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 2zjb_1_A DATA FIRST_RESID 83 DATA SEQUENCE PGFLTAFEYS EKRKMVFHIT TGSQEFDKLL GGGIESMAIT EAFGEFRTGK DATA SEQUENCE TQLSHTLCVT AQLPGAGGYP GGKIIFIDTE NTFRPDRLRD IADRFNVDHD DATA SEQUENCE AVLDNVLYAR AYTSEHQVEL LDYVAAKFHE EAGIFKLLII DSIMALFRVD DATA SEQUENCE FSGRGELAER QQKLAQMLSR LQKISEEYNV AVFVTNQMXX XXXXXXXXXX DATA SEQUENCE XXXXXXXGHI LAHASTTRIS LRKGRGELRI AKIYDSPEMP ENEATFAITA DATA SEQUENCE GGIGDAKE 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 83 P HA 0.000 nan 4.420 nan 0.000 0.216 83 P C 0.000 177.112 177.300 -0.314 0.000 1.155 83 P CA 0.000 62.928 63.100 -0.287 0.000 0.800 83 P CB 0.000 31.422 31.700 -0.463 0.000 0.726 84 G N -0.423 108.102 108.800 -0.458 0.000 2.653 84 G HA2 0.324 4.285 3.960 0.000 0.000 0.212 84 G HA3 0.324 4.285 3.960 0.000 0.000 0.212 84 G C 0.028 174.860 174.900 -0.115 0.000 1.138 84 G CA 0.807 45.751 45.100 -0.259 0.000 0.782 84 G HN 0.406 nan 8.290 nan 0.000 0.535 85 F N -1.957 118.001 119.950 0.013 0.000 2.678 85 F HA 0.654 5.181 4.527 0.000 0.000 0.308 85 F C -0.422 175.390 175.800 0.020 0.000 1.118 85 F CA -2.581 55.425 58.000 0.011 0.000 0.959 85 F CB 0.547 39.543 39.000 -0.007 0.000 1.305 85 F HN 0.021 nan 8.300 nan 0.000 0.443 86 L N 0.182 121.587 121.223 0.303 0.000 2.770 86 L HA 0.921 5.261 4.340 0.000 0.000 0.229 86 L C 0.417 177.419 176.870 0.220 0.000 1.173 86 L CA -0.469 54.502 54.840 0.218 0.000 0.871 86 L CB 0.919 43.079 42.059 0.168 0.000 1.682 86 L HN 0.963 nan 8.230 nan 0.000 0.523 87 T N -3.303 111.357 114.554 0.177 0.000 2.849 87 T HA 0.585 4.935 4.350 0.000 0.000 0.276 87 T C 0.891 175.687 174.700 0.160 0.000 0.971 87 T CA -0.143 62.054 62.100 0.161 0.000 0.949 87 T CB 1.372 70.347 68.868 0.177 0.000 1.093 87 T HN 0.794 nan 8.240 nan 0.000 0.545 88 A N 0.362 123.275 122.820 0.154 0.000 1.855 88 A HA 0.153 4.473 4.320 0.000 0.000 0.213 88 A C 1.983 179.706 177.584 0.232 0.000 1.195 88 A CA 1.060 53.196 52.037 0.165 0.000 0.610 88 A CB -1.298 17.776 19.000 0.124 0.000 0.837 88 A HN 0.842 nan 8.150 nan 0.000 0.444 89 F N 1.337 121.338 119.950 0.085 0.000 2.025 89 F HA -0.229 4.298 4.527 0.000 0.000 0.297 89 F C 2.240 178.090 175.800 0.084 0.000 1.132 89 F CA 2.393 60.435 58.000 0.071 0.000 1.191 89 F CB -0.676 38.354 39.000 0.049 0.000 0.963 89 F HN 0.380 nan 8.300 nan 0.000 0.481 90 E N -1.256 118.996 120.200 0.087 0.000 2.208 90 E HA -0.339 4.012 4.350 0.000 0.000 0.202 90 E C 2.065 178.654 176.600 -0.019 0.000 1.014 90 E CA 1.964 58.349 56.400 -0.025 0.000 0.819 90 E CB -0.697 29.069 29.700 0.110 0.000 0.735 90 E HN 0.651 nan 8.360 nan 0.000 0.469 91 Y N 0.898 121.164 120.300 -0.057 0.000 2.176 91 Y HA -0.108 4.442 4.550 0.000 0.000 0.291 91 Y C 2.676 178.522 175.900 -0.090 0.000 1.122 91 Y CA 1.498 59.569 58.100 -0.048 0.000 1.128 91 Y CB -0.400 38.054 38.460 -0.011 0.000 1.005 91 Y HN -0.139 nan 8.280 nan 0.000 0.509 92 S N 0.001 115.679 115.700 -0.037 0.000 2.465 92 S HA -0.176 4.294 4.470 0.000 0.000 0.241 92 S C 1.901 176.337 174.600 -0.274 0.000 1.000 92 S CA 1.201 59.315 58.200 -0.144 0.000 0.964 92 S CB -0.398 62.782 63.200 -0.033 0.000 0.763 92 S HN 0.526 nan 8.310 nan 0.000 0.512 93 E N 0.789 120.772 120.200 -0.361 0.000 2.046 93 E HA -0.070 4.280 4.350 0.000 0.000 0.190 93 E C 2.077 178.525 176.600 -0.253 0.000 0.982 93 E CA 0.967 57.148 56.400 -0.366 0.000 0.800 93 E CB -0.167 29.299 29.700 -0.390 0.000 0.756 93 E HN 0.288 nan 8.360 nan 0.000 0.449 94 K N 0.803 121.041 120.400 -0.270 0.000 1.985 94 K HA -0.043 4.277 4.320 0.000 0.000 0.210 94 K C 2.025 178.463 176.600 -0.270 0.000 1.047 94 K CA 0.954 57.089 56.287 -0.254 0.000 0.932 94 K CB -0.406 31.919 32.500 -0.292 0.000 0.716 94 K HN -0.038 nan 8.250 nan 0.000 0.439 95 R N 0.947 121.201 120.500 -0.411 0.000 2.294 95 R HA -0.149 4.191 4.340 0.000 0.000 0.250 95 R C 1.166 177.380 176.300 -0.143 0.000 1.181 95 R CA 0.959 56.882 56.100 -0.297 0.000 1.016 95 R CB -0.135 29.976 30.300 -0.315 0.000 0.869 95 R HN 0.125 nan 8.270 nan 0.000 0.476 96 K N -0.049 120.277 120.400 -0.124 0.000 2.574 96 K HA -0.038 4.282 4.320 0.000 0.000 0.193 96 K C 1.179 177.774 176.600 -0.009 0.000 1.035 96 K CA 0.589 56.841 56.287 -0.057 0.000 0.982 96 K CB 0.226 32.686 32.500 -0.066 0.000 0.795 96 K HN 0.190 nan 8.250 nan 0.000 0.491 97 M N -0.219 119.378 119.600 -0.005 0.000 2.333 97 M HA 0.096 4.576 4.480 0.000 0.000 0.257 97 M C 0.355 176.774 176.300 0.198 0.000 1.078 97 M CA -0.140 55.212 55.300 0.087 0.000 1.005 97 M CB -0.276 32.362 32.600 0.063 0.000 1.444 97 M HN -0.356 nan 8.290 nan 0.000 0.496 98 V N 4.189 124.135 119.914 0.054 0.000 2.425 98 V HA 0.050 4.170 4.120 0.000 0.000 0.276 98 V C -0.037 176.083 176.094 0.044 0.000 1.017 98 V CA 0.053 62.314 62.300 -0.064 0.000 1.062 98 V CB -1.487 30.264 31.823 -0.121 0.000 0.997 98 V HN 0.303 nan 8.190 nan 0.000 0.476 99 F N 2.735 122.621 119.950 -0.106 0.000 2.594 99 F HA 0.741 5.268 4.527 0.000 0.000 0.335 99 F C -0.020 175.686 175.800 -0.158 0.000 1.058 99 F CA -1.147 56.833 58.000 -0.033 0.000 0.981 99 F CB 1.379 40.286 39.000 -0.154 0.000 1.289 99 F HN 0.373 nan 8.300 nan 0.000 0.490 100 H N 1.312 120.308 119.070 -0.123 0.000 2.529 100 H HA 0.506 5.062 4.556 0.000 0.000 0.348 100 H C -0.964 174.230 175.328 -0.223 0.000 1.079 100 H CA -0.811 55.099 56.048 -0.230 0.000 1.198 100 H CB 2.588 32.258 29.762 -0.153 0.000 1.521 100 H HN 0.432 nan 8.280 nan 0.000 0.514 101 I N 2.283 122.761 120.570 -0.154 0.000 2.342 101 I HA 0.025 4.195 4.170 0.000 0.000 0.291 101 I C 1.163 177.231 176.117 -0.082 0.000 1.010 101 I CA -0.136 61.102 61.300 -0.103 0.000 1.308 101 I CB 1.612 39.555 38.000 -0.095 0.000 1.400 101 I HN 0.519 nan 8.210 nan 0.000 0.488 102 T N 2.837 117.389 114.554 -0.003 0.000 2.726 102 T HA 0.091 4.441 4.350 0.000 0.000 0.294 102 T C 1.129 175.767 174.700 -0.104 0.000 1.013 102 T CA 0.243 62.321 62.100 -0.036 0.000 0.996 102 T CB 0.681 69.585 68.868 0.061 0.000 1.016 102 T HN 0.851 nan 8.240 nan 0.000 0.529 103 T N -1.761 112.713 114.554 -0.133 0.000 3.003 103 T HA 0.402 4.753 4.350 0.000 0.000 0.261 103 T C 1.547 176.258 174.700 0.018 0.000 1.003 103 T CA 0.716 62.719 62.100 -0.161 0.000 0.917 103 T CB 0.060 68.695 68.868 -0.389 0.000 1.084 103 T HN 1.288 nan 8.240 nan 0.000 0.522 104 G N 1.282 110.133 108.800 0.086 0.000 2.205 104 G HA2 -0.269 3.691 3.960 0.000 0.000 0.261 104 G HA3 -0.269 3.691 3.960 0.000 0.000 0.261 104 G C 0.357 175.327 174.900 0.118 0.000 0.980 104 G CA 0.320 45.510 45.100 0.151 0.000 0.632 104 G HN 1.154 nan 8.290 nan 0.000 0.533 105 S N 0.586 116.357 115.700 0.119 0.000 2.457 105 S HA 0.489 4.959 4.470 0.000 0.000 0.216 105 S C 1.514 176.215 174.600 0.167 0.000 1.392 105 S CA 0.550 58.861 58.200 0.186 0.000 1.102 105 S CB 0.383 63.762 63.200 0.299 0.000 1.114 105 S HN 0.438 nan 8.310 nan 0.000 0.484 106 Q N 1.783 121.650 119.800 0.113 0.000 2.084 106 Q HA -0.306 4.034 4.340 0.000 0.000 0.215 106 Q C 1.714 177.784 176.000 0.116 0.000 1.020 106 Q CA 2.573 58.428 55.803 0.087 0.000 0.887 106 Q CB -0.305 28.472 28.738 0.065 0.000 0.975 106 Q HN 0.876 nan 8.270 nan 0.000 0.413 107 E N -0.032 120.255 120.200 0.145 0.000 2.085 107 E HA -0.196 4.154 4.350 0.000 0.000 0.194 107 E C 1.717 178.460 176.600 0.238 0.000 0.994 107 E CA 0.928 57.422 56.400 0.157 0.000 0.801 107 E CB -0.216 29.571 29.700 0.145 0.000 0.743 107 E HN 0.426 nan 8.360 nan 0.000 0.453 108 F N 1.235 121.228 119.950 0.072 0.000 2.075 108 F HA -0.245 4.282 4.527 0.000 0.000 0.297 108 F C 1.936 177.739 175.800 0.004 0.000 1.113 108 F CA 1.097 59.119 58.000 0.036 0.000 1.218 108 F CB 0.066 39.028 39.000 -0.062 0.000 0.984 108 F HN 0.050 nan 8.300 nan 0.000 0.472 109 D N 0.585 121.038 120.400 0.087 0.000 2.190 109 D HA -0.238 4.402 4.640 0.000 0.000 0.200 109 D C 1.994 178.303 176.300 0.015 0.000 0.992 109 D CA 1.195 55.164 54.000 -0.052 0.000 0.854 109 D CB -0.344 40.431 40.800 -0.042 0.000 0.936 109 D HN 0.358 nan 8.370 nan 0.000 0.462 110 K N 0.672 121.115 120.400 0.071 0.000 2.097 110 K HA -0.100 4.220 4.320 0.000 0.000 0.206 110 K C 2.369 179.016 176.600 0.078 0.000 1.049 110 K CA 0.507 56.830 56.287 0.060 0.000 0.933 110 K CB -0.077 32.464 32.500 0.069 0.000 0.717 110 K HN 0.089 nan 8.250 nan 0.000 0.442 111 L N 0.744 122.051 121.223 0.140 0.000 1.989 111 L HA -0.187 4.153 4.340 0.000 0.000 0.211 111 L C 1.536 178.470 176.870 