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 1l90_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA 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 0.000 175.742 176.300 -0.930 0.000 1.140 1 M CA 0.000 54.756 55.300 -0.906 0.000 0.988 1 M CB 0.000 31.670 32.600 -1.551 0.000 1.302 2 N N 2.133 120.399 118.700 -0.724 0.000 2.972 2 N HA 0.520 5.259 4.740 -0.001 0.000 0.262 2 N C -0.027 175.340 175.510 -0.239 0.000 1.478 2 N CA -0.701 52.153 53.050 -0.326 0.000 0.841 2 N CB 0.334 38.785 38.487 -0.061 0.000 1.512 2 N HN 0.606 nan 8.380 nan 0.000 0.548 3 I N -0.353 120.187 120.570 -0.049 0.000 2.208 3 I HA -0.058 4.111 4.170 -0.001 0.000 0.245 3 I C 1.137 177.121 176.117 -0.221 0.000 1.097 3 I CA 1.481 62.694 61.300 -0.144 0.000 1.363 3 I CB -0.491 37.375 38.000 -0.223 0.000 1.051 3 I HN 0.602 nan 8.210 nan 0.000 0.413 4 F N 1.015 120.883 119.950 -0.136 0.000 2.075 4 F HA -0.179 4.347 4.527 -0.001 0.000 0.297 4 F C 2.525 178.366 175.800 0.068 0.000 1.113 4 F CA 1.984 59.941 58.000 -0.071 0.000 1.218 4 F CB -0.796 38.135 39.000 -0.115 0.000 0.984 4 F HN 0.107 nan 8.300 nan 0.000 0.472 5 E N -0.238 120.031 120.200 0.115 0.000 2.150 5 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 5 E C 2.187 178.737 176.600 -0.083 0.000 0.985 5 E CA 1.151 57.549 56.400 -0.003 0.000 0.814 5 E CB -0.267 29.358 29.700 -0.125 0.000 0.752 5 E HN 0.431 nan 8.360 nan 0.000 0.466 6 M N 0.662 120.135 119.600 -0.212 0.000 2.067 6 M HA -0.174 4.306 4.480 -0.001 0.000 0.260 6 M C 2.088 178.317 176.300 -0.118 0.000 1.069 6 M CA 1.520 56.612 55.300 -0.347 0.000 1.117 6 M CB 0.021 32.367 32.600 -0.424 0.000 1.334 6 M HN 0.132 nan 8.290 nan 0.000 0.407 7 L N -0.301 120.883 121.223 -0.065 0.000 2.141 7 L HA -0.190 4.149 4.340 -0.001 0.000 0.209 7 L C 2.613 179.458 176.870 -0.041 0.000 1.094 7 L CA 1.103 55.908 54.840 -0.058 0.000 0.763 7 L CB -0.598 41.365 42.059 -0.159 0.000 0.908 7 L HN 0.349 nan 8.230 nan 0.000 0.437 8 R N 0.808 121.317 120.500 0.015 0.000 2.096 8 R HA -0.143 4.196 4.340 -0.001 0.000 0.235 8 R C 2.049 178.330 176.300 -0.032 0.000 1.127 8 R CA 1.521 57.565 56.100 -0.092 0.000 0.968 8 R CB -0.407 29.875 30.300 -0.031 0.000 0.861 8 R HN 0.253 nan 8.270 nan 0.000 0.440 9 I N 0.506 121.096 120.570 0.035 0.000 2.202 9 I HA -0.239 3.930 4.170 -0.001 0.000 0.242 9 I C 1.459 177.632 176.117 0.094 0.000 1.091 9 I CA 1.554 62.904 61.300 0.084 0.000 1.368 9 I CB -0.246 37.870 38.000 0.194 0.000 1.058 9 I HN 0.211 nan 8.210 nan 0.000 0.410 10 D N 0.270 120.750 120.400 0.134 0.000 2.183 10 D HA -0.123 4.516 4.640 -0.001 0.000 0.203 10 D C 2.042 178.396 176.300 0.090 0.000 0.969 10 D CA 1.037 55.117 54.000 0.134 0.000 0.842 10 D CB -0.014 40.902 40.800 0.192 0.000 0.957 10 D HN 0.349 nan 8.370 nan 0.000 0.484 11 E N -0.091 120.139 120.200 0.051 0.000 2.389 11 E HA 0.222 4.571 4.350 -0.001 0.000 0.199 11 E C 1.347 177.958 176.600 0.018 0.000 0.978 11 E CA 0.434 56.877 56.400 0.071 0.000 0.912 11 E CB 0.797 30.549 29.700 0.086 0.000 0.907 11 E HN 0.169 nan 8.360 nan 0.000 0.494 12 G N 1.811 110.589 108.800 -0.037 0.000 2.752 12 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.234 12 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.234 12 G C -0.776 174.064 174.900 -0.100 0.000 1.367 12 G CA -0.044 45.012 45.100 -0.073 0.000 0.879 12 G HN 0.208 nan 8.290 nan 0.000 0.563 13 L N -0.279 120.881 121.223 -0.104 0.000 2.406 13 L HA 0.896 5.235 4.340 -0.001 0.000 0.272 13 L C -0.022 176.796 176.870 -0.088 0.000 0.980 13 L CA -0.664 54.125 54.840 -0.085 0.000 0.831 13 L CB 1.695 43.709 42.059 -0.076 0.000 1.253 13 L HN 0.788 nan 8.230 nan 0.000 0.406 14 R N 5.214 125.686 120.500 -0.048 0.000 2.575 14 R HA 0.492 4.831 4.340 -0.001 0.000 0.293 14 R C -0.118 176.225 176.300 0.072 0.000 0.983 14 R CA -0.698 55.373 56.100 -0.049 0.000 0.887 14 R CB 1.894 32.040 30.300 -0.256 0.000 1.184 14 R HN 0.732 nan 8.270 nan 0.000 0.445 15 L N 1.474 122.728 121.223 0.051 0.000 2.607 15 L HA 0.226 4.565 4.340 -0.001 0.000 0.228 15 L C 0.342 177.261 176.870 0.081 0.000 1.123 15 L CA 0.227 55.105 54.840 0.063 0.000 0.890 15 L CB -0.129 41.950 42.059 0.034 0.000 1.103 15 L HN 0.359 nan 8.230 nan 0.000 0.468 16 K N 0.693 121.160 120.400 0.113 0.000 2.375 16 K HA 0.455 4.774 4.320 -0.001 0.000 0.249 16 K C -0.417 176.303 176.600 0.200 0.000 0.942 16 K CA -0.573 55.784 56.287 0.117 0.000 0.806 16 K CB 1.635 34.184 32.500 0.082 0.000 1.227 16 K HN -0.116 nan 8.250 nan 0.000 0.430 17 I N 5.034 125.690 120.570 0.142 0.000 2.845 17 I HA -0.021 4.149 4.170 -0.001 0.000 0.296 17 I C -0.244 176.026 176.117 0.255 0.000 1.216 17 I CA 0.643 62.030 61.300 0.144 0.000 1.438 17 I CB -0.133 37.881 38.000 0.024 0.000 1.342 17 I HN 0.666 nan 8.210 nan 0.000 0.577 18 Y N 4.674 125.073 120.300 0.166 0.000 2.715 18 Y HA 0.653 5.202 4.550 -0.001 0.000 0.331 18 Y C -1.196 174.821 175.900 0.195 0.000 1.197 18 Y CA -1.608 56.587 58.100 0.159 0.000 1.079 18 Y CB 0.907 39.423 38.460 0.094 0.000 1.298 18 Y HN 0.237 nan 8.280 nan 0.000 0.477 19 K N 1.977 122.480 120.400 0.171 0.000 2.182 19 K HA 0.230 4.550 4.320 -0.001 0.000 0.262 19 K C -0.965 175.674 176.600 0.065 0.000 0.957 19 K CA -0.835 55.441 56.287 -0.019 0.000 0.842 19 K CB 1.366 33.826 32.500 -0.067 0.000 1.099 19 K HN 0.858 nan 8.250 nan 0.000 0.438 20 D N 0.469 120.838 120.400 -0.050 0.000 2.398 20 D HA -0.070 4.569 4.640 -0.001 0.000 0.264 20 D C 1.129 177.449 176.300 0.035 0.000 1.263 20 D CA -0.159 53.885 54.000 0.073 0.000 1.037 20 D CB 0.053 40.893 40.800 0.067 0.000 1.101 20 D HN 0.564 nan 8.370 nan 0.000 0.551 21 T N -3.179 111.407 114.554 0.053 0.000 2.962 21 T HA -0.112 4.237 4.350 -0.001 0.000 0.270 21 T C 1.074 175.734 174.700 -0.067 