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 1a97_1_C DATA FIRST_RESID 3 DATA SEQUENCE EKYIVTWDML QIHARKLASR LMPSEQWKGI IAVSRGGLVP GALLARELGI DATA SEQUENCE RHVDTVAISS YDHDNQRELK VLKRAEGDGE GFIVIDDLVD TGGTAVAIRE DATA SEQUENCE MYPKAHFVTI FAKPAGRPLV DDYVVDIPQD TWIEQPWDMG VVFVPPIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.650 176.600 0.083 0.000 1.382 3 E CA 0.000 56.426 56.400 0.044 0.000 0.976 3 E CB 0.000 29.726 29.700 0.043 0.000 0.812 4 K N 0.931 121.377 120.400 0.078 0.000 2.324 4 K HA 0.821 5.141 4.320 -0.000 0.000 0.253 4 K C -1.072 175.587 176.600 0.098 0.000 0.932 4 K CA -0.894 55.464 56.287 0.118 0.000 0.799 4 K CB 1.584 34.139 32.500 0.092 0.000 1.154 4 K HN 1.187 nan 8.250 nan 0.000 0.425 5 Y N 3.990 124.258 120.300 -0.052 0.000 2.504 5 Y HA 0.405 4.955 4.550 -0.000 0.000 0.339 5 Y C -0.129 175.674 175.900 -0.162 0.000 0.974 5 Y CA -1.596 56.431 58.100 -0.121 0.000 1.232 5 Y CB 0.515 38.856 38.460 -0.198 0.000 1.108 5 Y HN 0.527 nan 8.280 nan 0.000 0.509 6 I N 7.358 127.712 120.570 -0.360 0.000 2.471 6 I HA 0.125 4.295 4.170 -0.000 0.000 0.286 6 I C -0.340 175.544 176.117 -0.389 0.000 1.079 6 I CA -0.353 60.763 61.300 -0.307 0.000 1.398 6 I CB 0.633 38.497 38.000 -0.228 0.000 1.403 6 I HN 0.267 nan 8.210 nan 0.000 0.530 7 V N 6.120 125.860 119.914 -0.291 0.000 2.407 7 V HA 0.324 4.444 4.120 -0.000 0.000 0.291 7 V C 0.517 176.458 176.094 -0.254 0.000 1.018 7 V CA -0.662 61.513 62.300 -0.209 0.000 0.842 7 V CB 1.779 33.517 31.823 -0.141 0.000 0.996 7 V HN 0.920 nan 8.190 nan 0.000 0.426 8 T N -0.096 114.355 114.554 -0.171 0.000 2.862 8 T HA 0.300 4.650 4.350 -0.000 0.000 0.276 8 T C 0.766 175.400 174.700 -0.109 0.000 0.974 8 T CA -0.313 61.691 62.100 -0.160 0.000 0.966 8 T CB 1.047 69.891 68.868 -0.040 0.000 1.072 8 T HN 0.514 nan 8.240 nan 0.000 0.538 9 W N 0.228 121.528 121.300 0.001 0.000 2.358 9 W HA -0.007 4.653 4.660 -0.000 0.000 0.303 9 W C 2.170 178.694 176.519 0.007 0.000 1.208 9 W CA 0.805 58.169 57.345 0.032 0.000 1.274 9 W CB -0.345 29.142 29.460 0.045 0.000 1.138 9 W HN 0.708 nan 8.180 nan 0.000 0.515 10 D N -0.172 120.359 120.400 0.219 0.000 2.104 10 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 10 D C 2.107 178.409 176.300 0.003 0.000 0.994 10 D CA 1.511 55.568 54.000 0.095 0.000 0.830 10 D CB -0.464 40.373 40.800 0.060 0.000 0.959 10 D HN 0.082 nan 8.370 nan 0.000 0.452 11 M N 0.103 119.676 119.600 -0.044 0.000 2.200 11 M HA -0.042 4.438 4.480 -0.000 0.000 0.265 11 M C 2.287 178.368 176.300 -0.365 0.000 1.066 11 M CA 0.499 55.677 55.300 -0.204 0.000 1.127 11 M CB -0.940 31.592 32.600 -0.114 0.000 1.379 11 M HN 0.043 nan 8.290 nan 0.000 0.420 12 L N 0.776 121.955 121.223 -0.072 0.000 2.017 12 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 12 L C 2.497 179.379 176.870 0.020 0.000 1.073 12 L CA 1.949 56.820 54.840 0.051 0.000 0.745 12 L CB -0.847 41.304 42.059 0.154 0.000 0.894 12 L HN 0.380 nan 8.230 nan 0.000 0.432 13 Q N -0.616 119.216 119.800 0.052 0.000 2.124 13 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 13 Q C 2.241 178.234 176.000 -0.011 0.000 0.977 13 Q CA 2.024 57.861 55.803 0.056 0.000 0.850 13 Q CB -0.170 28.618 28.738 0.082 0.000 0.901 13 Q HN 0.672 nan 8.270 nan 0.000 0.429 14 I N 0.140 120.649 120.570 -0.102 0.000 2.252 14 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 14 I C 2.041 178.127 176.117 -0.052 0.000 1.102 14 I CA 0.971 62.206 61.300 -0.109 0.000 1.385 14 I CB -0.365 37.528 38.000 -0.178 0.000 1.064 14 I HN 0.327 nan 8.210 nan 0.000 0.414 15 H N 0.673 119.734 119.070 -0.015 0.000 2.357 15 H HA 0.000 4.556 4.556 -0.000 0.000 0.301 15 H C 2.354 177.636 175.328 -0.077 0.000 1.082 15 H CA 1.353 57.354 56.048 -0.078 0.000 1.342 15 H CB -0.564 29.088 29.762 -0.182 0.000 1.389 15 H HN 0.326 nan 8.280 nan 0.000 0.511 16 A N 1.300 124.159 122.820 0.066 0.000 1.933 16 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 16 A C 2.459 180.057 177.584 0.023 0.000 1.175 16 A CA 1.307 53.365 52.037 0.034 0.000 0.628 16 A CB -0.347 18.685 19.000 0.054 0.000 0.814 16 A HN 0.288 nan 8.150 nan 0.000 0.444 17 R N -0.844 119.672 120.500 0.026 0.000 2.153 17 R HA -0.038 4.302 4.340 -0.000 0.000 0.218 17 R C 2.504 178.816 176.300 0.019 0.000 1.072 17 R CA 1.316 57.428 56.100 0.021 0.000 0.990 17 R CB -0.203 30.108 30.300 0.018 0.000 0.889 17 R HN 0.543 nan 8.270 nan 0.000 0.452 18 K N 0.736 121.150 120.400 0.023 0.000 2.167 18 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 18 K C 1.784 178.384 176.600 -0.001 0.000 1.052 18 K CA 0.959 57.255 56.287 0.015 0.000 0.956 18 K CB -0.488 32.029 32.500 0.028 0.000 0.735 18 K HN 0.065 nan 8.250 nan 0.000 0.451 19 L N -0.015 121.203 121.223 -0.008 0.000 2.240 19 L HA 0.310 4.650 4.340 -0.000 0.000 0.211 19 L C 2.631 179.501 176.870 0.001 0.000 1.106 19 L CA 1.674 56.502 54.840 -0.022 0.000 0.793 19 L CB -0.284 41.747 42.059 -0.045 0.000 0.927 19 L HN 0.325 nan 8.230 nan 0.000 0.446 20 A N -0.904 121.921 122.820 0.009 0.000 1.968 20 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 20 A C 2.429 180.041 177.584 0.045 0.000 1.169 20 A CA 1.461 53.512 52.037 0.023 0.000 0.638 