0.108 0.000 1.071 111 L CA 0.772 55.702 54.840 0.150 0.000 0.749 111 L CB -0.309 41.905 42.059 0.257 0.000 0.890 111 L HN 0.249 nan 8.230 nan 0.000 0.431 112 L N 0.271 121.543 121.223 0.081 0.000 2.660 112 L HA 0.174 4.514 4.340 0.000 0.000 0.238 112 L C 1.365 178.278 176.870 0.072 0.000 1.161 112 L CA 0.553 55.417 54.840 0.041 0.000 0.937 112 L CB -2.130 39.897 42.059 -0.055 0.000 1.122 112 L HN 0.384 nan 8.230 nan 0.000 0.435 113 G N 0.995 109.822 108.800 0.045 0.000 2.393 113 G HA2 -0.094 3.867 3.960 0.000 0.000 0.299 113 G HA3 -0.094 3.867 3.960 0.000 0.000 0.299 113 G C 1.021 175.861 174.900 -0.100 0.000 0.990 113 G CA 0.797 45.899 45.100 0.004 0.000 1.118 113 G HN 0.907 nan 8.290 nan 0.000 0.513 114 G N -2.405 106.339 108.800 -0.094 0.000 2.227 114 G HA2 0.496 4.456 3.960 0.000 0.000 0.168 114 G HA3 0.496 4.456 3.960 0.000 0.000 0.168 114 G C 1.497 176.379 174.900 -0.031 0.000 1.006 114 G CA 0.595 45.576 45.100 -0.199 0.000 0.684 114 G HN 2.907 nan 8.290 nan 0.000 0.489 115 G N -0.166 108.617 108.800 -0.029 0.000 2.482 115 G HA2 0.088 4.048 3.960 0.000 0.000 0.214 115 G HA3 0.088 4.048 3.960 0.000 0.000 0.214 115 G C -0.041 174.761 174.900 -0.164 0.000 1.271 115 G CA -0.301 44.694 45.100 -0.175 0.000 0.944 115 G HN 1.068 nan 8.290 nan 0.000 0.568 116 I N 2.055 122.459 120.570 -0.276 0.000 2.775 116 I HA 0.207 4.377 4.170 0.000 0.000 0.290 116 I C 1.035 176.943 176.117 -0.349 0.000 1.203 116 I CA 0.584 61.705 61.300 -0.299 0.000 1.433 116 I CB 0.805 38.608 38.000 -0.329 0.000 1.354 116 I HN 0.740 nan 8.210 nan 0.000 0.579 117 E N 3.671 123.624 120.200 -0.412 0.000 2.243 117 E HA 0.393 4.743 4.350 0.000 0.000 0.260 117 E C -0.705 175.529 176.600 -0.611 0.000 0.985 117 E CA -0.519 55.489 56.400 -0.655 0.000 0.858 117 E CB 1.809 31.179 29.700 -0.550 0.000 1.210 117 E HN 0.598 nan 8.360 nan 0.000 0.411 118 S N 1.183 116.431 115.700 -0.753 0.000 2.745 118 S HA 0.303 4.774 4.470 0.000 0.000 0.292 118 S C 0.116 174.503 174.600 -0.355 0.000 1.133 118 S CA -0.284 57.505 58.200 -0.685 0.000 0.998 118 S CB 0.336 62.885 63.200 -1.084 0.000 1.087 118 S HN 0.733 nan 8.310 nan 0.000 0.551 119 M N 0.340 119.814 119.600 -0.209 0.000 2.175 119 M HA -0.234 4.247 4.480 0.000 0.000 0.192 119 M C -0.316 175.924 176.300 -0.100 0.000 0.473 119 M CA 0.890 56.133 55.300 -0.095 0.000 0.414 119 M CB -1.944 30.612 32.600 -0.074 0.000 1.069 119 M HN 0.715 nan 8.290 nan 0.000 0.933 120 A N 0.558 123.310 122.820 -0.114 0.000 2.573 120 A HA 0.705 5.025 4.320 0.000 0.000 0.299 120 A C -0.685 176.849 177.584 -0.083 0.000 1.060 120 A CA -0.862 51.114 52.037 -0.103 0.000 0.736 120 A CB 1.047 19.965 19.000 -0.137 0.000 1.280 120 A HN 0.362 nan 8.150 nan 0.000 0.401 121 I N 2.263 122.799 120.570 -0.056 0.000 2.315 121 I HA 0.382 4.553 4.170 0.000 0.000 0.291 121 I C 0.215 176.333 176.117 0.003 0.000 1.006 121 I CA -0.175 61.108 61.300 -0.027 0.000 1.265 121 I CB 1.704 39.684 38.000 -0.034 0.000 1.387 121 I HN 0.586 nan 8.210 nan 0.000 0.475 122 T N 5.539 120.128 114.554 0.059 0.000 2.837 122 T HA 0.296 4.646 4.350 0.000 0.000 0.285 122 T C -0.258 174.546 174.700 0.173 0.000 0.984 122 T CA -0.513 61.666 62.100 0.131 0.000 1.049 122 T CB 1.592 70.566 68.868 0.178 0.000 0.947 122 T HN 0.557 nan 8.240 nan 0.000 0.472 123 E N 0.876 121.175 120.200 0.165 0.000 2.221 123 E HA 0.655 5.005 4.350 0.000 0.000 0.268 123 E C -1.202 175.532 176.600 0.224 0.000 0.933 123 E CA -1.023 55.463 56.400 0.143 0.000 0.809 123 E CB 1.264 31.076 29.700 0.186 0.000 1.190 123 E HN 0.684 nan 8.360 nan 0.000 0.406 124 A N 3.828 126.723 122.820 0.126 0.000 2.328 124 A HA 0.418 4.739 4.320 0.000 0.000 0.318 124 A C -1.430 176.278 177.584 0.206 0.000 1.347 124 A CA -0.485 51.657 52.037 0.176 0.000 0.842 124 A CB -0.036 18.958 19.000 -0.011 0.000 1.148 124 A HN 0.446 nan 8.150 nan 0.000 0.499 125 F N 1.960 121.930 119.950 0.034 0.000 2.424 125 F HA 0.591 5.118 4.527 0.001 0.000 0.356 125 F C 0.999 176.815 175.800 0.027 0.000 1.110 125 F CA 0.220 58.216 58.000 -0.007 0.000 1.161 125 F CB 1.746 40.709 39.000 -0.062 0.000 1.115 125 F HN 0.649 nan 8.300 nan 0.000 0.507 126 G N 2.804 111.652 108.800 0.079 0.000 2.766 126 G HA2 0.411 4.371 3.960 0.000 0.000 0.288 126 G HA3 0.411 4.371 3.960 0.000 0.000 0.288 126 G C -1.639 173.302 174.900 0.070 0.000 1.408 126 G CA -0.552 44.605 45.100 0.095 0.000 0.852 126 G HN 0.361 nan 8.290 nan 0.000 0.487 127 E N -0.605 119.652 120.200 0.095 0.000 2.232 127 E HA 0.335 4.685 4.350 0.000 0.000 0.265 127 E C 0.645 177.345 176.600 0.165 0.000 1.001 127 E CA -0.894 55.578 56.400 0.120 0.000 0.870 127 E CB 1.551 31.315 29.700 0.108 0.000 1.175 127 E HN 0.167 nan 8.360 nan 0.000 0.407 128 F N 1.733 121.689 119.950 0.009 0.000 2.063 128 F HA -0.241 4.286 4.527 0.000 0.000 0.296 128 F C 1.279 177.093 175.800 0.023 0.000 1.093 128 F CA 1.779 59.785 58.000 0.010 0.000 1.229 128 F CB 0.236 39.241 39.000 0.008 0.000 0.971 128 F HN 0.202 nan 8.300 nan 0.000 0.491 129 R N 0.887 121.497 120.500 0.183 0.000 2.471 129 R HA 0.307 4.647 4.340 0.000 0.000 0.292 129 R C -0.679 175.676 176.300 0.093 0.000 1.192 129 R CA -0.018 56.141 56.100 0.099 0.000 1.257 129 R CB 0.464 30.834 30.300 0.116 0.000 1.130 129 R HN 0.013 nan 8.270 nan 0.000 0.558 130 T N -0.470 114.134 114.554 0.084 0.000 2.887 130 T HA 0.286 4.636 4.350 0.000 0.000 0.288 130 T C 1.247 176.036 174.700 0.148 0.000 1.021 130 T CA -0.555 61.616 62.100 0.117 0.000 1.000 130 T CB 2.057 70.997 68.868 0.120 0.000 1.034 130 T HN 0.584 nan 8.240 nan 0.000 0.467 131 G N 1.102 110.026 108.800 0.206 0.000 2.776 131 G HA2 -0.084 3.876 3.960 0.000 0.000 0.209 131 G HA3 -0.084 3.876 3.960 0.000 0.000 0.209 131 G C 1.386 176.454 174.900 0.279 0.000 1.145 131 G CA 0.327 45.579 45.100 0.254 0.000 0.791 131 G HN 0.801 nan 8.290 nan 0.000 0.530 132 K N 0.108 120.659 120.400 0.253 0.000 2.020 132 K HA -0.137 4.183 4.320 0.000 0.000 0.212 132 K C 1.973 178.736 176.600 0.271 0.000 1.050 132 K CA 1.839 58.291 56.287 0.275 0.000 0.929 132 K CB -1.136 31.458 32.500 0.156 0.000 0.714 132 K HN 0.070 nan 8.250 nan 0.000 0.443 133 T N 1.038 115.717 114.554 0.207 0.000 3.025 133 T HA -0.077 4.273 4.350 0.000 0.000 0.270 133 T C 1.706 176.615 174.700 0.348 0.000 1.126 133 T CA 1.043 63.289 62.100 0.244 0.000 1.105 133 T CB -0.040 68.946 68.868 0.198 0.000 0.884 133 T HN 0.278 nan 8.240 nan 0.000 0.522 134 Q N 0.441 120.431 119.800 0.316 0.000 2.107 134 Q HA 0.228 4.568 4.340 0.000 0.000 0.195 134 Q C 2.402 178.598 176.000 0.326 0.000 0.964 134 Q CA 0.525 56.520 55.803 0.321 0.000 0.833 134 Q CB -0.659 28.224 28.738 0.243 0.000 0.910 134 Q HN 0.457 nan 8.270 nan 0.000 0.465 135 L N 1.036 122.443 121.223 0.308 0.000 2.012 135 L HA -0.232 4.108 4.340 0.000 0.000 0.210 135 L C 2.243 179.279 176.870 0.277 0.000 1.073 135 L CA 1.366 56.358 54.840 0.254 0.000 0.748 135 L CB -0.298 41.920 42.059 0.265 0.000 0.891 135 L HN 0.127 nan 8.230 nan 0.000 0.431 136 S N -0.689 115.275 115.700 0.440 0.000 2.378 136 S HA -0.332 4.138 4.470 0.000 0.000 0.229 136 S C 1.621 176.362 174.600 0.235 0.000 1.052 136 S CA 2.045 60.535 58.200 0.483 0.000 1.084 136 S CB -0.805 62.730 63.200 0.559 0.000 0.950 136 S HN 0.638 nan 8.310 nan 0.000 0.440 137 H N 1.143 120.319 119.070 0.178 0.000 2.267 137 H HA -0.070 4.486 4.556 0.000 0.000 0.297 137 H C 2.598 177.952 175.328 0.044 0.000 1.080 137 H CA 1.889 57.962 56.048 0.042 0.000 1.278 137 H CB -0.931 28.838 29.762 0.011 0.000 1.365 137 H HN 0.352 nan 8.280 nan 0.000 0.489 138 T N 1.403 116.074 114.554 0.195 0.000 2.531 138 T HA -0.278 4.072 4.350 0.000 0.000 0.261 138 T C 2.127 176.840 174.700 0.021 0.000 1.141 138 T CA 1.773 63.934 62.100 0.103 0.000 1.176 138 T CB -0.774 68.162 68.868 0.113 0.000 0.863 138 T HN 0.204 nan 8.240 nan 0.000 0.424 139 L N 0.361 121.595 121.223 0.018 0.000 2.270 139 L HA -0.166 4.174 4.340 0.000 0.000 0.217 139 L C 2.880 179.762 176.870 0.021 0.000 1.107 139 L CA 0.741 55.568 54.840 -0.022 0.000 0.772 139 L CB -0.863 41.153 42.059 -0.072 0.000 0.902 139 L HN 0.478 nan 8.230 nan 0.000 0.439 140 C N -1.250 118.082 119.300 0.054 0.000 2.409 140 C HA -0.094 4.367 4.460 0.000 0.000 0.284 140 C C 2.524 177.519 174.990 0.007 0.000 1.354 140 C CA 0.630 59.681 59.018 0.054 0.000 1.787 140 C CB -0.490 27.275 27.740 0.041 0.000 1.900 140 C HN 0.415 nan 8.230 nan 0.000 0.520 141 V N -0.164 119.708 