0.000 1.088 21 T CA 0.842 62.948 62.100 0.010 0.000 1.127 21 T CB -0.203 68.688 68.868 0.037 0.000 0.883 21 T HN 0.386 nan 8.240 nan 0.000 0.493 22 E N 0.856 120.973 120.200 -0.138 0.000 2.474 22 E HA 0.245 4.594 4.350 -0.001 0.000 0.194 22 E C 1.584 177.850 176.600 -0.558 0.000 1.041 22 E CA 0.575 56.782 56.400 -0.322 0.000 0.874 22 E CB 0.242 29.720 29.700 -0.370 0.000 0.914 22 E HN 0.736 nan 8.360 nan 0.000 0.498 23 G N 1.121 109.674 108.800 -0.413 0.000 2.131 23 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.223 23 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.223 23 G C -0.315 174.313 174.900 -0.454 0.000 0.990 23 G CA -0.137 44.727 45.100 -0.393 0.000 0.671 23 G HN 0.117 nan 8.290 nan 0.000 0.521 24 Y N -0.454 119.726 120.300 -0.200 0.000 2.376 24 Y HA 0.647 5.196 4.550 -0.001 0.000 0.325 24 Y C 0.728 176.453 175.900 -0.291 0.000 1.199 24 Y CA -1.910 56.032 58.100 -0.262 0.000 1.206 24 Y CB 0.492 38.865 38.460 -0.146 0.000 1.229 24 Y HN 0.148 nan 8.280 nan 0.000 0.480 25 Y N 1.274 121.621 120.300 0.077 0.000 2.650 25 Y HA 0.233 4.782 4.550 -0.001 0.000 0.331 25 Y C 0.610 176.427 175.900 -0.138 0.000 1.165 25 Y CA 0.014 58.083 58.100 -0.051 0.000 1.473 25 Y CB -0.093 38.356 38.460 -0.018 0.000 1.224 25 Y HN 0.504 nan 8.280 nan 0.000 0.533 26 T N 4.485 118.948 114.554 -0.152 0.000 2.865 26 T HA 0.741 5.090 4.350 -0.001 0.000 0.294 26 T C -1.206 173.317 174.700 -0.294 0.000 1.119 26 T CA -0.727 61.172 62.100 -0.335 0.000 1.007 26 T CB 2.188 70.654 68.868 -0.671 0.000 1.225 26 T HN 0.483 nan 8.240 nan 0.000 0.515 27 I N -0.458 120.109 120.570 -0.004 0.000 3.004 27 I HA 0.582 4.752 4.170 -0.001 0.000 0.305 27 I C 0.533 176.837 176.117 0.311 0.000 1.312 27 I CA 0.371 61.800 61.300 0.215 0.000 0.992 27 I CB 1.605 39.699 38.000 0.156 0.000 1.282 27 I HN 0.926 nan 8.210 nan 0.000 0.449 28 G N 4.689 113.659 108.800 0.282 0.000 2.556 28 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.283 28 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.283 28 G C 0.007 175.007 174.900 0.168 0.000 1.177 28 G CA 0.339 45.547 45.100 0.180 0.000 0.978 28 G HN 0.775 nan 8.290 nan 0.000 0.554 29 I N 2.804 123.423 120.570 0.082 0.000 2.204 29 I HA 0.446 4.615 4.170 -0.001 0.000 0.285 29 I C 1.536 177.789 176.117 0.228 0.000 1.112 29 I CA 1.023 62.295 61.300 -0.048 0.000 1.502 29 I CB -0.105 37.517 38.000 -0.630 0.000 1.499 29 I HN 1.761 nan 8.210 nan 0.000 0.661 30 G N 2.401 111.401 108.800 0.333 0.000 2.153 30 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.252 30 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.252 30 G C 0.261 175.323 174.900 0.269 0.000 0.994 30 G CA -0.044 45.292 45.100 0.393 0.000 0.698 30 G HN 0.706 nan 8.290 nan 0.000 0.521 31 H N -0.036 119.131 119.070 0.163 0.000 3.157 31 H HA 0.491 5.046 4.556 -0.001 0.000 0.260 31 H C 0.818 176.142 175.328 -0.006 0.000 1.232 31 H CA -0.691 55.392 56.048 0.059 0.000 1.488 31 H CB 0.105 29.922 29.762 0.092 0.000 1.548 31 H HN 0.386 nan 8.280 nan 0.000 0.487 32 L N 5.354 126.339 121.223 -0.398 0.000 2.499 32 L HA 0.007 4.346 4.340 -0.001 0.000 0.273 32 L C -0.059 176.608 176.870 -0.339 0.000 1.195 32 L CA 0.583 55.250 54.840 -0.288 0.000 0.882 32 L CB 0.220 42.126 42.059 -0.255 0.000 1.133 32 L HN 0.840 nan 8.230 nan 0.000 0.483 33 L N 3.043 124.195 121.223 -0.119 0.000 2.200 33 L HA 0.235 4.574 4.340 -0.001 0.000 0.200 33 L C 0.838 177.683 176.870 -0.041 0.000 1.072 33 L CA 0.857 55.682 54.840 -0.025 0.000 0.787 33 L CB -0.037 42.064 42.059 0.068 0.000 0.957 33 L HN 0.820 nan 8.230 nan 0.000 0.459 34 T N -1.930 112.605 114.554 -0.032 0.000 2.893 34 T HA 0.199 4.548 4.350 -0.001 0.000 0.337 34 T C -0.435 174.186 174.700 -0.131 0.000 1.587 34 T CA -0.650 61.414 62.100 -0.059 0.000 1.066 34 T CB 1.529 70.410 68.868 0.022 0.000 1.414 34 T HN -0.011 nan 8.240 nan 0.000 0.488 35 K N 1.159 121.409 120.400 -0.251 0.000 2.404 35 K HA 0.203 4.522 4.320 -0.001 0.000 0.194 35 K C 0.935 177.493 176.600 -0.070 0.000 1.023 35 K CA -0.076 55.948 56.287 -0.440 0.000 1.094 35 K CB 0.346 32.443 32.500 -0.671 0.000 0.841 35 K HN 0.485 nan 8.250 nan 0.000 0.523 36 S N 1.619 117.326 115.700 0.011 0.000 2.576 36 S HA 0.125 4.595 4.470 -0.001 0.000 0.276 36 S C -1.880 172.821 174.600 0.168 0.000 1.339 36 S CA -1.323 56.926 58.200 0.082 0.000 1.039 36 S CB 0.768 64.009 63.200 0.067 0.000 0.902 36 S HN -0.086 nan 8.310 nan 0.000 0.516 37 P HA 0.126 nan 4.420 nan 0.000 0.245 37 P C -0.047 177.430 177.300 0.294 0.000 1.212 37 P CA 0.188 63.384 63.100 0.159 0.000 0.774 37 P CB 0.045 31.798 31.700 0.088 0.000 0.999 38 S N 0.516 116.365 115.700 0.247 0.000 2.430 38 S HA 0.183 4.653 4.470 -0.001 0.000 0.289 38 S C 1.018 175.669 174.600 0.086 0.000 1.143 38 S CA -0.672 57.627 58.200 0.165 0.000 1.067 38 S CB 0.043 63.288 63.200 0.076 0.000 0.964 38 S HN -0.110 nan 8.310 nan 0.000 0.485 39 L N 6.034 127.217 121.223 -0.066 0.000 2.265 39 L HA 0.020 4.359 4.340 -0.001 0.000 0.215 39 L C 1.797 178.511 176.870 -0.260 0.000 1.117 39 L CA 1.732 56.295 54.840 -0.462 0.000 0.782 39 L CB -0.541 41.321 42.059 -0.328 0.000 0.914 39 L HN 0.664 nan 8.230 nan 0.000 0.441 40 N N -0.039 118.595 118.700 -0.111 0.000 2.207 40 N HA -0.049 4.690 4.740 -0.001 0.000 0.182 40 N C 1.855 177.331 175.510 -0.056 0.000 1.020 40 N CA 1.330 54.337 53.050 -0.072 0.000 0.858 40 N CB -0.241 38.226 38.487 -0.033 0.000 0.991 40 N HN 0.483 nan 8.380 nan 0.000 0.427 41 A N 1.398 124.201 122.820 -0.028 0.000 1.908 41 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 41 A C 2.390 179.961 177.584 -0.021 0.000 1.181 41 A CA 2.037 54.070 52.037 -0.006 0.000 0.627 41 A CB -0.785 18.231 19.000 0.027 0.000 0.818 41 A HN 0.329 nan 8.150 nan 0.000 