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 150l_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNIFEILRID 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 0.000 176.149 176.300 -0.251 0.000 1.140 1 M CA 0.000 55.189 55.300 -0.186 0.000 0.988 1 M CB 0.000 32.425 32.600 -0.292 0.000 1.302 2 N N 2.204 120.789 118.700 -0.192 0.000 2.503 2 N HA 0.360 5.100 4.740 -0.000 0.000 0.267 2 N C 1.349 176.697 175.510 -0.269 0.000 1.214 2 N CA -0.314 52.643 53.050 -0.155 0.000 0.959 2 N CB 1.497 39.945 38.487 -0.065 0.000 1.142 2 N HN 0.801 nan 8.380 nan 0.000 0.455 3 I N 0.905 121.360 120.570 -0.192 0.000 2.236 3 I HA -0.311 3.859 4.170 -0.000 0.000 0.249 3 I C 1.640 177.576 176.117 -0.302 0.000 1.102 3 I CA 1.467 62.632 61.300 -0.225 0.000 1.365 3 I CB -0.010 38.017 38.000 0.046 0.000 1.051 3 I HN 0.479 nan 8.210 nan 0.000 0.420 4 F N 1.909 121.585 119.950 -0.456 0.000 2.186 4 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 4 F C 2.303 177.713 175.800 -0.650 0.000 1.090 4 F CA 1.517 58.965 58.000 -0.921 0.000 1.307 4 F CB -0.232 38.385 39.000 -0.637 0.000 1.019 4 F HN 0.034 nan 8.300 nan 0.000 0.489 5 E N 0.821 120.787 120.200 -0.389 0.000 2.077 5 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 5 E C 2.370 178.652 176.600 -0.530 0.000 0.989 5 E CA 1.579 57.730 56.400 -0.415 0.000 0.800 5 E CB -0.558 28.981 29.700 -0.268 0.000 0.746 5 E HN 0.515 nan 8.360 nan 0.000 0.452 6 I N 0.121 120.287 120.570 -0.673 0.000 2.202 6 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 6 I C 2.262 178.010 176.117 -0.615 0.000 1.091 6 I CA 0.709 61.500 61.300 -0.849 0.000 1.368 6 I CB -0.236 36.955 38.000 -1.348 0.000 1.058 6 I HN 0.042 nan 8.210 nan 0.000 0.410 7 L N 0.606 121.465 121.223 -0.606 0.000 2.131 7 L HA -0.176 4.163 4.340 -0.000 0.000 0.210 7 L C 2.744 179.367 176.870 -0.413 0.000 1.092 7 L CA 1.190 55.760 54.840 -0.451 0.000 0.759 7 L CB -0.556 41.260 42.059 -0.404 0.000 0.903 7 L HN 0.230 nan 8.230 nan 0.000 0.435 8 R N 0.593 120.721 120.500 -0.620 0.000 2.127 8 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 8 R C 2.172 178.309 176.300 -0.271 0.000 1.134 8 R CA 1.642 57.433 56.100 -0.515 0.000 0.975 8 R CB -0.319 29.565 30.300 -0.694 0.000 0.865 8 R HN 0.302 nan 8.270 nan 0.000 0.447 9 I N 0.935 121.370 120.570 -0.225 0.000 2.286 9 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 9 I C 1.572 177.680 176.117 -0.014 0.000 1.104 9 I CA 1.300 62.551 61.300 -0.081 0.000 1.397 9 I CB -0.056 37.960 38.000 0.026 0.000 1.072 9 I HN 0.177 nan 8.210 nan 0.000 0.417 10 D N -0.111 120.289 120.400 -0.000 0.000 2.144 10 D HA -0.127 4.513 4.640 -0.000 0.000 0.207 10 D C 2.088 178.419 176.300 0.052 0.000 0.970 10 D CA 0.994 55.032 54.000 0.064 0.000 0.853 10 D CB -0.045 40.826 40.800 0.118 0.000 1.007 10 D HN 0.096 