119.914 -0.069 0.000 3.151 141 V HA -0.048 4.072 4.120 0.000 0.000 0.241 141 V C 2.511 178.426 176.094 -0.299 0.000 1.173 141 V CA 1.705 63.893 62.300 -0.187 0.000 1.154 141 V CB -0.878 30.772 31.823 -0.287 0.000 0.898 141 V HN 0.593 nan 8.190 nan 0.000 0.473 142 T N 0.414 114.783 114.554 -0.308 0.000 2.737 142 T HA -0.223 4.127 4.350 0.000 0.000 0.269 142 T C 1.690 176.378 174.700 -0.020 0.000 1.040 142 T CA 1.714 63.681 62.100 -0.221 0.000 1.142 142 T CB -0.577 68.263 68.868 -0.046 0.000 0.861 142 T HN 0.471 nan 8.240 nan 0.000 0.456 143 A N 0.841 123.681 122.820 0.033 0.000 2.258 143 A HA 0.101 4.422 4.320 0.000 0.000 0.206 143 A C 2.005 179.667 177.584 0.131 0.000 1.222 143 A CA 0.599 52.741 52.037 0.176 0.000 0.822 143 A CB -0.554 18.535 19.000 0.148 0.000 0.804 143 A HN 0.753 nan 8.150 nan 0.000 0.483 144 Q N -1.041 118.762 119.800 0.004 0.000 2.211 144 Q HA 0.224 4.564 4.340 0.000 0.000 0.242 144 Q C -0.841 175.103 176.000 -0.093 0.000 0.825 144 Q CA -0.259 55.518 55.803 -0.043 0.000 0.951 144 Q CB 0.677 29.390 28.738 -0.043 0.000 1.130 144 Q HN 0.381 nan 8.270 nan 0.000 0.496 145 L N 2.799 123.974 121.223 -0.080 0.000 2.270 145 L HA 0.420 4.760 4.340 0.000 0.000 0.286 145 L C -2.334 174.490 176.870 -0.076 0.000 1.059 145 L CA -2.324 52.489 54.840 -0.046 0.000 0.839 145 L CB -0.345 41.740 42.059 0.044 0.000 1.221 145 L HN -0.163 nan 8.230 nan 0.000 0.431 146 P HA 0.253 nan 4.420 nan 0.000 0.263 146 P C 0.395 177.657 177.300 -0.063 0.000 1.168 146 P CA 0.388 63.347 63.100 -0.234 0.000 0.759 146 P CB 0.757 32.353 31.700 -0.174 0.000 0.782 147 G N 0.706 109.505 108.800 -0.001 0.000 2.561 147 G HA2 0.545 4.505 3.960 0.000 0.000 0.310 147 G HA3 0.545 4.505 3.960 0.000 0.000 0.310 147 G C -1.106 173.883 174.900 0.149 0.000 1.292 147 G CA -0.155 45.008 45.100 0.104 0.000 0.811 147 G HN 0.529 nan 8.290 nan 0.000 0.482 148 A N -1.169 121.724 122.820 0.122 0.000 2.551 148 A HA 0.411 4.731 4.320 0.000 0.000 0.234 148 A C 1.886 179.534 177.584 0.108 0.000 1.365 148 A CA 2.015 54.104 52.037 0.086 0.000 1.311 148 A CB -0.668 18.362 19.000 0.049 0.000 0.999 148 A HN 2.847 nan 8.150 nan 0.000 0.464 149 G N 1.194 110.029 108.800 0.057 0.000 2.421 149 G HA2 0.182 4.143 3.960 0.000 0.000 0.300 149 G HA3 0.182 4.143 3.960 0.000 0.000 0.300 149 G C 1.724 176.684 174.900 0.099 0.000 0.974 149 G CA 1.235 46.375 45.100 0.066 0.000 1.062 149 G HN 3.023 nan 8.290 nan 0.000 0.514 150 G N -1.270 107.574 108.800 0.073 0.000 2.395 150 G HA2 -0.102 3.859 3.960 0.000 0.000 0.300 150 G HA3 -0.102 3.859 3.960 0.000 0.000 0.300 150 G C 0.196 175.145 174.900 0.082 0.000 0.998 150 G CA 0.879 46.011 45.100 0.052 0.000 1.046 150 G HN 2.113 nan 8.290 nan 0.000 0.513 151 Y N 0.465 120.751 120.300 -0.025 0.000 2.326 151 Y HA 0.559 5.109 4.550 0.000 0.000 0.337 151 Y C -1.237 174.603 175.900 -0.099 0.000 1.023 151 Y CA -2.731 55.321 58.100 -0.080 0.000 1.143 151 Y CB 1.597 40.056 38.460 -0.001 0.000 1.183 151 Y HN 0.051 nan 8.280 nan 0.000 0.485 152 P HA 0.143 nan 4.420 nan 0.000 0.208 152 P C -0.337 176.463 177.300 -0.833 0.000 1.200 152 P CA 2.169 64.929 63.100 -0.567 0.000 0.924 152 P CB -0.013 31.467 31.700 -0.367 0.000 0.774 153 G N -2.976 105.176 108.800 -1.081 0.000 2.392 153 G HA2 0.437 4.397 3.960 0.000 0.000 0.677 153 G HA3 0.437 4.397 3.960 0.000 0.000 0.677 153 G C -0.581 174.178 174.900 -0.234 0.000 1.334 153 G CA -0.537 44.155 45.100 -0.680 0.000 0.961 153 G HN 0.549 nan 8.290 nan 0.000 0.616 154 G N -0.519 108.257 108.800 -0.039 0.000 2.341 154 G HA2 0.628 4.588 3.960 0.000 0.000 0.299 154 G HA3 0.628 4.588 3.960 0.000 0.000 0.299 154 G C -1.287 173.677 174.900 0.107 0.000 1.274 154 G CA -0.594 44.515 45.100 0.015 0.000 0.853 154 G HN 0.675 nan 8.290 nan 0.000 0.493 155 K N 0.308 120.807 120.400 0.164 0.000 2.350 155 K HA 0.499 4.819 4.320 0.000 0.000 0.279 155 K C 0.014 176.905 176.600 0.485 0.000 1.027 155 K CA 0.081 56.573 56.287 0.341 0.000 0.969 155 K CB 0.945 33.628 32.500 0.305 0.000 0.954 155 K HN 0.419 nan 8.250 nan 0.000 0.474 156 I N 2.126 122.862 120.570 0.277 0.000 3.067 156 I HA 0.429 4.599 4.170 0.000 0.000 0.312 156 I C -0.080 175.974 176.117 -0.104 0.000 1.073 156 I CA -1.183 60.167 61.300 0.083 0.000 1.016 156 I CB 1.569 39.636 38.000 0.112 0.000 1.227 156 I HN 0.190 nan 8.210 nan 0.000 0.456 157 I N 2.846 123.320 120.570 -0.159 0.000 2.439 157 I HA 0.227 4.397 4.170 0.000 0.000 0.283 157 I C -1.200 174.865 176.117 -0.087 0.000 1.023 157 I CA -0.132 61.043 61.300 -0.207 0.000 1.100 157 I CB 1.545 39.317 38.000 -0.380 0.000 1.238 157 I HN 0.453 nan 8.210 nan 0.000 0.445 158 F N 7.595 127.421 119.950 -0.207 0.000 2.344 158 F HA 0.487 5.015 4.527 0.000 0.000 0.344 158 F C 0.448 176.104 175.800 -0.240 0.000 1.140 158 F CA -0.514 57.351 58.000 -0.225 0.000 1.256 158 F CB 0.354 39.133 39.000 -0.369 0.000 1.573 158 F HN 0.268 nan 8.300 nan 0.000 0.547 159 I N 3.200 123.510 120.570 -0.433 0.000 2.494 159 I HA 0.048 4.218 4.170 0.000 0.000 0.289 159 I C -0.136 175.715 176.117 -0.443 0.000 1.106 159 I CA 0.139 61.193 61.300 -0.411 0.000 1.369 159 I CB 0.086 37.865 38.000 -0.368 0.000 1.410 159 I HN 0.322 nan 8.210 nan 0.000 0.523 160 D N 4.876 125.109 120.400 -0.279 0.000 2.280 160 D HA 0.173 4.813 4.640 0.000 0.000 0.236 160 D C 1.029 177.288 176.300 -0.068 0.000 1.082 160 D CA -0.390 53.554 54.000 -0.093 0.000 0.834 160 D CB 1.487 42.496 40.800 0.348 0.000 1.100 160 D HN 0.640 nan 8.370 nan 0.000 0.486 161 T N 0.691 115.201 114.554 -0.072 0.000 2.953 161 T HA -0.012 4.338 4.350 0.000 0.000 0.247 161 T C 1.349 176.070 174.700 0.035 0.000 1.029 161 T CA 0.210 62.288 62.100 -0.037 0.000 1.144 161 T CB -0.112 68.706 68.868 -0.085 0.000 0.870 161 T HN 0.262 nan 8.240 nan 0.000 0.446 162 E N 1.811 122.028 120.200 0.029 0.000 2.085 162 E HA -0.116 4.235 4.350 0.000 0.000 0.194 162 E C 0.831 177.496 176.600 0.108 0.000 0.994 162 E CA 1.170 57.599 56.400 0.049 0.000 0.801 162 E CB -0.378 29.343 29.700 0.036 0.000 0.743 162 E HN 0.672 nan 8.360 nan 0.000 0.453 163 N N -1.253 117.557 118.700 0.184 0.000 3.087 163 N HA -0.103 4.637 4.740 0.000 0.000 0.246 163 N C -0.472 175.181 175.510 0.239 0.000 1.135 163 N CA 0.891 54.090 53.050 0.247 0.000 0.733 163 N CB -1.436 37.166 38.487 0.192 0.000 1.096 163 N HN 0.012 nan 8.380 nan 0.000 0.552 164 T N -0.461 114.261 114.554 0.281 0.000 3.092 164 T HA 0.180 4.530 4.350 0.000 0.000 0.258 164 T C 0.319 175.242 174.700 0.371 0.000 1.031 164 T CA -0.334 61.924 62.100 0.263 0.000 0.925 164 T CB -0.214 68.795 68.868 0.235 0.000 1.036 164 T HN 0.389 nan 8.240 nan 0.000 0.544 165 F N 3.632 123.700 119.950 0.196 0.000 2.578 165 F HA 0.209 4.736 4.527 0.000 0.000 0.381 165 F C 0.380 176.197 175.800 0.029 0.000 1.069 165 F CA -0.432 57.596 58.000 0.046 0.000 1.231 165 F CB 0.384 39.217 39.000 -0.278 0.000 1.086 165 F HN -0.221 nan 8.300 nan 0.000 0.564 166 R N 7.148 127.437 120.500 -0.351 0.000 2.547 166 R HA 0.184 4.524 4.340 0.000 0.000 0.280 166 R C -2.229 173.615 176.300 -0.760 0.000 1.630 166 R CA -1.606 54.145 56.100 -0.581 0.000 1.470 166 R CB 0.740 30.785 30.300 -0.426 0.000 1.178 166 R HN 0.449 nan 8.270 nan 0.000 0.591 167 P HA -0.282 nan 4.420 nan 0.000 0.218 167 P C 1.163 178.241 177.300 -0.371 0.000 1.152 167 P CA 1.421 64.154 63.100 -0.612 0.000 0.857 167 P CB 0.291 31.719 31.700 -0.455 0.000 0.787 168 D N -0.886 119.310 120.400 -0.339 0.000 2.123 168 D HA -0.227 4.413 4.640 0.000 0.000 0.196 168 D C 1.906 178.050 176.300 -0.260 0.000 0.992 168 D CA 1.204 55.050 54.000 -0.256 0.000 0.833 168 D CB -0.206 40.466 40.800 -0.215 0.000 0.954 168 D HN -0.058 nan 8.370 nan 0.000 0.455 169 R N 0.266 120.562 120.500 -0.340 0.000 2.148 169 R HA 0.008 4.348 4.340 0.000 0.000 0.227 169 R C 2.500 178.667 176.300 -0.221 0.000 1.103 169 R CA 0.190 56.093 56.100 -0.329 0.000 0.983 169 R CB -0.670 29.267 30.300 -0.605 0.000 0.874 169 R HN 0.392 nan 8.270 nan 0.000 0.451 170 L N 0.398 121.496 121.223 -0.208 0.000 1.961 170 L HA -0.168 4.172 4.340 0.000 0.000 0.209 170 L C 2.469 179.293 176.870 -0.076 0.000 1.075 170 L CA 1.699 56.486 54.840 -0.089 0.000 0.749 170 L CB -0.610 41.407 42.059 -0.069 0.000 0.890 170 L HN 0.175 nan 8.230 nan 0.000 0.433 171 R N -0.165 120.253 120.500 -0.137 0.000 2.276 171 R HA -0.229 4.111 4.340 0.000 0.000 0.243 171 R C 1.319 177.470 176.300 -0.250 0.000 1.161 171 R CA 1.981 