0.445 42 A N -0.241 122.540 122.820 -0.064 0.000 1.877 42 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 42 A C 2.118 179.650 177.584 -0.087 0.000 1.186 42 A CA 1.942 53.923 52.037 -0.093 0.000 0.620 42 A CB -0.468 18.333 19.000 -0.332 0.000 0.822 42 A HN 0.551 nan 8.150 nan 0.000 0.443 43 K N -0.401 119.929 120.400 -0.116 0.000 2.097 43 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 43 K C 2.458 179.036 176.600 -0.036 0.000 1.049 43 K CA 1.327 57.570 56.287 -0.073 0.000 0.933 43 K CB -0.213 32.242 32.500 -0.075 0.000 0.717 43 K HN 0.468 nan 8.250 nan 0.000 0.442 44 S N 0.972 116.653 115.700 -0.032 0.000 2.356 44 S HA -0.174 4.296 4.470 -0.001 0.000 0.223 44 S C 1.860 176.458 174.600 -0.004 0.000 1.032 44 S CA 1.243 59.434 58.200 -0.015 0.000 1.005 44 S CB -0.107 63.085 63.200 -0.013 0.000 0.867 44 S HN 0.190 nan 8.310 nan 0.000 0.449 45 E N 0.813 121.014 120.200 0.002 0.000 2.077 45 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 45 E C 2.092 178.711 176.600 0.032 0.000 0.989 45 E CA 0.918 57.330 56.400 0.021 0.000 0.800 45 E CB -0.677 29.040 29.700 0.029 0.000 0.746 45 E HN 0.490 nan 8.360 nan 0.000 0.452 46 L N 1.970 123.208 121.223 0.024 0.000 1.989 46 L HA -0.199 4.140 4.340 -0.001 0.000 0.211 46 L C 1.597 178.472 176.870 0.008 0.000 1.071 46 L CA 2.016 56.871 54.840 0.024 0.000 0.749 46 L CB -0.613 41.455 42.059 0.014 0.000 0.890 46 L HN -0.070 nan 8.230 nan 0.000 0.431 47 D N -0.455 119.946 120.400 0.001 0.000 2.149 47 D HA -0.230 4.409 4.640 -0.001 0.000 0.198 47 D C 2.165 178.466 176.300 0.000 0.000 0.990 47 D CA 1.424 55.423 54.000 -0.002 0.000 0.839 47 D CB -0.073 40.725 40.800 -0.004 0.000 0.948 47 D HN 0.419 nan 8.370 nan 0.000 0.460 48 K N 0.538 120.941 120.400 0.005 0.000 2.057 48 K HA -0.064 4.255 4.320 -0.001 0.000 0.206 48 K C 1.989 178.594 176.600 0.007 0.000 1.050 48 K CA 1.246 57.537 56.287 0.007 0.000 0.935 48 K CB -0.035 32.472 32.500 0.011 0.000 0.715 48 K HN 0.021 nan 8.250 nan 0.000 0.439 49 A N 1.047 123.873 122.820 0.011 0.000 1.933 49 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 49 A C 1.947 179.515 177.584 -0.027 0.000 1.175 49 A CA 1.316 53.349 52.037 -0.006 0.000 0.628 49 A CB -0.357 18.632 19.000 -0.018 0.000 0.814 49 A HN 0.310 nan 8.150 nan 0.000 0.444 50 I N -1.821 118.736 120.570 -0.021 0.000 2.867 50 I HA 0.128 4.297 4.170 -0.001 0.000 0.265 50 I C 1.811 177.923 176.117 -0.009 0.000 1.162 50 I CA 1.381 62.669 61.300 -0.018 0.000 1.471 50 I CB -1.426 36.566 38.000 -0.014 0.000 1.123 50 I HN 0.536 nan 8.210 nan 0.000 0.440 51 G N 2.627 111.424 108.800 -0.006 0.000 2.130 51 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.216 51 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.216 51 G C 0.330 175.228 174.900 -0.002 0.000 0.999 51 G CA 0.354 45.452 45.100 -0.003 0.000 0.686 51 G HN 0.609 nan 8.290 nan 0.000 0.515 52 R N -1.975 118.523 120.500 -0.003 0.000 2.733 52 R HA 0.546 4.885 4.340 -0.001 0.000 0.272 52 R C -0.956 175.342 176.300 -0.003 0.000 1.029 52 R CA -0.924 55.175 56.100 -0.002 0.000 0.888 52 R CB 0.246 30.545 30.300 -0.002 0.000 1.251 52 R HN 0.029 nan 8.270 nan 0.000 0.464 53 N N 0.339 119.037 118.700 -0.003 0.000 2.399 53 N HA 0.053 4.792 4.740 -0.001 0.000 0.259 53 N C 0.412 175.920 175.510 -0.003 0.000 1.160 53 N CA 0.225 53.273 53.050 -0.004 0.000 0.946 53 N CB 1.161 39.645 38.487 -0.004 0.000 1.156 53 N HN 0.684 nan 8.380 nan 0.000 0.489 54 T N -0.047 114.504 114.554 -0.004 0.000 3.022 54 T HA 0.097 4.446 4.350 -0.001 0.000 0.250 54 T C 0.793 175.492 174.700 -0.003 0.000 1.060 54 T CA -0.240 61.859 62.100 -0.002 0.000 1.013 54 T CB -0.024 68.844 68.868 0.000 0.000 0.982 54 T HN 0.470 nan 8.240 nan 0.000 0.508 55 N N 1.289 119.985 118.700 -0.008 0.000 2.708 55 N HA -0.176 4.563 4.740 -0.001 0.000 0.249 55 N C 1.017 176.521 175.510 -0.010 0.000 1.097 55 N CA 1.360 54.404 53.050 -0.010 0.000 0.710 55 N CB -1.623 36.860 38.487 -0.006 0.000 1.032 55 N HN 1.095 nan 8.380 nan 0.000 0.551 56 G N -3.015 105.778 108.800 -0.012 0.000 2.168 56 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.263 56 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.263 56 G C -0.056 174.854 174.900 0.017 0.000 0.977 56 G CA 0.538 45.633 45.100 -0.007 0.000 0.659 56 G HN 0.734 nan 8.290 nan 0.000 0.533 57 V N 1.580 121.504 119.914 0.016 0.000 2.656 57 V HA 0.787 4.906 4.120 -0.001 0.000 0.307 57 V C 0.446 176.553 176.094 0.022 0.000 1.051 57 V CA -0.407 61.908 62.300 0.025 0.000 0.893 57 V CB 1.920 33.755 31.823 0.020 0.000 0.999 57 V HN 0.707 nan 8.190 nan 0.000 0.426 58 I N 0.964 121.551 120.570 0.029 0.000 3.108 58 I HA 0.889 5.058 4.170 -0.001 0.000 0.312 58 I C 0.211 176.342 176.117 0.022 0.000 1.095 58 I CA -0.620 60.694 61.300 0.023 0.000 1.000 58 I CB 2.535 40.550 38.000 0.025 0.000 1.229 58 I HN 0.652 nan 8.210 nan 0.000 0.454 59 T N -0.945 113.620 114.554 0.017 0.000 2.881 59 T HA 0.320 4.669 4.350 -0.001 0.000 0.278 59 T C 0.744 175.455 174.700 0.019 0.000 0.982 59 T CA -0.501 61.608 62.100 0.015 0.000 0.989 59 T CB 1.782 70.657 68.868 0.011 0.000 1.058 59 T HN 0.886 nan 8.240 nan 0.000 0.529 60 K N 0.104 120.514 120.400 0.016 0.000 2.103 60 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 60 K C 1.490 178.106 176.600 0.027 0.000 1.048 60 K CA 1.807 58.105 56.287 0.018 0.000 0.930 60 K CB -0.323 32.184 32.500 0.010 0.000 0.716 60 K HN 0.611 nan 8.250 nan 0.000 0.444 61 D N 0.635 121.047 120.400 0.021 0.000 2.097 61 D HA -0.154 4.486 4.640 -0.001 0.000 0.195 61 D C 1.675 177.993 176.300 0.031 0.000 0.989 61 D CA 1.276 55.290 54.000 0.023 0.000 0.827 61 D CB -0.058 40.749 40.800 0.013 0.000 0.966 61 D HN 0.342 nan 8.370 nan 0.000 0.456 62 E N 0.314 120.529 120.200 