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 1c62_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTARTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.796 176.300 -0.840 0.000 1.140 1 M CA 0.000 54.805 55.300 -0.826 0.000 0.988 1 M CB 0.000 31.681 32.600 -1.532 0.000 1.302 2 N N 1.937 120.200 118.700 -0.728 0.000 3.179 2 N HA 0.457 5.197 4.740 -0.000 0.000 0.250 2 N C -0.113 175.239 175.510 -0.263 0.000 1.507 2 N CA -0.641 52.202 53.050 -0.346 0.000 0.883 2 N CB 0.168 38.627 38.487 -0.047 0.000 1.435 2 N HN 0.544 nan 8.380 nan 0.000 0.532 3 I N -0.271 120.279 120.570 -0.033 0.000 2.194 3 I HA -0.068 4.102 4.170 -0.000 0.000 0.246 3 I C 1.232 177.225 176.117 -0.207 0.000 1.093 3 I CA 1.521 62.754 61.300 -0.112 0.000 1.355 3 I CB -0.507 37.414 38.000 -0.132 0.000 1.046 3 I HN 0.591 nan 8.210 nan 0.000 0.413 4 F N 0.911 120.797 119.950 -0.106 0.000 2.075 4 F HA -0.191 4.336 4.527 -0.000 0.000 0.297 4 F C 2.550 178.394 175.800 0.073 0.000 1.113 4 F CA 1.969 59.965 58.000 -0.008 0.000 1.218 4 F CB -0.822 38.163 39.000 -0.025 0.000 0.984 4 F HN 0.106 nan 8.300 nan 0.000 0.472 5 E N -0.238 120.023 120.200 0.102 0.000 2.110 5 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 5 E C 2.202 178.736 176.600 -0.110 0.000 0.988 5 E CA 1.192 57.577 56.400 -0.024 0.000 0.804 5 E CB -0.248 29.359 29.700 -0.156 0.000 0.745 5 E HN 0.423 nan 8.360 nan 0.000 0.458 6 M N 0.565 120.021 119.600 -0.240 0.000 2.067 6 M HA -0.174 4.306 4.480 -0.000 0.000 0.260 6 M C 2.064 178.261 176.300 -0.172 0.000 1.069 6 M CA 1.543 56.605 55.300 -0.397 0.000 1.117 6 M CB 0.004 32.321 32.600 -0.471 0.000 1.334 6 M HN 0.129 nan 8.290 nan 0.000 0.407 7 L N -0.142 121.013 121.223 -0.112 0.000 2.201 7 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 7 L C 2.567 179.391 176.870 -0.077 0.000 1.105 7 L CA 0.822 55.602 54.840 -0.100 0.000 0.775 7 L CB -0.508 41.419 42.059 -0.220 0.000 0.913 7 L HN 0.345 nan 8.230 nan 0.000 0.440 8 R N 0.730 121.211 120.500 -0.031 0.000 2.148 8 R HA -0.097 4.243 4.340 -0.000 0.000 0.227 8 R C 1.962 178.228 176.300 -0.057 0.000 1.103 8 R CA 1.376 57.399 56.100 -0.128 0.000 0.983 8 R CB -0.354 29.919 30.300 -0.045 0.000 0.874 8 R HN 0.282 nan 8.270 nan 0.000 0.451 9 I N 0.307 120.883 120.570 0.010 0.000 2.202 9 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 9 I C 1.357 177.529 176.117 0.091 0.000 1.091 9 I CA 1.472 62.816 61.300 0.074 0.000 1.368 9 I CB -0.308 37.799 38.000 0.179 0.000 1.058 9 I HN 0.175 nan 8.210 nan 0.000 0.410 10 D N 0.410 120.887 120.400 0.127 0.000 2.183 10 D HA -0.122 4.518 4.640 -0.000 0.000 0.203 10 D C 2.072 178.425 176.300 0.088 0.000 0.969 10 D CA 1.041 55.123 54.000 0.136 0.000 0.842 10 D CB -0.023 40.891 40.800 0.191 0.000 0.957 10 D HN 0.344 nan 8.370 nan 0.000 0.484 11 E N -0.020 120.209 120.200 0.049 0.000 2.307 11 E HA 0.224 4.574 4.350 -0.000 0.000 0.195 11 E C 1.368 177.971 176.600 0.005 0.000 0.975 11 E CA 0.497 56.938 56.400 0.067 0.000 0.878 11 E CB 0.692 30.447 29.700 0.091 0.000 0.845 11 E HN 0.185 nan 8.360 nan 0.000 0.488 12 G N 1.523 110.295 108.800 -0.046 0.000 2.782 12 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.228 12 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.228 12 G C -1.070 173.771 174.900 -0.098 0.000 1.372 12 G CA -0.172 44.882 45.100 -0.077 0.000 0.862 12 G HN 0.161 nan 8.290 nan 0.000 0.547 13 L N 0.039 121.202 121.223 -0.100 0.000 2.439 13 L HA 0.879 5.219 4.340 -0.000 0.000 0.270 13 L C -0.113 176.716 176.870 -0.069 0.000 0.972 13 L CA -0.754 54.043 54.840 -0.072 0.000 0.836 13 L CB 1.661 43.680 42.059 -0.066 0.000 1.255 13 L HN 0.789 nan 8.230 nan 0.000 0.404 14 R N 5.560 126.059 120.500 -0.002 0.000 2.538 14 R HA 0.436 4.776 4.340 -0.000 0.000 0.292 14 R C 0.169 176.544 176.300 0.125 0.000 1.008 14 R CA -0.682 55.426 56.100 0.013 0.000 0.896 14 R CB 1.922 32.144 30.300 -0.131 0.000 1.187 14 R HN 0.743 nan 8.270 nan 0.000 0.440 15 L N 1.733 123.002 121.223 0.078 0.000 2.478 15 L HA -0.018 4.322 4.340 -0.000 0.000 0.223 15 L C 0.095 177.019 176.870 0.091 0.000 1.140 15 L CA 1.102 55.988 54.840 0.076 0.000 0.842 15 L CB -0.409 41.675 42.059 0.042 0.000 0.953 15 L HN 0.362 nan 8.230 nan 0.000 0.452 16 K N -0.200 120.275 120.400 0.125 0.000 2.267 16 K HA 0.524 4.844 4.320 -0.000 0.000 0.246 16 K C -0.448 176.266 176.600 0.189 0.000 0.954 16 K CA -0.757 55.602 56.287 0.119 0.000 0.824 16 K CB 1.654 34.209 32.500 0.091 0.000 1.167 16 K HN -0.169 nan 8.250 nan 0.000 0.431 17 I N 2.877 123.518 120.570 0.118 0.000 2.775 17 I HA -0.007 4.163 4.170 -0.000 0.000 0.290 17 I C -0.228 176.031 176.117 0.235 0.000 1.203 17 I CA 0.160 61.528 61.300 0.113 0.000 1.433 17 I CB -0.243 37.757 38.000 0.001 0.000 1.354 17 I HN 0.701 nan 8.210 nan 0.000 0.579 18 Y N 4.389 124.789 120.300 0.166 0.000 2.698 18 Y HA 0.680 5.230 4.550 -0.000 0.000 0.332 18 Y C -1.075 174.950 175.900 0.208 0.000 1.119 18 Y CA -1.523 56.675 58.100 0.163 0.000 1.109 18 Y CB 0.979 39.498 38.460 0.097 0.000 1.308 18 Y HN 0.250 nan 8.280 nan 0.000 0.499 19 K N 1.801 122.388 120.400 0.312 0.000 2.221 19 K HA 0.230 4.550 4.320 -0.000 0.000 0.258 19 K C -1.127 175.586 176.600 0.189 0.000 0.944 19 K CA -0.872 55.467 56.287 0.085 0.000 0.823 19 K CB 1.663 34.142 32.500 -0.034 0.000 1.113 19 K HN 0.871 nan 8.250 nan 0.000 0.431 20 D N 0.693 121.136 120.400 0.070 0.000 2.440 20 D HA 0.020 4.660 4.640 -0.000 0.000 0.269 20 D C 0.732 177.054 176.300 0.036 0.000 1.249 20 D CA -0.183 53.904 54.000 0.144 0.000 1.055 20 D CB 0.165 41.051 40.800 0.143 0.000 1.104 20 D HN 0.346 nan 8.370 nan 0.000 0.561 21 T N -0.425 114.158 114.554 0.048 0.000 2.778 21 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 21 T C 1.028 175.681 174.700 -0.078 0.000 1.050 