E CA 1.312 57.678 56.400 -0.056 0.000 0.807 108 E CB -1.134 28.536 29.700 -0.050 0.000 0.761 108 E HN 0.023 nan 8.360 nan 0.000 0.454 109 A N 0.189 122.983 122.820 -0.043 0.000 1.902 109 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 109 A C 2.451 180.019 177.584 -0.027 0.000 1.181 109 A CA 1.690 53.700 52.037 -0.046 0.000 0.623 109 A CB -0.759 18.199 19.000 -0.071 0.000 0.818 109 A HN 0.201 nan 8.150 nan 0.000 0.443 110 V N -0.156 119.755 119.914 -0.006 0.000 2.515 110 V HA -0.217 3.902 4.120 -0.002 0.000 0.250 110 V C 2.450 178.563 176.094 0.032 0.000 1.058 110 V CA 2.233 64.552 62.300 0.032 0.000 1.064 110 V CB -0.581 31.288 31.823 0.077 0.000 0.675 110 V HN 0.609 nan 8.190 nan 0.000 0.461 111 K N 0.248 120.654 120.400 0.009 0.000 2.097 111 K HA -0.136 4.182 4.320 -0.002 0.000 0.205 111 K C 1.849 178.460 176.600 0.017 0.000 1.050 111 K CA 1.302 57.596 56.287 0.011 0.000 0.938 111 K CB -0.065 32.431 32.500 -0.007 0.000 0.718 111 K HN 0.425 nan 8.250 nan 0.000 0.442 112 N N 0.552 119.258 118.700 0.009 0.000 2.457 112 N HA -0.057 4.682 4.740 -0.002 0.000 0.180 112 N C 1.274 176.803 175.510 0.033 0.000 1.050 112 N CA 0.632 53.689 53.050 0.012 0.000 0.906 112 N CB 0.180 38.663 38.487 -0.007 0.000 0.968 112 N HN 0.202 nan 8.380 nan 0.000 0.445 113 L N 0.290 121.542 121.223 0.049 0.000 2.558 113 L HA 0.025 4.364 4.340 -0.002 0.000 0.225 113 L C 2.206 179.158 176.870 0.136 0.000 1.128 113 L CA 0.169 55.071 54.840 0.104 0.000 0.868 113 L CB 0.044 42.164 42.059 0.102 0.000 1.006 113 L HN -0.003 nan 8.230 nan 0.000 0.454 114 Q N 1.274 121.124 119.800 0.085 0.000 2.061 114 Q HA -0.178 4.160 4.340 -0.002 0.000 0.204 114 Q C -0.636 175.403 176.000 0.065 0.000 0.984 114 Q CA 2.168 58.012 55.803 0.068 0.000 0.846 114 Q CB -1.139 27.628 28.738 0.049 0.000 0.902 114 Q HN 0.210 nan 8.270 nan 0.000 0.421 115 P HA -0.157 nan 4.420 nan 0.000 0.216 115 P C 0.687 178.041 177.300 0.089 0.000 1.150 115 P CA 1.244 64.384 63.100 0.066 0.000 0.837 115 P CB -0.280 31.459 31.700 0.065 0.000 0.786 116 Y N 0.236 120.548 120.300 0.019 0.000 2.184 116 Y HA -0.125 4.424 4.550 -0.002 0.000 0.290 116 Y C 2.022 177.947 175.900 0.041 0.000 1.129 116 Y CA 1.274 59.390 58.100 0.028 0.000 1.144 116 Y CB -1.043 37.434 38.460 0.027 0.000 0.995 116 Y HN -0.192 nan 8.280 nan 0.000 0.513 117 I N 0.319 120.782 120.570 -0.179 0.000 2.208 117 I HA -0.329 3.840 4.170 -0.002 0.000 0.245 117 I C 2.460 178.468 176.117 -0.181 0.000 1.097 117 I CA 1.853 63.010 61.300 -0.239 0.000 1.363 117 I CB -0.487 37.495 38.000 -0.031 0.000 1.051 117 I HN 0.269 nan 8.210 nan 0.000 0.413 118 Q N 1.193 120.942 119.800 -0.085 0.000 2.084 118 Q HA -0.222 4.116 4.340 -0.002 0.000 0.202 118 Q C 2.206 178.165 176.000 -0.068 0.000 0.978 118 Q CA 1.708 57.481 55.803 -0.051 0.000 0.844 118 Q CB -0.183 28.547 28.738 -0.014 0.000 0.898 118 Q HN 0.234 nan 8.270 nan 0.000 0.426 119 R N -1.084 119.365 120.500 -0.086 0.000 2.073 119 R HA -0.087 4.252 4.340 -0.002 0.000 0.234 119 R C 2.184 178.433 176.300 -0.085 0.000 1.134 119 R CA 1.995 58.055 56.100 -0.065 0.000 0.952 119 R CB -0.452 29.831 30.300 -0.029 0.000 0.850 119 R HN 0.320 nan 8.270 nan 0.000 0.433 120 T N -0.132 114.302 114.554 -0.201 0.000 2.708 120 T HA -0.124 4.224 4.350 -0.002 0.000 0.266 120 T C 1.797 176.461 174.700 -0.060 0.000 1.037 120 T CA 1.532 63.541 62.100 -0.151 0.000 1.146 120 T CB -0.213 68.452 68.868 -0.339 0.000 0.865 120 T HN 0.006 nan 8.240 nan 0.000 0.435 121 V N 2.001 121.872 119.914 -0.071 0.000 2.343 121 V HA -0.171 3.947 4.120 -0.002 0.000 0.247 121 V C 2.366 178.506 176.094 0.075 0.000 1.051 121 V CA 1.739 64.057 62.300 0.031 0.000 1.036 121 V CB -0.579 31.259 31.823 0.025 0.000 0.654 121 V HN 0.416 nan 8.190 nan 0.000 0.451 122 D N 0.033 120.436 120.400 0.005 0.000 2.117 122 D HA -0.153 4.486 4.640 -0.002 0.000 0.197 122 D C 1.912 178.211 176.300 -0.001 0.000 0.987 122 D CA 1.420 55.407 54.000 -0.021 0.000 0.829 122 D CB -0.337 40.442 40.800 -0.035 0.000 0.961 122 D HN 0.423 nan 8.370 nan 0.000 0.460 123 D N -0.136 120.281 120.400 0.027 0.000 2.117 123 D HA -0.096 4.543 4.640 -0.002 0.000 0.197 123 D C 2.060 178.414 176.300 0.091 0.000 0.987 123 D CA 0.394 54.429 54.000 0.059 0.000 0.829 123 D CB -0.201 40.654 40.800 0.091 0.000 0.961 123 D HN 0.109 nan 8.370 nan 0.000 0.460 124 L N 0.179 121.473 121.223 0.118 0.000 2.156 124 L HA -0.017 4.322 4.340 -0.002 0.000 0.208 124 L C 2.312 179.286 176.870 0.172 0.000 1.095 124 L CA 0.911 55.849 54.840 0.164 0.000 0.770 124 L CB -0.624 41.532 42.059 0.161 0.000 0.914 124 L HN 0.071 nan 8.230 nan 0.000 0.439 125 L N -1.186 120.098 121.223 0.102 0.000 2.072 125 L HA -0.156 4.183 4.340 -0.002 0.000 0.205 125 L C 2.523 179.370 176.870 -0.038 0.000 1.079 125 L CA 0.783 55.587 54.840 -0.059 0.000 0.752 125 L CB -0.348 41.583 42.059 -0.214 0.000 0.906 125 L HN 0.206 nan 8.230 nan 0.000 0.436 126 E N 0.403 120.580 120.200 -0.038 0.000 2.110 126 E HA -0.241 4.108 4.350 -0.002 0.000 0.193 126 E C 2.171 178.791 176.600 0.033 0.000 0.988 126 E CA 1.484 57.867 56.400 -0.027 0.000 0.804 126 E CB -0.000 29.689 29.700 -0.019 0.000 0.745 126 E HN 0.410 nan 8.360 nan 0.000 0.458 127 Q N -0.555 119.281 119.800 0.061 0.000 2.046 127 Q HA -0.116 4.223 4.340 -0.002 0.000 0.200 127 Q C 2.277 178.328 176.000 0.084 0.000 0.975 127 Q CA 1.623 57.475 55.803 0.082 0.000 0.836 127 Q CB -0.239 28.561 28.738 0.103 0.000 0.896 127 Q HN 0.382 nan 8.270 nan 0.000 0.428 128 M N 0.701 120.343 119.600 0.070 0.000 2.279 128 M HA -0.192 4.286 4.480 -0.002 0.000 0.264 128 M C 2.005 178.346 176.300 0.068 0.000 1.062 128 M CA 1.377 56.700 55.300 0.038 0.000 1.099 128 M CB 0.101 32.650 32.600 -0.086 0.000 1.394 128 M HN -0.043 nan 8.290 nan 0.000 0.426 129 K N -0.607 119.866 120.400 0.122 0.000 2.116 129 K HA -0.126 4.193 4.320 -0.002 0.000 0.203 129 K C 1.866 178.585 176.600 0.200 0.000 1.052 129 K CA 1.010 57.423 56.287 0.210 0.000 0.952 129 K CB 0.168 32.754 32.500 0.143 0.000 0.729 129 K HN 0.403 nan 8.250 nan 0.000 0.446 130 Q N 0.702 120.579 119.800 0.129 0.000 2.137 130 Q HA -0.092 4.247 4.340 -0.002 0.000 0.198 130 Q C 1.911 177.977 176.000 0.109 0.000 0.960 130 Q CA 0.730 56.596 55.803 0.105 0.000 0.847 130 Q CB -0.156 28.627 28.738 0.076 0.000 0.915 130 Q HN 0.141 nan 8.270 nan 0.000 0.448 131 K N 0.801 121.272 120.400 0.118 0.000 2.059 131 K HA -0.138 4.180 4.320 -0.002 0.000 0.212 131 K C 0.616 177.279 176.600 0.105 0.000 1.050 131 K CA 1.539 57.889 56.287 0.104 0.000 0.927 131 K CB -0.439 32.129 32.500 0.112 0.000 0.714 131 K HN 0.361 nan 8.250 nan 0.000 0.447 132 G N -1.654 107.248 108.800 0.169 0.000 2.663 132 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.686 132 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.686 132 G C -0.027 174.855 174.900 -0.030 0.000 1.288 132 G CA -0.280 44.882 45.100 0.105 0.000 0.836 132 G HN 0.337 nan 8.290 nan 0.000 0.584 133 C N 0.959 120.127 119.300 -0.220 0.000 3.772 133 C HA 0.702 5.161 4.460 -0.002 0.000 0.293 133 C C 2.572 177.405 174.990 -0.262 0.000 1.659 133 C CA 1.321 60.072 59.018 -0.445 0.000 1.810 133 C CB -0.912 26.194 27.740 -1.058 0.000 3.059 133 C HN 1.848 nan 8.230 nan 0.000 0.617 134 A N 1.515 124.246 122.820 -0.148 0.000 1.883 134 A HA -0.114 4.205 4.320 -0.002 0.000 0.217 134 A C 1.575 179.109 177.584 -0.083 0.000 1.186 134 A CA 1.843 53.822 52.037 -0.096 0.000 0.624 134 A CB -0.415 18.553 19.000 -0.052 0.000 0.822 134 A HN 0.690 nan 8.150 nan 0.000 0.444 135 N N 0.201 118.857 118.700 -0.074 0.000 2.346 135 N HA 0.351 5.090 4.740 -0.002 0.000 0.225 135 N C 0.469 175.937 175.510 -0.069 0.000 1.144 135 N CA 0.998 54.013 53.050 -0.058 0.000 0.837 135 N CB 0.426 38.889 38.487 -0.040 0.000 1.069 135 N HN 0.673 nan 8.380 nan 0.000 0.487 136 G N 1.323 110.065 108.800 -0.097 0.000 2.381 136 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.672 136 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.672 136 G C -3.171 171.646 174.900 -0.138 0.000 1.324 136 G CA -1.091 43.949 45.100 -0.101 0.000 0.975 136 G HN -0.053 nan 8.290 nan 0.000 0.593 137 P HA 0.462 nan 4.420 nan 0.000 0.272 137 P C -0.051 177.186 177.300 -0.105 0.000 1.223 137 P CA -0.133 62.882 63.100 -0.142 0.000 0.784 137 P CB 1.258 32.896 31.700 -0.103 0.000 0.923 138 V N 1.779 121.636 119.914 -0.096 0.000 2.612 138 V HA 0.174 4.292 4.120 -0.002 0.000 0.301 138 V C 0.433 176.519 176.094 -0.013 0.000 1.046 138 V CA -0.338 61.945 62.300 -0.028 0.000 0.946 138 V CB 1.367 33.218 31.823 0.047 0.000 1.003 138 V HN 0.542 nan 8.190 nan 0.000 0.459 139 D N 2.542 122.940 120.400 -0.003 0.000 2.365 139 D HA 0.122 4.760 4.640 -0.002 0.000 0.237 139 D C 0.738 177.047 176.300 0.015 0.000 1.190 139 D CA -0.144 53.854 54.000 -0.004 0.000 0.867 139 D CB 1.164 41.959 40.800 -0.007 0.000 1.050 139 D HN 0.461 nan 8.370 nan 0.000 0.491 140 L N 4.329 125.562 121.223 0.016 0.000 2.187 140 L HA -0.155 4.184 4.340 -0.002 0.000 0.213 140 L C 1.714 178.628 176.870 0.072 0.000 1.100 140 L CA 1.177 56.044 54.840 0.046 0.000 0.765 140 L CB 0.116 42.197 42.059 0.037 0.000 0.904 140 L HN 0.374 nan 8.230 nan 0.000 0.437 141 V N 0.563 120.494 119.914 0.029 0.000 2.244 141 V HA -0.300 3.818 4.120 -0.002 0.000 0.244 141 V C 2.539 178.629 176.094 -0.006 0.000 1.042 141 V CA 2.294 64.598 62.300 0.008 0.000 1.006 141 V CB -0.794 31.021 31.823 -0.013 0.000 0.641 141 V HN 0.640 nan 8.190 nan 0.000 0.446 142 K N 0.282 120.680 120.400 -0.003 0.000 2.097 142 K HA -0.169 4.150 4.320 -0.002 0.000 0.205 142 K C 1.819 178.419 176.600 0.000 0.000 1.050 142 K CA 1.856 58.138 56.287 -0.008 0.000 0.938 142 K CB -0.259 32.239 32.500 -0.003 0.000 0.718 142 K HN 0.307 nan 8.250 nan 0.000 0.442 143 E N -0.856 119.363 120.200 0.031 0.000 2.299 143 E HA 0.049 4.397 4.350 -0.002 0.000 0.193 143 E C 0.804 177.473 176.600 0.116 0.000 0.998 143 E CA 0.700 57.136 56.400 0.059 0.000 0.851 143 E CB 0.130 29.871 29.700 0.068 0.000 0.795 143 E HN 0.472 nan 8.360 nan 0.000 0.492 144 F N -1.519 118.374 119.950 -0.096 0.000 2.157 144 F HA 0.371 4.896 4.527 -0.003 0.000 0.277 144 F C 1.689 177.409 175.800 -0.133 0.000 0.904 144 F CA 0.682 58.608 58.000 -0.123 0.000 1.121 144 F CB -0.512 38.417 39.000 -0.118 0.000 1.195 144 F HN -0.071 nan 8.300 nan 0.000 0.726 145 A N 1.585 124.334 122.820 -0.118 0.000 1.940 145 A HA -0.103 4.215 4.320 -0.002 