0.024 0.000 2.077 62 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 62 E C 2.089 178.709 176.600 0.033 0.000 0.989 62 E CA 1.012 57.424 56.400 0.020 0.000 0.800 62 E CB -0.079 29.627 29.700 0.011 0.000 0.746 62 E HN 0.211 nan 8.360 nan 0.000 0.452 63 A N 1.304 124.151 122.820 0.045 0.000 1.902 63 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 63 A C 1.909 179.568 177.584 0.125 0.000 1.181 63 A CA 1.601 53.679 52.037 0.067 0.000 0.623 63 A CB -0.392 18.638 19.000 0.051 0.000 0.818 63 A HN 0.162 nan 8.150 nan 0.000 0.443 64 E N -0.810 119.465 120.200 0.125 0.000 2.152 64 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 64 E C 2.028 178.751 176.600 0.205 0.000 0.983 64 E CA 1.189 57.713 56.400 0.207 0.000 0.818 64 E CB -0.037 29.746 29.700 0.138 0.000 0.758 64 E HN 0.679 nan 8.360 nan 0.000 0.467 65 K N 0.955 121.425 120.400 0.118 0.000 2.057 65 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 65 K C 1.959 178.622 176.600 0.104 0.000 1.050 65 K CA 0.797 57.136 56.287 0.087 0.000 0.935 65 K CB 0.015 32.540 32.500 0.042 0.000 0.715 65 K HN 0.044 nan 8.250 nan 0.000 0.439 66 L N 0.200 121.474 121.223 0.085 0.000 2.046 66 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 66 L C 2.405 179.425 176.870 0.250 0.000 1.077 66 L CA 0.951 55.816 54.840 0.042 0.000 0.747 66 L CB -0.555 41.411 42.059 -0.155 0.000 0.896 66 L HN 0.212 nan 8.230 nan 0.000 0.432 67 F N 1.591 121.635 119.950 0.158 0.000 2.095 67 F HA -0.240 4.287 4.527 -0.001 0.000 0.298 67 F C 2.488 178.470 175.800 0.303 0.000 1.104 67 F CA 1.533 59.694 58.000 0.267 0.000 1.232 67 F CB -0.620 38.526 39.000 0.244 0.000 0.987 67 F HN 0.131 nan 8.300 nan 0.000 0.475 68 N N 0.445 119.297 118.700 0.253 0.000 2.149 68 N HA -0.197 4.542 4.740 -0.001 0.000 0.188 68 N C 1.846 177.438 175.510 0.137 0.000 1.019 68 N CA 1.542 54.699 53.050 0.179 0.000 0.857 68 N CB -0.523 38.028 38.487 0.106 0.000 0.997 68 N HN 0.534 nan 8.380 nan 0.000 0.426 69 Q N 0.318 120.197 119.800 0.133 0.000 2.124 69 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 69 Q C 1.051 177.121 176.000 0.117 0.000 0.977 69 Q CA 1.043 56.907 55.803 0.103 0.000 0.850 69 Q CB 0.022 28.811 28.738 0.085 0.000 0.901 69 Q HN 0.319 nan 8.270 nan 0.000 0.429 70 D N -0.165 120.351 120.400 0.193 0.000 2.144 70 D HA -0.097 4.542 4.640 -0.001 0.000 0.200 70 D C 1.937 178.361 176.300 0.206 0.000 0.978 70 D CA 0.758 54.884 54.000 0.210 0.000 0.833 70 D CB 0.008 41.010 40.800 0.337 0.000 0.961 70 D HN 0.042 nan 8.370 nan 0.000 0.470 71 V N 0.884 120.876 119.914 0.129 0.000 2.358 71 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 71 V C 2.091 178.160 176.094 -0.041 0.000 1.047 71 V CA 1.690 63.954 62.300 -0.061 0.000 1.035 71 V CB -0.422 31.061 31.823 -0.567 0.000 0.658 71 V HN 0.068 nan 8.190 nan 0.000 0.452 72 D N 0.336 120.736 120.400 -0.000 0.000 2.092 72 D HA -0.178 4.461 4.640 -0.001 0.000 0.193 72 D C 2.160 178.458 176.300 -0.002 0.000 0.994 72 D CA 1.702 55.708 54.000 0.009 0.000 0.828 72 D CB -0.218 40.604 40.800 0.036 0.000 0.963 72 D HN 0.351 nan 8.370 nan 0.000 0.450 73 A N 0.470 123.298 122.820 0.014 0.000 1.908 73 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 73 A C 2.354 179.924 177.584 -0.022 0.000 1.181 73 A CA 2.517 54.552 52.037 -0.004 0.000 0.627 73 A CB -1.177 17.825 19.000 0.003 0.000 0.818 73 A HN 0.337 nan 8.150 nan 0.000 0.445 74 A N -0.518 122.300 122.820 -0.002 0.000 1.865 74 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 74 A C 2.247 179.791 177.584 -0.066 0.000 1.191 74 A CA 2.020 54.054 52.037 -0.006 0.000 0.623 74 A CB -1.178 17.876 19.000 0.089 0.000 0.826 74 A HN 0.481 nan 8.150 nan 0.000 0.444 75 V N 0.034 119.898 119.914 -0.084 0.000 2.282 75 V HA -0.319 3.800 4.120 -0.001 0.000 0.249 75 V C 2.663 178.649 176.094 -0.180 0.000 1.057 75 V CA 2.440 64.640 62.300 -0.166 0.000 1.032 75 V CB -0.872 30.880 31.823 -0.117 0.000 0.645 75 V HN 0.530 nan 8.190 nan 0.000 0.447 76 R N -0.062 120.375 120.500 -0.103 0.000 2.115 76 R HA -0.076 4.264 4.340 -0.001 0.000 0.230 76 R C 2.467 178.716 176.300 -0.085 0.000 1.111 76 R CA 1.280 57.330 56.100 -0.083 0.000 0.976 76 R CB -0.727 29.545 30.300 -0.047 0.000 0.870 76 R HN 0.611 nan 8.270 nan 0.000 0.445 77 G N 1.208 109.959 108.800 -0.082 0.000 2.402 77 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.216 77 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.216 77 G C 1.438 176.282 174.900 -0.093 0.000 1.162 77 G CA 0.491 45.547 45.100 -0.073 0.000 0.777 77 G HN 0.141 nan 8.290 nan 0.000 0.539 78 I N 0.587 121.072 120.570 -0.143 0.000 2.127 78 I HA -0.190 3.979 4.170 -0.001 0.000 0.241 78 I C 2.627 178.640 176.117 -0.173 0.000 1.075 78 I CA 0.983 62.170 61.300 -0.188 0.000 1.334 78 I CB -0.224 37.546 38.000 -0.383 0.000 1.040 78 I HN 0.123 nan 8.210 nan 0.000 0.405 79 L N -0.217 120.888 121.223 -0.197 0.000 2.275 79 L HA -0.132 4.207 4.340 -0.001 0.000 0.215 79 L C 2.420 179.253 176.870 -0.062 0.000 1.119 79 L CA 1.049 55.815 54.840 -0.123 0.000 0.790 79 L CB -0.560 41.435 42.059 -0.106 0.000 0.919 79 L HN 0.153 nan 8.230 nan 0.000 0.443 80 R N -0.383 120.081 120.500 -0.059 0.000 2.280 80 R HA 0.065 4.404 4.340 -0.001 0.000 0.195 80 R C 0.634 176.917 176.300 -0.028 0.000 0.935 80 R CA -0.116 55.962 56.100 -0.036 0.000 1.033 80 R CB 0.044 30.323 30.300 -0.035 0.000 0.964 80 R HN 0.266 nan 8.270 nan 0.000 0.489 81 N N 0.594 119.274 118.700 -0.033 0.000 2.422 81 N HA 0.067 4.806 4.740 -0.001 0.000 0.264 81 N C 0.340 175.845 175.510 -0.008 0.000 1.063 81 N CA 0.081 53.118 53.050 -0.021 0.000 0.959 81 N CB 1.737 40.209 38.487 -0.025 0.000 1.087 81 N HN 0.031 nan 8.380 nan 0.000 0.483 82 A N 4.118 126.937 122.820 -0.002 0.000 2.121 82 A