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 1l92_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAII 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 0.000 175.733 176.300 -0.944 0.000 1.140 1 M CA 0.000 54.781 55.300 -0.865 0.000 0.988 1 M CB 0.000 31.749 32.600 -1.419 0.000 1.302 2 N N 1.807 120.046 118.700 -0.767 0.000 3.039 2 N HA 0.489 5.228 4.740 -0.001 0.000 0.257 2 N C -0.080 175.255 175.510 -0.291 0.000 1.497 2 N CA -0.665 52.151 53.050 -0.390 0.000 0.861 2 N CB 0.318 38.749 38.487 -0.093 0.000 1.479 2 N HN 0.619 nan 8.380 nan 0.000 0.547 3 I N -0.224 120.298 120.570 -0.080 0.000 2.194 3 I HA -0.100 4.070 4.170 -0.001 0.000 0.246 3 I C 1.231 177.208 176.117 -0.234 0.000 1.093 3 I CA 1.548 62.755 61.300 -0.155 0.000 1.355 3 I CB -0.500 37.376 38.000 -0.206 0.000 1.046 3 I HN 0.608 nan 8.210 nan 0.000 0.413 4 F N 0.948 120.810 119.950 -0.148 0.000 2.075 4 F HA -0.202 4.325 4.527 -0.001 0.000 0.297 4 F C 2.547 178.376 175.800 0.048 0.000 1.113 4 F CA 2.032 59.986 58.000 -0.078 0.000 1.218 4 F CB -0.781 38.151 39.000 -0.114 0.000 0.984 4 F HN 0.122 nan 8.300 nan 0.000 0.472 5 E N -0.289 119.970 120.200 0.099 0.000 2.150 5 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 5 E C 2.200 178.739 176.600 -0.101 0.000 0.985 5 E CA 1.090 57.481 56.400 -0.015 0.000 0.814 5 E CB -0.250 29.368 29.700 -0.137 0.000 0.752 5 E HN 0.430 nan 8.360 nan 0.000 0.466 6 M N 0.660 120.120 119.600 -0.233 0.000 2.067 6 M HA -0.179 4.300 4.480 -0.001 0.000 0.260 6 M C 2.130 178.335 176.300 -0.157 0.000 1.069 6 M CA 1.516 56.584 55.300 -0.386 0.000 1.117 6 M CB -0.000 32.332 32.600 -0.447 0.000 1.334 6 M HN 0.133 nan 8.290 nan 0.000 0.407 7 L N -0.270 120.896 121.223 -0.096 0.000 2.141 7 L HA -0.198 4.142 4.340 -0.001 0.000 0.209 7 L C 2.599 179.434 176.870 -0.060 0.000 1.094 7 L CA 1.131 55.921 54.840 -0.083 0.000 0.763 7 L CB -0.555 41.395 42.059 -0.182 0.000 0.908 7 L HN 0.350 nan 8.230 nan 0.000 0.437 8 R N 0.654 121.152 120.500 -0.003 0.000 2.115 8 R HA -0.125 4.214 4.340 -0.001 0.000 0.230 8 R C 1.996 178.275 176.300 -0.036 0.000 1.111 8 R CA 1.453 57.497 56.100 -0.094 0.000 0.976 8 R CB -0.336 29.954 30.300 -0.016 0.000 0.870 8 R HN 0.286 nan 8.270 nan 0.000 0.445 9 I N 0.262 120.847 120.570 0.026 0.000 2.333 9 I HA -0.181 3.988 4.170 -0.001 0.000 0.246 9 I C 1.318 177.494 176.117 0.099 0.000 1.106 9 I CA 1.230 62.578 61.300 0.081 0.000 1.411 9 I CB -0.173 37.939 38.000 0.187 0.000 1.082 9 I HN 0.177 nan 8.210 nan 0.000 0.420 10 D N 0.416 120.895 120.400 0.132 0.000 2.183 10 D HA -0.116 4.523 4.640 -0.001 0.000 0.203 10 D C 2.009 178.364 176.300 0.091 0.000 0.969 10 D CA 1.043 55.126 54.000 0.137 0.000 0.842 10 D CB 0.025 40.942 40.800 0.196 0.000 0.957 10 D HN 0.322 nan 8.370 nan 0.000 0.484 11 E N -0.000 120.230 120.200 0.052 0.000 2.389 11 E HA 0.219 4.568 4.350 -0.001 0.000 0.199 11 E C 1.362 177.972 176.600 0.016 0.000 0.978 11 E CA 0.432 56.875 56.400 0.072 0.000 0.912 11 E CB 0.823 30.573 29.700 0.083 0.000 0.907 11 E HN 0.176 nan 8.360 nan 0.000 0.494 12 G N 1.693 110.470 108.800 -0.038 0.000 2.750 12 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.228 12 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.228 12 G C -0.864 173.980 174.900 -0.095 0.000 1.367 12 G CA -0.072 44.985 45.100 -0.071 0.000 0.871 12 G HN 0.198 nan 8.290 nan 0.000 0.560 13 L N -0.287 120.877 121.223 -0.098 0.000 2.438 13 L HA 0.893 5.232 4.340 -0.001 0.000 0.270 13 L C -0.161 176.662 176.870 -0.078 0.000 0.972 13 L CA -0.658 54.136 54.840 -0.076 0.000 0.831 13 L CB 1.830 43.849 42.059 -0.067 0.000 1.273 13 L HN 0.817 nan 8.230 nan 0.000 0.405 14 R N 5.406 125.887 120.500 -0.032 0.000 2.538 14 R HA 0.468 4.807 4.340 -0.001 0.000 0.292 14 R C -0.064 176.289 176.300 0.088 0.000 1.008 14 R CA -0.684 55.401 56.100 -0.025 0.000 0.896 14 R CB 1.843 32.021 30.300 -0.204 0.000 1.187 14 R HN 0.727 nan 8.270 nan 0.000 0.440 15 L N 1.329 122.588 121.223 0.060 0.000 2.591 15 L HA 0.168 4.507 4.340 -0.001 0.000 0.228 15 L C 0.473 177.395 176.870 0.087 0.000 1.133 15 L CA 0.481 55.362 54.840 0.068 0.000 0.880 15 L CB -0.182 41.899 42.059 0.038 0.000 1.033 15 L HN 0.336 nan 8.230 nan 0.000 0.450 16 K N 0.663 121.135 120.400 0.121 0.000 2.375 16 K HA 0.444 4.763 4.320 -0.001 0.000 0.249 16 K C -0.346 176.377 176.600 0.206 0.000 0.942 16 K CA -0.594 55.767 56.287 0.124 0.000 0.806 16 K CB 1.513 34.068 32.500 0.091 0.000 1.227 16 K HN -0.121 nan 8.250 nan 0.000 0.430 17 I N 5.187 125.844 120.570 0.146 0.000 2.826 17 I HA -0.042 4.128 4.170 -0.001 0.000 0.295 17 I C -0.171 176.098 176.117 0.253 0.000 1.213 17 I CA 0.598 61.985 61.300 0.145 0.000 1.436 17 I CB -0.256 37.769 38.000 0.041 0.000 1.348 17 I HN 0.651 nan 8.210 nan 0.000 0.570 18 Y N 4.436 124.837 120.300 0.168 0.000 2.669 18 Y HA 0.657 5.206 4.550 -0.001 0.000 0.335 18 Y C -1.111 174.889 175.900 0.167 0.000 1.116 18 Y CA -1.648 56.541 58.100 0.149 0.000 1.081 18 Y CB 0.922 39.434 38.460 0.087 0.000 1.297 18 Y HN 0.249 nan 8.280 nan 0.000 0.484 19 K N 2.156 122.664 120.400 0.179 0.000 2.185 19 K HA 0.217 4.537 4.320 -0.001 0.000 0.269 19 K C -0.899 175.751 176.600 0.084 0.000 0.987 19 K CA -0.856 55.413 56.287 -0.030 0.000 0.865 19 K CB 1.156 33.597 32.500 -0.098 0.000 1.090 19 K HN 0.840 nan 8.250 nan 0.000 0.450 20 D N 0.849 121.224 120.400 -0.042 0.000 2.356 20 D HA -0.090 4.549 4.640 -0.001 0.000 0.258 20 D C 1.185 177.504 176.300 0.032 0.000 1.279 20 D CA -0.079 53.975 54.000 0.089 0.000 1.016 20 D CB 0.091 40.935 40.800 0.072 0.000 1.107 20 D HN 0.568 nan 8.370 nan 0.000 0.544 21 T N -2.992 111.591 114.554 0.048 0.000 2.881 21 T HA -0.143 4.206 4.350 -0.001 0.000 0.270 21 T C 1.129 175.781 174.700 -0.080 0.000 1.068 21 T CA 0.940 63.041 62.100 0.002 0.000 1.131 21 T CB -0.252 68.634 68.868 0.029 0.000 0.871 21 T HN 0.397 nan 8.240 nan 0.000 0.479 22 E N 0.960 121.062 120.200 -0.163 0.000 2.478 22 E HA 0.224 4.573 4.350 -0.001 0.000 0.194 22 E C 1.647 177.887 176.600 -0.599 0.000 1.045 22 E CA 0.599 56.782 56.400 -0.361 0.000 0.868 22 E CB 0.029 29.459 29.700 -0.450 0.000 0.885 22 E HN 0.768 nan 8.360 nan 0.000 0.505 23 G N 1.089 109.623 108.800 -0.444 0.000 2.141 23 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.231 23 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.231 23 G C -0.290 174.327 174.900 -0.473 0.000 0.984 23 G CA -0.051 44.803 45.100 -0.410 0.000 0.660 23 G HN 0.133 nan 8.290 nan 0.000 0.525 24 Y N -0.460 119.721 120.300 -0.198 0.000 2.352 24 Y HA 0.638 5.187 4.550 -0.001 0.000 0.326 24 Y C 0.719 176.448 175.900 -0.284 0.000 1.166 24 Y CA -1.992 55.957 58.100 -0.251 0.000 1.182 24 Y CB 0.463 38.843 38.460 -0.133 0.000 1.216 24 Y HN 0.143 nan 8.280 nan 0.000 0.474 25 Y N 1.468 121.817 120.300 0.082 0.000 2.650 25 Y HA 0.204 4.753 4.550 -0.001 0.000 0.331 25 Y C 0.595 176.411 175.900 -0.139 0.000 1.165 25 Y CA 0.059 58.127 58.100 -0.053 0.000 1.473 25 Y CB -0.183 38.267 38.460 -0.016 0.000 1.224 25 Y HN 0.518 nan 8.280 nan 0.000 0.533 26 T N 4.655 119.107 114.554 -0.171 0.000 2.883 26 T HA 0.745 5.094 4.350 -0.001 0.000 0.296 26 T C -1.112 173.387 174.700 -0.335 0.000 1.117 26 T CA -0.746 61.146 62.100 -0.347 0.000 1.006 26 T CB 2.171 70.648 68.868 -0.651 0.000 1.191 26 T HN 0.493 nan 8.240 nan 0.000 0.508 27 I N -0.489 120.059 120.570 -0.037 0.000 3.093 27 I HA 0.560 4.730 4.170 -0.001 0.000 0.308 27 I C 0.565 176.857 176.117 0.292 0.000 1.303 27 I CA 0.266 61.676 61.300 0.183 0.000 0.975 27 I CB 1.619 39.704 38.000 0.142 0.000 1.286 27 I HN 0.909 nan 8.210 nan 0.000 0.459 28 G N 4.777 113.742 108.800 0.276 0.000 2.561 28 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.289 28 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.289 28 G C -0.090 174.908 174.900 0.163 0.000 1.169 28 G CA 0.361 45.567 45.100 0.177 0.000 0.980 28 G HN 0.725 nan 8.290 nan 0.000 0.550 29 I N 2.734 123.358 120.570 0.091 0.000 2.325 29 I HA 0.478 4.647 4.170 -0.001 0.000 0.285 29 I C 1.416 177.668 176.117 0.225 0.000 1.128 29 I CA 0.855 62.130 61.300 -0.043 0.000 1.261 29 I CB 0.227 37.852 38.000 -0.625 0.000 1.529 29 I HN 1.787 nan 8.210 nan 0.000 0.557 30 G N 2.645 111.641 108.800 0.326 0.000 2.198 30 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.260 30 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.260 30 G C 0.192 175.245 174.900 0.256 0.000 1.025 30 G CA 0.025 45.352 45.100 0.378 0.000 0.769 30 G HN 0.735 nan 8.290 nan 0.000 0.507 31 H N -0.222 118.939 119.070 0.152 0.000 3.004 31 H HA 0.510 5.065 4.556 -0.001 0.000 0.267 31 H C 0.779 176.101 175.328 -0.011 0.000 1.165 31 H CA -0.808 55.271 56.048 0.052 0.000 1.450 31 H CB 0.257 30.073 29.762 0.090 0.000 1.488 31 H HN 0.373 nan 8.280 nan 0.000 0.478 32 L N 5.437 126.412 121.223 -0.412 0.000 2.540 32 L HA 0.002 4.341 4.340 -0.001 0.000 0.276 32 L C -0.099 176.588 176.870 -0.306 0.000 1.212 32 L CA 0.594 55.263 54.840 -0.286 0.000 0.893 32 L CB 0.224 42.135 42.059 -0.248 0.000 1.138 32 L HN 0.858 nan 8.230 nan 0.000 0.491 33 L N 2.996 124.159 121.223 -0.099 0.000 2.200 33 L HA 0.247 4.586 4.340 -0.001 0.000 0.200 33 L C 0.848 177.698 176.870 -0.034 0.000 1.072 33 L CA 0.786 55.617 54.840 -0.014 0.000 0.787 33 L CB -0.074 42.024 42.059 0.066 0.000 0.957 33 L HN 0.798 nan 8.230 nan 0.000 0.459 34 T N -1.835 112.707 114.554 -0.020 0.000 2.886 34 T HA 0.220 4.569 4.350 -0.001 0.000 0.330 34 T C -0.403 174.233 174.700 -0.107 0.000 1.488 34 T CA -0.644 61.429 62.100 -0.046 0.000 1.054 34 T CB 1.566 70.452 68.868 0.029 0.000 1.348 34 T HN 0.002 nan 8.240 nan 0.000 0.489 35 K N 1.086 121.342 120.400 -0.240 0.000 2.393 35 K HA 0.191 4.510 4.320 -0.001 0.000 0.193 35 K C 0.985 177.550 176.600 -0.059 0.000 1.026 35 K CA -0.055 55.968 56.287 -0.440 0.000 1.064 35 K CB 0.345 32.422 32.500 -0.705 0.000 0.833 35 K HN 0.505 nan 8.250 nan 0.000 0.521 36 S N 1.944 117.655 115.700 0.018 0.000 2.572 36 S HA 0.094 4.563 4.470 -0.001 0.000 0.279 36 S C -1.784 172.933 174.600 0.195 0.000 1.341 36 S CA -1.251 57.003 58.200 0.089 0.000 1.043 36 S CB 0.749 63.989 63.200 0.067 0.000 0.887 36 S HN -0.086 nan 8.310 nan 0.000 0.516 37 P HA 0.093 nan 4.420 nan 0.000 0.237 37 P C 0.149 177.642 177.300 0.321 0.000 1.178 37 P CA 0.279 63.499 63.100 0.200 0.000 0.766 37 P CB -0.030 31.737 31.700 0.111 0.000 0.876 38 S N 0.318 116.157 115.700 0.232 0.000 2.465 38 S HA 0.172 4.641 4.470 -0.001 0.000 0.279 38 S C 1.060 175.664 174.600 0.006 0.000 1.201 38 S CA -0.675 57.605 58.200 0.134 0.000 1.053 38 S CB 0.054 63.287 63.200 0.055 0.000 0.953 38 S HN -0.122 nan 8.310 nan 0.000 0.488 39 L N 5.996 127.135 121.223 -0.139 0.000 2.191 39 L HA 0.020 4.359 4.340 -0.001 0.000 0.212 39 L C 1.795 178.492 176.870 -0.289 0.000 1.103 39 L CA 1.745 56.285 54.840 -0.499 0.000 0.769 39 L CB -0.539 41.319 42.059 -0.336 0.000 0.908 39 L HN 0.654 nan 8.230 nan 0.000 0.438 40 N N -0.095 118.522 118.700 -0.138 0.000 2.250 40 N HA -0.031 4.708 4.740 -0.001 0.000 0.181 40 N C 1.837 177.301 175.510 -0.077 0.000 1.017 40 N CA 1.284 54.280 53.050 -0.090 0.000 0.866 40 N CB -0.222 38.237 38.487 -0.046 0.000 0.985 40 N HN 0.483 nan 8.380 nan 0.000 0.429 41 A N 1.111 123.897 122.820 -0.056 0.000 1.972 41 A HA 0.017 4.336 4.320 -0.001 0.000 0.219 41 A C 2.345 179.900 177.584 -0.048 0.000 1.169 41 A CA 1.783 53.802 52.037 -0.030 0.000 0.635 41 A CB -0.604 18.399 19.000 0.005 0.000 0.810 41 A HN 0.307 nan 8.150 nan 0.000 