0.000 0.219 145 A C 2.111 179.562 177.584 -0.222 0.000 1.176 145 A CA 1.869 53.784 52.037 -0.203 0.000 0.631 145 A CB -1.068 17.914 19.000 -0.030 0.000 0.814 145 A HN 0.513 nan 8.150 nan 0.000 0.446 146 L N -0.218 120.906 121.223 -0.166 0.000 2.068 146 L HA -0.003 4.336 4.340 -0.002 0.000 0.204 146 L C -0.844 175.895 176.870 -0.218 0.000 1.076 146 L CA 2.004 56.755 54.840 -0.148 0.000 0.753 146 L CB -1.629 40.378 42.059 -0.088 0.000 0.910 146 L HN 0.179 nan 8.230 nan 0.000 0.439 147 P HA -0.094 nan 4.420 nan 0.000 0.217 147 P C 2.155 179.057 177.300 -0.663 0.000 1.150 147 P CA 0.996 63.730 63.100 -0.610 0.000 0.832 147 P CB 0.120 31.393 31.700 -0.711 0.000 0.787 148 V N 0.942 120.521 119.914 -0.558 0.000 2.219 148 V HA -0.197 3.921 4.120 -0.002 0.000 0.248 148 V C -0.405 175.544 176.094 -0.241 0.000 1.053 148 V CA 2.973 64.997 62.300 -0.459 0.000 1.009 148 V CB -2.353 29.081 31.823 -0.647 0.000 0.636 148 V HN 0.188 nan 8.190 nan 0.000 0.445 149 P HA -0.060 nan 4.420 nan 0.000 0.216 149 P C 1.973 179.245 177.300 -0.046 0.000 1.153 149 P CA 1.646 64.692 63.100 -0.090 0.000 0.848 149 P CB -0.086 31.560 31.700 -0.091 0.000 0.787 150 S N -1.355 114.313 115.700 -0.054 0.000 2.348 150 S HA -0.189 4.280 4.470 -0.002 0.000 0.221 150 S C 1.836 176.605 174.600 0.280 0.000 1.033 150 S CA 1.256 59.468 58.200 0.020 0.000 1.010 150 S CB -1.362 61.905 63.200 0.111 0.000 0.891 150 S HN 0.078 nan 8.310 nan 0.000 0.442 151 Y N 1.641 122.010 120.300 0.115 0.000 2.165 151 Y HA -0.055 4.493 4.550 -0.002 0.000 0.286 151 Y C 2.211 178.253 175.900 0.236 0.000 1.155 151 Y CA -0.134 58.082 58.100 0.192 0.000 1.164 151 Y CB -1.123 37.418 38.460 0.134 0.000 0.978 151 Y HN 0.213 nan 8.280 nan 0.000 0.513 152 I N -0.915 119.859 120.570 0.340 0.000 2.113 152 I HA -0.305 3.863 4.170 -0.002 0.000 0.238 152 I C 2.380 178.653 176.117 0.260 0.000 1.070 152 I CA 1.388 62.894 61.300 0.343 0.000 1.332 152 I CB -0.478 37.648 38.000 0.211 0.000 1.044 152 I HN 0.117 nan 8.210 nan 0.000 0.402 153 I N -0.019 120.636 120.570 0.142 0.000 2.286 153 I HA -0.317 3.852 4.170 -0.002 0.000 0.248 153 I C 2.273 178.449 176.117 0.098 0.000 1.115 153 I CA 1.787 63.133 61.300 0.077 0.000 1.392 153 I CB -0.454 37.521 38.000 -0.042 0.000 1.065 153 I HN 0.113 nan 8.210 nan 0.000 0.418 154 Y N 0.751 121.125 120.300 0.123 0.000 2.181 154 Y HA -0.203 4.345 4.550 -0.002 0.000 0.288 154 Y C 2.737 178.693 175.900 0.093 0.000 1.146 154 Y CA 1.895 60.051 58.100 0.094 0.000 1.164 154 Y CB -1.396 37.102 38.460 0.062 0.000 0.982 154 Y HN 0.168 nan 8.280 nan 0.000 0.515 155 T N 0.376 115.099 114.554 0.280 0.000 2.821 155 T HA -0.123 4.225 4.350 -0.002 0.000 0.267 155 T C 2.146 176.883 174.700 0.061 0.000 1.046 155 T CA 1.142 63.337 62.100 0.159 0.000 1.139 155 T CB -0.477 68.495 68.868 0.172 0.000 0.871 155 T HN 0.215 nan 8.240 nan 0.000 0.454 156 L N 0.394 121.659 121.223 0.070 0.000 2.141 156 L HA 0.002 4.341 4.340 -0.002 0.000 0.209 156 L C 2.404 179.293 176.870 0.031 0.000 1.094 156 L CA 1.008 55.850 54.840 0.003 0.000 0.763 156 L CB -0.581 41.480 42.059 0.004 0.000 0.908 156 L HN 0.271 nan 8.230 nan 0.000 0.437 157 L N -0.615 120.670 121.223 0.103 0.000 2.109 157 L HA -0.045 4.294 4.340 -0.002 0.000 0.207 157 L C 1.530 178.467 176.870 0.112 0.000 1.086 157 L CA 1.272 56.189 54.840 0.128 0.000 0.760 157 L CB -0.386 41.790 42.059 0.195 0.000 0.910 157 L HN 0.525 nan 8.230 nan 0.000 0.437 158 G N -1.257 107.614 108.800 0.117 0.000 2.276 158 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.177 158 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.177 158 G C -0.041 174.929 174.900 0.116 0.000 1.017 158 G CA -0.387 44.767 45.100 0.090 0.000 0.750 158 G HN -0.013 nan 8.290 nan 0.000 0.506 159 V N 2.011 122.022 119.914 0.162 0.000 2.637 159 V HA 0.342 4.461 4.120 -0.002 0.000 0.296 159 V C -1.265 174.887 176.094 0.097 0.000 1.046 159 V CA -0.826 61.567 62.300 0.156 0.000 1.066 159 V CB 1.045 32.917 31.823 0.081 0.000 0.968 159 V HN 0.153 nan 8.190 nan 0.000 0.483 160 P HA 0.069 nan 4.420 nan 0.000 0.269 160 P C 0.463 177.794 177.300 0.052 0.000 1.209 160 P CA -0.189 62.961 63.100 0.084 0.000 0.776 160 P CB 0.379 32.127 31.700 0.081 0.000 0.876 161 F N 3.678 123.609 119.950 -0.031 0.000 2.091 161 F HA -0.265 4.261 4.527 -0.002 0.000 0.299 161 F C 1.865 177.602 175.800 -0.105 0.000 1.103 161 F CA 2.079 60.038 58.000 -0.069 0.000 1.228 161 F CB -0.420 38.559 39.000 -0.035 0.000 0.984 161 F HN 0.353 nan 8.300 nan 0.000 0.477 162 N N -0.475 118.140 118.700 -0.141 0.000 2.520 162 N HA -0.161 4.578 4.740 -0.002 0.000 0.185 162 N C 0.621 175.976 175.510 -0.258 0.000 1.068 162 N CA 1.389 54.295 53.050 -0.240 0.000 0.911 162 N CB -0.631 37.848 38.487 -0.014 0.000 0.961 162 N HN 0.321 nan 8.380 nan 0.000 0.446 163 D N 0.543 120.804 120.400 -0.232 0.000 2.354 163 D HA 0.157 4.795 4.640 -0.002 0.000 0.209 163 D C 2.052 178.142 176.300 -0.350 0.000 1.015 163 D CA -0.078 53.794 54.000 -0.214 0.000 0.867 163 D CB 0.180 40.905 40.800 -0.124 0.000 0.933 163 D HN 0.237 nan 8.370 nan 0.000 0.520 164 L N 0.627 121.557 121.223 -0.488 0.000 2.012 164 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 164 L C 2.408 179.047 176.870 -0.384 0.000 1.073 164 L CA 1.367 55.859 54.840 -0.580 0.000 0.748 164 L CB -0.335 41.142 42.059 -0.970 0.000 0.891 164 L HN 0.057 nan 8.230 nan 0.000 0.431 165 E N -0.561 119.444 120.200 -0.325 0.000 2.077 165 E HA -0.278 4.070 4.350 -0.002 0.000 0.193 165 E C 2.189 178.773 176.600 -0.025 0.000 0.989 165 E CA 1.333 57.696 56.400 -0.062 0.000 0.800 165 E CB -0.126 29.550 29.700 -0.041 0.000 0.746 165 E HN 0.443 nan 8.360 nan 0.000 0.452 166 Y N 0.424 120.626 120.300 -0.163 0.000 2.220 166 Y HA -0.149 4.399 4.550 -0.002 0.000 0.291 166 Y C 1.839 177.643 175.900 -0.160 0.000 1.129 166 Y CA 0.995 59.013 58.100 -0.137 0.000 1.161 166 Y CB -0.073 38.297 38.460 -0.151 0.000 0.997 166 Y HN 0.080 nan 8.280 nan 0.000 0.522 167 L N -0.313 120.702 121.223 -0.347 0.000 2.201 167 L HA -0.151 4.188 4.340 -0.002 0.000 0.212 167 L C 2.232 179.006 176.870 -0.160 0.000 1.105 167 L CA 1.921 56.475 54.840 -0.477 0.000 0.775 167 L CB -1.814 39.676 42.059 -0.949 0.000 0.913 167 L HN 0.269 nan 8.230 nan 0.000 0.440 168 T N -1.041 113.510 114.554 -0.005 0.000 2.821 168 T HA -0.218 4.130 4.350 -0.002 0.000 0.267 168 T C 1.825 176.544 174.700 0.032 0.000 1.046 168 T CA 1.248 63.471 62.100 0.206 0.000 1.139 168 T CB 0.036 69.076 68.868 0.287 0.000 0.871 168 T HN 0.373 nan 8.240 nan 0.000 0.454 169 Q N 0.352 120.103 119.800 -0.081 0.000 2.084 169 Q HA -0.169 4.170 4.340 -0.002 0.000 0.202 169 Q C 2.305 178.208 176.000 -0.162 0.000 0.978 169 Q CA 1.124 56.854 55.803 -0.122 0.000 0.844 169 Q CB -0.024 28.618 28.738 -0.161 0.000 0.898 169 Q HN 0.358 nan 8.270 nan 0.000 0.426 170 Q N 0.534 120.167 119.800 -0.279 0.000 2.084 170 Q HA -0.147 4.192 4.340 -0.002 0.000 0.202 170 Q C 1.718 177.673 176.000 -0.075 0.000 0.978 170 Q CA 1.446 57.118 55.803 -0.219 0.000 0.844 170 Q CB -0.593 27.954 28.738 -0.319 0.000 0.898 170 Q HN 0.562 nan 8.270 nan 0.000 0.426 171 N N 0.108 118.795 118.700 -0.022 0.000 2.244 171 N HA -0.123 4.616 4.740 -0.002 0.000 0.183 171 N C 1.608 177.102 175.510 -0.026 0.000 1.016 171 N CA 0.960 54.012 53.050 0.003 0.000 0.866 171 N CB 0.164 38.669 38.487 0.029 0.000 0.980 171 N HN 0.177 nan 8.380 nan 0.000 0.430 172 A N 1.363 124.165 122.820 -0.030 0.000 1.972 172 A HA -0.072 4.247 4.320 -0.002 0.000 0.219 172 A C 2.036 179.602 177.584 -0.030 0.000 1.169 172 A CA 0.667 52.684 52.037 -0.034 0.000 0.635 172 A CB -0.348 18.632 19.000 -0.033 0.000 0.810 172 A HN 0.287 nan 8.150 nan 0.000 0.446 173 I N 0.118 120.668 120.570 -0.033 0.000 2.286 173 I HA -0.226 3.943 4.170 -0.002 0.000 0.248 173 I C 2.496 178.606 176.117 -0.011 0.000 1.115 173 I CA 1.420 62.706 61.300 -0.023 0.000 1.392 173 I CB -1.353 36.630 38.000 -0.027 0.000 1.065 173 I HN 0.395 nan 8.210 nan 0.000 0.418 174 R N 0.625 121.122 120.500 -0.004 0.000 2.091 174 R HA -0.142 4.197 4.340 -0.002 0.000 0.238 174 R C 1.854 178.151 176.300 -0.005 0.000 1.136 174 R CA 2.036 58.141 56.100 0.008 0.000 0.959 174 R CB -0.757 29.556 30.300 0.021 0.000 0.856 174 R HN 0.518 nan 8.270 nan 0.000 0.437 175 T N -1.913 112.630 114.554 -0.018 0.000 3.122 175 T HA 0.062 4.410 4.350 -0.002 0.000 0.250 175 T C 0.481 175.169 174.700 -0.021 0.000 1.067 175 T CA -0.432 61.655 62.100 -0.022 0.000 0.966 175 T CB -0.218 68.630 68.868 -0.033 0.000 1.002 175 T HN 0.076 nan 8.240 nan 0.000 0.542 176 N N 0.962 119.651 118.700 -0.018 0.000 2.497 176 N HA 0.187 4.926 4.740 -0.002 0.000 0.271 176 N C 1.468 176.970 175.510 -0.013 0.000 1.142 176 N CA 0.193 53.233 53.050 -0.016 0.000 0.965 176 N CB 1.331 39.808 38.487 -0.016 0.000 1.077 176 N HN 0.317 nan 8.380 nan 0.000 0.462 177 G N 1.809 110.601 108.800 -0.013 0.000 2.422 177 G HA2 -0.175 3.783 3.960 -0.002 0.000 0.218 177 G HA3 -0.175 3.783 3.960 -0.002 0.000 0.218 177 G C 0.949 175.843 174.900 -0.010 0.000 1.146 177 G CA 0.440 45.533 45.100 -0.012 0.000 0.769 177 G HN 0.595 nan 8.290 nan 0.000 0.547 178 S N 0.627 116.322 115.700 -0.009 0.000 2.754 178 S HA 0.270 4.738 4.470 -0.002 0.000 0.223 178 S C 0.524 175.121 174.600 -0.005 0.000 0.951 178 S CA -0.183 58.013 58.200 -0.007 0.000 0.954 178 S CB 0.147 63.343 63.200 -0.007 0.000 0.780 178 S HN 0.169 nan 8.310 nan 0.000 0.509 179 S N 2.119 117.815 115.700 -0.006 0.000 2.451 179 S HA 0.360 4.829 4.470 -0.002 0.000 0.301 179 S C 0.463 175.062 174.600 -0.002 0.000 1.116 179 S CA -0.649 57.548 58.200 -0.004 0.000 1.093 179 S CB 1.282 64.480 63.200 -0.004 0.000 1.017 179 S HN 0.285 nan 8.310 nan 0.000 0.482 180 T N 2.600 117.154 114.554 0.001 0.000 2.802 180 T HA 0.199 4.548 4.350 -0.002 0.000 0.305 180 T C 1.659 176.360 174.700 0.003 0.000 1.053 180 T CA 0.002 62.102 62.100 0.001 0.000 1.058 180 T CB 0.491 69.361 68.868 0.004 0.000 0.988 180 T HN 0.717 nan 8.240 nan 0.000 0.539 181 A N 1.422 124.243 122.820 0.002 0.000 2.019 181 A HA -0.083 4.236 4.320 -0.002 0.000 0.219 181 A C 2.421 180.010 177.584 0.008 0.000 1.164 181 A CA 0.959 52.998 52.037 0.004 0.000 0.644 181 A CB -0.332 18.669 19.000 0.002 0.000 0.805 181 A HN 0.611 nan 8.150 nan 0.000 0.449 182 R N 0.089 120.593 120.500 0.008 0.000 2.075 182 R HA -0.132 4.207 4.340 -0.002 0.000 0.230 182 R C 2.007 178.315 176.300 