20 A CB -0.885 18.128 19.000 0.021 0.000 0.812 20 A HN 0.611 nan 8.150 nan 0.000 0.446 21 S N -0.044 115.677 115.700 0.035 0.000 2.423 21 S HA -0.132 4.338 4.470 -0.000 0.000 0.231 21 S C 1.906 176.534 174.600 0.047 0.000 1.014 21 S CA 1.034 59.256 58.200 0.037 0.000 0.965 21 S CB -0.388 62.826 63.200 0.023 0.000 0.785 21 S HN 0.633 nan 8.310 nan 0.000 0.495 22 R N 0.779 121.309 120.500 0.050 0.000 2.119 22 R HA 0.267 4.607 4.340 -0.000 0.000 0.222 22 R C 1.639 178.013 176.300 0.123 0.000 1.088 22 R CA 0.814 56.953 56.100 0.065 0.000 0.984 22 R CB -0.498 29.833 30.300 0.051 0.000 0.884 22 R HN 0.414 nan 8.270 nan 0.000 0.447 23 L N 1.025 122.342 121.223 0.156 0.000 2.711 23 L HA 0.064 4.404 4.340 -0.000 0.000 0.242 23 L C 0.449 177.553 176.870 0.391 0.000 1.153 23 L CA 0.054 55.081 54.840 0.311 0.000 0.898 23 L CB -0.231 41.928 42.059 0.166 0.000 1.044 23 L HN 0.098 nan 8.230 nan 0.000 0.437 24 M N 0.260 119.973 119.600 0.188 0.000 2.314 24 M HA 0.369 4.849 4.480 -0.000 0.000 0.342 24 M C -1.947 174.368 176.300 0.026 0.000 1.171 24 M CA -2.028 53.337 55.300 0.110 0.000 1.098 24 M CB 0.601 33.239 32.600 0.062 0.000 1.559 24 M HN -0.222 nan 8.290 nan 0.000 0.459 25 P HA 0.199 nan 4.420 nan 0.000 0.274 25 P C 0.360 177.645 177.300 -0.025 0.000 1.260 25 P CA -0.219 62.856 63.100 -0.041 0.000 0.793 25 P CB 0.430 32.073 31.700 -0.094 0.000 1.048 26 S N -1.498 114.217 115.700 0.025 0.000 2.503 26 S HA -0.004 4.466 4.470 -0.000 0.000 0.217 26 S C 1.164 175.769 174.600 0.009 0.000 0.999 26 S CA 0.182 58.460 58.200 0.131 0.000 0.914 26 S CB -0.564 62.715 63.200 0.131 0.000 0.782 26 S HN 0.295 nan 8.310 nan 0.000 0.520 27 E N 2.330 122.476 120.200 -0.091 0.000 2.347 27 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 27 E C 2.011 178.480 176.600 -0.219 0.000 1.008 27 E CA 1.089 57.418 56.400 -0.117 0.000 0.852 27 E CB -0.376 29.263 29.700 -0.102 0.000 0.783 27 E HN 0.954 nan 8.360 nan 0.000 0.505 28 Q N -0.613 118.934 119.800 -0.422 0.000 2.472 28 Q HA -0.048 4.292 4.340 -0.000 0.000 0.208 28 Q C -0.295 175.294 176.000 -0.685 0.000 0.958 28 Q CA 0.236 55.660 55.803 -0.631 0.000 0.932 28 Q CB -0.031 28.180 28.738 -0.878 0.000 1.007 28 Q HN 0.245 nan 8.270 nan 0.000 0.508 29 W N -0.193 121.033 121.300 -0.122 0.000 2.573 29 W HA 0.575 5.235 4.660 -0.000 0.000 0.326 29 W C 0.877 177.233 176.519 -0.271 0.000 1.049 29 W CA -0.591 56.646 57.345 -0.179 0.000 1.220 29 W CB 1.578 30.957 29.460 -0.135 0.000 1.373 29 W HN -0.148 nan 8.180 nan 0.000 0.507 30 K N 1.795 122.058 120.400 -0.230 0.000 2.262 30 K HA 0.555 4.875 4.320 -0.000 0.000 0.200 30 K C 0.744 176.959 176.600 -0.641 0.000 1.049 30 K CA 1.113 57.111 56.287 -0.481 0.000 0.979 30 K CB -0.033 32.084 32.500 -0.638 0.000 0.773 30 K HN 0.800 nan 8.250 nan 0.000 0.474 31 G N -1.339 107.024 108.800 -0.727 0.000 2.427 31 G HA2 0.506 4.466 3.960 -0.000 0.000 0.306 31 G HA3 0.506 4.466 3.960 -0.000 0.000 0.306 31 G C -1.826 173.029 174.900 -0.074 0.000 1.280 31 G CA -0.406 44.516 45.100 -0.297 0.000 0.837 31 G HN 0.196 nan 8.290 nan 0.000 0.482 32 I N 0.329 121.013 120.570 0.190 0.000 2.582 32 I HA 0.471 4.641 4.170 -0.000 0.000 0.292 32 I C -0.861 175.371 176.117 0.192 0.000 1.066 32 I CA -0.739 60.645 61.300 0.141 0.000 1.053 32 I CB 2.437 40.450 38.000 0.023 0.000 1.241 32 I HN 0.253 nan 8.210 nan 0.000 0.421 33 I N 5.090 125.720 120.570 0.101 0.000 2.382 33 I HA 0.496 4.666 4.170 -0.000 0.000 0.285 33 I C 0.175 176.261 176.117 -0.052 0.000 1.007 33 I CA -0.431 60.849 61.300 -0.033 0.000 1.142 33 I CB 1.673 39.517 38.000 -0.261 0.000 1.289 33 I HN 0.585 nan 8.210 nan 0.000 0.453 34 A N 6.426 129.225 122.820 -0.035 0.000 2.301 34 A HA 0.617 4.937 4.320 -0.000 0.000 0.312 34 A C -0.208 177.362 177.584 -0.024 0.000 1.182 34 A CA -0.460 51.563 52.037 -0.023 0.000 0.826 34 A CB 0.891 19.875 19.000 -0.028 0.000 1.134 34 A HN 0.472 nan 8.150 nan 0.000 0.501 35 V N 3.226 123.143 119.914 0.005 0.000 2.387 35 V HA 0.154 4.274 4.120 -0.000 0.000 0.260 35 V C 1.066 177.157 176.094 -0.004 0.000 1.054 35 V CA -0.008 62.302 62.300 0.016 0.000 0.967 35 V CB 0.550 32.414 31.823 0.068 0.000 1.036 35 V HN 0.927 nan 8.190 nan 0.000 0.481 36 S N 5.008 120.699 115.700 -0.017 0.000 2.549 36 S HA 0.218 4.688 4.470 -0.000 0.000 0.283 36 S C 1.197 175.785 174.600 -0.020 0.000 1.320 36 S CA -0.182 57.997 58.200 -0.035 0.000 1.058 36 S CB 0.359 63.541 63.200 -0.029 0.000 0.882 36 S HN 0.739 nan 8.310 nan 0.000 0.498 37 R N 3.172 123.650 120.500 -0.038 0.000 2.254 37 R HA 0.164 4.504 4.340 -0.000 0.000 0.193 37 R C 2.405 178.582 176.300 -0.205 0.000 0.929 37 R CA 0.565 56.597 56.100 -0.113 0.000 1.038 37 R CB -0.410 29.820 30.300 -0.117 0.000 1.009 37 R HN 0.744 nan 8.270 nan 0.000 0.512 38 G N 0.673 109.417 108.800 -0.094 0.000 2.450 38 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 38 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 38 G C 1.224 176.080 174.900 -0.074 0.000 1.130 38 G CA 0.956 46.029 45.100 -0.045 0.000 0.760 38 G HN 0.429 nan 8.290 nan 0.000 0.557 39 G N -0.153 108.621 108.800 -0.043 0.000 3.141 39 G HA2 0.281 4.241 3.960 -0.000 0.000 0.218 39 G HA3 0.281 