0.446 42 A N -0.103 122.650 122.820 -0.112 0.000 1.898 42 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 42 A C 2.102 179.623 177.584 -0.105 0.000 1.181 42 A CA 1.795 53.753 52.037 -0.133 0.000 0.620 42 A CB -0.403 18.370 19.000 -0.377 0.000 0.819 42 A HN 0.526 nan 8.150 nan 0.000 0.442 43 K N -0.343 119.980 120.400 -0.127 0.000 2.097 43 K HA -0.099 4.220 4.320 -0.001 0.000 0.206 43 K C 2.448 179.023 176.600 -0.042 0.000 1.049 43 K CA 1.313 57.553 56.287 -0.077 0.000 0.933 43 K CB -0.199 32.255 32.500 -0.076 0.000 0.717 43 K HN 0.457 nan 8.250 nan 0.000 0.442 44 S N 0.973 116.650 115.700 -0.039 0.000 2.356 44 S HA -0.171 4.298 4.470 -0.001 0.000 0.223 44 S C 1.852 176.446 174.600 -0.010 0.000 1.032 44 S CA 1.231 59.418 58.200 -0.022 0.000 1.005 44 S CB -0.113 63.075 63.200 -0.020 0.000 0.867 44 S HN 0.187 nan 8.310 nan 0.000 0.449 45 E N 0.859 121.055 120.200 -0.006 0.000 2.085 45 E HA -0.125 4.225 4.350 -0.001 0.000 0.194 45 E C 2.104 178.719 176.600 0.025 0.000 0.994 45 E CA 0.960 57.368 56.400 0.014 0.000 0.801 45 E CB -0.728 28.985 29.700 0.021 0.000 0.743 45 E HN 0.472 nan 8.360 nan 0.000 0.453 46 L N 2.004 123.237 121.223 0.017 0.000 2.012 46 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 46 L C 1.597 178.470 176.870 0.005 0.000 1.073 46 L CA 2.006 56.857 54.840 0.019 0.000 0.748 46 L CB -0.579 41.485 42.059 0.008 0.000 0.891 46 L HN -0.051 nan 8.230 nan 0.000 0.431 47 D N -0.625 119.774 120.400 -0.001 0.000 2.144 47 D HA -0.212 4.427 4.640 -0.001 0.000 0.200 47 D C 2.145 178.444 176.300 -0.001 0.000 0.978 47 D CA 1.294 55.292 54.000 -0.003 0.000 0.833 47 D CB -0.065 40.731 40.800 -0.006 0.000 0.961 47 D HN 0.410 nan 8.370 nan 0.000 0.470 48 K N 0.762 121.164 120.400 0.003 0.000 2.057 48 K HA -0.092 4.227 4.320 -0.001 0.000 0.207 48 K C 1.980 178.583 176.600 0.006 0.000 1.049 48 K CA 1.348 57.638 56.287 0.005 0.000 0.931 48 K CB -0.035 32.470 32.500 0.009 0.000 0.714 48 K HN 0.017 nan 8.250 nan 0.000 0.440 49 A N 0.916 123.742 122.820 0.009 0.000 1.930 49 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 49 A C 1.934 179.503 177.584 -0.025 0.000 1.175 49 A CA 1.198 53.232 52.037 -0.004 0.000 0.627 49 A CB -0.307 18.690 19.000 -0.005 0.000 0.815 49 A HN 0.320 nan 8.150 nan 0.000 0.443 50 I N -1.563 118.995 120.570 -0.019 0.000 3.228 50 I HA 0.113 4.282 4.170 -0.001 0.000 0.279 50 I C 1.765 177.877 176.117 -0.009 0.000 1.221 50 I CA 1.307 62.597 61.300 -0.017 0.000 1.458 50 I CB -1.355 36.637 38.000 -0.014 0.000 1.105 50 I HN 0.505 nan 8.210 nan 0.000 0.445 51 G N 3.000 111.797 108.800 -0.006 0.000 2.160 51 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.244 51 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.244 51 G C 0.359 175.257 174.900 -0.003 0.000 1.022 51 G CA 0.558 45.656 45.100 -0.003 0.000 0.741 51 G HN 0.617 nan 8.290 nan 0.000 0.508 52 R N -2.011 118.487 120.500 -0.003 0.000 2.733 52 R HA 0.501 4.840 4.340 -0.001 0.000 0.272 52 R C -1.148 175.150 176.300 -0.003 0.000 1.029 52 R CA -0.902 55.197 56.100 -0.002 0.000 0.888 52 R CB 0.213 30.512 30.300 -0.002 0.000 1.251 52 R HN 0.015 nan 8.270 nan 0.000 0.464 53 N N 0.585 119.284 118.700 -0.003 0.000 2.415 53 N HA 0.058 4.797 4.740 -0.001 0.000 0.250 53 N C 0.517 176.025 175.510 -0.003 0.000 1.127 53 N CA 0.260 53.307 53.050 -0.004 0.000 0.945 53 N CB 1.324 39.809 38.487 -0.004 0.000 1.196 53 N HN 0.670 nan 8.380 nan 0.000 0.499 54 T N -0.186 114.366 114.554 -0.004 0.000 3.057 54 T HA 0.055 4.404 4.350 -0.001 0.000 0.254 54 T C 0.877 175.577 174.700 -0.002 0.000 1.094 54 T CA -0.135 61.965 62.100 -0.001 0.000 1.088 54 T CB -0.045 68.824 68.868 0.001 0.000 0.934 54 T HN 0.472 nan 8.240 nan 0.000 0.497 55 N N 1.191 119.886 118.700 -0.007 0.000 2.725 55 N HA -0.178 4.561 4.740 -0.001 0.000 0.249 55 N C 0.996 176.502 175.510 -0.007 0.000 1.103 55 N CA 1.404 54.449 53.050 -0.008 0.000 0.707 55 N CB -1.640 36.845 38.487 -0.004 0.000 1.043 55 N HN 1.125 nan 8.380 nan 0.000 0.553 56 G N -3.020 105.775 108.800 -0.009 0.000 2.162 56 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.260 56 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.260 56 G C -0.055 174.856 174.900 0.020 0.000 0.976 56 G CA 0.528 45.626 45.100 -0.003 0.000 0.655 56 G HN 0.796 nan 8.290 nan 0.000 0.533 57 V N 1.608 121.533 119.914 0.019 0.000 2.735 57 V HA 0.807 4.927 4.120 -0.001 0.000 0.310 57 V C 0.444 176.552 176.094 0.024 0.000 1.061 57 V CA -0.369 61.948 62.300 0.028 0.000 0.913 57 V CB 1.956 33.793 31.823 0.023 0.000 1.005 57 V HN 0.740 nan 8.190 nan 0.000 0.428 58 I N 0.797 121.386 120.570 0.031 0.000 3.145 58 I HA 0.888 5.057 4.170 -0.001 0.000 0.313 58 I C 0.149 176.281 176.117 0.025 0.000 1.122 58 I CA -0.634 60.681 61.300 0.025 0.000 0.987 58 I CB 2.546 40.562 38.000 0.026 0.000 1.236 58 I HN 0.654 nan 8.210 nan 0.000 0.453 59 T N -1.105 113.460 114.554 0.019 0.000 2.881 59 T HA 0.324 4.674 4.350 -0.001 0.000 0.278 59 T C 0.765 175.478 174.700 0.021 0.000 0.982 59 T CA -0.473 61.638 62.100 0.017 0.000 0.989 59 T CB 1.823 70.699 68.868 0.012 0.000 1.058 59 T HN 0.900 nan 8.240 nan 0.000 0.529 60 K N 0.189 120.600 120.400 0.018 0.000 2.032 60 K HA -0.189 4.130 4.320 -0.001 0.000 0.209 60 K C 1.545 178.163 176.600 0.029 0.000 1.048 60 K CA 2.021 58.320 56.287 0.021 0.000 0.927 60 K CB -0.383 32.124 32.500 0.013 0.000 0.712 60 K HN 0.617 nan 8.250 nan 0.000 0.441 61 D N 0.614 121.028 120.400 0.023 0.000 2.123 61 D HA -0.163 4.476 4.640 -0.001 0.000 0.196 61 D C 1.745 178.064 176.300 0.032 0.000 0.992 61 D CA 1.335 55.349 54.000 0.024 0.000 0.833 61 D CB -0.094 40.714 40.800 0.014 0.000 0.954 61 D HN 0.386 nan 8.370 nan 0.000 0.455 62 E N 0.263 120.479 120.200 0.025 0.000 