HA -0.089 4.231 4.320 -0.001 0.000 0.218 82 A C 1.850 179.440 177.584 0.011 0.000 1.154 82 A CA 1.277 53.317 52.037 0.005 0.000 0.679 82 A CB 0.071 19.073 19.000 0.003 0.000 0.795 82 A HN 0.679 nan 8.150 nan 0.000 0.458 83 K N -0.632 119.774 120.400 0.011 0.000 2.211 83 K HA 0.290 4.609 4.320 -0.001 0.000 0.201 83 K C 1.640 178.256 176.600 0.027 0.000 1.052 83 K CA 0.510 56.808 56.287 0.017 0.000 0.973 83 K CB -0.119 32.391 32.500 0.017 0.000 0.766 83 K HN 0.436 nan 8.250 nan 0.000 0.466 84 L N 0.436 121.673 121.223 0.022 0.000 2.127 84 L HA -0.013 4.326 4.340 -0.001 0.000 0.203 84 L C 2.349 179.262 176.870 0.071 0.000 1.080 84 L CA 0.895 55.757 54.840 0.037 0.000 0.768 84 L CB -0.332 41.730 42.059 0.005 0.000 0.924 84 L HN 0.118 nan 8.230 nan 0.000 0.444 85 K N 0.508 120.934 120.400 0.044 0.000 2.034 85 K HA -0.209 4.110 4.320 -0.001 0.000 0.214 85 K C -0.506 176.164 176.600 0.116 0.000 1.051 85 K CA 2.079 58.407 56.287 0.069 0.000 0.931 85 K CB -0.850 31.669 32.500 0.033 0.000 0.715 85 K HN 0.193 nan 8.250 nan 0.000 0.446 86 P HA -0.104 nan 4.420 nan 0.000 0.218 86 P C 1.464 178.816 177.300 0.086 0.000 1.149 86 P CA 0.956 64.098 63.100 0.071 0.000 0.817 86 P CB 0.011 31.737 31.700 0.043 0.000 0.785 87 V N -1.023 118.950 119.914 0.100 0.000 2.270 87 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 87 V C 2.470 178.652 176.094 0.146 0.000 1.043 87 V CA 1.682 64.046 62.300 0.105 0.000 1.014 87 V CB -1.544 30.333 31.823 0.089 0.000 0.645 87 V HN -0.021 nan 8.190 nan 0.000 0.447 88 Y N 1.499 121.832 120.300 0.055 0.000 2.128 88 Y HA -0.291 4.257 4.550 -0.003 0.000 0.284 88 Y C 2.420 178.352 175.900 0.054 0.000 1.154 88 Y CA 2.186 60.322 58.100 0.060 0.000 1.149 88 Y CB -0.341 38.143 38.460 0.040 0.000 0.976 88 Y HN 0.313 nan 8.280 nan 0.000 0.505 89 D N -0.832 119.669 120.400 0.168 0.000 2.149 89 D HA -0.182 4.457 4.640 -0.001 0.000 0.198 89 D C 2.427 178.740 176.300 0.021 0.000 0.990 89 D CA 1.664 55.715 54.000 0.085 0.000 0.839 89 D CB -0.542 40.317 40.800 0.098 0.000 0.948 89 D HN 0.484 nan 8.370 nan 0.000 0.460 90 S N -0.479 115.244 115.700 0.037 0.000 2.481 90 S HA -0.044 4.425 4.470 -0.001 0.000 0.231 90 S C 1.043 175.670 174.600 0.044 0.000 0.996 90 S CA 0.086 58.309 58.200 0.039 0.000 0.942 90 S CB -0.252 62.977 63.200 0.050 0.000 0.768 90 S HN 0.111 nan 8.310 nan 0.000 0.520 91 L N 2.771 123.991 121.223 -0.005 0.000 2.421 91 L HA 0.383 4.722 4.340 -0.001 0.000 0.263 91 L C 0.629 177.451 176.870 -0.079 0.000 1.122 91 L CA -0.969 53.872 54.840 0.002 0.000 0.804 91 L CB 0.506 42.547 42.059 -0.031 0.000 1.150 91 L HN 0.366 nan 8.230 nan 0.000 0.457 92 D N 0.963 121.321 120.400 -0.069 0.000 2.398 92 D HA 0.081 4.720 4.640 -0.001 0.000 0.247 92 D C 0.768 176.966 176.300 -0.170 0.000 1.227 92 D CA -0.132 53.803 54.000 -0.108 0.000 0.980 92 D CB 1.311 42.046 40.800 -0.108 0.000 1.106 92 D HN 0.566 nan 8.370 nan 0.000 0.493 93 A N 0.473 123.210 122.820 -0.138 0.000 1.933 93 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 93 A C 2.369 179.841 177.584 -0.186 0.000 1.175 93 A CA 1.442 53.404 52.037 -0.127 0.000 0.628 93 A CB -0.845 18.131 19.000 -0.041 0.000 0.814 93 A HN 0.431 nan 8.150 nan 0.000 0.444 94 V N -0.045 119.692 119.914 -0.296 0.000 2.307 94 V HA -0.242 3.878 4.120 -0.001 0.000 0.245 94 V C 2.573 178.327 176.094 -0.567 0.000 1.045 94 V CA 2.143 64.095 62.300 -0.580 0.000 1.024 94 V CB -0.827 30.526 31.823 -0.784 0.000 0.651 94 V HN 0.528 nan 8.190 nan 0.000 0.449 95 R N -0.207 120.029 120.500 -0.441 0.000 2.120 95 R HA -0.094 4.245 4.340 -0.001 0.000 0.234 95 R C 2.506 178.633 176.300 -0.289 0.000 1.123 95 R CA 1.134 57.000 56.100 -0.390 0.000 0.975 95 R CB -0.342 29.826 30.300 -0.220 0.000 0.866 95 R HN 0.477 nan 8.270 nan 0.000 0.446 96 R N 0.448 120.791 120.500 -0.261 0.000 2.105 96 R HA -0.101 4.239 4.340 -0.001 0.000 0.239 96 R C 2.353 178.615 176.300 -0.063 0.000 1.135 96 R CA 1.403 57.352 56.100 -0.252 0.000 0.967 96 R CB -0.375 29.639 30.300 -0.478 0.000 0.861 96 R HN 0.211 nan 8.270 nan 0.000 0.442 97 A N 1.229 123.966 122.820 -0.138 0.000 1.908 97 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 97 A C 2.367 179.854 177.584 -0.161 0.000 1.181 97 A CA 1.780 53.768 52.037 -0.081 0.000 0.627 97 A CB -0.636 18.372 19.000 0.014 0.000 0.818 97 A HN 0.414 nan 8.150 nan 0.000 0.445 98 A N -0.303 122.284 122.820 -0.388 0.000 1.933 98 A HA 0.178 4.497 4.320 -0.001 0.000 0.218 98 A C 2.466 179.864 177.584 -0.309 0.000 1.175 98 A CA 2.008 53.707 52.037 -0.563 0.000 0.628 98 A CB -0.886 17.259 19.000 -1.425 0.000 0.814 98 A HN 1.046 nan 8.150 nan 0.000 0.444 99 A N -0.175 122.599 122.820 -0.076 0.000 1.930 99 A HA -0.001 4.318 4.320 -0.001 0.000 0.217 99 A C 2.070 179.729 177.584 0.125 0.000 1.175 99 A CA 1.338 53.517 52.037 0.236 0.000 0.627 99 A CB -0.539 18.692 19.000 0.384 0.000 0.815 99 A HN 0.485 nan 8.150 nan 0.000 0.443 100 I N 0.046 120.678 120.570 0.103 0.000 2.286 100 I HA -0.247 3.922 4.170 -0.001 0.000 0.248 100 I C 2.504 178.660 176.117 0.065 0.000 1.115 100 I CA 1.231 62.571 61.300 0.067 0.000 1.392 100 I CB -0.395 37.627 38.000 0.036 0.000 1.065 100 I HN 0.415 nan 8.210 nan 0.000 0.418 101 N N 1.426 120.144 118.700 0.029 0.000 2.043 101 N HA -0.195 4.544 4.740 -0.001 0.000 0.193 101 N C 1.978 177.562 175.510 0.124 0.000 1.037 101 N CA 1.802 54.887 53.050 0.059 0.000 0.851 101 N CB -0.116 38.397 38.487 0.042 0.000 1.027 101 N HN 0.262 nan 8.380 nan 0.000 0.422 102 M N 0.032 119.662 119.600 0.050 0.000 2.108 102 M HA -0.144 4.336 4.480 -0.001 0.000 0.261 102 M C 2.233 178.496 176.300 -0.061 0.000 1.066 102 M CA 1.126 56.373 55.300 -0.087 0.000 1.107 102 M CB -0.164 32.260 32.600 -0.294 0.000 1.356 102 M HN -0.040 