0.014 0.000 1.140 182 R CA 1.917 58.024 56.100 0.010 0.000 0.928 182 R CB -0.714 29.592 30.300 0.010 0.000 0.834 182 R HN 0.760 nan 8.270 nan 0.000 0.429 183 E N 0.190 120.397 120.200 0.012 0.000 2.085 183 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 183 E C 1.973 178.583 176.600 0.016 0.000 0.994 183 E CA 1.323 57.731 56.400 0.014 0.000 0.801 183 E CB -0.182 29.523 29.700 0.009 0.000 0.743 183 E HN 0.348 nan 8.360 nan 0.000 0.453 184 A N 1.020 123.849 122.820 0.015 0.000 1.902 184 A HA -0.170 4.148 4.320 -0.002 0.000 0.217 184 A C 2.342 179.947 177.584 0.035 0.000 1.181 184 A CA 1.667 53.718 52.037 0.022 0.000 0.623 184 A CB -0.382 18.628 19.000 0.016 0.000 0.818 184 A HN 0.114 nan 8.150 nan 0.000 0.443 185 S N -0.641 115.076 115.700 0.029 0.000 2.436 185 S HA 0.135 4.603 4.470 -0.002 0.000 0.228 185 S C 2.167 176.785 174.600 0.031 0.000 1.014 185 S CA 0.814 59.032 58.200 0.030 0.000 0.950 185 S CB -0.226 62.985 63.200 0.018 0.000 0.784 185 S HN 0.757 nan 8.310 nan 0.000 0.504 186 A N 1.254 124.092 122.820 0.030 0.000 1.968 186 A HA 0.291 4.609 4.320 -0.002 0.000 0.217 186 A C 2.234 179.846 177.584 0.047 0.000 1.169 186 A CA 1.336 53.394 52.037 0.034 0.000 0.638 186 A CB -0.700 18.320 19.000 0.032 0.000 0.812 186 A HN 0.478 nan 8.150 nan 0.000 0.446 187 A N 0.181 123.029 122.820 0.046 0.000 1.929 187 A HA -0.118 4.201 4.320 -0.002 0.000 0.216 187 A C 1.939 179.582 177.584 0.098 0.000 1.176 187 A CA 1.502 53.570 52.037 0.052 0.000 0.628 187 A CB -0.484 18.535 19.000 0.031 0.000 0.816 187 A HN 0.493 nan 8.150 nan 0.000 0.444 188 N N 0.451 119.216 118.700 0.109 0.000 2.084 188 N HA -0.192 4.546 4.740 -0.002 0.000 0.190 188 N C 2.067 177.614 175.510 0.061 0.000 1.030 188 N CA 1.858 55.003 53.050 0.158 0.000 0.849 188 N CB -0.486 38.071 38.487 0.118 0.000 1.012 188 N HN 0.847 nan 8.380 nan 0.000 0.423 189 Q N 0.398 120.212 119.800 0.023 0.000 2.230 189 Q HA -0.086 4.253 4.340 -0.002 0.000 0.202 189 Q C 1.652 177.680 176.000 0.047 0.000 0.963 189 Q CA 1.185 56.986 55.803 -0.003 0.000 0.866 189 Q CB -0.172 28.564 28.738 -0.003 0.000 0.931 189 Q HN 0.199 nan 8.270 nan 0.000 0.452 190 E N 1.775 122.024 120.200 0.082 0.000 2.031 190 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 190 E C 1.948 178.646 176.600 0.162 0.000 0.994 190 E CA 1.479 57.950 56.400 0.119 0.000 0.800 190 E CB -0.318 29.451 29.700 0.115 0.000 0.752 190 E HN 0.471 nan 8.360 nan 0.000 0.447 191 L N -0.075 121.255 121.223 0.178 0.000 2.056 191 L HA -0.129 4.210 4.340 -0.002 0.000 0.207 191 L C 2.676 179.714 176.870 0.279 0.000 1.078 191 L CA 0.907 55.904 54.840 0.261 0.000 0.749 191 L CB -0.461 41.824 42.059 0.376 0.000 0.901 191 L HN 0.204 nan 8.230 nan 0.000 0.433 192 L N -0.230 121.070 121.223 0.127 0.000 2.046 192 L HA -0.268 4.071 4.340 -0.002 0.000 0.208 192 L C 2.228 179.130 176.870 0.054 0.000 1.077 192 L CA 1.528 56.352 54.840 -0.027 0.000 0.747 192 L CB -0.433 41.476 42.059 -0.251 0.000 0.896 192 L HN 0.287 nan 8.230 nan 0.000 0.432 193 D N -1.213 119.231 120.400 0.074 0.000 2.117 193 D HA -0.275 4.364 4.640 -0.002 0.000 0.197 193 D C 2.035 178.403 176.300 0.113 0.000 0.987 193 D CA 1.114 55.158 54.000 0.075 0.000 0.829 193 D CB -0.048 40.795 40.800 0.073 0.000 0.961 193 D HN 0.300 nan 8.370 nan 0.000 0.460 194 Y N 0.620 120.953 120.300 0.055 0.000 2.181 194 Y HA -0.085 4.464 4.550 -0.002 0.000 0.288 194 Y C 1.901 177.839 175.900 0.063 0.000 1.146 194 Y CA 1.357 59.492 58.100 0.057 0.000 1.164 194 Y CB -0.173 38.331 38.460 0.072 0.000 0.982 194 Y HN 0.009 nan 8.280 nan 0.000 0.515 195 L N -0.495 120.890 121.223 0.269 0.000 2.083 195 L HA -0.204 4.134 4.340 -0.002 0.000 0.209 195 L C 2.743 179.649 176.870 0.060 0.000 1.083 195 L CA 1.083 56.039 54.840 0.193 0.000 0.752 195 L CB -0.967 41.245 42.059 0.256 0.000 0.899 195 L HN 0.328 nan 8.230 nan 0.000 0.433 196 A N -0.011 122.832 122.820 0.038 0.000 1.930 196 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 196 A C 2.100 179.663 177.584 -0.036 0.000 1.175 196 A CA 1.434 53.474 52.037 0.004 0.000 0.627 196 A CB -0.424 18.576 19.000 0.001 0.000 0.815 196 A HN 0.255 nan 8.150 nan 0.000 0.443 197 I N -0.977 119.544 120.570 -0.082 0.000 2.286 197 I HA -0.132 4.037 4.170 -0.002 0.000 0.245 197 I C 2.175 178.201 176.117 -0.153 0.000 1.104 197 I CA 0.695 61.917 61.300 -0.128 0.000 1.397 197 I CB -0.453 37.435 38.000 -0.186 0.000 1.072 197 I HN 0.286 nan 8.210 nan 0.000 0.417 198 L N -0.333 120.771 121.223 -0.199 0.000 2.131 198 L HA -0.125 4.213 4.340 -0.002 0.000 0.210 198 L C 2.414 179.250 176.870 -0.055 0.000 1.092 198 L CA 1.541 56.291 54.840 -0.150 0.000 0.759 198 L CB -0.476 41.510 42.059 -0.123 0.000 0.903 198 L HN 0.040 nan 8.230 nan 0.000 0.435 199 V N -0.633 119.264 119.914 -0.028 0.000 2.358 199 V HA -0.204 3.914 4.120 -0.002 0.000 0.246 199 V C 2.537 178.622 176.094 -0.015 0.000 1.047 199 V CA 1.463 63.760 62.300 -0.004 0.000 1.035 199 V CB -0.534 31.297 31.823 0.013 0.000 0.658 199 V HN 0.419 nan 8.190 nan 0.000 0.452 200 E N -0.036 120.146 120.200 -0.029 0.000 2.110 200 E HA -0.227 4.122 4.350 -0.002 0.000 0.193 200 E C 2.254 178.836 176.600 -0.030 0.000 0.988 200 E CA 1.223 57.606 56.400 -0.028 0.000 0.804 200 E CB -0.234 29.446 29.700 -0.034 0.000 0.745 200 E HN 0.694 nan 8.360 nan 0.000 0.458 201 Q N 0.112 119.887 119.800 -0.042 0.000 2.016 201 Q HA -0.054 4.285 4.340 -0.002 0.000 0.200 201 Q C 2.097 178.082 176.000 -0.024 0.000 0.978 201 Q CA 0.801 56.581 55.803 -0.038 0.000 0.833 201 Q CB -0.038 28.668 28.738 -0.053 0.000 0.895 201 Q HN 0.042 nan 8.270 nan 0.000 0.427 202 R N 0.598 121.086 120.500 -0.019 0.000 2.237 202 R HA -0.024 4.315 4.340 -0.002 0.000 0.219 202 R C 2.043 178.338 176.300 -0.007 0.000 1.080 202 R CA 0.653 56.747 56.100 -0.010 0.000 0.995 202 R CB -0.465 29.834 30.300 -0.002 0.000 0.875 202 R HN 0.337 nan 8.270 nan 0.000 0.462 203 L N -0.182 121.036 121.223 -0.008 0.000 2.131 203 L HA -0.101 4.238 4.340 -0.002 0.000 0.206 203 L C 2.152 179.017 176.870 -0.008 0.000 1.087 203 L CA 0.762 55.599 54.840 -0.006 0.000 0.767 203 L CB -0.173 41.883 42.059 -0.005 0.000 0.917 203 L HN -0.085 nan 8.230 nan 0.000 0.441 204 V N -0.862 119.045 119.914 -0.011 0.000 2.239 204 V HA -0.142 3.976 4.120 -0.002 0.000 0.242 204 V C 0.800 176.887 176.094 -0.011 0.000 1.038 204 V CA 1.217 63.510 62.300 -0.011 0.000 1.002 204 V CB -0.206 31.608 31.823 -0.014 0.000 0.641 204 V HN 0.270 nan 8.190 nan 0.000 0.449 205 E N 1.420 121.612 120.200 -0.012 0.000 2.437 205 E HA 0.311 4.659 4.350 -0.002 0.000 0.238 205 E C -2.617 173.976 176.600 -0.011 0.000 0.969 205 E CA -2.940 53.453 56.400 -0.011 0.000 0.759 205 E CB 1.107 30.800 29.700 -0.012 0.000 1.283 205 E HN 0.273 nan 8.360 nan 0.000 0.416 206 P HA 0.180 nan 4.420 nan 0.000 0.272 206 P C -0.435 176.859 177.300 -0.010 0.000 1.240 206 P CA -0.366 62.729 63.100 -0.009 0.000 0.791 206 P CB 1.260 32.955 31.700 -0.009 0.000 0.978 207 K N 0.064 120.457 120.400 -0.011 0.000 2.092 207 K HA 0.286 4.605 4.320 -0.002 0.000 0.252 207 K C -0.955 175.633 176.600 -0.020 0.000 0.988 207 K CA -0.565 55.713 56.287 -0.014 0.000 0.837 207 K CB -0.183 32.310 32.500 -0.011 0.000 1.493 207 K HN 0.304 nan 8.250 nan 0.000 0.449 208 D N 1.838 122.221 120.400 -0.028 0.000 2.639 208 D HA 0.211 4.849 4.640 -0.002 0.000 0.233 208 D C -1.347 174.925 176.300 -0.047 0.000 1.161 208 D CA -0.088 53.888 54.000 -0.040 0.000 1.003 208 D CB -0.232 40.539 40.800 -0.048 0.000 1.034 208 D HN 0.396 nan 8.370 nan 0.000 0.514 209 D N -0.807 119.572 120.400 -0.034 0.000 2.615 209 D HA 0.179 4.817 4.640 -0.002 0.000 0.267 209 D C 0.975 177.263 176.300 -0.019 0.000 1.236 209 D CA -0.749 53.233 54.000 -0.029 0.000 0.839 209 D CB 0.357 41.156 40.800 -0.003 0.000 1.380 209 D HN 0.005 nan 8.370 nan 0.000 0.433 210 I N 0.064 120.627 120.570 -0.011 0.000 2.264 210 I HA -0.206 3.962 4.170 -0.002 0.000 0.248 210 I C 1.979 178.117 176.117 0.035 0.000 1.111 210 I CA 1.040 62.344 61.300 0.007 0.000 1.382 210 I CB -0.327 37.692 38.000 0.032 0.000 1.060 210 I HN 0.421 nan 8.210 nan 0.000 0.418 211 I N 0.105 120.705 120.570 0.049 0.000 2.226 211 I HA -0.254 3.914 4.170 -0.002 0.000 0.245 211 I C 2.554 178.689 176.117 0.029 0.000 1.100 211 I CA 1.282 62.613 61.300 0.052 0.000 1.374 211 I CB -0.327 37.712 38.000 0.064 0.000 1.057 211 I HN 0.152 nan 8.210 nan 0.000 0.413 212 S N 0.547 116.256 115.700 0.015 0.000 2.402 212 S HA -0.151 4.318 4.470 -0.002 0.000 0.229 212 S C 1.912 176.512 174.600 -0.000 0.000 1.021 212 S CA 1.164 59.366 58.200 0.004 0.000 0.974 212 S CB -0.131 63.067 63.200 -0.004 0.000 0.800 212 S HN 0.383 nan 8.310 nan 0.000 0.484 213 K N 0.992 121.391 120.400 -0.002 0.000 2.057 213 K HA 0.101 4.419 4.320 -0.002 0.000 0.206 213 K C 1.928 178.527 176.600 -0.002 0.000 1.050 213 K CA 0.817 57.098 56.287 -0.009 0.000 0.935 213 K CB -0.241 32.248 32.500 -0.017 0.000 0.715 213 K HN 0.264 nan 8.250 nan 0.000 0.439 214 L N 0.403 121.633 121.223 0.012 0.000 2.056 214 L HA -0.236 4.103 4.340 -0.002 0.000 0.207 214 L C 2.490 179.368 176.870 0.013 0.000 1.078 214 L CA 0.896 55.746 54.840 0.018 0.000 0.749 214 L CB -0.459 41.624 42.059 0.040 0.000 0.901 214 L HN 0.336 nan 8.230 nan 0.000 0.433 215 C N -0.820 118.488 119.300 0.013 0.000 2.453 215 C HA -0.147 4.312 4.460 -0.002 0.000 0.277 215 C C 2.942 177.934 174.990 0.003 0.000 1.262 215 C CA 1.334 60.358 59.018 0.009 0.000 1.718 215 C CB -0.779 26.965 27.740 0.007 0.000 2.031 215 C HN 0.514 nan 8.230 nan 0.000 0.480 216 T N 0.618 115.171 114.554 -0.001 0.000 2.701 216 T HA -0.136 4.212 4.350 -0.002 0.000 0.263 216 T C 1.629 176.325 174.700 -0.006 0.000 1.040 216 T CA 1.552 63.650 62.100 -0.005 0.000 1.147 216 T CB -0.245 68.618 68.868 -0.008 0.000 0.865 216 T HN 0.583 nan 8.240 nan 0.000 0.426 217 E N 0.205 120.400 120.200 -0.009 0.000 2.230 217 E HA 0.008 4.356 4.350 -0.002 0.000 0.192 217 E C 2.386 178.978 176.600 -0.013 0.000 0.987 217 E CA 0.644 57.035 56.400 -0.013 0.000 0.841 217 E CB 0.205 29.893 29.700 -0.021 0.000 0.783 217 E HN 0.328 nan 8.360 nan 0.000 0.481 218 Q N -0.969 118.827 119.800 -0.008 0.000 2.534 218 Q HA 0.126 4.465 4.340 -0.002 0.000 0.252 218 Q C 2.286 178.290 176.000 0.007 0.000 0.850 218 Q CA 0.397 56.197 55.803 -0.005 0.000 0.974 218 Q CB 0.117 28.848 28.738 -0.013 0.000 1.205 218 Q HN 0.142 nan 8.270 nan 0.000 0.593 