2.072 62 E HA -0.092 4.257 4.350 -0.001 0.000 0.191 62 E C 2.097 178.717 176.600 0.033 0.000 0.985 62 E CA 0.895 57.308 56.400 0.021 0.000 0.801 62 E CB -0.038 29.669 29.700 0.012 0.000 0.750 62 E HN 0.200 nan 8.360 nan 0.000 0.452 63 A N 1.301 124.148 122.820 0.046 0.000 1.902 63 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 63 A C 1.905 179.565 177.584 0.126 0.000 1.181 63 A CA 1.562 53.640 52.037 0.069 0.000 0.623 63 A CB -0.385 18.648 19.000 0.056 0.000 0.818 63 A HN 0.161 nan 8.150 nan 0.000 0.443 64 E N -0.797 119.478 120.200 0.126 0.000 2.152 64 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 64 E C 2.047 178.766 176.600 0.199 0.000 0.983 64 E CA 1.157 57.679 56.400 0.203 0.000 0.818 64 E CB -0.046 29.733 29.700 0.133 0.000 0.758 64 E HN 0.664 nan 8.360 nan 0.000 0.467 65 K N 0.903 121.373 120.400 0.116 0.000 2.025 65 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 65 K C 2.045 178.708 176.600 0.104 0.000 1.049 65 K CA 0.782 57.120 56.287 0.086 0.000 0.933 65 K CB 0.014 32.538 32.500 0.041 0.000 0.714 65 K HN 0.053 nan 8.250 nan 0.000 0.438 66 L N 0.238 121.509 121.223 0.080 0.000 2.042 66 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 66 L C 2.440 179.462 176.870 0.253 0.000 1.076 66 L CA 1.091 55.953 54.840 0.036 0.000 0.749 66 L CB -0.537 41.429 42.059 -0.155 0.000 0.893 66 L HN 0.233 nan 8.230 nan 0.000 0.432 67 F N 1.481 121.526 119.950 0.159 0.000 2.102 67 F HA -0.210 4.317 4.527 -0.001 0.000 0.298 67 F C 2.458 178.439 175.800 0.301 0.000 1.105 67 F CA 1.450 59.612 58.000 0.269 0.000 1.239 67 F CB -0.565 38.581 39.000 0.244 0.000 0.991 67 F HN 0.123 nan 8.300 nan 0.000 0.474 68 N N 0.485 119.333 118.700 0.247 0.000 2.120 68 N HA -0.192 4.547 4.740 -0.001 0.000 0.188 68 N C 1.836 177.425 175.510 0.131 0.000 1.024 68 N CA 1.540 54.691 53.050 0.169 0.000 0.852 68 N CB -0.524 38.023 38.487 0.101 0.000 1.003 68 N HN 0.522 nan 8.380 nan 0.000 0.424 69 Q N 0.372 120.250 119.800 0.131 0.000 2.084 69 Q HA -0.105 4.234 4.340 -0.001 0.000 0.202 69 Q C 1.111 177.183 176.000 0.119 0.000 0.978 69 Q CA 1.104 56.968 55.803 0.103 0.000 0.844 69 Q CB -0.001 28.789 28.738 0.086 0.000 0.898 69 Q HN 0.331 nan 8.270 nan 0.000 0.426 70 D N -0.047 120.472 120.400 0.198 0.000 2.117 70 D HA -0.111 4.528 4.640 -0.001 0.000 0.198 70 D C 1.986 178.412 176.300 0.211 0.000 0.982 70 D CA 0.884 55.018 54.000 0.223 0.000 0.828 70 D CB -0.112 40.900 40.800 0.353 0.000 0.967 70 D HN 0.049 nan 8.370 nan 0.000 0.464 71 V N 1.010 120.999 119.914 0.125 0.000 2.358 71 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 71 V C 2.125 178.190 176.094 -0.049 0.000 1.047 71 V CA 1.766 64.020 62.300 -0.075 0.000 1.035 71 V CB -0.475 30.981 31.823 -0.613 0.000 0.658 71 V HN 0.082 nan 8.190 nan 0.000 0.452 72 D N 0.447 120.844 120.400 -0.004 0.000 2.092 72 D HA -0.188 4.451 4.640 -0.001 0.000 0.193 72 D C 2.127 178.427 176.300 -0.000 0.000 0.994 72 D CA 1.750 55.755 54.000 0.009 0.000 0.828 72 D CB -0.190 40.633 40.800 0.037 0.000 0.963 72 D HN 0.363 nan 8.370 nan 0.000 0.450 73 A N 0.364 123.194 122.820 0.017 0.000 1.933 73 A HA 0.021 4.340 4.320 -0.001 0.000 0.218 73 A C 2.356 179.932 177.584 -0.013 0.000 1.175 73 A CA 2.273 54.312 52.037 0.003 0.000 0.628 73 A CB -1.095 17.913 19.000 0.014 0.000 0.814 73 A HN 0.338 nan 8.150 nan 0.000 0.444 74 A N -0.406 122.418 122.820 0.007 0.000 1.851 74 A HA -0.063 4.256 4.320 -0.001 0.000 0.216 74 A C 2.245 179.798 177.584 -0.051 0.000 1.195 74 A CA 2.003 54.044 52.037 0.006 0.000 0.622 74 A CB -1.170 17.886 19.000 0.093 0.000 0.831 74 A HN 0.445 nan 8.150 nan 0.000 0.444 75 V N -0.004 119.867 119.914 -0.072 0.000 2.287 75 V HA -0.310 3.809 4.120 -0.001 0.000 0.248 75 V C 2.667 178.660 176.094 -0.169 0.000 1.053 75 V CA 2.426 64.637 62.300 -0.149 0.000 1.027 75 V CB -0.875 30.883 31.823 -0.109 0.000 0.646 75 V HN 0.523 nan 8.190 nan 0.000 0.447 76 R N -0.052 120.390 120.500 -0.097 0.000 2.096 76 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 76 R C 2.461 178.713 176.300 -0.081 0.000 1.127 76 R CA 1.367 57.419 56.100 -0.080 0.000 0.968 76 R CB -0.766 29.507 30.300 -0.044 0.000 0.861 76 R HN 0.617 nan 8.270 nan 0.000 0.440 77 G N 1.087 109.843 108.800 -0.073 0.000 2.418 77 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.217 77 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.217 77 G C 1.433 176.283 174.900 -0.082 0.000 1.158 77 G CA 0.500 45.562 45.100 -0.063 0.000 0.771 77 G HN 0.157 nan 8.290 nan 0.000 0.545 78 I N 0.538 121.033 120.570 -0.124 0.000 2.163 78 I HA -0.182 3.987 4.170 -0.001 0.000 0.243 78 I C 2.556 178.578 176.117 -0.158 0.000 1.085 78 I CA 0.934 62.139 61.300 -0.158 0.000 1.347 78 I CB -0.145 37.673 38.000 -0.304 0.000 1.044 78 I HN 0.127 nan 8.210 nan 0.000 0.408 79 L N -0.323 120.786 121.223 -0.190 0.000 2.376 79 L HA -0.095 4.244 4.340 -0.001 0.000 0.219 79 L C 2.371 179.201 176.870 -0.067 0.000 1.133 79 L CA 0.842 55.601 54.840 -0.134 0.000 0.816 79 L CB -0.460 41.519 42.059 -0.133 0.000 0.933 79 L HN 0.149 nan 8.230 nan 0.000 0.449 80 R N -0.489 119.975 120.500 -0.060 0.000 2.312 80 R HA 0.081 4.420 4.340 -0.001 0.000 0.205 80 R C 0.587 176.871 176.300 -0.026 0.000 0.904 80 R CA -0.148 55.931 56.100 -0.035 0.000 1.052 80 R CB 0.190 30.470 30.300 -0.034 0.000 1.014 80 R HN 0.222 nan 8.270 nan 0.000 0.503 81 N N 0.586 119.267 118.700 -0.031 0.000 2.444 81 N HA 0.068 4.807 4.740 -0.001 0.000 0.271 81 N C 0.424 175.931 175.510 -0.005 0.000 1.069 81 N CA 0.122 53.161 53.050 -0.017 0.000 0.965 81 N CB 1.777 40.252 38.487 -0.020 0.000 1.092 81 N HN 0.027 nan 8.380 nan 0.000 0.476 82 A N 4.349 127.168 122.820 -0.000 0.000 2.019 82 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 