21 T CA 1.366 63.467 62.100 0.001 0.000 1.137 21 T CB -0.125 68.763 68.868 0.034 0.000 0.860 21 T HN 0.452 nan 8.240 nan 0.000 0.468 22 E N 0.065 120.170 120.200 -0.158 0.000 2.479 22 E HA 0.247 4.597 4.350 -0.000 0.000 0.193 22 E C 1.516 177.729 176.600 -0.644 0.000 1.049 22 E CA 0.386 56.563 56.400 -0.372 0.000 0.870 22 E CB 0.171 29.615 29.700 -0.425 0.000 0.944 22 E HN 0.572 nan 8.360 nan 0.000 0.492 23 G N 1.174 109.711 108.800 -0.439 0.000 2.132 23 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.234 23 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.234 23 G C -0.304 174.307 174.900 -0.481 0.000 0.989 23 G CA -0.043 44.812 45.100 -0.410 0.000 0.676 23 G HN 0.159 nan 8.290 nan 0.000 0.522 24 Y N -0.640 119.553 120.300 -0.178 0.000 2.419 24 Y HA 0.654 5.204 4.550 -0.000 0.000 0.328 24 Y C 0.605 176.355 175.900 -0.249 0.000 1.162 24 Y CA -2.060 55.896 58.100 -0.241 0.000 1.174 24 Y CB 0.563 38.947 38.460 -0.125 0.000 1.228 24 Y HN 0.132 nan 8.280 nan 0.000 0.473 25 Y N 1.368 121.736 120.300 0.114 0.000 2.605 25 Y HA 0.278 4.827 4.550 -0.000 0.000 0.336 25 Y C 0.489 176.312 175.900 -0.128 0.000 1.111 25 Y CA -0.057 58.024 58.100 -0.031 0.000 1.422 25 Y CB -0.097 38.358 38.460 -0.009 0.000 1.193 25 Y HN 0.499 nan 8.280 nan 0.000 0.526 26 T N 4.640 119.108 114.554 -0.145 0.000 2.864 26 T HA 0.714 5.064 4.350 -0.000 0.000 0.299 26 T C -1.141 173.226 174.700 -0.554 0.000 1.166 26 T CA -0.738 61.126 62.100 -0.393 0.000 1.007 26 T CB 2.163 70.618 68.868 -0.689 0.000 1.219 26 T HN 0.498 nan 8.240 nan 0.000 0.506 27 I N -0.337 120.085 120.570 -0.247 0.000 3.102 27 I HA 0.574 4.743 4.170 -0.000 0.000 0.310 27 I C 0.591 176.863 176.117 0.258 0.000 1.246 27 I CA 0.251 61.566 61.300 0.024 0.000 0.979 27 I CB 1.658 39.709 38.000 0.086 0.000 1.267 27 I HN 0.922 nan 8.210 nan 0.000 0.451 28 G N 4.747 113.751 108.800 0.339 0.000 2.536 28 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.280 28 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.280 28 G C -0.058 174.977 174.900 0.224 0.000 1.152 28 G CA 0.304 45.543 45.100 0.231 0.000 0.970 28 G HN 0.698 nan 8.290 nan 0.000 0.549 29 I N 2.922 123.568 120.570 0.127 0.000 2.373 29 I HA 0.460 4.630 4.170 -0.000 0.000 0.287 29 I C 1.448 177.706 176.117 0.235 0.000 1.124 29 I CA 0.834 62.127 61.300 -0.012 0.000 1.273 29 I CB 0.027 37.697 38.000 -0.551 0.000 1.578 29 I HN 1.772 nan 8.210 nan 0.000 0.572 30 G N 2.447 111.460 108.800 0.354 0.000 2.221 30 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.265 30 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.265 30 G C 0.151 175.198 174.900 0.245 0.000 1.041 30 G CA -0.010 45.319 45.100 0.381 0.000 0.807 30 G HN 0.748 nan 8.290 nan 0.000 0.502 31 H N -0.334 118.821 119.070 0.142 0.000 2.911 31 H HA 0.517 5.073 4.556 -0.000 0.000 0.273 31 H C 0.763 176.071 175.328 -0.032 0.000 1.157 31 H CA -0.751 55.325 56.048 0.047 0.000 1.402 31 H CB 0.291 30.101 29.762 0.080 0.000 1.463 31 H HN 0.421 nan 8.280 nan 0.000 0.475 32 L N 5.386 126.313 121.223 -0.494 0.000 2.499 32 L HA 0.054 4.394 4.340 -0.000 0.000 0.273 32 L C -0.150 176.518 176.870 -0.337 0.000 1.195 32 L CA 0.464 55.103 54.840 -0.334 0.000 0.882 32 L CB 0.359 42.255 42.059 -0.271 0.000 1.133 32 L HN 0.856 nan 8.230 nan 0.000 0.483 33 L N 3.150 124.308 121.223 -0.109 0.000 2.316 33 L HA 0.292 4.631 4.340 -0.000 0.000 0.207 33 L C 0.764 177.613 176.870 -0.034 0.000 1.070 33 L CA 0.639 55.470 54.840 -0.015 0.000 0.820 33 L CB 0.087 42.182 42.059 0.059 0.000 0.992 33 L HN 0.814 nan 8.230 nan 0.000 0.466 34 T N -1.937 112.598 114.554 -0.032 0.000 2.827 34 T HA 0.203 4.553 4.350 -0.000 0.000 0.328 34 T C -0.637 173.978 174.700 -0.141 0.000 1.598 34 T CA -0.596 61.466 62.100 -0.063 0.000 1.043 34 T CB 1.610 70.490 68.868 0.021 0.000 1.447 34 T HN -0.113 nan 8.240 nan 0.000 0.491 35 K N 1.064 121.309 120.400 -0.259 0.000 2.404 35 K HA 0.284 4.603 4.320 -0.000 0.000 0.194 35 K C 0.751 177.319 176.600 -0.054 0.000 1.023 35 K CA -0.001 56.014 56.287 -0.453 0.000 1.094 35 K CB 0.427 32.578 32.500 -0.583 0.000 0.841 35 K HN 0.479 nan 8.250 nan 0.000 0.523 36 S N 0.694 116.407 115.700 0.023 0.000 2.584 36 S HA 0.220 4.690 4.470 -0.000 0.000 0.273 36 S C -1.936 172.774 174.600 0.182 0.000 1.311 36 S CA -1.418 56.835 58.200 0.089 0.000 1.034 36 S CB 0.859 64.097 63.200 0.063 0.000 0.939 36 S HN -0.112 nan 8.310 nan 0.000 0.513 37 P HA 0.105 nan 4.420 nan 0.000 0.241 37 P C 0.037 177.512 177.300 0.291 0.000 1.191 37 P CA 0.282 63.485 63.100 0.172 0.000 0.771 37 P CB -0.003 31.756 31.700 0.099 0.000 0.929 38 S N 0.282 116.129 115.700 0.244 0.000 2.430 38 S HA 0.183 4.653 4.470 -0.000 0.000 0.289 38 S C 1.029 175.668 174.600 0.065 0.000 1.143 38 S CA -0.695 57.600 58.200 0.158 0.000 1.067 38 S CB 0.104 63.347 63.200 0.071 0.000 0.964 38 S HN -0.131 nan 8.310 nan 0.000 0.485 39 L N 6.254 127.443 121.223 -0.056 0.000 2.083 39 L HA -0.004 4.335 4.340 -0.000 0.000 0.209 39 L C 1.642 178.370 176.870 -0.236 0.000 1.083 39 L CA 2.013 56.620 54.840 -0.388 0.000 0.752 39 L CB -0.931 40.971 42.059 -0.262 0.000 0.899 39 L HN 0.778 nan 8.230 nan 0.000 0.433 40 N N -0.075 118.563 118.700 -0.104 0.000 2.120 40 N HA -0.139 4.600 4.740 -0.000 0.000 0.188 40 N C 1.884 177.355 175.510 -0.065 0.000 1.024 40 N CA 1.474 54.481 53.050 -0.073 0.000 0.852 40 N CB -0.439 38.028 38.487 -0.034 0.000 1.003 40 N HN 0.511 nan 8.380 nan 0.000 0.424 41 A N 0.941 123.734 122.820 -0.045 0.000 1.877 41 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 41 A C 2.313 179.869 177.584 -0.046 0.000 1.186 41 A CA 1.746 53.768 52.037 -0.025 0.000 0.620 41 A CB -1.100 17.907 19.000 0.012 0.000 0.822 41 A HN 0.326 nan 8.150 nan 0.000 0.443 42 A N -0.365 122.394 122.820 -0.101 0.000 