nan 8.370 nan 0.000 0.469 11 E N -0.096 120.128 120.200 0.040 0.000 2.076 11 E HA 0.229 4.579 4.350 -0.000 0.000 0.190 11 E C 0.524 177.154 176.600 0.049 0.000 0.979 11 E CA 0.827 57.284 56.400 0.094 0.000 0.807 11 E CB 0.166 29.980 29.700 0.190 0.000 0.761 11 E HN 0.290 nan 8.360 nan 0.000 0.454 12 G N -0.518 108.267 108.800 -0.024 0.000 2.576 12 G HA2 0.002 3.962 3.960 -0.000 0.000 0.686 12 G HA3 0.002 3.962 3.960 -0.000 0.000 0.686 12 G C -1.672 173.189 174.900 -0.065 0.000 1.242 12 G CA -0.410 44.658 45.100 -0.053 0.000 0.819 12 G HN 0.245 nan 8.290 nan 0.000 0.655 13 L N 1.065 122.235 121.223 -0.089 0.000 2.341 13 L HA 0.947 5.287 4.340 -0.000 0.000 0.278 13 L C 0.037 176.875 176.870 -0.053 0.000 1.005 13 L CA -0.920 53.885 54.840 -0.059 0.000 0.818 13 L CB 1.531 43.537 42.059 -0.089 0.000 1.259 13 L HN 0.702 nan 8.230 nan 0.000 0.418 14 R N 5.640 126.134 120.500 -0.010 0.000 2.502 14 R HA 0.406 4.746 4.340 -0.000 0.000 0.300 14 R C -0.130 176.202 176.300 0.053 0.000 0.984 14 R CA -0.513 55.545 56.100 -0.069 0.000 0.882 14 R CB 1.687 31.783 30.300 -0.340 0.000 1.180 14 R HN 0.790 nan 8.270 nan 0.000 0.444 15 L N 0.991 122.239 121.223 0.042 0.000 2.591 15 L HA 0.251 4.591 4.340 -0.000 0.000 0.228 15 L C 0.871 177.793 176.870 0.087 0.000 1.133 15 L CA 0.666 55.550 54.840 0.072 0.000 0.880 15 L CB -0.050 42.041 42.059 0.053 0.000 1.033 15 L HN 0.241 nan 8.230 nan 0.000 0.450 16 K N 0.777 121.241 120.400 0.106 0.000 2.443 16 K HA 0.448 4.768 4.320 -0.000 0.000 0.251 16 K C -0.343 176.393 176.600 0.227 0.000 0.972 16 K CA -0.884 55.478 56.287 0.124 0.000 0.833 16 K CB 2.634 35.186 32.500 0.086 0.000 1.317 16 K HN -0.152 nan 8.250 nan 0.000 0.441 17 I N 3.833 124.511 120.570 0.181 0.000 2.775 17 I HA -0.076 4.094 4.170 -0.000 0.000 0.290 17 I C -0.115 176.215 176.117 0.355 0.000 1.203 17 I CA 0.618 62.047 61.300 0.214 0.000 1.433 17 I CB -0.598 37.429 38.000 0.045 0.000 1.354 17 I HN 0.577 nan 8.210 nan 0.000 0.579 18 Y N 4.055 124.471 120.300 0.193 0.000 2.670 18 Y HA 0.561 5.111 4.550 -0.000 0.000 0.334 18 Y C -1.317 174.702 175.900 0.199 0.000 1.185 18 Y CA -1.737 56.475 58.100 0.186 0.000 1.053 18 Y CB 0.918 39.442 38.460 0.107 0.000 1.298 18 Y HN 0.317 nan 8.280 nan 0.000 0.459 19 K N 2.617 123.000 120.400 -0.028 0.000 2.183 19 K HA 0.220 4.540 4.320 -0.000 0.000 0.274 19 K C -0.617 175.889 176.600 -0.156 0.000 1.009 19 K CA -0.660 55.507 56.287 -0.200 0.000 0.888 19 K CB 1.004 33.381 32.500 -0.205 0.000 1.078 19 K HN 0.828 nan 8.250 nan 0.000 0.459 20 D N 0.986 121.244 120.400 -0.236 0.000 2.233 20 D HA -0.069 4.571 4.640 -0.000 0.000 0.281 20 D C 1.037 177.291 176.300 -0.077 0.000 1.175 20 D CA 0.081 54.022 54.000 -0.099 0.000 1.034 20 D CB -0.409 40.330 40.800 -0.102 0.000 1.133 20 D HN 0.493 nan 8.370 nan 0.000 0.519 21 