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 1l96_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNPFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI 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 0.000 175.814 176.300 -0.810 0.000 1.140 1 M CA 0.000 54.731 55.300 -0.948 0.000 0.988 1 M CB 0.000 31.539 32.600 -1.769 0.000 1.302 2 N N 2.817 121.125 118.700 -0.654 0.000 2.927 2 N HA 0.688 5.427 4.740 -0.001 0.000 0.248 2 N C -2.968 172.409 175.510 -0.223 0.000 1.443 2 N CA -1.323 51.560 53.050 -0.279 0.000 0.870 2 N CB 1.160 39.605 38.487 -0.070 0.000 1.444 2 N HN 0.252 nan 8.380 nan 0.000 0.519 3 P HA -0.033 nan 4.420 nan 0.000 0.218 3 P C 0.757 177.884 177.300 -0.287 0.000 1.148 3 P CA 1.329 64.323 63.100 -0.177 0.000 0.822 3 P CB -0.051 31.521 31.700 -0.213 0.000 0.784 4 F N 0.493 120.364 119.950 -0.132 0.000 2.098 4 F HA -0.054 4.473 4.527 -0.000 0.000 0.294 4 F C 2.473 178.314 175.800 0.068 0.000 1.107 4 F CA 1.294 59.273 58.000 -0.037 0.000 1.234 4 F CB -1.132 37.830 39.000 -0.063 0.000 1.002 4 F HN -0.081 nan 8.300 nan 0.000 0.472 5 E N -0.025 120.239 120.200 0.106 0.000 2.110 5 E HA -0.271 4.078 4.350 -0.001 0.000 0.193 5 E C 2.192 178.726 176.600 -0.110 0.000 0.988 5 E CA 1.357 57.743 56.400 -0.024 0.000 0.804 5 E CB -0.299 29.308 29.700 -0.155 0.000 0.745 5 E HN 0.421 nan 8.360 nan 0.000 0.458 6 M N 0.627 120.085 119.600 -0.236 0.000 2.067 6 M HA -0.195 4.284 4.480 -0.001 0.000 0.260 6 M C 2.095 178.302 176.300 -0.156 0.000 1.069 6 M CA 1.544 56.621 55.300 -0.371 0.000 1.117 6 M CB 0.011 32.350 32.600 -0.435 0.000 1.334 6 M HN 0.109 nan 8.290 nan 0.000 0.407 7 L N -0.409 120.752 121.223 -0.103 0.000 2.141 7 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 7 L C 2.580 179.392 176.870 -0.097 0.000 1.094 7 L CA 1.023 55.800 54.840 -0.105 0.000 0.763 7 L CB -0.575 41.353 42.059 -0.219 0.000 0.908 7 L HN 0.346 nan 8.230 nan 0.000 0.437 8 R N 0.882 121.355 120.500 -0.045 0.000 2.096 8 R HA -0.146 4.193 4.340 -0.001 0.000 0.235 8 R C 2.078 178.340 176.300 -0.063 0.000 1.127 8 R CA 1.572 57.591 56.100 -0.136 0.000 0.968 8 R CB -0.405 29.839 30.300 -0.094 0.000 0.861 8 R HN 0.236 nan 8.270 nan 0.000 0.440 9 I N 0.696 121.269 120.570 0.005 0.000 2.202 9 I HA -0.245 3.924 4.170 -0.001 0.000 0.242 9 I C 1.550 177.714 176.117 0.079 0.000 1.091 9 I CA 1.550 62.889 61.300 0.066 0.000 1.368 9 I CB -0.281 37.824 38.000 0.174 0.000 1.058 9 I HN 0.219 nan 8.210 nan 0.000 0.410 10 D N 0.373 120.839 120.400 0.111 0.000 2.117 10 D HA -0.135 4.505 4.640 -0.001 0.000 0.198 10 D C 2.139 178.483 176.300 0.074 0.000 0.982 10 D CA 1.102 55.171 54.000 0.116 0.000 0.828 10 D CB -0.103 40.799 40.800 0.170 0.000 0.967 10 D HN 0.336 nan 8.370 nan 0.000 0.464 11 E N 0.120 120.340 120.200 0.034 0.000 2.276 11 E HA 0.190 4.539 4.350 -0.001 0.000 0.193 11 E C 1.468 178.071 176.600 0.005 0.000 0.983 11 E CA 0.609 57.042 56.400 0.056 0.000 0.861 11 E CB 0.393 30.136 29.700 0.070 0.000 0.817 11 E HN 0.209 nan 8.360 nan 0.000 0.485 12 G N 1.567 110.337 108.800 -0.050 0.000 2.645 12 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.239 12 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.239 12 G C -0.861 173.976 174.900 -0.105 0.000 1.331 12 G CA -0.065 44.989 45.100 -0.078 0.000 0.890 12 G HN 0.229 nan 8.290 nan 0.000 0.572 13 L N -0.278 120.882 121.223 -0.105 0.000 2.438 13 L HA 0.877 5.216 4.340 -0.001 0.000 0.270 13 L C -0.189 176.631 176.870 -0.084 0.000 0.972 13 L CA -0.668 54.122 54.840 -0.085 0.000 0.831 13 L CB 1.829 43.840 42.059 -0.079 0.000 1.273 13 L HN 0.816 nan 8.230 nan 0.000 0.405 14 R N 5.208 125.682 120.500 -0.043 0.000 2.575 14 R HA 0.506 4.845 4.340 -0.001 0.000 0.293 14 R C -0.008 176.343 176.300 0.085 0.000 0.983 14 R CA -0.699 55.372 56.100 -0.049 0.000 0.887 14 R CB 1.947 32.064 30.300 -0.305 0.000 1.184 14 R HN 0.757 nan 8.270 nan 0.000 0.445 15 L N 1.279 122.538 121.223 0.060 0.000 2.567 15 L HA 0.194 4.534 4.340 -0.001 0.000 0.225 15 L C 0.542 177.468 176.870 0.093 0.000 1.119 15 L CA 0.375 55.259 54.840 0.072 0.000 0.871 15 L CB -0.097 41.985 42.059 0.038 0.000 1.036 15 L HN 0.324 nan 8.230 nan 0.000 0.459 16 K N 0.857 121.332 120.400 0.125 0.000 2.203 16 K HA 0.441 4.761 4.320 -0.001 0.000 0.251 16 K C -0.187 176.539 176.600 0.209 0.000 0.944 16 K CA -0.581 55.781 56.287 0.125 0.000 0.829 16 K CB 1.346 33.903 32.500 0.096 0.000 1.125 16 K HN -0.135 nan 8.250 nan 0.000 0.430 17 I N 4.865 125.522 120.570 0.145 0.000 2.815 17 I HA -0.023 4.147 4.170 -0.001 0.000 0.291 17 I C -0.108 176.157 176.117 0.246 0.000 1.209 17 I CA 0.467 61.848 61.300 0.136 0.000 1.431 17 I CB -0.110 37.909 38.000 0.032 0.000 1.351 17 I HN 0.682 nan 8.210 nan 0.000 0.585 18 Y N 3.883 124.287 120.300 0.173 0.000 2.705 18 Y HA 0.625 5.174 4.550 -0.001 0.000 0.332 18 Y C -1.123 174.885 175.900 0.180 0.000 1.157 18 Y CA -1.644 56.552 58.100 0.160 0.000 1.091 18 Y CB 0.823 39.338 38.460 0.092 0.000 1.301 18 Y HN 0.249 nan 8.280 nan 0.000 0.488 19 K N 2.190 122.657 120.400 0.112 0.000 2.235 19 K HA 0.214 4.533 4.320 -0.001 0.000 0.266 19 K C -0.903 175.741 176.600 0.073 0.000 0.980 19 K CA -0.841 55.406 56.287 -0.067 0.000 0.849 19 K CB 1.102 33.518 32.500 -0.140 0.000 1.098 19 K HN 0.828 nan 8.250 nan 0.000 0.445 20 D N 1.012 121.396 120.400 -0.026 0.000 2.356 20 D HA -0.090 4.550 4.640 -0.001 0.000 0.258 20 D C 1.175 177.493 176.300 0.029 0.000 1.279 20 D CA -0.091 53.971 54.000 0.104 0.000 1.016 20 D CB 0.135 40.992 40.800 0.095 0.000 1.107 20 D HN 0.564 nan 8.370 nan 0.000 0.544 21 T N -2.906 111.678 114.554 0.050 0.000 2.929 21 T HA -0.151 4.198 4.350 -0.001 0.000 0.271 21 T C 1.027 175.680 174.700 -0.078 0.000 1.085 21 T CA 