1.940 42 A HA -0.181 4.138 4.320 -0.000 0.000 0.219 42 A C 2.089 179.609 177.584 -0.107 0.000 1.176 42 A CA 2.021 53.985 52.037 -0.122 0.000 0.631 42 A CB -0.421 18.354 19.000 -0.375 0.000 0.814 42 A HN 0.540 nan 8.150 nan 0.000 0.446 43 K N -0.503 119.820 120.400 -0.129 0.000 2.097 43 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 43 K C 2.480 179.052 176.600 -0.048 0.000 1.049 43 K CA 1.330 57.565 56.287 -0.086 0.000 0.933 43 K CB -0.207 32.242 32.500 -0.084 0.000 0.717 43 K HN 0.450 nan 8.250 nan 0.000 0.442 44 S N 0.719 116.395 115.700 -0.040 0.000 2.348 44 S HA -0.176 4.294 4.470 -0.000 0.000 0.221 44 S C 1.791 176.382 174.600 -0.015 0.000 1.033 44 S CA 1.273 59.459 58.200 -0.023 0.000 1.010 44 S CB -0.159 63.030 63.200 -0.019 0.000 0.891 44 S HN 0.200 nan 8.310 nan 0.000 0.442 45 E N 0.896 121.089 120.200 -0.011 0.000 2.058 45 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 45 E C 2.104 178.712 176.600 0.012 0.000 0.997 45 E CA 1.038 57.442 56.400 0.006 0.000 0.801 45 E CB -0.803 28.906 29.700 0.014 0.000 0.746 45 E HN 0.464 nan 8.360 nan 0.000 0.450 46 L N 2.022 123.246 121.223 0.001 0.000 2.012 46 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 46 L C 1.545 178.407 176.870 -0.014 0.000 1.073 46 L CA 2.003 56.842 54.840 -0.002 0.000 0.748 46 L CB -0.677 41.374 42.059 -0.013 0.000 0.891 46 L HN -0.056 nan 8.230 nan 0.000 0.431 47 D N -0.469 119.922 120.400 -0.015 0.000 2.144 47 D HA -0.232 4.408 4.640 -0.000 0.000 0.199 47 D C 2.125 178.417 176.300 -0.012 0.000 0.984 47 D CA 1.469 55.460 54.000 -0.015 0.000 0.834 47 D CB -0.095 40.696 40.800 -0.015 0.000 0.955 47 D HN 0.465 nan 8.370 nan 0.000 0.465 48 K N 0.801 121.196 120.400 -0.009 0.000 2.057 48 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 48 K C 2.002 178.597 176.600 -0.008 0.000 1.050 48 K CA 1.219 57.502 56.287 -0.006 0.000 0.935 48 K CB -0.034 32.465 32.500 -0.001 0.000 0.715 48 K HN 0.006 nan 8.250 nan 0.000 0.439 49 A N 1.143 123.957 122.820 -0.010 0.000 1.933 49 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 49 A C 1.969 179.527 177.584 -0.045 0.000 1.175 49 A CA 1.206 53.226 52.037 -0.030 0.000 0.628 49 A CB -0.330 18.634 19.000 -0.060 0.000 0.814 49 A HN 0.347 nan 8.150 nan 0.000 0.444 50 I N -1.661 118.886 120.570 -0.038 0.000 3.228 50 I HA 0.110 4.280 4.170 -0.000 0.000 0.279 50 I C 1.773 177.879 176.117 -0.018 0.000 1.221 50 I CA 1.329 62.610 61.300 -0.032 0.000 1.458 50 I CB -1.152 36.831 38.000 -0.028 0.000 1.105 50 I HN 0.513 nan 8.210 nan 0.000 0.445 51 G N 2.935 111.726 108.800 -0.015 0.000 2.136 51 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.242 51 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.242 51 G C 0.370 175.265 174.900 -0.008 0.000 0.989 51 G CA 0.492 45.586 45.100 -0.010 0.000 0.682 51 G HN 0.568 nan 8.290 nan 0.000 0.522 52 R N -1.702 118.793 120.500 -0.009 0.000 2.741 52 R HA 0.461 4.801 4.340 -0.000 0.000 0.274 52 R C -1.414 174.880 176.300 -0.009 0.000 1.029 52 R CA -1.027 55.068 56.100 -0.008 0.000 0.880 52 R CB 0.220 30.517 30.300 -0.006 0.000 1.264 52 R HN 0.026 nan 8.270 nan 0.000 0.465 53 N N 1.234 119.930 118.700 -0.008 0.000 2.482 53 N HA 0.026 4.766 4.740 -0.000 0.000 0.242 53 N C 0.336 175.841 175.510 -0.008 0.000 1.100 53 N CA 0.351 53.396 53.050 -0.009 0.000 0.946 53 N CB 1.331 39.813 38.487 -0.008 0.000 1.227 53 N HN 0.681 nan 8.380 nan 0.000 0.508 54 T N 0.249 114.797 114.554 -0.010 0.000 3.054 54 T HA -0.042 4.308 4.350 -0.000 0.000 0.259 54 T C 1.053 175.749 174.700 -0.008 0.000 1.092 54 T CA 0.319 62.415 62.100 -0.008 0.000 1.121 54 T CB 0.006 68.869 68.868 -0.008 0.000 0.912 54 T HN 0.576 nan 8.240 nan 0.000 0.489 55 N N 0.775 119.468 118.700 -0.013 0.000 2.863 55 N HA -0.186 4.554 4.740 -0.000 0.000 0.245 55 N C 1.007 176.508 175.510 -0.016 0.000 1.001 55 N CA 1.746 54.788 53.050 -0.014 0.000 0.901 55 N CB -1.514 36.969 38.487 -0.008 0.000 1.124 55 N HN 1.232 nan 8.380 nan 0.000 0.582 56 G N -3.141 105.649 108.800 -0.017 0.000 2.176 56 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.232 56 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.232 56 G C -0.194 174.712 174.900 0.009 0.000 0.986 56 G CA 0.227 45.318 45.100 -0.016 0.000 0.643 56 G HN 0.935 nan 8.290 nan 0.000 0.522 57 V N 2.081 122.002 119.914 0.011 0.000 2.735 57 V HA 0.838 4.957 4.120 -0.000 0.000 0.310 57 V C 0.446 176.552 176.094 0.019 0.000 1.061 57 V CA -0.452 61.861 62.300 0.022 0.000 0.913 57 V CB 1.930 33.764 31.823 0.018 0.000 1.005 57 V HN 0.795 nan 8.190 nan 0.000 0.428 58 I N 0.457 121.044 120.570 0.028 0.000 3.074 58 I HA 0.843 5.013 4.170 -0.000 0.000 0.310 58 I C 0.172 176.303 176.117 0.024 0.000 1.153 58 I CA -0.618 60.695 61.300 0.022 0.000 0.993 58 I CB 2.565 40.577 38.000 0.021 0.000 1.237 58 I HN 0.671 nan 8.210 nan 0.000 0.443 59 T N -0.541 114.024 114.554 0.019 0.000 2.824 59 T HA 0.279 4.629 4.350 -0.000 0.000 0.277 59 T C 0.841 175.557 174.700 0.025 0.000 0.975 59 T CA -0.281 61.831 62.100 0.019 0.000 0.966 59 T CB 1.703 70.580 68.868 0.015 0.000 1.054 59 T HN 0.923 nan 8.240 nan 0.000 0.533 60 K N 0.471 120.885 120.400 0.023 0.000 2.032 60 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 60 K C 1.629 178.251 176.600 0.037 0.000 1.048 60 K CA 2.296 58.599 56.287 0.027 0.000 0.927 60 K CB -0.568 31.943 32.500 0.019 0.000 0.712 60 K HN 0.745 nan 8.250 nan 0.000 0.441 61 D N 0.254 120.673 120.400 0.031 0.000 2.123 61 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 61 D C 1.692 178.018 176.300 0.043 0.000 0.992 61 D CA 1.491 55.512 54.000 0.036 0.000 0.833 61 D CB 0.002 40.816 40.800 0.023 0.000 0.954 61 D HN 0.361 nan 8.370 nan 0.000 0.455 62 E N 0.410 120.629 120.200 0.031 0.000 2.058 62 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 