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 1l94_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAVI 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 0.000 175.736 176.300 -0.940 0.000 1.140 1 M CA 0.000 54.771 55.300 -0.882 0.000 0.988 1 M CB 0.000 31.730 32.600 -1.449 0.000 1.302 2 N N 1.919 120.160 118.700 -0.764 0.000 3.039 2 N HA 0.492 5.232 4.740 -0.001 0.000 0.257 2 N C -0.098 175.242 175.510 -0.283 0.000 1.497 2 N CA -0.693 52.135 53.050 -0.370 0.000 0.861 2 N CB 0.328 38.763 38.487 -0.087 0.000 1.479 2 N HN 0.618 nan 8.380 nan 0.000 0.547 3 I N -0.257 120.272 120.570 -0.069 0.000 2.194 3 I HA -0.068 4.101 4.170 -0.001 0.000 0.246 3 I C 1.200 177.169 176.117 -0.247 0.000 1.093 3 I CA 1.498 62.706 61.300 -0.154 0.000 1.355 3 I CB -0.516 37.365 38.000 -0.198 0.000 1.046 3 I HN 0.606 nan 8.210 nan 0.000 0.413 4 F N 0.955 120.813 119.950 -0.153 0.000 2.102 4 F HA -0.188 4.338 4.527 -0.001 0.000 0.298 4 F C 2.513 178.337 175.800 0.039 0.000 1.105 4 F CA 1.959 59.900 58.000 -0.097 0.000 1.239 4 F CB -0.788 38.126 39.000 -0.144 0.000 0.991 4 F HN 0.123 nan 8.300 nan 0.000 0.474 5 E N -0.243 120.013 120.200 0.094 0.000 2.106 5 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 5 E C 2.195 178.734 176.600 -0.102 0.000 0.984 5 E CA 1.094 57.485 56.400 -0.015 0.000 0.806 5 E CB -0.271 29.353 29.700 -0.127 0.000 0.750 5 E HN 0.423 nan 8.360 nan 0.000 0.458 6 M N 0.728 120.181 119.600 -0.245 0.000 2.067 6 M HA -0.188 4.292 4.480 -0.001 0.000 0.260 6 M C 2.118 178.323 176.300 -0.159 0.000 1.069 6 M CA 1.559 56.621 55.300 -0.398 0.000 1.117 6 M CB -0.007 32.312 32.600 -0.468 0.000 1.334 6 M HN 0.136 nan 8.290 nan 0.000 0.407 7 L N -0.358 120.806 121.223 -0.099 0.000 2.141 7 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 7 L C 2.598 179.431 176.870 -0.062 0.000 1.094 7 L CA 1.146 55.932 54.840 -0.091 0.000 0.763 7 L CB -0.580 41.353 42.059 -0.210 0.000 0.908 7 L HN 0.345 nan 8.230 nan 0.000 0.437 8 R N 0.711 121.217 120.500 0.009 0.000 2.120 8 R HA -0.141 4.199 4.340 -0.001 0.000 0.234 8 R C 2.031 178.312 176.300 -0.031 0.000 1.123 8 R CA 1.498 57.551 56.100 -0.078 0.000 0.975 8 R CB -0.352 29.955 30.300 0.010 0.000 0.866 8 R HN 0.285 nan 8.270 nan 0.000 0.446 9 I N 0.295 120.882 120.570 0.029 0.000 2.286 9 I HA -0.194 3.976 4.170 -0.001 0.000 0.245 9 I C 1.336 177.511 176.117 0.096 0.000 1.104 9 I CA 1.272 62.621 61.300 0.082 0.000 1.397 9 I CB -0.182 37.931 38.000 0.187 0.000 1.072 9 I HN 0.189 nan 8.210 nan 0.000 0.417 10 D N 0.366 120.842 120.400 0.127 0.000 2.183 10 D HA -0.113 4.526 4.640 -0.001 0.000 0.203 10 D C 2.024 178.375 176.300 0.086 0.000 0.969 10 D CA 1.035 55.114 54.000 0.132 0.000 0.842 10 D CB 0.032 40.946 40.800 0.190 0.000 0.957 10 D HN 0.335 nan 8.370 nan 0.000 0.484 11 E N -0.043 120.184 120.200 0.045 0.000 2.340 11 E HA 0.230 4.580 4.350 -0.001 0.000 0.198 11 E C 1.380 177.987 176.600 0.011 0.000 0.961 11 E CA 0.480 56.917 56.400 0.063 0.000 0.905 11 E CB 0.868 30.609 29.700 0.069 0.000 0.884 11 E HN 0.173 nan 8.360 nan 0.000 0.491 12 G N 1.724 110.499 108.800 -0.041 0.000 2.693 12 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.226 12 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.226 12 G C -0.887 173.955 174.900 -0.096 0.000 1.354 12 G CA -0.105 44.953 45.100 -0.071 0.000 0.873 12 G HN 0.206 nan 8.290 nan 0.000 0.562 13 L N -0.341 120.823 121.223 -0.098 0.000 2.476 13 L HA 0.867 5.206 4.340 -0.001 0.000 0.269 13 L C -0.218 176.602 176.870 -0.083 0.000 0.965 13 L CA -0.617 54.176 54.840 -0.078 0.000 0.845 13 L CB 1.755 43.775 42.059 -0.066 0.000 1.259 13 L HN 0.798 nan 8.230 nan 0.000 0.403 14 R N 5.544 126.014 120.500 -0.051 0.000 2.532 14 R HA 0.475 4.814 4.340 -0.001 0.000 0.297 14 R C -0.028 176.315 176.300 0.073 0.000 0.984 14 R CA -0.690 55.379 56.100 -0.051 0.000 0.884 14 R CB 1.846 31.983 30.300 -0.272 0.000 1.182 14 R HN 0.738 nan 8.270 nan 0.000 0.442 15 L N 1.384 122.638 121.223 0.051 0.000 2.591 15 L HA 0.164 4.503 4.340 -0.001 0.000 0.228 15 L C 0.496 177.418 176.870 0.087 0.000 1.133 15 L CA 0.486 55.366 54.840 0.066 0.000 0.880 15 L CB -0.199 41.882 42.059 0.037 0.000 1.033 15 L HN 0.336 nan 8.230 nan 0.000 0.450 16 K N 0.702 121.174 120.400 0.119 0.000 2.318 16 K HA 0.451 4.770 4.320 -0.001 0.000 0.249 16 K C -0.324 176.406 176.600 0.216 0.000 0.942 16 K CA -0.597 55.766 56.287 0.127 0.000 0.808 16 K CB 1.541 34.096 32.500 0.091 0.000 1.189 16 K HN -0.121 nan 8.250 nan 0.000 0.428 17 I N 5.185 125.849 120.570 0.158 0.000 2.845 17 I HA -0.034 4.135 4.170 -0.001 0.000 0.296 17 I C -0.162 176.117 176.117 0.270 0.000 1.216 17 I CA 0.572 61.968 61.300 0.161 0.000 1.438 17 I CB -0.241 37.791 38.000 0.053 0.000 1.342 17 I HN 0.656 nan 8.210 nan 0.000 0.577 18 Y N 4.340 124.743 120.300 0.172 0.000 2.677 18 Y HA 0.654 5.203 4.550 -0.001 0.000 0.334 18 Y C -1.169 174.830 175.900 0.165 0.000 1.154 18 Y CA -1.637 56.554 58.100 0.151 0.000 1.070 18 Y CB 0.932 39.445 38.460 0.087 0.000 1.294 18 Y HN 0.254 nan 8.280 nan 0.000 0.475 19 K N 2.021 122.509 120.400 0.148 0.000 2.159 19 K HA 0.231 4.550 4.320 -0.001 0.000 0.266 19 K C -0.942 175.697 176.600 0.066 0.000 0.975 19 K CA -0.862 55.391 56.287 -0.056 0.000 0.865 19 K CB 1.247 33.680 32.500 -0.111 0.000 1.087 19 K HN 0.849 nan 8.250 nan 0.000 0.446 20 D N 0.577 120.941 120.400 -0.059 0.000 2.414 20 D HA -0.079 4.560 4.640 -0.001 0.000 0.259 20 D C 1.173 177.485 176.300 0.021 0.000 1.269 20 D CA -0.161 53.881 54.000 0.069 0.000 1.028 20 D CB 0.205 41.040 40.800 0.059 0.000 1.093 20 D HN 0.574 nan 8.370 nan 0.000 0.545 21 T N -2.783 111.797 114.554 0.044 0.000 2.897 21 T HA -0.154 4.195 4.350 -0.001 0.000 0.271 21 T C 1.052 