nan 8.290 nan 0.000 0.406 103 V N -0.263 119.651 119.914 -0.000 0.000 2.358 103 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 103 V C 2.093 178.225 176.094 0.063 0.000 1.047 103 V CA 1.820 64.121 62.300 0.002 0.000 1.035 103 V CB -0.739 31.081 31.823 -0.005 0.000 0.658 103 V HN 0.370 nan 8.190 nan 0.000 0.452 104 F N 0.590 120.529 119.950 -0.019 0.000 2.126 104 F HA -0.274 4.251 4.527 -0.002 0.000 0.299 104 F C 2.575 178.397 175.800 0.038 0.000 1.096 104 F CA 2.459 60.470 58.000 0.018 0.000 1.255 104 F CB -0.110 38.919 39.000 0.049 0.000 0.997 104 F HN 0.146 nan 8.300 nan 0.000 0.479 105 Q N -0.017 119.966 119.800 0.306 0.000 2.096 105 Q HA -0.138 4.201 4.340 -0.001 0.000 0.197 105 Q C 1.871 177.926 176.000 0.091 0.000 0.964 105 Q CA 1.695 57.639 55.803 0.235 0.000 0.838 105 Q CB -0.031 28.877 28.738 0.284 0.000 0.906 105 Q HN 0.615 nan 8.270 nan 0.000 0.444 106 M N -2.290 117.322 119.600 0.020 0.000 2.347 106 M HA 0.422 4.901 4.480 -0.001 0.000 0.302 106 M C 0.302 176.586 176.300 -0.028 0.000 1.051 106 M CA 0.378 55.675 55.300 -0.004 0.000 0.988 106 M CB 1.401 33.981 32.600 -0.034 0.000 1.475 106 M HN 0.102 nan 8.290 nan 0.000 0.530 107 G N 2.058 110.829 108.800 -0.048 0.000 2.733 107 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.686 107 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.686 107 G C -0.038 174.834 174.900 -0.047 0.000 1.373 107 G CA 0.112 45.179 45.100 -0.055 0.000 0.838 107 G HN 0.630 nan 8.290 nan 0.000 0.588 108 E N -0.359 119.814 120.200 -0.045 0.000 2.085 108 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 108 E C 2.462 179.051 176.600 -0.019 0.000 0.994 108 E CA 2.125 58.502 56.400 -0.038 0.000 0.801 108 E CB -0.244 29.431 29.700 -0.040 0.000 0.743 108 E HN 0.637 nan 8.360 nan 0.000 0.453 109 T N 0.001 114.547 114.554 -0.012 0.000 2.746 109 T HA -0.111 4.239 4.350 -0.001 0.000 0.267 109 T C 1.732 176.451 174.700 0.033 0.000 1.039 109 T CA 1.205 63.309 62.100 0.006 0.000 1.142 109 T CB -0.675 68.194 68.868 0.001 0.000 0.866 109 T HN 0.421 nan 8.240 nan 0.000 0.444 110 G N 1.301 110.121 108.800 0.034 0.000 2.459 110 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.217 110 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.217 110 G C 1.713 176.696 174.900 0.140 0.000 1.183 110 G CA 1.055 46.208 45.100 0.088 0.000 0.776 110 G HN 0.440 nan 8.290 nan 0.000 0.552 111 V N 1.762 121.672 119.914 -0.007 0.000 2.295 111 V HA -0.148 3.971 4.120 -0.001 0.000 0.246 111 V C 3.353 179.481 176.094 0.055 0.000 1.049 111 V CA 1.969 64.204 62.300 -0.108 0.000 1.024 111 V CB -1.055 30.650 31.823 -0.197 0.000 0.648 111 V HN 0.484 nan 8.190 nan 0.000 0.447 112 A N 0.682 123.531 122.820 0.048 0.000 2.032 112 A HA -0.151 4.168 4.320 -0.001 0.000 0.221 112 A C 2.274 179.917 177.584 0.098 0.000 1.165 112 A CA 1.899 53.970 52.037 0.057 0.000 0.645 112 A CB -1.035 17.981 19.000 0.027 0.000 0.807 112 A HN 0.589 nan 8.150 nan 0.000 0.453 113 G N -2.260 106.630 108.800 0.149 0.000 2.744 113 G HA2 0.118 4.077 3.960 -0.001 0.000 0.211 113 G HA3 0.118 4.077 3.960 -0.001 0.000 0.211 113 G C 0.388 175.351 174.900 0.105 0.000 1.143 113 G CA 0.005 45.172 45.100 0.111 0.000 0.788 113 G HN 0.372 nan 8.290 nan 0.000 0.534 114 F N 2.199 122.127 119.950 -0.037 0.000 2.833 114 F HA 0.230 4.755 4.527 -0.003 0.000 0.327 114 F C 2.024 177.802 175.800 -0.038 0.000 1.184 114 F CA -0.497 57.480 58.000 -0.038 0.000 1.328 114 F CB -0.534 38.426 39.000 -0.066 0.000 1.440 114 F HN -0.067 nan 8.300 nan 0.000 0.569 115 T N -0.391 114.210 114.554 0.078 0.000 2.592 115 T HA -0.293 4.056 4.350 -0.001 0.000 0.267 115 T C 2.024 176.740 174.700 0.026 0.000 1.060 115 T CA 2.031 64.154 62.100 0.039 0.000 1.167 115 T CB -0.116 68.757 68.868 0.009 0.000 0.863 115 T HN 0.346 nan 8.240 nan 0.000 0.431 116 N N 1.053 119.760 118.700 0.011 0.000 2.120 116 N HA -0.044 4.695 4.740 -0.001 0.000 0.188 116 N C 2.198 177.713 175.510 0.009 0.000 1.024 116 N CA 1.270 54.320 53.050 0.001 0.000 0.852 116 N CB -0.585 37.894 38.487 -0.013 0.000 1.003 116 N HN 0.342 nan 8.380 nan 0.000 0.424 117 S N 1.383 117.112 115.700 0.048 0.000 2.383 117 S HA 0.052 4.521 4.470 -0.001 0.000 0.227 117 S C 2.195 176.781 174.600 -0.023 0.000 1.026 117 S CA 0.519 58.742 58.200 0.037 0.000 0.981 117 S CB -0.272 63.004 63.200 0.127 0.000 0.818 117 S HN 0.230 nan 8.310 nan 0.000 0.472 118 L N 1.214 122.438 121.223 0.002 0.000 2.083 118 L HA -0.096 4.243 4.340 -0.001 0.000 0.209 118 L C 2.770 179.623 176.870 -0.028 0.000 1.083 118 L CA 1.307 56.134 54.840 -0.023 0.000 0.752 118 L CB -0.460 41.606 42.059 0.011 0.000 0.899 118 L HN 0.264 nan 8.230 nan 0.000 0.433 119 R N 0.338 120.824 120.500 -0.022 0.000 2.092 119 R HA -0.139 4.200 4.340 -0.001 0.000 0.231 119 R C 2.272 178.534 176.300 -0.064 0.000 1.119 119 R CA 1.345 57.424 56.100 -0.035 0.000 0.970 119 R CB -0.106 30.177 30.300 -0.028 0.000 0.864 119 R HN 0.301 nan 8.270 nan 0.000 0.440 120 M N 0.365 119.924 119.600 -0.068 0.000 2.175 120 M HA -0.118 4.361 4.480 -0.001 0.000 0.264 120 M C 2.167 178.373 176.300 -0.156 0.000 1.063 120 M CA 1.391 56.629 55.300 -0.104 0.000 1.119 120 M CB -0.077 32.479 32.600 -0.074 0.000 1.377 120 M HN 0.163 nan 8.290 nan 0.000 0.415 121 L N -0.322 120.839 121.223 -0.104 0.000 2.056 121 L HA -0.225 4.114 4.340 -0.001 0.000 0.207 121 L C 2.627 179.443 176.870 -0.090 0.000 1.078 121 L CA 1.366 56.179 54.840 -0.046 0.000 0.749 121 L CB -0.653 41.392 42.059 -0.023 0.000 0.901 121 L HN 0.382 nan 8.230 nan 0.000 0.433 122 Q N 0.010 119.770 119.800 -0.067 0.000 2.181 122 Q HA -0.252 4.088 4.340 -0.001 0.000 0.205 122 Q C 2.032 177.957 176.000 -0.125 0.000 0.980 122 Q CA 1.520 57.291 55.803 -0.054 0.000 0.862 122 Q