4.241 3.960 -0.000 0.000 0.218 39 G C 1.490 176.352 174.900 -0.064 0.000 1.170 39 G CA -0.189 44.901 45.100 -0.016 0.000 0.769 39 G HN 0.399 nan 8.290 nan 0.000 0.546 40 L N -0.072 121.063 121.223 -0.147 0.000 2.023 40 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 40 L C 2.842 179.650 176.870 -0.103 0.000 1.073 40 L CA 0.655 55.416 54.840 -0.132 0.000 0.745 40 L CB -0.509 41.448 42.059 -0.170 0.000 0.900 40 L HN 0.084 nan 8.230 nan 0.000 0.435 41 V N -0.024 119.795 119.914 -0.159 0.000 2.307 41 V HA -0.142 3.978 4.120 -0.000 0.000 0.245 41 V C -0.227 175.916 176.094 0.081 0.000 1.045 41 V CA 1.888 64.191 62.300 0.005 0.000 1.024 41 V CB -1.554 30.343 31.823 0.123 0.000 0.651 41 V HN 0.305 nan 8.190 nan 0.000 0.449 42 P HA -0.092 nan 4.420 nan 0.000 0.217 42 P C 1.721 179.043 177.300 0.036 0.000 1.150 42 P CA 1.776 64.931 63.100 0.091 0.000 0.832 42 P CB -0.293 31.463 31.700 0.093 0.000 0.787 43 G N 0.079 108.885 108.800 0.010 0.000 2.422 43 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 43 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 43 G C 1.627 176.526 174.900 -0.000 0.000 1.146 43 G CA 0.856 45.952 45.100 -0.006 0.000 0.769 43 G HN 0.303 nan 8.290 nan 0.000 0.547 44 A N 0.366 123.190 122.820 0.006 0.000 1.969 44 A HA 0.169 4.489 4.320 -0.000 0.000 0.218 44 A C 2.400 179.997 177.584 0.022 0.000 1.169 44 A CA 1.004 53.047 52.037 0.010 0.000 0.635 44 A CB -0.282 18.724 19.000 0.009 0.000 0.810 44 A HN 0.361 nan 8.150 nan 0.000 0.445 45 L N -0.723 120.523 121.223 0.039 0.000 2.072 45 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 45 L C 2.521 179.407 176.870 0.025 0.000 1.079 45 L CA 0.851 55.717 54.840 0.044 0.000 0.752 45 L CB -0.512 41.591 42.059 0.072 0.000 0.906 45 L HN 0.371 nan 8.230 nan 0.000 0.436 46 L N -0.284 120.946 121.223 0.012 0.000 2.046 46 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 46 L C 2.917 179.786 176.870 -0.002 0.000 1.077 46 L CA 1.165 56.001 54.840 -0.006 0.000 0.747 46 L CB -0.818 41.218 42.059 -0.039 0.000 0.896 46 L HN 0.237 nan 8.230 nan 0.000 0.432 47 A N -0.082 122.738 122.820 -0.000 0.000 1.940 47 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 47 A C 2.491 180.086 177.584 0.017 0.000 1.176 47 A CA 1.673 53.716 52.037 0.009 0.000 0.631 47 A CB -0.559 18.447 19.000 0.010 0.000 0.814 47 A HN 0.283 nan 8.150 nan 0.000 0.446 48 R N -0.213 120.296 120.500 0.016 0.000 2.057 48 R HA -0.102 4.238 4.340 -0.000 0.000 0.229 48 R C 1.754 178.066 176.300 0.019 0.000 1.136 48 R CA 1.699 57.809 56.100 0.016 0.000 0.952 48 R CB -0.442 29.867 30.300 0.015 0.000 0.848 48 R HN 0.516 nan 8.270 nan 0.000 0.430 49 E N 0.877 121.089 120.200 0.021 0.000 2.110 49 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 49 E C 2.090 178.709 176.600 0.033 0.000 0.988 49 E CA 0.902 57.316 56.400 0.024 0.000 0.804 49 E CB -0.139 29.575 29.700 0.024 0.000 0.745 49 E HN 0.396 nan 8.360 nan 0.000 0.458 50 L N -0.604 120.642 121.223 0.038 0.000 2.446 50 L HA 0.139 4.479 4.340 -0.000 0.000 0.219 50 L C 1.334 178.236 176.870 0.053 0.000 1.116 50 L CA 0.483 55.358 54.840 0.060 0.000 0.844 50 L CB -0.164 41.942 42.059 0.078 0.000 0.970 50 L HN 0.222 nan 8.230 nan 0.000 0.457 51 G N 1.270 110.093 108.800 0.038 0.000 2.147 51 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 51 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 51 G C 0.136 175.058 174.900 0.036 0.000 1.005 51 G CA -0.191 44.929 45.100 0.032 0.000 0.713 51 G HN 0.295 nan 8.290 nan 0.000 0.515 52 I N 0.115 120.710 120.570 0.042 0.000 2.325 52 I HA 0.502 4.672 4.170 -0.000 0.000 0.291 52 I C 1.640 177.787 176.117 0.050 0.000 1.019 52 I CA 0.070 61.400 61.300 0.049 0.000 1.302 52 I CB 1.027 39.057 38.000 0.051 0.000 1.401 52 I HN 0.208 nan 8.210 nan 0.000 0.485 53 R N 3.661 124.197 120.500 0.061 0.000 2.223 53 R HA -0.004 4.336 4.340 -0.000 0.000 0.198 53 R C 0.896 177.238 176.300 0.071 0.000 0.984 53 R CA 0.442 56.573 56.100 0.053 0.000 1.018 53 R CB -0.789 29.538 30.300 0.045 0.000 0.945 53 R HN 0.749 nan 8.270 nan 0.000 0.479 54 H N 0.595 119.675 119.070 0.015 0.000 3.157 54 H HA 0.476 5.032 4.556 -0.000 0.000 0.260 54 H C -1.144 174.217 175.328 0.056 0.000 1.232 54 H CA 0.063 56.133 56.048 0.038 0.000 1.488 54 H CB 0.287 30.067 29.762 0.031 0.000 1.548 54 H HN 0.112 nan 8.280 nan 0.000 0.487 55 V N 5.152 125.025 119.914 -0.068 0.000 2.588 55 V HA 0.260 4.380 4.120 -0.000 0.000 0.304 55 V C -0.162 175.883 176.094 -0.082 0.000 1.042 55 V CA -0.795 61.497 62.300 -0.013 0.000 0.877 55 V CB 1.837 33.654 31.823 -0.010 0.000 0.996 55 V HN 0.747 nan 8.190 nan 0.000 0.425 56 D N 1.902 122.289 120.400 -0.021 0.000 2.758 56 D HA 0.900 5.539 4.640 -0.000 0.000 0.262 56 D C -0.111 176.166 176.300 -0.038 0.000 1.113 56 D CA 0.468 54.439 54.000 -0.047 0.000 1.114 56 D CB 2.389 43.169 40.800 -0.033 0.000 1.363 56 D HN 0.893 nan 8.370 nan 0.000 0.617 57 T N -1.321 113.209 114.554 -0.040 0.000 2.843 57 T HA 0.596 4.946 4.350 -0.000 0.000 0.302 57 T C -1.384 173.305 174.700 -0.018 0.000 1.232 57 T CA -0.646 61.434 62.100 -0.035 0.000 1.009 57 T CB 1.212 70.063 68.868 -0.029 0.000 1.254 57 T HN 0.257 nan 