175.703 174.700 -0.081 0.000 1.084 21 T CA 1.006 63.106 62.100 0.000 0.000 1.123 21 T CB -0.251 68.634 68.868 0.029 0.000 0.865 21 T HN 0.423 nan 8.240 nan 0.000 0.496 22 E N 0.746 120.847 120.200 -0.165 0.000 2.479 22 E HA 0.247 4.596 4.350 -0.001 0.000 0.193 22 E C 1.583 177.820 176.600 -0.605 0.000 1.049 22 E CA 0.540 56.722 56.400 -0.363 0.000 0.870 22 E CB 0.190 29.634 29.700 -0.427 0.000 0.944 22 E HN 0.752 nan 8.360 nan 0.000 0.492 23 G N 1.242 109.780 108.800 -0.436 0.000 2.141 23 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.242 23 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.242 23 G C -0.281 174.344 174.900 -0.458 0.000 0.982 23 G CA -0.046 44.811 45.100 -0.405 0.000 0.662 23 G HN 0.133 nan 8.290 nan 0.000 0.527 24 Y N -0.373 119.809 120.300 -0.197 0.000 2.320 24 Y HA 0.625 5.174 4.550 -0.001 0.000 0.324 24 Y C 0.741 176.473 175.900 -0.279 0.000 1.190 24 Y CA -2.036 55.920 58.100 -0.240 0.000 1.215 24 Y CB 0.449 38.834 38.460 -0.126 0.000 1.221 24 Y HN 0.152 nan 8.280 nan 0.000 0.486 25 Y N 1.572 121.917 120.300 0.074 0.000 2.650 25 Y HA 0.200 4.749 4.550 -0.001 0.000 0.331 25 Y C 0.656 176.467 175.900 -0.148 0.000 1.165 25 Y CA 0.166 58.229 58.100 -0.061 0.000 1.473 25 Y CB -0.146 38.301 38.460 -0.023 0.000 1.224 25 Y HN 0.519 nan 8.280 nan 0.000 0.533 26 T N 4.538 118.982 114.554 -0.183 0.000 2.865 26 T HA 0.749 5.099 4.350 -0.001 0.000 0.294 26 T C -1.137 173.373 174.700 -0.316 0.000 1.119 26 T CA -0.737 61.158 62.100 -0.342 0.000 1.007 26 T CB 2.167 70.666 68.868 -0.616 0.000 1.225 26 T HN 0.491 nan 8.240 nan 0.000 0.515 27 I N -0.703 119.862 120.570 -0.009 0.000 3.093 27 I HA 0.559 4.728 4.170 -0.001 0.000 0.308 27 I C 0.640 176.943 176.117 0.309 0.000 1.303 27 I CA 0.292 61.722 61.300 0.217 0.000 0.975 27 I CB 1.589 39.683 38.000 0.157 0.000 1.286 27 I HN 0.894 nan 8.210 nan 0.000 0.459 28 G N 4.291 113.254 108.800 0.272 0.000 2.591 28 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.298 28 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.298 28 G C -0.003 174.987 174.900 0.150 0.000 1.195 28 G CA 0.514 45.717 45.100 0.172 0.000 0.989 28 G HN 0.742 nan 8.290 nan 0.000 0.551 29 I N 2.676 123.295 120.570 0.080 0.000 2.325 29 I HA 0.480 4.650 4.170 -0.001 0.000 0.285 29 I C 1.407 177.644 176.117 0.201 0.000 1.128 29 I CA 0.841 62.104 61.300 -0.061 0.000 1.261 29 I CB 0.221 37.837 38.000 -0.639 0.000 1.529 29 I HN 1.723 nan 8.210 nan 0.000 0.557 30 G N 2.480 111.464 108.800 0.307 0.000 2.198 30 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.260 30 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.260 30 G C 0.197 175.244 174.900 0.246 0.000 1.025 30 G CA -0.006 45.316 45.100 0.371 0.000 0.769 30 G HN 0.724 nan 8.290 nan 0.000 0.507 31 H N -0.201 118.955 119.070 0.144 0.000 3.067 31 H HA 0.501 5.056 4.556 -0.001 0.000 0.265 31 H C 0.790 176.112 175.328 -0.010 0.000 1.234 31 H CA -0.792 55.283 56.048 0.045 0.000 1.452 31 H CB 0.195 30.006 29.762 0.081 0.000 1.527 31 H HN 0.369 nan 8.280 nan 0.000 0.486 32 L N 5.494 126.470 121.223 -0.411 0.000 2.559 32 L HA -0.004 4.335 4.340 -0.001 0.000 0.274 32 L C -0.056 176.622 176.870 -0.321 0.000 1.205 32 L CA 0.595 55.259 54.840 -0.292 0.000 0.907 32 L CB 0.189 42.099 42.059 -0.248 0.000 1.153 32 L HN 0.844 nan 8.230 nan 0.000 0.490 33 L N 3.093 124.251 121.223 -0.109 0.000 2.200 33 L HA 0.227 4.566 4.340 -0.001 0.000 0.200 33 L C 0.882 177.727 176.870 -0.041 0.000 1.072 33 L CA 0.852 55.677 54.840 -0.025 0.000 0.787 33 L CB -0.109 41.983 42.059 0.055 0.000 0.957 33 L HN 0.806 nan 8.230 nan 0.000 0.459 34 T N -1.947 112.590 114.554 -0.028 0.000 2.830 34 T HA 0.206 4.556 4.350 -0.001 0.000 0.322 34 T C -0.385 174.245 174.700 -0.116 0.000 1.501 34 T CA -0.659 61.408 62.100 -0.055 0.000 1.036 34 T CB 1.528 70.405 68.868 0.016 0.000 1.379 34 T HN -0.005 nan 8.240 nan 0.000 0.493 35 K N 1.060 121.311 120.400 -0.248 0.000 2.393 35 K HA 0.177 4.496 4.320 -0.001 0.000 0.193 35 K C 1.035 177.593 176.600 -0.071 0.000 1.026 35 K CA -0.020 55.996 56.287 -0.453 0.000 1.064 35 K CB 0.312 32.422 32.500 -0.650 0.000 0.833 35 K HN 0.531 nan 8.250 nan 0.000 0.521 36 S N 2.018 117.725 115.700 0.012 0.000 2.572 36 S HA 0.091 4.560 4.470 -0.001 0.000 0.279 36 S C -1.842 172.871 174.600 0.188 0.000 1.341 36 S CA -1.169 57.080 58.200 0.083 0.000 1.043 36 S CB 0.755 63.992 63.200 0.062 0.000 0.887 36 S HN -0.085 nan 8.310 nan 0.000 0.516 37 P HA 0.136 nan 4.420 nan 0.000 0.249 37 P C 0.021 177.505 177.300 0.307 0.000 1.229 37 P CA 0.156 63.375 63.100 0.198 0.000 0.788 37 P CB 0.016 31.782 31.700 0.110 0.000 1.072 38 S N 0.481 116.316 115.700 0.226 0.000 2.465 38 S HA 0.187 4.656 4.470 -0.001 0.000 0.279 38 S C 1.022 175.624 174.600 0.003 0.000 1.201 38 S CA -0.666 57.612 58.200 0.129 0.000 1.053 38 S CB 0.134 63.366 63.200 0.052 0.000 0.953 38 S HN -0.112 nan 8.310 nan 0.000 0.488 39 L N 5.917 127.066 121.223 -0.124 0.000 2.265 39 L HA 0.038 4.377 4.340 -0.001 0.000 0.215 39 L C 1.796 178.489 176.870 -0.294 0.000 1.117 39 L CA 1.705 56.246 54.840 -0.497 0.000 0.782 39 L CB -0.533 41.324 42.059 -0.337 0.000 0.914 39 L HN 0.663 nan 8.230 nan 0.000 0.441 40 N N -0.112 118.504 118.700 -0.139 0.000 2.250 40 N HA -0.032 4.707 4.740 -0.001 0.000 0.181 40 N C 1.837 177.300 175.510 -0.079 0.000 1.017 40 N CA 1.274 54.270 53.050 -0.091 0.000 0.866 40 N CB -0.192 38.268 38.487 -0.046 0.000 0.985 40 N HN 0.479 nan 8.380 nan 0.000 0.429 41 A N 1.140 123.924 122.820 -0.060 0.000 1.933 41 A HA 0.001 4.320 4.320 -0.001 0.000 0.218 41 A C 2.340 179.892 177.584 -0.055 0.000 1.175 41 A CA 1.827 53.843 52.037 -0.035 0.000 0.628 41 A CB -0.601 18.398 19.000 -0.001 0.000 0.814 41 A HN 0.313 nan 