219 V N 2.297 122.217 119.914 0.010 0.000 2.244 219 V HA -0.204 3.914 4.120 -0.002 0.000 0.244 219 V C 2.289 178.389 176.094 0.010 0.000 1.042 219 V CA 1.865 64.173 62.300 0.013 0.000 1.006 219 V CB -0.499 31.332 31.823 0.014 0.000 0.641 219 V HN 0.262 nan 8.190 nan 0.000 0.446 220 K N 0.095 120.499 120.400 0.006 0.000 2.020 220 K HA -0.177 4.142 4.320 -0.002 0.000 0.212 220 K C 0.092 176.695 176.600 0.005 0.000 1.050 220 K CA 2.098 58.387 56.287 0.004 0.000 0.929 220 K CB -1.444 31.057 32.500 0.001 0.000 0.714 220 K HN 0.424 nan 8.250 nan 0.000 0.443 221 P HA -0.056 nan 4.420 nan 0.000 0.231 221 P C 0.282 177.589 177.300 0.012 0.000 1.158 221 P CA 1.324 64.428 63.100 0.007 0.000 0.763 221 P CB 0.092 31.795 31.700 0.006 0.000 0.805 222 G N -0.873 107.935 108.800 0.014 0.000 2.136 222 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.242 222 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.242 222 G C 0.952 175.869 174.900 0.028 0.000 0.989 222 G CA 0.369 45.480 45.100 0.019 0.000 0.682 222 G HN 0.232 nan 8.290 nan 0.000 0.522 223 N N 0.057 118.775 118.700 0.030 0.000 2.216 223 N HA 0.150 4.888 4.740 -0.002 0.000 0.183 223 N C 1.339 176.883 175.510 0.057 0.000 1.017 223 N CA 1.715 54.793 53.050 0.047 0.000 0.861 223 N CB 0.001 38.505 38.487 0.028 0.000 0.986 223 N HN 0.990 nan 8.380 nan 0.000 0.428 224 I N -3.922 116.673 120.570 0.041 0.000 3.074 224 I HA 0.489 4.657 4.170 -0.002 0.000 0.310 224 I C -1.002 175.137 176.117 0.036 0.000 1.153 224 I CA -1.152 60.175 61.300 0.046 0.000 0.993 224 I CB 2.186 40.213 38.000 0.045 0.000 1.237 224 I HN -0.317 nan 8.210 nan 0.000 0.443 225 D N 1.586 122.008 120.400 0.037 0.000 2.387 225 D HA 0.232 4.871 4.640 -0.002 0.000 0.251 225 D C 0.818 177.134 176.300 0.027 0.000 1.141 225 D CA -0.242 53.775 54.000 0.028 0.000 0.987 225 D CB 1.812 42.627 40.800 0.026 0.000 1.116 225 D HN 0.643 nan 8.370 nan 0.000 0.491 226 K N 0.030 120.442 120.400 0.020 0.000 2.032 226 K HA -0.153 4.165 4.320 -0.002 0.000 0.209 226 K C 1.856 178.469 176.600 0.023 0.000 1.048 226 K CA 1.980 58.279 56.287 0.019 0.000 0.927 226 K CB -0.338 32.169 32.500 0.011 0.000 0.712 226 K HN 0.412 nan 8.250 nan 0.000 0.441 227 S N -0.057 115.654 115.700 0.018 0.000 2.474 227 S HA -0.106 4.363 4.470 -0.002 0.000 0.235 227 S C 1.279 175.896 174.600 0.029 0.000 0.997 227 S CA 1.234 59.443 58.200 0.016 0.000 0.949 227 S CB -0.229 62.974 63.200 0.005 0.000 0.766 227 S HN 0.255 nan 8.310 nan 0.000 0.517 228 D N 2.270 122.693 120.400 0.039 0.000 2.162 228 D HA 0.199 4.838 4.640 -0.002 0.000 0.203 228 D C 2.261 178.603 176.300 0.070 0.000 0.967 228 D CA 1.262 55.295 54.000 0.055 0.000 0.840 228 D CB -0.639 40.196 40.800 0.058 0.000 0.972 228 D HN 0.523 nan 8.370 nan 0.000 0.482 229 A N 0.608 123.465 122.820 0.062 0.000 1.972 229 A HA -0.121 4.197 4.320 -0.002 0.000 0.219 229 A C 2.430 180.069 177.584 0.090 0.000 1.169 229 A CA 1.088 53.168 52.037 0.073 0.000 0.635 229 A CB -0.587 18.446 19.000 0.054 0.000 0.810 229 A HN 0.142 nan 8.150 nan 0.000 0.446 230 V N -0.186 119.774 119.914 0.076 0.000 2.307 230 V HA -0.222 3.897 4.120 -0.002 0.000 0.245 230 V C 2.681 178.848 176.094 0.122 0.000 1.045 230 V CA 1.873 64.226 62.300 0.089 0.000 1.024 230 V CB -0.726 31.123 31.823 0.043 0.000 0.651 230 V HN 0.520 nan 8.190 nan 0.000 0.449 231 Q N -0.336 119.519 119.800 0.092 0.000 2.119 231 Q HA -0.058 4.281 4.340 -0.002 0.000 0.201 231 Q C 2.238 178.331 176.000 0.156 0.000 0.972 231 Q CA 1.637 57.507 55.803 0.111 0.000 0.847 231 Q CB -0.316 28.458 28.738 0.061 0.000 0.903 231 Q HN 0.601 nan 8.270 nan 0.000 0.433 232 I N 0.509 121.163 120.570 0.140 0.000 2.252 232 I HA -0.229 3.939 4.170 -0.002 0.000 0.245 232 I C 2.340 178.560 176.117 0.173 0.000 1.102 232 I CA 0.939 62.333 61.300 0.158 0.000 1.385 232 I CB -0.423 37.693 38.000 0.194 0.000 1.064 232 I HN 0.050 nan 8.210 nan 0.000 0.414 233 A N 0.702 123.632 122.820 0.183 0.000 1.902 233 A HA -0.268 4.051 4.320 -0.002 0.000 0.217 233 A C 2.238 179.946 177.584 0.208 0.000 1.181 233 A CA 1.560 53.712 52.037 0.192 0.000 0.623 233 A CB -0.986 18.128 19.000 0.191 0.000 0.818 233 A HN 0.437 nan 8.150 nan 0.000 0.443 234 F N 0.168 120.162 119.950 0.074 0.000 2.146 234 F HA -0.106 4.420 4.527 -0.002 0.000 0.298 234 F C 1.873 177.685 175.800 0.021 0.000 1.096 234 F CA 1.547 59.580 58.000 0.056 0.000 1.275 234 F CB -0.263 38.765 39.000 0.047 0.000 1.008 234 F HN 0.226 nan 8.300 nan 0.000 0.480 235 L N 0.441 121.722 121.223 0.097 0.000 2.012 235 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 235 L C 2.000 178.810 176.870 -0.100 0.000 1.073 235 L CA 1.898 56.710 54.840 -0.047 0.000 0.748 235 L CB -0.982 41.033 42.059 -0.074 0.000 0.891 235 L HN 0.227 nan 8.230 nan 0.000 0.431 236 L N -0.873 120.341 121.223 -0.015 0.000 2.131 236 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 236 L C 2.500 179.336 176.870 -0.057 0.000 1.092 236 L CA 0.858 55.705 54.840 0.012 0.000 0.759 236 L CB -0.670 41.479 42.059 0.151 0.000 0.903 236 L HN 0.438 nan 8.230 nan 0.000 0.435 237 L N 0.420 121.564 121.223 -0.132 0.000 2.068 237 L HA -0.081 4.258 4.340 -0.002 0.000 0.204 237 L C 2.502 179.184 176.870 -0.313 0.000 1.076 237 L CA 1.907 56.601 54.840 -0.243 0.000 0.753 237 L CB -0.229 41.681 42.059 -0.247 0.000 0.910 237 L HN 0.254 nan 8.230 nan 0.000 0.439 238 V N -2.467 117.200 119.914 -0.412 0.000 2.788 238 V HA 0.129 4.247 4.120 -0.002 0.000 0.251 238 V C 2.724 178.686 176.094 -0.219 0.000 1.068 238 V CA 0.935 63.012 62.300 -0.372 0.000 1.090 238 V CB -1.152 30.332 31.823 -0.565 0.000 0.710 238 V HN 0.339 nan 8.190 nan 0.000 0.467 239 A N 1.752 124.463 122.820 -0.181 0.000 1.859 239 A HA -0.044 4.275 4.320 -0.002 0.000 0.218 239 A C 2.175 179.710 177.584 -0.082 0.000 1.209 239 A CA 2.550 54.518 52.037 -0.115 0.000 0.639 239 A CB -1.404 17.536 19.000 -0.101 0.000 0.835 239 A HN 1.011 nan 8.150 nan 0.000 0.450 240 G N -2.291 106.466 108.800 -0.072 0.000 3.596 240 G HA2 0.201 4.159 3.960 -0.002 0.000 0.274 240 G HA3 0.201 4.159 3.960 -0.002 0.000 0.274 240 G C 0.773 175.646 174.900 -0.045 0.000 1.007 240 G CA 0.802 45.878 45.100 -0.041 0.000 0.825 240 G HN 0.498 nan 8.290 nan 0.000 0.508 241 N N 1.485 120.136 118.700 -0.082 0.000 2.058 241 N HA -0.089 4.650 4.740 -0.002 0.000 0.191 241 N C 2.489 177.957 175.510 -0.069 0.000 1.037 241 N CA 1.827 54.823 53.050 -0.089 0.000 0.848 241 N CB -0.026 38.375 38.487 -0.145 0.000 1.021 241 N HN 0.207 nan 8.380 nan 0.000 0.422 242 A N -0.830 121.949 122.820 -0.069 0.000 1.978 242 A HA -0.136 4.182 4.320 -0.002 0.000 0.220 242 A C 2.239 179.802 177.584 -0.035 0.000 1.170 242 A CA 2.073 54.078 52.037 -0.052 0.000 0.636 242 A CB -1.125 17.845 19.000 -0.050 0.000 0.810 242 A HN 0.428 nan 8.150 nan 0.000 0.448 243 T N -0.227 114.308 114.554 -0.032 0.000 2.821 243 T HA -0.103 4.246 4.350 -0.002 0.000 0.267 243 T C 1.958 176.657 174.700 -0.002 0.000 1.046 243 T CA 1.452 63.539 62.100 -0.022 0.000 1.139 243 T CB -0.221 68.628 68.868 -0.033 0.000 0.871 243 T HN 0.271 nan 8.240 nan 0.000 0.454 244 M N 1.004 120.606 119.600 0.004 0.000 2.117 244 M HA -0.044 4.435 4.480 -0.002 0.000 0.262 244 M C 2.464 178.769 176.300 0.010 0.000 1.065 244 M CA 1.104 56.419 55.300 0.026 0.000 1.114 244 M CB -1.225 31.382 32.600 0.012 0.000 1.361 244 M HN 0.143 nan 8.290 nan 0.000 0.408 245 V N 1.009 120.909 119.914 -0.023 0.000 2.287 245 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 245 V C 2.193 178.288 176.094 0.001 0.000 1.053 245 V CA 1.720 63.999 62.300 -0.035 0.000 1.027 245 V CB -0.980 30.814 31.823 -0.049 0.000 0.646 245 V HN 0.439 nan 8.190 nan 0.000 0.447 246 N N -0.326 118.377 118.700 0.006 0.000 2.120 246 N HA -0.120 4.619 4.740 -0.002 0.000 0.188 246 N C 1.774 177.313 175.510 0.050 0.000 1.024 246 N CA 1.361 54.421 53.050 0.016 0.000 0.852 246 N CB -0.321 38.169 38.487 0.004 0.000 1.003 246 N HN 0.292 nan 8.380 nan 0.000 0.424 247 M N 0.685 120.329 119.600 0.074 0.000 2.159 247 M HA -0.038 4.440 4.480 -0.002 0.000 0.263 247 M C 2.137 178.593 176.300 0.259 0.000 1.063 247 M CA 0.880 56.264 55.300 0.140 0.000 1.110 247 M CB -0.896 31.789 32.600 0.142 0.000 1.374 247 M HN 0.108 nan 8.290 nan 0.000 0.411 248 I N -0.150 120.559 120.570 0.232 0.000 2.202 248 I HA -0.242 3.926 4.170 -0.002 0.000 0.242 248 I C 2.581 178.901 176.117 0.339 0.000 1.091 248 I CA 1.204 62.687 61.300 0.305 0.000 1.368 248 I CB -0.629 37.416 38.000 0.075 0.000 1.058 248 I HN 0.202 nan 8.210 nan 0.000 0.410 249 A N 0.690 123.620 122.820 0.182 0.000 1.902 249 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 249 A C 2.177 179.847 177.584 0.143 0.000 1.181 249 A CA 1.383 53.501 52.037 0.135 0.000 0.623 249 A CB -0.732 18.294 19.000 0.043 0.000 0.818 249 A HN 0.289 nan 8.150 nan 0.000 0.443 250 L N 0.028 121.317 121.223 0.110 0.000 2.083 250 L HA -0.088 4.251 4.340 -0.002 0.000 0.209 250 L C 2.641 179.613 176.870 0.170 0.000 1.083 250 L CA 1.819 56.681 54.840 0.037 0.000 0.752 250 L CB -1.439 40.546 42.059 -0.124 0.000 0.899 250 L HN 0.407 nan 8.230 nan 0.000 0.433 251 G N -1.506 107.486 108.800 0.321 0.000 2.418 251 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.217 251 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.217 251 G C 1.653 176.782 174.900 0.381 0.000 1.158 251 G CA 1.004 46.318 45.100 0.357 0.000 0.771 251 G HN 0.289 nan 8.290 nan 0.000 0.545 252 V N 1.463 121.672 119.914 0.492 0.000 2.358 252 V HA -0.084 4.034 4.120 -0.002 0.000 0.246 252 V C 3.305 179.520 176.094 0.201 0.000 1.047 252 V CA 1.935 64.470 62.300 0.393 0.000 1.035 252 V CB -0.777 31.231 31.823 0.309 0.000 0.658 252 V HN 0.466 nan 8.190 nan 0.000 0.452 253 A N -0.250 122.652 122.820 0.138 0.000 1.933 253 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 253 A C 2.386 179.996 177.584 0.043 0.000 1.175 253 A CA 2.394 54.472 52.037 0.069 0.000 0.628 253 A CB -0.910 18.117 19.000 0.045 0.000 0.814 253 A HN 0.496 nan 8.150 nan 0.000 0.444 254 T N 0.373 114.959 114.554 0.054 0.000 2.821 254 T HA -0.049 4.300 4.350 -0.002 0.000 0.267 254 T C 1.725 176.339 174.700 -0.144 0.000 1.046 254 T CA 1.373 63.424 62.100 -0.081 0.000 1.139 254 T CB -0.314 68.421 68.868 -0.223 0.000 0.871 254 T HN 0.369 nan 8.240 nan 0.000 0.454 255 L N 0.532 121.719 121.223 -0.061 0.000 2.217 255 L HA 0.049 4.387 4.340 -0.002 0.000 0.211 255 L C 