0.997 63.099 62.100 0.003 0.000 1.125 21 T CB -0.256 68.632 68.868 0.034 0.000 0.874 21 T HN 0.443 nan 8.240 nan 0.000 0.494 22 E N 0.909 121.011 120.200 -0.163 0.000 2.479 22 E HA 0.251 4.601 4.350 -0.001 0.000 0.193 22 E C 1.489 177.718 176.600 -0.619 0.000 1.049 22 E CA 0.475 56.653 56.400 -0.370 0.000 0.870 22 E CB 0.125 29.557 29.700 -0.446 0.000 0.944 22 E HN 0.737 nan 8.360 nan 0.000 0.492 23 G N 1.472 110.009 108.800 -0.437 0.000 2.149 23 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.235 23 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.235 23 G C -0.421 174.194 174.900 -0.475 0.000 1.018 23 G CA -0.054 44.812 45.100 -0.391 0.000 0.728 23 G HN 0.128 nan 8.290 nan 0.000 0.508 24 Y N -0.839 119.343 120.300 -0.197 0.000 2.387 24 Y HA 0.643 5.192 4.550 -0.001 0.000 0.330 24 Y C 0.646 176.390 175.900 -0.261 0.000 1.133 24 Y CA -2.114 55.844 58.100 -0.236 0.000 1.152 24 Y CB 0.657 39.046 38.460 -0.118 0.000 1.215 24 Y HN 0.165 nan 8.280 nan 0.000 0.466 25 Y N 1.376 121.730 120.300 0.090 0.000 2.569 25 Y HA 0.288 4.837 4.550 -0.001 0.000 0.332 25 Y C 0.618 176.435 175.900 -0.139 0.000 1.120 25 Y CA 0.181 58.248 58.100 -0.054 0.000 1.416 25 Y CB 0.079 38.526 38.460 -0.021 0.000 1.210 25 Y HN 0.520 nan 8.280 nan 0.000 0.528 26 T N 4.349 118.807 114.554 -0.160 0.000 2.812 26 T HA 0.726 5.076 4.350 -0.001 0.000 0.294 26 T C -1.276 173.232 174.700 -0.321 0.000 1.159 26 T CA -0.745 61.184 62.100 -0.285 0.000 1.008 26 T CB 2.120 70.695 68.868 -0.489 0.000 1.289 26 T HN 0.507 nan 8.240 nan 0.000 0.514 27 I N -0.626 119.930 120.570 -0.023 0.000 3.066 27 I HA 0.533 4.702 4.170 -0.001 0.000 0.307 27 I C 0.506 176.806 176.117 0.307 0.000 1.366 27 I CA 0.337 61.753 61.300 0.194 0.000 0.972 27 I CB 1.547 39.634 38.000 0.146 0.000 1.307 27 I HN 0.931 nan 8.210 nan 0.000 0.470 28 G N 4.786 113.764 108.800 0.296 0.000 2.561 28 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.289 28 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.289 28 G C -0.104 174.897 174.900 0.169 0.000 1.169 28 G CA 0.388 45.598 45.100 0.185 0.000 0.980 28 G HN 0.742 nan 8.290 nan 0.000 0.550 29 I N 2.681 123.312 120.570 0.101 0.000 2.325 29 I HA 0.480 4.650 4.170 -0.001 0.000 0.285 29 I C 1.423 177.689 176.117 0.248 0.000 1.128 29 I CA 0.878 62.163 61.300 -0.025 0.000 1.261 29 I CB 0.205 37.871 38.000 -0.557 0.000 1.529 29 I HN 1.793 nan 8.210 nan 0.000 0.557 30 G N 2.618 111.620 108.800 0.337 0.000 2.179 30 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.257 30 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.257 30 G C 0.206 175.268 174.900 0.271 0.000 1.010 30 G CA 0.000 45.345 45.100 0.408 0.000 0.736 30 G HN 0.735 nan 8.290 nan 0.000 0.513 31 H N -0.158 119.015 119.070 0.171 0.000 3.067 31 H HA 0.511 5.067 4.556 -0.001 0.000 0.265 31 H C 0.783 176.115 175.328 0.007 0.000 1.234 31 H CA -0.792 55.297 56.048 0.068 0.000 1.452 31 H CB 0.198 30.022 29.762 0.103 0.000 1.527 31 H HN 0.363 nan 8.280 nan 0.000 0.486 32 L N 5.370 126.336 121.223 -0.429 0.000 2.499 32 L HA 0.010 4.350 4.340 -0.001 0.000 0.273 32 L C -0.049 176.641 176.870 -0.300 0.000 1.195 32 L CA 0.555 55.224 54.840 -0.286 0.000 0.882 32 L CB 0.262 42.169 42.059 -0.253 0.000 1.133 32 L HN 0.845 nan 8.230 nan 0.000 0.483 33 L N 2.896 124.068 121.223 -0.085 0.000 2.189 33 L HA 0.230 4.570 4.340 -0.001 0.000 0.199 33 L C 0.861 177.715 176.870 -0.026 0.000 1.074 33 L CA 0.778 55.618 54.840 -0.000 0.000 0.783 33 L CB -0.143 41.955 42.059 0.065 0.000 0.955 33 L HN 0.786 nan 8.230 nan 0.000 0.460 34 T N -1.815 112.730 114.554 -0.015 0.000 2.886 34 T HA 0.218 4.567 4.350 -0.001 0.000 0.330 34 T C -0.399 174.237 174.700 -0.106 0.000 1.488 34 T CA -0.654 61.422 62.100 -0.040 0.000 1.054 34 T CB 1.577 70.468 68.868 0.039 0.000 1.348 34 T HN -0.020 nan 8.240 nan 0.000 0.489 35 K N 1.156 121.417 120.400 -0.231 0.000 2.404 35 K HA 0.180 4.500 4.320 -0.001 0.000 0.194 35 K C 0.833 177.405 176.600 -0.046 0.000 1.023 35 K CA -0.090 55.937 56.287 -0.434 0.000 1.094 35 K CB 0.427 32.570 32.500 -0.596 0.000 0.841 35 K HN 0.489 nan 8.250 nan 0.000 0.523 36 S N 1.475 117.198 115.700 0.038 0.000 2.565 36 S HA 0.177 4.646 4.470 -0.001 0.000 0.274 36 S C -1.933 172.788 174.600 0.202 0.000 1.309 36 S CA -1.345 56.916 58.200 0.101 0.000 1.043 36 S CB 1.132 64.376 63.200 0.073 0.000 0.939 36 S HN -0.146 nan 8.310 nan 0.000 0.504 37 P HA 0.055 nan 4.420 nan 0.000 0.226 37 P C 0.183 177.670 177.300 0.312 0.000 1.153 37 P CA 0.462 63.672 63.100 0.182 0.000 0.777 37 P CB 0.040 31.804 31.700 0.106 0.000 0.794 38 S N 0.131 115.969 115.700 0.231 0.000 2.455 38 S HA 0.113 4.582 4.470 -0.001 0.000 0.278 38 S C 1.150 175.783 174.600 0.054 0.000 1.216 38 S CA -0.631 57.657 58.200 0.147 0.000 1.055 38 S CB -0.171 63.066 63.200 0.062 0.000 0.939 38 S HN -0.130 nan 8.310 nan 0.000 0.494 39 L N 6.281 127.465 121.223 -0.066 0.000 2.131 39 L HA -0.035 4.305 4.340 -0.001 0.000 0.210 39 L C 1.814 178.512 176.870 -0.287 0.000 1.092 39 L CA 1.862 56.441 54.840 -0.435 0.000 0.759 39 L CB -0.716 41.192 42.059 -0.252 0.000 0.903 39 L HN 0.645 nan 8.230 nan 0.000 0.435 40 N N 0.113 118.736 118.700 -0.129 0.000 2.171 40 N HA -0.067 4.673 4.740 -0.001 0.000 0.184 40 N C 1.863 177.326 175.510 -0.078 0.000 1.021 40 N CA 1.426 54.423 53.050 -0.088 0.000 0.854 40 N CB -0.416 38.045 38.487 -0.044 0.000 0.994 40 N HN 0.492 nan 8.380 nan 0.000 0.426 41 A N 1.050 123.838 122.820 -0.053 0.000 1.978 41 A HA -0.022 4.297 4.320 -0.001 0.000 0.220 41 A C 2.340 179.895 177.584 -0.049 0.000 1.170 41 A CA 1.912 53.932 52.037 -0.029 0.000 0.636 41 A CB -0.635 18.370 19.000 0.008 0.000 0.810 41 A HN 0.330 nan 8.150 nan 0.000 0.448 42 A N -0.268 