8.150 nan 0.000 0.444 42 A N -0.315 122.432 122.820 -0.122 0.000 1.898 42 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 42 A C 2.104 179.618 177.584 -0.117 0.000 1.181 42 A CA 1.764 53.712 52.037 -0.148 0.000 0.620 42 A CB -0.369 18.390 19.000 -0.402 0.000 0.819 42 A HN 0.516 nan 8.150 nan 0.000 0.442 43 K N -0.430 119.889 120.400 -0.136 0.000 2.097 43 K HA -0.086 4.233 4.320 -0.001 0.000 0.205 43 K C 2.442 179.014 176.600 -0.045 0.000 1.050 43 K CA 1.253 57.490 56.287 -0.083 0.000 0.938 43 K CB -0.167 32.285 32.500 -0.081 0.000 0.718 43 K HN 0.449 nan 8.250 nan 0.000 0.442 44 S N 0.885 116.559 115.700 -0.043 0.000 2.356 44 S HA -0.160 4.309 4.470 -0.001 0.000 0.223 44 S C 1.809 176.402 174.600 -0.012 0.000 1.032 44 S CA 1.219 59.405 58.200 -0.024 0.000 1.005 44 S CB -0.094 63.092 63.200 -0.023 0.000 0.867 44 S HN 0.197 nan 8.310 nan 0.000 0.449 45 E N 0.859 121.053 120.200 -0.009 0.000 2.077 45 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 45 E C 2.107 178.721 176.600 0.024 0.000 0.989 45 E CA 0.894 57.301 56.400 0.011 0.000 0.800 45 E CB -0.698 29.012 29.700 0.016 0.000 0.746 45 E HN 0.462 nan 8.360 nan 0.000 0.452 46 L N 2.094 123.326 121.223 0.015 0.000 1.990 46 L HA -0.217 4.122 4.340 -0.001 0.000 0.213 46 L C 1.625 178.499 176.870 0.007 0.000 1.072 46 L CA 2.043 56.895 54.840 0.020 0.000 0.755 46 L CB -0.639 41.425 42.059 0.009 0.000 0.889 46 L HN -0.051 nan 8.230 nan 0.000 0.432 47 D N -0.523 119.876 120.400 -0.001 0.000 2.117 47 D HA -0.229 4.411 4.640 -0.001 0.000 0.197 47 D C 2.166 178.465 176.300 -0.001 0.000 0.987 47 D CA 1.423 55.421 54.000 -0.003 0.000 0.829 47 D CB -0.105 40.691 40.800 -0.007 0.000 0.961 47 D HN 0.410 nan 8.370 nan 0.000 0.460 48 K N 0.612 121.014 120.400 0.002 0.000 2.063 48 K HA -0.110 4.209 4.320 -0.001 0.000 0.208 48 K C 1.967 178.570 176.600 0.006 0.000 1.048 48 K CA 1.370 57.659 56.287 0.005 0.000 0.928 48 K CB -0.030 32.475 32.500 0.008 0.000 0.713 48 K HN 0.034 nan 8.250 nan 0.000 0.442 49 A N 0.812 123.637 122.820 0.009 0.000 1.930 49 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 49 A C 1.908 179.478 177.584 -0.024 0.000 1.175 49 A CA 1.128 53.162 52.037 -0.004 0.000 0.627 49 A CB -0.259 18.737 19.000 -0.006 0.000 0.815 49 A HN 0.294 nan 8.150 nan 0.000 0.443 50 I N -1.452 119.107 120.570 -0.019 0.000 3.228 50 I HA 0.118 4.287 4.170 -0.001 0.000 0.279 50 I C 1.786 177.898 176.117 -0.008 0.000 1.221 50 I CA 1.261 62.551 61.300 -0.017 0.000 1.458 50 I CB -1.308 36.684 38.000 -0.013 0.000 1.105 50 I HN 0.513 nan 8.210 nan 0.000 0.445 51 G N 2.787 111.583 108.800 -0.005 0.000 2.137 51 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.237 51 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.237 51 G C 0.393 175.291 174.900 -0.003 0.000 1.002 51 G CA 0.531 45.629 45.100 -0.003 0.000 0.702 51 G HN 0.599 nan 8.290 nan 0.000 0.515 52 R N -1.863 118.635 120.500 -0.003 0.000 2.733 52 R HA 0.528 4.867 4.340 -0.001 0.000 0.272 52 R C -1.100 175.198 176.300 -0.003 0.000 1.029 52 R CA -0.880 55.219 56.100 -0.002 0.000 0.888 52 R CB 0.269 30.568 30.300 -0.001 0.000 1.251 52 R HN 0.021 nan 8.270 nan 0.000 0.464 53 N N 0.476 119.175 118.700 -0.003 0.000 2.402 53 N HA 0.057 4.796 4.740 -0.001 0.000 0.252 53 N C 0.520 176.028 175.510 -0.003 0.000 1.118 53 N CA 0.220 53.267 53.050 -0.004 0.000 0.945 53 N CB 1.334 39.819 38.487 -0.004 0.000 1.147 53 N HN 0.677 nan 8.380 nan 0.000 0.495 54 T N 0.008 114.560 114.554 -0.003 0.000 3.037 54 T HA 0.072 4.421 4.350 -0.001 0.000 0.252 54 T C 0.855 175.555 174.700 -0.001 0.000 1.073 54 T CA -0.092 62.008 62.100 -0.000 0.000 1.091 54 T CB -0.030 68.839 68.868 0.002 0.000 0.935 54 T HN 0.487 nan 8.240 nan 0.000 0.488 55 N N 1.055 119.751 118.700 -0.006 0.000 2.747 55 N HA -0.165 4.575 4.740 -0.001 0.000 0.249 55 N C 0.962 176.469 175.510 -0.006 0.000 1.107 55 N CA 1.439 54.485 53.050 -0.007 0.000 0.707 55 N CB -1.630 36.855 38.487 -0.003 0.000 1.054 55 N HN 1.150 nan 8.380 nan 0.000 0.555 56 G N -2.947 105.849 108.800 -0.007 0.000 2.162 56 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.260 56 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.260 56 G C -0.064 174.849 174.900 0.022 0.000 0.976 56 G CA 0.511 45.610 45.100 -0.001 0.000 0.655 56 G HN 0.794 nan 8.290 nan 0.000 0.533 57 V N 1.492 121.419 119.914 0.020 0.000 2.735 57 V HA 0.812 4.932 4.120 -0.001 0.000 0.310 57 V C 0.431 176.540 176.094 0.026 0.000 1.061 57 V CA -0.364 61.954 62.300 0.030 0.000 0.913 57 V CB 1.975 33.813 31.823 0.025 0.000 1.005 57 V HN 0.747 nan 8.190 nan 0.000 0.428 58 I N 0.784 121.374 120.570 0.033 0.000 3.145 58 I HA 0.891 5.060 4.170 -0.001 0.000 0.313 58 I C 0.125 176.257 176.117 0.026 0.000 1.122 58 I CA -0.630 60.686 61.300 0.027 0.000 0.987 58 I CB 2.544 40.561 38.000 0.029 0.000 1.236 58 I HN 0.655 nan 8.210 nan 0.000 0.453 59 T N -1.089 113.477 114.554 0.021 0.000 2.912 59 T HA 0.338 4.688 4.350 -0.001 0.000 0.280 59 T C 0.756 175.470 174.700 0.023 0.000 0.989 59 T CA -0.492 61.620 62.100 0.019 0.000 0.995 59 T CB 1.815 70.691 68.868 0.014 0.000 1.077 59 T HN 0.888 nan 8.240 nan 0.000 0.531 60 K N 0.152 120.564 120.400 0.020 0.000 2.032 60 K HA -0.188 4.131 4.320 -0.001 0.000 0.209 60 K C 1.556 178.175 176.600 0.032 0.000 1.048 60 K CA 2.038 58.339 56.287 0.023 0.000 0.927 60 K CB -0.359 32.151 32.500 0.016 0.000 0.712 60 K HN 0.619 nan 8.250 nan 0.000 0.441 61 D N 0.563 120.978 120.400 0.025 0.000 2.104 61 D HA -0.162 4.478 4.640 -0.001 0.000 0.194 61 D C 1.736 178.056 176.300 0.034 0.000 0.994 61 D CA 1.319 55.335 54.000 0.026 0.000 0.830 61 D CB -0.112 40.697 40.800 0.015 0.000 0.959 61 D HN 0.366 nan 8.370 nan 0.000 0.452 62 E N 0.316 120.532 