CB 0.080 28.802 28.738 -0.026 0.000 0.905 122 Q HN 0.537 nan 8.270 nan 0.000 0.429 123 Q N -0.249 119.439 119.800 -0.187 0.000 2.451 123 Q HA 0.009 4.349 4.340 -0.001 0.000 0.206 123 Q C -0.369 175.398 176.000 -0.389 0.000 0.947 123 Q CA 0.296 55.966 55.803 -0.222 0.000 0.937 123 Q CB 0.447 29.075 28.738 -0.183 0.000 1.025 123 Q HN 0.222 nan 8.270 nan 0.000 0.511 124 K N 0.361 120.362 120.400 -0.666 0.000 3.117 124 K HA -0.189 4.130 4.320 -0.001 0.000 0.269 124 K C -0.730 175.061 176.600 -1.349 0.000 1.098 124 K CA 0.509 55.932 56.287 -1.441 0.000 0.785 124 K CB -1.316 30.666 32.500 -0.863 0.000 1.242 124 K HN 0.252 nan 8.250 nan 0.000 0.491 125 R N 0.358 120.375 120.500 -0.805 0.000 3.171 125 R HA 0.104 4.443 4.340 -0.001 0.000 0.241 125 R C 0.729 176.874 176.300 -0.258 0.000 1.421 125 R CA -0.377 55.455 56.100 -0.447 0.000 1.444 125 R CB -0.162 29.994 30.300 -0.241 0.000 1.247 125 R HN 0.275 nan 8.270 nan 0.000 0.636 126 W N 0.859 122.160 121.300 0.002 0.000 2.333 126 W HA -0.200 4.460 4.660 -0.000 0.000 0.316 126 W C 1.231 177.762 176.519 0.020 0.000 1.215 126 W CA 0.582 57.937 57.345 0.017 0.000 1.278 126 W CB -0.155 29.325 29.460 0.033 0.000 1.154 126 W HN 0.357 nan 8.180 nan 0.000 0.486 127 D N 0.257 120.789 120.400 0.221 0.000 2.117 127 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 127 D C 1.855 178.203 176.300 0.081 0.000 0.987 127 D CA 1.643 55.722 54.000 0.132 0.000 0.829 127 D CB -0.557 40.297 40.800 0.091 0.000 0.961 127 D HN 0.345 nan 8.370 nan 0.000 0.460 128 E N 0.518 120.744 120.200 0.043 0.000 2.150 128 E HA -0.053 4.296 4.350 -0.001 0.000 0.193 128 E C 2.055 178.670 176.600 0.026 0.000 0.985 128 E CA 0.894 57.303 56.400 0.015 0.000 0.814 128 E CB -0.061 29.628 29.700 -0.019 0.000 0.752 128 E HN 0.215 nan 8.360 nan 0.000 0.466 129 A N 1.794 124.640 122.820 0.044 0.000 1.930 129 A HA -0.016 4.304 4.320 -0.001 0.000 0.217 129 A C 2.440 180.073 177.584 0.081 0.000 1.175 129 A CA 1.421 53.486 52.037 0.045 0.000 0.627 129 A CB -0.551 18.477 19.000 0.046 0.000 0.815 129 A HN 0.275 nan 8.150 nan 0.000 0.443 130 A N -0.445 122.446 122.820 0.119 0.000 1.883 130 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 130 A C 2.230 179.853 177.584 0.065 0.000 1.186 130 A CA 1.855 53.969 52.037 0.128 0.000 0.624 130 A CB -1.001 18.080 19.000 0.134 0.000 0.822 130 A HN 0.381 nan 8.150 nan 0.000 0.444 131 V N 1.168 121.102 119.914 0.033 0.000 2.343 131 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 131 V C 2.522 178.607 176.094 -0.015 0.000 1.051 131 V CA 2.202 64.494 62.300 -0.013 0.000 1.036 131 V CB -0.897 30.921 31.823 -0.008 0.000 0.654 131 V HN 0.752 nan 8.190 nan 0.000 0.451 132 N N 0.032 118.745 118.700 0.022 0.000 2.188 132 N HA -0.103 4.636 4.740 -0.001 0.000 0.184 132 N C 1.886 177.457 175.510 0.102 0.000 1.018 132 N CA 1.224 54.295 53.050 0.035 0.000 0.858 132 N CB -0.038 38.468 38.487 0.032 0.000 0.989 132 N HN 0.433 nan 8.380 nan 0.000 0.426 133 L N 0.769 122.093 121.223 0.169 0.000 2.131 133 L HA -0.101 4.238 4.340 -0.001 0.000 0.210 133 L C 2.458 179.535 176.870 0.346 0.000 1.092 133 L CA 1.099 56.161 54.840 0.371 0.000 0.759 133 L CB -0.348 41.948 42.059 0.395 0.000 0.903 133 L HN 0.168 nan 8.230 nan 0.000 0.435 134 A N -0.504 122.332 122.820 0.027 0.000 2.119 134 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 134 A C 1.330 178.774 177.584 -0.233 0.000 1.153 134 A CA 0.724 52.525 52.037 -0.394 0.000 0.692 134 A CB -0.225 18.248 19.000 -0.877 0.000 0.799 134 A HN 0.248 nan 8.150 nan 0.000 0.458 135 K N 1.792 122.163 120.400 -0.047 0.000 2.502 135 K HA 0.233 4.552 4.320 -0.001 0.000 0.244 135 K C -0.571 176.063 176.600 0.057 0.000 1.249 135 K CA 0.203 56.486 56.287 -0.006 0.000 1.193 135 K CB -0.121 32.367 32.500 -0.019 0.000 1.674 135 K HN 0.513 nan 8.250 nan 0.000 0.302 136 S N -1.160 114.635 115.700 0.158 0.000 2.570 136 S HA 0.299 4.768 4.470 -0.001 0.000 0.270 136 S C 0.549 175.306 174.600 0.262 0.000 1.149 136 S CA -1.163 57.160 58.200 0.205 0.000 0.837 136 S CB 2.005 65.461 63.200 0.427 0.000 1.124 136 S HN 0.463 nan 8.310 nan 0.000 0.465 137 R N -0.199 120.432 120.500 0.218 0.000 2.105 137 R HA -0.120 4.219 4.340 -0.001 0.000 0.239 137 R C 1.888 178.370 176.300 0.303 0.000 1.135 137 R CA 2.087 58.314 56.100 0.212 0.000 0.967 137 R CB -0.454 29.950 30.300 0.173 0.000 0.861 137 R HN 0.817 nan 8.270 nan 0.000 0.442 138 W N 0.460 121.890 121.300 0.217 0.000 2.318 138 W HA -0.313 4.347 4.660 -0.000 0.000 0.313 138 W C 1.855 178.500 176.519 0.209 0.000 1.221 138 W CA 1.926 59.411 57.345 0.235 0.000 1.266 138 W CB -0.845 28.825 29.460 0.350 0.000 1.150 138 W HN 0.198 nan 8.180 nan 0.000 0.496 139 Y N 1.628 121.916 120.300 -0.020 0.000 2.242 139 Y HA -0.178 4.371 4.550 -0.001 0.000 0.291 139 Y C 2.074 177.879 175.900 -0.159 0.000 1.137 139 Y CA 2.627 60.537 58.100 -0.316 0.000 1.181 139 Y CB -0.950 37.449 38.460 -0.101 0.000 0.989 139 Y HN 0.028 nan 8.280 nan 0.000 0.527 140 N N -0.650 118.089 118.700 0.065 0.000 2.244 140 N HA -0.159 4.580 4.740 -0.001 0.000 0.183 140 N C 1.626 177.091 175.510 -0.076 0.000 1.016 140 N CA 1.257 54.306 53.050 -0.001 0.000 0.866 140 N CB -0.028 38.520 38.487 0.102 0.000 0.980 140 N HN 0.344 nan 8.380 nan 0.000 0.430 141 Q N -0.528 119.246 119.800 -0.042 0.000 2.165 141 Q HA 0.069 4.408 4.340 -0.001 0.000 0.197 141 Q C 0.561 176.505 176.000 -0.094 0.000 0.952 141 Q CA 1.070 56.852 55.803 -0.035 0.000 0.848 141 Q CB -0.034 28.727 28.738 0.039 0.000 0.931 141 Q HN 0.415 nan 8.270 nan 0.000 0.470 142 T N -1.451 113.000 114.554 -0.172 0.000 3.514 142 T HA 0.276 4.626 4.350 -0.001 0.000 0.259 142 T C -2.201 172.267 174.700 -0.387 0.000 1.466 142 T CA -1.553 60.424 62.100 -0.205 0.000 