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 1n1c_1_B DATA FIRST_RESID 5 DATA SEQUENCE DINPARALVY QLLSSLFARE VDEQRLKELT SEAAQQFWEQ LSLEANFTQS DATA SEQUENCE VDKIRSTLNG IKDDEALLEL AADYCGLFLV GXXXSASPYA SLYLXXXXXX DATA SEQUENCE XXXGEQHQQX SEFLHQSKLQ VQSHFPEPAD HLAVXLAYXA HLCCHSENSV DATA SEQUENCE QLSFLQTCVN SWLAKFINHL TQCNKNGFYS AVATLTLAWV KQDIAQLEPA DATA SEQUENCE VAIISLEHHH 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 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.309 176.300 0.015 0.000 2.045 5 D CA 0.000 54.007 54.000 0.012 0.000 0.868 5 D CB 0.000 40.806 40.800 0.009 0.000 0.688 6 I N 0.434 121.015 120.570 0.019 0.000 4.035 6 I HA 0.294 4.465 4.170 0.001 0.000 0.321 6 I C 0.868 177.005 176.117 0.034 0.000 1.289 6 I CA 0.227 61.541 61.300 0.023 0.000 1.236 6 I CB -0.101 37.911 38.000 0.021 0.000 1.076 6 I HN 0.079 nan 8.210 nan 0.000 0.418 7 N N 2.496 121.216 118.700 0.034 0.000 2.104 7 N HA -0.122 4.618 4.740 0.001 0.000 0.190 7 N C -1.052 174.488 175.510 0.049 0.000 1.024 7 N CA 1.380 54.456 53.050 0.044 0.000 0.853 7 N CB -0.839 37.666 38.487 0.030 0.000 1.008 7 N HN 0.364 nan 8.380 nan 0.000 0.424 8 P HA -0.107 nan 4.420 nan 0.000 0.217 8 P C 0.968 178.297 177.300 0.049 0.000 1.150 8 P CA 1.302 64.424 63.100 0.037 0.000 0.832 8 P CB 0.046 31.761 31.700 0.025 0.000 0.787 9 A N 0.566 123.418 122.820 0.052 0.000 1.898 9 A HA -0.162 4.159 4.320 0.001 0.000 0.216 9 A C 2.435 180.064 177.584 0.074 0.000 1.181 9 A CA 1.227 53.305 52.037 0.068 0.000 0.620 9 A CB -1.041 17.990 19.000 0.053 0.000 0.819 9 A HN 0.049 nan 8.150 nan 0.000 0.442 10 R N -0.587 119.957 120.500 0.073 0.000 2.081 10 R HA -0.086 4.255 4.340 0.001 0.000 0.235 10 R C 2.510 178.920 176.300 0.184 0.000 1.131 10 R CA 1.178 57.334 56.100 0.093 0.000 0.960 10 R CB -0.495 29.890 30.300 0.141 0.000 0.856 10 R HN 0.515 nan 8.270 nan 0.000 0.436 11 A N 1.288 124.206 122.820 0.164 0.000 1.908 11 A HA -0.184 4.137 4.320 0.001 0.000 0.218 11 A C 2.104 179.764 177.584 0.128 0.000 1.181 11 A CA 1.154 53.288 52.037 0.162 0.000 0.627 11 A CB -0.510 18.535 19.000 0.075 0.000 0.818 11 A HN 0.202 nan 8.150 nan 0.000 0.445 12 L N -0.256 121.011 121.223 0.074 0.000 2.042 12 L HA -0.137 4.204 4.340 0.001 0.000 0.210 12 L C 2.469 179.347 176.870 0.015 0.000 1.076 12 L CA 1.740 56.591 54.840 0.019 0.000 0.749 12 L CB -0.335 41.730 42.059 0.010 0.000 0.893 12 L HN 0.193 nan 8.230 nan 0.000 0.432 13 V N -1.682 118.264 119.914 0.053 0.000 2.427 13 V HA -0.295 3.826 4.120 0.001 0.000 0.248 13 V C 2.184 178.239 176.094 -0.065 0.000 1.051 13 V CA 1.531 63.830 62.300 -0.002 0.000 1.048 13 V CB -0.783 30.977 31.823 -0.105 0.000 0.666 13 V HN 0.387 nan 8.190 nan 0.000 0.456 14 Y N 0.094 120.396 120.300 0.003 0.000 2.242 14 Y HA -0.169 4.382 4.550 0.001 0.000 0.291 14 Y C 2.776 178.674 175.900 -0.004 0.000 1.137 14 Y CA 1.271 59.366 58.100 -0.007 0.000 1.181 14 Y CB -0.342 38.103 38.460 -0.025 0.000 0.989 14 Y HN 0.204 nan 8.280 nan 0.000 0.527 15 Q N -0.330 119.555 119.800 0.140 0.000 2.050 15 Q HA -0.176 4.165 4.340 0.001 0.000 0.202 15 Q C 2.452 178.469 176.000 0.028 0.000 0.980 15 Q CA 1.317 57.161 55.803 0.069 0.000 0.840 15 Q CB -0.858 27.895 28.738 0.026 0.000 0.898 15 Q HN 0.485 nan 8.270 nan 0.000 0.424 16 L N 0.663 121.871 121.223 -0.026 0.000 1.989 16 L HA -0.176 4.164 4.340 0.001 0.000 0.211 16 L C 2.188 179.071 176.870 0.020 0.000 1.071 16 L CA 1.641 56.443 54.840 -0.063 0.000 0.749 16 L CB -0.792 41.162 42.059 -0.174 0.000 0.890 16 L HN 0.154 nan 8.230 nan 0.000 0.431 17 L N -0.911 120.347 121.223 0.058 0.000 2.079 17 L HA -0.212 4.129 4.340 0.001 0.000 0.210 17 L C 2.760 179.762 176.870 0.220 0.000 1.081 17 L CA 1.515 56.435 54.840 0.132 0.000 0.752 17 L CB -0.903 41.241 42.059 0.141 0.000 0.896 17 L HN 0.472 nan 8.230 nan 0.000 0.433 18 S N -0.078 115.730 115.700 0.179 0.000 2.356 18 S HA -0.217 4.254 4.470 0.001 0.000 0.223 18 S C 2.327 177.011 174.600 0.140 0.000 1.032 18 S CA 1.793 60.097 58.200 0.173 0.000 1.005 18 S CB -0.293 62.975 63.200 0.114 0.000 0.867 18 S HN 0.611 nan 8.310 nan 0.000 0.449 19 S N 1.786 117.530 115.700 0.074 0.000 2.370 19 S HA -0.071 4.400 4.470 0.001 0.000 0.226 19 S C 1.921 176.530 174.600 0.015 0.000 1.033 19 S CA 1.511 59.728 58.200 0.029 0.000 1.011 19 S CB -1.040 62.158 63.200 -0.004 0.000 0.852 19 S HN 0.579 nan 8.310 nan 0.000 0.457 20 L N -0.905 120.318 121.223 -0.000 0.000 2.265 20 L HA 0.046 4.387 4.340 0.001 0.000 0.215 20 L C 1.971 178.755 176.870 -0.143 0.000 1.117 20 L CA 1.252 56.031 54.840 -0.102 0.000 0.782 20 L CB -0.430 41.519 42.059 -0.184 0.000 0.914 20 L HN 0.310 nan 8.230 nan 0.000 0.441 21 F N -1.499 118.470 119.950 0.032 0.000 2.717 21 F HA 0.181 4.708 4.527 0.001 0.000 0.295 21 F C 2.330 178.146 175.800 0.027 0.000 1.117 21 F CA 0.399 58.376 58.000 -0.039 0.000 1.361 21 F CB -0.178 38.683 39.000 -0.232 0.000 1.112 21 F HN -0.078 nan 8.300 nan 0.000 0.594 22 A N 1.002 123.923 122.820 0.169 0.000 1.898 22 A HA -0.003 4.317 4.320 0.001 0.000 0.216 22 A C 1.058 178.675 177.584 0.055 0.000 1.181 22 A CA 1.149 53.238 52.037 0.086 0.000 0.620 22 A CB -0.254 18.767 19.000 0.035 0.000 0.819 22 A HN 0.403 nan 8.150 nan 0.000 0.442 23 R N -0.699 119.736 120.500 -0.109 0.000 2.728 23 R HA 0.344 4.685 4.340 0.001 0.000 0.274 23 R C -1.005 174.785 176.300 -0.850 0.000 1.032 23 R CA -0.441 55.397 56.100 -0.436 0.000 0.866 23 R CB 0.480 30.651 30.300 -0.217 0.000 1.263 23 R HN 0.330 nan 8.270 nan 0.000 0.475 24 E N 1.326 120.853 120.200 -1.121 0.000 2.422 24 E HA 0.168 4.519 4.350 0.001 0.000 0.260 24 E C -0.676 175.725 176.600 -0.333 0.000 1.108 24 E CA -0.695 55.250 56.400 -0.759 0.000 0.943 24 E CB 0.848 30.289 29.700 -0.432 0.000 0.961 24 E HN 0.275 nan 8.360 nan 0.000 0.443 25 V N 3.272 123.072 119.914 -0.190 0.000 2.385 25 V HA 0.080 4.201 4.120 0.001 0.000 0.269 25 V C -0.110 175.939 176.094 -0.075 0.000 1.043 25 V CA -0.388 61.848 62.300 -0.106 0.000 0.906 25 V CB 0.350 32.137 31.823 -0.061 0.000 0.995 25 V HN 0.784 nan 8.190 nan 0.000 0.467 26 D N 2.719 123.080 120.400 -0.066 0.000 2.437 26 D HA 0.232 4.873 4.640 0.001 0.000 0.259 26 D C 0.924 177.205 176.300 -0.032 0.000 1.118 26 D CA -0.767 53.205 54.000 -0.046 0.000 1.017 26 D CB 0.858 41.631 40.800 -0.045 0.000 1.120 26 D HN 0.414 nan 8.370 nan 0.000 0.541 27 E N -0.776 119.409 120.200 -0.024 0.000 2.086 27 E HA -0.339 4.012 4.350 0.001 0.000 0.200 27 E C 1.728 178.318 176.600 -0.016 0.000 1.012 27 