120.200 0.027 0.000 2.077 62 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 62 E C 2.084 178.705 176.600 0.035 0.000 0.989 62 E CA 0.975 57.388 56.400 0.022 0.000 0.800 62 E CB -0.059 29.649 29.700 0.013 0.000 0.746 62 E HN 0.210 nan 8.360 nan 0.000 0.452 63 A N 1.269 124.118 122.820 0.048 0.000 1.933 63 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 63 A C 1.890 179.550 177.584 0.127 0.000 1.175 63 A CA 1.496 53.575 52.037 0.071 0.000 0.628 63 A CB -0.346 18.689 19.000 0.058 0.000 0.814 63 A HN 0.154 nan 8.150 nan 0.000 0.444 64 E N -0.753 119.524 120.200 0.129 0.000 2.152 64 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 64 E C 2.018 178.739 176.600 0.201 0.000 0.983 64 E CA 1.128 57.654 56.400 0.210 0.000 0.818 64 E CB -0.038 29.748 29.700 0.144 0.000 0.758 64 E HN 0.662 nan 8.360 nan 0.000 0.467 65 K N 0.965 121.435 120.400 0.116 0.000 2.025 65 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 65 K C 2.004 178.666 176.600 0.103 0.000 1.049 65 K CA 0.838 57.176 56.287 0.085 0.000 0.933 65 K CB 0.000 32.524 32.500 0.040 0.000 0.714 65 K HN 0.045 nan 8.250 nan 0.000 0.438 66 L N 0.199 121.469 121.223 0.078 0.000 2.042 66 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 66 L C 2.429 179.448 176.870 0.247 0.000 1.076 66 L CA 1.076 55.935 54.840 0.031 0.000 0.749 66 L CB -0.572 41.387 42.059 -0.166 0.000 0.893 66 L HN 0.225 nan 8.230 nan 0.000 0.432 67 F N 1.562 121.606 119.950 0.158 0.000 2.095 67 F HA -0.236 4.290 4.527 -0.001 0.000 0.298 67 F C 2.491 178.474 175.800 0.305 0.000 1.104 67 F CA 1.518 59.682 58.000 0.273 0.000 1.232 67 F CB -0.640 38.510 39.000 0.251 0.000 0.987 67 F HN 0.126 nan 8.300 nan 0.000 0.475 68 N N 0.546 119.401 118.700 0.259 0.000 2.069 68 N HA -0.217 4.522 4.740 -0.001 0.000 0.191 68 N C 1.856 177.451 175.510 0.142 0.000 1.031 68 N CA 1.755 54.912 53.050 0.178 0.000 0.852 68 N CB -0.624 37.925 38.487 0.103 0.000 1.018 68 N HN 0.524 nan 8.380 nan 0.000 0.423 69 Q N 0.389 120.269 119.800 0.134 0.000 2.096 69 Q HA -0.128 4.211 4.340 -0.001 0.000 0.204 69 Q C 1.205 177.278 176.000 0.121 0.000 0.982 69 Q CA 1.246 57.112 55.803 0.105 0.000 0.850 69 Q CB -0.057 28.731 28.738 0.082 0.000 0.901 69 Q HN 0.345 nan 8.270 nan 0.000 0.422 70 D N -0.116 120.402 120.400 0.196 0.000 2.144 70 D HA -0.112 4.527 4.640 -0.001 0.000 0.199 70 D C 1.957 178.381 176.300 0.207 0.000 0.984 70 D CA 0.883 55.008 54.000 0.209 0.000 0.834 70 D CB -0.099 40.889 40.800 0.313 0.000 0.955 70 D HN 0.055 nan 8.370 nan 0.000 0.465 71 V N 0.867 120.869 119.914 0.146 0.000 2.379 71 V HA -0.206 3.914 4.120 -0.001 0.000 0.245 71 V C 2.085 178.161 176.094 -0.029 0.000 1.044 71 V CA 1.654 63.928 62.300 -0.042 0.000 1.036 71 V CB -0.423 31.069 31.823 -0.552 0.000 0.664 71 V HN 0.076 nan 8.190 nan 0.000 0.453 72 D N 0.509 120.917 120.400 0.014 0.000 2.092 72 D HA -0.173 4.466 4.640 -0.001 0.000 0.193 72 D C 2.141 178.446 176.300 0.007 0.000 0.994 72 D CA 1.686 55.698 54.000 0.020 0.000 0.828 72 D CB -0.175 40.651 40.800 0.044 0.000 0.963 72 D HN 0.352 nan 8.370 nan 0.000 0.450 73 A N 0.395 123.228 122.820 0.022 0.000 1.933 73 A HA 0.007 4.327 4.320 -0.001 0.000 0.218 73 A C 2.349 179.927 177.584 -0.010 0.000 1.175 73 A CA 2.275 54.315 52.037 0.006 0.000 0.628 73 A CB -1.088 17.921 19.000 0.014 0.000 0.814 73 A HN 0.335 nan 8.150 nan 0.000 0.444 74 A N -0.401 122.425 122.820 0.009 0.000 1.865 74 A HA -0.054 4.265 4.320 -0.001 0.000 0.217 74 A C 2.239 179.793 177.584 -0.051 0.000 1.191 74 A CA 1.969 54.010 52.037 0.006 0.000 0.623 74 A CB -1.176 17.877 19.000 0.089 0.000 0.826 74 A HN 0.449 nan 8.150 nan 0.000 0.444 75 V N 0.074 119.949 119.914 -0.066 0.000 2.252 75 V HA -0.332 3.788 4.120 -0.001 0.000 0.249 75 V C 2.673 178.670 176.094 -0.161 0.000 1.056 75 V CA 2.478 64.695 62.300 -0.139 0.000 1.022 75 V CB -0.894 30.874 31.823 -0.090 0.000 0.641 75 V HN 0.529 nan 8.190 nan 0.000 0.445 76 R N -0.048 120.398 120.500 -0.090 0.000 2.096 76 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 76 R C 2.484 178.737 176.300 -0.079 0.000 1.127 76 R CA 1.396 57.451 56.100 -0.075 0.000 0.968 76 R CB -0.816 29.461 30.300 -0.039 0.000 0.861 76 R HN 0.619 nan 8.270 nan 0.000 0.440 77 G N 1.143 109.899 108.800 -0.072 0.000 2.418 77 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.217 77 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.217 77 G C 1.438 176.287 174.900 -0.085 0.000 1.158 77 G CA 0.567 45.629 45.100 -0.064 0.000 0.771 77 G HN 0.164 nan 8.290 nan 0.000 0.545 78 I N 0.468 120.958 120.570 -0.133 0.000 2.208 78 I HA -0.155 4.015 4.170 -0.001 0.000 0.245 78 I C 2.508 178.523 176.117 -0.170 0.000 1.097 78 I CA 0.874 62.069 61.300 -0.174 0.000 1.363 78 I CB -0.131 37.662 38.000 -0.345 0.000 1.051 78 I HN 0.118 nan 8.210 nan 0.000 0.413 79 L N -0.260 120.846 121.223 -0.195 0.000 2.465 79 L HA -0.078 4.261 4.340 -0.001 0.000 0.224 79 L C 2.360 179.190 176.870 -0.066 0.000 1.145 79 L CA 0.745 55.506 54.840 -0.133 0.000 0.834 79 L CB -0.433 41.551 42.059 -0.126 0.000 0.944 79 L HN 0.153 nan 8.230 nan 0.000 0.451 80 R N -0.586 119.877 120.500 -0.061 0.000 2.290 80 R HA 0.088 4.427 4.340 -0.001 0.000 0.197 80 R C 0.607 176.891 176.300 -0.027 0.000 0.913 80 R CA -0.136 55.943 56.100 -0.036 0.000 1.040 80 R CB 0.249 30.528 30.300 -0.035 0.000 0.992 80 R HN 0.225 nan 8.270 nan 0.000 0.500 81 N N 0.557 119.237 118.700 -0.032 0.000 2.444 81 N HA 0.070 4.809 4.740 -0.001 0.000 0.271 81 N C 0.362 175.868 175.510 -0.007 0.000 1.069 81 N CA 0.125 53.164 53.050 -0.019 0.000 0.965 81 N CB 1.802 40.276 38.487 -0.022 0.000 1.092 81 N HN 0.031 nan 8.380 nan 0.000 0.476 82 A N 4.170 126.990 122.820 -0.001 0.000 2.067 82 A HA -0.089 4.230 4.320 -0.001 0.000 0.219 82 A C 1.856 179.447 177.584 0.012 0.000 1.158 82 A CA 1.314 53.355 52.037 0.005 0.000 0.661 82 A CB 0.046 19.048 19.000 0.004 0.000 0.801 82 A HN 0.699 nan 8.150 nan 0.000 0.452 83 K N -0.708 119.700 120.400 0.013 0.000 2.262 83 K HA 0.298 4.617 4.320 -0.001 0.000 0.200 83 K C 1.588 178.206 176.600 0.029 0.000 1.049 83 K CA 0.458 56.757 56.287 0.020 0.000 0.979 83 K CB -0.058 32.454 32.500 0.020 0.000 0.773 83 K HN 0.449 nan 8.250 nan 0.000 0.474 84 L N 0.217 121.456 121.223 0.026 0.000 2.168 84 L HA 0.042 4.381 4.340 -0.001 0.000 0.203 84 L C 2.301 179.214 176.870 0.071 0.000 1.078 84 L CA 0.708 55.573 54.840 0.041 0.000 0.780 84 L CB -0.267 41.801 42.059 0.014 0.000 0.939 84 L HN 0.076 nan 8.230 nan 0.000 0.451 85 K N 0.726 121.152 120.400 0.043 0.000 2.059 85 K HA -0.195 4.125 4.320 -0.001 0.000 0.212 85 K C -0.579 176.090 176.600 0.116 0.000 1.050 85 K CA 1.874 58.200 56.287 0.067 0.000 0.927 85 K CB -0.758 31.759 32.500 0.028 0.000 0.714 85 K HN 0.168 nan 8.250 nan 0.000 0.447 86 P HA -0.113 nan 4.420 nan 0.000 0.217 86 P C 1.421 178.774 177.300 0.089 0.000 1.150 86 P CA 0.944 64.088 63.100 0.074 0.000 0.832 86 P CB 0.030 31.757 31.700 0.045 0.000 0.787 87 V N -1.073 118.902 119.914 0.101 0.000 2.270 87 V HA -0.266 3.854 4.120 -0.001 0.000 0.245 87 V C 2.421 178.604 176.094 0.148 0.000 1.043 87 V CA 1.725 64.090 62.300 0.107 0.000 1.014 87 V CB -1.522 30.359 31.823 0.098 0.000 0.645 87 V HN -0.012 nan 8.190 nan 0.000 0.447 88 Y N 1.519 121.852 120.300 0.055 0.000 2.081 88 Y HA -0.310 4.238 4.550 -0.002 0.000 0.280 88 Y C 2.458 178.390 175.900 0.053 0.000 1.163 88 Y CA 2.265 60.400 58.100 0.057 0.000 1.135 88 Y CB -0.370 38.114 38.460 0.040 0.000 0.970 88 Y HN 0.314 nan 8.280 nan 0.000 0.498 89 D N -0.818 119.700 120.400 0.198 0.000 2.182 89 D HA -0.177 4.462 4.640 -0.001 0.000 0.201 89 D C 2.371 178.694 176.300 0.039 0.000 0.986 89 D CA 1.671 55.736 54.000 0.108 0.000 0.847 89 D CB -0.530 40.335 40.800 0.109 0.000 0.942 89 D HN 0.484 nan 8.370 nan 0.000 0.467 90 S N -0.669 115.061 115.700 0.050 0.000 2.522 90 S HA 0.007 4.476 4.470 -0.001 0.000 0.227 90 S C 0.985 175.617 174.600 0.053 0.000 0.986 90 S CA -0.057 58.172 58.200 0.048 0.000 0.929 90 S CB -0.121 63.113 63.200 0.056 0.000 0.769 90 S HN 0.091 nan 8.310 nan 0.000 0.529 91 L N 2.491 123.717 121.223 0.005 0.000 2.387 91 L HA 0.423 4.762 4.340 -0.001 0.000 0.266 91 L C 0.501 177.325 176.870 -0.077 0.000 1.059 91 L CA -1.062 53.782 54.840 0.006 0.000 0.801 91 L CB 0.654 42.695 42.059 -0.031 0.000 1.223 91 L HN 0.351 nan 8.230 nan 0.000 0.456 92 D N 0.693 121.046 120.400 -0.078 0.000 2.398 92 D HA 0.087 4.727 4.640 -0.001 0.000 0.247 92 D C 0.743 176.937 176.300 -0.178 0.000 1.227 92 D CA -0.136 53.795 54.000 -0.116 0.000 0.980 92 D CB 1.409 42.136 40.800 -0.123 0.000 1.106 92 D HN 0.567 nan 8.370 nan 0.000 0.493 93 A N 0.656 123.388 122.820 -0.147 0.000 1.940 93 A HA -0.117 4.202 4.320 -0.001 0.000 0.219 93 A C 2.375 179.841 177.584 -0.197 0.000 1.176 93 A CA 1.616 53.572 52.037 -0.134 0.000 0.631 93 A CB -0.894 18.080 19.000 -0.044 0.000 0.814 93 A HN 0.443 nan 8.150 nan 0.000 0.446 94 V N 0.025 119.750 119.914 -0.315 0.000 2.270 94 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 94 V C 2.599 178.351 176.094 -0.570 0.000 1.043 94 V CA 2.202 64.135 62.300 -0.613 0.000 1.014 94 V CB -0.862 30.459 31.823 -0.837 0.000 0.645 94 V HN 0.535 nan 8.190 nan 0.000 0.447 95 R N -0.145 120.088 120.500 -0.444 0.000 2.096 95 R HA -0.127 4.213 4.340 -0.001 0.000 0.235 95 R C 2.513 178.658 176.300 -0.258 0.000 1.127 95 R CA 1.317 57.195 56.100 -0.370 0.000 0.968 95 R CB -0.397 29.770 30.300 -0.223 0.000 0.861 95 R HN 0.492 nan 8.270 nan 0.000 0.440 96 R N 0.550 120.894 120.500 -0.259 0.000 2.091 96 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 96 R C 2.384 178.640 176.300 -0.075 0.000 1.136 96 R CA 1.535 57.467 56.100 -0.279 0.000 0.959 96 R CB -0.481 29.496 30.300 -0.538 0.000 0.856 96 R HN 0.226 nan 8.270 nan 0.000 0.437 97 A N 1.247 123.992 122.820 -0.125 0.000 1.940 97 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 97 A C 2.378 179.884 177.584 -0.130 0.000 1.176 97 A CA 1.785 53.787 52.037 -0.059 0.000 0.631 97 A CB -0.634 18.396 19.000 0.050 0.000 0.814 97 A HN 0.430 nan 8.150 nan 0.000 0.446 98 A N -0.648 121.975 122.820 -0.329 0.000 1.902 98 A HA 0.005 4.324 4.320 -0.001 0.000 0.217 98 A C 2.213 179.688 177.584 -0.182 0.000 1.181 98 A CA 1.781 53.517 52.037 -0.501 0.000 0.623 98 A CB -0.855 17.275 19.000 -1.449 0.000 0.818 98 A HN 0.408 nan 8.150 nan 0.000 0.443 99 V N 0.209 120.150 119.914 0.045 0.000 2.427 99 V HA -0.242 3.878 4.120 -0.001 0.000 0.248 99 V C 2.387 178.556 176.094 0.126 0.000 1.051 99 V CA 1.880 64.318 62.300 0.230 0.000 1.048 99 V CB -0.679 31.343 31.823 0.330 0.000 0.666 99 V HN 0.569 nan 8.190 nan 0.000 0.456 100 I N 0.508 121.147 120.570 0.115 0.000 2.226 100 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 100 I C 2.564 178.721 176.117 0.068 0.000 1.100 100 I CA 1.547 62.895 61.300 0.080 0.000 1.374 100 I CB -0.559 37.474 38.000 0.053 0.000 1.057 100 I HN 0.386 nan 8.210 nan 0.000 0.413 101 N N 1.500 120.217 118.700 0.030 0.000 2.043 101 N HA -0.199 4.541 4.740 -0.001 0.000 0.193 101 N C 1.980 177.558 175.510 0.113 0.000 1.037 101 N CA 1.824 54.905 53.050 0.052 0.000 0.851 101 N CB -0.125 38.386 38.487 0.040 0.000 1.027 101 N HN 0.266 nan 8.380 nan 0.000 0.422 102 M N 0.064 119.687 119.600 0.038 0.000 2.108 102 M HA -0.152 4.328 4.480 -0.001 0.000 0.261 102 M C 2.257 178.526 176.300 -0.053 0.000 1.066 102 M CA 1.190 56.431 55.300 -0.100 0.000 1.107 102 M CB -0.264 32.151 32.600 -0.309 0.000 1.356 102 M HN -0.043 nan 