57.943 56.100 -0.231 0.000 1.007 171 R CB -0.615 29.456 30.300 -0.381 0.000 0.867 171 R HN 0.342 nan 8.270 nan 0.000 0.472 172 D N 0.335 120.652 120.400 -0.138 0.000 2.216 172 D HA 0.112 4.752 4.640 0.000 0.000 0.208 172 D C 1.767 178.088 176.300 0.036 0.000 0.960 172 D CA 0.684 54.643 54.000 -0.069 0.000 0.861 172 D CB 0.181 40.932 40.800 -0.082 0.000 0.985 172 D HN 0.228 nan 8.370 nan 0.000 0.493 173 I N 0.404 121.004 120.570 0.050 0.000 2.353 173 I HA -0.123 4.048 4.170 0.000 0.000 0.248 173 I C 2.225 178.469 176.117 0.211 0.000 1.119 173 I CA 0.666 62.047 61.300 0.136 0.000 1.417 173 I CB -0.212 37.843 38.000 0.093 0.000 1.078 173 I HN -0.023 nan 8.210 nan 0.000 0.421 174 A N 0.423 123.336 122.820 0.154 0.000 2.139 174 A HA -0.250 4.071 4.320 0.000 0.000 0.221 174 A C 1.843 179.577 177.584 0.250 0.000 1.159 174 A CA 1.858 54.005 52.037 0.184 0.000 0.662 174 A CB -0.550 18.587 19.000 0.228 0.000 0.796 174 A HN 0.406 nan 8.150 nan 0.000 0.463 175 D N -0.850 119.711 120.400 0.268 0.000 2.120 175 D HA -0.095 4.546 4.640 0.000 0.000 0.202 175 D C 2.063 178.468 176.300 0.175 0.000 0.972 175 D CA 0.840 54.968 54.000 0.214 0.000 0.837 175 D CB -0.294 40.622 40.800 0.193 0.000 0.989 175 D HN 0.467 nan 8.370 nan 0.000 0.469 176 R N -0.045 120.578 120.500 0.206 0.000 2.211 176 R HA -0.132 4.208 4.340 0.000 0.000 0.240 176 R C 0.876 177.149 176.300 -0.045 0.000 1.144 176 R CA 0.934 57.081 56.100 0.078 0.000 0.992 176 R CB -0.070 30.276 30.300 0.076 0.000 0.869 176 R HN 0.111 nan 8.270 nan 0.000 0.462 177 F N 0.824 120.794 119.950 0.033 0.000 2.647 177 F HA 0.269 4.796 4.527 0.000 0.000 0.300 177 F C -0.029 175.776 175.800 0.008 0.000 1.106 177 F CA -0.790 57.224 58.000 0.022 0.000 1.313 177 F CB -0.001 39.015 39.000 0.027 0.000 1.007 177 F HN -0.100 nan 8.300 nan 0.000 0.536 178 N N 1.751 120.540 118.700 0.149 0.000 2.637 178 N HA -0.165 4.575 4.740 0.000 0.000 0.287 178 N C -1.052 174.489 175.510 0.051 0.000 1.130 178 N CA 0.506 53.597 53.050 0.068 0.000 0.764 178 N CB -0.746 37.760 38.487 0.032 0.000 0.935 178 N HN 0.082 nan 8.380 nan 0.000 0.558 179 V N 0.115 120.043 119.914 0.024 0.000 2.971 179 V HA 0.203 4.323 4.120 0.000 0.000 0.309 179 V C 0.180 176.201 176.094 -0.122 0.000 1.130 179 V CA -1.077 61.212 62.300 -0.018 0.000 0.964 179 V CB 2.398 34.237 31.823 0.027 0.000 1.029 179 V HN 0.331 nan 8.190 nan 0.000 0.427 180 D N 2.137 122.469 120.400 -0.114 0.000 2.586 180 D HA -0.043 4.597 4.640 0.000 0.000 0.234 180 D C 1.176 177.421 176.300 -0.092 0.000 1.132 180 D CA 0.635 54.547 54.000 -0.148 0.000 0.860 180 D CB 0.591 41.352 40.800 -0.065 0.000 1.159 180 D HN 0.591 nan 8.370 nan 0.000 0.490 181 H N 3.148 122.222 119.070 0.005 0.000 2.253 181 H HA -0.136 4.420 4.556 0.000 0.000 0.299 181 H C 1.465 176.793 175.328 0.000 0.000 1.064 181 H CA 1.422 57.470 56.048 0.000 0.000 1.264 181 H CB -0.466 29.294 29.762 -0.005 0.000 1.371 181 H HN 0.629 nan 8.280 nan 0.000 0.493 182 D N 1.108 121.591 120.400 0.138 0.000 2.220 182 D HA -0.180 4.460 4.640 0.000 0.000 0.198 182 D C 2.021 178.356 176.300 0.057 0.000 1.001 182 D CA 1.284 55.329 54.000 0.076 0.000 0.875 182 D CB 0.003 40.834 40.800 0.052 0.000 0.921 182 D HN 0.374 nan 8.370 nan 0.000 0.454 183 A N 0.286 123.133 122.820 0.045 0.000 1.841 183 A HA -0.101 4.219 4.320 0.000 0.000 0.214 183 A C 2.707 180.316 177.584 0.043 0.000 1.195 183 A CA 1.911 53.967 52.037 0.031 0.000 0.611 183 A CB -0.966 18.040 19.000 0.009 0.000 0.835 183 A HN 0.177 nan 8.150 nan 0.000 0.443 184 V N 0.621 120.564 119.914 0.050 0.000 2.278 184 V HA -0.309 3.811 4.120 0.000 0.000 0.251 184 V C 2.555 178.688 176.094 0.064 0.000 1.062 184 V CA 1.990 64.320 62.300 0.049 0.000 1.038 184 V CB -1.005 30.853 31.823 0.059 0.000 0.646 184 V HN 0.492 nan 8.190 nan 0.000 0.447 185 L N -0.200 121.064 121.223 0.068 0.000 2.005 185 L HA -0.165 4.175 4.340 0.000 0.000 0.207 185 L C 2.458 179.381 176.870 0.090 0.000 1.072 185 L CA 2.213 57.098 54.840 0.076 0.000 0.744 185 L CB -1.463 40.627 42.059 0.051 0.000 0.895 185 L HN 0.417 nan 8.230 nan 0.000 0.433 186 D N 0.048 120.492 120.400 0.074 0.000 2.315 186 D HA -0.216 4.424 4.640 0.000 0.000 0.211 186 D C 1.700 178.051 176.300 0.084 0.000 0.977 186 D CA 0.731 54.775 54.000 0.073 0.000 0.894 186 D CB 0.033 40.864 40.800 0.052 0.000 0.910 186 D HN 0.269 nan 8.370 nan 0.000 0.490 187 N N -0.289 118.462 118.700 0.085 0.000 2.412 187 N HA -0.027 4.713 4.740 0.000 0.000 0.184 187 N C -0.336 175.255 175.510 0.135 0.000 1.101 187 N CA 0.094 53.201 53.050 0.094 0.000 0.881 187 N CB 0.968 39.493 38.487 0.063 0.000 0.969 187 N HN -0.033 nan 8.380 nan 0.000 0.459 188 V N 1.411 121.411 119.914 0.144 0.000 2.815 188 V HA 0.403 4.523 4.120 0.000 0.000 0.314 188 V C -0.398 175.795 176.094 0.165 0.000 1.064 188 V CA -0.861 61.530 62.300 0.152 0.000 0.952 188 V CB 2.890 34.796 31.823 0.139 0.000 1.020 188 V HN -0.052 nan 8.190 nan 0.000 0.439 189 L N 3.376 124.676 121.223 0.129 0.000 2.318 189 L HA 0.460 4.800 4.340 0.000 0.000 0.277 189 L C -1.019 175.908 176.870 0.094 0.000 1.008 189 L CA -0.393 54.516 54.840 0.115 0.000 0.846 189 L CB 1.053 43.159 42.059 0.077 0.000 1.220 189 L HN 0.698 nan 8.230 nan 0.000 0.423 190 Y N 3.495 123.782 120.300 -0.021 0.000 2.309 190 Y HA 0.559 5.109 4.550 0.000 0.000 0.327 190 Y C -0.000 175.870 175.900 -0.050 0.000 1.172 190 Y CA -1.012 57.044 58.100 -0.073 0.000 1.280 190 Y CB 1.496 39.975 38.460 0.032 0.000 1.234 190 Y HN 0.602 nan 8.280 nan 0.000 0.512 191 A N 7.078 129.426 122.820 -0.788 0.000 2.550 191 A HA 0.457 4.777 4.320 0.000 0.000 0.282 191 A C -0.924 176.235 177.584 -0.708 0.000 1.071 191 A CA -0.829 50.833 52.037 -0.624 0.000 0.838 191 A CB 0.738 19.517 19.000 -0.368 0.000 1.361 191 A HN 0.790 nan 8.150 nan 0.000 0.408 192 R N 1.430 121.533 120.500 -0.663 0.000 2.298 192 R HA 0.553 4.894 4.340 0.000 0.000 0.310 192 R C 0.272 176.326 176.300 -0.410 0.000 1.068 192 R CA 0.086 55.900 56.100 -0.478 0.000 0.957 192 R CB 1.371 31.442 30.300 -0.381 0.000 1.003 192 R HN 0.843 nan 8.270 nan 0.000 0.454 193 A N 3.742 126.415 122.820 -0.245 0.000 2.309 193 A HA 0.307 4.627 4.320 0.000 0.000 0.298 193 A C -0.341 177.242 177.584 -0.003 0.000 1.165 193 A CA -0.320 51.693 52.037 -0.039 0.000 0.821 193 A CB 0.387 19.321 19.000 -0.110 0.000 1.102 193 A HN 0.959 nan 8.150 nan 0.000 0.500 194 Y N 1.031 121.352 120.300 0.034 0.000 2.673 194 Y HA 0.105 4.655 4.550 0.000 0.000 0.278 194 Y C 1.458 177.283 175.900 -0.125 0.000 1.127 194 Y CA 0.419 58.428 58.100 -0.152 0.000 1.261 194 Y CB 0.716 38.980 38.460 -0.326 0.000 1.412 194 Y HN 0.729 nan 8.280 nan 0.000 0.496 195 T N -2.561 112.042 114.554 0.083 0.000 2.885 195 T HA 0.249 4.599 4.350 0.000 0.000 0.285 195 T C 0.704 175.333 174.700 -0.119 0.000 1.019 195 T CA -0.556 61.539 62.100 -0.009 0.000 1.010 195 T CB 1.907 70.787 68.868 0.019 0.000 1.022 195 T HN -0.002 nan 8.240 nan 0.000 0.466 196 S N 0.653 116.203 115.700 -0.251 0.000 2.462 196 S HA -0.117 4.354 4.470 0.000 0.000 0.243 196 S C 1.660 176.098 174.600 -0.270 0.000 1.003 196 S CA 1.040 58.903 58.200 -0.561 0.000 0.970 196 S CB -0.293 62.639 63.200 -0.447 0.000 0.762 196 S HN 0.788 nan 8.310 nan 0.000 0.510 197 E N 0.789 120.941 120.200 -0.081 0.000 2.099 197 E HA -0.068 4.282 4.350 0.000 0.000 0.191 197 E C 1.824 178.418 176.600 -0.009 0.000 0.962 197 E CA 0.619 57.016 56.400 -0.004 0.000 0.826 197 E CB -0.387 29.330 29.700 0.028 0.000 0.788 197 E HN 0.590 nan 8.360 nan 0.000 0.461 198 H N 1.541 120.555 119.070 -0.092 0.000 2.321 198 H HA -0.193 4.363 4.556 0.000 0.000 0.295 198 H C 2.220 177.466 175.328 -0.136 0.000 1.102 198 H CA 2.838 58.825 56.048 -0.101 0.000 1.266 198 H CB -0.161 29.542 29.762 -0.099 0.000 1.363 198 H HN 0.168 nan 8.280 nan 0.000 0.492 199 Q N -0.126 119.573 119.800 -0.170 0.000 1.998 199 Q HA -0.178 4.163 4.340 0.000 0.000 0.209 199 Q C 2.300 178.172 176.000 -0.213 0.000 1.002 199 Q CA 3.090 58.743 55.803 -0.250 0.000 0.858 199 Q CB -0.319 28.246 28.738 -0.287 0.000 0.932 199 Q HN 0.417 nan 8.270 nan 0.000 0.416 200 V N 1.175 121.021 119.914 -0.114 0.000 2.594 200 V HA -0.193 3.927 4.120 0.000 0.000 0.253 200 V C 2.235 178.268 176.094 -0.101 0.000 1.069 200 V CA 1.764 64.023 62.300 -0.067 0.000 1.082 200 V CB -0.829 31.007 31.823 0.022 0.000 0.680 200 V HN 0.369 nan 8.190 nan 0.000 0.469 201 E N 0.701 120.825 120.200 -0.126 