E CA 1.517 57.906 56.400 -0.017 0.000 0.812 27 E CB -0.059 29.632 29.700 -0.014 0.000 0.743 27 E HN 0.625 nan 8.360 nan 0.000 0.453 28 Q N 0.832 120.621 119.800 -0.019 0.000 2.061 28 Q HA -0.261 4.080 4.340 0.001 0.000 0.204 28 Q C 2.285 178.275 176.000 -0.018 0.000 0.984 28 Q CA 1.806 57.598 55.803 -0.018 0.000 0.846 28 Q CB -0.036 28.689 28.738 -0.022 0.000 0.902 28 Q HN 0.010 nan 8.270 nan 0.000 0.421 29 R N 0.183 120.669 120.500 -0.023 0.000 2.073 29 R HA -0.166 4.175 4.340 0.001 0.000 0.234 29 R C 2.254 178.552 176.300 -0.003 0.000 1.134 29 R CA 1.430 57.517 56.100 -0.020 0.000 0.952 29 R CB -0.761 29.520 30.300 -0.032 0.000 0.850 29 R HN 0.375 nan 8.270 nan 0.000 0.433 30 L N 1.155 122.375 121.223 -0.004 0.000 2.043 30 L HA -0.163 4.178 4.340 0.001 0.000 0.212 30 L C 2.507 179.389 176.870 0.020 0.000 1.075 30 L CA 3.055 57.900 54.840 0.009 0.000 0.752 30 L CB -0.943 41.114 42.059 -0.003 0.000 0.891 30 L HN 0.360 nan 8.230 nan 0.000 0.432 31 K N -0.556 119.849 120.400 0.009 0.000 2.147 31 K HA -0.183 4.138 4.320 0.001 0.000 0.205 31 K C 1.987 178.597 176.600 0.017 0.000 1.049 31 K CA 1.852 58.147 56.287 0.012 0.000 0.936 31 K CB -0.963 31.538 32.500 0.002 0.000 0.722 31 K HN 0.692 nan 8.250 nan 0.000 0.446 32 E N -0.085 120.120 120.200 0.008 0.000 2.107 32 E HA 0.036 4.387 4.350 0.001 0.000 0.191 32 E C 1.922 178.534 176.600 0.020 0.000 0.982 32 E CA 0.980 57.378 56.400 -0.004 0.000 0.809 32 E CB -0.075 29.609 29.700 -0.027 0.000 0.756 32 E HN 0.501 nan 8.360 nan 0.000 0.459 33 L N 0.366 121.632 121.223 0.072 0.000 2.554 33 L HA -0.001 4.339 4.340 0.001 0.000 0.226 33 L C 1.830 178.877 176.870 0.295 0.000 1.137 33 L CA 0.928 55.888 54.840 0.200 0.000 0.863 33 L CB 0.038 42.236 42.059 0.231 0.000 0.985 33 L HN 0.199 nan 8.230 nan 0.000 0.451 34 T N -5.195 109.454 114.554 0.158 0.000 3.091 34 T HA 0.149 4.500 4.350 0.001 0.000 0.277 34 T C 0.751 175.515 174.700 0.105 0.000 0.996 34 T CA -0.003 62.182 62.100 0.140 0.000 0.897 34 T CB 0.030 68.939 68.868 0.069 0.000 1.109 34 T HN 0.175 nan 8.240 nan 0.000 0.534 35 S N 0.884 116.634 115.700 0.084 0.000 2.617 35 S HA 0.278 4.749 4.470 0.001 0.000 0.259 35 S C 1.297 175.939 174.600 0.070 0.000 1.301 35 S CA -0.153 58.079 58.200 0.054 0.000 0.984 35 S CB 1.287 64.502 63.200 0.025 0.000 0.954 35 S HN 0.193 nan 8.310 nan 0.000 0.572 36 E N 1.302 121.532 120.200 0.050 0.000 2.058 36 E HA -0.124 4.227 4.350 0.001 0.000 0.194 36 E C 2.103 178.738 176.600 0.060 0.000 0.997 36 E CA 2.031 58.464 56.400 0.055 0.000 0.801 36 E CB -1.039 28.683 29.700 0.036 0.000 0.746 36 E HN 0.809 nan 8.360 nan 0.000 0.450 37 A N 0.177 123.018 122.820 0.035 0.000 2.019 37 A HA 0.001 4.322 4.320 0.001 0.000 0.219 37 A C 2.297 179.896 177.584 0.026 0.000 1.164 37 A CA 1.927 53.978 52.037 0.023 0.000 0.644 37 A CB -0.651 18.342 19.000 -0.011 0.000 0.805 37 A HN 0.371 nan 8.150 nan 0.000 0.449 38 A N -1.666 121.172 122.820 0.030 0.000 1.984 38 A HA 0.015 4.336 4.320 0.001 0.000 0.214 38 A C 2.070 179.775 177.584 0.202 0.000 1.173 38 A CA 0.940 52.981 52.037 0.007 0.000 0.673 38 A CB -0.250 18.774 19.000 0.040 0.000 0.830 38 A HN 0.418 nan 8.150 nan 0.000 0.453 39 Q N 0.154 120.101 119.800 0.245 0.000 2.084 39 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 39 Q C 2.105 178.252 176.000 0.246 0.000 0.978 39 Q CA 1.778 57.759 55.803 0.297 0.000 0.844 39 Q CB -0.415 28.427 28.738 0.174 0.000 0.898 39 Q HN 0.802 nan 8.270 nan 0.000 0.426 40 Q N -0.517 119.382 119.800 0.164 0.000 2.084 40 Q HA -0.146 4.195 4.340 0.001 0.000 0.202 40 Q C 1.923 177.999 176.000 0.127 0.000 0.978 40 Q CA 1.123 56.999 55.803 0.122 0.000 0.844 40 Q CB -0.252 28.538 28.738 0.087 0.000 0.898 40 Q HN 0.242 nan 8.270 nan 0.000 0.426 41 F N -0.040 119.888 119.950 -0.037 0.000 2.043 41 F HA -0.267 4.260 4.527 0.001 0.000 0.297 41 F C 1.616 177.380 175.800 -0.059 0.000 1.121 41 F CA 1.757 59.679 58.000 -0.131 0.000 1.199 41 F CB -0.403 38.403 39.000 -0.323 0.000 0.968 41 F HN 0.117 nan 8.300 nan 0.000 0.478 42 W N 0.383 121.803 121.300 0.200 0.000 2.342 42 W HA -0.220 4.441 4.660 0.002 0.000 0.297 42 W C 2.538 179.056 176.519 -0.001 0.000 1.213 42 W CA 1.086 58.485 57.345 0.091 0.000 1.251 42 W CB -0.589 28.934 29.460 0.106 0.000 1.136 42 W HN 0.097 nan 8.180 nan 0.000 0.526 43 E N 0.761 121.100 120.200 0.233 0.000 2.051 43 E HA -0.295 4.056 4.350 0.001 0.000 0.192 43 E C 2.042 178.667 176.600 0.042 0.000 0.991 43 E CA 1.915 58.386 56.400 0.118 0.000 0.799 43 E CB -0.493 29.262 29.700 0.091 0.000 0.748 43 E HN 0.149 nan 8.360 nan 0.000 0.449 44 Q N 0.346 120.130 119.800 -0.027 0.000 2.050 44 Q HA -0.083 4.257 4.340 0.001 0.000 0.202 44 Q C 2.209 178.155 176.000 -0.090 0.000 0.980 44 Q CA 1.824 57.573 55.803 -0.091 0.000 0.840 44 Q CB -0.546 28.087 28.738 -0.176 0.000 0.898 44 Q HN 0.481 nan 8.270 nan 0.000 0.424 45 L N 0.371 121.514 121.223 -0.134 0.000 2.131 45 L HA -0.173 4.168 4.340 0.001 0.000 0.210 45 L C 2.414 179.380 176.870 0.159 0.000 1.092 45 L CA 1.510 56.354 54.840 0.006 0.000 0.759 45 L CB -0.663 41.382 42.059 -0.023 0.000 0.903 45 L HN 0.407 nan 8.230 nan 0.000 0.435 46 S N -0.345 115.429 115.700 0.124 0.000 2.447 46 S HA -0.109 4.361 4.470 0.001 0.000 0.233 46 S C 1.856 176.487 174.600 0.052 0.000 1.006 46 S CA 0.521 58.791 58.200 0.117 0.000 0.957 46 S CB -0.518 62.741 63.200 0.098 0.000 0.773 46 S HN 0.402 nan 8.310 nan 0.000 0.507 47 L N 0.764 121.997 121.223 0.016 0.000 2.349 47 L HA 0.073 4.414 4.340 0.001 0.000 0.220 47 L C 1.415 178.243 176.870 -0.071 0.000 1.130 47 L CA 0.815 55.641 54.840 -0.024 0.000 0.791 47 L CB -0.491 41.548 42.059 -0.034 0.000 0.918 47 L HN 0.344 nan 8.230 nan 0.000 0.444 48 E N 0.561 120.694 120.200 -0.112 0.000 2.180 48 E HA 0.145 4.496 4.350 0.001 0.000 0.283 48 E C 0.802 177.254 176.600 -0.245 0.000 1.061 48 E CA 0.291 56.518 56.400 -0.288 0.000 0.861 48 E CB 1.674 30.966 29.700 -0.680 0.000 1.056 48 E HN 0.137 nan 8.360 nan 0.000 0.407 49 A N 5.045 127.750 122.820 -0.192 0.000 1.940 49 A HA -0.283 4.038 4.320 0.001 0.000 0.221 49 A C 1.644 179.169 177.584 -0.098 0.000 1.190 49 A CA 2.190 54.158 52.037 -0.116 0.000 0.647 49 A CB -0.481 18.461 19.000 -0.097 0.000 0.821 49 A HN 0.792 nan 8.150 nan 0.000 0.457 50 N N -1.803 116.779 118.700 -0.197 0.000 2.494 50 N HA 0.077 4.818 4.740 0.001 0.000 0.182 50 N C 1.041 176.683 175.510 0.220 0.000 1.076 50 N CA 0.781 53.797 53.050 -0.056 0.000 0.908 50 N CB -0.134 38.290 38.487 -0.106 0.000 