8.290 nan 0.000 0.406 103 V N -0.152 119.767 119.914 0.009 0.000 2.343 103 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 103 V C 2.120 178.264 176.094 0.083 0.000 1.051 103 V CA 1.899 64.212 62.300 0.021 0.000 1.036 103 V CB -0.776 31.057 31.823 0.016 0.000 0.654 103 V HN 0.375 nan 8.190 nan 0.000 0.451 104 F N 0.524 120.469 119.950 -0.007 0.000 2.161 104 F HA -0.242 4.284 4.527 -0.002 0.000 0.300 104 F C 2.547 178.373 175.800 0.043 0.000 1.089 104 F CA 2.365 60.381 58.000 0.027 0.000 1.282 104 F CB -0.104 38.930 39.000 0.056 0.000 1.010 104 F HN 0.143 nan 8.300 nan 0.000 0.485 105 Q N -0.026 119.952 119.800 0.296 0.000 2.096 105 Q HA -0.129 4.211 4.340 -0.001 0.000 0.197 105 Q C 1.880 177.939 176.000 0.099 0.000 0.964 105 Q CA 1.684 57.624 55.803 0.228 0.000 0.838 105 Q CB -0.012 28.887 28.738 0.267 0.000 0.906 105 Q HN 0.613 nan 8.270 nan 0.000 0.444 106 M N -2.425 117.195 119.600 0.034 0.000 2.300 106 M HA 0.411 4.890 4.480 -0.001 0.000 0.313 106 M C 0.246 176.542 176.300 -0.007 0.000 0.988 106 M CA 0.431 55.740 55.300 0.015 0.000 1.012 106 M CB 1.511 34.108 32.600 -0.006 0.000 1.586 106 M HN 0.096 nan 8.290 nan 0.000 0.562 107 G N 2.149 110.933 108.800 -0.027 0.000 2.716 107 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.686 107 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.686 107 G C -0.067 174.819 174.900 -0.024 0.000 1.337 107 G CA 0.110 45.189 45.100 -0.035 0.000 0.829 107 G HN 0.630 nan 8.290 nan 0.000 0.599 108 E N -0.252 119.933 120.200 -0.025 0.000 2.118 108 E HA -0.163 4.186 4.350 -0.001 0.000 0.195 108 E C 2.445 179.044 176.600 -0.001 0.000 0.992 108 E CA 2.091 58.480 56.400 -0.018 0.000 0.804 108 E CB -0.187 29.499 29.700 -0.025 0.000 0.741 108 E HN 0.642 nan 8.360 nan 0.000 0.458 109 T N -0.122 114.433 114.554 0.002 0.000 2.708 109 T HA -0.104 4.245 4.350 -0.001 0.000 0.266 109 T C 1.725 176.453 174.700 0.046 0.000 1.037 109 T CA 1.163 63.273 62.100 0.017 0.000 1.146 109 T CB -0.667 68.207 68.868 0.009 0.000 0.865 109 T HN 0.411 nan 8.240 nan 0.000 0.435 110 G N 1.316 110.147 108.800 0.053 0.000 2.459 110 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.217 110 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.217 110 G C 1.711 176.731 174.900 0.199 0.000 1.183 110 G CA 1.081 46.248 45.100 0.111 0.000 0.776 110 G HN 0.435 nan 8.290 nan 0.000 0.552 111 V N 1.661 121.613 119.914 0.063 0.000 2.343 111 V HA -0.117 4.003 4.120 -0.001 0.000 0.247 111 V C 3.330 179.501 176.094 0.127 0.000 1.051 111 V CA 1.933 64.225 62.300 -0.013 0.000 1.036 111 V CB -0.931 30.808 31.823 -0.141 0.000 0.654 111 V HN 0.484 nan 8.190 nan 0.000 0.451 112 A N 0.606 123.476 122.820 0.083 0.000 2.076 112 A HA -0.093 4.227 4.320 -0.001 0.000 0.220 112 A C 2.263 179.907 177.584 0.101 0.000 1.160 112 A CA 1.680 53.761 52.037 0.074 0.000 0.653 112 A CB -0.938 18.085 19.000 0.038 0.000 0.801 112 A HN 0.571 nan 8.150 nan 0.000 0.455 113 G N -2.031 106.853 108.800 0.140 0.000 2.679 113 G HA2 0.093 4.052 3.960 -0.001 0.000 0.212 113 G HA3 0.093 4.052 3.960 -0.001 0.000 0.212 113 G C 0.381 175.303 174.900 0.037 0.000 1.137 113 G CA 0.022 45.167 45.100 0.075 0.000 0.787 113 G HN 0.382 nan 8.290 nan 0.000 0.534 114 F N 2.194 122.123 119.950 -0.035 0.000 2.833 114 F HA 0.230 4.756 4.527 -0.002 0.000 0.327 114 F C 2.013 177.790 175.800 -0.038 0.000 1.184 114 F CA -0.456 57.521 58.000 -0.038 0.000 1.328 114 F CB -0.509 38.451 39.000 -0.067 0.000 1.440 114 F HN -0.070 nan 8.300 nan 0.000 0.569 115 T N -0.359 114.231 114.554 0.061 0.000 2.565 115 T HA -0.300 4.050 4.350 -0.001 0.000 0.265 115 T C 2.016 176.729 174.700 0.022 0.000 1.082 115 T CA 2.068 64.187 62.100 0.031 0.000 1.173 115 T CB -0.131 68.737 68.868 0.000 0.000 0.864 115 T HN 0.356 nan 8.240 nan 0.000 0.425 116 N N 1.078 119.783 118.700 0.008 0.000 2.120 116 N HA -0.047 4.692 4.740 -0.001 0.000 0.188 116 N C 2.208 177.722 175.510 0.007 0.000 1.024 116 N CA 1.235 54.285 53.050 -0.001 0.000 0.852 116 N CB -0.650 37.829 38.487 -0.013 0.000 1.003 116 N HN 0.315 nan 8.380 nan 0.000 0.424 117 S N 1.396 117.121 115.700 0.042 0.000 2.368 117 S HA 0.038 4.507 4.470 -0.001 0.000 0.225 117 S C 2.175 176.759 174.600 -0.028 0.000 1.030 117 S CA 0.568 58.785 58.200 0.029 0.000 0.999 117 S CB -0.266 63.002 63.200 0.113 0.000 0.844 117 S HN 0.240 nan 8.310 nan 0.000 0.459 118 L N 1.056 122.278 121.223 -0.000 0.000 2.083 118 L HA -0.094 4.245 4.340 -0.001 0.000 0.209 118 L C 2.764 179.618 176.870 -0.026 0.000 1.083 118 L CA 1.282 56.110 54.840 -0.020 0.000 0.752 118 L CB -0.448 41.621 42.059 0.016 0.000 0.899 118 L HN 0.269 nan 8.230 nan 0.000 0.433 119 R N 0.300 120.786 120.500 -0.022 0.000 2.092 119 R HA -0.127 4.212 4.340 -0.001 0.000 0.231 119 R C 2.276 178.537 176.300 -0.064 0.000 1.119 119 R CA 1.251 57.330 56.100 -0.035 0.000 0.970 119 R CB -0.092 30.192 30.300 -0.028 0.000 0.864 119 R HN 0.291 nan 8.270 nan 0.000 0.440 120 M N 0.413 119.971 119.600 -0.069 0.000 2.175 120 M HA -0.125 4.354 4.480 -0.001 0.000 0.264 120 M C 2.153 178.359 176.300 -0.158 0.000 1.063 120 M CA 1.396 56.632 55.300 -0.107 0.000 1.119 120 M CB -0.064 32.489 32.600 -0.078 0.000 1.377 120 M HN 0.168 nan 8.290 nan 0.000 0.415 121 L N -0.387 120.774 121.223 -0.103 0.000 2.046 121 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 121 L C 2.623 179.441 176.870 -0.086 0.000 1.077 121 L CA 1.437 56.252 54.840 -0.042 0.000 0.747 121 L CB -0.660 41.394 42.059 -0.008 0.000 0.896 121 L HN 0.381 nan 8.230 nan 0.000 0.432 122 Q N -0.035 119.729 119.800 -0.060 0.000 2.181 122 Q HA -0.249 4.091 4.340 -0.001 0.000 0.205 122 Q C 1.994 177.923 176.000 -0.118 0.000 0.980 122 Q CA 1.490 57.266 55.803 -0.046 0.000 0.862 122 Q CB 