0.000 2.097 201 E HA -0.205 4.145 4.350 0.000 0.000 0.196 201 E C 2.170 178.687 176.600 -0.137 0.000 1.000 201 E CA 1.446 57.772 56.400 -0.123 0.000 0.804 201 E CB -0.300 29.317 29.700 -0.140 0.000 0.740 201 E HN 0.578 nan 8.360 nan 0.000 0.454 202 L N 0.147 121.230 121.223 -0.234 0.000 2.044 202 L HA -0.138 4.203 4.340 0.000 0.000 0.205 202 L C 2.601 179.362 176.870 -0.183 0.000 1.075 202 L CA 0.526 55.243 54.840 -0.205 0.000 0.747 202 L CB -0.481 41.370 42.059 -0.347 0.000 0.903 202 L HN 0.129 nan 8.230 nan 0.000 0.435 203 L N 0.141 121.245 121.223 -0.198 0.000 1.971 203 L HA -0.292 4.048 4.340 0.000 0.000 0.215 203 L C 2.256 179.012 176.870 -0.189 0.000 1.072 203 L CA 2.054 56.768 54.840 -0.210 0.000 0.758 203 L CB -1.059 40.909 42.059 -0.151 0.000 0.889 203 L HN 0.417 nan 8.230 nan 0.000 0.433 204 D N -1.710 118.622 120.400 -0.113 0.000 2.309 204 D HA -0.239 4.401 4.640 0.000 0.000 0.212 204 D C 1.850 178.134 176.300 -0.025 0.000 0.968 204 D CA 0.976 54.928 54.000 -0.079 0.000 0.882 204 D CB 0.073 40.843 40.800 -0.050 0.000 0.918 204 D HN 0.523 nan 8.370 nan 0.000 0.503 205 Y N 1.026 121.213 120.300 -0.189 0.000 2.201 205 Y HA -0.170 4.380 4.550 0.000 0.000 0.292 205 Y C 2.354 178.126 175.900 -0.214 0.000 1.119 205 Y CA 0.352 58.353 58.100 -0.165 0.000 1.127 205 Y CB -0.035 38.329 38.460 -0.161 0.000 1.019 205 Y HN -0.267 nan 8.280 nan 0.000 0.514 206 V N 1.800 121.454 119.914 -0.432 0.000 2.277 206 V HA -0.472 3.648 4.120 0.000 0.000 0.255 206 V C 2.756 178.423 176.094 -0.713 0.000 1.074 206 V CA 2.050 63.907 62.300 -0.740 0.000 1.058 206 V CB -1.783 29.548 31.823 -0.821 0.000 0.656 206 V HN 0.639 nan 8.190 nan 0.000 0.449 207 A N 0.123 122.623 122.820 -0.534 0.000 1.869 207 A HA -0.268 4.052 4.320 0.000 0.000 0.218 207 A C 2.509 179.993 177.584 -0.167 0.000 1.203 207 A CA 3.124 54.875 52.037 -0.478 0.000 0.638 207 A CB -1.232 17.572 19.000 -0.328 0.000 0.831 207 A HN 0.748 nan 8.150 nan 0.000 0.450 208 A N -0.346 122.473 122.820 -0.002 0.000 1.896 208 A HA -0.303 4.017 4.320 0.000 0.000 0.220 208 A C 2.080 179.812 177.584 0.248 0.000 1.206 208 A CA 2.911 55.056 52.037 0.181 0.000 0.647 208 A CB -0.525 18.634 19.000 0.265 0.000 0.828 208 A HN 0.517 nan 8.150 nan 0.000 0.455 209 K N -1.575 118.931 120.400 0.176 0.000 2.362 209 K HA -0.005 4.316 4.320 0.000 0.000 0.200 209 K C 1.211 178.117 176.600 0.511 0.000 1.046 209 K CA 1.033 57.491 56.287 0.285 0.000 0.952 209 K CB -0.386 32.229 32.500 0.191 0.000 0.753 209 K HN 0.382 nan 8.250 nan 0.000 0.466 210 F N -0.796 119.242 119.950 0.148 0.000 2.387 210 F HA 0.093 4.620 4.527 0.000 0.000 0.294 210 F C 2.102 178.152 175.800 0.417 0.000 1.093 210 F CA 0.684 58.819 58.000 0.224 0.000 1.420 210 F CB -0.770 38.185 39.000 -0.073 0.000 1.086 210 F HN 0.221 nan 8.300 nan 0.000 0.531 211 H N 0.092 119.465 119.070 0.504 0.000 2.395 211 H HA -0.032 4.524 4.556 0.000 0.000 0.299 211 H C 1.907 177.400 175.328 0.275 0.000 1.070 211 H CA 1.859 58.224 56.048 0.529 0.000 1.356 211 H CB 0.081 30.076 29.762 0.388 0.000 1.401 211 H HN 0.248 nan 8.280 nan 0.000 0.524 212 E N -0.179 120.157 120.200 0.228 0.000 2.002 212 E HA -0.165 4.185 4.350 0.000 0.000 0.205 212 E C 0.292 176.903 176.600 0.018 0.000 1.020 212 E CA 1.421 57.875 56.400 0.090 0.000 0.856 212 E CB 0.063 29.839 29.700 0.126 0.000 0.788 212 E HN 0.256 nan 8.360 nan 0.000 0.477 213 E N -0.256 119.966 120.200 0.036 0.000 2.199 213 E HA 0.487 4.837 4.350 0.000 0.000 0.265 213 E C -1.425 175.159 176.600 -0.027 0.000 0.882 213 E CA -0.479 55.903 56.400 -0.031 0.000 0.759 213 E CB 1.600 31.251 29.700 -0.082 0.000 1.148 213 E HN 0.271 nan 8.360 nan 0.000 0.412 214 A N 2.406 125.205 122.820 -0.035 0.000 2.452 214 A HA 0.734 5.054 4.320 0.000 0.000 0.285 214 A C 1.062 178.587 177.584 -0.098 0.000 1.209 214 A CA -0.250 51.764 52.037 -0.037 0.000 0.940 214 A CB 0.122 19.128 19.000 0.010 0.000 1.440 214 A HN 1.258 nan 8.150 nan 0.000 0.480 215 G N -1.241 107.505 108.800 -0.090 0.000 2.205 215 G HA2 -0.269 3.691 3.960 0.000 0.000 0.269 215 G HA3 -0.269 3.691 3.960 0.000 0.000 0.269 215 G C 0.729 175.554 174.900 -0.126 0.000 0.977 215 G CA 1.326 46.367 45.100 -0.098 0.000 0.652 215 G HN 1.614 nan 8.290 nan 0.000 0.539 216 I N -3.108 117.358 120.570 -0.174 0.000 3.172 216 I HA 0.437 4.607 4.170 0.000 0.000 0.278 216 I C 0.930 176.967 176.117 -0.134 0.000 1.174 216 I CA -0.282 60.884 61.300 -0.224 0.000 1.445 216 I CB -0.833 36.932 38.000 -0.392 0.000 1.175 216 I HN 0.145 nan 8.210 nan 0.000 0.447 217 F N 3.317 123.155 119.950 -0.187 0.000 2.371 217 F HA 0.380 4.908 4.527 0.000 0.000 0.363 217 F C 1.158 176.843 175.800 -0.191 0.000 1.122 217 F CA -0.846 57.019 58.000 -0.226 0.000 1.129 217 F CB 1.134 39.825 39.000 -0.514 0.000 1.173 217 F HN -0.087 nan 8.300 nan 0.000 0.489 218 K N 4.267 124.785 120.400 0.196 0.000 2.360 218 K HA 0.298 4.618 4.320 0.000 0.000 0.196 218 K C -0.270 176.486 176.600 0.261 0.000 1.049 218 K CA 0.253 56.695 56.287 0.258 0.000 1.049 218 K CB 1.368 34.053 32.500 0.310 0.000 0.881 218 K HN 0.511 nan 8.250 nan 0.000 0.542 219 L N 1.297 122.624 121.223 0.173 0.000 2.505 219 L HA 0.386 4.726 4.340 0.000 0.000 0.266 219 L C -1.731 175.198 176.870 0.099 0.000 0.954 219 L CA -0.664 54.253 54.840 0.128 0.000 0.852 219 L CB 1.853 43.983 42.059 0.118 0.000 1.282 219 L HN -0.071 nan 8.230 nan 0.000 0.403 220 L N 6.585 127.867 121.223 0.098 0.000 2.301 220 L HA 0.438 4.778 4.340 0.000 0.000 0.278 220 L C -1.009 175.842 176.870 -0.032 0.000 1.022 220 L CA -0.528 54.324 54.840 0.020 0.000 0.854 220 L CB 1.518 43.593 42.059 0.025 0.000 1.226 220 L HN 0.624 nan 8.230 nan 0.000 0.429 221 I N 6.201 126.733 120.570 -0.064 0.000 2.307 221 I HA 0.402 4.572 4.170 0.000 0.000 0.289 221 I C -0.795 175.082 176.117 -0.400 0.000 1.021 221 I CA -0.108 61.124 61.300 -0.112 0.000 1.224 221 I CB 0.970 39.009 38.000 0.064 0.000 1.376 221 I HN 0.447 nan 8.210 nan 0.000 0.470 222 I N 8.061 128.412 120.570 -0.365 0.000 2.382 222 I HA 0.371 4.541 4.170 0.000 0.000 0.285 222 I C -1.152 174.709 176.117 -0.426 0.000 1.007 222 I CA -0.386 60.663 61.300 -0.419 0.000 1.142 222 I CB 1.102 38.934 38.000 -0.281 0.000 1.289 222 I HN 0.580 nan 8.210 nan 0.000 0.453 223 D N 6.353 126.455 120.400 -0.497 0.000 2.736 223 D HA 0.278 4.918 4.640 0.000 0.000 0.243 223 D C -1.170 174.987 176.300 -0.239 0.000 1.304 223 D CA -0.229 53.555 54.000 -0.360 0.000 0.934 223 D CB 2.024 42.613 40.800 -0.352 0.000 1.382 223 D HN 0.435 nan 8.370 nan 0.000 0.571 224 S N 2.997 118.597 115.700 -0.166 0.000 2.578 224 S HA 0.401 4.871 4.470 0.000 0.000 0.301 224 S C 1.132 175.651 174.600 -0.135 0.000 1.091 224 S CA -0.856 57.244 58.200 -0.167 0.000 1.032 224 S CB 1.991 65.114 63.200 -0.128 0.000 1.064 224 S HN 0.583 nan 8.310 nan 0.000 0.508 225 I N 1.627 122.131 120.570 -0.111 0.000 2.185 225 I HA -0.092 4.078 4.170 0.000 0.000 0.235 225 I C 2.109 178.273 176.117 0.077 0.000 1.069 225 I CA 0.822 62.102 61.300 -0.033 0.000 1.354 225 I CB -0.203 37.787 38.000 -0.017 0.000 1.093 225 I HN 0.656 nan 8.210 nan 0.000 0.411 226 M N 1.087 120.741 119.600 0.090 0.000 3.554 226 M HA -0.330 4.150 4.480 0.000 0.000 0.291 226 M C 2.487 178.859 176.300 0.120 0.000 1.046 226 M CA 2.261 57.657 55.300 0.161 0.000 1.059 226 M CB -1.889 30.750 32.600 0.065 0.000 1.183 226 M HN 0.569 nan 8.290 nan 0.000 0.607 227 A N 0.207 123.041 122.820 0.023 0.000 1.751 227 A HA -0.322 3.998 4.320 0.000 0.000 0.294 227 A C 2.150 179.706 177.584 -0.047 0.000 3.164 227 A CA 2.835 54.857 52.037 -0.025 0.000 0.852 227 A CB -1.803 17.163 19.000 -0.056 0.000 0.808 227 A HN 0.698 nan 8.150 nan 0.000 0.555 228 L N -2.622 118.552 121.223 -0.081 0.000 2.291 228 L HA 0.020 4.360 4.340 0.000 0.000 0.214 228 L C 2.257 179.013 176.870 -0.189 0.000 1.120 228 L CA 1.436 56.181 54.840 -0.159 0.000 0.799 228 L CB -0.158 41.764 42.059 -0.228 0.000 0.925 228 L HN 0.495 nan 8.230 nan 0.000 0.446 229 F N -0.381 119.536 119.950 -0.055 0.000 2.335 229 F HA 0.006 4.534 4.527 0.000 0.000 0.296 229 F C 2.427 178.190 175.800 -0.062 0.000 1.091 229 F CA 0.432 58.412 58.000 -0.034 0.000 1.399 229 F CB 0.026 39.022 39.000 -0.007 0.000 1.067 229 F HN -0.124 nan 8.300 nan 0.000 0.520 230 R N -0.036 120.509 120.500 0.075 0.000 2.357 230 R HA -0.056 4.284 4.340 0.000 0.000 0.202 230 R C 1.368 177.407 176.300 -0.436 0.000 1.047 230 R CA 0.238 56.284 