0.967 50 N HN 0.677 nan 8.380 nan 0.000 0.449 51 F N -0.435 119.515 119.950 0.000 0.000 2.694 51 F HA 0.129 4.657 4.527 0.001 0.000 0.292 51 F C 2.113 177.923 175.800 0.016 0.000 1.121 51 F CA -0.304 57.703 58.000 0.011 0.000 1.352 51 F CB -0.037 38.967 39.000 0.007 0.000 1.107 51 F HN -0.043 nan 8.300 nan 0.000 0.597 52 T N 0.435 115.088 114.554 0.165 0.000 2.594 52 T HA -0.407 3.943 4.350 0.001 0.000 0.266 52 T C 1.779 176.522 174.700 0.072 0.000 1.070 52 T CA 2.196 64.352 62.100 0.093 0.000 1.166 52 T CB -0.634 68.257 68.868 0.039 0.000 0.862 52 T HN 0.303 nan 8.240 nan 0.000 0.436 53 Q N 0.405 120.242 119.800 0.062 0.000 2.050 53 Q HA -0.112 4.229 4.340 0.001 0.000 0.202 53 Q C 2.530 178.549 176.000 0.030 0.000 0.980 53 Q CA 1.699 57.524 55.803 0.037 0.000 0.840 53 Q CB -0.178 28.580 28.738 0.033 0.000 0.898 53 Q HN 0.460 nan 8.270 nan 0.000 0.424 54 S N -0.466 115.266 115.700 0.054 0.000 2.368 54 S HA -0.101 4.369 4.470 0.001 0.000 0.224 54 S C 1.905 176.511 174.600 0.009 0.000 1.029 54 S CA 1.174 59.394 58.200 0.032 0.000 0.988 54 S CB -0.107 63.124 63.200 0.051 0.000 0.838 54 S HN 0.257 nan 8.310 nan 0.000 0.462 55 V N 2.376 122.323 119.914 0.054 0.000 2.515 55 V HA -0.148 3.973 4.120 0.001 0.000 0.250 55 V C 1.941 177.993 176.094 -0.070 0.000 1.058 55 V CA 1.589 63.914 62.300 0.042 0.000 1.064 55 V CB -0.609 31.316 31.823 0.169 0.000 0.675 55 V HN 0.386 nan 8.190 nan 0.000 0.461 56 D N -0.298 120.080 120.400 -0.037 0.000 2.149 56 D HA -0.116 4.525 4.640 0.001 0.000 0.201 56 D C 2.217 178.454 176.300 -0.105 0.000 0.972 56 D CA 0.795 54.755 54.000 -0.067 0.000 0.835 56 D CB -0.164 40.619 40.800 -0.029 0.000 0.966 56 D HN 0.197 nan 8.370 nan 0.000 0.476 57 K N 1.222 121.570 120.400 -0.087 0.000 2.026 57 K HA -0.057 4.264 4.320 0.001 0.000 0.208 57 K C 2.259 178.766 176.600 -0.154 0.000 1.048 57 K CA 0.584 56.815 56.287 -0.094 0.000 0.929 57 K CB -0.617 31.847 32.500 -0.060 0.000 0.713 57 K HN 0.197 nan 8.250 nan 0.000 0.439 58 I N 0.487 120.930 120.570 -0.212 0.000 2.163 58 I HA -0.282 3.889 4.170 0.001 0.000 0.243 58 I C 2.791 178.617 176.117 -0.485 0.000 1.085 58 I CA 1.442 62.541 61.300 -0.336 0.000 1.347 58 I CB -0.269 37.469 38.000 -0.436 0.000 1.044 58 I HN 0.199 nan 8.210 nan 0.000 0.408 59 R N 0.879 121.027 120.500 -0.588 0.000 2.115 59 R HA -0.152 4.189 4.340 0.001 0.000 0.230 59 R C 2.466 178.584 176.300 -0.303 0.000 1.111 59 R CA 1.753 57.493 56.100 -0.600 0.000 0.976 59 R CB -0.137 29.839 30.300 -0.539 0.000 0.870 59 R HN 0.457 nan 8.270 nan 0.000 0.445 60 S N -0.914 114.661 115.700 -0.210 0.000 2.406 60 S HA -0.060 4.411 4.470 0.001 0.000 0.228 60 S C 1.775 176.304 174.600 -0.118 0.000 1.020 60 S CA 1.319 59.441 58.200 -0.130 0.000 0.965 60 S CB -0.192 62.953 63.200 -0.093 0.000 0.798 60 S HN 0.311 nan 8.310 nan 0.000 0.488 61 T N 3.325 117.797 114.554 -0.137 0.000 2.701 61 T HA 0.125 4.476 4.350 0.001 0.000 0.263 61 T C 1.761 176.398 174.700 -0.105 0.000 1.040 61 T CA 1.518 63.554 62.100 -0.107 0.000 1.147 61 T CB -0.593 68.211 68.868 -0.108 0.000 0.865 61 T HN 0.300 nan 8.240 nan 0.000 0.426 62 L N 1.285 122.421 121.223 -0.145 0.000 2.079 62 L HA -0.112 4.229 4.340 0.001 0.000 0.210 62 L C 2.421 179.244 176.870 -0.079 0.000 1.081 62 L CA 0.975 55.748 54.840 -0.111 0.000 0.752 62 L CB -0.611 41.362 42.059 -0.143 0.000 0.896 62 L HN 0.237 nan 8.230 nan 0.000 0.433 63 N N 0.236 118.881 118.700 -0.093 0.000 2.459 63 N HA -0.072 4.669 4.740 0.001 0.000 0.181 63 N C 1.699 177.183 175.510 -0.043 0.000 1.046 63 N CA 1.203 54.219 53.050 -0.057 0.000 0.904 63 N CB -0.091 38.361 38.487 -0.058 0.000 0.964 63 N HN 0.338 nan 8.380 nan 0.000 0.444 64 G N -0.096 108.674 108.800 -0.050 0.000 2.985 64 G HA2 0.074 4.035 3.960 0.001 0.000 0.209 64 G HA3 0.074 4.035 3.960 0.001 0.000 0.209 64 G C 0.442 175.324 174.900 -0.030 0.000 1.165 64 G CA -0.150 44.927 45.100 -0.038 0.000 0.776 64 G HN 0.091 nan 8.290 nan 0.000 0.541 65 I N 1.539 122.091 120.570 -0.031 0.000 2.294 65 I HA 0.277 4.448 4.170 0.001 0.000 0.295 65 I C 0.268 176.375 176.117 -0.017 0.000 1.098 65 I CA -0.155 61.131 61.300 -0.023 0.000 1.277 65 I CB 1.336 39.322 38.000 -0.024 0.000 1.434 65 I HN -0.058 nan 8.210 nan 0.000 0.498 66 K N 3.479 123.870 120.400 -0.015 0.000 2.391 66 K HA 0.148 4.469 4.320 0.001 0.000 0.197 66 K C 0.293 176.888 176.600 -0.009 0.000 1.087 66 K CA 0.245 56.525 56.287 -0.011 0.000 1.012 66 K CB 0.715 33.209 32.500 -0.010 0.000 0.925 66 K HN 0.638 nan 8.250 nan 0.000 0.547 67 D N -0.978 119.416 120.400 -0.010 0.000 2.714 67 D HA 0.171 4.812 4.640 0.001 0.000 0.278 67 D C 0.221 176.516 176.300 -0.008 0.000 1.102 67 D CA -0.503 53.492 54.000 -0.008 0.000 1.108 67 D CB 0.245 41.040 40.800 -0.007 0.000 1.444 67 D HN -0.374 nan 8.370 nan 0.000 0.568 68 D N -0.681 119.715 120.400 -0.007 0.000 2.144 68 D HA -0.112 4.528 4.640 0.001 0.000 0.200 68 D C 1.526 177.823 176.300 -0.006 0.000 0.978 68 D CA 1.284 55.280 54.000 -0.007 0.000 0.833 68 D CB 0.011 40.807 40.800 -0.006 0.000 0.961 68 D HN 0.545 nan 8.370 nan 0.000 0.470 69 E N 0.718 120.914 120.200 -0.006 0.000 2.153 69 E HA -0.090 4.260 4.350 0.001 0.000 0.194 69 E C 1.793 178.389 176.600 -0.007 0.000 0.988 69 E CA 1.300 57.697 56.400 -0.005 0.000 0.811 69 E CB -0.282 29.415 29.700 -0.005 0.000 0.746 69 E HN 0.174 nan 8.360 nan 0.000 0.466 70 A N 0.246 123.060 122.820 -0.009 0.000 1.898 70 A HA -0.080 4.241 4.320 0.001 0.000 0.216 70 A C 2.165 179.742 177.584 -0.012 0.000 1.181 70 A CA 1.372 53.401 52.037 -0.012 0.000 0.620 70 A CB -0.719 18.272 19.000 -0.015 0.000 0.819 70 A HN 0.376 nan 8.150 nan 0.000 0.442 71 L N -1.073 120.143 121.223 -0.012 0.000 2.093 71 L HA -0.026 4.315 4.340 0.001 0.000 0.208 71 L C 2.120 178.985 176.870 -0.008 0.000 1.085 71 L CA 1.336 56.169 54.840 -0.013 0.000 0.755 71 L CB -0.476 41.575 42.059 -0.014 0.000 0.904 71 L HN 0.267 nan 8.230 nan 0.000 0.435 72 L N -0.454 120.766 121.223 -0.005 0.000 2.093 72 L HA -0.160 4.181 4.340 0.001 0.000 0.208 72 L C 2.450 179.324 176.870 0.006 0.000 1.085 72 L CA 1.580 56.421 54.840 0.002 0.000 0.755 72 L CB -0.735 41.325 42.059 0.002 0.000 0.904 72 L HN 0.378 nan 8.230 nan 0.000 0.435 73 E N -1.147 119.054 120.200 0.001 0.000 2.047 73 E HA -0.243 4.108 4.350 0.001 0.000 0.191 73 E C 2.104 178.707 176.600 0.005 0.000 0.987 73 E CA 1.043 57.443 56.400 0.001 0.000 0.799 73 E CB -0.262 29.435 29.700 -0.006 0.000 0.752 73 E HN 0.266 nan 8.360 nan 0.000 0.449 74 L N 1.197 122.422 