82 A C 1.892 179.484 177.584 0.012 0.000 1.164 82 A CA 1.402 53.442 52.037 0.006 0.000 0.644 82 A CB 0.005 19.008 19.000 0.004 0.000 0.805 82 A HN 0.717 nan 8.150 nan 0.000 0.449 83 K N -0.630 119.778 120.400 0.013 0.000 2.211 83 K HA 0.266 4.585 4.320 -0.001 0.000 0.201 83 K C 1.668 178.286 176.600 0.029 0.000 1.052 83 K CA 0.583 56.882 56.287 0.020 0.000 0.973 83 K CB -0.116 32.396 32.500 0.020 0.000 0.766 83 K HN 0.445 nan 8.250 nan 0.000 0.466 84 L N 0.402 121.641 121.223 0.028 0.000 2.127 84 L HA 0.012 4.351 4.340 -0.001 0.000 0.203 84 L C 2.359 179.275 176.870 0.077 0.000 1.080 84 L CA 0.777 55.645 54.840 0.045 0.000 0.768 84 L CB -0.310 41.761 42.059 0.020 0.000 0.924 84 L HN 0.113 nan 8.230 nan 0.000 0.444 85 K N 0.720 121.149 120.400 0.049 0.000 2.059 85 K HA -0.204 4.115 4.320 -0.001 0.000 0.212 85 K C -0.551 176.119 176.600 0.117 0.000 1.050 85 K CA 1.965 58.294 56.287 0.070 0.000 0.927 85 K CB -0.811 31.706 32.500 0.028 0.000 0.714 85 K HN 0.165 nan 8.250 nan 0.000 0.447 86 P HA -0.124 nan 4.420 nan 0.000 0.217 86 P C 1.471 178.823 177.300 0.086 0.000 1.150 86 P CA 1.035 64.177 63.100 0.071 0.000 0.832 86 P CB -0.010 31.717 31.700 0.044 0.000 0.787 87 V N -1.126 118.846 119.914 0.096 0.000 2.270 87 V HA -0.267 3.852 4.120 -0.001 0.000 0.245 87 V C 2.438 178.614 176.094 0.136 0.000 1.043 87 V CA 1.736 64.096 62.300 0.100 0.000 1.014 87 V CB -1.599 30.276 31.823 0.087 0.000 0.645 87 V HN -0.018 nan 8.190 nan 0.000 0.447 88 Y N 1.564 121.895 120.300 0.052 0.000 2.081 88 Y HA -0.313 4.235 4.550 -0.003 0.000 0.280 88 Y C 2.446 178.377 175.900 0.052 0.000 1.163 88 Y CA 2.263 60.397 58.100 0.056 0.000 1.135 88 Y CB -0.407 38.075 38.460 0.038 0.000 0.970 88 Y HN 0.304 nan 8.280 nan 0.000 0.498 89 D N -0.837 119.681 120.400 0.196 0.000 2.182 89 D HA -0.180 4.459 4.640 -0.001 0.000 0.201 89 D C 2.388 178.710 176.300 0.036 0.000 0.986 89 D CA 1.683 55.749 54.000 0.110 0.000 0.847 89 D CB -0.497 40.370 40.800 0.111 0.000 0.942 89 D HN 0.492 nan 8.370 nan 0.000 0.467 90 S N -0.727 114.998 115.700 0.043 0.000 2.489 90 S HA 0.013 4.482 4.470 -0.001 0.000 0.228 90 S C 1.013 175.642 174.600 0.049 0.000 0.995 90 S CA -0.082 58.144 58.200 0.043 0.000 0.934 90 S CB -0.095 63.136 63.200 0.051 0.000 0.771 90 S HN 0.094 nan 8.310 nan 0.000 0.522 91 L N 2.739 123.963 121.223 0.002 0.000 2.416 91 L HA 0.390 4.729 4.340 -0.001 0.000 0.262 91 L C 0.583 177.409 176.870 -0.072 0.000 1.093 91 L CA -0.994 53.851 54.840 0.009 0.000 0.801 91 L CB 0.566 42.605 42.059 -0.034 0.000 1.191 91 L HN 0.376 nan 8.230 nan 0.000 0.459 92 D N 0.862 121.221 120.400 -0.068 0.000 2.384 92 D HA 0.064 4.704 4.640 -0.001 0.000 0.244 92 D C 0.746 176.947 176.300 -0.165 0.000 1.251 92 D CA -0.126 53.811 54.000 -0.106 0.000 0.961 92 D CB 1.303 42.035 40.800 -0.113 0.000 1.116 92 D HN 0.566 nan 8.370 nan 0.000 0.484 93 A N 0.476 123.217 122.820 -0.133 0.000 1.933 93 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 93 A C 2.380 179.863 177.584 -0.169 0.000 1.175 93 A CA 1.385 53.353 52.037 -0.116 0.000 0.628 93 A CB -0.831 18.153 19.000 -0.028 0.000 0.814 93 A HN 0.430 nan 8.150 nan 0.000 0.444 94 V N 0.061 119.804 119.914 -0.286 0.000 2.307 94 V HA -0.255 3.865 4.120 -0.001 0.000 0.245 94 V C 2.592 178.356 176.094 -0.551 0.000 1.045 94 V CA 2.194 64.144 62.300 -0.584 0.000 1.024 94 V CB -0.828 30.504 31.823 -0.818 0.000 0.651 94 V HN 0.540 nan 8.190 nan 0.000 0.449 95 R N -0.191 120.056 120.500 -0.421 0.000 2.120 95 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 95 R C 2.494 178.660 176.300 -0.224 0.000 1.123 95 R CA 1.181 57.078 56.100 -0.338 0.000 0.975 95 R CB -0.366 29.825 30.300 -0.181 0.000 0.866 95 R HN 0.479 nan 8.270 nan 0.000 0.446 96 R N 0.572 120.930 120.500 -0.237 0.000 2.091 96 R HA -0.110 4.229 4.340 -0.001 0.000 0.238 96 R C 2.381 178.649 176.300 -0.054 0.000 1.136 96 R CA 1.470 57.417 56.100 -0.254 0.000 0.959 96 R CB -0.419 29.576 30.300 -0.507 0.000 0.856 96 R HN 0.217 nan 8.270 nan 0.000 0.437 97 A N 1.213 123.973 122.820 -0.099 0.000 1.908 97 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 97 A C 2.371 179.884 177.584 -0.117 0.000 1.181 97 A CA 1.782 53.796 52.037 -0.038 0.000 0.627 97 A CB -0.671 18.387 19.000 0.095 0.000 0.818 97 A HN 0.420 nan 8.150 nan 0.000 0.445 98 A N -0.470 122.160 122.820 -0.317 0.000 1.902 98 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 98 A C 2.170 179.625 177.584 -0.215 0.000 1.181 98 A CA 1.570 53.307 52.037 -0.501 0.000 0.623 98 A CB -0.521 17.636 19.000 -1.405 0.000 0.818 98 A HN 0.622 nan 8.150 nan 0.000 0.443 99 I N -0.646 119.938 120.570 0.022 0.000 2.546 99 I HA -0.129 4.040 4.170 -0.001 0.000 0.255 99 I C 2.016 178.207 176.117 0.123 0.000 1.163 99 I CA 0.852 62.286 61.300 0.223 0.000 1.457 99 I CB -0.028 38.176 38.000 0.340 0.000 1.092 99 I HN 0.340 nan 8.210 nan 0.000 0.434 100 I N 0.701 121.337 120.570 0.109 0.000 2.315 100 I HA -0.290 3.880 4.170 -0.001 0.000 0.248 100 I C 2.319 178.476 176.117 0.068 0.000 1.117 100 I CA 1.047 62.396 61.300 0.081 0.000 1.404 100 I CB -0.723 37.309 38.000 0.053 0.000 1.071 100 I HN 0.373 nan 8.210 nan 0.000 0.419 101 N N 1.559 120.277 118.700 0.031 0.000 2.069 101 N HA -0.199 4.541 4.740 -0.001 0.000 0.191 101 N C 1.971 177.549 175.510 0.114 0.000 1.031 101 N CA 1.793 54.878 53.050 0.058 0.000 0.852 101 N CB -0.114 38.398 38.487 0.042 0.000 1.018 101 N HN 0.266 nan 8.380 nan 0.000 0.423 102 M N -0.005 119.614 119.600 0.032 0.000 2.108 102 M HA -0.148 4.332 4.480 -0.001 0.000 0.261 102 M C 2.242 178.503 176.300 -0.065 0.000 1.066 102 M CA 1.172 56.405 55.300 -0.110 0.000 1.107 102 M CB -0.224 32.186 32.600 -0.316 0.000 1.356 102 M HN -0.043 nan 8.290 