0.089 28.814 28.738 -0.021 0.000 0.905 122 Q HN 0.545 nan 8.270 nan 0.000 0.429 123 Q N -0.195 119.496 119.800 -0.181 0.000 2.444 123 Q HA 0.009 4.348 4.340 -0.001 0.000 0.206 123 Q C -0.412 175.358 176.000 -0.382 0.000 0.948 123 Q CA 0.289 55.962 55.803 -0.216 0.000 0.946 123 Q CB 0.439 29.071 28.738 -0.177 0.000 1.027 123 Q HN 0.229 nan 8.270 nan 0.000 0.513 124 K N 0.290 120.289 120.400 -0.669 0.000 3.129 124 K HA -0.193 4.126 4.320 -0.001 0.000 0.273 124 K C -0.643 175.141 176.600 -1.359 0.000 1.123 124 K CA 0.549 55.973 56.287 -1.439 0.000 0.800 124 K CB -1.446 30.537 32.500 -0.862 0.000 1.238 124 K HN 0.250 nan 8.250 nan 0.000 0.492 125 R N 0.427 120.430 120.500 -0.828 0.000 3.171 125 R HA 0.111 4.451 4.340 -0.001 0.000 0.241 125 R C 0.762 176.893 176.300 -0.281 0.000 1.421 125 R CA -0.369 55.453 56.100 -0.464 0.000 1.444 125 R CB -0.184 29.967 30.300 -0.248 0.000 1.247 125 R HN 0.277 nan 8.270 nan 0.000 0.636 126 W N 0.784 122.085 121.300 0.002 0.000 2.317 126 W HA -0.216 4.444 4.660 0.000 0.000 0.318 126 W C 1.221 177.752 176.519 0.021 0.000 1.227 126 W CA 0.622 57.978 57.345 0.018 0.000 1.269 126 W CB -0.143 29.338 29.460 0.035 0.000 1.155 126 W HN 0.369 nan 8.180 nan 0.000 0.484 127 D N 0.183 120.709 120.400 0.210 0.000 2.117 127 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 127 D C 1.832 178.178 176.300 0.077 0.000 0.987 127 D CA 1.663 55.739 54.000 0.127 0.000 0.829 127 D CB -0.491 40.362 40.800 0.088 0.000 0.961 127 D HN 0.315 nan 8.370 nan 0.000 0.460 128 E N 0.449 120.672 120.200 0.039 0.000 2.106 128 E HA -0.069 4.280 4.350 -0.001 0.000 0.192 128 E C 2.084 178.696 176.600 0.021 0.000 0.984 128 E CA 0.937 57.344 56.400 0.011 0.000 0.806 128 E CB -0.082 29.604 29.700 -0.023 0.000 0.750 128 E HN 0.222 nan 8.360 nan 0.000 0.458 129 A N 1.677 124.518 122.820 0.035 0.000 1.898 129 A HA -0.065 4.255 4.320 -0.001 0.000 0.216 129 A C 2.425 180.050 177.584 0.068 0.000 1.181 129 A CA 1.529 53.587 52.037 0.034 0.000 0.620 129 A CB -0.621 18.399 19.000 0.033 0.000 0.819 129 A HN 0.282 nan 8.150 nan 0.000 0.442 130 A N -0.577 122.310 122.820 0.111 0.000 1.902 130 A HA -0.013 4.307 4.320 -0.001 0.000 0.217 130 A C 2.235 179.856 177.584 0.061 0.000 1.181 130 A CA 1.805 53.917 52.037 0.125 0.000 0.623 130 A CB -0.890 18.194 19.000 0.140 0.000 0.818 130 A HN 0.366 nan 8.150 nan 0.000 0.443 131 V N 1.048 120.982 119.914 0.033 0.000 2.307 131 V HA -0.251 3.869 4.120 -0.001 0.000 0.245 131 V C 2.522 178.608 176.094 -0.013 0.000 1.045 131 V CA 2.136 64.429 62.300 -0.010 0.000 1.024 131 V CB -0.856 30.963 31.823 -0.006 0.000 0.651 131 V HN 0.756 nan 8.190 nan 0.000 0.449 132 N N 0.152 118.863 118.700 0.019 0.000 2.188 132 N HA -0.121 4.618 4.740 -0.001 0.000 0.184 132 N C 1.901 177.469 175.510 0.096 0.000 1.018 132 N CA 1.318 54.389 53.050 0.035 0.000 0.858 132 N CB -0.069 38.438 38.487 0.033 0.000 0.989 132 N HN 0.426 nan 8.380 nan 0.000 0.426 133 L N 0.823 122.138 121.223 0.153 0.000 2.127 133 L HA -0.122 4.217 4.340 -0.001 0.000 0.211 133 L C 2.485 179.545 176.870 0.317 0.000 1.089 133 L CA 1.159 56.202 54.840 0.338 0.000 0.757 133 L CB -0.358 41.924 42.059 0.372 0.000 0.899 133 L HN 0.182 nan 8.230 nan 0.000 0.434 134 A N -0.487 122.335 122.820 0.003 0.000 2.066 134 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 134 A C 1.338 178.776 177.584 -0.243 0.000 1.157 134 A CA 0.742 52.518 52.037 -0.434 0.000 0.670 134 A CB -0.230 18.264 19.000 -0.843 0.000 0.804 134 A HN 0.267 nan 8.150 nan 0.000 0.453 135 K N 1.811 122.184 120.400 -0.045 0.000 2.502 135 K HA 0.227 4.547 4.320 -0.001 0.000 0.244 135 K C -0.567 176.076 176.600 0.072 0.000 1.249 135 K CA 0.216 56.505 56.287 0.004 0.000 1.193 135 K CB -0.175 32.319 32.500 -0.009 0.000 1.674 135 K HN 0.511 nan 8.250 nan 0.000 0.302 136 S N -1.139 114.661 115.700 0.168 0.000 2.579 136 S HA 0.297 4.767 4.470 -0.001 0.000 0.272 136 S C 0.565 175.324 174.600 0.265 0.000 1.141 136 S CA -1.166 57.165 58.200 0.218 0.000 0.843 136 S CB 2.083 65.555 63.200 0.454 0.000 1.122 136 S HN 0.459 nan 8.310 nan 0.000 0.468 137 R N -0.225 120.410 120.500 0.224 0.000 2.096 137 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 137 R C 1.871 178.349 176.300 0.296 0.000 1.127 137 R CA 1.975 58.202 56.100 0.211 0.000 0.968 137 R CB -0.475 29.926 30.300 0.168 0.000 0.861 137 R HN 0.811 nan 8.270 nan 0.000 0.440 138 W N 0.686 122.119 121.300 0.221 0.000 2.302 138 W HA -0.328 4.332 4.660 0.000 0.000 0.320 138 W C 1.871 178.518 176.519 0.213 0.000 1.241 138 W CA 2.051 59.541 57.345 0.241 0.000 1.264 138 W CB -0.982 28.694 29.460 0.360 0.000 1.154 138 W HN 0.207 nan 8.180 nan 0.000 0.483 139 Y N 1.491 121.764 120.300 -0.046 0.000 2.200 139 Y HA -0.186 4.363 4.550 -0.001 0.000 0.290 139 Y C 2.179 177.980 175.900 -0.165 0.000 1.137 139 Y CA 2.669 60.577 58.100 -0.322 0.000 1.163 139 Y CB -0.958 37.435 38.460 -0.112 0.000 0.988 139 Y HN 0.033 nan 8.280 nan 0.000 0.518 140 N N -0.620 118.134 118.700 0.090 0.000 2.188 140 N HA -0.172 4.568 4.740 -0.001 0.000 0.184 140 N C 1.680 177.149 175.510 -0.069 0.000 1.018 140 N CA 1.332 54.390 53.050 0.013 0.000 0.858 140 N CB -0.052 38.497 38.487 0.103 0.000 0.989 140 N HN 0.339 nan 8.380 nan 0.000 0.426 141 Q N -0.429 119.350 119.800 -0.034 0.000 2.062 141 Q HA 0.037 4.376 4.340 -0.001 0.000 0.196 141 Q C 0.600 176.544 176.000 -0.094 0.000 0.967 141 Q CA 1.160 56.944 55.803 -0.032 0.000 0.832 141 Q CB -0.265 28.498 28.738 0.042 0.000 0.899 141 Q HN 0.430 nan 8.270 nan 0.000 0.442 142 T N -1.524 112.928 114.554 -0.169 0.000 3.427 142 T HA 0.302 4.652 4.350 -0.001 0.000 0.306 142 T C -2.273 172.194 174.700 -0.389 0.000 1.733 142 T CA -1.647 60.332 62.100 -0.202 0.000 1.599 