62 E C 2.208 178.831 176.600 0.038 0.000 0.997 62 E CA 1.039 57.453 56.400 0.024 0.000 0.801 62 E CB -0.154 29.554 29.700 0.012 0.000 0.746 62 E HN 0.290 nan 8.360 nan 0.000 0.450 63 A N 1.304 124.155 122.820 0.052 0.000 1.908 63 A HA -0.262 4.057 4.320 -0.000 0.000 0.218 63 A C 1.924 179.592 177.584 0.141 0.000 1.181 63 A CA 1.640 53.724 52.037 0.078 0.000 0.627 63 A CB -0.460 18.580 19.000 0.066 0.000 0.818 63 A HN 0.189 nan 8.150 nan 0.000 0.445 64 E N -0.656 119.630 120.200 0.143 0.000 2.110 64 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 64 E C 2.088 178.834 176.600 0.243 0.000 0.988 64 E CA 1.244 57.783 56.400 0.231 0.000 0.804 64 E CB -0.091 29.704 29.700 0.158 0.000 0.745 64 E HN 0.650 nan 8.360 nan 0.000 0.458 65 K N 0.911 121.396 120.400 0.142 0.000 2.002 65 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 65 K C 2.153 178.826 176.600 0.122 0.000 1.048 65 K CA 0.896 57.246 56.287 0.105 0.000 0.930 65 K CB -0.049 32.482 32.500 0.051 0.000 0.714 65 K HN 0.086 nan 8.250 nan 0.000 0.438 66 L N 0.381 121.661 121.223 0.096 0.000 2.079 66 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 66 L C 2.477 179.513 176.870 0.277 0.000 1.081 66 L CA 1.070 55.950 54.840 0.066 0.000 0.752 66 L CB -0.492 41.524 42.059 -0.073 0.000 0.896 66 L HN 0.258 nan 8.230 nan 0.000 0.433 67 F N 1.189 121.240 119.950 0.168 0.000 2.146 67 F HA -0.171 4.356 4.527 0.000 0.000 0.298 67 F C 2.441 178.410 175.800 0.281 0.000 1.096 67 F CA 1.306 59.461 58.000 0.260 0.000 1.275 67 F CB -0.550 38.593 39.000 0.239 0.000 1.008 67 F HN 0.094 nan 8.300 nan 0.000 0.480 68 N N 0.555 119.396 118.700 0.236 0.000 2.069 68 N HA -0.209 4.531 4.740 -0.000 0.000 0.191 68 N C 1.824 177.398 175.510 0.107 0.000 1.031 68 N CA 1.792 54.937 53.050 0.157 0.000 0.852 68 N CB -0.395 38.174 38.487 0.138 0.000 1.018 68 N HN 0.522 nan 8.380 nan 0.000 0.423 69 Q N 0.358 120.228 119.800 0.118 0.000 2.079 69 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 69 Q C 1.231 177.291 176.000 0.099 0.000 0.974 69 Q CA 1.079 56.937 55.803 0.091 0.000 0.840 69 Q CB -0.007 28.779 28.738 0.080 0.000 0.898 69 Q HN 0.329 nan 8.270 nan 0.000 0.430 70 D N 0.137 120.639 120.400 0.171 0.000 2.117 70 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 70 D C 2.009 178.412 176.300 0.171 0.000 0.987 70 D CA 0.991 55.099 54.000 0.179 0.000 0.829 70 D CB -0.186 40.790 40.800 0.293 0.000 0.961 70 D HN 0.066 nan 8.370 nan 0.000 0.460 71 V N 1.367 121.323 119.914 0.069 0.000 2.358 71 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 71 V C 2.236 178.295 176.094 -0.060 0.000 1.047 71 V CA 1.641 63.869 62.300 -0.120 0.000 1.035 71 V CB -0.386 31.036 31.823 -0.668 0.000 0.658 71 V HN 0.148 nan 8.190 nan 0.000 0.452 72 D N 0.345 120.737 120.400 -0.014 0.000 2.123 72 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 72 D C 2.167 178.463 176.300 -0.006 0.000 0.992 72 D CA 1.748 55.752 54.000 0.008 0.000 0.833 72 D CB 0.121 40.944 40.800 0.038 0.000 0.954 72 D HN 0.406 nan 8.370 nan 0.000 0.455 73 A N 0.815 123.636 122.820 0.003 0.000 1.930 73 A HA 0.022 4.341 4.320 -0.000 0.000 0.217 73 A C 2.384 179.948 177.584 -0.033 0.000 1.175 73 A CA 2.011 54.039 52.037 -0.015 0.000 0.627 73 A CB -0.639 18.353 19.000 -0.012 0.000 0.815 73 A HN 0.305 nan 8.150 nan 0.000 0.443 74 A N -0.368 122.444 122.820 -0.013 0.000 1.883 74 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 74 A C 2.237 179.777 177.584 -0.073 0.000 1.186 74 A CA 1.913 53.940 52.037 -0.016 0.000 0.624 74 A CB -1.067 17.980 19.000 0.079 0.000 0.822 74 A HN 0.393 nan 8.150 nan 0.000 0.444 75 V N 0.197 120.062 119.914 -0.082 0.000 2.287 75 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 75 V C 2.785 178.768 176.094 -0.184 0.000 1.053 75 V CA 2.181 64.390 62.300 -0.151 0.000 1.027 75 V CB -0.813 30.960 31.823 -0.084 0.000 0.646 75 V HN 0.459 nan 8.190 nan 0.000 0.447 76 R N 0.339 120.775 120.500 -0.107 0.000 2.081 76 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 76 R C 2.457 178.696 176.300 -0.101 0.000 1.131 76 R CA 1.575 57.620 56.100 -0.091 0.000 0.960 76 R CB -1.387 28.881 30.300 -0.053 0.000 0.856 76 R HN 0.587 nan 8.270 nan 0.000 0.436 77 G N 0.967 109.710 108.800 -0.095 0.000 2.442 77 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.219 77 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.219 77 G C 1.649 176.477 174.900 -0.120 0.000 1.141 77 G CA 0.508 45.554 45.100 -0.091 0.000 0.763 77 G HN 0.232 nan 8.290 nan 0.000 0.554 78 I N 0.394 120.860 120.570 -0.175 0.000 2.142 78 I HA -0.154 4.016 4.170 -0.000 0.000 0.240 78 I C 2.658 178.642 176.117 -0.221 0.000 1.078 78 I CA 0.865 62.026 61.300 -0.232 0.000 1.343 78 I CB -0.164 37.579 38.000 -0.429 0.000 1.046 78 I HN 0.125 nan 8.210 nan 0.000 0.405 79 L N -0.175 120.899 121.223 -0.249 0.000 2.191 79 L HA -0.174 4.165 4.340 -0.000 0.000 0.212 79 L C 2.459 179.275 176.870 -0.090 0.000 1.103 79 L CA 1.066 55.804 54.840 -0.170 0.000 0.769 79 L CB -0.577 41.395 42.059 -0.144 0.000 0.908 79 L HN 0.190 nan 8.230 nan 0.000 0.438 80 R N -0.256 120.196 120.500 -0.081 0.000 2.276 80 R HA 0.053 4.392 4.340 -0.000 0.000 0.196 80 R C 0.580 176.854 176.300 -0.045 0.000 0.961 80 R CA -0.033 56.035 56.100 -0.052 0.000 1.024 80 R CB -0.004 30.268 30.300 -0.046 0.000 0.940 80 R HN 0.281 nan 8.270 nan 0.000 0.480 81 N N 0.439 119.106 118.700 -0.054 0.000 2.422 81 N HA 0.090 4.829 4.740 -0.000 0.000 0.266 81 N C 0.451 175.945 175.510 -0.025 0.000 1.007 81 N CA 0.111 53.137 53.050 -0.039 0.000 0.941 81 N CB 1.810 40.269 38.487 -0.047 0.000 1.115 81 N HN -0.028 nan 8.380 nan 0.000 0.492 82 A N 4.407 127.218 122.820 -0.015 0.000 1.978 82 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 82 A C 1.812 