nan 0.000 0.406 103 V N -0.191 119.723 119.914 0.000 0.000 2.343 103 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 103 V C 2.110 178.248 176.094 0.073 0.000 1.051 103 V CA 1.849 64.156 62.300 0.011 0.000 1.036 103 V CB -0.751 31.079 31.823 0.012 0.000 0.654 103 V HN 0.382 nan 8.190 nan 0.000 0.451 104 F N 0.588 120.530 119.950 -0.013 0.000 2.161 104 F HA -0.246 4.280 4.527 -0.002 0.000 0.300 104 F C 2.528 178.351 175.800 0.040 0.000 1.089 104 F CA 2.380 60.393 58.000 0.022 0.000 1.282 104 F CB -0.105 38.925 39.000 0.050 0.000 1.010 104 F HN 0.148 nan 8.300 nan 0.000 0.485 105 Q N -0.018 119.949 119.800 0.279 0.000 2.123 105 Q HA -0.118 4.221 4.340 -0.001 0.000 0.196 105 Q C 1.895 177.943 176.000 0.080 0.000 0.958 105 Q CA 1.630 57.560 55.803 0.211 0.000 0.841 105 Q CB -0.012 28.885 28.738 0.266 0.000 0.915 105 Q HN 0.621 nan 8.270 nan 0.000 0.455 106 M N -2.381 117.228 119.600 0.015 0.000 2.306 106 M HA 0.408 4.888 4.480 -0.001 0.000 0.292 106 M C 0.357 176.645 176.300 -0.021 0.000 1.018 106 M CA 0.434 55.732 55.300 -0.004 0.000 1.007 106 M CB 1.382 33.962 32.600 -0.032 0.000 1.510 106 M HN 0.092 nan 8.290 nan 0.000 0.537 107 G N 2.162 110.938 108.800 -0.041 0.000 2.755 107 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.686 107 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.686 107 G C -0.022 174.857 174.900 -0.034 0.000 1.427 107 G CA 0.142 45.214 45.100 -0.046 0.000 0.873 107 G HN 0.631 nan 8.290 nan 0.000 0.580 108 E N -0.380 119.802 120.200 -0.032 0.000 2.085 108 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 108 E C 2.477 179.074 176.600 -0.006 0.000 0.994 108 E CA 2.074 58.460 56.400 -0.023 0.000 0.801 108 E CB -0.231 29.453 29.700 -0.027 0.000 0.743 108 E HN 0.639 nan 8.360 nan 0.000 0.453 109 T N -0.020 114.533 114.554 -0.002 0.000 2.708 109 T HA -0.125 4.224 4.350 -0.001 0.000 0.266 109 T C 1.715 176.441 174.700 0.043 0.000 1.037 109 T CA 1.263 63.372 62.100 0.014 0.000 1.146 109 T CB -0.703 68.169 68.868 0.007 0.000 0.865 109 T HN 0.421 nan 8.240 nan 0.000 0.435 110 G N 1.237 110.066 108.800 0.048 0.000 2.459 110 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.217 110 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.217 110 G C 1.718 176.728 174.900 0.183 0.000 1.183 110 G CA 1.088 46.253 45.100 0.108 0.000 0.776 110 G HN 0.437 nan 8.290 nan 0.000 0.552 111 V N 1.707 121.639 119.914 0.030 0.000 2.343 111 V HA -0.126 3.994 4.120 -0.001 0.000 0.247 111 V C 3.343 179.497 176.094 0.099 0.000 1.051 111 V CA 1.956 64.220 62.300 -0.061 0.000 1.036 111 V CB -0.982 30.737 31.823 -0.173 0.000 0.654 111 V HN 0.485 nan 8.190 nan 0.000 0.451 112 A N 0.654 123.516 122.820 0.070 0.000 2.076 112 A HA -0.116 4.203 4.320 -0.001 0.000 0.220 112 A C 2.298 179.943 177.584 0.101 0.000 1.160 112 A CA 1.768 53.846 52.037 0.068 0.000 0.653 112 A CB -1.012 18.010 19.000 0.036 0.000 0.801 112 A HN 0.573 nan 8.150 nan 0.000 0.455 113 G N -1.939 106.949 108.800 0.146 0.000 2.598 113 G HA2 0.043 4.002 3.960 -0.001 0.000 0.215 113 G HA3 0.043 4.002 3.960 -0.001 0.000 0.215 113 G C 0.449 175.398 174.900 0.081 0.000 1.131 113 G CA 0.113 45.274 45.100 0.102 0.000 0.785 113 G HN 0.388 nan 8.290 nan 0.000 0.539 114 F N 2.256 122.187 119.950 -0.033 0.000 2.833 114 F HA 0.229 4.754 4.527 -0.002 0.000 0.327 114 F C 2.034 177.814 175.800 -0.034 0.000 1.184 114 F CA -0.475 57.505 58.000 -0.033 0.000 1.328 114 F CB -0.601 38.363 39.000 -0.059 0.000 1.440 114 F HN -0.069 nan 8.300 nan 0.000 0.569 115 T N -0.415 114.180 114.554 0.067 0.000 2.620 115 T HA -0.298 4.051 4.350 -0.001 0.000 0.267 115 T C 2.018 176.732 174.700 0.022 0.000 1.044 115 T CA 2.047 64.168 62.100 0.034 0.000 1.161 115 T CB -0.116 68.754 68.868 0.003 0.000 0.862 115 T HN 0.356 nan 8.240 nan 0.000 0.438 116 N N 0.993 119.698 118.700 0.008 0.000 2.120 116 N HA -0.035 4.704 4.740 -0.001 0.000 0.188 116 N C 2.219 177.733 175.510 0.006 0.000 1.024 116 N CA 1.214 54.264 53.050 -0.001 0.000 0.852 116 N CB -0.610 37.869 38.487 -0.014 0.000 1.003 116 N HN 0.322 nan 8.380 nan 0.000 0.424 117 S N 1.436 117.162 115.700 0.042 0.000 2.368 117 S HA 0.042 4.511 4.470 -0.001 0.000 0.225 117 S C 2.187 176.772 174.600 -0.025 0.000 1.030 117 S CA 0.559 58.778 58.200 0.031 0.000 0.999 117 S CB -0.279 62.991 63.200 0.117 0.000 0.844 117 S HN 0.232 nan 8.310 nan 0.000 0.459 118 L N 1.097 122.322 121.223 0.002 0.000 2.046 118 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 118 L C 2.781 179.633 176.870 -0.030 0.000 1.077 118 L CA 1.318 56.145 54.840 -0.021 0.000 0.747 118 L CB -0.458 41.610 42.059 0.015 0.000 0.896 118 L HN 0.267 nan 8.230 nan 0.000 0.432 119 R N 0.296 120.781 120.500 -0.024 0.000 2.092 119 R HA -0.147 4.193 4.340 -0.001 0.000 0.231 119 R C 2.291 178.550 176.300 -0.068 0.000 1.119 119 R CA 1.395 57.472 56.100 -0.037 0.000 0.970 119 R CB -0.111 30.171 30.300 -0.030 0.000 0.864 119 R HN 0.294 nan 8.270 nan 0.000 0.440 120 M N 0.357 119.914 119.600 -0.073 0.000 2.175 120 M HA -0.126 4.353 4.480 -0.001 0.000 0.264 120 M C 2.169 178.371 176.300 -0.165 0.000 1.063 120 M CA 1.369 56.602 55.300 -0.111 0.000 1.119 120 M CB -0.071 32.480 32.600 -0.081 0.000 1.377 120 M HN 0.172 nan 8.290 nan 0.000 0.415 121 L N -0.359 120.797 121.223 -0.111 0.000 2.056 121 L HA -0.236 4.103 4.340 -0.001 0.000 0.207 121 L C 2.634 179.446 176.870 -0.096 0.000 1.078 121 L CA 1.425 56.233 54.840 -0.053 0.000 0.749 121 L CB -0.661 41.372 42.059 -0.044 0.000 0.901 121 L HN 0.387 nan 8.230 nan 0.000 0.433 122 Q N 0.047 119.805 119.800 -0.069 0.000 2.135 122 Q HA -0.259 4.080 4.340 -0.001 0.000 0.204 122 Q C 1.978 177.904 176.000 -0.123 0.000 0.981 122 Q CA 1.600 57.371 55.803 -0.053 0.000 0.856 122 