8.240 nan 0.000 0.504 58 V N 1.667 121.578 119.914 -0.006 0.000 2.498 58 V HA 0.737 4.857 4.120 -0.000 0.000 0.283 58 V C -0.293 175.815 176.094 0.024 0.000 1.015 58 V CA -0.362 61.960 62.300 0.037 0.000 0.867 58 V CB 0.434 32.313 31.823 0.095 0.000 1.025 58 V HN 1.511 nan 8.190 nan 0.000 0.441 59 A N 6.336 129.167 122.820 0.017 0.000 2.309 59 A HA 0.838 5.158 4.320 -0.000 0.000 0.290 59 A C -0.048 177.543 177.584 0.012 0.000 1.206 59 A CA 0.393 52.435 52.037 0.010 0.000 0.850 59 A CB 0.680 19.682 19.000 0.004 0.000 1.118 59 A HN 2.060 nan 8.150 nan 0.000 0.523 60 I N 1.094 121.672 120.570 0.013 0.000 2.410 60 I HA 0.814 4.984 4.170 -0.000 0.000 0.286 60 I C 0.473 176.597 176.117 0.011 0.000 1.009 60 I CA -0.146 61.160 61.300 0.011 0.000 1.111 60 I CB 0.507 38.514 38.000 0.012 0.000 1.262 60 I HN 1.187 nan 8.210 nan 0.000 0.443 61 S N 3.338 119.042 115.700 0.007 0.000 2.499 61 S HA 0.859 5.329 4.470 -0.000 0.000 0.279 61 S C 0.380 174.980 174.600 -0.001 0.000 1.219 61 S CA 0.118 58.323 58.200 0.007 0.000 1.062 61 S CB 0.387 63.592 63.200 0.009 0.000 0.978 61 S HN 2.344 nan 8.310 nan 0.000 0.489 62 S N 1.024 116.721 115.700 -0.005 0.000 2.664 62 S HA 0.644 5.114 4.470 -0.000 0.000 0.262 62 S C -0.313 174.254 174.600 -0.056 0.000 1.229 62 S CA -0.529 57.656 58.200 -0.025 0.000 1.151 62 S CB -0.429 62.765 63.200 -0.011 0.000 1.054 62 S HN 1.599 nan 8.310 nan 0.000 0.483 63 Y N 1.237 121.472 120.300 -0.109 0.000 2.367 63 Y HA 0.629 5.179 4.550 -0.000 0.000 0.342 63 Y C -0.464 175.177 175.900 -0.431 0.000 0.979 63 Y CA -1.468 56.506 58.100 -0.211 0.000 1.161 63 Y CB -0.129 38.226 38.460 -0.175 0.000 1.155 63 Y HN 0.660 nan 8.280 nan 0.000 0.503 64 D N 2.789 123.004 120.400 -0.309 0.000 2.295 64 D HA 0.302 4.942 4.640 -0.000 0.000 0.248 64 D C -0.539 175.587 176.300 -0.290 0.000 1.154 64 D CA 0.323 54.163 54.000 -0.267 0.000 0.857 64 D CB 0.379 41.124 40.800 -0.092 0.000 1.117 64 D HN 0.654 nan 8.370 nan 0.000 0.468 65 H N 3.126 122.203 119.070 0.013 0.000 2.691 65 H HA 0.182 4.738 4.556 -0.000 0.000 0.281 65 H C 0.328 175.661 175.328 0.008 0.000 1.121 65 H CA -0.499 55.555 56.048 0.009 0.000 1.254 65 H CB 0.822 30.588 29.762 0.008 0.000 1.390 65 H HN 0.355 nan 8.280 nan 0.000 0.491 66 D N 1.750 122.214 120.400 0.107 0.000 4.541 66 D HA -0.302 4.338 4.640 -0.000 0.000 0.209 66 D C 1.240 177.567 176.300 0.043 0.000 0.584 66 D CA 2.416 56.453 54.000 0.062 0.000 1.297 66 D CB -0.744 40.090 40.800 0.057 0.000 0.807 66 D HN 0.670 nan 8.370 nan 0.000 0.433 67 N N 1.369 120.096 118.700 0.045 0.000 2.177 67 N HA 0.034 4.774 4.740 -0.000 0.000 0.218 67 N C -0.382 175.147 175.510 0.032 0.000 1.182 67 N CA 0.070 53.139 53.050 0.031 0.000 0.882 67 N CB 0.823 39.325 38.487 0.024 0.000 1.052 67 N HN 0.588 nan 8.380 nan 0.000 0.519 68 Q N 0.470 120.298 119.800 0.046 0.000 2.331 68 Q HA 0.403 4.743 4.340 -0.000 0.000 0.272 68 Q C -1.200 174.815 176.000 0.026 0.000 1.062 68 Q CA -0.686 55.142 55.803 0.042 0.000 0.806 68 Q CB 2.382 31.154 28.738 0.057 0.000 1.312 68 Q HN 0.066 nan 8.270 nan 0.000 0.431 69 R N 1.785 122.286 120.500 0.001 0.000 2.404 69 R HA 0.197 4.537 4.340 -0.000 0.000 0.291 69 R C -0.620 175.670 176.300 -0.016 0.000 1.025 69 R CA -0.335 55.742 56.100 -0.039 0.000 0.991 69 R CB 1.247 31.529 30.300 -0.029 0.000 1.053 69 R HN 0.574 nan 8.270 nan 0.000 0.479 70 E N 3.991 124.156 120.200 -0.057 0.000 2.267 70 E HA 0.093 4.443 4.350 -0.000 0.000 0.241 70 E C -0.935 175.659 176.600 -0.010 0.000 0.950 70 E CA -0.624 55.781 56.400 0.008 0.000 0.776 70 E CB 0.590 30.337 29.700 0.078 0.000 1.207 70 E HN 0.213 nan 8.360 nan 0.000 0.436 71 L N 3.446 124.667 121.223 -0.004 0.000 2.439 71 L HA 0.377 4.717 4.340 -0.000 0.000 0.269 71 L C -0.284 176.585 176.870 -0.001 0.000 1.179 71 L CA 0.727 55.563 54.840 -0.007 0.000 0.828 71 L CB 0.875 42.928 42.059 -0.010 0.000 1.106 71 L HN 0.493 nan 8.230 nan 0.000 0.467 72 K N 4.372 124.771 120.400 -0.002 0.000 2.695 72 K HA 0.729 5.049 4.320 -0.000 0.000 0.255 72 K C -0.816 175.783 176.600 -0.002 0.000 1.016 72 K CA 0.022 56.309 56.287 0.000 0.000 0.928 72 K CB 0.324 32.829 32.500 0.008 0.000 1.235 72 K HN 0.935 nan 8.250 nan 0.000 0.467 73 V N 4.018 123.927 119.914 -0.008 0.000 2.381 73 V HA 0.411 4.530 4.120 -0.000 0.000 0.257 73 V C 1.219 177.310 176.094 -0.003 0.000 1.057 73 V CA -0.108 62.187 62.300 -0.008 0.000 1.013 73 V CB -0.373 31.438 31.823 -0.021 0.000 1.069 73 V HN 0.827 nan 8.190 nan 0.000 0.484 74 L N 2.874 124.098 121.223 0.002 0.000 2.007 74 L HA 0.147 4.487 4.340 -0.000 0.000 0.205 74 L C 1.410 178.281 176.870 0.003 0.000 1.073 74 L CA 1.098 55.939 54.840 0.003 0.000 0.744 74 L CB -0.240 41.822 42.059 0.005 0.000 0.898 74 L HN 0.659 nan 8.230 nan 0.000 0.435 75 K N 0.603 121.007 120.400 0.006 0.000 2.316 75 K HA 0.407 4.727 4.320 -0.000 0.000 0.251 75 K C -1.350 175.262 176.600 0.019 0.000 0.934 75 K CA -0.536 55.756 56.287 0.008 0.000 0.802 75 K CB 2.341 34.844 32.500 0.005 0.000 1.171 75 K HN -0.049 nan 8.250 nan 0.000 0.426 76 R N 2.307 122.821 120.500 0.023 0.000 2.532 76 R HA 0.479 4.819 4.340 -0.000 0.000 0.297 76 R C -1.068 175.272 176.300 0.067 0.000 