122.482 122.820 -0.116 0.000 1.854 42 A HA -0.102 4.217 4.320 -0.001 0.000 0.214 42 A C 2.087 179.606 177.584 -0.108 0.000 1.192 42 A CA 1.714 53.670 52.037 -0.135 0.000 0.611 42 A CB -0.441 18.334 19.000 -0.375 0.000 0.832 42 A HN 0.491 nan 8.150 nan 0.000 0.442 43 K N -0.293 120.024 120.400 -0.139 0.000 2.103 43 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 43 K C 2.429 179.001 176.600 -0.048 0.000 1.048 43 K CA 1.411 57.645 56.287 -0.087 0.000 0.930 43 K CB -0.191 32.255 32.500 -0.089 0.000 0.716 43 K HN 0.440 nan 8.250 nan 0.000 0.444 44 S N 0.626 116.300 115.700 -0.044 0.000 2.355 44 S HA -0.145 4.325 4.470 -0.001 0.000 0.222 44 S C 1.768 176.361 174.600 -0.012 0.000 1.031 44 S CA 1.128 59.314 58.200 -0.024 0.000 0.993 44 S CB -0.081 63.107 63.200 -0.021 0.000 0.859 44 S HN 0.211 nan 8.310 nan 0.000 0.453 45 E N 0.952 121.146 120.200 -0.009 0.000 2.085 45 E HA -0.141 4.208 4.350 -0.001 0.000 0.194 45 E C 2.094 178.706 176.600 0.021 0.000 0.994 45 E CA 0.899 57.306 56.400 0.010 0.000 0.801 45 E CB -0.706 29.004 29.700 0.017 0.000 0.743 45 E HN 0.437 nan 8.360 nan 0.000 0.453 46 L N 2.084 123.313 121.223 0.010 0.000 1.990 46 L HA -0.216 4.123 4.340 -0.001 0.000 0.213 46 L C 1.602 178.472 176.870 -0.001 0.000 1.072 46 L CA 2.068 56.915 54.840 0.011 0.000 0.755 46 L CB -0.694 41.364 42.059 -0.001 0.000 0.889 46 L HN -0.047 nan 8.230 nan 0.000 0.432 47 D N -0.503 119.893 120.400 -0.006 0.000 2.144 47 D HA -0.220 4.420 4.640 -0.001 0.000 0.199 47 D C 2.138 178.435 176.300 -0.005 0.000 0.984 47 D CA 1.503 55.498 54.000 -0.007 0.000 0.834 47 D CB -0.112 40.682 40.800 -0.010 0.000 0.955 47 D HN 0.500 nan 8.370 nan 0.000 0.465 48 K N 0.738 121.137 120.400 -0.001 0.000 2.155 48 K HA 0.004 4.323 4.320 -0.001 0.000 0.203 48 K C 1.921 178.522 176.600 0.001 0.000 1.052 48 K CA 1.012 57.300 56.287 0.001 0.000 0.948 48 K CB 0.076 32.578 32.500 0.004 0.000 0.728 48 K HN -0.009 nan 8.250 nan 0.000 0.448 49 A N 1.337 124.158 122.820 0.003 0.000 1.930 49 A HA -0.053 4.267 4.320 -0.001 0.000 0.217 49 A C 1.980 179.545 177.584 -0.033 0.000 1.175 49 A CA 1.018 53.048 52.037 -0.012 0.000 0.627 49 A CB -0.249 18.733 19.000 -0.030 0.000 0.815 49 A HN 0.302 nan 8.150 nan 0.000 0.443 50 I N -1.536 119.017 120.570 -0.029 0.000 2.703 50 I HA 0.092 4.262 4.170 -0.001 0.000 0.259 50 I C 1.814 177.923 176.117 -0.014 0.000 1.151 50 I CA 1.468 62.752 61.300 -0.025 0.000 1.470 50 I CB -1.347 36.640 38.000 -0.022 0.000 1.112 50 I HN 0.524 nan 8.210 nan 0.000 0.437 51 G N 2.749 111.543 108.800 -0.010 0.000 2.132 51 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.228 51 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.228 51 G C 0.376 175.273 174.900 -0.005 0.000 1.000 51 G CA 0.452 45.549 45.100 -0.006 0.000 0.693 51 G HN 0.585 nan 8.290 nan 0.000 0.515 52 R N -1.748 118.749 120.500 -0.006 0.000 2.752 52 R HA 0.558 4.898 4.340 -0.001 0.000 0.271 52 R C -1.372 174.925 176.300 -0.005 0.000 1.026 52 R CA -0.999 55.098 56.100 -0.005 0.000 0.901 52 R CB 0.305 30.603 30.300 -0.004 0.000 1.243 52 R HN -0.004 nan 8.270 nan 0.000 0.463 53 N N 0.113 118.810 118.700 -0.005 0.000 2.406 53 N HA 0.220 4.960 4.740 -0.001 0.000 0.251 53 N C -0.089 175.418 175.510 -0.005 0.000 1.069 53 N CA -0.312 52.734 53.050 -0.006 0.000 0.947 53 N CB 0.835 39.319 38.487 -0.006 0.000 1.111 53 N HN 0.535 nan 8.380 nan 0.000 0.497 54 C N 1.399 120.695 119.300 -0.006 0.000 2.527 54 C HA 0.216 4.675 4.460 -0.001 0.000 0.280 54 C C 1.113 176.101 174.990 -0.003 0.000 1.353 54 C CA -0.279 58.737 59.018 -0.003 0.000 1.749 54 C CB -1.269 26.470 27.740 -0.002 0.000 2.088 54 C HN 0.923 nan 8.230 nan 0.000 0.508 55 N N -0.034 118.661 118.700 -0.008 0.000 2.735 55 N HA -0.137 4.602 4.740 -0.001 0.000 0.248 55 N C 0.710 176.216 175.510 -0.008 0.000 1.083 55 N CA 1.377 54.422 53.050 -0.009 0.000 0.703 55 N CB -1.338 37.145 38.487 -0.006 0.000 1.005 55 N HN 0.879 nan 8.380 nan 0.000 0.550 56 G N -2.541 106.252 108.800 -0.011 0.000 2.168 56 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.257 56 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.257 56 G C -0.060 174.851 174.900 0.017 0.000 0.997 56 G CA 0.561 45.657 45.100 -0.007 0.000 0.708 56 G HN 0.878 nan 8.290 nan 0.000 0.520 57 V N 1.219 121.144 119.914 0.017 0.000 2.709 57 V HA 0.810 4.930 4.120 -0.001 0.000 0.308 57 V C 0.432 176.540 176.094 0.023 0.000 1.062 57 V CA -0.397 61.919 62.300 0.027 0.000 0.901 57 V CB 2.003 33.839 31.823 0.021 0.000 1.003 57 V HN 0.730 nan 8.190 nan 0.000 0.425 58 I N 0.706 121.293 120.570 0.030 0.000 3.239 58 I HA 0.906 5.076 4.170 -0.001 0.000 0.314 58 I C 0.070 176.201 176.117 0.022 0.000 1.126 58 I CA -0.667 60.647 61.300 0.023 0.000 0.973 58 I CB 2.570 40.584 38.000 0.024 0.000 1.252 58 I HN 0.652 nan 8.210 nan 0.000 0.463 59 T N -1.424 113.140 114.554 0.017 0.000 2.927 59 T HA 0.323 4.673 4.350 -0.001 0.000 0.281 59 T C 0.758 175.469 174.700 0.019 0.000 0.998 59 T CA -0.575 61.535 62.100 0.015 0.000 1.019 59 T CB 1.898 70.772 68.868 0.011 0.000 1.061 59 T HN 0.910 nan 8.240 nan 0.000 0.518 60 K N 0.392 120.801 120.400 0.015 0.000 2.074 60 K HA -0.222 4.097 4.320 -0.001 0.000 0.209 60 K C 1.360 177.974 176.600 0.025 0.000 1.048 60 K CA 2.244 58.541 56.287 0.016 0.000 0.926 60 K CB -0.452 32.053 32.500 0.008 0.000 0.713 60 K HN 0.665 nan 8.250 nan 0.000 0.444 61 D N 0.444 120.856 120.400 0.020 0.000 2.123 61 D HA -0.143 4.497 4.640 -0.001 0.000 0.196 61 D C 1.726 178.044 176.300 0.030 0.000 0.992 61 D CA 1.312 55.325 54.000 0.022 0.000 0.833 61 D CB 0.001 40.809 40.800 0.013 0.000 0.954 61 D HN 0.360 nan 8.370 nan 0.000 0.455 62 E N 0.007 120.221 120.200 0.023 0.000 2.106 62 E HA -0.117 4.233 