2.902 179.718 176.870 -0.090 0.000 1.107 255 L CA 0.793 55.572 54.840 -0.103 0.000 0.783 255 L CB -0.489 41.466 42.059 -0.174 0.000 0.919 255 L HN 0.229 nan 8.230 nan 0.000 0.442 256 A N -0.563 122.227 122.820 -0.050 0.000 1.968 256 A HA -0.183 4.135 4.320 -0.002 0.000 0.217 256 A C 2.189 179.707 177.584 -0.111 0.000 1.169 256 A CA 1.068 53.078 52.037 -0.046 0.000 0.638 256 A CB -0.252 18.745 19.000 -0.004 0.000 0.812 256 A HN 0.440 nan 8.150 nan 0.000 0.446 257 Q N -0.818 118.854 119.800 -0.212 0.000 2.230 257 Q HA -0.053 4.286 4.340 -0.002 0.000 0.202 257 Q C -0.195 175.451 176.000 -0.591 0.000 0.963 257 Q CA 0.792 56.349 55.803 -0.409 0.000 0.866 257 Q CB 0.091 28.498 28.738 -0.552 0.000 0.931 257 Q HN 0.724 nan 8.270 nan 0.000 0.452 258 H N -0.975 118.062 119.070 -0.055 0.000 2.675 258 H HA 0.191 4.745 4.556 -0.002 0.000 0.258 258 H C -2.049 173.252 175.328 -0.044 0.000 1.271 258 H CA -2.277 53.747 56.048 -0.039 0.000 1.462 258 H CB 1.142 30.883 29.762 -0.035 0.000 1.467 258 H HN 0.039 nan 8.280 nan 0.000 0.501 259 P HA -0.193 nan 4.420 nan 0.000 0.218 259 P C 1.440 178.741 177.300 0.001 0.000 1.146 259 P CA 1.339 64.435 63.100 -0.006 0.000 0.813 259 P CB 0.453 32.151 31.700 -0.002 0.000 0.778 260 D N -0.862 119.561 120.400 0.038 0.000 2.117 260 D HA -0.187 4.451 4.640 -0.002 0.000 0.198 260 D C 1.620 177.936 176.300 0.026 0.000 0.982 260 D CA 1.077 55.095 54.000 0.030 0.000 0.828 260 D CB -0.764 40.060 40.800 0.041 0.000 0.967 260 D HN 0.182 nan 8.370 nan 0.000 0.464 261 Q N 0.195 120.031 119.800 0.060 0.000 2.079 261 Q HA -0.063 4.275 4.340 -0.002 0.000 0.200 261 Q C 2.513 178.491 176.000 -0.037 0.000 0.974 261 Q CA 0.441 56.287 55.803 0.072 0.000 0.840 261 Q CB -0.500 28.351 28.738 0.188 0.000 0.898 261 Q HN 0.301 nan 8.270 nan 0.000 0.430 262 L N 0.958 122.119 121.223 -0.103 0.000 2.017 262 L HA -0.090 4.248 4.340 -0.002 0.000 0.208 262 L C 2.227 178.981 176.870 -0.192 0.000 1.073 262 L CA 2.075 56.766 54.840 -0.249 0.000 0.745 262 L CB -0.947 40.954 42.059 -0.264 0.000 0.894 262 L HN 0.140 nan 8.230 nan 0.000 0.432 263 A N -1.093 121.666 122.820 -0.101 0.000 1.917 263 A HA -0.297 4.021 4.320 -0.002 0.000 0.219 263 A C 2.179 179.734 177.584 -0.048 0.000 1.182 263 A CA 2.070 54.069 52.037 -0.063 0.000 0.633 263 A CB -0.631 18.351 19.000 -0.030 0.000 0.819 263 A HN 0.682 nan 8.150 nan 0.000 0.448 264 Q N -1.294 118.485 119.800 -0.034 0.000 2.050 264 Q HA -0.151 4.188 4.340 -0.002 0.000 0.202 264 Q C 2.135 178.125 176.000 -0.016 0.000 0.980 264 Q CA 1.424 57.221 55.803 -0.010 0.000 0.840 264 Q CB -0.352 28.395 28.738 0.014 0.000 0.898 264 Q HN 0.563 nan 8.270 nan 0.000 0.424 265 L N 1.374 122.564 121.223 -0.055 0.000 2.046 265 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 265 L C 1.909 178.758 176.870 -0.035 0.000 1.077 265 L CA 1.860 56.666 54.840 -0.057 0.000 0.747 265 L CB -0.261 41.694 42.059 -0.173 0.000 0.896 265 L HN 0.020 nan 8.230 nan 0.000 0.432 266 K N -0.771 119.583 120.400 -0.076 0.000 2.057 266 K HA -0.108 4.211 4.320 -0.002 0.000 0.207 266 K C 2.047 178.650 176.600 0.006 0.000 1.049 266 K CA 1.335 57.608 56.287 -0.023 0.000 0.931 266 K CB -0.379 32.095 32.500 -0.044 0.000 0.714 266 K HN 0.464 nan 8.250 nan 0.000 0.440 267 A N 1.265 124.083 122.820 -0.003 0.000 1.969 267 A HA -0.108 4.210 4.320 -0.002 0.000 0.218 267 A C 0.895 178.490 177.584 0.019 0.000 1.169 267 A CA 1.159 53.202 52.037 0.009 0.000 0.635 267 A CB -0.079 18.925 19.000 0.006 0.000 0.810 267 A HN 0.244 nan 8.150 nan 0.000 0.445 268 N N -1.608 117.107 118.700 0.024 0.000 2.640 268 N HA 0.334 5.073 4.740 -0.002 0.000 0.262 268 N C -2.761 172.780 175.510 0.052 0.000 1.174 268 N CA -1.814 51.259 53.050 0.037 0.000 0.791 268 N CB 1.441 39.951 38.487 0.039 0.000 1.279 268 N HN -0.197 nan 8.380 nan 0.000 0.535 269 P HA -0.096 nan 4.420 nan 0.000 0.222 269 P C 1.002 178.360 177.300 0.096 0.000 1.147 269 P CA 1.016 64.166 63.100 0.083 0.000 0.790 269 P CB 0.225 31.970 31.700 0.074 0.000 0.780 270 S N -1.347 114.400 115.700 0.079 0.000 2.595 270 S HA -0.028 4.440 4.470 -0.002 0.000 0.235 270 S C 1.497 176.156 174.600 0.099 0.000 0.974 270 S CA 0.614 58.863 58.200 0.082 0.000 0.942 270 S CB -1.335 61.903 63.200 0.063 0.000 0.766 270 S HN 0.140 nan 8.310 nan 0.000 0.536 271 L N 0.347 121.636 121.223 0.111 0.000 2.592 271 L HA 0.297 4.635 4.340 -0.002 0.000 0.227 271 L C 2.747 179.735 176.870 0.196 0.000 1.127 271 L CA 0.430 55.351 54.840 0.135 0.000 0.884 271 L CB -0.566 41.564 42.059 0.119 0.000 1.065 271 L HN 0.425 nan 8.230 nan 0.000 0.457 272 A N 1.418 124.363 122.820 0.208 0.000 1.917 272 A HA -0.155 4.163 4.320 -0.002 0.000 0.219 272 A C -0.177 177.588 177.584 0.301 0.000 1.182 272 A CA 1.747 53.964 52.037 0.300 0.000 0.633 272 A CB -1.558 17.614 19.000 0.286 0.000 0.819 272 A HN 0.268 nan 8.150 nan 0.000 0.448 273 P HA -0.144 nan 4.420 nan 0.000 0.217 273 P C 1.478 178.855 177.300 0.128 0.000 1.150 273 P CA 1.375 64.564 63.100 0.148 0.000 0.832 273 P CB -0.077 31.683 31.700 0.100 0.000 0.787 274 Q N -2.080 117.816 119.800 0.160 0.000 2.123 274 Q HA -0.131 4.207 4.340 -0.002 0.000 0.199 274 Q C 1.949 178.066 176.000 0.195 0.000 0.966 274 Q CA 0.991 56.899 55.803 0.175 0.000 0.845 274 Q CB -0.587 28.267 28.738 0.193 0.000 0.907 274 Q HN 0.237 nan 8.270 nan 0.000 0.439 275 F N 0.565 120.584 119.950 0.115 0.000 2.146 275 F HA -0.161 4.364 4.527 -0.002 0.000 0.298 275 F C 1.869 177.744 175.800 0.125 0.000 1.096 275 F CA 0.899 58.970 58.000 0.118 0.000 1.275 275 F CB -0.165 38.885 39.000 0.085 0.000 1.008 275 F HN -0.218 nan 8.300 nan 0.000 0.480 276 V N 0.303 120.215 119.914 -0.003 0.000 2.358 276 V HA -0.257 3.862 4.120 -0.002 0.000 0.246 276 V C 2.349 178.412 176.094 -0.052 0.000 1.047 276 V CA 2.137 64.414 62.300 -0.037 0.000 1.035 276 V CB -0.652 31.280 31.823 0.181 0.000 0.658 276 V HN 0.285 nan 8.190 nan 0.000 0.452 277 E N 0.427 120.603 120.200 -0.040 0.000 2.077 277 E HA -0.244 4.105 4.350 -0.002 0.000 0.193 277 E C 2.121 178.722 176.600 0.002 0.000 0.989 277 E CA 1.570 57.900 56.400 -0.117 0.000 0.800 277 E CB -0.204 29.292 29.700 -0.341 0.000 0.746 277 E HN 0.601 nan 8.360 nan 0.000 0.452 278 E N -0.377 119.869 120.200 0.076 0.000 2.106 278 E HA -0.118 4.230 4.350 -0.002 0.000 0.192 278 E C 1.882 178.407 176.600 -0.125 0.000 0.984 278 E CA 0.724 57.103 56.400 -0.035 0.000 0.806 278 E CB -0.363 29.070 29.700 -0.445 0.000 0.750 278 E HN 0.306 nan 8.360 nan 0.000 0.458 279 L N -0.133 121.016 121.223 -0.125 0.000 2.046 279 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 279 L C 2.006 178.955 176.870 0.132 0.000 1.077 279 L CA 1.675 56.553 54.840 0.063 0.000 0.747 279 L CB -0.591 41.286 42.059 -0.303 0.000 0.896 279 L HN 0.272 nan 8.230 nan 0.000 0.432 280 C N -0.588 118.749 119.300 0.062 0.000 2.456 280 C HA -0.011 4.448 4.460 -0.002 0.000 0.279 280 C C 2.818 177.824 174.990 0.026 0.000 1.427 280 C CA 0.704 59.751 59.018 0.048 0.000 1.778 280 C CB -1.221 26.580 27.740 0.102 0.000 1.842 280 C HN 0.557 nan 8.230 nan 0.000 0.531 281 R N -0.749 119.778 120.500 0.045 0.000 2.074 281 R HA -0.031 4.307 4.340 -0.002 0.000 0.218 281 R C 2.258 178.547 176.300 -0.017 0.000 1.137 281 R CA 0.874 56.962 56.100 -0.020 0.000 0.998 281 R CB -0.609 29.654 30.300 -0.061 0.000 0.895 281 R HN 0.487 nan 8.270 nan 0.000 0.442 282 Y N 0.891 121.131 120.300 -0.100 0.000 2.145 282 Y HA -0.155 4.394 4.550 -0.003 0.000 0.286 282 Y C 0.503 176.321 175.900 -0.138 0.000 1.145 282 Y CA 1.561 59.589 58.100 -0.119 0.000 1.148 282 Y CB 0.126 38.576 38.460 -0.018 0.000 0.981 282 Y HN 0.127 nan 8.280 nan 0.000 0.507 283 H N 0.507 119.701 119.070 0.207 0.000 2.700 283 H HA 0.255 4.809 4.556 -0.002 0.000 0.269 283 H C -0.491 174.848 175.328 0.018 0.000 1.222 283 H CA -0.302 55.805 56.048 0.099 0.000 1.254 283 H CB 0.320 30.189 29.762 0.177 0.000 1.413 283 H HN 0.023 nan 8.280 nan 0.000 0.507 284 T N 3.032 117.637 114.554 0.084 0.000 3.455 284 T HA 0.154 4.503 4.350 -0.002 0.000 0.286 284 T C 1.518 176.225 174.700 0.013 0.000 1.157 284 T CA -0.141 61.962 62.100 0.005 0.000 1.090 284 T CB 0.124 68.982 68.868 -0.017 0.000 1.112 284 T HN 0.608 nan 8.240 nan 0.000 0.779 285 A N 2.399 125.216 122.820 -0.005 0.000 2.121 285 A HA 0.094 4.413 4.320 -0.002 0.000 0.218 285 A C 1.570 179.136 177.584 -0.030 0.000 1.154 285 A CA 0.453 52.484 52.037 -0.009 0.000 0.679 285 A CB 0.155 19.146 19.000 -0.015 0.000 0.795 285 A HN 0.557 nan 8.150 nan 0.000 0.458 286 S N -1.072 114.593 115.700 -0.057 0.000 2.653 286 S HA 0.582 5.050 4.470 -0.002 0.000 0.272 286 S C 0.234 174.816 174.600 -0.029 0.000 1.221 286 S CA 0.060 58.232 58.200 -0.045 0.000 1.149 286 S CB 0.816 63.975 63.200 -0.069 0.000 1.029 286 S HN 0.649 nan 8.310 nan 0.000 0.481 287 A N 4.392 127.215 122.820 0.005 0.000 2.431 287 A HA 0.467 4.785 4.320 -0.002 0.000 0.239 287 A C 0.673 178.294 177.584 0.061 0.000 1.230 287 A CA -0.063 51.991 52.037 0.029 0.000 0.928 287 A CB 0.071 19.112 19.000 0.068 0.000 1.006 287 A HN 0.714 nan 8.150 nan 0.000 0.520 288 L N -1.162 120.092 121.223 0.051 0.000 3.168 288 L HA 0.332 4.670 4.340 -0.002 0.000 0.277 288 L C 1.699 178.598 176.870 0.048 0.000 1.245 288 L CA 0.468 55.355 54.840 0.079 0.000 1.035 288 L CB 0.651 42.751 42.059 0.068 0.000 1.399 288 L HN 0.295 nan 8.230 nan 0.000 0.580 289 A N -0.002 122.834 122.820 0.026 0.000 2.095 289 A HA 0.297 4.616 4.320 -0.002 0.000 0.212 289 A C 1.118 178.708 177.584 0.010 0.000 1.162 289 A CA 0.209 52.259 52.037 0.022 0.000 0.753 289 A CB 0.010 19.019 19.000 0.015 0.000 0.840 289 A HN 0.312 nan 8.150 nan 0.000 0.468 290 I N 1.722 122.288 120.570 -0.006 0.000 2.243 290 I HA 0.139 4.308 4.170 -0.002 0.000 0.297 290 I C -0.523 175.555 176.117 -0.066 0.000 1.161 290 I CA 0.188 61.471 61.300 -0.029 0.000 1.298 290 I CB 0.016 38.003 38.000 -0.023 0.000 1.475 290 I HN 0.115 nan 8.210 nan 0.000 0.561 291 K N 6.094 126.444 120.400 -0.084 0.000 2.316 291 K HA 0.724 5.043 4.320 -0.002 0.000 0.251 291 K C -0.518 175.964 176.600 -0.196 0.000 0.934 291 K CA -1.058 55.099 56.287 -0.215 0.000 0.802 291 K CB 2.559 34.833 32.500 -0.376 0.000 1.171 291 K HN 0.295 nan 8.250 nan 0.000 0.426 292 R N 0.558 120.917 120.500 -0.235 0.000 2.781 292 R HA 0.499 4.838 4.340 -0.002 0.000 0.269 292 R C -0.987 175.259 176.300 -0.092 0.000 1.025 292 R CA -0.837 55.211 56.100 -0.086 