1.562 142 T CB 1.119 69.928 68.868 -0.099 0.000 0.924 142 T HN -0.080 nan 8.240 nan 0.000 0.678 143 P HA -0.128 nan 4.420 nan 0.000 0.215 143 P C 1.209 178.235 177.300 -0.456 0.000 1.153 143 P CA 1.202 63.891 63.100 -0.685 0.000 0.853 143 P CB 0.211 31.549 31.700 -0.605 0.000 0.788 144 N N -0.277 118.256 118.700 -0.278 0.000 2.142 144 N HA -0.122 4.617 4.740 -0.001 0.000 0.186 144 N C 2.044 177.454 175.510 -0.167 0.000 1.023 144 N CA 0.891 53.827 53.050 -0.190 0.000 0.852 144 N CB -0.700 37.707 38.487 -0.134 0.000 0.998 144 N HN 0.231 nan 8.380 nan 0.000 0.424 145 R N 0.993 121.403 120.500 -0.149 0.000 2.066 145 R HA 0.020 4.359 4.340 -0.001 0.000 0.232 145 R C 2.055 178.304 176.300 -0.085 0.000 1.131 145 R CA 1.319 57.382 56.100 -0.063 0.000 0.955 145 R CB -0.236 30.083 30.300 0.031 0.000 0.851 145 R HN 0.121 nan 8.270 nan 0.000 0.432 146 A N 1.500 124.111 122.820 -0.349 0.000 1.873 146 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 146 A C 2.074 179.555 177.584 -0.173 0.000 1.193 146 A CA 1.964 53.623 52.037 -0.630 0.000 0.629 146 A CB -0.494 17.751 19.000 -1.259 0.000 0.826 146 A HN 0.392 nan 8.150 nan 0.000 0.447 147 K N -0.712 119.622 120.400 -0.111 0.000 2.074 147 K HA -0.165 4.155 4.320 -0.001 0.000 0.209 147 K C 2.330 178.942 176.600 0.021 0.000 1.048 147 K CA 1.731 58.033 56.287 0.026 0.000 0.926 147 K CB -0.194 32.303 32.500 -0.004 0.000 0.713 147 K HN 0.426 nan 8.250 nan 0.000 0.444 148 R N 0.129 120.604 120.500 -0.042 0.000 2.081 148 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 148 R C 2.275 178.643 176.300 0.112 0.000 1.131 148 R CA 1.344 57.395 56.100 -0.082 0.000 0.960 148 R CB -0.389 29.704 30.300 -0.345 0.000 0.856 148 R HN 0.031 nan 8.270 nan 0.000 0.436 149 V N 1.316 121.356 119.914 0.211 0.000 2.307 149 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 149 V C 2.249 178.507 176.094 0.273 0.000 1.045 149 V CA 1.634 64.103 62.300 0.281 0.000 1.024 149 V CB -0.331 31.767 31.823 0.459 0.000 0.651 149 V HN 0.267 nan 8.190 nan 0.000 0.449 150 I N -0.068 120.716 120.570 0.356 0.000 2.226 150 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 150 I C 2.506 178.767 176.117 0.239 0.000 1.100 150 I CA 1.813 63.342 61.300 0.381 0.000 1.374 150 I CB -0.559 37.627 38.000 0.311 0.000 1.057 150 I HN 0.302 nan 8.210 nan 0.000 0.413 151 T N -0.105 114.534 114.554 0.141 0.000 2.833 151 T HA -0.146 4.204 4.350 -0.001 0.000 0.269 151 T C 1.875 176.591 174.700 0.028 0.000 1.054 151 T CA 1.862 64.008 62.100 0.077 0.000 1.135 151 T CB -0.249 68.644 68.868 0.042 0.000 0.869 151 T HN 0.386 nan 8.240 nan 0.000 0.466 152 T N 1.505 116.063 114.554 0.007 0.000 2.788 152 T HA -0.016 4.333 4.350 -0.001 0.000 0.268 152 T C 1.511 176.076 174.700 -0.225 0.000 1.044 152 T CA 0.928 62.938 62.100 -0.151 0.000 1.139 152 T CB -0.407 68.342 68.868 -0.199 0.000 0.867 152 T HN 0.277 nan 8.240 nan 0.000 0.454 153 F N 1.216 121.108 119.950 -0.097 0.000 2.186 153 F HA 0.131 4.657 4.527 -0.001 0.000 0.299 153 F C 2.576 178.242 175.800 -0.225 0.000 1.090 153 F CA 0.573 58.487 58.000 -0.144 0.000 1.307 153 F CB -0.330 38.692 39.000 0.037 0.000 1.019 153 F HN -0.039 nan 8.300 nan 0.000 0.489 154 R N -0.177 120.386 120.500 0.105 0.000 2.075 154 R HA -0.140 4.200 4.340 -0.001 0.000 0.232 154 R C 2.194 178.418 176.300 -0.126 0.000 1.126 154 R CA 2.049 58.191 56.100 0.070 0.000 0.963 154 R CB -0.411 29.957 30.300 0.113 0.000 0.858 154 R HN 0.413 nan 8.270 nan 0.000 0.435 155 T N -4.484 109.971 114.554 -0.165 0.000 3.040 155 T HA 0.158 4.507 4.350 -0.001 0.000 0.252 155 T C 1.279 175.796 174.700 -0.304 0.000 1.064 155 T CA 0.673 62.660 62.100 -0.189 0.000 1.110 155 T CB 0.609 69.418 68.868 -0.099 0.000 0.921 155 T HN 0.382 nan 8.240 nan 0.000 0.480 156 G N 1.797 110.358 108.800 -0.398 0.000 2.179 156 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.257 156 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.257 156 G C 0.241 174.910 174.900 -0.385 0.000 1.010 156 G CA 0.867 45.700 45.100 -0.445 0.000 0.736 156 G HN 1.282 nan 8.290 nan 0.000 0.513 157 T N -4.693 109.663 114.554 -0.330 0.000 2.888 157 T HA 0.583 4.932 4.350 -0.001 0.000 0.288 157 T C 0.352 174.886 174.700 -0.277 0.000 1.063 157 T CA -0.546 61.391 62.100 -0.273 0.000 1.010 157 T CB 1.324 70.135 68.868 -0.094 0.000 1.214 157 T HN 0.295 nan 8.240 nan 0.000 0.533 158 W N 0.377 121.676 121.300 -0.002 0.000 3.400 158 W HA 0.247 4.907 4.660 -0.001 0.000 0.347 158 W C 0.833 177.412 176.519 0.101 0.000 1.218 158 W CA -0.597 56.782 57.345 0.055 0.000 1.837 158 W CB 0.037 29.511 29.460 0.024 0.000 1.067 158 W HN 0.724 nan 8.180 nan 0.000 0.701 159 D N 0.845 121.376 120.400 0.219 0.000 2.158 159 D HA -0.213 4.426 4.640 -0.001 0.000 0.197 159 D C 2.211 178.585 176.300 0.124 0.000 0.995 159 D CA 1.639 55.727 54.000 0.147 0.000 0.846 159 D CB -0.544 40.299 40.800 0.070 0.000 0.941 159 D HN 0.213 nan 8.370 nan 0.000 0.456 160 A N -0.515 122.374 122.820 0.115 0.000 2.121 160 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 160 A C 1.233 178.708 177.584 -0.181 0.000 1.154 160 A CA 0.862 52.869 52.037 -0.050 0.000 0.679 160 A CB -0.512 18.417 19.000 -0.118 0.000 0.795 160 A HN 0.280 nan 8.150 nan 0.000 0.458 161 Y N -0.630 119.735 120.300 0.109 0.000 2.481 161 Y HA 0.267 4.816 4.550 -0.002 0.000 0.247 161 Y C 0.935 176.865 175.900 0.049 0.000 1.151 161 Y CA -0.145 58.006 58.100 0.086 0.000 1.238 161 Y CB 0.382 38.916 38.460 0.122 0.000 1.179 161 Y HN 0.118 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.497 120.400 0.162 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.345 56.287 0.097 0.000 0.838 162 K CB 0.000 32.559 32.500 0.099 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543