179.398 177.584 0.003 0.000 1.170 82 A CA 1.598 53.633 52.037 -0.004 0.000 0.636 82 A CB -0.021 18.977 19.000 -0.003 0.000 0.810 82 A HN 0.731 nan 8.150 nan 0.000 0.448 83 K N -0.777 119.625 120.400 0.002 0.000 2.284 83 K HA 0.312 4.632 4.320 -0.000 0.000 0.198 83 K C 1.649 178.259 176.600 0.017 0.000 1.048 83 K CA 0.406 56.701 56.287 0.012 0.000 0.987 83 K CB -0.097 32.411 32.500 0.014 0.000 0.800 83 K HN 0.440 nan 8.250 nan 0.000 0.486 84 L N 0.685 121.909 121.223 0.002 0.000 2.095 84 L HA -0.013 4.327 4.340 -0.000 0.000 0.204 84 L C 2.405 179.300 176.870 0.042 0.000 1.080 84 L CA 0.927 55.773 54.840 0.009 0.000 0.759 84 L CB -0.313 41.724 42.059 -0.035 0.000 0.914 84 L HN 0.113 nan 8.230 nan 0.000 0.439 85 K N 0.556 120.967 120.400 0.018 0.000 2.059 85 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 85 K C -0.523 176.149 176.600 0.120 0.000 1.050 85 K CA 1.901 58.218 56.287 0.050 0.000 0.927 85 K CB -0.880 31.627 32.500 0.012 0.000 0.714 85 K HN 0.183 nan 8.250 nan 0.000 0.447 86 P HA -0.118 nan 4.420 nan 0.000 0.218 86 P C 1.494 178.846 177.300 0.086 0.000 1.148 86 P CA 1.027 64.170 63.100 0.072 0.000 0.822 86 P CB -0.018 31.709 31.700 0.045 0.000 0.784 87 V N -1.299 118.675 119.914 0.100 0.000 2.379 87 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 87 V C 2.498 178.667 176.094 0.126 0.000 1.044 87 V CA 1.557 63.918 62.300 0.101 0.000 1.036 87 V CB -1.471 30.409 31.823 0.096 0.000 0.664 87 V HN -0.001 nan 8.190 nan 0.000 0.453 88 Y N 1.534 121.848 120.300 0.022 0.000 2.145 88 Y HA -0.236 4.313 4.550 -0.002 0.000 0.286 88 Y C 2.360 178.275 175.900 0.025 0.000 1.145 88 Y CA 2.067 60.179 58.100 0.020 0.000 1.148 88 Y CB -0.300 38.164 38.460 0.007 0.000 0.981 88 Y HN 0.271 nan 8.280 nan 0.000 0.507 89 D N -0.562 119.940 120.400 0.170 0.000 2.221 89 D HA -0.168 4.472 4.640 -0.000 0.000 0.204 89 D C 2.343 178.642 176.300 -0.001 0.000 0.982 89 D CA 1.584 55.626 54.000 0.071 0.000 0.857 89 D CB -0.417 40.445 40.800 0.105 0.000 0.934 89 D HN 0.485 nan 8.370 nan 0.000 0.475 90 S N -0.704 115.008 115.700 0.020 0.000 2.522 90 S HA 0.018 4.488 4.470 -0.000 0.000 0.227 90 S C 0.953 175.561 174.600 0.013 0.000 0.986 90 S CA -0.109 58.102 58.200 0.019 0.000 0.929 90 S CB -0.150 63.072 63.200 0.037 0.000 0.769 90 S HN 0.088 nan 8.310 nan 0.000 0.529 91 L N 2.528 123.723 121.223 -0.047 0.000 2.416 91 L HA 0.433 4.773 4.340 -0.000 0.000 0.262 91 L C 0.560 177.368 176.870 -0.104 0.000 1.093 91 L CA -1.101 53.714 54.840 -0.041 0.000 0.801 91 L CB 0.496 42.500 42.059 -0.092 0.000 1.191 91 L HN 0.319 nan 8.230 nan 0.000 0.459 92 D N 0.610 120.957 120.400 -0.090 0.000 2.414 92 D HA 0.111 4.750 4.640 -0.000 0.000 0.251 92 D C 0.753 176.953 176.300 -0.167 0.000 1.252 92 D CA -0.145 53.786 54.000 -0.115 0.000 0.999 92 D CB 1.266 41.992 40.800 -0.122 0.000 1.093 92 D HN 0.559 nan 8.370 nan 0.000 0.515 93 A N 0.381 123.122 122.820 -0.131 0.000 1.877 93 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 93 A C 2.407 179.911 177.584 -0.134 0.000 1.186 93 A CA 1.524 53.499 52.037 -0.103 0.000 0.620 93 A CB -0.965 18.022 19.000 -0.021 0.000 0.822 93 A HN 0.417 nan 8.150 nan 0.000 0.443 94 V N 0.072 119.840 119.914 -0.244 0.000 2.295 94 V HA -0.268 3.851 4.120 -0.000 0.000 0.246 94 V C 2.655 178.490 176.094 -0.432 0.000 1.049 94 V CA 2.260 64.263 62.300 -0.494 0.000 1.024 94 V CB -0.828 30.550 31.823 -0.742 0.000 0.648 94 V HN 0.536 nan 8.190 nan 0.000 0.447 95 R N -0.293 120.005 120.500 -0.337 0.000 2.081 95 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 95 R C 2.520 178.729 176.300 -0.152 0.000 1.131 95 R CA 1.431 57.380 56.100 -0.252 0.000 0.960 95 R CB -0.401 29.739 30.300 -0.267 0.000 0.856 95 R HN 0.450 nan 8.270 nan 0.000 0.436 96 R N 0.515 120.910 120.500 -0.175 0.000 2.103 96 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 96 R C 2.393 178.708 176.300 0.025 0.000 1.142 96 R CA 1.626 57.637 56.100 -0.149 0.000 0.960 96 R CB -0.497 29.606 30.300 -0.329 0.000 0.858 96 R HN 0.247 nan 8.270 nan 0.000 0.439 97 A N 1.023 123.844 122.820 0.001 0.000 1.948 97 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 97 A C 2.352 179.970 177.584 0.056 0.000 1.177 97 A CA 1.872 53.954 52.037 0.075 0.000 0.636 97 A CB -0.706 18.417 19.000 0.205 0.000 0.815 97 A HN 0.451 nan 8.150 nan 0.000 0.449 98 A N -0.821 122.003 122.820 0.006 0.000 1.933 98 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 98 A C 2.114 179.737 177.584 0.065 0.000 1.175 98 A CA 1.693 53.764 52.037 0.058 0.000 0.628 98 A CB -0.526 18.500 19.000 0.044 0.000 0.814 98 A HN 0.633 nan 8.150 nan 0.000 0.444 99 L N -0.128 121.129 121.223 0.057 0.000 2.093 99 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 99 L C 2.176 179.076 176.870 0.049 0.000 1.085 99 L CA 1.458 56.328 54.840 0.051 0.000 0.755 99 L CB -0.361 41.773 42.059 0.126 0.000 0.904 99 L HN 0.434 nan 8.230 nan 0.000 0.435 100 I N -0.452 120.172 120.570 0.091 0.000 2.226 100 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 100 I C 2.361 178.514 176.117 0.060 0.000 1.100 100 I CA 1.323 62.660 61.300 0.063 0.000 1.374 100 I CB -0.606 37.430 38.000 0.059 0.000 1.057 100 I HN 0.420 nan 8.210 nan 0.000 0.413 101 N N 1.315 120.047 118.700 0.054 0.000 2.069 101 N HA -0.218 4.522 4.740 -0.000 0.000 0.191 101 N C 1.958 177.548 175.510 0.134 0.000 1.031 101 N CA 1.824 54.921 53.050 0.079 0.000 0.852 101 N CB -0.104 38.454 38.487 0.119 0.000 1.018 101 N HN 0.297 nan 8.380 nan 0.000 0.423 102 M N -0.119 119.505 119.600 0.039 0.000 2.132 102 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 102 M C 2.151 178.378 176.300 -0.121 0.000 1.065 102 M CA 0.902 56.131 55.300 -0.119 0.000 1.122 102 M CB 0.038 32.433 32.600 -0.342 0.000 1.365 102 M HN -0.046 nan 8.290 