T N -3.495 111.020 114.554 -0.066 0.000 3.113 21 T HA 0.080 4.430 4.350 -0.000 0.000 0.256 21 T C 0.896 175.501 174.700 -0.159 0.000 1.131 21 T CA 0.356 62.413 62.100 -0.072 0.000 1.074 21 T CB -0.255 68.603 68.868 -0.018 0.000 0.944 21 T HN 0.495 nan 8.240 nan 0.000 0.516 22 E N 0.670 120.690 120.200 -0.301 0.000 2.526 22 E HA 0.388 4.738 4.350 -0.000 0.000 0.208 22 E C 1.296 177.497 176.600 -0.664 0.000 0.997 22 E CA -0.011 56.089 56.400 -0.500 0.000 0.961 22 E CB 0.533 29.848 29.700 -0.642 0.000 1.030 22 E HN 0.525 nan 8.360 nan 0.000 0.483 23 G N 1.410 109.921 108.800 -0.480 0.000 2.143 23 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.249 23 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.249 23 G C -0.240 174.396 174.900 -0.439 0.000 0.981 23 G CA -0.035 44.816 45.100 -0.416 0.000 0.665 23 G HN 0.165 nan 8.290 nan 0.000 0.528 24 Y N -0.478 119.690 120.300 -0.220 0.000 2.304 24 Y HA 0.597 5.147 4.550 -0.000 0.000 0.327 24 Y C 0.746 176.495 175.900 -0.251 0.000 1.209 24 Y CA -1.803 56.166 58.100 -0.218 0.000 1.299 24 Y CB 0.338 38.712 38.460 -0.142 0.000 1.249 24 Y HN 0.143 nan 8.280 nan 0.000 0.519 25 Y N 1.353 121.680 120.300 0.046 0.000 2.436 25 Y HA 0.294 4.844 4.550 -0.000 0.000 0.336 25 Y C 0.502 176.328 175.900 -0.123 0.000 1.049 25 Y CA -0.171 57.890 58.100 -0.065 0.000 1.294 25 Y CB 0.423 38.870 38.460 -0.022 0.000 1.179 25 Y HN 0.532 nan 8.280 nan 0.000 0.520 26 T N 4.828 119.324 114.554 -0.097 0.000 2.883 26 T HA 0.705 5.055 4.350 -0.000 0.000 0.296 26 T C -1.137 173.511 174.700 -0.087 0.000 1.117 26 T CA -0.712 61.275 62.100 -0.189 0.000 1.006 26 T CB 2.014 70.590 68.868 -0.487 0.000 1.191 26 T HN 0.502 nan 8.240 nan 0.000 0.508 27 I N -0.460 120.223 120.570 0.189 0.000 3.093 27 I HA 0.534 4.704 4.170 -0.000 0.000 0.308 27 I C 0.733 177.088 176.117 0.396 0.000 1.303 27 I CA 0.113 61.634 61.300 0.368 0.000 0.975 27 I CB 1.704 39.862 38.000 0.262 0.000 1.286 27 I HN 0.883 nan 8.210 nan 0.000 0.459 28 G N 4.877 113.879 108.800 0.336 0.000 2.596 28 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.304 28 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.304 28 G C -0.003 175.077 174.900 0.300 0.000 1.189 28 G CA 0.342 45.614 45.100 0.286 0.000 0.986 28 G HN 0.644 nan 8.290 nan 0.000 0.548 29 I N 2.931 123.712 120.570 0.352 0.000 2.317 29 I HA 0.428 4.598 4.170 -0.000 0.000 0.286 29 I C 1.458 177.825 176.117 0.415 0.000 1.119 29 I CA 0.602 62.117 61.300 0.358 0.000 1.228 29 I CB -0.016 38.210 38.000 0.377 0.000 1.476 29 I HN 1.693 nan 8.210 nan 0.000 0.514 30 G N 3.947 112.952 108.800 0.342 0.000 2.323 30 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.292 30 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.292 30 G C 0.107 175.095 174.900 0.147 0.000 1.040 30 G CA 0.290 45.523 45.100 