0.984 76 R CA -0.480 55.651 56.100 0.051 0.000 0.884 76 R CB 1.731 32.039 30.300 0.013 0.000 1.182 76 R HN 0.749 nan 8.270 nan 0.000 0.442 77 A N 3.100 125.996 122.820 0.127 0.000 2.386 77 A HA 0.214 4.534 4.320 -0.000 0.000 0.248 77 A C -0.170 177.488 177.584 0.123 0.000 1.082 77 A CA -0.256 51.826 52.037 0.075 0.000 0.789 77 A CB 0.642 19.623 19.000 -0.033 0.000 1.025 77 A HN 0.844 nan 8.150 nan 0.000 0.490 78 E N -0.340 119.882 120.200 0.036 0.000 2.232 78 E HA 0.563 4.913 4.350 -0.000 0.000 0.265 78 E C 0.376 176.969 176.600 -0.013 0.000 1.001 78 E CA 0.487 56.901 56.400 0.023 0.000 0.870 78 E CB 1.202 30.908 29.700 0.010 0.000 1.175 78 E HN 1.599 nan 8.360 nan 0.000 0.407 79 G N 1.837 110.636 108.800 -0.001 0.000 2.498 79 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.651 79 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.651 79 G C -0.386 174.536 174.900 0.037 0.000 1.284 79 G CA -0.157 44.940 45.100 -0.005 0.000 0.950 79 G HN 0.608 nan 8.290 nan 0.000 0.511 80 D N 0.545 120.979 120.400 0.057 0.000 2.349 80 D HA 0.339 4.979 4.640 -0.000 0.000 0.214 80 D C 1.933 178.337 176.300 0.174 0.000 1.063 80 D CA 1.673 55.722 54.000 0.082 0.000 0.847 80 D CB 0.225 41.064 40.800 0.066 0.000 0.933 80 D HN 1.958 nan 8.370 nan 0.000 0.513 81 G N 0.671 109.567 108.800 0.160 0.000 2.159 81 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.256 81 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.256 81 G C 0.460 175.536 174.900 0.295 0.000 0.977 81 G CA 0.392 45.582 45.100 0.150 0.000 0.652 81 G HN 0.601 nan 8.290 nan 0.000 0.531 82 E N 0.310 120.675 120.200 0.275 0.000 2.406 82 E HA 0.565 4.915 4.350 -0.000 0.000 0.258 82 E C 1.961 178.792 176.600 0.386 0.000 1.043 82 E CA 0.962 57.529 56.400 0.279 0.000 0.929 82 E CB -0.287 29.524 29.700 0.185 0.000 0.969 82 E HN 2.249 nan 8.360 nan 0.000 0.462 83 G N 1.466 110.465 108.800 0.331 0.000 2.143 83 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.249 83 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.249 83 G C 0.012 175.072 174.900 0.267 0.000 0.981 83 G CA 0.301 45.557 45.100 0.259 0.000 0.665 83 G HN 0.616 nan 8.290 nan 0.000 0.528 84 F N -0.465 119.632 119.950 0.245 0.000 2.557 84 F HA 0.779 5.306 4.527 -0.000 0.000 0.336 84 F C 0.739 176.555 175.800 0.026 0.000 1.058 84 F CA -1.278 56.800 58.000 0.131 0.000 0.988 84 F CB 1.426 40.444 39.000 0.030 0.000 1.275 84 F HN -0.067 nan 8.300 nan 0.000 0.488 85 I N 2.552 123.157 120.570 0.058 0.000 2.420 85 I HA 0.282 4.452 4.170 -0.000 0.000 0.282 85 I C -1.160 174.947 176.117 -0.017 0.000 1.019 85 I CA -0.693 60.524 61.300 -0.138 0.000 1.130 85 I CB 1.316 39.050 38.000 -0.443 0.000 1.262 85 I HN 0.089 nan 8.210 nan 0.000 0.454 86 V N 7.553 127.492 119.914 0.041 0.000 2.432 86 V HA 0.370 4.490 4.120 -0.000 0.000 0.271 86 V C 0.019 176.242 176.094 0.216 0.000 1.046 86 V CA -0.265 62.067 62.300 0.053 0.000 0.945 86 V CB 1.658 33.454 31.823 -0.044 0.000 0.992 86 V HN 0.537 nan 8.190 nan 0.000 0.471 87 I N 3.954 124.603 120.570 0.131 0.000 2.582 87 I HA 0.626 4.796 4.170 -0.000 0.000 0.292 87 I C -1.151 175.046 176.117 0.132 0.000 1.066 87 I CA -0.266 61.098 61.300 0.107 0.000 1.053 87 I CB 2.141 40.140 38.000 -0.002 0.000 1.241 87 I HN 0.608 nan 8.210 nan 0.000 0.421 88 D N 3.794 124.269 120.400 0.125 0.000 2.450 88 D HA 0.248 4.888 4.640 -0.000 0.000 0.238 88 D C 0.230 176.572 176.300 0.070 0.000 1.020 88 D CA -0.289 53.785 54.000 0.124 0.000 1.010 88 D CB 1.820 42.752 40.800 0.221 0.000 1.342 88 D HN 0.629 nan 8.370 nan 0.000 0.530 89 D N 0.311 120.789 120.400 0.130 0.000 2.137 89 D HA 0.028 4.668 4.640 -0.000 0.000 0.202 89 D C 0.799 177.203 176.300 0.173 0.000 0.970 89 D CA 0.866 54.992 54.000 0.210 0.000 0.837 89 D CB -0.126 40.912 40.800 0.397 0.000 0.981 89 D HN 0.364 nan 8.370 nan 0.000 0.475 90 L N -3.386 117.896 121.223 0.100 0.000 2.671 90 L HA 0.673 5.013 4.340 -0.000 0.000 0.259 90 L C -1.479 175.373 176.870 -0.030 0.000 1.021 90 L CA -1.404 53.458 54.840 0.038 0.000 0.871 90 L CB 2.644 44.720 42.059 0.028 0.000 1.472 90 L HN -0.214 nan 8.230 nan 0.000 0.410 91 V N 1.352 121.214 119.914 -0.087 0.000 2.409 91 V HA 0.422 4.542 4.120 -0.000 0.000 0.290 91 V C -0.500 175.533 176.094 -0.100 0.000 1.017 91 V CA -0.041 62.213 62.300 -0.077 0.000 0.841 91 V CB 1.245 33.006 31.823 -0.104 0.000 1.003 91 V HN 0.995 nan 8.190 nan 0.000 0.426 92 D N 3.543 123.898 120.400 -0.074 0.000 2.278 92 D HA -0.041 4.599 4.640 -0.000 0.000 0.228 92 D C 1.775 178.044 176.300 -0.051 0.000 1.020 92 D CA 2.147 56.100 54.000 -0.078 0.000 0.922 92 D CB 0.576 41.336 40.800 -0.067 0.000 1.051 92 D HN 0.687 nan 8.370 nan 0.000 0.452 93 T N -3.771 110.770 114.554 -0.023 0.000 3.015 93 T HA 0.367 4.717 4.350 -0.000 0.000 0.250 93 T C 1.531 176.230 174.700 -0.003 0.000 1.057 93 T CA 0.921 63.014 62.100 -0.012 0.000 1.066 93 T CB 0.910 69.779 68.868 0.001 0.000 0.959 93 T HN 0.314 nan 8.240 nan 0.000 0.488 94 G N 0.281 109.087 108.800 0.010 0.000 2.159 94 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.227 94 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.227 94 G C 1.094 176.017 174.900 0.038 