0.000 0.914 292 R CB 2.146 32.410 30.300 -0.060 0.000 1.236 292 R HN 0.620 nan 8.270 nan 0.000 0.465 293 T N 0.454 115.033 114.554 0.041 0.000 2.848 293 T HA 0.525 4.874 4.350 -0.002 0.000 0.285 293 T C -0.444 174.283 174.700 0.046 0.000 0.995 293 T CA -0.658 61.479 62.100 0.061 0.000 0.970 293 T CB 1.939 70.898 68.868 0.152 0.000 0.976 293 T HN 0.633 nan 8.240 nan 0.000 0.441 294 A N 2.627 125.472 122.820 0.041 0.000 2.454 294 A HA 0.308 4.627 4.320 -0.002 0.000 0.260 294 A C 1.228 178.833 177.584 0.035 0.000 1.106 294 A CA -0.229 51.824 52.037 0.027 0.000 0.780 294 A CB 0.202 19.219 19.000 0.029 0.000 1.044 294 A HN 0.912 nan 8.150 nan 0.000 0.498 295 K N 0.797 121.212 120.400 0.025 0.000 2.243 295 K HA 0.006 4.324 4.320 -0.002 0.000 0.201 295 K C 0.351 176.966 176.600 0.025 0.000 1.051 295 K CA 1.406 57.710 56.287 0.028 0.000 0.970 295 K CB 0.176 32.690 32.500 0.022 0.000 0.755 295 K HN 0.962 nan 8.250 nan 0.000 0.465 296 E N -0.039 120.174 120.200 0.022 0.000 2.445 296 E HA 0.188 4.536 4.350 -0.002 0.000 0.279 296 E C -1.651 174.960 176.600 0.019 0.000 1.018 296 E CA -1.029 55.384 56.400 0.021 0.000 0.816 296 E CB 0.690 30.401 29.700 0.019 0.000 1.356 296 E HN -0.235 nan 8.360 nan 0.000 0.462 297 D N 0.598 121.008 120.400 0.017 0.000 2.533 297 D HA 0.221 4.859 4.640 -0.002 0.000 0.236 297 D C -0.915 175.390 176.300 0.008 0.000 1.137 297 D CA 0.353 54.358 54.000 0.008 0.000 0.867 297 D CB 1.304 42.108 40.800 0.006 0.000 1.170 297 D HN 0.270 nan 8.370 nan 0.000 0.474 298 V N 3.632 123.541 119.914 -0.007 0.000 2.841 298 V HA 0.407 4.526 4.120 -0.002 0.000 0.310 298 V C -0.982 175.087 176.094 -0.041 0.000 1.090 298 V CA -0.788 61.526 62.300 0.023 0.000 0.930 298 V CB 1.901 33.778 31.823 0.090 0.000 1.014 298 V HN 0.443 nan 8.190 nan 0.000 0.425 299 M N 7.128 126.699 119.600 -0.047 0.000 2.180 299 M HA 0.592 5.071 4.480 -0.002 0.000 0.350 299 M C -0.980 175.199 176.300 -0.203 0.000 1.125 299 M CA -0.128 55.092 55.300 -0.134 0.000 1.031 299 M CB 1.458 33.987 32.600 -0.119 0.000 1.623 299 M HN 0.398 nan 8.290 nan 0.000 0.451 300 I N 3.166 123.592 120.570 -0.240 0.000 2.448 300 I HA 0.537 4.705 4.170 -0.002 0.000 0.281 300 I C 0.745 176.720 176.117 -0.236 0.000 1.027 300 I CA -0.341 60.792 61.300 -0.277 0.000 1.111 300 I CB 1.177 39.083 38.000 -0.158 0.000 1.236 300 I HN 1.006 nan 8.210 nan 0.000 0.452 301 G N 5.980 114.643 108.800 -0.228 0.000 2.531 301 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.274 301 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.274 301 G C 0.185 175.004 174.900 -0.135 0.000 1.159 301 G CA 0.536 45.543 45.100 -0.154 0.000 0.969 301 G HN 0.831 nan 8.290 nan 0.000 0.554 302 D N 0.176 120.515 120.400 -0.102 0.000 2.615 302 D HA 0.352 4.990 4.640 -0.002 0.000 0.236 302 D C 1.303 177.549 176.300 -0.091 0.000 1.233 302 D CA 0.169 54.121 54.000 -0.080 0.000 0.829 302 D CB 0.585 41.359 40.800 -0.043 0.000 1.024 302 D HN 0.322 nan 8.370 nan 0.000 0.490 303 K N -0.020 120.278 120.400 -0.170 0.000 2.306 303 K HA 0.194 4.513 4.320 -0.002 0.000 0.200 303 K C 0.393 176.804 176.600 -0.315 0.000 1.083 303 K CA -0.336 55.795 56.287 -0.261 0.000 0.959 303 K CB 0.169 32.380 32.500 -0.482 0.000 0.994 303 K HN 0.200 nan 8.250 nan 0.000 0.492 304 L N 1.116 122.142 121.223 -0.328 0.000 2.794 304 L HA -0.154 4.185 4.340 -0.002 0.000 0.613 304 L C -1.420 175.231 176.870 -0.366 0.000 1.002 304 L CA 0.055 54.745 54.840 -0.250 0.000 1.323 304 L CB -0.959 41.032 42.059 -0.112 0.000 1.787 304 L HN -0.130 nan 8.230 nan 0.000 0.859 305 V N 7.190 126.873 119.914 -0.386 0.000 2.383 305 V HA 0.499 4.618 4.120 -0.002 0.000 0.275 305 V C 1.095 177.147 176.094 -0.070 0.000 1.036 305 V CA -0.416 61.664 62.300 -0.367 0.000 0.889 305 V CB 1.454 33.027 31.823 -0.416 0.000 0.985 305 V HN 0.689 nan 8.190 nan 0.000 0.459 306 R N 2.960 123.499 120.500 0.064 0.000 2.582 306 R HA 0.600 4.938 4.340 -0.002 0.000 0.271 306 R C 0.489 176.831 176.300 0.069 0.000 1.078 306 R CA -0.286 55.856 56.100 0.069 0.000 1.127 306 R CB 0.716 31.075 30.300 0.099 0.000 1.038 306 R HN 0.843 nan 8.270 nan 0.000 0.500 307 A N 2.040 124.889 122.820 0.049 0.000 2.587 307 A HA -0.053 4.266 4.320 -0.002 0.000 0.235 307 A C 0.189 177.808 177.584 0.058 0.000 1.044 307 A CA 0.622 52.687 52.037 0.046 0.000 0.754 307 A CB -0.411 18.611 19.000 0.036 0.000 0.968 307 A HN 1.064 nan 8.150 nan 0.000 0.509 308 N N -0.513 118.222 118.700 0.060 0.000 2.878 308 N HA -0.147 4.592 4.740 -0.002 0.000 0.247 308 N C -0.513 175.042 175.510 0.076 0.000 1.021 308 N CA 1.254 54.343 53.050 0.064 0.000 0.873 308 N CB -0.985 37.534 38.487 0.053 0.000 1.128 308 N HN 0.875 nan 8.380 nan 0.000 0.571 309 E N 0.274 120.534 120.200 0.100 0.000 2.204 309 E HA 0.494 4.843 4.350 -0.002 0.000 0.276 309 E C 0.627 177.300 176.600 0.121 0.000 0.974 309 E CA -0.460 56.022 56.400 0.137 0.000 0.815 309 E CB 1.260 31.119 29.700 0.266 0.000 1.119 309 E HN 0.252 nan 8.360 nan 0.000 0.393 310 G N 1.966 110.811 108.800 0.075 0.000 2.448 310 G HA2 0.548 4.507 3.960 -0.002 0.000 0.285 310 G HA3 0.548 4.507 3.960 -0.002 0.000 0.285 310 G C -0.409 174.518 174.900 0.044 0.000 1.176 310 G CA -0.345 44.753 45.100 -0.004 0.000 0.852 310 G HN 0.390 nan 8.290 nan 0.000 0.530 311 I N 0.309 120.851 120.570 -0.046 0.000 2.686 311 I HA 0.396 4.565 4.170 -0.002 0.000 0.295 311 I C -0.780 175.261 176.117 -0.128 0.000 1.114 311 I CA -0.641 60.648 61.300 -0.018 0.000 1.038 311 I CB 2.608 40.611 38.000 0.005 0.000 1.238 311 I HN 0.207 nan 8.210 nan 0.000 0.420 312 I N 4.500 124.987 120.570 -0.138 0.000 2.447 312 I HA 0.547 4.715 4.170 -0.002 0.000 0.287 312 I C -0.150 175.879 176.117 -0.147 0.000 1.023 312 I CA -0.569 60.622 61.300 -0.182 0.000 1.083 312 I CB 1.991 39.808 38.000 -0.305 0.000 1.245 312 I HN 0.617 nan 8.210 nan 0.000 0.434 313 A N 4.246 127.003 122.820 -0.106 0.000 2.249 313 A HA 0.505 4.823 4.320 -0.002 0.000 0.314 313 A C 0.001 177.520 177.584 -0.108 0.000 1.290 313 A CA -0.363 51.618 52.037 -0.093 0.000 0.893 313 A CB 0.990 19.951 19.000 -0.066 0.000 1.165 313 A HN 0.613 nan 8.150 nan 0.000 0.530 314 S N 2.381 117.983 115.700 -0.163 0.000 2.411 314 S HA 0.092 4.561 4.470 -0.002 0.000 0.304 314 S C 1.321 175.794 174.600 -0.211 0.000 1.098 314 S CA -0.527 57.540 58.200 -0.222 0.000 1.068 314 S CB -0.230 62.663 63.200 -0.511 0.000 1.032 314 S HN 0.793 nan 8.310 nan 0.000 0.511 315 N N 4.887 123.510 118.700 -0.128 0.000 2.396 315 N HA -0.174 4.564 4.740 -0.002 0.000 0.180 315 N C 1.450 176.905 175.510 -0.093 0.000 1.028 315 N CA 0.740 53.729 53.050 -0.101 0.000 0.893 315 N CB -0.360 38.092 38.487 -0.058 0.000 0.967 315 N HN 0.785 nan 8.380 nan 0.000 0.440 316 Q N 0.521 120.251 119.800 -0.117 0.000 2.046 316 Q HA -0.065 4.273 4.340 -0.002 0.000 0.200 316 Q C 1.970 177.891 176.000 -0.131 0.000 0.975 316 Q CA 1.492 57.245 55.803 -0.084 0.000 0.836 316 Q CB -0.103 28.631 28.738 -0.005 0.000 0.896 316 Q HN 0.365 nan 8.270 nan 0.000 0.428 317 S N -0.412 115.078 115.700 -0.350 0.000 2.368 317 S HA -0.110 4.358 4.470 -0.002 0.000 0.224 317 S C 1.961 176.506 174.600 -0.092 0.000 1.029 317 S CA 1.127 59.131 58.200 -0.326 0.000 0.988 317 S CB -0.376 62.408 63.200 -0.693 0.000 0.838 317 S HN 0.544 nan 8.310 nan 0.000 0.462 318 A N 1.963 124.735 122.820 -0.079 0.000 1.940 318 A HA -0.099 4.220 4.320 -0.002 0.000 0.219 318 A C 1.925 179.657 177.584 0.247 0.000 1.176 318 A CA 1.749 53.821 52.037 0.058 0.000 0.631 318 A CB -0.811 18.153 19.000 -0.060 0.000 0.814 318 A HN 0.609 nan 8.150 nan 0.000 0.446 319 N N -0.464 118.327 118.700 0.151 0.000 2.459 319 N HA -0.050 4.689 4.740 -0.002 0.000 0.181 319 N C 0.974 176.539 175.510 0.091 0.000 1.046 319 N CA 0.596 53.726 53.050 0.134 0.000 0.904 319 N CB -0.081 38.390 38.487 -0.026 0.000 0.964 319 N HN 0.319 nan 8.380 nan 0.000 0.444 320 R N 0.382 120.947 120.500 0.109 0.000 2.468 320 R HA 0.122 4.460 4.340 -0.002 0.000 0.280 320 R C -0.418 175.968 176.300 0.143 0.000 0.963 320 R CA -0.276 55.879 56.100 0.091 0.000 1.083 320 R CB -0.248 30.073 30.300 0.035 0.000 1.200 320 R HN 0.061 nan 8.270 nan 0.000 0.541 321 D N 1.748 122.274 120.400 0.209 0.000 2.349 321 D HA -0.007 4.631 4.640 -0.002 0.000 0.266 321 D C 0.522 176.876 176.300 0.089 0.000 1.293 321 D CA 0.214 54.292 54.000 0.130 0.000 0.926 321 D CB 0.906 41.779 40.800 0.120 0.000 1.090 321 D HN -0.006 nan 8.370 nan 0.000 0.502 322 E N 2.379 122.611 120.200 0.054 0.000 2.171 322 E HA -0.217 4.131 4.350 -0.002 0.000 0.197 322 E C 1.485 178.069 176.600 -0.026 0.000 0.997 322 E CA 1.009 57.423 56.400 0.024 0.000 0.810 322 E CB 0.024 29.734 29.700 0.016 0.000 0.738 322 E HN 0.629 nan 8.360 nan 0.000 0.467 323 E N -0.305 119.868 120.200 -0.045 0.000 2.204 323 E HA -0.135 4.213 4.350 -0.002 0.000 0.195 323 E C 1.383 177.880 176.600 -0.171 0.000 0.990 323 E CA 0.915 57.264 56.400 -0.086 0.000 0.821 323 E CB 0.305 29.964 29.700 -0.069 0.000 0.750 323 E HN 0.120 nan 8.360 nan 0.000 0.477 324 V N -0.456 119.303 119.914 -0.259 0.000 2.627 324 V HA 0.056 4.174 4.120 -0.002 0.000 0.239 324 V C 0.145 175.879 176.094 -0.600 0.000 1.077 324 V CA 0.519 62.492 62.300 -0.545 0.000 1.103 324 V CB 0.108 31.378 31.823 -0.922 0.000 0.802 324 V HN 0.042 nan 8.190 nan 0.000 0.482 325 F N 1.242 121.135 119.950 -0.095 0.000 2.385 325 F HA 0.479 5.005 4.527 -0.002 0.000 0.360 325 F C 0.340 176.075 175.800 -0.109 0.000 1.122 325 F CA -0.993 56.939 58.000 -0.113 0.000 1.090 325 F CB 0.629 39.567 39.000 -0.103 0.000 1.150 325 F HN 0.022 nan 8.300 nan 0.000 0.472 326 E N 3.212 123.422 120.200 0.016 0.000 2.373 326 E HA 0.072 4.421 4.350 -0.002 0.000 0.267 326 E C -0.096 176.491 176.600 -0.022 0.000 1.032 326 E CA -0.190 56.199 56.400 -0.019 0.000 0.889 326 E CB 0.307 29.977 29.700 -0.050 0.000 0.984 326 E HN 0.595 nan 8.360 nan 0.000 0.425 327 N N 3.775 122.467 118.700 -0.014 0.000 2.696 327 N HA -0.144 4.594 4.740 -0.002 0.000 0.256 327 N C -2.117 173.387 175.510 -0.009 0.000 1.031 327 N CA 0.772 53.812 53.050 -0.017 0.000 0.730 327 N CB -0.782 37.679 38.487 -0.043 0.000 0.894 327 N HN 0.534 nan 8.380 nan 0.000 0.544 328 P HA -0.093 nan 4.420 nan 0.000 0.222 328 P C 0.332 177.658 177.300 0.043 0.000 1.147 328 P CA 1.081 64.203 63.100 0.037 0.000 0.790 328 P CB 0.364 32.115 31.700 0.084 0.000 0.780 329 D N -0.489 119.950 120.400 0.065 0.000 2.349 329 D HA 