nan 0.000 0.411 103 V N -0.143 119.729 119.914 -0.069 0.000 2.295 103 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 103 V C 2.065 178.165 176.094 0.011 0.000 1.049 103 V CA 1.964 64.223 62.300 -0.068 0.000 1.024 103 V CB -0.781 31.002 31.823 -0.065 0.000 0.648 103 V HN 0.420 nan 8.190 nan 0.000 0.447 104 F N 0.458 120.372 119.950 -0.060 0.000 2.154 104 F HA -0.282 4.244 4.527 -0.001 0.000 0.301 104 F C 2.556 178.357 175.800 0.003 0.000 1.087 104 F CA 2.461 60.451 58.000 -0.018 0.000 1.274 104 F CB -0.097 38.916 39.000 0.020 0.000 1.009 104 F HN 0.144 nan 8.300 nan 0.000 0.485 105 Q N -0.088 119.868 119.800 0.260 0.000 2.089 105 Q HA -0.117 4.223 4.340 -0.000 0.000 0.195 105 Q C 1.895 177.919 176.000 0.040 0.000 0.963 105 Q CA 1.598 57.517 55.803 0.193 0.000 0.834 105 Q CB -0.000 28.897 28.738 0.266 0.000 0.906 105 Q HN 0.613 nan 8.270 nan 0.000 0.452 106 M N -2.158 117.412 119.600 -0.051 0.000 2.346 106 M HA 0.401 4.881 4.480 -0.000 0.000 0.280 106 M C 0.404 176.646 176.300 -0.098 0.000 1.075 106 M CA 0.417 55.668 55.300 -0.080 0.000 0.989 106 M CB 1.200 33.720 32.600 -0.133 0.000 1.447 106 M HN 0.100 nan 8.290 nan 0.000 0.511 107 G N 2.660 111.395 108.800 -0.108 0.000 2.755 107 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.686 107 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.686 107 G C 0.096 174.928 174.900 -0.114 0.000 1.427 107 G CA 0.195 45.231 45.100 -0.107 0.000 0.873 107 G HN 0.768 nan 8.290 nan 0.000 0.580 108 E N -0.431 119.710 120.200 -0.097 0.000 2.085 108 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 108 E C 2.241 178.794 176.600 -0.078 0.000 0.994 108 E CA 2.198 58.543 56.400 -0.092 0.000 0.801 108 E CB -0.379 29.273 29.700 -0.080 0.000 0.743 108 E HN 0.588 nan 8.360 nan 0.000 0.453 109 T N 0.365 114.884 114.554 -0.059 0.000 2.674 109 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 109 T C 1.811 176.500 174.700 -0.020 0.000 1.039 109 T CA 1.490 63.570 62.100 -0.032 0.000 1.150 109 T CB -0.837 68.016 68.868 -0.025 0.000 0.864 109 T HN 0.487 nan 8.240 nan 0.000 0.427 110 G N 1.097 109.876 108.800 -0.035 0.000 2.446 110 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 110 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 110 G C 1.705 176.557 174.900 -0.080 0.000 1.168 110 G CA 1.099 46.192 45.100 -0.011 0.000 0.771 110 G HN 0.447 nan 8.290 nan 0.000 0.551 111 V N 1.560 121.321 119.914 -0.254 0.000 2.515 111 V HA -0.055 4.065 4.120 -0.000 0.000 0.250 111 V C 3.257 179.251 176.094 -0.168 0.000 1.058 111 V CA 1.652 63.680 62.300 -0.453 0.000 1.064 111 V CB -0.762 30.824 31.823 -0.396 0.000 0.675 111 V HN 0.472 nan 8.190 nan 0.000 0.461 112 A N 0.618 123.399 122.820 -0.065 0.000 2.131 112 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 112 A C 2.153 179.782 177.584 0.075 0.000 1.158 112 A CA 1.597 53.635 52.037 0.002 0.000 0.665 112 A CB -0.717 18.277 19.000 -0.009 0.000 0.795 112 A HN 0.570 nan 8.150 nan 0.000 0.460 113 G N -2.364 106.528 108.800 0.152 0.000 3.042 113 G HA2 0.279 4.238 3.960 -0.000 0.000 0.212 113 G HA3 0.279 4.238 3.960 -0.000 0.000 0.212 113 G C 0.115 175.176 174.900 0.268 0.000 1.166 113 G CA -0.211 45.005 45.100 0.192 0.000 0.767 113 G HN 0.312 nan 8.290 nan 0.000 0.546 114 F N 2.062 122.001 119.950 -0.019 0.000 2.733 114 F HA 0.266 4.792 4.527 -0.002 0.000 0.344 114 F C 1.931 177.731 175.800 -0.001 0.000 1.179 114 F CA -0.708 57.287 58.000 -0.009 0.000 1.316 114 F CB -0.352 38.630 39.000 -0.030 0.000 1.577 114 F HN -0.081 nan 8.300 nan 0.000 0.591 115 T N -0.001 114.627 114.554 0.122 0.000 2.597 115 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 115 T C 2.081 176.817 174.700 0.060 0.000 1.053 115 T CA 1.976 64.120 62.100 0.074 0.000 1.165 115 T CB -0.072 68.817 68.868 0.036 0.000 0.863 115 T HN 0.366 nan 8.240 nan 0.000 0.427 116 N N 1.063 119.786 118.700 0.038 0.000 2.104 116 N HA -0.058 4.681 4.740 -0.000 0.000 0.190 116 N C 2.145 177.684 175.510 0.049 0.000 1.024 116 N CA 1.267 54.332 53.050 0.025 0.000 0.853 116 N CB -0.561 37.925 38.487 -0.002 0.000 1.008 116 N HN 0.294 nan 8.380 nan 0.000 0.424 117 S N 1.078 116.833 115.700 0.092 0.000 2.406 117 S HA 0.110 4.580 4.470 -0.000 0.000 0.228 117 S C 2.166 176.834 174.600 0.114 0.000 1.020 117 S CA 0.277 58.551 58.200 0.123 0.000 0.965 117 S CB -0.082 63.244 63.200 0.210 0.000 0.798 117 S HN 0.219 nan 8.310 nan 0.000 0.488 118 L N 1.091 122.382 121.223 0.114 0.000 2.046 118 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 118 L C 2.757 179.662 176.870 0.058 0.000 1.077 118 L CA 1.272 56.165 54.840 0.089 0.000 0.747 118 L CB -0.376 41.731 42.059 0.081 0.000 0.896 118 L HN 0.249 nan 8.230 nan 0.000 0.432 119 R N 0.086 120.611 120.500 0.042 0.000 2.075 119 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 119 R C 2.320 178.613 176.300 -0.012 0.000 1.126 119 R CA 1.427 57.534 56.100 0.012 0.000 0.963 119 R CB -0.136 30.168 30.300 0.006 0.000 0.858 119 R HN 0.251 nan 8.270 nan 0.000 0.435 120 M N 0.439 120.037 119.600 -0.002 0.000 2.117 120 M HA -0.161 4.318 4.480 -0.000 0.000 0.262 120 M C 2.167 178.426 176.300 -0.067 0.000 1.065 120 M CA 1.539 56.817 55.300 -0.038 0.000 1.114 120 M CB -0.107 32.488 32.600 -0.009 0.000 1.361 120 M HN 0.180 nan 8.290 nan 0.000 0.408 121 L N -0.539 120.698 121.223 0.024 0.000 2.046 121 L HA -0.246 4.093 4.340 -0.000 0.000 0.208 121 L C 2.601 179.462 176.870 -0.016 0.000 1.077 121 L CA 1.429 56.315 54.840 0.078 0.000 0.747 121 L CB -0.669 41.499 42.059 0.183 0.000 0.896 121 L HN 0.399 nan 8.230 nan 0.000 0.432 122 Q N -0.008 119.787 119.800 -0.008 0.000 2.226 122 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 122 Q C 1.921 177.860 176.000 -0.102 0.000 0.975 122 Q CA 1.311 57.101 55.803 -0.022 