0.222 0.000 0.942 30 G HN 0.858 nan 8.290 nan 0.000 0.506 31 H N -0.573 118.577 119.070 0.132 0.000 2.705 31 H HA 0.539 5.094 4.556 -0.000 0.000 0.291 31 H C 0.568 175.913 175.328 0.029 0.000 1.085 31 H CA -1.021 55.071 56.048 0.073 0.000 1.357 31 H CB 0.625 30.459 29.762 0.120 0.000 1.419 31 H HN 0.246 nan 8.280 nan 0.000 0.462 32 L N 6.083 126.966 121.223 -0.566 0.000 2.500 32 L HA -0.048 4.292 4.340 -0.000 0.000 0.272 32 L C 0.119 176.673 176.870 -0.527 0.000 1.149 32 L CA 0.117 54.697 54.840 -0.433 0.000 0.897 32 L CB 0.126 42.002 42.059 -0.304 0.000 1.178 32 L HN 0.756 nan 8.230 nan 0.000 0.473 33 L N 3.297 124.399 121.223 -0.201 0.000 2.116 33 L HA 0.271 4.610 4.340 -0.000 0.000 0.200 33 L C 0.894 177.740 176.870 -0.041 0.000 1.084 33 L CA 1.178 55.989 54.840 -0.047 0.000 0.766 33 L CB -0.304 41.784 42.059 0.048 0.000 0.930 33 L HN 0.771 nan 8.230 nan 0.000 0.453 34 T N -2.468 112.090 114.554 0.007 0.000 2.942 34 T HA 0.249 4.599 4.350 -0.000 0.000 0.327 34 T C 0.305 175.005 174.700 -0.000 0.000 1.360 34 T CA -0.566 61.532 62.100 -0.003 0.000 1.055 34 T CB 1.311 70.211 68.868 0.054 0.000 1.261 34 T HN 0.076 nan 8.240 nan 0.000 0.485 35 K N 1.056 121.376 120.400 -0.132 0.000 2.284 35 K HA 0.173 4.493 4.320 -0.000 0.000 0.198 35 K C 1.033 177.673 176.600 0.068 0.000 1.048 35 K CA 0.294 56.484 56.287 -0.161 0.000 0.987 35 K CB 0.168 32.384 32.500 -0.474 0.000 0.800 35 K HN 0.684 nan 8.250 nan 0.000 0.486 36 S N 2.134 117.860 115.700 0.044 0.000 2.572 36 S HA 0.125 4.595 4.470 -0.000 0.000 0.279 36 S C -2.337 172.336 174.600 0.122 0.000 1.341 36 S CA -1.194 57.047 58.200 0.068 0.000 1.043 36 S CB 0.574 63.803 63.200 0.047 0.000 0.887 36 S HN -0.057 nan 8.310 nan 0.000 0.516 37 P HA 0.231 nan 4.420 nan 0.000 0.220 37 P C -0.808 176.619 177.300 0.211 0.000 1.806 37 P CA -0.033 63.127 63.100 0.101 0.000 0.976 37 P CB -0.340 31.384 31.700 0.040 0.000 1.952 38 S N 1.725 117.625 115.700 0.333 0.000 2.746 38 S HA 0.215 4.685 4.470 -0.000 0.000 0.273 38 S C 0.784 175.440 174.600 0.093 0.000 1.172 38 S CA -0.596 57.733 58.200 0.216 0.000 1.116 38 S CB 0.514 63.777 63.200 0.105 0.000 1.057 38 S HN 0.002 nan 8.310 nan 0.000 0.483 39 L N 5.528 126.729 121.223 -0.036 0.000 2.081 39 L HA -0.061 4.279 4.340 -0.000 0.000 0.212 39 L C 1.939 178.663 176.870 -0.244 0.000 1.080 39 L CA 2.006 56.603 54.840 -0.405 0.000 0.754 39 L CB -0.660 41.262 42.059 -0.228 0.000 0.893 39 L HN 0.725 nan 8.230 nan 0.000 0.433 40 N N -0.354 118.288 118.700 -0.098 0.000 2.142 40 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 40 N C 1.780 177.259 175.510 -0.052 0.000 1.023 40 N CA 1.454 54.467 53.050 -0.062 0.000 0.852 40 N CB -0.205 38.265 38.487 -0.027 0.000 0.998 40 N HN 0.503 nan 8.380 nan 0.000 0.424 41 A N 1.416 124.220 122.820 -0.027 0.000 1.898 41 