4.350 -0.001 0.000 0.192 62 E C 2.082 178.701 176.600 0.033 0.000 0.984 62 E CA 0.875 57.287 56.400 0.020 0.000 0.806 62 E CB -0.054 29.652 29.700 0.011 0.000 0.750 62 E HN 0.231 nan 8.360 nan 0.000 0.458 63 A N 1.268 124.115 122.820 0.045 0.000 1.902 63 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 63 A C 1.888 179.549 177.584 0.129 0.000 1.181 63 A CA 1.541 53.619 52.037 0.069 0.000 0.623 63 A CB -0.421 18.611 19.000 0.053 0.000 0.818 63 A HN 0.138 nan 8.150 nan 0.000 0.443 64 E N -0.521 119.753 120.200 0.125 0.000 2.153 64 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 64 E C 2.029 178.752 176.600 0.205 0.000 0.988 64 E CA 1.475 57.994 56.400 0.198 0.000 0.811 64 E CB -0.069 29.715 29.700 0.140 0.000 0.746 64 E HN 0.686 nan 8.360 nan 0.000 0.466 65 K N 0.620 121.095 120.400 0.125 0.000 2.007 65 K HA -0.065 4.254 4.320 -0.001 0.000 0.206 65 K C 2.012 178.682 176.600 0.116 0.000 1.047 65 K CA 0.711 57.056 56.287 0.097 0.000 0.937 65 K CB -0.004 32.524 32.500 0.046 0.000 0.718 65 K HN 0.063 nan 8.250 nan 0.000 0.438 66 L N 0.550 121.826 121.223 0.089 0.000 2.079 66 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 66 L C 2.437 179.464 176.870 0.263 0.000 1.081 66 L CA 0.972 55.844 54.840 0.054 0.000 0.752 66 L CB -0.493 41.506 42.059 -0.099 0.000 0.896 66 L HN 0.245 nan 8.230 nan 0.000 0.433 67 F N 1.456 121.503 119.950 0.162 0.000 2.075 67 F HA -0.218 4.309 4.527 -0.000 0.000 0.297 67 F C 2.495 178.475 175.800 0.300 0.000 1.113 67 F CA 1.500 59.660 58.000 0.266 0.000 1.218 67 F CB -0.651 38.494 39.000 0.243 0.000 0.984 67 F HN 0.117 nan 8.300 nan 0.000 0.472 68 N N 0.501 119.362 118.700 0.268 0.000 2.094 68 N HA -0.231 4.509 4.740 -0.001 0.000 0.191 68 N C 1.876 177.465 175.510 0.132 0.000 1.023 68 N CA 1.722 54.878 53.050 0.176 0.000 0.857 68 N CB -0.511 38.035 38.487 0.098 0.000 1.013 68 N HN 0.543 nan 8.380 nan 0.000 0.426 69 Q N 0.410 120.289 119.800 0.132 0.000 2.050 69 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 69 Q C 1.265 177.333 176.000 0.112 0.000 0.980 69 Q CA 1.139 57.004 55.803 0.102 0.000 0.840 69 Q CB 0.006 28.801 28.738 0.094 0.000 0.898 69 Q HN 0.322 nan 8.270 nan 0.000 0.424 70 D N -0.175 120.336 120.400 0.186 0.000 2.123 70 D HA -0.135 4.505 4.640 -0.001 0.000 0.196 70 D C 1.940 178.349 176.300 0.182 0.000 0.992 70 D CA 0.970 55.091 54.000 0.200 0.000 0.833 70 D CB -0.146 40.848 40.800 0.323 0.000 0.954 70 D HN 0.069 nan 8.370 nan 0.000 0.455 71 V N 0.889 120.848 119.914 0.076 0.000 2.358 71 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 71 V C 2.113 178.167 176.094 -0.066 0.000 1.047 71 V CA 1.862 64.082 62.300 -0.133 0.000 1.035 71 V CB -0.476 30.913 31.823 -0.723 0.000 0.658 71 V HN 0.091 nan 8.190 nan 0.000 0.452 72 D N 0.104 120.499 120.400 -0.008 0.000 2.117 72 D HA -0.131 4.509 4.640 -0.001 0.000 0.197 72 D C 2.125 178.419 176.300 -0.009 0.000 0.987 72 D CA 1.412 55.415 54.000 0.005 0.000 0.829 72 D CB -0.134 40.688 40.800 0.037 0.000 0.961 72 D HN 0.368 nan 8.370 nan 0.000 0.460 73 A N 0.491 123.313 122.820 0.004 0.000 1.902 73 A HA 0.026 4.346 4.320 -0.001 0.000 0.217 73 A C 2.355 179.918 177.584 -0.036 0.000 1.181 73 A CA 2.082 54.110 52.037 -0.014 0.000 0.623 73 A CB -1.122 17.872 19.000 -0.009 0.000 0.818 73 A HN 0.321 nan 8.150 nan 0.000 0.443 74 A N -0.357 122.450 122.820 -0.021 0.000 1.851 74 A HA -0.083 4.236 4.320 -0.001 0.000 0.216 74 A C 2.242 179.774 177.584 -0.087 0.000 1.195 74 A CA 2.085 54.105 52.037 -0.028 0.000 0.622 74 A CB -1.212 17.823 19.000 0.058 0.000 0.831 74 A HN 0.474 nan 8.150 nan 0.000 0.444 75 V N -0.118 119.734 119.914 -0.104 0.000 2.282 75 V HA -0.318 3.802 4.120 -0.001 0.000 0.249 75 V C 2.656 178.642 176.094 -0.179 0.000 1.057 75 V CA 2.471 64.663 62.300 -0.179 0.000 1.032 75 V CB -0.875 30.869 31.823 -0.132 0.000 0.645 75 V HN 0.530 nan 8.190 nan 0.000 0.447 76 R N -0.013 120.426 120.500 -0.102 0.000 2.115 76 R HA -0.072 4.267 4.340 -0.001 0.000 0.230 76 R C 2.396 178.646 176.300 -0.084 0.000 1.111 76 R CA 1.310 57.362 56.100 -0.079 0.000 0.976 76 R CB -0.644 29.631 30.300 -0.042 0.000 0.870 76 R HN 0.607 nan 8.270 nan 0.000 0.445 77 G N 0.364 109.113 108.800 -0.085 0.000 2.464 77 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.217 77 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.217 77 G C 1.371 176.213 174.900 -0.097 0.000 1.138 77 G CA 0.140 45.194 45.100 -0.077 0.000 0.793 77 G HN 0.133 nan 8.290 nan 0.000 0.539 78 I N 0.545 121.025 120.570 -0.149 0.000 2.142 78 I HA -0.162 4.008 4.170 -0.001 0.000 0.240 78 I C 2.611 178.631 176.117 -0.163 0.000 1.078 78 I CA 0.921 62.109 61.300 -0.186 0.000 1.343 78 I CB -0.138 37.637 38.000 -0.375 0.000 1.046 78 I HN 0.112 nan 8.210 nan 0.000 0.405 79 L N -0.086 121.019 121.223 -0.196 0.000 2.191 79 L HA -0.183 4.156 4.340 -0.001 0.000 0.212 79 L C 2.424 179.261 176.870 -0.056 0.000 1.103 79 L CA 1.295 56.067 54.840 -0.113 0.000 0.769 79 L CB -0.593 41.413 42.059 -0.088 0.000 0.908 79 L HN 0.179 nan 8.230 nan 0.000 0.438 80 R N -0.531 119.935 120.500 -0.057 0.000 2.276 80 R HA 0.044 4.384 4.340 -0.001 0.000 0.196 80 R C 0.731 177.015 176.300 -0.026 0.000 0.961 80 R CA -0.087 55.993 56.100 -0.033 0.000 1.024 80 R CB -0.120 30.161 30.300 -0.032 0.000 0.940 80 R HN 0.253 nan 8.270 nan 0.000 0.480 81 N N 0.903 119.585 118.700 -0.031 0.000 2.419 81 N HA 0.076 4.816 4.740 -0.001 0.000 0.264 81 N C 0.501 176.008 175.510 -0.006 0.000 1.031 81 N CA 0.081 53.120 53.050 -0.020 0.000 0.951 81 N CB 1.667 40.138 38.487 -0.028 0.000 1.101 81 N HN 0.027 nan 8.380 nan 0.000 0.488 82 A N 4.328 127.147 122.820 -0.001 0.000 2.076 82 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 82 A C 1.855 