56.100 -0.089 0.000 1.034 230 R CB -0.094 30.164 30.300 -0.070 0.000 0.875 230 R HN 0.215 nan 8.270 nan 0.000 0.473 231 V N -0.289 119.446 119.914 -0.298 0.000 2.635 231 V HA -0.085 4.035 4.120 0.000 0.000 0.233 231 V C 0.525 176.454 176.094 -0.275 0.000 1.097 231 V CA 1.101 63.181 62.300 -0.367 0.000 1.134 231 V CB 0.015 31.718 31.823 -0.200 0.000 0.841 231 V HN 0.132 nan 8.190 nan 0.000 0.496 232 D N 1.569 121.924 120.400 -0.074 0.000 2.403 232 D HA 0.044 4.684 4.640 0.000 0.000 0.260 232 D C 0.447 176.874 176.300 0.212 0.000 1.243 232 D CA 0.133 54.165 54.000 0.052 0.000 0.918 232 D CB -0.781 40.044 40.800 0.041 0.000 0.939 232 D HN 0.571 nan 8.370 nan 0.000 0.507 233 F N -1.877 118.114 119.950 0.069 0.000 2.352 233 F HA 0.454 4.981 4.527 0.000 0.000 0.304 233 F C 0.504 176.328 175.800 0.039 0.000 1.215 233 F CA -1.127 56.911 58.000 0.063 0.000 1.121 233 F CB 0.743 39.779 39.000 0.060 0.000 1.329 233 F HN -0.354 nan 8.300 nan 0.000 0.528 234 S N 1.240 117.012 115.700 0.120 0.000 2.143 234 S HA 0.518 4.988 4.470 0.000 0.000 0.188 234 S C 0.130 174.510 174.600 -0.367 0.000 1.431 234 S CA 0.004 58.181 58.200 -0.038 0.000 1.253 234 S CB 0.007 63.205 63.200 -0.003 0.000 1.137 234 S HN 1.299 nan 8.310 nan 0.000 0.457 235 G N 2.267 110.505 108.800 -0.936 0.000 2.855 235 G HA2 -0.226 3.734 3.960 0.000 0.000 0.352 235 G HA3 -0.226 3.734 3.960 0.000 0.000 0.352 235 G C 0.089 174.472 174.900 -0.861 0.000 1.415 235 G CA -0.855 43.691 45.100 -0.924 0.000 0.871 235 G HN 0.415 nan 8.290 nan 0.000 0.543 236 R N 0.760 120.968 120.500 -0.487 0.000 2.369 236 R HA 0.052 4.392 4.340 0.000 0.000 0.200 236 R C 2.178 178.362 176.300 -0.194 0.000 1.046 236 R CA 1.284 57.218 56.100 -0.276 0.000 1.057 236 R CB -0.854 29.361 30.300 -0.140 0.000 0.888 236 R HN 0.849 nan 8.270 nan 0.000 0.474 237 G N -0.025 108.647 108.800 -0.214 0.000 2.709 237 G HA2 -0.109 3.851 3.960 0.000 0.000 0.208 237 G HA3 -0.109 3.851 3.960 0.000 0.000 0.208 237 G C 1.001 175.834 174.900 -0.112 0.000 1.129 237 G CA -0.183 44.838 45.100 -0.132 0.000 0.793 237 G HN 0.202 nan 8.290 nan 0.000 0.524 238 E N 0.523 120.636 120.200 -0.145 0.000 2.437 238 E HA 0.301 4.651 4.350 0.000 0.000 0.195 238 E C 1.946 178.517 176.600 -0.048 0.000 1.029 238 E CA -0.274 56.078 56.400 -0.080 0.000 0.948 238 E CB -0.482 29.184 29.700 -0.057 0.000 1.082 238 E HN 0.300 nan 8.360 nan 0.000 0.456 239 L N -0.331 120.854 121.223 -0.062 0.000 2.261 239 L HA -0.177 4.163 4.340 0.000 0.000 0.216 239 L C 2.142 179.010 176.870 -0.003 0.000 1.114 239 L CA 1.056 55.888 54.840 -0.012 0.000 0.777 239 L CB -0.514 41.533 42.059 -0.020 0.000 0.910 239 L HN 0.280 nan 8.230 nan 0.000 0.440 240 A N -0.680 122.130 122.820 -0.015 0.000 2.131 240 A HA -0.174 4.147 4.320 0.000 0.000 0.220 240 A C 2.239 179.821 177.584 -0.004 0.000 1.158 240 A CA 1.432 53.462 52.037 -0.012 0.000 0.665 240 A CB -0.183 18.808 19.000 -0.015 0.000 0.795 240 A HN 0.326 nan 8.150 nan 0.000 0.460 241 E N -0.966 119.239 120.200 0.009 0.000 2.290 241 E HA 0.019 4.369 4.350 0.000 0.000 0.197 241 E C 2.106 178.719 176.600 0.022 0.000 0.948 241 E CA 0.248 56.661 56.400 0.022 0.000 0.895 241 E CB -0.183 29.542 29.700 0.042 0.000 0.865 241 E HN 0.675 nan 8.360 nan 0.000 0.486 242 R N 0.765 121.287 120.500 0.037 0.000 2.064 242 R HA -0.125 4.215 4.340 0.000 0.000 0.228 242 R C 2.151 178.404 176.300 -0.079 0.000 1.144 242 R CA 1.336 57.447 56.100 0.019 0.000 0.932 242 R CB 0.065 30.426 30.300 0.102 0.000 0.833 242 R HN 0.002 nan 8.270 nan 0.000 0.429 243 Q N 0.536 120.314 119.800 -0.036 0.000 2.077 243 Q HA -0.270 4.071 4.340 0.000 0.000 0.206 243 Q C 2.010 177.966 176.000 -0.073 0.000 0.989 243 Q CA 1.627 57.403 55.803 -0.044 0.000 0.853 243 Q CB -0.534 28.198 28.738 -0.010 0.000 0.907 243 Q HN 0.479 nan 8.270 nan 0.000 0.418 244 Q N 0.504 120.272 119.800 -0.053 0.000 2.050 244 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 244 Q C 1.898 177.856 176.000 -0.071 0.000 0.980 244 Q CA 1.168 56.942 55.803 -0.048 0.000 0.840 244 Q CB 0.125 28.848 28.738 -0.025 0.000 0.898 244 Q HN 0.139 nan 8.270 nan 0.000 0.424 245 K N 0.624 120.976 120.400 -0.081 0.000 2.057 245 K HA -0.129 4.192 4.320 0.000 0.000 0.207 245 K C 2.269 178.725 176.600 -0.241 0.000 1.049 245 K CA 0.536 56.770 56.287 -0.087 0.000 0.931 245 K CB -0.672 31.827 32.500 -0.001 0.000 0.714 245 K HN 0.179 nan 8.250 nan 0.000 0.440 246 L N 1.116 122.057 121.223 -0.470 0.000 1.956 246 L HA -0.201 4.140 4.340 0.000 0.000 0.216 246 L C 2.132 178.809 176.870 -0.321 0.000 1.073 246 L CA 2.363 56.779 54.840 -0.707 0.000 0.762 246 L CB -0.815 40.895 42.059 -0.582 0.000 0.889 246 L HN 0.181 nan 8.230 nan 0.000 0.433 247 A N -1.629 121.078 122.820 -0.188 0.000 2.172 247 A HA -0.226 4.095 4.320 0.000 0.000 0.216 247 A C 2.209 179.756 177.584 -0.062 0.000 1.154 247 A CA 1.416 53.397 52.037 -0.093 0.000 0.701 247 A CB -0.676 18.288 19.000 -0.059 0.000 0.789 247 A HN 0.697 nan 8.150 nan 0.000 0.465 248 Q N -1.194 118.563 119.800 -0.072 0.000 2.167 248 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 248 Q C 1.934 177.921 176.000 -0.021 0.000 0.970 248 Q CA 1.733 57.515 55.803 -0.035 0.000 0.855 248 Q CB -0.082 28.640 28.738 -0.025 0.000 0.911 248 Q HN 0.736 nan 8.270 nan 0.000 0.438 249 M N -1.184 118.400 119.600 -0.026 0.000 2.740 249 M HA 0.058 4.538 4.480 0.000 0.000 0.253 249 M C 1.430 177.717 176.300 -0.021 0.000 1.341 249 M CA 0.671 55.966 55.300 -0.008 0.000 1.176 249 M CB -0.304 32.318 32.600 0.036 0.000 1.310 249 M HN 0.314 nan 8.290 nan 0.000 0.531 250 L N 0.974 122.174 121.223 -0.038 0.000 2.261 250 L HA -0.167 4.173 4.340 0.000 0.000 0.216 250 L C 1.902 178.760 176.870 -0.019 0.000 1.114 250 L CA 1.217 56.035 54.840 -0.037 0.000 0.777 250 L CB -0.112 41.911 42.059 -0.060 0.000 0.910 250 L HN 0.396 nan 8.230 nan 0.000 0.440 251 S N -0.906 114.790 115.700 -0.008 0.000 2.356 251 S HA -0.033 4.437 4.470 0.000 0.000 0.219 251 S C 1.838 176.440 174.600 0.004 0.000 1.036 251 S CA 0.270 58.479 58.200 0.014 0.000 0.965 251 S CB -0.075 63.138 63.200 0.021 0.000 0.864 251 S HN 0.349 nan 8.310 nan 0.000 0.471 252 R N 1.349 121.844 120.500 -0.007 0.000 2.211 252 R HA 0.010 4.350 4.340 0.000 0.000 0.240 252 R C 2.015 178.296 176.300 -0.033 0.000 1.144 252 R CA 0.631 56.721 56.100 -0.017 0.000 0.992 252 R CB -1.047 29.236 30.300 -0.028 0.000 0.869 252 R HN 0.416 nan 8.270 nan 0.000 0.462 253 L N 0.435 121.636 121.223 -0.036 0.000 2.240 253 L HA -0.119 4.221 4.340 0.000 0.000 0.211 253 L C 2.187 179.041 176.870 -0.026 0.000 1.106 253 L CA 0.983 55.793 54.840 -0.050 0.000 0.793 253 L CB 0.007 42.034 42.059 -0.053 0.000 0.927 253 L HN 0.174 nan 8.230 nan 0.000 0.446 254 Q N -0.179 119.614 119.800 -0.011 0.000 2.020 254 Q HA -0.210 4.131 4.340 0.000 0.000 0.198 254 Q C 1.951 177.973 176.000 0.036 0.000 0.974 254 Q CA 1.388 57.191 55.803 -0.001 0.000 0.829 254 Q CB 0.019 28.751 28.738 -0.009 0.000 0.894 254 Q HN 0.416 nan 8.270 nan 0.000 0.433 255 K N 0.304 120.731 120.400 0.046 0.000 2.442 255 K HA -0.133 4.187 4.320 0.000 0.000 0.199 255 K C 1.753 178.439 176.600 0.144 0.000 1.044 255 K CA 0.789 57.130 56.287 0.090 0.000 0.941 255 K CB -0.042 32.504 32.500 0.077 0.000 0.759 255 K HN 0.255 nan 8.250 nan 0.000 0.472 256 I N -0.693 119.930 120.570 0.087 0.000 2.364 256 I HA -0.202 3.968 4.170 0.000 0.000 0.241 256 I C 2.517 178.764 176.117 0.217 0.000 1.082 256 I CA 0.522 61.884 61.300 0.103 0.000 1.401 256 I CB -0.569 37.397 38.000 -0.056 0.000 1.126 256 I HN 0.062 nan 8.210 nan 0.000 0.429 257 S N 1.139 116.912 115.700 0.123 0.000 2.380 257 S HA -0.302 4.168 4.470 0.000 0.000 0.229 257 S C 1.923 176.583 174.600 0.099 0.000 1.050 257 S CA 2.416 60.675 58.200 0.098 0.000 1.100 257 S CB -0.320 62.896 63.200 0.025 0.000 0.984 257 S HN 0.480 nan 8.310 nan 0.000 0.434 258 E N -0.026 120.231 120.200 0.095 0.000 2.190 258 E HA 0.016 4.366 4.350 0.000 0.000 0.191 258 E C 2.186 178.859 176.600 0.121 0.000 0.978 258 E CA 0.828 57.280 56.400 0.088 0.000 0.839 258 E CB -0.112 29.642 29.700 0.090 0.000 0.787 258 E HN 0.770 nan 8.360 nan 0.000 0.473 259 E N 0.078 120.385 120.200 0.179 0.000 2.072 259 E HA -0.156 4.194 4.350 0.000 0.000 0.190 259 E C 1.013 177.682 176.600 0.116 0.000 0.982 259 E CA 0.916 57.416 56.400 0.166 0.000 0.803 259 E CB 0.074 29.916 29.700 0.237 0.000 0.755 259 E HN 0.264 nan 8.360 nan 0.000 