121.223 0.002 0.000 2.042 74 L HA -0.188 4.152 4.340 0.001 0.000 0.210 74 L C 2.230 179.125 176.870 0.042 0.000 1.076 74 L CA 2.074 56.920 54.840 0.010 0.000 0.749 74 L CB -0.551 41.508 42.059 -0.001 0.000 0.893 74 L HN 0.049 nan 8.230 nan 0.000 0.432 75 A N -0.627 122.215 122.820 0.036 0.000 1.933 75 A HA -0.105 4.215 4.320 0.001 0.000 0.218 75 A C 2.453 180.097 177.584 0.099 0.000 1.175 75 A CA 1.735 53.810 52.037 0.064 0.000 0.628 75 A CB -1.154 17.860 19.000 0.022 0.000 0.814 75 A HN 0.586 nan 8.150 nan 0.000 0.444 76 A N -0.045 122.808 122.820 0.054 0.000 1.933 76 A HA -0.193 4.128 4.320 0.001 0.000 0.218 76 A C 1.765 179.361 177.584 0.020 0.000 1.175 76 A CA 1.917 53.979 52.037 0.042 0.000 0.628 76 A CB -0.540 18.472 19.000 0.020 0.000 0.814 76 A HN 0.463 nan 8.150 nan 0.000 0.444 77 D N -1.736 118.669 120.400 0.008 0.000 2.117 77 D HA -0.147 4.493 4.640 0.001 0.000 0.197 77 D C 1.672 177.908 176.300 -0.107 0.000 0.987 77 D CA 1.485 55.454 54.000 -0.053 0.000 0.829 77 D CB -0.449 40.325 40.800 -0.043 0.000 0.961 77 D HN 0.619 nan 8.370 nan 0.000 0.460 78 Y N 1.151 121.394 120.300 -0.096 0.000 2.097 78 Y HA -0.289 4.261 4.550 0.001 0.000 0.282 78 Y C 2.490 178.351 175.900 -0.065 0.000 1.152 78 Y CA 1.578 59.651 58.100 -0.047 0.000 1.136 78 Y CB -0.380 38.121 38.460 0.069 0.000 0.975 78 Y HN 0.005 nan 8.280 nan 0.000 0.498 79 C N 0.067 119.457 119.300 0.149 0.000 2.429 79 C HA -0.084 4.377 4.460 0.001 0.000 0.277 79 C C 2.959 177.909 174.990 -0.067 0.000 1.262 79 C CA 1.248 60.302 59.018 0.059 0.000 1.733 79 C CB -1.750 26.070 27.740 0.134 0.000 2.010 79 C HN 0.813 nan 8.230 nan 0.000 0.483 80 G N 0.120 108.872 108.800 -0.080 0.000 2.443 80 G HA2 -0.089 3.872 3.960 0.001 0.000 0.219 80 G HA3 -0.089 3.872 3.960 0.001 0.000 0.219 80 G C 1.528 176.313 174.900 -0.190 0.000 1.131 80 G CA 0.589 45.631 45.100 -0.096 0.000 0.775 80 G HN 0.537 nan 8.290 nan 0.000 0.547 81 L N -1.489 119.497 121.223 -0.395 0.000 2.221 81 L HA 0.296 4.636 4.340 0.001 0.000 0.202 81 L C 1.961 178.495 176.870 -0.560 0.000 1.074 81 L CA 0.445 54.915 54.840 -0.616 0.000 0.795 81 L CB 0.005 41.394 42.059 -1.116 0.000 0.960 81 L HN 0.116 nan 8.230 nan 0.000 0.458 82 F N -1.321 118.470 119.950 -0.265 0.000 2.727 82 F HA 0.235 4.763 4.527 0.002 0.000 0.302 82 F C 1.385 177.049 175.800 -0.227 0.000 1.107 82 F CA -0.031 57.806 58.000 -0.272 0.000 1.277 82 F CB -0.064 38.626 39.000 -0.517 0.000 1.079 82 F HN -0.172 nan 8.300 nan 0.000 0.594 83 L N 0.443 121.601 121.223 -0.109 0.000 2.872 83 L HA 0.238 4.579 4.340 0.001 0.000 0.245 83 L C 1.277 178.094 176.870 -0.087 0.000 1.211 83 L CA -0.021 54.672 54.840 -0.244 0.000 1.013 83 L CB 0.035 41.731 42.059 -0.604 0.000 1.326 83 L HN 0.114 nan 8.230 nan 0.000 0.525 84 V N -4.436 115.486 119.914 0.013 0.000 3.103 84 V HA 0.697 4.818 4.120 0.001 0.000 0.229 84 V C 0.994 177.153 176.094 0.108 0.000 1.304 84 V CA 0.413 62.762 62.300 0.082 0.000 1.298 84 V CB 0.011 31.870 31.823 0.059 0.000 1.093 84 V HN 0.348 nan 8.190 nan 0.000 0.489 90 A N 1.736 124.628 122.820 0.120 0.000 3.300 90 A HA 0.707 5.028 4.320 0.001 0.000 0.300 90 A C 0.012 177.860 177.584 0.441 0.000 1.099 90 A CA -0.141 52.071 52.037 0.292 0.000 0.846 90 A CB -0.105 19.049 19.000 0.256 0.000 1.255 90 A HN 1.205 nan 8.150 nan 0.000 0.519 91 S N 3.473 119.410 115.700 0.395 0.000 2.544 91 S HA 0.212 4.683 4.470 0.001 0.000 0.290 91 S C -1.478 173.411 174.600 0.481 0.000 1.276 91 S CA -0.088 58.381 58.200 0.448 0.000 1.075 91 S CB 0.452 63.919 63.200 0.445 0.000 0.849 91 S HN 0.608 nan 8.310 nan 0.000 0.494 92 P HA 0.036 nan 4.420 nan 0.000 0.269 92 P C -1.025 176.132 177.300 -0.238 0.000 1.601 92 P CA 0.200 63.202 63.100 -0.164 0.000 0.831 92 P CB -0.412 30.962 31.700 -0.543 0.000 1.688 93 Y N -0.177 120.236 120.300 0.189 0.000 2.331 93 Y HA 0.434 4.985 4.550 0.001 0.000 0.338 93 Y C 1.879 177.926 175.900 0.245 0.000 0.976 93 Y CA -0.644 57.555 58.100 0.165 0.000 1.137 93 Y CB 1.165 39.727 38.460 0.169 0.000 1.172 93 Y HN -0.027 nan 8.280 nan 0.000 0.478 94 A N 1.852 124.827 122.820 0.259 0.000 1.915 94 A HA -0.308 4.013 4.320 0.001 0.000 0.220 94 A C 2.322 180.072 177.584 0.276 0.000 1.198 94 A CA 2.709 54.887 52.037 0.235 0.000 0.647 94 A CB -1.119 17.973 19.000 0.153 0.000 0.825 94 A HN 0.822 nan 8.150 nan 0.000 0.456 95 S N -0.889 114.949 115.700 0.230 0.000 2.440 95 S HA -0.082 4.388 4.470 0.001 0.000 0.238 95 S C 1.409 176.053 174.600 0.073 0.000 1.010 95 S CA 1.501 59.781 58.200 0.134 0.000 0.972 95 S CB -0.430 62.829 63.200 0.098 0.000 0.774 95 S HN 0.237 nan 8.310 nan 0.000 0.501 96 L N -0.102 121.160 121.223 0.065 0.000 2.552 96 L HA 0.271 4.612 4.340 0.001 0.000 0.227 96 L C 1.087 177.643 176.870 -0.523 0.000 1.146 96 L CA 1.027 55.730 54.840 -0.229 0.000 0.858 96 L CB -1.041 40.829 42.059 -0.315 0.000 0.969 96 L HN 0.408 nan 8.230 nan 0.000 0.451 97 Y N -2.306 118.028 120.300 0.058 0.000 2.452 97 Y HA 0.514 5.065 4.550 0.001 0.000 0.262 97 Y C 0.792 176.711 175.900 0.032 0.000 1.089 97 Y CA -0.186 57.939 58.100 0.043 0.000 1.262 97 Y CB -0.068 38.416 38.460 0.040 0.000 1.236 97 Y HN -0.133 nan 8.280 nan 0.000 0.512 109 E N 1.214 121.445 120.200 0.051 0.000 2.299 109 E HA 0.074 4.425 4.350 0.001 0.000 0.193 109 E C 2.033 178.677 176.600 0.073 0.000 0.998 109 E CA 1.422 57.853 56.400 0.052 0.000 0.851 109 E CB -0.734 28.983 29.700 0.028 0.000 0.795 109 E HN 0.731 nan 8.360 nan 0.000 0.492 110 Q N -1.217 118.638 119.800 0.092 0.000 2.282 110 Q HA 0.072 4.413 4.340 0.001 0.000 0.205 110 Q C 0.661 176.700 176.000 0.066 0.000 0.915 110 Q CA 0.585 56.423 55.803 0.058 0.000 0.949 110 Q CB -0.186 28.566 28.738 0.023 0.000 1.035 110 Q HN 0.610 nan 8.270 nan 0.000 0.484 111 H N -0.046 119.028 119.070 0.007 0.000 2.553 111 H HA 0.107 4.664 4.556 0.001 0.000 0.276 111 H C 1.295 176.642 175.328 0.031 0.000 0.979 111 H CA 0.785 56.845 56.048 0.020 0.000 1.268 111 H CB 0.800 30.575 29.762 0.021 0.000 1.450 111 H HN 0.162 nan 8.280 nan 0.000 0.527 112 Q N 0.344 120.223 119.800 0.131 0.000 2.096 112 Q HA 0.016 4.357 4.340 0.001 0.000 0.197 112 Q C 0.613 176.652 176.000 0.066 0.000 0.964 112 Q CA 0.684 56.537 55.803 0.083 0.000 0.838 112 Q CB 0.124 28.898 28.738 0.059 0.000 0.906 112 Q HN 0.518 nan 8.270 nan 0.000 0.444 116 E N 1.206 121.476 120.200 0.116 0.000 2.077 116 E HA -0.015 4.335 4.350 0.001 0.000 0.193 116 E C 1.510 178.201 176.600 0.151 0.000 0.989 116 E CA 1.886 58.366 56.400 0.133 0.000 0.800 