179.446 177.584 0.012 0.000 1.160 82 A CA 1.503 53.544 52.037 0.007 0.000 0.653 82 A CB -0.009 18.994 19.000 0.005 0.000 0.801 82 A HN 0.733 nan 8.150 nan 0.000 0.455 83 K N -0.871 119.536 120.400 0.011 0.000 2.242 83 K HA 0.310 4.629 4.320 -0.001 0.000 0.200 83 K C 1.621 178.236 176.600 0.024 0.000 1.050 83 K CA 0.439 56.736 56.287 0.017 0.000 0.981 83 K CB -0.065 32.445 32.500 0.015 0.000 0.795 83 K HN 0.443 nan 8.250 nan 0.000 0.477 84 L N 0.462 121.697 121.223 0.019 0.000 2.162 84 L HA 0.019 4.359 4.340 -0.001 0.000 0.205 84 L C 2.341 179.251 176.870 0.067 0.000 1.086 84 L CA 0.790 55.648 54.840 0.030 0.000 0.778 84 L CB -0.246 41.811 42.059 -0.003 0.000 0.928 84 L HN 0.103 nan 8.230 nan 0.000 0.446 85 K N 0.696 121.126 120.400 0.049 0.000 2.044 85 K HA -0.191 4.129 4.320 -0.001 0.000 0.210 85 K C -0.522 176.152 176.600 0.124 0.000 1.049 85 K CA 1.817 58.154 56.287 0.084 0.000 0.927 85 K CB -0.774 31.753 32.500 0.046 0.000 0.713 85 K HN 0.173 nan 8.250 nan 0.000 0.443 86 P HA -0.118 nan 4.420 nan 0.000 0.217 86 P C 1.422 178.774 177.300 0.087 0.000 1.150 86 P CA 0.944 64.087 63.100 0.072 0.000 0.832 86 P CB 0.033 31.760 31.700 0.045 0.000 0.787 87 V N -1.044 118.930 119.914 0.100 0.000 2.270 87 V HA -0.270 3.849 4.120 -0.001 0.000 0.245 87 V C 2.404 178.589 176.094 0.153 0.000 1.043 87 V CA 1.778 64.145 62.300 0.111 0.000 1.014 87 V CB -1.573 30.308 31.823 0.098 0.000 0.645 87 V HN -0.007 nan 8.190 nan 0.000 0.447 88 Y N 1.608 121.946 120.300 0.063 0.000 2.114 88 Y HA -0.298 4.251 4.550 -0.002 0.000 0.282 88 Y C 2.350 178.287 175.900 0.062 0.000 1.165 88 Y CA 2.218 60.358 58.100 0.067 0.000 1.148 88 Y CB -0.410 38.077 38.460 0.046 0.000 0.972 88 Y HN 0.322 nan 8.280 nan 0.000 0.504 89 D N -0.984 119.494 120.400 0.131 0.000 2.178 89 D HA -0.150 4.489 4.640 -0.001 0.000 0.201 89 D C 2.425 178.726 176.300 0.003 0.000 0.980 89 D CA 1.537 55.564 54.000 0.045 0.000 0.842 89 D CB -0.408 40.444 40.800 0.087 0.000 0.948 89 D HN 0.500 nan 8.370 nan 0.000 0.472 90 S N -0.529 115.190 115.700 0.031 0.000 2.436 90 S HA 0.006 4.475 4.470 -0.001 0.000 0.228 90 S C 1.106 175.739 174.600 0.054 0.000 1.014 90 S CA -0.065 58.159 58.200 0.041 0.000 0.950 90 S CB -0.224 63.008 63.200 0.054 0.000 0.784 90 S HN 0.100 nan 8.310 nan 0.000 0.504 91 L N 3.123 124.366 121.223 0.033 0.000 2.453 91 L HA 0.279 4.619 4.340 -0.001 0.000 0.261 91 L C 0.696 177.545 176.870 -0.036 0.000 1.179 91 L CA -0.699 54.173 54.840 0.052 0.000 0.813 91 L CB 0.287 42.366 42.059 0.032 0.000 1.110 91 L HN 0.442 nan 8.230 nan 0.000 0.466 92 D N 1.071 121.455 120.400 -0.027 0.000 2.398 92 D HA 0.089 4.728 4.640 -0.001 0.000 0.247 92 D C 0.791 177.019 176.300 -0.120 0.000 1.227 92 D CA -0.085 53.873 54.000 -0.070 0.000 0.980 92 D CB 1.200 41.956 40.800 -0.073 0.000 1.106 92 D HN 0.565 nan 8.370 nan 0.000 0.493 93 A N 0.605 123.370 122.820 -0.092 0.000 1.917 93 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 93 A C 2.386 179.925 177.584 -0.074 0.000 1.182 93 A CA 1.914 53.911 52.037 -0.067 0.000 0.633 93 A CB -0.977 18.020 19.000 -0.006 0.000 0.819 93 A HN 0.442 nan 8.150 nan 0.000 0.448 94 V N -0.146 119.669 119.914 -0.165 0.000 2.270 94 V HA -0.264 3.856 4.120 -0.001 0.000 0.245 94 V C 2.577 178.416 176.094 -0.425 0.000 1.043 94 V CA 2.248 64.323 62.300 -0.376 0.000 1.014 94 V CB -0.861 30.571 31.823 -0.651 0.000 0.645 94 V HN 0.540 nan 8.190 nan 0.000 0.447 95 R N -0.263 120.026 120.500 -0.351 0.000 2.152 95 R HA -0.122 4.218 4.340 -0.001 0.000 0.232 95 R C 2.486 178.689 176.300 -0.161 0.000 1.117 95 R CA 1.196 57.123 56.100 -0.289 0.000 0.981 95 R CB -0.358 29.848 30.300 -0.156 0.000 0.870 95 R HN 0.483 nan 8.270 nan 0.000 0.451 96 R N -0.037 120.385 120.500 -0.130 0.000 2.105 96 R HA -0.135 4.204 4.340 -0.001 0.000 0.239 96 R C 2.367 178.694 176.300 0.045 0.000 1.135 96 R CA 1.630 57.690 56.100 -0.068 0.000 0.967 96 R CB -0.469 29.682 30.300 -0.249 0.000 0.861 96 R HN 0.285 nan 8.270 nan 0.000 0.442 97 C N 0.015 119.306 119.300 -0.014 0.000 2.413 97 C HA -0.114 4.345 4.460 -0.001 0.000 0.277 97 C C 2.904 177.848 174.990 -0.077 0.000 1.265 97 C CA 0.761 59.796 59.018 0.028 0.000 1.752 97 C CB -1.068 26.819 27.740 0.245 0.000 1.998 97 C HN 0.589 nan 8.230 nan 0.000 0.489 98 A N -0.018 122.636 122.820 -0.277 0.000 1.930 98 A HA -0.101 4.219 4.320 -0.001 0.000 0.217 98 A C 2.046 179.479 177.584 -0.251 0.000 1.175 98 A CA 1.523 53.274 52.037 -0.476 0.000 0.627 98 A CB -0.541 17.712 19.000 -1.246 0.000 0.815 98 A HN 0.521 nan 8.150 nan 0.000 0.443 99 L N -0.324 120.886 121.223 -0.021 0.000 2.156 99 L HA 0.012 4.352 4.340 -0.001 0.000 0.208 99 L C 2.123 179.053 176.870 0.100 0.000 1.095 99 L CA 1.317 56.290 54.840 0.222 0.000 0.770 99 L CB -0.266 42.012 42.059 0.365 0.000 0.914 99 L HN 0.413 nan 8.230 nan 0.000 0.439 100 I N -0.304 120.317 120.570 0.084 0.000 2.226 100 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 100 I C 2.324 178.460 176.117 0.032 0.000 1.100 100 I CA 1.254 62.575 61.300 0.035 0.000 1.374 100 I CB -0.542 37.465 38.000 0.011 0.000 1.057 100 I HN 0.426 nan 8.210 nan 0.000 0.413 101 N N 1.392 120.097 118.700 0.009 0.000 2.069 101 N HA -0.198 4.542 4.740 -0.001 0.000 0.191 101 N C 1.942 177.508 175.510 0.093 0.000 1.031 101 N CA 1.784 54.859 53.050 0.042 0.000 0.852 101 N CB -0.103 38.407 38.487 0.040 0.000 1.018 101 N HN 0.279 nan 8.380 nan 0.000 0.423 102 M N -0.134 119.475 119.600 0.015 0.000 2.159 102 M HA -0.119 4.360 4.480 -0.001 0.000 0.263 102 M C 2.187 178.417 176.300 -0.116 0.000 1.063 102 M CA 0.953 56.172 55.300 -0.134 0.000 1.110 102 M CB -0.111 32.289 32.600 -0.334 0.000 1.374 102 M HN -0.055 nan 8.290 nan 0.000 0.411 103 V N -0.011 119.873 