0.000 0.986 94 G CA 0.045 45.166 45.100 0.035 0.000 0.651 94 G HN 0.863 nan 8.290 nan 0.000 0.523 95 G N 0.137 108.952 108.800 0.025 0.000 2.446 95 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.217 95 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.217 95 G C 1.653 176.564 174.900 0.019 0.000 1.168 95 G CA 2.435 47.546 45.100 0.018 0.000 0.771 95 G HN 0.725 nan 8.290 nan 0.000 0.551 96 T N 1.425 115.999 114.554 0.033 0.000 2.904 96 T HA 0.192 4.542 4.350 -0.000 0.000 0.267 96 T C 2.773 177.490 174.700 0.030 0.000 1.059 96 T CA 1.148 63.267 62.100 0.033 0.000 1.137 96 T CB -0.199 68.702 68.868 0.055 0.000 0.879 96 T HN 0.364 nan 8.240 nan 0.000 0.467 97 A N 1.308 124.183 122.820 0.092 0.000 1.877 97 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 97 A C 2.565 180.146 177.584 -0.004 0.000 1.186 97 A CA 1.267 53.391 52.037 0.145 0.000 0.620 97 A CB -1.072 18.133 19.000 0.341 0.000 0.822 97 A HN 0.334 nan 8.150 nan 0.000 0.443 98 V N -0.031 119.893 119.914 0.017 0.000 2.332 98 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 98 V C 3.062 179.127 176.094 -0.048 0.000 1.055 98 V CA 2.001 64.296 62.300 -0.008 0.000 1.038 98 V CB -1.294 30.531 31.823 0.002 0.000 0.651 98 V HN 0.625 nan 8.190 nan 0.000 0.450 99 A N -0.041 122.748 122.820 -0.051 0.000 1.877 99 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 99 A C 2.181 179.701 177.584 -0.107 0.000 1.186 99 A CA 2.057 54.054 52.037 -0.067 0.000 0.620 99 A CB -0.555 18.416 19.000 -0.048 0.000 0.822 99 A HN 0.513 nan 8.150 nan 0.000 0.443 100 I N -1.305 119.182 120.570 -0.140 0.000 2.226 100 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 100 I C 2.666 178.681 176.117 -0.170 0.000 1.100 100 I CA 1.684 62.882 61.300 -0.171 0.000 1.374 100 I CB -0.260 37.508 38.000 -0.388 0.000 1.057 100 I HN 0.256 nan 8.210 nan 0.000 0.413 101 R N 1.364 121.733 120.500 -0.219 0.000 2.127 101 R HA -0.194 4.146 4.340 -0.000 0.000 0.238 101 R C 2.336 178.592 176.300 -0.074 0.000 1.134 101 R CA 2.010 58.038 56.100 -0.122 0.000 0.975 101 R CB -0.611 29.654 30.300 -0.059 0.000 0.865 101 R HN 0.467 nan 8.270 nan 0.000 0.447 102 E N 0.074 120.216 120.200 -0.096 0.000 2.107 102 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 102 E C 1.924 178.425 176.600 -0.165 0.000 0.982 102 E CA 1.583 57.923 56.400 -0.099 0.000 0.809 102 E CB -0.532 29.116 29.700 -0.088 0.000 0.756 102 E HN 0.532 nan 8.360 nan 0.000 0.459 103 M N -1.189 118.248 119.600 -0.272 0.000 2.200 103 M HA 0.095 4.575 4.480 -0.000 0.000 0.265 103 M C 0.168 176.047 176.300 -0.702 0.000 1.066 103 M CA 0.907 55.880 55.300 -0.546 0.000 1.127 103 M CB 0.279 32.409 32.600 -0.783 0.000 1.379 103 M HN 0.385 nan 8.290 nan 0.000 0.420 104 Y N -0.359 119.884 120.300 -0.095 0.000 2.658 104 Y HA 0.291 4.841 4.550 -0.000 0.000 0.362 104 Y C -1.787 174.088 175.900 -0.040 0.000 1.017 104 Y CA -2.447 55.609 58.100 -0.073 0.000 1.134 104 Y CB -0.375 38.029 38.460 -0.093 0.000 1.144 104 Y HN 0.034 nan 8.280 nan 0.000 0.655 105 P HA -0.150 nan 4.420 nan 0.000 0.221 105 P C 1.154 178.516 177.300 0.104 0.000 1.150 105 P CA 1.377 64.514 63.100 0.061 0.000 0.800 105 P CB 0.344 32.060 31.700 0.026 0.000 0.787 106 K N -0.470 120.007 120.400 0.128 0.000 2.437 106 K HA 0.519 4.839 4.320 -0.000 0.000 0.198 106 K C 1.121 177.847 176.600 0.210 0.000 1.024 106 K CA 0.354 56.733 56.287 0.153 0.000 1.148 106 K CB -0.527 32.054 32.500 0.136 0.000 0.860 106 K HN 0.363 nan 8.250 nan 0.000 0.515 107 A N 0.364 123.314 122.820 0.217 0.000 2.293 107 A HA 0.553 4.873 4.320 -0.000 0.000 0.302 107 A C -0.485 177.266 177.584 0.279 0.000 1.119 107 A CA -0.465 51.720 52.037 0.246 0.000 0.823 107 A CB 0.246 19.349 19.000 0.173 0.000 1.097 107 A HN 0.552 nan 8.150 nan 0.000 0.491 108 H N 1.592 120.770 119.070 0.181 0.000 3.008 108 H HA 0.372 4.928 4.556 -0.000 0.000 0.268 108 H C -1.051 174.369 175.328 0.153 0.000 1.323 108 H CA -0.634 55.506 56.048 0.155 0.000 1.401 108 H CB -0.338 29.490 29.762 0.111 0.000 1.556 108 H HN 0.419 nan 8.280 nan 0.000 0.502 109 F N 6.711 126.563 119.950 -0.163 0.000 2.472 109 F HA 0.311 4.838 4.527 -0.000 0.000 0.364 109 F C -0.515 175.144 175.800 -0.234 0.000 1.090 109 F CA -0.675 57.235 58.000 -0.150 0.000 1.188 109 F CB -0.214 38.748 39.000 -0.062 0.000 1.105 109 F HN 0.301 nan 8.300 nan 0.000 0.536 110 V N 2.678 122.368 119.914 -0.373 0.000 2.962 110 V HA 0.936 5.056 4.120 -0.000 0.000 0.313 110 V C -0.572 175.251 176.094 -0.453 0.000 1.099 110 V CA -0.371 61.673 62.300 -0.428 0.000 0.971 110 V CB 1.485 33.161 31.823 -0.245 0.000 1.028 110 V HN 0.894 nan 8.190 nan 0.000 0.430 111 T N -0.056 114.293 114.554 -0.341 0.000 2.864 111 T HA 0.636 4.986 4.350 -0.000 0.000 0.299 111 T C 0.434 175.041 174.700 -0.155 0.000 1.166 111 T CA -0.706 61.250 62.100 -0.240 0.000 1.007 111 T CB 1.846 70.546 68.868 -0.279 0.000 1.219 111 T HN 0.480 nan 8.240 nan 0.000 0.506 112 I N -0.586 119.882 120.570 -0.170 0.000 2.296 112 I HA 0.244 4.414 4.170 -0.000 0.000 0.242 112 I C 0.504 176.310 176.117 -0.518 0.000 1.087 112 I CA 0.763 61.839 61.300 -0.374 0.000 1.393 112 I CB -0.798 36.898 38.000 -0.507 0.000 1.093 112 I HN 