116 E CB -0.477 29.290 29.700 0.111 0.000 0.746 116 E HN 0.637 nan 8.360 nan 0.000 0.452 117 F N 0.556 120.521 119.950 0.024 0.000 2.126 117 F HA -0.150 4.378 4.527 0.001 0.000 0.299 117 F C 1.960 177.760 175.800 0.001 0.000 1.096 117 F CA 1.412 59.411 58.000 -0.001 0.000 1.255 117 F CB -0.410 38.574 39.000 -0.027 0.000 0.997 117 F HN 0.089 nan 8.300 nan 0.000 0.479 118 L N -0.447 120.721 121.223 -0.091 0.000 2.017 118 L HA -0.284 4.057 4.340 0.001 0.000 0.208 118 L C 2.656 179.434 176.870 -0.154 0.000 1.073 118 L CA 2.021 56.762 54.840 -0.165 0.000 0.745 118 L CB -0.830 41.238 42.059 0.014 0.000 0.894 118 L HN 0.295 nan 8.230 nan 0.000 0.432 119 H N -0.698 118.301 119.070 -0.118 0.000 2.352 119 H HA -0.235 4.322 4.556 0.001 0.000 0.299 119 H C 2.233 177.484 175.328 -0.127 0.000 1.097 119 H CA 2.114 58.104 56.048 -0.096 0.000 1.311 119 H CB 0.106 29.837 29.762 -0.053 0.000 1.377 119 H HN 0.224 nan 8.280 nan 0.000 0.504 120 Q N 0.005 119.624 119.800 -0.302 0.000 2.020 120 Q HA -0.098 4.243 4.340 0.001 0.000 0.198 120 Q C 2.747 178.537 176.000 -0.351 0.000 0.974 120 Q CA 1.988 57.592 55.803 -0.331 0.000 0.829 120 Q CB -0.232 28.412 28.738 -0.156 0.000 0.894 120 Q HN 0.620 nan 8.270 nan 0.000 0.433 121 S N -0.209 115.199 115.700 -0.487 0.000 2.419 121 S HA -0.153 4.318 4.470 0.001 0.000 0.235 121 S C 1.371 175.790 174.600 -0.301 0.000 1.019 121 S CA 1.783 59.698 58.200 -0.474 0.000 0.982 121 S CB -0.745 61.943 63.200 -0.855 0.000 0.789 121 S HN 0.521 nan 8.310 nan 0.000 0.490 122 K N -0.184 120.050 120.400 -0.277 0.000 3.209 122 K HA -0.139 4.182 4.320 0.001 0.000 0.289 122 K C 0.122 176.635 176.600 -0.145 0.000 1.191 122 K CA 1.312 57.489 56.287 -0.185 0.000 0.851 122 K CB -2.801 29.606 32.500 -0.155 0.000 1.242 122 K HN 0.847 nan 8.250 nan 0.000 0.480 123 L N 1.704 122.820 121.223 -0.178 0.000 2.255 123 L HA 0.459 4.800 4.340 0.001 0.000 0.289 123 L C 0.226 177.051 176.870 -0.075 0.000 1.046 123 L CA -0.184 54.585 54.840 -0.119 0.000 0.816 123 L CB 0.865 42.848 42.059 -0.127 0.000 1.197 123 L HN 0.645 nan 8.230 nan 0.000 0.427 124 Q N 4.671 124.446 119.800 -0.042 0.000 2.365 124 Q HA 0.583 4.924 4.340 0.001 0.000 0.269 124 Q C -0.442 175.559 176.000 0.002 0.000 1.061 124 Q CA -0.979 54.818 55.803 -0.010 0.000 0.816 124 Q CB 2.374 31.112 28.738 -0.000 0.000 1.325 124 Q HN 0.517 nan 8.270 nan 0.000 0.446 125 V N -0.519 119.407 119.914 0.021 0.000 3.083 125 V HA 0.225 4.346 4.120 0.001 0.000 0.306 125 V C 0.080 176.194 176.094 0.033 0.000 1.077 125 V CA -0.791 61.525 62.300 0.026 0.000 1.073 125 V CB 1.255 33.091 31.823 0.022 0.000 1.081 125 V HN 0.990 nan 8.190 nan 0.000 0.474 126 Q N 1.576 121.401 119.800 0.041 0.000 2.337 126 Q HA 0.457 4.798 4.340 0.001 0.000 0.270 126 Q C -0.250 175.767 176.000 0.028 0.000 1.002 126 Q CA 0.295 56.123 55.803 0.042 0.000 0.888 126 Q CB 0.838 29.603 28.738 0.044 0.000 1.222 126 Q HN 1.098 nan 8.270 nan 0.000 0.400 127 S N 2.131 117.834 115.700 0.004 0.000 2.535 127 S HA 0.254 4.724 4.470 0.001 0.000 0.272 127 S C -0.859 173.755 174.600 0.024 0.000 1.149 127 S CA -0.630 57.509 58.200 -0.101 0.000 0.888 127 S CB 0.966 64.124 63.200 -0.069 0.000 1.110 127 S HN 0.850 nan 8.310 nan 0.000 0.463 128 H N 2.512 121.496 119.070 -0.143 0.000 2.551 128 H HA 0.312 4.869 4.556 0.001 0.000 0.271 128 H C -0.215 175.189 175.328 0.128 0.000 0.984 128 H CA -0.202 55.842 56.048 -0.007 0.000 1.164 128 H CB 0.280 30.047 29.762 0.008 0.000 1.437 128 H HN 0.452 nan 8.280 nan 0.000 0.550 129 F N 3.423 123.464 119.950 0.152 0.000 2.518 129 F HA 0.098 4.626 4.527 0.001 0.000 0.359 129 F C -1.486 174.342 175.800 0.048 0.000 1.118 129 F CA -2.524 55.522 58.000 0.076 0.000 1.287 129 F CB 0.480 39.510 39.000 0.050 0.000 1.132 129 F HN 0.057 nan 8.300 nan 0.000 0.587 130 P HA 0.008 nan 4.420 nan 0.000 0.272 130 P C -0.902 176.446 177.300 0.079 0.000 1.223 130 P CA -0.283 62.866 63.100 0.083 0.000 0.784 130 P CB 0.796 32.503 31.700 0.011 0.000 0.923 131 E N 2.880 123.101 120.200 0.036 0.000 2.376 131 E HA 0.055 4.405 4.350 0.001 0.000 0.266 131 E C -1.571 175.043 176.600 0.024 0.000 1.009 131 E CA -1.456 54.963 56.400 0.031 0.000 0.902 131 E CB -0.022 29.679 29.700 0.002 0.000 0.972 131 E HN 0.287 nan 8.360 nan 0.000 0.439 132 P HA -0.209 nan 4.420 nan 0.000 0.216 132 P C 0.340 177.657 177.300 0.028 0.000 1.153 132 P CA 1.740 64.853 63.100 0.021 0.000 0.858 132 P CB 0.202 31.905 31.700 0.005 0.000 0.789 133 A N -1.038 121.788 122.820 0.009 0.000 2.239 133 A HA -0.096 4.225 4.320 0.001 0.000 0.209 133 A C 1.315 178.918 177.584 0.031 0.000 1.171 133 A CA 1.192 53.233 52.037 0.007 0.000 0.768 133 A CB -1.078 17.898 19.000 -0.040 0.000 0.790 133 A HN 0.072 nan 8.150 nan 0.000 0.478 134 D N -1.311 119.097 120.400 0.013 0.000 2.349 134 D HA 0.040 4.681 4.640 0.001 0.000 0.214 134 D C 0.401 176.679 176.300 -0.036 0.000 1.063 134 D CA 0.117 54.084 54.000 -0.056 0.000 0.847 134 D CB -0.091 40.628 40.800 -0.135 0.000 0.933 134 D HN 0.480 nan 8.370 nan 0.000 0.513 135 H N 1.613 120.662 119.070 -0.035 0.000 2.767 135 H HA 0.047 4.603 4.556 0.001 0.000 0.316 135 H C 1.450 176.825 175.328 0.078 0.000 1.059 135 H CA -0.067 55.976 56.048 -0.008 0.000 1.461 135 H CB 0.928 30.685 29.762 -0.008 0.000 1.475 135 H HN 0.052 nan 8.280 nan 0.000 0.531 136 L N 4.362 125.604 121.223 0.032 0.000 2.051 136 L HA -0.287 4.054 4.340 0.001 0.000 0.214 136 L C 2.270 179.295 176.870 0.258 0.000 1.076 136 L CA 1.820 56.763 54.840 0.173 0.000 0.758 136 L CB -0.634 41.418 42.059 -0.012 0.000 0.890 136 L HN 0.780 nan 8.230 nan 0.000 0.433 137 A N -0.676 122.398 122.820 0.423 0.000 1.908 137 A HA -0.112 4.209 4.320 0.001 0.000 0.218 137 A C 1.417 179.142 177.584 0.236 0.000 1.181 137 A CA 1.207 53.444 52.037 0.334 0.000 0.627 137 A CB -0.758 18.442 19.000 0.333 0.000 0.818 137 A HN 0.253 nan 8.150 nan 0.000 0.445 141 A N 0.241 123.156 122.820 0.159 0.000 1.933 141 A HA -0.142 4.179 4.320 0.001 0.000 0.218 141 A C 1.058 178.717 177.584 0.124 0.000 1.175 141 A CA 1.299 53.405 52.037 0.115 0.000 0.628 141 A CB -0.511 18.546 19.000 0.094 0.000 0.814 141 A HN 0.369 nan 8.150 nan 0.000 0.444 145 H N 0.947 119.924 119.070 -0.155 0.000 2.363 145 H HA 0.099 4.656 4.556 0.001 0.000 0.301 145 H C 1.758 176.970 175.328 -0.193 0.000 1.074 145 H CA 1.776 57.698 56.048 -0.209 0.000 1.354 145 H CB 0.004 29.593 29.762 -0.289 0.000 1.397 145 H HN 0.429 nan 8.280 nan 0.000 0.516 146 L N 0.021 121.034 121.223 -0.351 0.000 2.083 146 