A HA 0.044 4.363 4.320 -0.000 0.000 0.216 41 A C 2.429 179.994 177.584 -0.032 0.000 1.181 41 A CA 1.700 53.731 52.037 -0.010 0.000 0.620 41 A CB -0.666 18.347 19.000 0.023 0.000 0.819 41 A HN 0.322 nan 8.150 nan 0.000 0.442 42 A N 0.356 123.125 122.820 -0.086 0.000 1.858 42 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 42 A C 2.087 179.611 177.584 -0.101 0.000 1.190 42 A CA 1.951 53.915 52.037 -0.122 0.000 0.617 42 A CB -0.515 18.324 19.000 -0.268 0.000 0.827 42 A HN 0.563 nan 8.150 nan 0.000 0.443 43 K N 0.736 121.060 120.400 -0.127 0.000 2.097 43 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 43 K C 2.296 178.875 176.600 -0.035 0.000 1.049 43 K CA 1.640 57.884 56.287 -0.072 0.000 0.933 43 K CB -0.318 32.139 32.500 -0.071 0.000 0.717 43 K HN 0.639 nan 8.250 nan 0.000 0.442 44 S N 1.627 117.307 115.700 -0.032 0.000 2.370 44 S HA -0.173 4.296 4.470 -0.000 0.000 0.226 44 S C 1.839 176.437 174.600 -0.003 0.000 1.033 44 S CA 1.003 59.194 58.200 -0.015 0.000 1.011 44 S CB -0.267 62.926 63.200 -0.012 0.000 0.852 44 S HN 0.193 nan 8.310 nan 0.000 0.457 45 E N 1.304 121.505 120.200 0.001 0.000 2.153 45 E HA -0.003 4.347 4.350 -0.000 0.000 0.194 45 E C 2.075 178.700 176.600 0.043 0.000 0.988 45 E CA 0.594 57.007 56.400 0.021 0.000 0.811 45 E CB -0.443 29.269 29.700 0.020 0.000 0.746 45 E HN 0.496 nan 8.360 nan 0.000 0.466 46 L N 1.144 122.388 121.223 0.035 0.000 1.994 46 L HA -0.220 4.119 4.340 -0.000 0.000 0.208 46 L C 1.918 178.802 176.870 0.023 0.000 1.071 46 L CA 1.571 56.437 54.840 0.043 0.000 0.745 46 L CB -0.275 41.802 42.059 0.029 0.000 0.892 46 L HN 0.025 nan 8.230 nan 0.000 0.431 47 D N -0.121 120.286 120.400 0.011 0.000 2.104 47 D HA -0.261 4.379 4.640 -0.000 0.000 0.194 47 D C 2.044 178.348 176.300 0.005 0.000 0.994 47 D CA 1.466 55.468 54.000 0.005 0.000 0.830 47 D CB -0.032 40.767 40.800 -0.001 0.000 0.959 47 D HN 0.197 nan 8.370 nan 0.000 0.452 48 K N 0.454 120.859 120.400 0.008 0.000 2.063 48 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 48 K C 1.920 178.525 176.600 0.009 0.000 1.048 48 K CA 1.497 57.789 56.287 0.008 0.000 0.928 48 K CB -0.136 32.370 32.500 0.010 0.000 0.713 48 K HN 0.059 nan 8.250 nan 0.000 0.442 49 A N 1.214 124.044 122.820 0.017 0.000 1.828 49 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 49 A C 2.034 179.611 177.584 -0.012 0.000 1.203 49 A CA 1.650 53.692 52.037 0.008 0.000 0.614 49 A CB -0.712 18.300 19.000 0.019 0.000 0.844 49 A HN 0.302 nan 8.150 nan 0.000 0.445 50 I N -0.705 119.859 120.570 -0.011 0.000 2.208 50 I HA -0.085 4.085 4.170 -0.000 0.000 0.245 50 I C 2.107 178.216 176.117 -0.012 0.000 1.097 50 I CA 1.489 62.780 61.300 -0.015 0.000 1.363 50 I CB -1.728 36.267 38.000 -0.009 0.000 1.051 50 I HN 0.727 nan 8.210 nan 0.000 0.413 51 G N 0.444 109.240 108.800 -0.007 0.000 2.141 51 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.231 51 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.231 51 G C 0.713 175.609 174.900 -0.006 0.000 0.984 51 G CA 0.490 45.586 45.100 -0.007 0.000 0.660 51 G HN 0.440 nan 8.290 nan 0.000 0.525 52 R N -0.794 119.703 120.500 -0.005 0.000 3.236 52 R HA 0.607 4.947 4.340 -0.000 0.000 0.234 52 R C -0.954 175.344 176.300 -0.003 0.000 1.541 52 R CA -0.855 55.242 56.100 -0.004 0.000 1.038 52 R CB 0.600 30.898 30.300 -0.005 0.000 1.587 52 R HN 0.097 nan 8.270 nan 0.000 0.515 53 N N 0.501 119.200 118.700 -0.002 0.000 2.623 53 N HA 0.208 4.948 4.740 -0.000 0.000 0.256 53 N C -0.186 175.323 175.510 -0.001 0.000 1.045 53 N CA -0.259 52.789 53.050 -0.002 0.000 0.863 53 N CB 1.456 39.941 38.487 -0.003 0.000 1.182 53 N HN 0.506 nan 8.380 nan 0.000 0.523 54 C N -0.001 119.300 119.300 0.001 0.000 2.504 54 C HA 0.205 4.665 4.460 -0.000 0.000 0.279 54 C C 1.279 176.271 174.990 0.003 0.000 1.358 54 C CA -0.200 58.820 59.018 0.004 0.000 1.747 54 C CB -1.091 26.655 27.740 0.010 0.000 2.037 54 C HN 0.861 nan 8.230 nan 0.000 0.503 55 N N 0.033 118.732 118.700 -0.002 0.000 2.780 55 N HA -0.167 4.573 4.740 -0.000 0.000 0.247 55 N C 0.723 176.230 175.510 -0.005 0.000 1.076 55 N CA 0.280 53.327 53.050 -0.006 0.000 0.688 55 N CB -1.056 37.429 38.487 -0.003 0.000 0.957 55 N HN 0.842 nan 8.380 nan 0.000 0.551 56 G N -1.213 107.583 108.800 -0.006 0.000 2.187 56 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.261 56 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.261 56 G C -0.117 174.802 174.900 0.031 0.000 1.000 56 G CA 0.587 45.688 45.100 0.001 0.000 0.718 56 G HN 0.511 nan 8.290 nan 0.000 0.519 57 V N 2.053 121.984 119.914 0.029 0.000 2.686 57 V HA 0.764 4.884 4.120 -0.000 0.000 0.306 57 V C 0.360 176.475 176.094 0.034 0.000 1.065 57 V CA -0.412 61.911 62.300 0.038 0.000 0.894 57 V CB 2.058 33.898 31.823 0.028 0.000 1.004 57 V HN 0.647 nan 8.190 nan 0.000 0.424 58 I N 1.836 122.432 120.570 0.044 0.000 3.457 58 I HA 0.835 5.005 4.170 -0.000 0.000 0.307 58 I C -0.102 176.035 176.117 0.033 0.000 1.138 58 I CA -0.612 60.710 61.300 0.035 0.000 0.974 58 I CB 2.481 40.506 38.000 0.041 0.000 1.324 58 I HN 0.654 nan 8.210 nan 0.000 0.485 59 T N -0.741 113.827 114.554 0.023 0.000 2.937 59 T HA 0.438 4.788 4.350 -0.000 0.000 0.283 59 T C 0.700 175.417 174.700 0.029 0.000 1.012 59 T CA -0.596 61.516 62.100 0.021 0.000 0.997 59 T CB 1.783 70.653 68.868 0.004 0.000 1.136 59 T HN 0.666 nan 8.240 nan 0.000 0.551 60 K N 0.548 120.967 120.400 0.031 0.000 2.044 60 K HA -0.108 4.212 4.320 -0.000 0.000 0.210 60 K C 1.694 178.272 176.600 -0.036 0.000 1.049 60 K CA 1.692 58.009 56.287 0.051 0.000 0.927 60 K CB -0.665 31.869 32.500 0.055 0.000 0.713 60 K HN 0.543 nan 8.250 nan 0.000 0.443 61 