119.914 -0.050 0.000 2.295 103 V HA -0.280 3.840 4.120 -0.001 0.000 0.246 103 V C 2.118 178.228 176.094 0.027 0.000 1.049 103 V CA 1.948 64.225 62.300 -0.039 0.000 1.024 103 V CB -0.792 31.007 31.823 -0.040 0.000 0.648 103 V HN 0.373 nan 8.190 nan 0.000 0.447 104 F N 0.531 120.450 119.950 -0.052 0.000 2.095 104 F HA -0.266 4.260 4.527 -0.001 0.000 0.298 104 F C 2.619 178.425 175.800 0.009 0.000 1.104 104 F CA 2.466 60.458 58.000 -0.014 0.000 1.232 104 F CB -0.209 38.801 39.000 0.016 0.000 0.987 104 F HN 0.115 nan 8.300 nan 0.000 0.475 105 Q N -0.030 119.939 119.800 0.282 0.000 2.049 105 Q HA -0.180 4.160 4.340 -0.001 0.000 0.198 105 Q C 1.947 177.982 176.000 0.058 0.000 0.971 105 Q CA 2.028 57.955 55.803 0.207 0.000 0.833 105 Q CB -0.080 28.806 28.738 0.248 0.000 0.896 105 Q HN 0.621 nan 8.270 nan 0.000 0.434 106 M N -2.289 117.299 119.600 -0.020 0.000 2.333 106 M HA 0.396 4.875 4.480 -0.001 0.000 0.257 106 M C 0.504 176.763 176.300 -0.068 0.000 1.078 106 M CA 0.447 55.717 55.300 -0.051 0.000 1.005 106 M CB 1.165 33.706 32.600 -0.098 0.000 1.444 106 M HN 0.101 nan 8.290 nan 0.000 0.496 107 G N 2.153 110.903 108.800 -0.083 0.000 2.731 107 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.686 107 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.686 107 G C 0.006 174.857 174.900 -0.081 0.000 1.395 107 G CA 0.117 45.167 45.100 -0.084 0.000 0.870 107 G HN 0.598 nan 8.290 nan 0.000 0.591 108 E N -0.281 119.876 120.200 -0.072 0.000 2.070 108 E HA -0.187 4.162 4.350 -0.001 0.000 0.197 108 E C 2.533 179.105 176.600 -0.047 0.000 1.004 108 E CA 2.260 58.622 56.400 -0.063 0.000 0.805 108 E CB -0.221 29.445 29.700 -0.056 0.000 0.744 108 E HN 0.650 nan 8.360 nan 0.000 0.451 109 T N -0.112 114.422 114.554 -0.035 0.000 2.674 109 T HA -0.136 4.213 4.350 -0.001 0.000 0.265 109 T C 1.710 176.415 174.700 0.008 0.000 1.039 109 T CA 1.307 63.399 62.100 -0.012 0.000 1.150 109 T CB -0.794 68.068 68.868 -0.009 0.000 0.864 109 T HN 0.443 nan 8.240 nan 0.000 0.427 110 G N 1.210 110.010 108.800 0.001 0.000 2.491 110 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.218 110 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.218 110 G C 1.716 176.641 174.900 0.041 0.000 1.180 110 G CA 1.193 46.318 45.100 0.040 0.000 0.774 110 G HN 0.445 nan 8.290 nan 0.000 0.562 111 V N 1.632 121.477 119.914 -0.115 0.000 2.343 111 V HA -0.110 4.010 4.120 -0.001 0.000 0.247 111 V C 3.331 179.398 176.094 -0.045 0.000 1.051 111 V CA 1.903 64.051 62.300 -0.254 0.000 1.036 111 V CB -0.946 30.701 31.823 -0.293 0.000 0.654 111 V HN 0.494 nan 8.190 nan 0.000 0.451 112 A N 0.682 123.501 122.820 -0.003 0.000 2.076 112 A HA -0.129 4.191 4.320 -0.001 0.000 0.220 112 A C 2.358 179.997 177.584 0.093 0.000 1.160 112 A CA 1.797 53.854 52.037 0.034 0.000 0.653 112 A CB -1.071 17.939 19.000 0.017 0.000 0.801 112 A HN 0.559 nan 8.150 nan 0.000 0.455 113 G N -1.274 107.616 108.800 0.151 0.000 2.432 113 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.219 113 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.219 113 G C 0.587 175.606 174.900 0.199 0.000 1.135 113 G CA 0.364 45.565 45.100 0.169 0.000 0.767 113 G HN 0.405 nan 8.290 nan 0.000 0.550 114 F N 2.512 122.446 119.950 -0.026 0.000 2.727 114 F HA 0.203 4.729 4.527 -0.002 0.000 0.349 114 F C 2.098 177.881 175.800 -0.028 0.000 1.172 114 F CA -0.368 57.618 58.000 -0.024 0.000 1.355 114 F CB -0.967 38.005 39.000 -0.047 0.000 1.546 114 F HN -0.066 nan 8.300 nan 0.000 0.596 115 T N -0.086 114.526 114.554 0.096 0.000 2.592 115 T HA -0.292 4.057 4.350 -0.001 0.000 0.267 115 T C 2.073 176.789 174.700 0.028 0.000 1.060 115 T CA 2.056 64.184 62.100 0.047 0.000 1.167 115 T CB -0.105 68.775 68.868 0.019 0.000 0.863 115 T HN 0.384 nan 8.240 nan 0.000 0.431 116 N N 1.028 119.735 118.700 0.011 0.000 2.084 116 N HA -0.052 4.687 4.740 -0.001 0.000 0.190 116 N C 2.212 177.725 175.510 0.005 0.000 1.030 116 N CA 1.372 54.421 53.050 -0.003 0.000 0.849 116 N CB -0.582 37.894 38.487 -0.019 0.000 1.012 116 N HN 0.353 nan 8.380 nan 0.000 0.423 117 S N 1.645 117.368 115.700 0.039 0.000 2.382 117 S HA 0.012 4.482 4.470 -0.001 0.000 0.228 117 S C 2.231 176.824 174.600 -0.011 0.000 1.027 117 S CA 0.604 58.826 58.200 0.037 0.000 0.991 117 S CB -0.353 62.920 63.200 0.123 0.000 0.823 117 S HN 0.234 nan 8.310 nan 0.000 0.469 118 L N 1.109 122.342 121.223 0.017 0.000 2.046 118 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 118 L C 2.830 179.687 176.870 -0.021 0.000 1.077 118 L CA 1.400 56.234 54.840 -0.010 0.000 0.747 118 L CB -0.460 41.611 42.059 0.020 0.000 0.896 118 L HN 0.267 nan 8.230 nan 0.000 0.432 119 R N 0.182 120.671 120.500 -0.018 0.000 2.081 119 R HA -0.158 4.182 4.340 -0.001 0.000 0.235 119 R C 2.316 178.578 176.300 -0.063 0.000 1.131 119 R CA 1.460 57.540 56.100 -0.033 0.000 0.960 119 R CB -0.117 30.167 30.300 -0.026 0.000 0.856 119 R HN 0.289 nan 8.270 nan 0.000 0.436 120 M N 0.250 119.810 119.600 -0.067 0.000 2.175 120 M HA -0.134 4.346 4.480 -0.001 0.000 0.264 120 M C 2.130 178.341 176.300 -0.148 0.000 1.063 120 M CA 1.397 56.636 55.300 -0.102 0.000 1.119 120 M CB -0.034 32.525 32.600 -0.068 0.000 1.377 120 M HN 0.187 nan 8.290 nan 0.000 0.415 121 L N -0.514 120.653 121.223 -0.094 0.000 2.027 121 L HA -0.218 4.122 4.340 -0.001 0.000 0.206 121 L C 2.588 179.413 176.870 -0.074 0.000 1.074 121 L CA 1.356 56.175 54.840 -0.036 0.000 0.745 121 L CB -0.659 41.379 42.059 -0.035 0.000 0.898 121 L HN 0.361 nan 8.230 nan 0.000 0.433 122 Q N 0.025 119.794 119.800 -0.053 0.000 2.181 122 Q HA -0.252 4.088 4.340 -0.001 0.000 0.205 122 Q C 1.953 177.881 176.000 -0.120 0.000 0.980 122 Q CA 1.502 57.279 55.803 -0.043 0.000 0.862 122 Q CB 0.095 28.818 