142 T CB 1.215 70.027 68.868 -0.093 0.000 0.964 142 T HN -0.083 nan 8.240 nan 0.000 0.701 143 P HA -0.094 nan 4.420 nan 0.000 0.216 143 P C 1.226 178.244 177.300 -0.469 0.000 1.150 143 P CA 1.071 63.756 63.100 -0.691 0.000 0.837 143 P CB 0.213 31.541 31.700 -0.619 0.000 0.786 144 N N -0.212 118.318 118.700 -0.284 0.000 2.171 144 N HA -0.118 4.621 4.740 -0.001 0.000 0.184 144 N C 2.009 177.415 175.510 -0.172 0.000 1.021 144 N CA 0.903 53.835 53.050 -0.196 0.000 0.854 144 N CB -0.658 37.748 38.487 -0.136 0.000 0.994 144 N HN 0.223 nan 8.380 nan 0.000 0.426 145 R N 0.999 121.409 120.500 -0.150 0.000 2.062 145 R HA 0.044 4.383 4.340 -0.001 0.000 0.229 145 R C 2.044 178.294 176.300 -0.084 0.000 1.128 145 R CA 1.274 57.337 56.100 -0.062 0.000 0.960 145 R CB -0.230 30.092 30.300 0.036 0.000 0.855 145 R HN 0.111 nan 8.270 nan 0.000 0.432 146 A N 1.611 124.223 122.820 -0.347 0.000 1.883 146 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 146 A C 2.046 179.524 177.584 -0.178 0.000 1.186 146 A CA 1.854 53.508 52.037 -0.639 0.000 0.624 146 A CB -0.472 17.651 19.000 -1.462 0.000 0.822 146 A HN 0.401 nan 8.150 nan 0.000 0.444 147 K N -0.764 119.564 120.400 -0.121 0.000 2.103 147 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 147 K C 2.345 178.951 176.600 0.010 0.000 1.048 147 K CA 1.596 57.896 56.287 0.021 0.000 0.930 147 K CB -0.204 32.284 32.500 -0.019 0.000 0.716 147 K HN 0.424 nan 8.250 nan 0.000 0.444 148 R N 0.330 120.795 120.500 -0.058 0.000 2.073 148 R HA -0.106 4.234 4.340 -0.001 0.000 0.234 148 R C 2.333 178.674 176.300 0.068 0.000 1.134 148 R CA 1.366 57.394 56.100 -0.119 0.000 0.952 148 R CB -0.468 29.603 30.300 -0.381 0.000 0.850 148 R HN 0.020 nan 8.270 nan 0.000 0.433 149 V N 1.415 121.442 119.914 0.187 0.000 2.343 149 V HA -0.234 3.885 4.120 -0.001 0.000 0.247 149 V C 2.270 178.507 176.094 0.237 0.000 1.051 149 V CA 1.678 64.132 62.300 0.257 0.000 1.036 149 V CB -0.379 31.716 31.823 0.453 0.000 0.654 149 V HN 0.283 nan 8.190 nan 0.000 0.451 150 I N -0.110 120.663 120.570 0.339 0.000 2.226 150 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 150 I C 2.517 178.776 176.117 0.237 0.000 1.100 150 I CA 1.787 63.315 61.300 0.379 0.000 1.374 150 I CB -0.522 37.662 38.000 0.306 0.000 1.057 150 I HN 0.307 nan 8.210 nan 0.000 0.413 151 T N -0.119 114.514 114.554 0.131 0.000 2.821 151 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 151 T C 1.879 176.588 174.700 0.014 0.000 1.046 151 T CA 1.890 64.030 62.100 0.066 0.000 1.139 151 T CB -0.270 68.615 68.868 0.029 0.000 0.871 151 T HN 0.374 nan 8.240 nan 0.000 0.454 152 T N 1.639 116.182 114.554 -0.018 0.000 2.746 152 T HA -0.042 4.307 4.350 -0.001 0.000 0.267 152 T C 1.528 176.074 174.700 -0.257 0.000 1.039 152 T CA 1.018 63.011 62.100 -0.177 0.000 1.142 152 T CB -0.435 68.302 68.868 -0.219 0.000 0.866 152 T HN 0.271 nan 8.240 nan 0.000 0.444 153 F N 1.156 121.050 119.950 -0.094 0.000 2.146 153 F HA 0.129 4.656 4.527 -0.000 0.000 0.298 153 F C 2.596 178.276 175.800 -0.200 0.000 1.096 153 F CA 0.567 58.485 58.000 -0.136 0.000 1.275 153 F CB -0.388 38.638 39.000 0.043 0.000 1.008 153 F HN -0.040 nan 8.300 nan 0.000 0.480 154 R N -0.188 120.389 120.500 0.128 0.000 2.073 154 R HA -0.145 4.195 4.340 -0.001 0.000 0.234 154 R C 2.234 178.483 176.300 -0.085 0.000 1.134 154 R CA 2.097 58.251 56.100 0.091 0.000 0.952 154 R CB -0.440 29.930 30.300 0.117 0.000 0.850 154 R HN 0.428 nan 8.270 nan 0.000 0.433 155 T N -4.615 109.856 114.554 -0.139 0.000 3.039 155 T HA 0.154 4.503 4.350 -0.001 0.000 0.250 155 T C 1.343 175.870 174.700 -0.288 0.000 1.052 155 T CA 0.727 62.725 62.100 -0.170 0.000 1.125 155 T CB 0.564 69.376 68.868 -0.094 0.000 0.908 155 T HN 0.382 nan 8.240 nan 0.000 0.473 156 G N 1.672 110.242 108.800 -0.383 0.000 2.143 156 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.248 156 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.248 156 G C 0.263 174.930 174.900 -0.387 0.000 0.991 156 G CA 0.845 45.680 45.100 -0.442 0.000 0.689 156 G HN 1.257 nan 8.290 nan 0.000 0.522 157 T N -4.477 109.883 114.554 -0.323 0.000 2.910 157 T HA 0.591 4.941 4.350 -0.001 0.000 0.287 157 T C 0.412 174.949 174.700 -0.273 0.000 1.050 157 T CA -0.452 61.485 62.100 -0.272 0.000 1.011 157 T CB 1.366 70.179 68.868 -0.092 0.000 1.195 157 T HN 0.302 nan 8.240 nan 0.000 0.540 158 W N 0.292 121.591 121.300 -0.001 0.000 3.325 158 W HA 0.245 4.905 4.660 -0.000 0.000 0.370 158 W C 0.963 177.542 176.519 0.100 0.000 1.169 158 W CA -0.605 56.776 57.345 0.060 0.000 1.874 158 W CB 0.030 29.507 29.460 0.027 0.000 1.076 158 W HN 0.735 nan 8.180 nan 0.000 0.684 159 D N 1.065 121.596 120.400 0.217 0.000 2.133 159 D HA -0.262 4.378 4.640 -0.001 0.000 0.192 159 D C 2.232 178.598 176.300 0.111 0.000 1.001 159 D CA 2.015 56.097 54.000 0.136 0.000 0.844 159 D CB -0.663 40.175 40.800 0.062 0.000 0.944 159 D HN 0.200 nan 8.370 nan 0.000 0.447 160 A N -0.555 122.318 122.820 0.087 0.000 2.125 160 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 160 A C 1.322 178.786 177.584 -0.201 0.000 1.156 160 A CA 0.952 52.943 52.037 -0.077 0.000 0.671 160 A CB -0.599 18.307 19.000 -0.156 0.000 0.794 160 A HN 0.312 nan 8.150 nan 0.000 0.459 161 Y N -0.549 119.814 120.300 0.106 0.000 2.507 161 Y HA 0.280 4.829 4.550 -0.001 0.000 0.254 161 Y C 0.826 176.753 175.900 0.045 0.000 1.171 161 Y CA -0.071 58.078 58.100 0.082 0.000 1.238 161 Y CB 0.314 38.843 38.460 0.116 0.000 1.148 161 Y HN 0.146 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.490 120.400 0.149 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.342 56.287 0.092 0.000 0.838 162 K CB 0.000 32.556 32.500 0.093 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543