0.453 260 Y N 0.531 120.911 120.300 0.133 0.000 2.466 260 Y HA 0.172 4.722 4.550 0.000 0.000 0.272 260 Y C 0.029 175.984 175.900 0.093 0.000 1.169 260 Y CA 0.488 58.676 58.100 0.147 0.000 1.285 260 Y CB -0.131 38.496 38.460 0.278 0.000 1.078 260 Y HN 0.088 nan 8.280 nan 0.000 0.523 261 N N 0.241 119.062 118.700 0.202 0.000 2.408 261 N HA -0.121 4.619 4.740 0.000 0.000 0.293 261 N C -0.952 174.673 175.510 0.191 0.000 1.433 261 N CA 0.809 53.946 53.050 0.145 0.000 0.637 261 N CB -0.684 37.878 38.487 0.125 0.000 0.941 261 N HN 0.240 nan 8.380 nan 0.000 0.499 262 V N -0.432 119.560 119.914 0.130 0.000 3.087 262 V HA 1.015 5.135 4.120 0.000 0.000 0.312 262 V C -1.099 174.966 176.094 -0.049 0.000 1.482 262 V CA -0.384 62.004 62.300 0.147 0.000 1.015 262 V CB 1.473 33.400 31.823 0.173 0.000 1.055 262 V HN 1.183 nan 8.190 nan 0.000 0.478 263 A N 0.754 123.566 122.820 -0.013 0.000 2.357 263 A HA 0.819 5.139 4.320 0.000 0.000 0.295 263 A C -0.678 176.903 177.584 -0.005 0.000 1.121 263 A CA -0.057 51.913 52.037 -0.111 0.000 0.742 263 A CB 1.279 20.168 19.000 -0.186 0.000 1.181 263 A HN 2.135 nan 8.150 nan 0.000 0.454 264 V N 0.675 120.586 119.914 -0.005 0.000 2.311 264 V HA 0.700 4.820 4.120 0.000 0.000 0.275 264 V C -0.621 175.527 176.094 0.090 0.000 1.022 264 V CA -0.647 61.670 62.300 0.028 0.000 0.830 264 V CB 0.488 32.308 31.823 -0.006 0.000 1.012 264 V HN 0.717 nan 8.190 nan 0.000 0.452 265 F N 6.813 126.715 119.950 -0.079 0.000 2.410 265 F HA 0.794 5.322 4.527 0.000 0.000 0.349 265 F C -0.047 175.705 175.800 -0.080 0.000 1.117 265 F CA -1.128 56.832 58.000 -0.066 0.000 1.104 265 F CB 1.640 40.611 39.000 -0.047 0.000 1.122 265 F HN 0.608 nan 8.300 nan 0.000 0.483 266 V N 2.464 122.152 119.914 -0.377 0.000 2.841 266 V HA 0.816 4.936 4.120 0.000 0.000 0.310 266 V C -0.520 175.277 176.094 -0.494 0.000 1.090 266 V CA -0.504 61.544 62.300 -0.421 0.000 0.930 266 V CB 1.096 32.801 31.823 -0.197 0.000 1.014 266 V HN 0.914 nan 8.190 nan 0.000 0.425 267 T N 1.233 115.529 114.554 -0.429 0.000 2.940 267 T HA 0.883 5.233 4.350 0.000 0.000 0.288 267 T C -0.468 174.121 174.700 -0.185 0.000 1.033 267 T CA -0.554 61.365 62.100 -0.302 0.000 1.033 267 T CB 1.903 70.603 68.868 -0.281 0.000 1.079 267 T HN 1.061 nan 8.240 nan 0.000 0.496 268 N N -0.416 118.191 118.700 -0.155 0.000 3.856 268 N HA 0.282 5.022 4.740 0.000 0.000 0.237 268 N C -1.907 173.466 175.510 -0.227 0.000 1.351 268 N CA -0.726 52.230 53.050 -0.157 0.000 0.805 268 N CB 1.092 39.501 38.487 -0.131 0.000 1.487 268 N HN 0.617 nan 8.380 nan 0.000 0.431 269 Q N 0.600 120.264 119.800 -0.227 0.000 2.563 269 Q HA 0.502 4.842 4.340 0.000 0.000 0.367 269 Q C -1.328 174.504 176.000 -0.279 0.000 0.845 269 Q CA -0.050 55.589 55.803 -0.274 0.000 1.077 269 Q CB 0.941 29.603 28.738 -0.127 0.000 1.409 269 Q HN 0.410 nan 8.270 nan 0.000 0.396 291 H N 2.237 121.368 119.070 0.100 0.000 2.668 291 H HA 0.281 4.837 4.556 0.000 0.000 0.303 291 H C 1.655 177.036 175.328 0.088 0.000 1.074 291 H CA -0.582 55.522 56.048 0.094 0.000 1.406 291 H CB 1.042 30.884 29.762 0.132 0.000 1.442 291 H HN 0.300 nan 8.280 nan 0.000 0.482 292 I N 4.469 125.168 120.570 0.214 0.000 2.237 292 I HA -0.340 3.830 4.170 0.000 0.000 0.245 292 I C 1.028 177.101 176.117 -0.072 0.000 1.013 292 I CA 1.644 62.969 61.300 0.042 0.000 1.298 292 I CB -0.028 38.002 38.000 0.050 0.000 0.995 292 I HN 0.674 nan 8.210 nan 0.000 0.422 293 L N 0.770 121.766 121.223 -0.378 0.000 2.919 293 L HA 0.152 4.492 4.340 0.000 0.000 0.242 293 L C 1.016 177.795 176.870 -0.151 0.000 1.366 293 L CA 0.457 55.120 54.840 -0.295 0.000 1.212 293 L CB -0.481 41.327 42.059 -0.418 0.000 1.604 293 L HN 0.453 nan 8.230 nan 0.000 0.433 294 A N -0.685 122.129 122.820 -0.009 0.000 1.948 294 A HA -0.009 4.311 4.320 0.000 0.000 0.197 294 A C 1.999 179.638 177.584 0.090 0.000 1.911 294 A CA 0.263 52.353 52.037 0.088 0.000 1.011 294 A CB -0.541 18.549 19.000 0.150 0.000 1.119 294 A HN 0.628 nan 8.150 nan 0.000 0.621 295 H N 1.399 120.472 119.070 0.004 0.000 2.457 295 H HA 0.012 4.568 4.556 0.000 0.000 0.297 295 H C 1.818 177.139 175.328 -0.010 0.000 1.092 295 H CA 1.915 57.961 56.048 -0.003 0.000 1.309 295 H CB -0.507 29.252 29.762 -0.004 0.000 1.382 295 H HN 0.364 nan 8.280 nan 0.000 0.535 296 A N 1.319 124.128 122.820 -0.017 0.000 1.851 296 A HA -0.113 4.207 4.320 0.000 0.000 0.216 296 A C 1.729 179.217 177.584 -0.160 0.000 1.195 296 A CA 1.366 53.328 52.037 -0.125 0.000 0.622 296 A CB -0.893 18.120 19.000 0.022 0.000 0.831 296 A HN 0.634 nan 8.150 nan 0.000 0.444 297 S N -0.207 115.448 115.700 -0.075 0.000 2.448 297 S HA 0.313 4.784 4.470 0.000 0.000 0.279 297 S C 0.895 175.462 174.600 -0.055 0.000 1.195 297 S CA 0.274 58.447 58.200 -0.045 0.000 1.051 297 S CB 0.871 64.079 63.200 0.012 0.000 0.948 297 S HN 0.710 nan 8.310 nan 0.000 0.493 298 T N 0.859 115.370 114.554 -0.072 0.000 2.915 298 T HA 0.026 4.376 4.350 0.000 0.000 0.269 298 T C 0.610 175.290 174.700 -0.033 0.000 1.071 298 T CA 0.845 62.904 62.100 -0.069 0.000 1.132 298 T CB -0.402 68.419 68.868 -0.078 0.000 0.878 298 T HN 0.609 nan 8.240 nan 0.000 0.479 299 T N 2.460 117.008 114.554 -0.010 0.000 2.841 299 T HA 0.537 4.887 4.350 0.000 0.000 0.285 299 T C -0.912 173.820 174.700 0.054 0.000 0.991 299 T CA -0.839 61.270 62.100 0.015 0.000 0.966 299 T CB 1.512 70.385 68.868 0.009 0.000 0.962 299 T HN 0.181 nan 8.240 nan 0.000 0.438 300 R N 3.596 124.128 120.500 0.053 0.000 2.337 300 R HA 0.519 4.859 4.340 0.000 0.000 0.319 300 R C -0.735 175.598 176.300 0.055 0.000 0.954 300 R CA -0.575 55.558 56.100 0.055 0.000 0.840 300 R CB 1.671 31.971 30.300 0.001 0.000 1.164 300 R HN 0.557 nan 8.270 nan 0.000 0.472 301 I N 1.142 121.794 120.570 0.136 0.000 2.359 301 I HA 0.195 4.365 4.170 0.000 0.000 0.294 301 I C 0.435 176.647 176.117 0.159 0.000 0.987 301 I CA -0.434 60.973 61.300 0.178 0.000 1.225 301 I CB 1.972 40.165 38.000 0.323 0.000 1.366 301 I HN 0.378 nan 8.210 nan 0.000 0.466 302 S N 6.656 122.419 115.700 0.104 0.000 2.509 302 S HA 0.735 5.206 4.470 0.000 0.000 0.297 302 S C -0.724 173.965 174.600 0.147 0.000 1.118 302 S CA -0.578 57.699 58.200 0.129 0.000 1.074 302 S CB 0.762 63.974 63.200 0.020 0.000 1.038 302 S HN 0.403 nan 8.310 nan 0.000 0.498 303 L N 5.199 126.528 121.223 0.176 0.000 2.362 303 L HA 0.695 5.035 4.340 0.000 0.000 0.275 303 L C -0.217 176.716 176.870 0.104 0.000 0.998 303 L CA -0.809 54.121 54.840 0.150 0.000 0.820 303 L CB 1.888 44.074 42.059 0.211 0.000 1.270 303 L HN 0.683 nan 8.230 nan 0.000 0.415 304 R N 1.198 121.730 120.500 0.053 0.000 2.744 304 R HA 0.613 4.954 4.340 0.000 0.000 0.279 304 R C -1.154 175.129 176.300 -0.029 0.000 0.977 304 R CA -1.127 54.987 56.100 0.023 0.000 0.906 304 R CB 2.019 32.330 30.300 0.018 0.000 1.197 304 R HN 0.195 nan 8.270 nan 0.000 0.463 305 K N 1.119 121.505 120.400 -0.022 0.000 2.174 305 K HA 0.263 4.584 4.320 0.000 0.000 0.275 305 K C 0.294 176.855 176.600 -0.066 0.000 1.015 305 K CA -0.301 55.953 56.287 -0.055 0.000 0.933 305 K CB 1.646 34.135 32.500 -0.019 0.000 1.025 305 K HN 0.988 nan 8.250 nan 0.000 0.463 306 G N 2.448 111.188 108.800 -0.100 0.000 4.098 306 G HA2 0.147 4.107 3.960 0.000 0.000 0.300 306 G HA3 0.147 4.107 3.960 0.000 0.000 0.300 306 G C -0.434 174.429 174.900 -0.061 0.000 1.187 306 G CA -0.328 44.723 45.100 -0.082 0.000 0.964 306 G HN 0.706 nan 8.290 nan 0.000 0.559 307 R N -1.087 119.386 120.500 -0.045 0.000 2.506 307 R HA -0.155 4.185 4.340 0.000 0.000 0.325 307 R C 1.377 177.660 176.300 -0.029 0.000 1.002 307 R CA 0.221 56.303 56.100 -0.029 0.000 0.620 307 R CB -1.501 28.784 30.300 -0.025 0.000 1.773 307 R HN 1.331 nan 8.270 nan 0.000 0.429 308 G N 1.088 109.876 108.800 -0.021 0.000 4.862 308 G HA2 -0.547 3.413 3.960 0.000 0.000 0.344 308 G HA3 -0.547 3.413 3.960 0.000 0.000 0.344 308 G C 0.815 175.702 174.900 -0.021 0.000 1.365 308 G CA 1.475 46.567 45.100 -0.013 0.000 1.066 308 G HN 0.594 nan 8.290 nan 0.000 0.808 309 E N 1.056 121.242 120.200 -0.023 0.000 2.013 309 E HA 0.024 4.374 4.350 0.000 0.000 0.202 309 E C 1.497 178.060 176.600 -0.061 0.000 1.018 309 E CA 1.633 58.019 56.400 -0.024 0.000 0.834 309 E CB -0.408 29.281 29.700 -0.018 0.000 0.770 309 E HN 0.594 nan 8.360 nan 0.000 0.459 310 L N -0.244 120.919 121.223 -0.099 0.000 2.479 310 L HA 0.442 4.783 4.340 0.000 0.000 0.249 310 L C 0.181 176.865 176.870 -0.310 0.000 