28.738 -0.024 0.000 0.905 122 Q HN 0.526 nan 8.270 nan 0.000 0.429 123 Q N -0.329 119.363 119.800 -0.180 0.000 2.403 123 Q HA 0.025 4.364 4.340 -0.001 0.000 0.203 123 Q C -0.446 175.330 176.000 -0.373 0.000 0.932 123 Q CA 0.195 55.871 55.803 -0.212 0.000 0.945 123 Q CB 0.501 29.137 28.738 -0.170 0.000 1.045 123 Q HN 0.224 nan 8.270 nan 0.000 0.511 124 K N 0.049 120.073 120.400 -0.626 0.000 3.129 124 K HA -0.198 4.122 4.320 -0.001 0.000 0.273 124 K C -0.609 175.199 176.600 -1.320 0.000 1.123 124 K CA 0.560 56.033 56.287 -1.356 0.000 0.800 124 K CB -1.433 30.534 32.500 -0.888 0.000 1.238 124 K HN 0.221 nan 8.250 nan 0.000 0.492 125 R N 0.534 120.582 120.500 -0.753 0.000 2.870 125 R HA 0.107 4.447 4.340 -0.001 0.000 0.254 125 R C 0.820 176.971 176.300 -0.249 0.000 1.392 125 R CA -0.289 55.546 56.100 -0.442 0.000 1.322 125 R CB -0.214 29.943 30.300 -0.239 0.000 1.205 125 R HN 0.269 nan 8.270 nan 0.000 0.597 126 W N 0.985 122.287 121.300 0.003 0.000 2.333 126 W HA -0.213 4.447 4.660 0.001 0.000 0.316 126 W C 1.267 177.798 176.519 0.021 0.000 1.215 126 W CA 0.579 57.935 57.345 0.018 0.000 1.278 126 W CB -0.130 29.351 29.460 0.035 0.000 1.154 126 W HN 0.413 nan 8.180 nan 0.000 0.486 127 D N 0.267 120.795 120.400 0.214 0.000 2.104 127 D HA -0.180 4.459 4.640 -0.001 0.000 0.194 127 D C 1.840 178.187 176.300 0.079 0.000 0.994 127 D CA 1.815 55.891 54.000 0.127 0.000 0.830 127 D CB -0.474 40.378 40.800 0.087 0.000 0.959 127 D HN 0.270 nan 8.370 nan 0.000 0.452 128 E N 0.422 120.647 120.200 0.042 0.000 2.031 128 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 128 E C 2.180 178.796 176.600 0.027 0.000 0.994 128 E CA 1.064 57.472 56.400 0.014 0.000 0.800 128 E CB -0.189 29.498 29.700 -0.022 0.000 0.752 128 E HN 0.234 nan 8.360 nan 0.000 0.447 129 A N 1.666 124.510 122.820 0.039 0.000 1.903 129 A HA -0.256 4.064 4.320 -0.001 0.000 0.219 129 A C 2.435 180.069 177.584 0.084 0.000 1.191 129 A CA 2.189 54.254 52.037 0.046 0.000 0.638 129 A CB -0.906 18.129 19.000 0.057 0.000 0.823 129 A HN 0.323 nan 8.150 nan 0.000 0.451 130 A N -0.951 121.944 122.820 0.126 0.000 1.933 130 A HA 0.020 4.339 4.320 -0.001 0.000 0.218 130 A C 2.240 179.863 177.584 0.066 0.000 1.175 130 A CA 1.780 53.899 52.037 0.138 0.000 0.628 130 A CB -0.855 18.235 19.000 0.150 0.000 0.814 130 A HN 0.424 nan 8.150 nan 0.000 0.444 131 V N 0.987 120.921 119.914 0.034 0.000 2.358 131 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 131 V C 2.488 178.566 176.094 -0.026 0.000 1.047 131 V CA 2.066 64.356 62.300 -0.016 0.000 1.035 131 V CB -0.850 30.964 31.823 -0.014 0.000 0.658 131 V HN 0.746 nan 8.190 nan 0.000 0.452 132 N N 0.192 118.897 118.700 0.008 0.000 2.142 132 N HA -0.112 4.628 4.740 -0.001 0.000 0.186 132 N C 1.926 177.471 175.510 0.059 0.000 1.023 132 N CA 1.293 54.349 53.050 0.011 0.000 0.852 132 N CB -0.046 38.448 38.487 0.013 0.000 0.998 132 N HN 0.410 nan 8.380 nan 0.000 0.424 133 L N 0.981 122.292 121.223 0.148 0.000 2.079 133 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 133 L C 2.509 179.565 176.870 0.311 0.000 1.081 133 L CA 1.231 56.286 54.840 0.359 0.000 0.752 133 L CB -0.379 41.962 42.059 0.470 0.000 0.896 133 L HN 0.184 nan 8.230 nan 0.000 0.433 134 A N -0.444 122.387 122.820 0.018 0.000 2.121 134 A HA -0.131 4.189 4.320 -0.001 0.000 0.218 134 A C 1.305 178.726 177.584 -0.272 0.000 1.154 134 A CA 0.900 52.698 52.037 -0.398 0.000 0.679 134 A CB -0.298 18.215 19.000 -0.812 0.000 0.795 134 A HN 0.300 nan 8.150 nan 0.000 0.458 135 K N 1.656 122.003 120.400 -0.087 0.000 2.502 135 K HA 0.258 4.577 4.320 -0.001 0.000 0.244 135 K C -0.558 176.038 176.600 -0.006 0.000 1.249 135 K CA 0.254 56.512 56.287 -0.049 0.000 1.193 135 K CB -0.115 32.351 32.500 -0.057 0.000 1.674 135 K HN 0.476 nan 8.250 nan 0.000 0.302 136 S N -1.056 114.699 115.700 0.092 0.000 2.550 136 S HA 0.282 4.752 4.470 -0.001 0.000 0.270 136 S C 0.546 175.281 174.600 0.225 0.000 1.145 136 S CA -1.144 57.135 58.200 0.132 0.000 0.852 136 S CB 2.047 65.387 63.200 0.233 0.000 1.119 136 S HN 0.469 nan 8.310 nan 0.000 0.465 137 R N -0.087 120.531 120.500 0.196 0.000 2.091 137 R HA -0.136 4.204 4.340 -0.001 0.000 0.238 137 R C 1.863 178.330 176.300 0.278 0.000 1.136 137 R CA 2.216 58.434 56.100 0.198 0.000 0.959 137 R CB -0.489 29.918 30.300 0.180 0.000 0.856 137 R HN 0.809 nan 8.270 nan 0.000 0.437 138 W N 0.619 122.047 121.300 0.213 0.000 2.301 138 W HA -0.335 4.326 4.660 0.001 0.000 0.325 138 W C 1.915 178.562 176.519 0.212 0.000 1.250 138 W CA 2.075 59.566 57.345 0.243 0.000 1.261 138 W CB -1.147 28.547 29.460 0.391 0.000 1.157 138 W HN 0.198 nan 8.180 nan 0.000 0.473 139 Y N 1.601 121.868 120.300 -0.055 0.000 2.165 139 Y HA -0.291 4.259 4.550 -0.001 0.000 0.286 139 Y C 2.183 177.986 175.900 -0.161 0.000 1.155 139 Y CA 2.804 60.725 58.100 -0.299 0.000 1.164 139 Y CB -0.973 37.414 38.460 -0.122 0.000 0.978 139 Y HN 0.064 nan 8.280 nan 0.000 0.513 140 N N -0.762 117.994 118.700 0.093 0.000 2.309 140 N HA -0.154 4.585 4.740 -0.001 0.000 0.182 140 N C 1.579 177.054 175.510 -0.058 0.000 1.018 140 N CA 1.095 54.158 53.050 0.023 0.000 0.876 140 N CB -0.041 38.506 38.487 0.099 0.000 0.972 140 N HN 0.329 nan 8.380 nan 0.000 0.434 141 Q N -0.552 119.226 119.800 -0.037 0.000 2.204 141 Q HA 0.093 4.433 4.340 -0.001 0.000 0.198 141 Q C 0.423 176.372 176.000 -0.084 0.000 0.946 141 Q CA 1.004 56.791 55.803 -0.026 0.000 0.859 141 Q CB 0.134 28.903 28.738 0.051 0.000 0.946 141 Q HN 0.411 nan 8.270 nan 0.000 0.474 142 T N -1.893 112.560 114.554 -0.168 0.000 3.504 142 T HA 0.289 4.638 4.350 -0.001 0.000 0.286 142 T C -2.224 172.247 174.700 -0.382 0.000 1.530 142 T CA -1.489 60.495 62.100 -0.195 0.000 1.652 142 T