L HA -0.211 4.130 4.340 0.001 0.000 0.209 146 L C 3.104 179.876 176.870 -0.164 0.000 1.083 146 L CA 0.981 55.627 54.840 -0.324 0.000 0.752 146 L CB -0.601 41.203 42.059 -0.426 0.000 0.899 146 L HN 0.359 nan 8.230 nan 0.000 0.433 147 C N -0.731 118.509 119.300 -0.100 0.000 2.391 147 C HA -0.236 4.224 4.460 0.001 0.000 0.276 147 C C 2.709 177.667 174.990 -0.052 0.000 1.217 147 C CA 0.793 59.788 59.018 -0.038 0.000 1.766 147 C CB -1.066 26.683 27.740 0.014 0.000 2.046 147 C HN 0.663 nan 8.230 nan 0.000 0.475 148 C N -1.763 117.507 119.300 -0.050 0.000 3.038 148 C HA 0.178 4.639 4.460 0.001 0.000 0.279 148 C C 1.372 176.147 174.990 -0.358 0.000 1.276 148 C CA 0.116 59.046 59.018 -0.148 0.000 1.697 148 C CB -1.519 26.137 27.740 -0.140 0.000 2.032 148 C HN 0.714 nan 8.230 nan 0.000 0.636 149 H N 0.131 119.024 119.070 -0.295 0.000 2.916 149 H HA 0.235 4.791 4.556 0.001 0.000 0.262 149 H C 0.609 175.831 175.328 -0.176 0.000 1.178 149 H CA 0.338 56.216 56.048 -0.282 0.000 1.090 149 H CB 0.256 29.698 29.762 -0.535 0.000 1.657 149 H HN 0.424 nan 8.280 nan 0.000 0.601 150 S N -0.765 114.899 115.700 -0.059 0.000 2.607 150 S HA 0.406 4.877 4.470 0.001 0.000 0.273 150 S C -0.596 173.986 174.600 -0.030 0.000 1.148 150 S CA -1.225 56.955 58.200 -0.032 0.000 0.833 150 S CB 2.636 65.813 63.200 -0.040 0.000 1.130 150 S HN -0.006 nan 8.310 nan 0.000 0.470 151 E N 1.167 121.362 120.200 -0.009 0.000 2.408 151 E HA 0.191 4.541 4.350 0.001 0.000 0.259 151 E C 0.548 177.148 176.600 -0.001 0.000 1.110 151 E CA -0.331 56.066 56.400 -0.005 0.000 0.929 151 E CB 0.336 30.040 29.700 0.007 0.000 0.971 151 E HN 0.598 nan 8.360 nan 0.000 0.438 152 N N 0.833 119.532 118.700 -0.002 0.000 2.149 152 N HA -0.166 4.574 4.740 0.001 0.000 0.188 152 N C 1.737 177.258 175.510 0.019 0.000 1.019 152 N CA 1.558 54.610 53.050 0.003 0.000 0.857 152 N CB -0.299 38.186 38.487 -0.003 0.000 0.997 152 N HN 0.480 nan 8.380 nan 0.000 0.426 153 S N -0.074 115.639 115.700 0.022 0.000 2.382 153 S HA -0.078 4.392 4.470 0.001 0.000 0.228 153 S C 2.172 176.806 174.600 0.056 0.000 1.027 153 S CA 1.157 59.377 58.200 0.034 0.000 0.991 153 S CB -0.762 62.456 63.200 0.030 0.000 0.823 153 S HN 0.056 nan 8.310 nan 0.000 0.469 154 V N 2.265 122.212 119.914 0.055 0.000 2.358 154 V HA -0.185 3.936 4.120 0.001 0.000 0.246 154 V C 2.899 179.060 176.094 0.111 0.000 1.047 154 V CA 2.035 64.385 62.300 0.083 0.000 1.035 154 V CB -1.056 30.803 31.823 0.059 0.000 0.658 154 V HN 0.515 nan 8.190 nan 0.000 0.452 155 Q N -0.508 119.332 119.800 0.067 0.000 2.020 155 Q HA -0.236 4.105 4.340 0.001 0.000 0.202 155 Q C 2.296 178.383 176.000 0.145 0.000 0.982 155 Q CA 1.967 57.822 55.803 0.086 0.000 0.838 155 Q CB -0.419 28.340 28.738 0.034 0.000 0.899 155 Q HN 0.523 nan 8.270 nan 0.000 0.423 156 L N 0.390 121.668 121.223 0.091 0.000 1.989 156 L HA -0.201 4.140 4.340 0.001 0.000 0.211 156 L C 2.355 179.284 176.870 0.098 0.000 1.071 156 L CA 2.146 57.031 54.840 0.075 0.000 0.749 156 L CB -1.038 41.045 42.059 0.039 0.000 0.890 156 L HN 0.111 nan 8.230 nan 0.000 0.431 157 S N -1.234 114.531 115.700 0.109 0.000 2.365 157 S HA -0.297 4.174 4.470 0.001 0.000 0.225 157 S C 2.049 176.735 174.600 0.143 0.000 1.039 157 S CA 1.814 60.080 58.200 0.110 0.000 1.033 157 S CB -0.756 62.513 63.200 0.116 0.000 0.887 157 S HN 0.571 nan 8.310 nan 0.000 0.447 158 F N 1.703 121.702 119.950 0.082 0.000 2.134 158 F HA -0.001 4.527 4.527 0.002 0.000 0.299 158 F C 1.837 177.706 175.800 0.115 0.000 1.097 158 F CA 1.401 59.473 58.000 0.120 0.000 1.264 158 F CB -0.234 38.856 39.000 0.150 0.000 1.001 158 F HN 0.192 nan 8.300 nan 0.000 0.479 159 L N -0.161 121.150 121.223 0.146 0.000 2.027 159 L HA -0.233 4.108 4.340 0.001 0.000 0.206 159 L C 2.492 179.336 176.870 -0.044 0.000 1.074 159 L CA 1.538 56.407 54.840 0.048 0.000 0.745 159 L CB -0.894 41.225 42.059 0.099 0.000 0.898 159 L HN 0.224 nan 8.230 nan 0.000 0.433 160 Q N -0.851 118.941 119.800 -0.013 0.000 2.079 160 Q HA -0.146 4.194 4.340 0.001 0.000 0.200 160 Q C 2.166 178.148 176.000 -0.030 0.000 0.974 160 Q CA 1.925 57.719 55.803 -0.015 0.000 0.840 160 Q CB -0.237 28.505 28.738 0.006 0.000 0.898 160 Q HN 0.459 nan 8.270 nan 0.000 0.430 161 T N -0.058 114.463 114.554 -0.054 0.000 2.770 161 T HA -0.085 4.266 4.350 0.001 0.000 0.258 161 T C 1.938 176.582 174.700 -0.093 0.000 1.039 161 T CA 1.136 63.203 62.100 -0.056 0.000 1.143 161 T CB -0.100 68.748 68.868 -0.034 0.000 0.866 161 T HN 0.345 nan 8.240 nan 0.000 0.428 162 C N 0.474 119.607 119.300 -0.278 0.000 2.735 162 C HA 0.366 4.826 4.460 0.001 0.000 0.271 162 C C 2.483 177.474 174.990 0.002 0.000 1.281 162 C CA -0.475 58.389 59.018 -0.257 0.000 1.719 162 C CB -0.474 26.877 27.740 -0.650 0.000 2.024 162 C HN 0.327 nan 8.230 nan 0.000 0.566 163 V N 0.719 120.563 119.914 -0.116 0.000 2.939 163 V HA 0.079 4.200 4.120 0.001 0.000 0.228 163 V C 2.072 178.051 176.094 -0.190 0.000 1.162 163 V CA 1.310 63.557 62.300 -0.088 0.000 1.222 163 V CB -0.971 30.816 31.823 -0.060 0.000 1.053 163 V HN 0.280 nan 8.190 nan 0.000 0.504 164 N N 1.538 120.176 118.700 -0.104 0.000 2.430 164 N HA -0.167 4.574 4.740 0.001 0.000 0.186 164 N C 1.783 177.270 175.510 -0.039 0.000 1.032 164 N CA 1.526 54.526 53.050 -0.084 0.000 0.893 164 N CB -0.137 38.325 38.487 -0.043 0.000 0.957 164 N HN 0.579 nan 8.380 nan 0.000 0.442 165 S N -1.176 114.545 115.700 0.034 0.000 2.522 165 S HA -0.037 4.434 4.470 0.001 0.000 0.227 165 S C 1.301 176.031 174.600 0.217 0.000 0.986 165 S CA 0.685 58.952 58.200 0.112 0.000 0.929 165 S CB -0.544 62.732 63.200 0.127 0.000 0.769 165 S HN 0.648 nan 8.310 nan 0.000 0.529 166 W N -0.381 120.914 121.300 -0.008 0.000 1.857 166 W HA 0.419 5.079 4.660 0.001 0.000 0.244 166 W C 0.676 177.236 176.519 0.068 0.000 0.859 166 W CA -0.440 56.914 57.345 0.016 0.000 1.112 166 W CB -0.492 28.961 29.460 -0.012 0.000 0.967 166 W HN 0.143 nan 8.180 nan 0.000 0.524 167 L N 2.348 123.237 121.223 -0.555 0.000 2.013 167 L HA -0.214 4.127 4.340 0.001 0.000 0.212 167 L C 2.930 179.751 176.870 -0.082 0.000 1.073 167 L CA 2.689 57.246 54.840 -0.470 0.000 0.753 167 L CB -1.011 40.810 42.059 -0.396 0.000 0.890 167 L HN 0.031 nan 8.230 nan 0.000 0.432 168 A N 0.171 122.967 122.820 -0.040 0.000 1.903 168 A HA -0.290 4.030 4.320 0.001 0.000 0.219 168 A C 2.285 179.909 177.584 0.066 0.000 1.191 168 A CA 2.219 54.262 52.037 0.010 0.000 0.638 168 A CB -0.449 18.560 19.000 0.014 0.000 0.823 168 A HN 0.391 nan 8.150 nan 0.000 