Q CB 0.076 28.798 28.738 -0.027 0.000 0.902 122 Q HN 0.543 nan 8.270 nan 0.000 0.425 123 Q N -0.225 119.464 119.800 -0.184 0.000 2.444 123 Q HA 0.013 4.353 4.340 -0.001 0.000 0.206 123 Q C -0.414 175.355 176.000 -0.385 0.000 0.948 123 Q CA 0.263 55.935 55.803 -0.219 0.000 0.946 123 Q CB 0.430 29.060 28.738 -0.179 0.000 1.027 123 Q HN 0.219 nan 8.270 nan 0.000 0.513 124 K N 0.259 120.257 120.400 -0.670 0.000 3.129 124 K HA -0.196 4.123 4.320 -0.001 0.000 0.273 124 K C -0.641 175.145 176.600 -1.356 0.000 1.123 124 K CA 0.540 55.967 56.287 -1.433 0.000 0.800 124 K CB -1.414 30.581 32.500 -0.843 0.000 1.238 124 K HN 0.250 nan 8.250 nan 0.000 0.492 125 R N 0.450 120.458 120.500 -0.821 0.000 3.171 125 R HA 0.107 4.446 4.340 -0.001 0.000 0.241 125 R C 0.771 176.895 176.300 -0.293 0.000 1.421 125 R CA -0.330 55.489 56.100 -0.468 0.000 1.444 125 R CB -0.183 29.966 30.300 -0.251 0.000 1.247 125 R HN 0.273 nan 8.270 nan 0.000 0.636 126 W N 0.808 122.108 121.300 -0.001 0.000 2.333 126 W HA -0.192 4.468 4.660 -0.000 0.000 0.316 126 W C 1.253 177.783 176.519 0.019 0.000 1.215 126 W CA 0.544 57.898 57.345 0.015 0.000 1.278 126 W CB -0.114 29.365 29.460 0.033 0.000 1.154 126 W HN 0.379 nan 8.180 nan 0.000 0.486 127 D N 0.234 120.760 120.400 0.209 0.000 2.117 127 D HA -0.156 4.483 4.640 -0.001 0.000 0.197 127 D C 1.844 178.190 176.300 0.077 0.000 0.987 127 D CA 1.633 55.709 54.000 0.127 0.000 0.829 127 D CB -0.482 40.370 40.800 0.086 0.000 0.961 127 D HN 0.312 nan 8.370 nan 0.000 0.460 128 E N 0.532 120.754 120.200 0.036 0.000 2.072 128 E HA -0.083 4.266 4.350 -0.001 0.000 0.191 128 E C 2.104 178.716 176.600 0.020 0.000 0.985 128 E CA 0.974 57.380 56.400 0.009 0.000 0.801 128 E CB -0.103 29.581 29.700 -0.025 0.000 0.750 128 E HN 0.213 nan 8.360 nan 0.000 0.452 129 A N 1.717 124.556 122.820 0.032 0.000 1.933 129 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 129 A C 2.430 180.058 177.584 0.072 0.000 1.175 129 A CA 1.627 53.684 52.037 0.033 0.000 0.628 129 A CB -0.660 18.358 19.000 0.030 0.000 0.814 129 A HN 0.288 nan 8.150 nan 0.000 0.444 130 A N -0.572 122.316 122.820 0.114 0.000 1.902 130 A HA -0.011 4.308 4.320 -0.001 0.000 0.217 130 A C 2.243 179.865 177.584 0.064 0.000 1.181 130 A CA 1.809 53.924 52.037 0.130 0.000 0.623 130 A CB -0.936 18.150 19.000 0.142 0.000 0.818 130 A HN 0.374 nan 8.150 nan 0.000 0.443 131 V N 1.144 121.078 119.914 0.034 0.000 2.295 131 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 131 V C 2.533 178.621 176.094 -0.011 0.000 1.049 131 V CA 2.189 64.484 62.300 -0.009 0.000 1.024 131 V CB -0.890 30.930 31.823 -0.006 0.000 0.648 131 V HN 0.765 nan 8.190 nan 0.000 0.447 132 N N 0.091 118.804 118.700 0.021 0.000 2.188 132 N HA -0.118 4.621 4.740 -0.001 0.000 0.184 132 N C 1.887 177.455 175.510 0.097 0.000 1.018 132 N CA 1.270 54.340 53.050 0.034 0.000 0.858 132 N CB -0.057 38.449 38.487 0.032 0.000 0.989 132 N HN 0.435 nan 8.380 nan 0.000 0.426 133 L N 0.792 122.110 121.223 0.159 0.000 2.131 133 L HA -0.102 4.237 4.340 -0.001 0.000 0.210 133 L C 2.484 179.545 176.870 0.319 0.000 1.092 133 L CA 1.073 56.123 54.840 0.350 0.000 0.759 133 L CB -0.342 41.953 42.059 0.392 0.000 0.903 133 L HN 0.174 nan 8.230 nan 0.000 0.435 134 A N -0.449 122.373 122.820 0.002 0.000 2.066 134 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 134 A C 1.325 178.758 177.584 -0.252 0.000 1.157 134 A CA 0.778 52.544 52.037 -0.453 0.000 0.670 134 A CB -0.237 18.243 19.000 -0.866 0.000 0.804 134 A HN 0.267 nan 8.150 nan 0.000 0.453 135 K N 1.785 122.156 120.400 -0.048 0.000 2.502 135 K HA 0.239 4.558 4.320 -0.001 0.000 0.244 135 K C -0.606 176.034 176.600 0.067 0.000 1.249 135 K CA 0.204 56.492 56.287 0.001 0.000 1.193 135 K CB -0.129 32.363 32.500 -0.013 0.000 1.674 135 K HN 0.503 nan 8.250 nan 0.000 0.302 136 S N -1.074 114.725 115.700 0.165 0.000 2.570 136 S HA 0.293 4.762 4.470 -0.001 0.000 0.270 136 S C 0.556 175.315 174.600 0.264 0.000 1.149 136 S CA -1.170 57.159 58.200 0.215 0.000 0.837 136 S CB 2.078 65.550 63.200 0.454 0.000 1.124 136 S HN 0.480 nan 8.310 nan 0.000 0.465 137 R N -0.121 120.513 120.500 0.223 0.000 2.096 137 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 137 R C 1.867 178.347 176.300 0.299 0.000 1.127 137 R CA 1.985 58.212 56.100 0.212 0.000 0.968 137 R CB -0.489 29.912 30.300 0.169 0.000 0.861 137 R HN 0.805 nan 8.270 nan 0.000 0.440 138 W N 0.728 122.160 121.300 0.221 0.000 2.304 138 W HA -0.328 4.332 4.660 0.000 0.000 0.315 138 W C 1.858 178.505 176.519 0.214 0.000 1.233 138 W CA 2.051 59.538 57.345 0.237 0.000 1.261 138 W CB -0.950 28.722 29.460 0.353 0.000 1.150 138 W HN 0.222 nan 8.180 nan 0.000 0.494 139 Y N 1.472 121.755 120.300 -0.029 0.000 2.200 139 Y HA -0.186 4.363 4.550 -0.001 0.000 0.290 139 Y C 2.199 178.004 175.900 -0.158 0.000 1.137 139 Y CA 2.677 60.593 58.100 -0.306 0.000 1.163 139 Y CB -0.971 37.425 38.460 -0.108 0.000 0.988 139 Y HN 0.021 nan 8.280 nan 0.000 0.518 140 N N -0.526 118.235 118.700 0.101 0.000 2.166 140 N HA -0.183 4.556 4.740 -0.001 0.000 0.186 140 N C 1.674 177.143 175.510 -0.068 0.000 1.019 140 N CA 1.424 54.485 53.050 0.018 0.000 0.856 140 N CB -0.069 38.480 38.487 0.103 0.000 0.993 140 N HN 0.359 nan 8.380 nan 0.000 0.426 141 Q N -0.469 119.310 119.800 -0.035 0.000 2.096 141 Q HA 0.039 4.378 4.340 -0.001 0.000 0.197 141 Q C 0.576 176.522 176.000 -0.089 0.000 0.964 141 Q CA 1.165 56.951 55.803 -0.030 0.000 0.838 141 Q CB -0.182 28.583 28.738 0.045 0.000 0.906 141 Q HN 0.442 nan 8.270 nan 0.000 0.444 142 T N -1.661 112.793 114.554 -0.168 0.000 3.466 142 T HA 0.295 4.644 4.350 -0.001 0.000 0.297 142 T C -2.298 172.171 174.700 -0.386 0.000 1.640 142 T CA -1.578 60.402 62.100 -0.200 