CB 1.375 70.193 68.868 -0.083 0.000 0.895 142 T HN -0.076 nan 8.240 nan 0.000 0.674 143 P HA -0.102 nan 4.420 nan 0.000 0.216 143 P C 1.204 178.217 177.300 -0.478 0.000 1.153 143 P CA 1.094 63.783 63.100 -0.686 0.000 0.848 143 P CB 0.214 31.540 31.700 -0.624 0.000 0.787 144 N N 0.122 118.653 118.700 -0.282 0.000 2.104 144 N HA -0.169 4.571 4.740 -0.001 0.000 0.190 144 N C 2.057 177.459 175.510 -0.180 0.000 1.024 144 N CA 1.131 54.064 53.050 -0.196 0.000 0.853 144 N CB -0.808 37.598 38.487 -0.135 0.000 1.008 144 N HN 0.265 nan 8.380 nan 0.000 0.424 145 R N 0.818 121.221 120.500 -0.163 0.000 2.062 145 R HA 0.053 4.393 4.340 -0.001 0.000 0.229 145 R C 2.054 178.292 176.300 -0.104 0.000 1.128 145 R CA 1.260 57.313 56.100 -0.079 0.000 0.960 145 R CB -0.250 30.057 30.300 0.012 0.000 0.855 145 R HN 0.141 nan 8.270 nan 0.000 0.432 146 A N 1.495 124.087 122.820 -0.379 0.000 1.908 146 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 146 A C 1.999 179.469 177.584 -0.191 0.000 1.181 146 A CA 1.770 53.412 52.037 -0.659 0.000 0.627 146 A CB -0.381 17.852 19.000 -1.278 0.000 0.818 146 A HN 0.398 nan 8.150 nan 0.000 0.445 147 K N -0.726 119.576 120.400 -0.164 0.000 2.097 147 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 147 K C 2.321 178.916 176.600 -0.009 0.000 1.049 147 K CA 1.409 57.690 56.287 -0.010 0.000 0.933 147 K CB -0.182 32.295 32.500 -0.040 0.000 0.717 147 K HN 0.404 nan 8.250 nan 0.000 0.442 148 R N 0.406 120.861 120.500 -0.075 0.000 2.073 148 R HA -0.092 4.248 4.340 -0.001 0.000 0.234 148 R C 2.318 178.641 176.300 0.038 0.000 1.134 148 R CA 1.259 57.274 56.100 -0.141 0.000 0.952 148 R CB -0.385 29.680 30.300 -0.393 0.000 0.850 148 R HN 0.014 nan 8.270 nan 0.000 0.433 149 V N 1.288 121.304 119.914 0.170 0.000 2.358 149 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 149 V C 2.235 178.456 176.094 0.212 0.000 1.047 149 V CA 1.590 64.025 62.300 0.225 0.000 1.035 149 V CB -0.327 31.753 31.823 0.428 0.000 0.658 149 V HN 0.267 nan 8.190 nan 0.000 0.452 150 I N -0.069 120.695 120.570 0.324 0.000 2.226 150 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 150 I C 2.500 178.758 176.117 0.234 0.000 1.100 150 I CA 1.854 63.381 61.300 0.378 0.000 1.374 150 I CB -0.602 37.593 38.000 0.325 0.000 1.057 150 I HN 0.279 nan 8.210 nan 0.000 0.413 151 T N -0.096 114.533 114.554 0.124 0.000 2.915 151 T HA -0.132 4.217 4.350 -0.001 0.000 0.269 151 T C 1.874 176.574 174.700 0.000 0.000 1.071 151 T CA 1.763 63.897 62.100 0.057 0.000 1.132 151 T CB -0.233 68.644 68.868 0.016 0.000 0.878 151 T HN 0.388 nan 8.240 nan 0.000 0.479 152 T N 1.633 116.171 114.554 -0.028 0.000 2.708 152 T HA -0.028 4.321 4.350 -0.001 0.000 0.266 152 T C 1.528 176.083 174.700 -0.243 0.000 1.037 152 T CA 0.968 62.955 62.100 -0.189 0.000 1.146 152 T CB -0.442 68.282 68.868 -0.240 0.000 0.865 152 T HN 0.264 nan 8.240 nan 0.000 0.435 153 F N 1.422 121.313 119.950 -0.098 0.000 2.134 153 F HA 0.052 4.579 4.527 0.000 0.000 0.299 153 F C 2.567 178.214 175.800 -0.255 0.000 1.097 153 F CA 0.629 58.538 58.000 -0.152 0.000 1.264 153 F CB -0.496 38.532 39.000 0.047 0.000 1.001 153 F HN -0.013 nan 8.300 nan 0.000 0.479 154 R N -0.124 120.443 120.500 0.112 0.000 2.082 154 R HA -0.191 4.149 4.340 -0.001 0.000 0.234 154 R C 2.253 178.485 176.300 -0.113 0.000 1.136 154 R CA 2.482 58.624 56.100 0.070 0.000 0.935 154 R CB -0.668 29.698 30.300 0.110 0.000 0.842 154 R HN 0.418 nan 8.270 nan 0.000 0.430 155 T N -4.047 110.417 114.554 -0.151 0.000 3.051 155 T HA 0.156 4.505 4.350 -0.001 0.000 0.255 155 T C 1.261 175.785 174.700 -0.294 0.000 1.085 155 T CA 0.644 62.637 62.100 -0.179 0.000 1.109 155 T CB 0.585 69.390 68.868 -0.106 0.000 0.921 155 T HN 0.478 nan 8.240 nan 0.000 0.488 156 G N 1.797 110.355 108.800 -0.402 0.000 2.179 156 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.257 156 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.257 156 G C 0.228 174.880 174.900 -0.413 0.000 1.010 156 G CA 0.821 45.647 45.100 -0.458 0.000 0.736 156 G HN 1.259 nan 8.290 nan 0.000 0.513 157 T N -4.738 109.584 114.554 -0.387 0.000 2.888 157 T HA 0.587 4.936 4.350 -0.001 0.000 0.288 157 T C 0.440 174.872 174.700 -0.447 0.000 1.063 157 T CA -0.507 61.383 62.100 -0.351 0.000 1.010 157 T CB 1.353 70.142 68.868 -0.132 0.000 1.214 157 T HN 0.279 nan 8.240 nan 0.000 0.533 158 W N 0.256 121.564 121.300 0.014 0.000 3.388 158 W HA 0.239 4.899 4.660 -0.000 0.000 0.324 158 W C 0.986 177.568 176.519 0.105 0.000 1.250 158 W CA -0.543 56.848 57.345 0.077 0.000 1.809 158 W CB 0.004 29.492 29.460 0.047 0.000 1.083 158 W HN 0.740 nan 8.180 nan 0.000 0.685 159 D N 1.007 121.522 120.400 0.191 0.000 2.149 159 D HA -0.248 4.392 4.640 -0.001 0.000 0.194 159 D C 2.228 178.595 176.300 0.112 0.000 1.001 159 D CA 1.938 56.018 54.000 0.133 0.000 0.849 159 D CB -0.634 40.199 40.800 0.054 0.000 0.939 159 D HN 0.178 nan 8.370 nan 0.000 0.449 160 A N -0.664 122.201 122.820 0.075 0.000 2.172 160 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 160 A C 1.207 178.665 177.584 -0.211 0.000 1.154 160 A CA 0.777 52.760 52.037 -0.090 0.000 0.701 160 A CB -0.605 18.283 19.000 -0.188 0.000 0.789 160 A HN 0.306 nan 8.150 nan 0.000 0.465 161 Y N -0.355 120.026 120.300 0.135 0.000 2.507 161 Y HA 0.256 4.805 4.550 -0.001 0.000 0.254 161 Y C 0.752 176.695 175.900 0.073 0.000 1.171 161 Y CA -0.011 58.160 58.100 0.119 0.000 1.238 161 Y CB 0.297 38.862 38.460 0.176 0.000 1.148 161 Y HN 0.171 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.500 120.400 0.167 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.350 56.287 0.105 0.000 0.838 162 K CB 0.000 32.563 32.500 0.105 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543