0.451 169 K N -1.590 118.891 120.400 0.135 0.000 2.026 169 K HA -0.098 4.222 4.320 0.001 0.000 0.208 169 K C 1.887 178.639 176.600 0.254 0.000 1.048 169 K CA 1.572 57.972 56.287 0.188 0.000 0.929 169 K CB -0.408 32.228 32.500 0.227 0.000 0.713 169 K HN 0.563 nan 8.250 nan 0.000 0.439 170 F N 1.923 121.964 119.950 0.152 0.000 2.065 170 F HA -0.266 4.262 4.527 0.001 0.000 0.298 170 F C 2.026 177.880 175.800 0.091 0.000 1.112 170 F CA 1.351 59.448 58.000 0.161 0.000 1.212 170 F CB -0.100 38.966 39.000 0.110 0.000 0.975 170 F HN -0.082 nan 8.300 nan 0.000 0.476 171 I N 0.727 121.230 120.570 -0.112 0.000 2.163 171 I HA -0.394 3.777 4.170 0.001 0.000 0.243 171 I C 2.487 178.520 176.117 -0.141 0.000 1.085 171 I CA 1.678 62.841 61.300 -0.228 0.000 1.347 171 I CB -0.791 37.145 38.000 -0.107 0.000 1.044 171 I HN 0.360 nan 8.210 nan 0.000 0.408 172 N N 0.505 119.186 118.700 -0.032 0.000 2.061 172 N HA -0.299 4.442 4.740 0.001 0.000 0.193 172 N C 2.022 177.524 175.510 -0.014 0.000 1.030 172 N CA 1.801 54.847 53.050 -0.008 0.000 0.856 172 N CB -0.348 38.164 38.487 0.042 0.000 1.023 172 N HN 0.453 nan 8.380 nan 0.000 0.424 173 H N -0.067 118.981 119.070 -0.037 0.000 2.495 173 H HA -0.047 4.510 4.556 0.001 0.000 0.287 173 H C 1.858 177.136 175.328 -0.083 0.000 1.033 173 H CA 0.530 56.563 56.048 -0.024 0.000 1.307 173 H CB 0.231 30.019 29.762 0.044 0.000 1.401 173 H HN 0.188 nan 8.280 nan 0.000 0.555 174 L N 1.184 122.326 121.223 -0.135 0.000 2.156 174 L HA -0.091 4.250 4.340 0.001 0.000 0.208 174 L C 2.501 179.284 176.870 -0.145 0.000 1.095 174 L CA 1.908 56.618 54.840 -0.216 0.000 0.770 174 L CB -0.785 40.982 42.059 -0.486 0.000 0.914 174 L HN 0.289 nan 8.230 nan 0.000 0.439 175 T N -4.050 110.422 114.554 -0.136 0.000 3.160 175 T HA -0.084 4.267 4.350 0.001 0.000 0.257 175 T C 1.375 176.016 174.700 -0.100 0.000 1.147 175 T CA 0.806 62.847 62.100 -0.099 0.000 1.064 175 T CB -0.219 68.600 68.868 -0.082 0.000 0.949 175 T HN 0.526 nan 8.240 nan 0.000 0.526 176 Q N -1.066 118.644 119.800 -0.150 0.000 2.217 176 Q HA 0.300 4.641 4.340 0.001 0.000 0.217 176 Q C 1.104 177.022 176.000 -0.138 0.000 0.844 176 Q CA -0.150 55.554 55.803 -0.165 0.000 0.957 176 Q CB 0.517 29.093 28.738 -0.269 0.000 1.127 176 Q HN 0.601 nan 8.270 nan 0.000 0.503 177 C N -0.408 118.832 119.300 -0.100 0.000 3.449 177 C HA 0.212 4.673 4.460 0.001 0.000 0.404 177 C C 0.751 175.740 174.990 -0.001 0.000 1.383 177 C CA -0.465 58.530 59.018 -0.040 0.000 1.936 177 C CB -0.103 27.634 27.740 -0.004 0.000 2.738 177 C HN 0.330 nan 8.230 nan 0.000 0.663 178 N N 1.570 120.270 118.700 -0.000 0.000 2.558 178 N HA 0.355 5.096 4.740 0.001 0.000 0.233 178 N C 0.864 176.393 175.510 0.032 0.000 1.038 178 N CA 0.248 53.324 53.050 0.044 0.000 0.934 178 N CB 0.830 39.360 38.487 0.073 0.000 1.175 178 N HN 0.413 nan 8.380 nan 0.000 0.512 179 K N 2.681 123.101 120.400 0.034 0.000 2.026 179 K HA -0.161 4.160 4.320 0.001 0.000 0.208 179 K C 1.594 178.213 176.600 0.032 0.000 1.048 179 K CA 1.957 58.257 56.287 0.023 0.000 0.929 179 K CB -1.046 31.466 32.500 0.021 0.000 0.713 179 K HN 0.667 nan 8.250 nan 0.000 0.439 180 N N -0.932 117.800 118.700 0.053 0.000 2.084 180 N HA 0.075 4.816 4.740 0.001 0.000 0.190 180 N C 1.546 177.094 175.510 0.063 0.000 1.030 180 N CA 1.981 55.066 53.050 0.057 0.000 0.849 180 N CB -0.044 38.488 38.487 0.075 0.000 1.012 180 N HN 0.744 nan 8.380 nan 0.000 0.423 181 G N -1.233 107.614 108.800 0.078 0.000 2.176 181 G HA2 -0.313 3.648 3.960 0.001 0.000 0.232 181 G HA3 -0.313 3.648 3.960 0.001 0.000 0.232 181 G C 0.704 175.632 174.900 0.047 0.000 0.986 181 G CA 0.229 45.358 45.100 0.048 0.000 0.643 181 G HN 0.330 nan 8.290 nan 0.000 0.522 182 F N 0.986 120.882 119.950 -0.090 0.000 2.075 182 F HA 0.075 4.603 4.527 0.001 0.000 0.297 182 F C 2.385 178.025 175.800 -0.266 0.000 1.113 182 F CA 2.257 60.124 58.000 -0.221 0.000 1.218 182 F CB -0.263 38.516 39.000 -0.370 0.000 0.984 182 F HN 0.181 nan 8.300 nan 0.000 0.472 183 Y N 0.019 120.308 120.300 -0.018 0.000 2.439 183 Y HA -0.094 4.457 4.550 0.001 0.000 0.292 183 Y C 2.704 178.502 175.900 -0.171 0.000 1.130 183 Y CA 1.256 59.279 58.100 -0.129 0.000 1.254 183 Y CB -0.979 37.510 38.460 0.048 0.000 1.000 183 Y HN 0.035 nan 8.280 nan 0.000 0.554 184 S N -0.376 115.306 115.700 -0.031 0.000 2.387 184 S HA -0.134 4.336 4.470 0.001 0.000 0.226 184 S C 2.328 176.853 174.600 -0.125 0.000 1.026 184 S CA 0.884 59.028 58.200 -0.093 0.000 0.972 184 S CB -0.420 62.739 63.200 -0.069 0.000 0.814 184 S HN 0.511 nan 8.310 nan 0.000 0.477 185 A N 1.149 123.868 122.820 -0.168 0.000 1.929 185 A HA 0.015 4.336 4.320 0.001 0.000 0.216 185 A C 2.287 179.740 177.584 -0.218 0.000 1.176 185 A CA 1.153 53.081 52.037 -0.182 0.000 0.628 185 A CB -0.779 18.102 19.000 -0.200 0.000 0.816 185 A HN 0.328 nan 8.150 nan 0.000 0.444 186 V N 0.065 119.782 119.914 -0.330 0.000 2.295 186 V HA -0.268 3.853 4.120 0.001 0.000 0.246 186 V C 3.065 179.102 176.094 -0.094 0.000 1.049 186 V CA 1.986 64.130 62.300 -0.259 0.000 1.024 186 V CB -1.336 30.311 31.823 -0.295 0.000 0.648 186 V HN 0.601 nan 8.190 nan 0.000 0.447 187 A N -0.152 122.635 122.820 -0.055 0.000 1.908 187 A HA -0.246 4.075 4.320 0.001 0.000 0.218 187 A C 2.406 179.971 177.584 -0.032 0.000 1.181 187 A CA 2.616 54.648 52.037 -0.008 0.000 0.627 187 A CB -1.083 17.859 19.000 -0.097 0.000 0.818 187 A HN 0.510 nan 8.150 nan 0.000 0.445 188 T N 0.078 114.594 114.554 -0.062 0.000 2.720 188 T HA -0.156 4.195 4.350 0.001 0.000 0.268 188 T C 1.834 176.525 174.700 -0.015 0.000 1.037 188 T CA 1.592 63.665 62.100 -0.045 0.000 1.144 188 T CB -0.379 68.456 68.868 -0.055 0.000 0.864 188 T HN 0.343 nan 8.240 nan 0.000 0.444 189 L N 1.119 122.329 121.223 -0.022 0.000 2.056 189 L HA -0.040 4.300 4.340 0.001 0.000 0.207 189 L C 2.442 179.360 176.870 0.081 0.000 1.078 189 L CA 1.847 56.697 54.840 0.018 0.000 0.749 189 L CB -1.330 40.712 42.059 -0.028 0.000 0.901 189 L HN 0.162 nan 8.230 nan 0.000 0.433 190 T N 0.238 114.822 114.554 0.050 0.000 2.684 190 T HA -0.209 4.142 4.350 0.001 0.000 0.267 190 T C 1.947 176.721 174.700 0.124 0.000 1.036 190 T CA 1.785 63.943 62.100 0.096 0.000 1.148 190 T CB -0.398 68.502 68.868 0.053 0.000 0.863 190 T HN 0.313 nan 8.240 nan 0.000 0.436 191 L N 0.618 121.870 121.223 0.048 0.000 2.017 191 L HA -0.096 4.245 4.340 0.001 0.000 0.208 191 L C 2.842 179.735 176.870 0.039 0.000 1.073 191 L CA 1.759 56.609 54.840 0.016 0.000 0.745 191 L CB -0.851 41.195 