0.000 1.631 142 T CB 1.254 70.066 68.868 -0.093 0.000 0.928 142 T HN -0.091 nan 8.240 nan 0.000 0.688 143 P HA -0.104 nan 4.420 nan 0.000 0.215 143 P C 1.269 178.284 177.300 -0.474 0.000 1.153 143 P CA 1.117 63.803 63.100 -0.689 0.000 0.853 143 P CB 0.205 31.533 31.700 -0.621 0.000 0.788 144 N N -0.109 118.420 118.700 -0.285 0.000 2.106 144 N HA -0.142 4.598 4.740 -0.001 0.000 0.188 144 N C 2.016 177.421 175.510 -0.176 0.000 1.029 144 N CA 1.026 53.957 53.050 -0.198 0.000 0.848 144 N CB -0.747 37.658 38.487 -0.136 0.000 1.007 144 N HN 0.219 nan 8.380 nan 0.000 0.423 145 R N 0.991 121.401 120.500 -0.151 0.000 2.066 145 R HA 0.012 4.352 4.340 -0.001 0.000 0.232 145 R C 2.069 178.315 176.300 -0.091 0.000 1.131 145 R CA 1.373 57.435 56.100 -0.063 0.000 0.955 145 R CB -0.264 30.057 30.300 0.035 0.000 0.851 145 R HN 0.137 nan 8.270 nan 0.000 0.432 146 A N 1.481 124.079 122.820 -0.370 0.000 1.883 146 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 146 A C 2.063 179.528 177.584 -0.198 0.000 1.186 146 A CA 1.864 53.485 52.037 -0.694 0.000 0.624 146 A CB -0.474 17.715 19.000 -1.352 0.000 0.822 146 A HN 0.403 nan 8.150 nan 0.000 0.444 147 K N -0.781 119.536 120.400 -0.138 0.000 2.063 147 K HA -0.162 4.158 4.320 -0.001 0.000 0.208 147 K C 2.356 178.957 176.600 0.002 0.000 1.048 147 K CA 1.623 57.915 56.287 0.009 0.000 0.928 147 K CB -0.200 32.283 32.500 -0.029 0.000 0.713 147 K HN 0.422 nan 8.250 nan 0.000 0.442 148 R N 0.273 120.734 120.500 -0.065 0.000 2.081 148 R HA -0.103 4.236 4.340 -0.001 0.000 0.235 148 R C 2.310 178.645 176.300 0.058 0.000 1.131 148 R CA 1.322 57.346 56.100 -0.126 0.000 0.960 148 R CB -0.411 29.655 30.300 -0.390 0.000 0.856 148 R HN 0.028 nan 8.270 nan 0.000 0.436 149 V N 1.387 121.406 119.914 0.176 0.000 2.358 149 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 149 V C 2.273 178.491 176.094 0.207 0.000 1.047 149 V CA 1.643 64.083 62.300 0.234 0.000 1.035 149 V CB -0.376 31.709 31.823 0.436 0.000 0.658 149 V HN 0.268 nan 8.190 nan 0.000 0.452 150 I N 0.015 120.781 120.570 0.326 0.000 2.226 150 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 150 I C 2.538 178.792 176.117 0.228 0.000 1.100 150 I CA 1.900 63.421 61.300 0.369 0.000 1.374 150 I CB -0.590 37.592 38.000 0.303 0.000 1.057 150 I HN 0.305 nan 8.210 nan 0.000 0.413 151 T N -0.144 114.484 114.554 0.123 0.000 2.788 151 T HA -0.151 4.198 4.350 -0.001 0.000 0.268 151 T C 1.879 176.584 174.700 0.007 0.000 1.044 151 T CA 1.891 64.027 62.100 0.060 0.000 1.139 151 T CB -0.283 68.598 68.868 0.022 0.000 0.867 151 T HN 0.378 nan 8.240 nan 0.000 0.454 152 T N 1.615 116.151 114.554 -0.029 0.000 2.746 152 T HA -0.036 4.313 4.350 -0.001 0.000 0.267 152 T C 1.525 176.070 174.700 -0.259 0.000 1.039 152 T CA 0.987 62.976 62.100 -0.185 0.000 1.142 152 T CB -0.421 68.309 68.868 -0.231 0.000 0.866 152 T HN 0.264 nan 8.240 nan 0.000 0.444 153 F N 1.223 121.115 119.950 -0.096 0.000 2.146 153 F HA 0.122 4.649 4.527 -0.000 0.000 0.298 153 F C 2.582 178.261 175.800 -0.203 0.000 1.096 153 F CA 0.570 58.486 58.000 -0.140 0.000 1.275 153 F CB -0.429 38.595 39.000 0.041 0.000 1.008 153 F HN -0.037 nan 8.300 nan 0.000 0.480 154 R N -0.204 120.376 120.500 0.134 0.000 2.073 154 R HA -0.161 4.178 4.340 -0.001 0.000 0.234 154 R C 2.223 178.474 176.300 -0.081 0.000 1.134 154 R CA 2.157 58.315 56.100 0.097 0.000 0.952 154 R CB -0.445 29.925 30.300 0.117 0.000 0.850 154 R HN 0.437 nan 8.270 nan 0.000 0.433 155 T N -4.677 109.792 114.554 -0.141 0.000 3.039 155 T HA 0.157 4.506 4.350 -0.001 0.000 0.250 155 T C 1.306 175.830 174.700 -0.294 0.000 1.052 155 T CA 0.696 62.692 62.100 -0.173 0.000 1.125 155 T CB 0.585 69.394 68.868 -0.097 0.000 0.908 155 T HN 0.384 nan 8.240 nan 0.000 0.473 156 G N 1.743 110.312 108.800 -0.386 0.000 2.160 156 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.251 156 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.251 156 G C 0.245 174.912 174.900 -0.389 0.000 1.008 156 G CA 0.862 45.694 45.100 -0.446 0.000 0.724 156 G HN 1.270 nan 8.290 nan 0.000 0.514 157 T N -4.649 109.706 114.554 -0.333 0.000 2.888 157 T HA 0.596 4.945 4.350 -0.001 0.000 0.288 157 T C 0.360 174.888 174.700 -0.286 0.000 1.063 157 T CA -0.497 61.436 62.100 -0.278 0.000 1.010 157 T CB 1.336 70.146 68.868 -0.096 0.000 1.214 157 T HN 0.306 nan 8.240 nan 0.000 0.533 158 W N 0.322 121.624 121.300 0.002 0.000 3.325 158 W HA 0.256 4.915 4.660 -0.001 0.000 0.370 158 W C 0.858 177.438 176.519 0.101 0.000 1.169 158 W CA -0.594 56.788 57.345 0.063 0.000 1.874 158 W CB 0.069 29.547 29.460 0.030 0.000 1.076 158 W HN 0.727 nan 8.180 nan 0.000 0.684 159 D N 0.942 121.465 120.400 0.206 0.000 2.172 159 D HA -0.237 4.402 4.640 -0.001 0.000 0.196 159 D C 2.220 178.582 176.300 0.104 0.000 0.999 159 D CA 1.822 55.902 54.000 0.133 0.000 0.856 159 D CB -0.569 40.267 40.800 0.060 0.000 0.934 159 D HN 0.204 nan 8.370 nan 0.000 0.453 160 A N -0.597 122.270 122.820 0.079 0.000 2.121 160 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 160 A C 1.268 178.720 177.584 -0.220 0.000 1.154 160 A CA 0.819 52.800 52.037 -0.092 0.000 0.679 160 A CB -0.541 18.357 19.000 -0.170 0.000 0.795 160 A HN 0.290 nan 8.150 nan 0.000 0.458 161 Y N -0.435 119.927 120.300 0.105 0.000 2.467 161 Y HA 0.269 4.818 4.550 -0.001 0.000 0.250 161 Y C 0.810 176.740 175.900 0.051 0.000 1.155 161 Y CA -0.043 58.109 58.100 0.087 0.000 1.249 161 Y CB 0.330 38.866 38.460 0.127 0.000 1.146 161 Y HN 0.146 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.490 120.400 0.150 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.343 56.287 0.093 0.000 0.838 162 K CB 0.000 32.557 32.500 0.094 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543