0.000 0.866 122 Q CB 0.113 28.850 28.738 -0.001 0.000 0.915 122 Q HN 0.556 nan 8.270 nan 0.000 0.440 123 Q N -0.189 119.516 119.800 -0.158 0.000 2.444 123 Q HA 0.020 4.360 4.340 -0.000 0.000 0.206 123 Q C -0.293 175.482 176.000 -0.375 0.000 0.948 123 Q CA 0.238 55.918 55.803 -0.204 0.000 0.946 123 Q CB 0.444 29.084 28.738 -0.163 0.000 1.027 123 Q HN 0.224 nan 8.270 nan 0.000 0.513 124 K N 0.309 120.315 120.400 -0.657 0.000 3.230 124 K HA -0.180 4.140 4.320 -0.000 0.000 0.285 124 K C -0.522 175.206 176.600 -1.453 0.000 1.196 124 K CA 0.500 55.910 56.287 -1.461 0.000 0.838 124 K CB -1.164 30.829 32.500 -0.844 0.000 1.262 124 K HN 0.245 nan 8.250 nan 0.000 0.492 125 R N 0.359 120.368 120.500 -0.819 0.000 3.570 125 R HA 0.097 4.437 4.340 -0.000 0.000 0.233 125 R C 0.786 176.956 176.300 -0.218 0.000 1.492 125 R CA -0.326 55.513 56.100 -0.436 0.000 1.504 125 R CB -0.208 29.952 30.300 -0.233 0.000 1.314 125 R HN 0.260 nan 8.270 nan 0.000 0.687 126 W N 0.630 121.931 121.300 0.002 0.000 2.317 126 W HA -0.235 4.426 4.660 0.001 0.000 0.318 126 W C 1.227 177.751 176.519 0.008 0.000 1.227 126 W CA 0.633 57.980 57.345 0.004 0.000 1.269 126 W CB -0.119 29.338 29.460 -0.004 0.000 1.155 126 W HN 0.359 nan 8.180 nan 0.000 0.484 127 D N 0.047 120.575 120.400 0.213 0.000 2.144 127 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 127 D C 1.791 178.137 176.300 0.078 0.000 0.978 127 D CA 1.535 55.609 54.000 0.123 0.000 0.833 127 D CB -0.516 40.335 40.800 0.085 0.000 0.961 127 D HN 0.279 nan 8.370 nan 0.000 0.470 128 E N 0.585 120.815 120.200 0.049 0.000 2.072 128 E HA -0.077 4.272 4.350 -0.000 0.000 0.191 128 E C 2.106 178.735 176.600 0.047 0.000 0.985 128 E CA 1.036 57.452 56.400 0.027 0.000 0.801 128 E CB -0.102 29.595 29.700 -0.004 0.000 0.750 128 E HN 0.211 nan 8.360 nan 0.000 0.452 129 A N 1.510 124.377 122.820 0.077 0.000 1.908 129 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 129 A C 2.410 180.068 177.584 0.124 0.000 1.181 129 A CA 1.827 53.930 52.037 0.110 0.000 0.627 129 A CB -0.816 18.284 19.000 0.168 0.000 0.818 129 A HN 0.303 nan 8.150 nan 0.000 0.445 130 A N -0.778 122.117 122.820 0.126 0.000 1.902 130 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 130 A C 2.247 179.855 177.584 0.041 0.000 1.181 130 A CA 1.830 53.931 52.037 0.107 0.000 0.623 130 A CB -0.878 18.184 19.000 0.104 0.000 0.818 130 A HN 0.396 nan 8.150 nan 0.000 0.443 131 V N 0.946 120.873 119.914 0.021 0.000 2.358 131 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 131 V C 2.473 178.548 176.094 -0.032 0.000 1.047 131 V CA 2.029 64.312 62.300 -0.027 0.000 1.035 131 V CB -0.830 30.983 31.823 -0.016 0.000 0.658 131 V HN 0.735 nan 8.190 nan 0.000 0.452 132 N N 0.144 118.849 118.700 0.009 0.000 2.188 132 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 132 N C 1.853 177.386 175.510 0.039 0.000 1.018 132 N CA 1.250 54.306 53.050 0.010 0.000 0.858 132 N CB -0.031 38.471 38.487 0.026 0.000 0.989 132 N HN 0.420 nan 8.380 nan 0.000 0.426 133 L N 0.714 122.009 121.223 0.120 0.000 2.201 133 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 133 L C 2.341 179.344 176.870 0.221 0.000 1.105 133 L CA 0.990 56.004 54.840 0.291 0.000 0.775 133 L CB -0.258 42.062 42.059 0.436 0.000 0.913 133 L HN 0.147 nan 8.230 nan 0.000 0.440 134 A N -0.721 122.060 122.820 -0.065 0.000 2.206 134 A HA -0.052 4.268 4.320 -0.000 0.000 0.211 134 A C 1.142 178.542 177.584 -0.306 0.000 1.158 134 A CA 0.498 52.251 52.037 -0.473 0.000 0.761 134 A CB -0.216 18.218 19.000 -0.942 0.000 0.801 134 A HN 0.238 nan 8.150 nan 0.000 0.473 135 K N 1.870 122.209 120.400 -0.103 0.000 2.518 135 K HA 0.252 4.572 4.320 -0.000 0.000 0.244 135 K C -0.628 175.974 176.600 0.003 0.000 1.232 135 K CA 0.167 56.425 56.287 -0.049 0.000 1.189 135 K CB -0.114 32.352 32.500 -0.057 0.000 1.737 135 K HN 0.485 nan 8.250 nan 0.000 0.333 136 S N -0.992 114.775 115.700 0.111 0.000 2.570 136 S HA 0.290 4.760 4.470 -0.000 0.000 0.270 136 S C 0.599 175.344 174.600 0.241 0.000 1.149 136 S CA -1.146 57.146 58.200 0.153 0.000 0.837 136 S CB 2.181 65.550 63.200 0.282 0.000 1.124 136 S HN 0.495 nan 8.310 nan 0.000 0.465 137 R N -0.170 120.456 120.500 0.209 0.000 2.096 137 R HA -0.119 4.220 4.340 -0.000 0.000 0.235 137 R C 1.852 178.329 176.300 0.295 0.000 1.127 137 R CA 1.916 58.140 56.100 0.207 0.000 0.968 137 R CB -0.516 29.889 30.300 0.175 0.000 0.861 137 R HN 0.781 nan 8.270 nan 0.000 0.440 138 W N 0.935 122.357 121.300 0.203 0.000 2.290 138 W HA -0.341 4.319 4.660 0.001 0.000 0.323 138 W C 1.882 178.514 176.519 0.189 0.000 1.260 138 W CA 2.079 59.555 57.345 0.219 0.000 1.266 138 W CB -1.168 28.493 29.460 0.334 0.000 1.149 138 W HN 0.229 nan 8.180 nan 0.000 0.482 139 Y N 1.465 121.803 120.300 0.062 0.000 2.181 139 Y HA -0.253 4.297 4.550 -0.000 0.000 0.288 139 Y C 2.229 178.050 175.900 -0.132 0.000 1.146 139 Y CA 2.776 60.729 58.100 -0.244 0.000 1.164 139 Y CB -0.987 37.412 38.460 -0.102 0.000 0.982 139 Y HN 0.057 nan 8.280 nan 0.000 0.515 140 N N -0.665 118.071 118.700 0.059 0.000 2.244 140 N HA -0.164 4.576 4.740 -0.000 0.000 0.183 140 N C 1.649 177.107 175.510 -0.087 0.000 1.016 140 N CA 1.249 54.285 53.050 -0.024 0.000 0.866 140 N CB -0.044 38.491 38.487 0.079 0.000 0.980 140 N HN 0.384 nan 8.380 nan 0.000 0.430 141 Q N -0.436 119.340 119.800 -0.040 0.000 2.096 141 Q HA 0.030 4.370 4.340 -0.000 0.000 0.197 141 Q C 0.471 176.418 176.000 -0.088 0.000 0.964 141 Q CA 1.128 56.912 55.803 -0.032 0.000 0.838 141 Q CB -0.067 28.695 28.738 0.040 0.000 0.906 141 Q HN 0.423 nan 8.270 nan 0.000 0.444 142 T N -1.887 112.569 114.554 -0.164 0.000 3.305 142 T HA 0.298 4.647 4.350 -0.000 0.000 0.348 142 T C -2.401 172.060 174.700 -0.398 0.000 1.394 142 T CA -1.542 60.438 62.100 -0.200 