0.531 nan 8.210 nan 0.000 0.421 113 F N 0.316 120.221 119.950 -0.074 0.000 2.483 113 F HA 0.674 5.201 4.527 -0.000 0.000 0.329 113 F C 0.183 175.845 175.800 -0.231 0.000 1.064 113 F CA -0.952 56.963 58.000 -0.141 0.000 0.986 113 F CB 1.320 40.208 39.000 -0.188 0.000 1.218 113 F HN -0.083 nan 8.300 nan 0.000 0.484 114 A N 2.057 124.789 122.820 -0.147 0.000 2.485 114 A HA 0.539 4.859 4.320 -0.000 0.000 0.285 114 A C -0.970 176.402 177.584 -0.353 0.000 1.045 114 A CA -1.011 50.777 52.037 -0.415 0.000 0.792 114 A CB 0.931 19.319 19.000 -1.020 0.000 1.307 114 A HN 0.728 nan 8.150 nan 0.000 0.406 115 K N 2.616 122.865 120.400 -0.252 0.000 2.107 115 K HA 0.380 4.699 4.320 -0.000 0.000 0.251 115 K C -1.749 174.742 176.600 -0.181 0.000 1.012 115 K CA -1.868 54.305 56.287 -0.191 0.000 0.920 115 K CB 0.857 33.269 32.500 -0.147 0.000 1.033 115 K HN 0.289 nan 8.250 nan 0.000 0.478 116 P HA -0.239 nan 4.420 nan 0.000 0.216 116 P C 0.850 178.101 177.300 -0.081 0.000 1.153 116 P CA 1.458 64.501 63.100 -0.095 0.000 0.858 116 P CB 0.091 31.755 31.700 -0.060 0.000 0.789 117 A N -0.293 122.485 122.820 -0.070 0.000 1.902 117 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 117 A C 2.388 179.939 177.584 -0.055 0.000 1.181 117 A CA 2.104 54.111 52.037 -0.050 0.000 0.623 117 A CB -1.735 17.243 19.000 -0.037 0.000 0.818 117 A HN 0.325 nan 8.150 nan 0.000 0.443 118 G N -2.211 106.539 108.800 -0.083 0.000 2.939 118 G HA2 0.244 4.204 3.960 -0.000 0.000 0.210 118 G HA3 0.244 4.204 3.960 -0.000 0.000 0.210 118 G C 1.487 176.307 174.900 -0.133 0.000 1.160 118 G CA 1.146 46.197 45.100 -0.082 0.000 0.770 118 G HN 0.753 nan 8.290 nan 0.000 0.543 119 R N 1.328 121.716 120.500 -0.186 0.000 2.117 119 R HA -0.060 4.280 4.340 -0.000 0.000 0.243 119 R C 0.480 176.713 176.300 -0.113 0.000 1.143 119 R CA 1.947 57.892 56.100 -0.257 0.000 0.968 119 R CB -2.219 27.936 30.300 -0.241 0.000 0.863 119 R HN 0.436 nan 8.270 nan 0.000 0.444 120 P HA 0.137 nan 4.420 nan 0.000 0.249 120 P C 0.497 177.806 177.300 0.015 0.000 1.229 120 P CA 0.332 63.431 63.100 -0.002 0.000 0.788 120 P CB 0.248 31.950 31.700 0.003 0.000 1.072 121 L N -1.293 119.934 121.223 0.007 0.000 2.607 121 L HA 0.135 4.475 4.340 -0.000 0.000 0.228 121 L C 0.658 177.589 176.870 0.102 0.000 1.123 121 L CA -0.181 54.697 54.840 0.063 0.000 0.890 121 L CB 0.099 42.206 42.059 0.079 0.000 1.103 121 L HN -0.135 nan 8.230 nan 0.000 0.468 122 V N -5.410 114.502 119.914 -0.005 0.000 2.715 122 V HA 0.412 4.532 4.120 -0.000 0.000 0.310 122 V C 0.387 176.458 176.094 -0.039 0.000 1.054 122 V CA -0.779 61.463 62.300 -0.097 0.000 0.928 122 V CB 2.085 33.723 31.823 -0.309 0.000 1.007 122 V HN -0.047 nan 8.190 nan 0.000 0.437 123 D N 1.155 121.497 120.400 -0.097 0.000 2.224 123 D HA 0.098 4.738 4.640 -0.000 0.000 0.205 123 D C 0.086 176.335 176.300 -0.084 0.000 0.965 123 D CA 1.624 55.564 54.000 -0.100 0.000 0.852 123 D CB 0.408 41.032 40.800 -0.293 0.000 0.947 123 D HN 0.820 nan 8.370 nan 0.000 0.494 124 D N -1.820 118.506 120.400 -0.124 0.000 2.706 124 D HA 0.225 4.865 4.640 -0.000 0.000 0.227 124 D C -1.456 174.839 176.300 -0.008 0.000 1.233 124 D CA -0.646 53.322 54.000 -0.053 0.000 0.768 124 D CB 1.214 41.988 40.800 -0.043 0.000 1.490 124 D HN -0.057 nan 8.370 nan 0.000 0.458 125 Y N -0.503 119.704 120.300 -0.156 0.000 2.725 125 Y HA 0.630 5.180 4.550 -0.000 0.000 0.333 125 Y C -0.733 175.067 175.900 -0.167 0.000 1.242 125 Y CA -0.831 57.156 58.100 -0.188 0.000 1.059 125 Y CB 0.192 38.533 38.460 -0.198 0.000 1.306 125 Y HN 0.070 nan 8.280 nan 0.000 0.454 126 V N -0.098 119.720 119.914 -0.161 0.000 2.735 126 V HA 0.202 4.322 4.120 -0.000 0.000 0.234 126 V C 0.039 176.002 176.094 -0.220 0.000 1.121 126 V CA 0.457 62.599 62.300 -0.264 0.000 1.160 126 V CB 0.419 32.084 31.823 -0.264 0.000 0.908 126 V HN 0.566 nan 8.190 nan 0.000 0.495 127 V N 1.462 121.267 119.914 -0.183 0.000 2.472 127 V HA 0.378 4.498 4.120 -0.000 0.000 0.290 127 V C -0.723 175.455 176.094 0.141 0.000 1.037 127 V CA -0.685 61.566 62.300 -0.082 0.000 0.908 127 V CB 1.540 33.248 31.823 -0.191 0.000 0.985 127 V HN 0.392 nan 8.190 nan 0.000 0.454 128 D N 4.307 124.770 120.400 0.104 0.000 2.225 128 D HA 0.538 5.178 4.640 -0.000 0.000 0.248 128 D C -0.613 175.634 176.300 -0.090 0.000 1.096 128 D CA 0.070 54.109 54.000 0.065 0.000 0.863 128 D CB 2.139 42.991 40.800 0.086 0.000 1.156 128 D HN 0.322 nan 8.370 nan 0.000 0.450 129 I N 2.858 123.338 120.570 -0.150 0.000 2.582 129 I HA 0.225 4.395 4.170 -0.000 0.000 0.292 129 I C -2.479 173.535 176.117 -0.171 0.000 1.066 129 I CA -2.251 58.901 61.300 -0.246 0.000 1.053 129 I CB 2.599 40.381 38.000 -0.363 0.000 1.241 129 I HN -0.053 nan 8.210 nan 0.000 0.421 130 P HA 0.091 nan 4.420 nan 0.000 0.271 130 P C 0.269 177.521 177.300 -0.079 0.000 1.216 130 P CA -0.320 62.729 63.100 -0.085 0.000 0.776 130 P CB 0.630 32.298 31.700 -0.054 0.000 0.881 131 Q N 2.180 121.945 119.800 -0.058 0.000 2.173 131 Q HA -0.232 4.108 4.340 -0.000 0.000 0.208 131 Q C 1.102 177.094 176.000 -0.013 0.000 0.989 131 Q CA 2.404 58.182 55.803 -0.042 0.000 0.872 131 Q CB -0.598 28.122 28.738 -0.029 0.000 0.909 131 Q HN 