1.178 310 L CA 0.192 54.914 54.840 -0.197 0.000 0.811 310 L CB 0.509 42.473 42.059 -0.158 0.000 1.187 310 L HN 0.036 nan 8.230 nan 0.000 0.480 311 R N 0.135 120.288 120.500 -0.579 0.000 2.629 311 R HA 0.578 4.919 4.340 0.000 0.000 0.266 311 R C -1.708 174.172 176.300 -0.701 0.000 1.051 311 R CA -0.762 54.936 56.100 -0.669 0.000 0.895 311 R CB 1.932 31.666 30.300 -0.944 0.000 1.246 311 R HN 0.302 nan 8.270 nan 0.000 0.459 312 I N 2.134 122.503 120.570 -0.334 0.000 2.355 312 I HA 0.386 4.556 4.170 0.000 0.000 0.288 312 I C -0.112 175.976 176.117 -0.048 0.000 0.999 312 I CA -0.559 60.640 61.300 -0.168 0.000 1.163 312 I CB 1.395 39.342 38.000 -0.087 0.000 1.316 312 I HN 0.679 nan 8.210 nan 0.000 0.454 313 A N 7.517 130.334 122.820 -0.006 0.000 2.249 313 A HA 0.562 4.882 4.320 0.000 0.000 0.314 313 A C 0.019 177.596 177.584 -0.012 0.000 1.290 313 A CA -0.541 51.474 52.037 -0.037 0.000 0.893 313 A CB 0.757 19.491 19.000 -0.443 0.000 1.165 313 A HN 0.742 nan 8.150 nan 0.000 0.530 314 K N 2.323 122.748 120.400 0.042 0.000 2.280 314 K HA 0.685 5.006 4.320 0.000 0.000 0.234 314 K C -0.987 175.663 176.600 0.084 0.000 1.028 314 K CA -0.799 55.524 56.287 0.061 0.000 0.882 314 K CB 0.920 33.454 32.500 0.057 0.000 1.194 314 K HN 0.524 nan 8.250 nan 0.000 0.458 315 I N 3.047 123.664 120.570 0.080 0.000 2.354 315 I HA 0.097 4.267 4.170 0.000 0.000 0.292 315 I C 0.406 176.569 176.117 0.077 0.000 0.989 315 I CA -0.309 61.037 61.300 0.077 0.000 1.188 315 I CB 0.936 38.974 38.000 0.064 0.000 1.342 315 I HN 0.781 nan 8.210 nan 0.000 0.457 316 Y N 4.465 124.679 120.300 -0.143 0.000 2.269 316 Y HA 0.080 4.631 4.550 0.000 0.000 0.294 316 Y C 0.586 176.407 175.900 -0.133 0.000 1.120 316 Y CA 0.944 58.920 58.100 -0.208 0.000 1.159 316 Y CB 0.496 38.664 38.460 -0.487 0.000 1.024 316 Y HN 0.613 nan 8.280 nan 0.000 0.532 317 D N 0.107 120.470 120.400 -0.062 0.000 2.400 317 D HA 0.192 4.832 4.640 0.000 0.000 0.197 317 D C -1.801 174.478 176.300 -0.034 0.000 1.295 317 D CA 0.029 53.967 54.000 -0.103 0.000 0.878 317 D CB 0.885 41.575 40.800 -0.183 0.000 1.659 317 D HN 0.010 nan 8.370 nan 0.000 0.546 318 S N 3.581 119.267 115.700 -0.023 0.000 2.584 318 S HA 0.428 4.898 4.470 0.000 0.000 0.280 318 S C -2.770 171.825 174.600 -0.007 0.000 1.162 318 S CA -0.717 57.479 58.200 -0.008 0.000 0.951 318 S CB 2.163 65.371 63.200 0.013 0.000 1.108 318 S HN 0.337 nan 8.310 nan 0.000 0.464 319 P HA -0.067 nan 4.420 nan 0.000 0.263 319 P C -0.371 176.931 177.300 0.003 0.000 1.145 319 P CA 0.902 63.998 63.100 -0.006 0.000 0.755 319 P CB -0.122 31.574 31.700 -0.007 0.000 0.746 320 E N 0.094 120.296 120.200 0.004 0.000 2.230 320 E HA -0.241 4.109 4.350 0.000 0.000 0.206 320 E C 0.003 176.612 176.600 0.014 0.000 1.309 320 E CA 0.148 56.554 56.400 0.010 0.000 0.697 320 E CB -1.401 28.308 29.700 0.015 0.000 1.146 320 E HN 0.527 nan 8.360 nan 0.000 0.363 321 M N -0.984 118.621 119.600 0.009 0.000 2.105 321 M HA 0.531 5.011 4.480 0.000 0.000 0.350 321 M C -2.515 173.795 176.300 0.018 0.000 1.308 321 M CA -1.819 53.490 55.300 0.015 0.000 1.108 321 M CB 0.402 33.003 32.600 0.002 0.000 1.622 321 M HN -0.287 nan 8.290 nan 0.000 0.468 322 P HA 0.232 nan 4.420 nan 0.000 0.276 322 P C -0.294 177.024 177.300 0.030 0.000 1.230 322 P CA -0.208 62.910 63.100 0.030 0.000 0.776 322 P CB 0.966 32.690 31.700 0.040 0.000 0.888 323 E N 0.826 121.040 120.200 0.023 0.000 2.204 323 E HA -0.105 4.245 4.350 0.000 0.000 0.194 323 E C 0.829 177.445 176.600 0.027 0.000 0.989 323 E CA 0.684 57.097 56.400 0.021 0.000 0.824 323 E CB -0.420 29.289 29.700 0.016 0.000 0.756 323 E HN 0.544 nan 8.360 nan 0.000 0.477 324 N N 1.496 120.214 118.700 0.030 0.000 2.340 324 N HA -0.037 4.703 4.740 0.000 0.000 0.236 324 N C 0.067 175.600 175.510 0.039 0.000 1.296 324 N CA 0.335 53.404 53.050 0.032 0.000 0.896 324 N CB 0.791 39.299 38.487 0.034 0.000 1.127 324 N HN -0.008 nan 8.380 nan 0.000 0.442 325 E N -0.974 119.246 120.200 0.035 0.000 2.243 325 E HA 0.642 4.992 4.350 0.000 0.000 0.260 325 E C -0.890 175.735 176.600 0.042 0.000 0.985 325 E CA -1.198 55.222 56.400 0.034 0.000 0.858 325 E CB 1.693 31.404 29.700 0.018 0.000 1.210 325 E HN 0.745 nan 8.360 nan 0.000 0.411 326 A N 0.742 123.584 122.820 0.037 0.000 2.342 326 A HA 0.539 4.859 4.320 0.000 0.000 0.323 326 A C -0.716 176.891 177.584 0.039 0.000 1.125 326 A CA -0.561 51.514 52.037 0.062 0.000 0.785 326 A CB 1.408 20.453 19.000 0.075 0.000 1.221 326 A HN 0.435 nan 8.150 nan 0.000 0.463 327 T N 3.308 117.897 114.554 0.059 0.000 2.893 327 T HA 0.541 4.891 4.350 0.000 0.000 0.324 327 T C -0.720 174.022 174.700 0.071 0.000 1.082 327 T CA 0.014 62.109 62.100 -0.009 0.000 0.983 327 T CB -0.639 68.221 68.868 -0.013 0.000 1.005 327 T HN 0.555 nan 8.240 nan 0.000 0.475 328 F N 1.359 121.291 119.950 -0.029 0.000 2.556 328 F HA 0.966 5.494 4.527 0.000 0.000 0.327 328 F C -0.242 175.573 175.800 0.026 0.000 1.059 328 F CA -1.657 56.355 58.000 0.020 0.000 0.953 328 F CB 0.935 39.965 39.000 0.050 0.000 1.227 328 F HN 0.481 nan 8.300 nan 0.000 0.478 329 A N 2.002 124.950 122.820 0.214 0.000 2.350 329 A HA 0.904 5.224 4.320 0.000 0.000 0.318 329 A C -1.171 176.559 177.584 0.243 0.000 1.132 329 A CA -0.814 51.289 52.037 0.110 0.000 0.811 329 A CB 1.177 20.221 19.000 0.073 0.000 1.313 329 A HN 0.873 nan 8.150 nan 0.000 0.454 330 I N -1.160 119.507 120.570 0.163 0.000 2.608 330 I HA 0.862 5.032 4.170 0.000 0.000 0.295 330 I C 0.101 176.287 176.117 0.114 0.000 1.049 330 I CA -0.432 60.978 61.300 0.183 0.000 1.063 330 I CB 1.658 39.779 38.000 0.201 0.000 1.248 330 I HN 0.841 nan 8.210 nan 0.000 0.424 331 T N 0.684 115.304 114.554 0.110 0.000 2.645 331 T HA 0.749 5.099 4.350 0.000 0.000 0.300 331 T C 0.782 175.523 174.700 0.068 0.000 1.210 331 T CA -0.192 61.953 62.100 0.074 0.000 1.034 331 T CB 0.925 69.832 68.868 0.064 0.000 1.537 331 T HN 0.841 nan 8.240 nan 0.000 0.492 332 A N 0.100 122.947 122.820 0.044 0.000 1.972 332 A HA 0.306 4.626 4.320 0.000 0.000 0.219 332 A C 2.017 179.632 177.584 0.051 0.000 1.169 332 A CA 1.544 53.596 52.037 0.026 0.000 0.635 332 A CB -1.422 17.583 19.000 0.008 0.000 0.810 332 A HN 1.346 nan 8.150 nan 0.000 0.446 333 G N -0.797 108.050 108.800 0.078 0.000 3.374 333 G HA2 0.481 4.442 3.960 0.000 0.000 0.252 333 G HA3 0.481 4.442 3.960 0.000 0.000 0.252 333 G C 0.874 175.884 174.900 0.184 0.000 1.326 333 G CA 0.558 45.734 45.100 0.127 0.000 1.133 333 G HN 1.481 nan 8.290 nan 0.000 0.528 334 G N -0.139 108.755 108.800 0.156 0.000 2.584 334 G HA2 -0.166 3.794 3.960 0.000 0.000 0.229 334 G HA3 -0.166 3.794 3.960 0.000 0.000 0.229 334 G C -0.377 174.636 174.900 0.188 0.000 1.320 334 G CA -0.360 44.849 45.100 0.183 0.000 0.891 334 G HN 0.419 nan 8.290 nan 0.000 0.573 335 I N 2.012 122.701 120.570 0.199 0.000 2.532 335 I HA 0.685 4.855 4.170 0.000 0.000 0.292 335 I C 1.209 177.448 176.117 0.203 0.000 1.014 335 I CA 0.965 62.396 61.300 0.219 0.000 1.340 335 I CB 1.114 39.213 38.000 0.165 0.000 1.422 335 I HN 1.338 nan 8.210 nan 0.000 0.528 336 G N 3.399 112.333 108.800 0.223 0.000 2.660 336 G HA2 0.376 4.336 3.960 0.000 0.000 0.290 336 G HA3 0.376 4.336 3.960 0.000 0.000 0.290 336 G C -1.643 173.371 174.900 0.190 0.000 1.432 336 G CA -0.763 44.437 45.100 0.166 0.000 0.807 336 G HN 0.445 nan 8.290 nan 0.000 0.485 337 D N 0.402 120.883 120.400 0.136 0.000 2.414 337 D HA 0.410 5.050 4.640 0.000 0.000 0.242 337 D C 0.542 176.901 176.300 0.097 0.000 1.129 337 D CA 0.511 54.587 54.000 0.128 0.000 0.885 337 D CB 1.654 42.506 40.800 0.087 0.000 1.198 337 D HN 0.564 nan 8.370 nan 0.000 0.437 338 A N 2.589 125.460 122.820 0.086 0.000 2.309 338 A HA 0.306 4.627 4.320 0.000 0.000 0.290 338 A C 0.607 178.211 177.584 0.033 0.000 1.206 338 A CA -0.577 51.487 52.037 0.047 0.000 0.850 338 A CB 0.336 19.347 19.000 0.019 0.000 1.118 338 A HN 0.540 nan 8.150 nan 0.000 0.523 339 K N 2.560 122.975 120.400 0.025 0.000 2.520 339 K HA 0.446 4.766 4.320 0.000 0.000 0.256 339 K C 0.275 176.882 176.600 0.011 0.000 1.033 339 K CA -0.792 55.506 56.287 0.018 0.000 1.007 339 K CB 0.371 32.880 32.500 0.015 0.000 1.330 339 K HN 0.676 nan 8.250 nan 0.000 0.507 340 E N 0.000 120.205 120.200 0.009 0.000 2.725 340 E HA 0.000 4.350 4.350 0.000 0.000 0.291 340 E CA 0.000 56.404 56.400 0.006 0.000 0.976 340 E CB 0.000 29.703 29.700 0.005 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440