0.000 1.549 142 T CB 1.518 70.332 68.868 -0.091 0.000 0.962 142 T HN -0.124 nan 8.240 nan 0.000 0.609 143 P HA -0.048 nan 4.420 nan 0.000 0.217 143 P C 1.134 178.146 177.300 -0.479 0.000 1.151 143 P CA 0.939 63.582 63.100 -0.762 0.000 0.828 143 P CB 0.233 31.529 31.700 -0.674 0.000 0.788 144 N N 0.039 118.562 118.700 -0.296 0.000 2.106 144 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 144 N C 1.991 177.398 175.510 -0.172 0.000 1.029 144 N CA 1.009 53.943 53.050 -0.194 0.000 0.848 144 N CB -0.862 37.544 38.487 -0.136 0.000 1.007 144 N HN 0.170 nan 8.380 nan 0.000 0.423 145 R N 0.815 121.223 120.500 -0.154 0.000 2.075 145 R HA 0.028 4.368 4.340 -0.000 0.000 0.232 145 R C 1.975 178.206 176.300 -0.115 0.000 1.126 145 R CA 1.286 57.341 56.100 -0.075 0.000 0.963 145 R CB -0.243 30.064 30.300 0.011 0.000 0.858 145 R HN 0.167 nan 8.270 nan 0.000 0.435 146 A N 1.371 123.971 122.820 -0.367 0.000 1.883 146 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 146 A C 2.089 179.522 177.584 -0.251 0.000 1.186 146 A CA 1.790 53.401 52.037 -0.710 0.000 0.624 146 A CB -0.459 17.729 19.000 -1.354 0.000 0.822 146 A HN 0.365 nan 8.150 nan 0.000 0.444 147 K N -0.803 119.514 120.400 -0.137 0.000 2.103 147 K HA -0.129 4.190 4.320 -0.000 0.000 0.207 147 K C 2.367 178.958 176.600 -0.015 0.000 1.048 147 K CA 1.490 57.777 56.287 0.001 0.000 0.930 147 K CB -0.146 32.333 32.500 -0.035 0.000 0.716 147 K HN 0.428 nan 8.250 nan 0.000 0.444 148 R N -0.096 120.362 120.500 -0.070 0.000 2.075 148 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 148 R C 2.213 178.572 176.300 0.097 0.000 1.126 148 R CA 1.206 57.238 56.100 -0.112 0.000 0.963 148 R CB -0.260 29.808 30.300 -0.387 0.000 0.858 148 R HN 0.038 nan 8.270 nan 0.000 0.435 149 V N 1.238 121.275 119.914 0.207 0.000 2.427 149 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 149 V C 2.217 178.480 176.094 0.280 0.000 1.051 149 V CA 1.508 64.014 62.300 0.344 0.000 1.048 149 V CB -0.295 31.823 31.823 0.491 0.000 0.666 149 V HN 0.264 nan 8.190 nan 0.000 0.456 150 I N -0.142 120.578 120.570 0.250 0.000 2.252 150 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 150 I C 2.543 178.730 176.117 0.117 0.000 1.102 150 I CA 1.712 63.142 61.300 0.216 0.000 1.385 150 I CB -0.516 37.597 38.000 0.189 0.000 1.064 150 I HN 0.302 nan 8.210 nan 0.000 0.414 151 T N 0.070 114.672 114.554 0.081 0.000 2.720 151 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 151 T C 1.880 176.579 174.700 -0.002 0.000 1.037 151 T CA 2.099 64.218 62.100 0.033 0.000 1.144 151 T CB -0.349 68.529 68.868 0.017 0.000 0.864 151 T HN 0.379 nan 8.240 nan 0.000 0.444 152 T N 1.936 116.510 114.554 0.033 0.000 2.708 152 T HA -0.034 4.315 4.350 -0.000 0.000 0.266 152 T C 2.394 177.005 174.700 -0.149 0.000 1.037 152 T CA 1.204 63.271 62.100 -0.055 0.000 1.146 152 T CB -0.570 68.330 68.868 0.053 0.000 0.865 152 T HN 0.436 nan 8.240 nan 0.000 0.435 153 A N 1.361 124.153 122.820 -0.046 0.000 1.933 153 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 153 A C 2.292 179.792 177.584 -0.140 0.000 1.175 153 A CA 1.754 53.754 52.037 -0.062 0.000 0.628 153 A CB -0.519 18.532 19.000 0.085 0.000 0.814 153 A HN 0.416 nan 8.150 nan 0.000 0.444 154 R N -0.618 119.838 120.500 -0.073 0.000 2.075 154 R HA -0.089 4.251 4.340 -0.000 0.000 0.226 154 R C 2.192 178.331 176.300 -0.269 0.000 1.114 154 R CA 1.931 57.992 56.100 -0.064 0.000 0.972 154 R CB -0.247 30.075 30.300 0.036 0.000 0.869 154 R HN 0.639 nan 8.270 nan 0.000 0.437 155 T N -4.057 110.343 114.554 -0.257 0.000 3.037 155 T HA 0.192 4.542 4.350 -0.000 0.000 0.252 155 T C 1.315 175.780 174.700 -0.391 0.000 1.073 155 T CA 0.476 62.406 62.100 -0.282 0.000 1.091 155 T CB 0.561 69.333 68.868 -0.160 0.000 0.935 155 T HN 0.376 nan 8.240 nan 0.000 0.488 156 G N 1.829 110.354 108.800 -0.459 0.000 2.160 156 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.251 156 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.251 156 G C 0.231 174.878 174.900 -0.422 0.000 1.008 156 G CA 0.781 45.595 45.100 -0.477 0.000 0.724 156 G HN 1.244 nan 8.290 nan 0.000 0.514 157 T N -4.688 109.643 114.554 -0.371 0.000 2.888 157 T HA 0.590 4.940 4.350 -0.000 0.000 0.288 157 T C 0.359 174.869 174.700 -0.317 0.000 1.063 157 T CA -0.528 61.384 62.100 -0.314 0.000 1.010 157 T CB 1.377 70.174 68.868 -0.118 0.000 1.214 157 T HN 0.295 nan 8.240 nan 0.000 0.533 158 W N 0.343 121.665 121.300 0.037 0.000 3.325 158 W HA 0.238 4.898 4.660 0.000 0.000 0.370 158 W C 0.866 177.454 176.519 0.115 0.000 1.169 158 W CA -0.600 56.806 57.345 0.102 0.000 1.874 158 W CB 0.112 29.617 29.460 0.075 0.000 1.076 158 W HN 0.733 nan 8.180 nan 0.000 0.684 159 D N 0.905 121.430 120.400 0.208 0.000 2.172 159 D HA -0.244 4.396 4.640 -0.000 0.000 0.196 159 D C 2.190 178.562 176.300 0.122 0.000 0.999 159 D CA 1.773 55.856 54.000 0.140 0.000 0.856 159 D CB -0.648 40.190 40.800 0.063 0.000 0.934 159 D HN 0.229 nan 8.370 nan 0.000 0.453 160 A N -0.449 122.439 122.820 0.113 0.000 2.121 160 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 160 A C 1.259 178.742 177.584 -0.167 0.000 1.154 160 A CA 0.816 52.819 52.037 -0.055 0.000 0.679 160 A CB -0.542 18.372 19.000 -0.144 0.000 0.795 160 A HN 0.285 nan 8.150 nan 0.000 0.458 161 Y N -0.050 120.341 120.300 0.151 0.000 2.507 161 Y HA 0.219 4.769 4.550 -0.000 0.000 0.254 161 Y C 0.760 176.698 175.900 0.064 0.000 1.171 161 Y CA -0.203 57.964 58.100 0.111 0.000 1.238 161 Y CB 0.367 38.914 38.460 0.145 0.000 1.148 161 Y HN 0.193 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.499 120.400 0.164 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.348 56.287 0.102 0.000 0.838 162 K CB 0.000 32.565 32.500 0.108 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543