0.691 nan 8.270 nan 0.000 0.420 132 D N -1.414 118.984 120.400 -0.003 0.000 2.355 132 D HA -0.040 4.600 4.640 -0.000 0.000 0.218 132 D C -0.113 176.215 176.300 0.045 0.000 1.004 132 D CA 0.303 54.316 54.000 0.023 0.000 0.880 132 D CB 0.021 40.830 40.800 0.015 0.000 0.911 132 D HN -0.138 nan 8.370 nan 0.000 0.528 133 T N 0.833 115.398 114.554 0.018 0.000 2.771 133 T HA 0.063 4.413 4.350 -0.000 0.000 0.291 133 T C -0.739 173.992 174.700 0.052 0.000 0.954 133 T CA -0.797 61.324 62.100 0.034 0.000 1.045 133 T CB 0.722 69.575 68.868 -0.025 0.000 0.917 133 T HN 0.210 nan 8.240 nan 0.000 0.484 134 W N 5.000 126.262 121.300 -0.063 0.000 2.316 134 W HA 0.509 5.169 4.660 -0.000 0.000 0.321 134 W C -1.327 175.138 176.519 -0.090 0.000 1.203 134 W CA -1.108 56.190 57.345 -0.078 0.000 1.214 134 W CB 0.456 29.878 29.460 -0.063 0.000 1.169 134 W HN 0.514 nan 8.180 nan 0.000 0.561 135 I N 5.255 125.394 120.570 -0.718 0.000 2.330 135 I HA 0.077 4.247 4.170 -0.000 0.000 0.289 135 I C 0.245 176.058 176.117 -0.506 0.000 1.001 135 I CA -0.543 60.437 61.300 -0.533 0.000 1.193 135 I CB 1.417 38.994 38.000 -0.706 0.000 1.345 135 I HN 0.144 nan 8.210 nan 0.000 0.461 136 E N 6.925 126.995 120.200 -0.216 0.000 2.044 136 E HA 0.182 4.532 4.350 -0.000 0.000 0.282 136 E C -0.418 175.952 176.600 -0.383 0.000 1.031 136 E CA -0.445 55.855 56.400 -0.167 0.000 0.824 136 E CB 0.943 30.608 29.700 -0.059 0.000 1.076 136 E HN 0.428 nan 8.360 nan 0.000 0.395 137 Q N 2.687 122.148 119.800 -0.566 0.000 2.417 137 Q HA 0.112 4.452 4.340 -0.000 0.000 0.241 137 Q C -1.566 173.835 176.000 -0.999 0.000 1.008 137 Q CA -1.633 53.577 55.803 -0.988 0.000 0.901 137 Q CB 0.241 28.017 28.738 -1.604 0.000 1.259 137 Q HN 0.192 nan 8.270 nan 0.000 0.489 138 P HA -0.148 nan 4.420 nan 0.000 0.218 138 P C 0.827 177.642 177.300 -0.808 0.000 1.148 138 P CA 1.430 63.818 63.100 -1.187 0.000 0.822 138 P CB -0.139 30.302 31.700 -2.098 0.000 0.784 139 W N -0.737 120.277 121.300 -0.477 0.000 2.699 139 W HA 0.095 4.755 4.660 -0.000 0.000 0.249 139 W C 0.620 177.152 176.519 0.022 0.000 1.280 139 W CA 0.505 57.820 57.345 -0.050 0.000 1.345 139 W CB -1.421 28.076 29.460 0.062 0.000 1.128 139 W HN -0.131 nan 8.180 nan 0.000 0.642 140 D N 0.440 120.786 120.400 -0.089 0.000 2.369 140 D HA 0.139 4.779 4.640 -0.000 0.000 0.211 140 D C 0.686 176.979 176.300 -0.011 0.000 1.077 140 D CA 0.485 54.491 54.000 0.011 0.000 0.842 140 D CB 0.066 40.849 40.800 -0.028 0.000 0.947 140 D HN 0.250 nan 8.370 nan 0.000 0.509 141 M N -0.590 118.982 119.600 -0.046 0.000 2.852 141 M HA 0.627 5.107 4.480 -0.000 0.000 0.301 141 M C 0.195 176.534 176.300 0.065 0.000 1.229 141 M CA -0.796 54.491 55.300 -0.021 0.000 0.832 141 M CB 2.845 35.385 32.600 -0.100 0.000 1.726 141 M HN -0.166 nan 8.290 nan 0.000 0.497 142 G N -0.248 108.591 108.800 0.065 0.000 2.667 142 G HA2 0.507 4.467 3.960 -0.000 0.000 0.294 142 G HA3 0.507 4.467 3.960 -0.000 0.000 0.294 142 G C -1.868 173.078 174.900 0.078 0.000 1.467 142 G CA -0.677 44.485 45.100 0.105 0.000 0.852 142 G HN 0.494 nan 8.290 nan 0.000 0.521 143 V N 1.375 121.342 119.914 0.090 0.000 2.415 143 V HA 0.476 4.596 4.120 -0.000 0.000 0.267 143 V C 0.669 176.806 176.094 0.071 0.000 1.042 143 V CA -0.042 62.300 62.300 0.070 0.000 1.000 143 V CB 0.075 31.942 31.823 0.073 0.000 1.015 143 V HN 1.063 nan 8.190 nan 0.000 0.478 144 V N 2.576 122.528 119.914 0.064 0.000 3.130 144 V HA 0.650 4.770 4.120 -0.000 0.000 0.310 144 V C -0.529 175.630 176.094 0.107 0.000 1.158 144 V CA -1.318 61.038 62.300 0.093 0.000 1.029 144 V CB 1.887 33.762 31.823 0.087 0.000 1.057 144 V HN 0.482 nan 8.190 nan 0.000 0.436 145 F N 1.992 121.948 119.950 0.011 0.000 2.607 145 F HA 0.549 5.076 4.527 -0.000 0.000 0.374 145 F C -0.108 175.695 175.800 0.005 0.000 1.104 145 F CA 0.323 58.328 58.000 0.008 0.000 1.296 145 F CB 0.631 39.636 39.000 0.007 0.000 1.085 145 F HN 0.402 nan 8.300 nan 0.000 0.584 146 V N 7.738 127.146 119.914 -0.843 0.000 2.447 146 V HA 0.282 4.402 4.120 -0.000 0.000 0.292 146 V C -2.052 173.497 176.094 -0.908 0.000 1.021 146 V CA -1.667 60.249 62.300 -0.638 0.000 0.850 146 V CB 1.284 32.923 31.823 -0.306 0.000 1.005 146 V HN 0.693 nan 8.190 nan 0.000 0.426 147 P HA 0.195 nan 4.420 nan 0.000 0.266 147 P C -2.451 174.715 177.300 -0.222 0.000 1.193 147 P CA -0.510 62.360 63.100 -0.384 0.000 0.770 147 P CB -0.149 31.501 31.700 -0.084 0.000 0.836 148 P HA 0.119 nan 4.420 nan 0.000 0.269 148 P C 0.930 178.199 177.300 -0.051 0.000 1.209 148 P CA 0.010 63.069 63.100 -0.069 0.000 0.776 148 P CB 0.358 32.048 31.700 -0.018 0.000 0.876 149 I N -0.440 120.101 120.570 -0.047 0.000 2.361 149 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 149 I C 1.593 177.698 176.117 -0.021 0.000 1.133 149 I CA 1.366 62.645 61.300 -0.036 0.000 1.413 149 I CB -0.658 37.322 38.000 -0.033 0.000 1.073 149 I HN 0.461 nan 8.210 nan 0.000 0.424 150 S N 0.000 115.691 115.700 -0.015 0.000 2.498 150 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 150 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 150 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 150 S HN 0.000 nan 8.310 nan 0.000 0.517