0.061 4.700 4.640 -0.002 0.000 0.214 329 D C 0.429 176.878 176.300 0.248 0.000 1.063 329 D CA 0.292 54.366 54.000 0.123 0.000 0.847 329 D CB 0.347 41.188 40.800 0.070 0.000 0.933 329 D HN 0.299 nan 8.370 nan 0.000 0.513 330 E N 0.220 120.499 120.200 0.132 0.000 2.216 330 E HA 0.221 4.569 4.350 -0.002 0.000 0.279 330 E C -1.189 175.375 176.600 -0.060 0.000 0.997 330 E CA -0.602 55.820 56.400 0.035 0.000 0.817 330 E CB 0.918 30.591 29.700 -0.045 0.000 1.096 330 E HN -0.168 nan 8.360 nan 0.000 0.393 331 F N 5.106 124.806 119.950 -0.416 0.000 2.390 331 F HA 0.344 4.870 4.527 -0.002 0.000 0.361 331 F C -0.592 174.951 175.800 -0.428 0.000 1.124 331 F CA -0.309 57.298 58.000 -0.655 0.000 1.149 331 F CB 0.349 38.721 39.000 -1.047 0.000 1.160 331 F HN 0.432 nan 8.300 nan 0.000 0.501 332 N N 7.359 125.627 118.700 -0.721 0.000 2.558 332 N HA 0.145 4.883 4.740 -0.002 0.000 0.285 332 N C 0.726 175.973 175.510 -0.439 0.000 1.112 332 N CA -0.481 52.314 53.050 -0.425 0.000 0.857 332 N CB 1.172 39.482 38.487 -0.296 0.000 1.376 332 N HN 0.862 nan 8.380 nan 0.000 0.526 333 M N 1.669 121.126 119.600 -0.239 0.000 2.549 333 M HA 0.083 4.561 4.480 -0.002 0.000 0.260 333 M C -0.192 176.116 176.300 0.014 0.000 1.076 333 M CA 1.117 56.382 55.300 -0.057 0.000 1.090 333 M CB -0.065 32.653 32.600 0.196 0.000 1.418 333 M HN 0.225 nan 8.290 nan 0.000 0.486 334 N N 1.956 120.631 118.700 -0.043 0.000 2.268 334 N HA 0.079 4.817 4.740 -0.002 0.000 0.204 334 N C 0.039 175.492 175.510 -0.096 0.000 1.124 334 N CA -0.006 53.032 53.050 -0.020 0.000 0.838 334 N CB -0.022 38.456 38.487 -0.015 0.000 0.994 334 N HN 0.533 nan 8.380 nan 0.000 0.489 335 R N 1.851 122.215 120.500 -0.227 0.000 2.640 335 R HA -0.004 4.335 4.340 -0.002 0.000 0.270 335 R C 0.039 176.072 176.300 -0.445 0.000 1.024 335 R CA 0.113 55.961 56.100 -0.420 0.000 1.085 335 R CB 0.592 30.460 30.300 -0.719 0.000 0.963 335 R HN -0.140 nan 8.270 nan 0.000 0.426 336 K N 4.896 125.100 120.400 -0.326 0.000 2.284 336 K HA 0.075 4.394 4.320 -0.002 0.000 0.287 336 K C -1.122 175.342 176.600 -0.225 0.000 1.081 336 K CA -0.461 55.725 56.287 -0.167 0.000 0.910 336 K CB 0.492 32.945 32.500 -0.079 0.000 1.088 336 K HN 0.440 nan 8.250 nan 0.000 0.478 337 W N 6.128 127.455 121.300 0.046 0.000 2.238 337 W HA 0.186 4.845 4.660 -0.002 0.000 0.321 337 W C -1.367 175.183 176.519 0.053 0.000 1.293 337 W CA -1.253 56.143 57.345 0.086 0.000 1.204 337 W CB 0.273 29.786 29.460 0.089 0.000 1.167 337 W HN 0.530 nan 8.180 nan 0.000 0.553 338 P HA 0.187 nan 4.420 nan 0.000 0.279 338 P C -1.784 175.579 177.300 0.104 0.000 1.282 338 P CA -0.902 62.242 63.100 0.073 0.000 0.788 338 P CB 0.709 32.340 31.700 -0.115 0.000 1.139 339 P HA -0.034 nan 4.420 nan 0.000 0.222 339 P C 0.092 177.424 177.300 0.052 0.000 1.153 339 P CA 1.027 64.156 63.100 0.048 0.000 0.798 339 P CB 0.278 31.991 31.700 0.021 0.000 0.796 340 Q N 1.730 121.513 119.800 -0.028 0.000 2.304 340 Q HA 0.193 4.532 4.340 -0.002 0.000 0.260 340 Q C -0.040 176.029 176.000 0.115 0.000 0.965 340 Q CA 0.098 55.879 55.803 -0.038 0.000 0.898 340 Q CB -0.002 28.520 28.738 -0.360 0.000 1.196 340 Q HN 0.262 nan 8.270 nan 0.000 0.402 341 D N 1.629 122.177 120.400 0.247 0.000 2.283 341 D HA 0.381 5.020 4.640 -0.002 0.000 0.248 341 D C -2.481 174.111 176.300 0.487 0.000 1.072 341 D CA -2.112 52.086 54.000 0.331 0.000 0.929 341 D CB 0.390 41.340 40.800 0.250 0.000 1.182 341 D HN 0.138 nan 8.370 nan 0.000 0.433 342 P HA 0.122 nan 4.420 nan 0.000 0.269 342 P C -0.132 177.333 177.300 0.274 0.000 1.215 342 P CA -0.158 63.186 63.100 0.407 0.000 0.780 342 P CB 0.497 32.302 31.700 0.175 0.000 0.898 343 L N 1.273 122.609 121.223 0.188 0.000 3.062 343 L HA 0.244 4.583 4.340 -0.002 0.000 0.255 343 L C 1.983 178.891 176.870 0.064 0.000 1.274 343 L CA 0.048 54.952 54.840 0.107 0.000 1.047 343 L CB -0.417 41.624 42.059 -0.029 0.000 1.402 343 L HN 0.542 nan 8.230 nan 0.000 0.550 344 G N 0.277 109.107 108.800 0.050 0.000 2.432 344 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.219 344 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.219 344 G C 0.995 175.707 174.900 -0.313 0.000 1.135 344 G CA 0.702 45.717 45.100 -0.141 0.000 0.767 344 G HN 0.342 nan 8.290 nan 0.000 0.550 345 F N 0.887 120.859 119.950 0.037 0.000 2.639 345 F HA 0.449 4.974 4.527 -0.003 0.000 0.302 345 F C 1.499 177.330 175.800 0.051 0.000 1.097 345 F CA 0.265 58.281 58.000 0.026 0.000 1.294 345 F CB 0.671 39.666 39.000 -0.009 0.000 1.027 345 F HN 0.410 nan 8.300 nan 0.000 0.550 346 G N 0.761 109.675 108.800 0.190 0.000 2.548 346 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.208 346 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.208 346 G C -1.371 173.715 174.900 0.309 0.000 1.308 346 G CA -0.675 44.539 45.100 0.191 0.000 0.924 346 G HN 0.107 nan 8.290 nan 0.000 0.540 347 F N -0.210 119.776 119.950 0.060 0.000 2.725 347 F HA 0.639 5.165 4.527 -0.002 0.000 0.309 347 F C 0.712 176.547 175.800 0.058 0.000 1.132 347 F CA 1.648 59.679 58.000 0.051 0.000 0.957 347 F CB 1.316 40.326 39.000 0.017 0.000 1.286 347 F HN 2.563 nan 8.300 nan 0.000 0.440 348 G N 3.743 112.238 108.800 -0.509 0.000 2.584 348 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.229 348 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.229 348 G C 0.047 174.873 174.900 -0.123 0.000 1.320 348 G CA 0.128 45.063 45.100 -0.275 0.000 0.891 348 G HN 0.694 nan 8.290 nan 0.000 0.573 349 D N -0.319 120.053 120.400 -0.047 0.000 2.178 349 D HA -0.021 4.617 4.640 -0.002 0.000 0.201 349 D C 1.830 178.146 176.300 0.026 0.000 0.980 349 D CA 1.375 55.366 54.000 -0.016 0.000 0.842 349 D CB -0.202 40.584 40.800 -0.025 0.000 0.948 349 D HN 0.528 nan 8.370 nan 0.000 0.472 350 H N 0.063 119.152 119.070 0.032 0.000 2.533 350 H HA 0.100 4.655 4.556 -0.002 0.000 0.271 350 H C 0.615 175.998 175.328 0.092 0.000 1.000 350 H CA -0.155 55.928 56.048 0.059 0.000 1.149 350 H CB 0.288 30.020 29.762 -0.049 0.000 1.375 350 H HN 0.049 nan 8.280 nan 0.000 0.582 351 R N 1.077 121.665 120.500 0.146 0.000 2.585 351 R HA -0.042 4.296 4.340 -0.002 0.000 0.275 351 R C -0.012 176.355 176.300 0.112 0.000 1.018 351 R CA -0.086 56.087 56.100 0.120 0.000 1.072 351 R CB 0.190 30.517 30.300 0.046 0.000 0.953 351 R HN 0.232 nan 8.270 nan 0.000 0.419 352 C N 6.521 125.906 119.300 0.141 0.000 2.106 352 C HA -0.103 4.355 4.460 -0.002 0.000 0.402 352 C C 2.210 177.189 174.990 -0.018 0.000 1.548 352 C CA 0.043 59.128 59.018 0.112 0.000 1.432 352 C CB -1.594 26.307 27.740 0.268 0.000 2.584 352 C HN 0.982 nan 8.230 nan 0.000 0.604 353 I N 5.075 125.618 120.570 -0.046 0.000 2.361 353 I HA -0.095 4.074 4.170 -0.002 0.000 0.251 353 I C 2.032 177.979 176.117 -0.285 0.000 1.133 353 I CA 1.908 63.109 61.300 -0.164 0.000 1.413 353 I CB 0.073 37.936 38.000 -0.227 0.000 1.073 353 I HN 0.870 nan 8.210 nan 0.000 0.424 354 A N -0.186 122.457 122.820 -0.295 0.000 2.415 354 A HA 0.015 4.334 4.320 -0.002 0.000 0.248 354 A C 1.849 179.329 177.584 -0.173 0.000 1.299 354 A CA 0.014 51.938 52.037 -0.188 0.000 0.899 354 A CB -0.493 18.417 19.000 -0.151 0.000 0.997 354 A HN 0.558 nan 8.150 nan 0.000 0.506 355 E N 0.120 120.075 120.200 -0.409 0.000 2.070 355 E HA -0.275 4.074 4.350 -0.002 0.000 0.197 355 E C 1.428 177.572 176.600 -0.761 0.000 1.004 355 E CA 1.744 57.572 56.400 -0.954 0.000 0.805 355 E CB -0.227 28.852 29.700 -1.034 0.000 0.744 355 E HN 0.778 nan 8.360 nan 0.000 0.451 356 H N -0.141 118.800 119.070 -0.216 0.000 2.389 356 H HA -0.109 4.446 4.556 -0.002 0.000 0.299 356 H C 2.297 177.609 175.328 -0.027 0.000 1.081 356 H CA 1.230 57.214 56.048 -0.107 0.000 1.345 356 H CB -0.354 29.386 29.762 -0.037 0.000 1.393 356 H HN 0.242 nan 8.280 nan 0.000 0.520 357 L N 1.268 122.571 121.223 0.134 0.000 2.027 357 L HA -0.035 4.303 4.340 -0.002 0.000 0.206 357 L C 2.586 179.522 176.870 0.109 0.000 1.074 357 L CA 1.753 56.689 54.840 0.160 0.000 0.745 357 L CB -0.872 41.350 42.059 0.272 0.000 0.898 357 L HN 0.172 nan 8.230 nan 0.000 0.433 358 A N -0.446 122.417 122.820 0.071 0.000 1.883 358 A HA -0.212 4.106 4.320 -0.002 0.000 0.217 358 A C 2.268 179.933 177.584 0.136 0.000 1.186 358 A CA 1.910 54.026 52.037 0.131 0.000 0.624 358 A CB -0.546 18.610 19.000 0.260 0.000 0.822 358 A HN 0.453 nan 8.150 nan 0.000 0.444 359 K N -0.255 120.169 120.400 0.041 0.000 2.097 359 K HA -0.065 4.254 4.320 -0.002 0.000 0.206 359 K C 2.267 178.936 176.600 0.116 0.000 1.049 359 K CA 1.197 57.534 56.287 0.083 0.000 0.933 359 K CB -0.512 31.982 32.500 -0.010 0.000 0.717 359 K HN 0.468 nan 8.250 nan 0.000 0.442 360 A N 1.795 124.673 122.820 0.097 0.000 1.898 360 A HA -0.173 4.145 4.320 -0.002 0.000 0.216 360 A C 2.046 179.691 177.584 0.103 0.000 1.181 360 A CA 1.345 53.442 52.037 0.100 0.000 0.620 360 A CB -0.322 18.734 19.000 0.093 0.000 0.819 360 A HN 0.330 nan 8.150 nan 0.000 0.442 361 E N -0.156 120.105 120.200 0.100 0.000 2.051 361 E HA -0.141 4.207 4.350 -0.002 0.000 0.192 361 E C 1.966 178.626 176.600 0.101 0.000 0.991 361 E CA 1.197 57.641 56.400 0.073 0.000 0.799 361 E CB -0.292 29.443 29.700 0.059 0.000 0.748 361 E HN 0.617 nan 8.360 nan 0.000 0.449 362 L N 0.607 121.939 121.223 0.181 0.000 2.093 362 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 362 L C 2.546 179.656 176.870 0.399 0.000 1.085 362 L CA 1.118 56.149 54.840 0.318 0.000 0.755 362 L CB -0.481 41.816 42.059 0.398 0.000 0.904 362 L HN 0.152 nan 8.230 nan 0.000 0.435 363 T N -1.369 113.359 114.554 0.291 0.000 2.821 363 T HA -0.147 4.201 4.350 -0.002 0.000 0.267 363 T C 1.908 176.738 174.700 0.216 0.000 1.046 363 T CA 1.778 64.046 62.100 0.280 0.000 1.139 363 T CB -0.202 68.782 68.868 0.193 0.000 0.871 363 T HN 0.336 nan 8.240 nan 0.000 0.454 364 T N 1.808 116.447 114.554 0.140 0.000 2.777 364 T HA -0.046 4.303 4.350 -0.002 0.000 0.266 364 T C 2.199 176.937 174.700 0.063 0.000 1.040 364 T CA 0.750 62.901 62.100 0.084 0.000 1.141 364 T CB -0.492 68.402 68.868 0.043 0.000 0.868 364 T HN 0.132 nan 8.240 nan 0.000 0.444 365 V N 0.848 120.778 119.914 0.028 0.000 2.261 365 V HA -0.121 3.998 4.120 -0.002 0.000 0.246 365 V C 1.984 177.967 176.094 -0.185 0.000 1.047 365 V CA 1.665 63.909 62.300 -0.094 0.000 1.015 365 V CB -0.683 30.975 31.823 -0.276 0.000 0.642 365 V HN 0.436 nan 8.190 nan 0.000 0.446 366 F N 0.686 120.759 119.950 0.204 0.000 2.802 366 F HA 0.007 4.532 4.527 -0.002 0.000 0.300 366 F C 2.240 178.134 175.800 0.157 0.000 1.168 366 F CA 0.932 59.051 58.000 0.199 0.000 1.433 366 F CB -0.463 38.698 39.000 0.268 0.000 1.115 366 F HN 0.270 nan 8.300 nan 0.000 0.582 367 S N -2.979 112.859 115.700 0.230 0.000 2.540 367 S HA 0.117 4.586 4.470 -0.002 0.000 0.218 367 S C 1.199 175.852 174.600 0.089 0.000 0.977 367 S CA 0.414 58.712 58.200 0.162 0.000 0.918 367 S CB -0.161 63.122 63.200 0.138 0.000 0.806 367 S HN 0.175 nan 8.310 nan 0.000 0.496 368 T N 1.337 115.919 114.554 0.047 0.000 3.115 368 T HA 0.263 4.612 4.350 -0.002 0.000 0.256 368 T C 1.300 175.928 174.700 -0.120 0.000 0.970 368 T CA 0.244 62.324 62.100 -0.033 0.000 1.010 368 T CB -0.396 68.447 68.868 -0.042 0.000 1.151 368 T HN 0.191 nan 8.240 nan 0.000 0.479 369 L N 1.355 122.469 121.223 -0.181 0.000 1.997 369 L HA -0.152 4.186 4.340 -0.002 0.000 0.216 369 L C 1.767 178.388 176.870 -0.415 0.000 1.074 369 L CA 2.103 56.707 54.840 -0.393 0.000 0.763 369 L CB -0.773 40.941 42.059 -0.576 0.000 0.890 369 L HN 0.342 nan 8.230 nan 0.000 0.434 370 Y N -1.331 118.954 120.300 -0.024 0.000 2.546 370 Y HA -0.001 4.548 4.550 -0.002 0.000 0.287 370 Y C 2.413 178.292 175.900 -0.035 0.000 1.158 370 Y CA 0.309 58.409 58.100 -0.001 0.000 1.307 370 Y CB -0.199 38.270 38.460 0.016 0.000 1.036 370 Y HN 0.306 nan 8.280 nan 0.000 0.532 371 Q N -0.042 119.767 119.800 0.015 0.000 2.212 371 Q HA -0.088 4.251 4.340 -0.002 0.000 0.199 371 Q C 1.983 177.895 176.000 -0.147 0.000 0.950 371 Q CA 0.848 56.632 55.803 -0.033 0.000 0.863 371 Q CB 0.041 28.759 28.738 -0.033 0.000 0.944 371 Q HN 0.264 nan 8.270 nan 0.000 0.465 372 K N -0.011 120.210 120.400 -0.297 0.000 2.044 372 K HA -0.002 4.317 4.320 -0.002 0.000 0.204 372 K C -0.134 176.019 176.600 -0.745 0.000 1.049 372 K CA 0.789 56.708 56.287 -0.614 0.000 0.945 372 K CB 0.240 32.198 32.500 -0.904 0.000 0.724 372 K HN -0.031 nan 8.250 nan 0.000 0.440 373 F N 1.242 121.076 119.950 -0.193 0.000 2.564 373 F HA 0.333 4.858 4.527 -0.003 0.000 0.361 373 F C -1.886 173.909 175.800 -0.007 0.000 1.161 373 F CA -2.473 55.444 58.000 -0.138 0.000 1.198 373 F CB 1.675 40.513 39.000 -0.270 0.000 1.424 373 F HN 0.013 nan 8.300 nan 0.000 0.517 374 P HA -0.113 nan 4.420 nan 0.000 0.222 374 P C 0.220 177.646 177.300 0.210 0.000 1.147 374 P CA 1.323 64.541 63.100 0.196 0.000 0.790 374 P CB 0.492 32.259 31.700 0.111 0.000 0.780 375 D N -0.265 120.257 120.400 0.203 0.000 2.388 375 D HA 0.114 4.753 4.640 -0.002 0.000 0.221 375 D C 0.713 177.119 176.300 0.176 0.000 1.133 375 D CA -0.360 53.738 54.000 0.164 0.000 0.831 375 D CB 0.057 40.932 40.800 0.125 0.000 0.962 375 D HN 0.218 nan 8.370 nan 0.000 0.502 376 L N 2.019 123.378 121.223 0.226 0.000 2.513 376 L HA 0.051 4.389 4.340 -0.002 0.000 0.272 376 L C 0.083 177.046 176.870 0.157 0.000 1.187 376 L CA 0.346 55.286 54.840 0.167 0.000 0.895 376 L CB 0.111 42.212 42.059 0.071 0.000 1.147 376 L HN -0.059 nan 8.230 nan 0.000 0.483 377 K N 3.372 123.824 120.400 0.086 0.000 2.532 377 K HA 0.504 4.823 4.320 -0.002 0.000 0.265 377 K C -1.543 175.073 176.600 0.025 0.000 0.948 377 K CA -1.051 55.274 56.287 0.064 0.000 0.842 377 K CB 1.709 34.234 32.500 0.041 0.000 1.392 377 K HN 0.261 nan 8.250 nan 0.000 0.436 378 V N 2.670 122.597 119.914 0.022 0.000 2.479 378 V HA 0.086 4.204 4.120 -0.002 0.000 0.281 378 V C 1.347 177.430 176.094 -0.018 0.000 1.031 378 V CA 0.557 62.856 62.300 -0.002 0.000 1.038 378 V CB 0.484 32.304 31.823 -0.004 0.000 0.981 378 V HN 1.025 nan 8.190 nan 0.000 0.478 379 A N 4.914 127.714 122.820 -0.034 0.000 2.066 379 A HA 0.076 4.394 4.320 -0.002 0.000 0.218 379 A C 0.962 178.524 177.584 -0.035 0.000 1.157 379 A CA 0.815 52.827 52.037 -0.042 0.000 0.670 379 A CB 0.076 19.039 19.000 -0.061 0.000 0.804 379 A HN 0.603 nan 8.150 nan 0.000 0.453 380 V N 0.316 120.210 119.914 -0.033 0.000 2.713 380 V HA 0.435 4.553 4.120 -0.002 0.000 0.307 380 V C -2.596 173.486 176.094 -0.020 0.000 1.052 380 V CA -2.414 59.869 62.300 -0.028 0.000 0.967 380 V CB 1.574 33.376 31.823 -0.035 0.000 1.019 380 V HN 0.171 nan 8.190 nan 0.000 0.459 381 P HA 0.184 nan 4.420 nan 0.000 0.268 381 P C 0.889 178.191 177.300 0.004 0.000 1.204 381 P CA 0.121 63.219 63.100 -0.004 0.000 0.768 381 P CB 0.486 32.187 31.700 0.001 0.000 0.842 382 L N 2.209 123.437 121.223 0.009 0.000 2.089 382 L HA -0.215 4.124 4.340 -0.002 0.000 0.213 382 L C 2.409 179.321 176.870 0.070 0.000 1.079 382 L CA 2.070 56.926 54.840 0.028 0.000 0.758 382 L CB -1.138 40.934 42.059 0.022 0.000 0.891 382 L HN 0.598 nan 8.230 nan 0.000 0.433 383 G N -0.357 108.478 108.800 0.058 0.000 2.559 383 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.216 383 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.216 383 G C 1.439 176.389 174.900 0.083 0.000 1.126 383 G CA 0.269 45.415 45.100 0.076 0.000 0.778 383 G HN 0.370 nan 8.290 nan 0.000 0.543 384 K N -0.192 120.239 120.400 0.052 0.000 2.399 384 K HA 0.316 4.634 4.320 -0.002 0.000 0.204 384 K C 0.190 176.794 176.600 0.006 0.000 1.023 384 K CA -0.408 55.899 56.287 0.034 0.000 1.127 384 K CB 0.663 33.169 32.500 0.010 0.000 0.856 384 K HN 0.245 nan 8.250 nan 0.000 0.514 385 I N 2.233 122.796 120.570 -0.011 0.000 2.618 385 I HA -0.106 4.062 4.170 -0.002 0.000 0.284 385 I C 0.674 176.661 176.117 -0.217 0.000 1.146 385 I CA 0.190 61.374 61.300 -0.192 0.000 1.425 385 I CB 0.317 38.062 38.000 -0.426 0.000 1.383 385 I HN 0.232 nan 8.210 nan 0.000 0.562 386 N N 6.786 125.364 118.700 -0.203 0.000 2.819 386 N HA 0.056 4.795 4.740 -0.002 0.000 0.284 386 N C -0.684 174.743 175.510 -0.138 0.000 1.196 386 N CA -0.331 52.655 53.050 -0.108 0.000 1.114 386 N CB 0.205 38.650 38.487 -0.070 0.000 1.437 386 N HN 0.344 nan 8.380 nan 0.000 0.518 387 Y N 0.473 120.767 120.300 -0.009 0.000 2.296 387 Y HA 0.009 4.558 4.550 -0.002 0.000 0.343 387 Y C 1.729 177.620 175.900 -0.015 0.000 1.292 387 Y CA -0.387 57.705 58.100 -0.013 0.000 1.490 387 Y CB 0.401 38.855 38.460 -0.009 0.000 1.359 387 Y HN 0.264 nan 8.280 nan 0.000 0.599 388 T N 0.548 115.198 114.554 0.159 0.000 2.802 388 T HA 0.195 4.544 4.350 -0.002 0.000 0.305 388 T C -2.501 172.238 174.700 0.065 0.000 1.053 388 T CA -1.686 60.458 62.100 0.074 0.000 1.058 388 T CB 0.321 69.217 68.868 0.047 0.000 0.988 388 T HN 0.334 nan 8.240 nan 0.000 0.539 389 P HA 0.085 nan 4.420 nan 0.000 0.266 389 P C 1.172 178.473 177.300 0.001 0.000 1.195 389 P CA -0.242 62.866 63.100 0.014 0.000 0.768 389 P CB 0.540 32.239 31.700 -0.001 0.000 0.838 390 L N 1.921 123.140 121.223 -0.007 0.000 2.189 390 L HA -0.222 4.116 4.340 -0.002 0.000 0.214 390 L C 2.065 178.912 176.870 -0.039 0.000 1.097 390 L CA 1.659 56.484 54.840 -0.025 0.000 0.764 390 L CB -0.946 41.094 42.059 -0.032 0.000 0.900 390 L HN 0.531 nan 8.230 nan 0.000 0.436 391 N N 0.994 119.668 118.700 -0.042 0.000 2.521 391 N HA -0.093 4.646 4.740 -0.002 0.000 0.188 391 N C 0.570 176.029 175.510 -0.084 0.000 1.146 391 N CA 0.129 53.139 53.050 -0.067 0.000 0.893 391 N CB 0.042 38.492 38.487 -0.061 0.000 0.975 391 N HN 0.546 nan 8.380 nan 0.000 0.451 392 R N -1.056 119.409 120.500 -0.057 0.000 2.987 392 R HA 0.410 4.749 4.340 -0.002 0.000 0.248 392 R C -1.132 175.150 176.300 -0.029 0.000 1.264 392 R CA -0.844 55.224 56.100 -0.053 0.000 1.026 392 R CB 0.326 30.601 30.300 -0.041 0.000 1.286 392 R HN -0.273 nan 8.270 nan 0.000 0.483 393 D N 1.026 121.414 120.400 -0.020 0.000 2.443 393 D HA 0.055 4.694 4.640 -0.002 0.000 0.234 393 D C 0.189 176.497 176.300 0.014 0.000 1.172 393 D CA 0.100 54.101 54.000 0.001 0.000 0.878 393 D CB 0.770 41.569 40.800 -0.003 0.000 1.204 393 D HN 0.290 nan 8.370 nan 0.000 0.453 394 V N 0.604 120.535 119.914 0.029 0.000 2.673 394 V HA 0.522 4.640 4.120 -0.002 0.000 0.303 394 V C 1.142 177.258 176.094 0.036 0.000 1.046 394 V CA 0.132 62.456 62.300 0.040 0.000 1.126 394 V CB 0.513 32.369 31.823 0.055 0.000 0.934 394 V HN 0.736 nan 8.190 nan 0.000 0.487 395 G N 3.513 112.358 108.800 0.076 0.000 2.441 395 G HA2 0.621 4.579 3.960 -0.002 0.000 0.294 395 G HA3 0.621 4.579 3.960 -0.002 0.000 0.294 395 G C -1.732 173.220 174.900 0.086 0.000 1.393 395 G CA -0.857 44.275 45.100 0.053 0.000 0.796 395 G HN 0.612 nan 8.290 nan 0.000 0.494 396 I N 0.830 121.400 120.570 0.000 0.000 2.499 396 I HA 0.249 4.417 4.170 -0.002 0.000 0.288 396 I C 0.975 177.057 176.117 -0.059 0.000 1.048 396 I CA -0.873 60.377 61.300 -0.084 0.000 1.062 396 I CB 2.284 40.181 38.000 -0.172 0.000 1.238 396 I HN 0.292 nan 8.210 nan 0.000 0.426 397 V N 3.589 123.468 119.914 -0.059 0.000 2.283 397 V HA -0.102 4.016 4.120 -0.002 0.000 0.243 397 V C 0.567 176.634 176.094 -0.046 0.000 1.039 397 V CA 1.546 63.822 62.300 -0.040 0.000 1.016 397 V CB -0.528 31.277 31.823 -0.029 0.000 0.650 397 V HN 0.904 nan 8.190 nan 0.000 0.449 398 D N -1.449 118.913 120.400 -0.063 0.000 2.596 398 D HA 0.361 4.999 4.640 -0.002 0.000 0.234 398 D C -1.263 174.993 176.300 -0.073 0.000 1.181 398 D CA -0.514 53.455 54.000 -0.053 0.000 0.856 398 D CB 2.969 43.744 40.800 -0.041 0.000 1.498 398 D HN 0.076 nan 8.370 nan 0.000 0.446 399 L N 1.297 122.489 121.223 -0.052 0.000 2.529 399 L HA 0.277 4.615 4.340 -0.002 0.000 0.258 399 L C -2.794 174.053 176.870 -0.038 0.000 1.032 399 L CA -1.603 53.203 54.840 -0.056 0.000 0.899 399 L CB 2.299 44.333 42.059 -0.042 0.000 1.174 399 L HN 0.194 nan 8.230 nan 0.000 0.458 400 P HA 0.114 nan 4.420 nan 0.000 0.271 400 P C -0.838 176.436 177.300 -0.043 0.000 1.226 400 P CA 0.141 63.215 63.100 -0.043 0.000 0.765 400 P CB 2.382 34.054 31.700 -0.048 0.000 0.835 401 V N 5.329 125.215 119.914 -0.046 0.000 3.007 401 V HA 0.627 4.745 4.120 -0.002 0.000 0.311 401 V C -0.358 175.671 176.094 -0.108 0.000 1.120 401 V CA -1.135 61.139 62.300 -0.043 0.000 0.980 401 V CB 2.264 34.082 31.823 -0.007 0.000 1.033 401 V HN 0.469 nan 8.190 nan 0.000 0.429 402 I N 2.881 123.374 120.570 -0.128 0.000 2.785 402 I HA 0.912 5.080 4.170 -0.002 0.000 0.302 402 I C -0.996 175.005 176.117 -0.193 0.000 1.069 402 I CA -0.673 60.447 61.300 -0.299 0.000 1.045 402 I CB 2.150 40.016 38.000 -0.224 0.000 1.236 402 I HN 0.688 nan 8.210 nan 0.000 0.429 403 F N 0.000 119.846 119.950 -0.173 0.000 2.286 403 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 403 F CA 0.000 57.905 58.000 -0.159 0.000 1.383 403 F CB 0.000 38.720 39.000 -0.467 0.000 1.145 403 F HN 0.000 nan 8.300 nan 0.000 0.574