42.059 -0.021 0.000 0.894 191 L HN 0.296 nan 8.230 nan 0.000 0.432 192 A N -0.299 122.555 122.820 0.056 0.000 1.902 192 A HA -0.293 4.027 4.320 0.001 0.000 0.217 192 A C 2.164 179.796 177.584 0.080 0.000 1.181 192 A CA 1.642 53.711 52.037 0.052 0.000 0.623 192 A CB -1.191 17.844 19.000 0.058 0.000 0.818 192 A HN 0.777 nan 8.150 nan 0.000 0.443 193 W N 0.765 122.053 121.300 -0.020 0.000 2.358 193 W HA -0.155 4.506 4.660 0.001 0.000 0.303 193 W C 1.732 178.249 176.519 -0.004 0.000 1.208 193 W CA 2.080 59.419 57.345 -0.010 0.000 1.274 193 W CB -0.383 29.073 29.460 -0.006 0.000 1.138 193 W HN 0.194 nan 8.180 nan 0.000 0.515 194 V N 2.068 122.020 119.914 0.063 0.000 2.343 194 V HA -0.320 3.801 4.120 0.001 0.000 0.247 194 V C 2.661 178.691 176.094 -0.107 0.000 1.051 194 V CA 2.087 64.373 62.300 -0.024 0.000 1.036 194 V CB -0.787 31.062 31.823 0.044 0.000 0.654 194 V HN 0.005 nan 8.190 nan 0.000 0.451 195 K N -0.169 120.183 120.400 -0.080 0.000 2.026 195 K HA -0.230 4.091 4.320 0.001 0.000 0.208 195 K C 2.145 178.669 176.600 -0.128 0.000 1.048 195 K CA 1.690 57.928 56.287 -0.082 0.000 0.929 195 K CB -0.485 31.983 32.500 -0.053 0.000 0.713 195 K HN 0.528 nan 8.250 nan 0.000 0.439 196 Q N 0.776 120.469 119.800 -0.179 0.000 2.124 196 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 196 Q C 1.612 177.435 176.000 -0.295 0.000 0.977 196 Q CA 1.704 57.373 55.803 -0.223 0.000 0.850 196 Q CB -0.028 28.557 28.738 -0.255 0.000 0.901 196 Q HN 0.183 nan 8.270 nan 0.000 0.429 197 D N -0.200 119.950 120.400 -0.417 0.000 2.144 197 D HA -0.107 4.534 4.640 0.001 0.000 0.200 197 D C 1.608 177.795 176.300 -0.187 0.000 0.978 197 D CA 0.874 54.647 54.000 -0.379 0.000 0.833 197 D CB -0.013 40.513 40.800 -0.456 0.000 0.961 197 D HN 0.307 nan 8.370 nan 0.000 0.470 198 I N 0.255 120.742 120.570 -0.138 0.000 2.286 198 I HA -0.229 3.942 4.170 0.001 0.000 0.248 198 I C 2.249 178.323 176.117 -0.071 0.000 1.115 198 I CA 0.999 62.255 61.300 -0.075 0.000 1.392 198 I CB -0.182 37.786 38.000 -0.053 0.000 1.065 198 I HN 0.013 nan 8.210 nan 0.000 0.418 199 A N -0.359 122.408 122.820 -0.089 0.000 2.066 199 A HA -0.212 4.109 4.320 0.001 0.000 0.218 199 A C 2.169 179.710 177.584 -0.072 0.000 1.157 199 A CA 1.297 53.291 52.037 -0.072 0.000 0.670 199 A CB -0.321 18.634 19.000 -0.074 0.000 0.804 199 A HN 0.382 nan 8.150 nan 0.000 0.453 200 Q N -0.650 119.094 119.800 -0.094 0.000 2.250 200 Q HA 0.196 4.537 4.340 0.001 0.000 0.200 200 Q C 1.772 177.737 176.000 -0.059 0.000 0.941 200 Q CA 0.820 56.574 55.803 -0.083 0.000 0.872 200 Q CB -0.196 28.475 28.738 -0.113 0.000 0.965 200 Q HN 0.648 nan 8.270 nan 0.000 0.480 201 L N -0.058 121.131 121.223 -0.057 0.000 2.131 201 L HA -0.075 4.266 4.340 0.001 0.000 0.206 201 L C 2.032 178.888 176.870 -0.022 0.000 1.087 201 L CA 0.894 55.714 54.840 -0.033 0.000 0.767 201 L CB -0.274 41.770 42.059 -0.024 0.000 0.917 201 L HN 0.244 nan 8.230 nan 0.000 0.441 202 E N 0.458 120.643 120.200 -0.025 0.000 2.033 202 E HA -0.225 4.125 4.350 0.001 0.000 0.199 202 E C -0.586 176.005 176.600 -0.014 0.000 1.011 202 E CA 1.722 58.112 56.400 -0.017 0.000 0.815 202 E CB -1.072 28.616 29.700 -0.019 0.000 0.755 202 E HN 0.453 nan 8.360 nan 0.000 0.451 203 P HA -0.171 nan 4.420 nan 0.000 0.216 203 P C 1.249 178.541 177.300 -0.013 0.000 1.153 203 P CA 1.747 64.838 63.100 -0.016 0.000 0.848 203 P CB 0.002 31.691 31.700 -0.019 0.000 0.787 204 A N 0.291 123.102 122.820 -0.015 0.000 1.865 204 A HA -0.159 4.162 4.320 0.001 0.000 0.217 204 A C 2.545 180.125 177.584 -0.007 0.000 1.191 204 A CA 2.364 54.394 52.037 -0.013 0.000 0.623 204 A CB -1.739 17.251 19.000 -0.016 0.000 0.826 204 A HN 0.070 nan 8.150 nan 0.000 0.444 205 V N -0.221 119.690 119.914 -0.005 0.000 2.407 205 V HA -0.235 3.886 4.120 0.001 0.000 0.248 205 V C 3.024 179.119 176.094 0.001 0.000 1.055 205 V CA 1.939 64.240 62.300 0.001 0.000 1.049 205 V CB -1.214 30.613 31.823 0.006 0.000 0.662 205 V HN 0.640 nan 8.190 nan 0.000 0.455 206 A N 0.075 122.894 122.820 -0.002 0.000 1.930 206 A HA -0.131 4.189 4.320 0.001 0.000 0.217 206 A C 2.125 179.708 177.584 -0.002 0.000 1.175 206 A CA 1.481 53.517 52.037 -0.002 0.000 0.627 206 A CB -0.424 18.574 19.000 -0.004 0.000 0.815 206 A HN 0.406 nan 8.150 nan 0.000 0.443 207 I N 0.288 120.856 120.570 -0.004 0.000 2.208 207 I HA -0.242 3.928 4.170 0.001 0.000 0.245 207 I C 2.341 178.457 176.117 -0.002 0.000 1.097 207 I CA 1.358 62.656 61.300 -0.004 0.000 1.363 207 I CB -1.201 36.795 38.000 -0.006 0.000 1.051 207 I HN 0.322 nan 8.210 nan 0.000 0.413 208 I N 0.238 120.808 120.570 -0.001 0.000 2.493 208 I HA -0.219 3.952 4.170 0.001 0.000 0.254 208 I C 2.362 178.480 176.117 0.002 0.000 1.160 208 I CA 0.951 62.251 61.300 0.001 0.000 1.445 208 I CB -0.275 37.726 38.000 0.002 0.000 1.086 208 I HN 0.127 nan 8.210 nan 0.000 0.433 209 S N 0.625 116.327 115.700 0.003 0.000 2.425 209 S HA 0.093 4.564 4.470 0.001 0.000 0.225 209 S C 1.924 176.526 174.600 0.003 0.000 1.024 209 S CA 0.656 58.858 58.200 0.004 0.000 0.951 209 S CB -0.014 63.189 63.200 0.005 0.000 0.796 209 S HN 0.344 nan 8.310 nan 0.000 0.498 210 L N 0.934 122.157 121.223 0.001 0.000 2.217 210 L HA 0.011 4.352 4.340 0.001 0.000 0.211 210 L C 2.510 179.380 176.870 0.000 0.000 1.107 210 L CA 1.025 55.865 54.840 0.000 0.000 0.783 210 L CB -0.259 41.799 42.059 -0.001 0.000 0.919 210 L HN 0.248 nan 8.230 nan 0.000 0.442 211 E N -0.146 120.054 120.200 0.000 0.000 2.102 211 E HA -0.124 4.227 4.350 0.001 0.000 0.190 211 E C 2.155 178.756 176.600 0.001 0.000 0.971 211 E CA 1.223 57.624 56.400 0.000 0.000 0.821 211 E CB -0.073 29.627 29.700 -0.001 0.000 0.777 211 E HN 0.541 nan 8.360 nan 0.000 0.460 212 H N -2.443 116.628 119.070 0.002 0.000 2.547 212 H HA 0.267 4.824 4.556 0.001 0.000 0.274 212 H C 1.549 176.879 175.328 0.004 0.000 1.024 212 H CA 1.365 57.415 56.048 0.003 0.000 1.155 212 H CB -1.243 28.522 29.762 0.005 0.000 1.344 212 H HN 0.551 nan 8.280 nan 0.000 0.598 213 H N -2.966 116.106 119.070 0.003 0.000 2.800 213 H HA 0.413 4.970 4.556 0.001 0.000 0.257 213 H C 1.395 176.724 175.328 0.002 0.000 0.967 213 H CA 1.382 57.432 56.048 0.003 0.000 1.192 213 H CB -0.593 29.171 29.762 0.003 0.000 1.441 213 H HN 1.174 nan 8.280 nan 0.000 0.461 214 H N 0.000 119.071 119.070 0.002 0.000 2.539 214 H HA 0.000 4.557 4.556 0.001 0.000 0.296 214 H CA 0.000 56.049 56.048 0.001 0.000 1.023 214 H CB 0.000 29.762 29.762 0.001 0.000 1.292 214 H HN 0.000 nan 8.280 nan 0.000 0.496