D N 0.345 120.702 120.400 -0.071 0.000 2.309 61 D HA -0.105 4.535 4.640 -0.000 0.000 0.212 61 D C 1.315 177.551 176.300 -0.107 0.000 0.968 61 D CA 0.878 54.804 54.000 -0.124 0.000 0.882 61 D CB 0.086 40.837 40.800 -0.081 0.000 0.918 61 D HN 0.390 nan 8.370 nan 0.000 0.503 62 E N -0.307 119.861 120.200 -0.053 0.000 2.166 62 E HA 0.149 4.499 4.350 -0.000 0.000 0.192 62 E C 2.058 178.653 176.600 -0.008 0.000 0.967 62 E CA 0.453 56.834 56.400 -0.032 0.000 0.840 62 E CB 0.117 29.810 29.700 -0.012 0.000 0.795 62 E HN 0.120 nan 8.360 nan 0.000 0.470 63 A N 1.678 124.521 122.820 0.039 0.000 1.873 63 A HA -0.317 4.003 4.320 -0.000 0.000 0.218 63 A C 2.064 179.741 177.584 0.154 0.000 1.193 63 A CA 1.884 54.013 52.037 0.154 0.000 0.629 63 A CB -0.596 18.555 19.000 0.253 0.000 0.826 63 A HN 0.214 nan 8.150 nan 0.000 0.447 64 E N -0.681 119.401 120.200 -0.197 0.000 2.097 64 E HA -0.270 4.079 4.350 -0.000 0.000 0.196 64 E C 2.061 178.617 176.600 -0.074 0.000 1.000 64 E CA 1.760 57.865 56.400 -0.492 0.000 0.804 64 E CB -0.041 29.147 29.700 -0.853 0.000 0.740 64 E HN 0.487 nan 8.360 nan 0.000 0.454 65 K N 0.257 120.616 120.400 -0.069 0.000 2.001 65 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 65 K C 2.056 178.649 176.600 -0.011 0.000 1.048 65 K CA 0.887 57.152 56.287 -0.036 0.000 0.932 65 K CB -0.311 32.158 32.500 -0.052 0.000 0.715 65 K HN 0.104 nan 8.250 nan 0.000 0.437 66 L N -0.261 120.944 121.223 -0.031 0.000 1.990 66 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 66 L C 2.245 179.165 176.870 0.084 0.000 1.072 66 L CA 1.540 56.316 54.840 -0.107 0.000 0.755 66 L CB -0.624 41.259 42.059 -0.294 0.000 0.889 66 L HN 0.136 nan 8.230 nan 0.000 0.432 67 F N 1.518 121.539 119.950 0.119 0.000 2.043 67 F HA -0.336 4.191 4.527 -0.000 0.000 0.297 67 F C 2.229 178.145 175.800 0.193 0.000 1.118 67 F CA 2.317 60.474 58.000 0.261 0.000 1.202 67 F CB -0.681 38.588 39.000 0.448 0.000 0.965 67 F HN 0.131 nan 8.300 nan 0.000 0.482 68 N N -0.174 118.542 118.700 0.027 0.000 2.060 68 N HA -0.304 4.436 4.740 -0.000 0.000 0.195 68 N C 1.646 177.082 175.510 -0.123 0.000 1.028 68 N CA 1.831 54.816 53.050 -0.109 0.000 0.861 68 N CB -0.391 38.103 38.487 0.012 0.000 1.029 68 N HN 0.583 nan 8.380 nan 0.000 0.428 69 Q N 0.298 120.066 119.800 -0.053 0.000 2.291 69 Q HA -0.071 4.269 4.340 -0.000 0.000 0.205 69 Q C 0.838 176.829 176.000 -0.015 0.000 0.970 69 Q CA 0.788 56.573 55.803 -0.030 0.000 0.876 69 Q CB 0.141 28.872 28.738 -0.013 0.000 0.935 69 Q HN 0.384 nan 8.270 nan 0.000 0.455 70 D N 0.527 120.923 120.400 -0.007 0.000 2.103 70 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 70 D C 2.099 178.428 176.300 0.048 0.000 0.978 70 D CA 0.918 54.950 54.000 0.054 0.000 0.829 70 D CB -0.046 40.858 40.800 0.175 0.000 0.981 70 D HN 0.058 nan 8.370 nan 0.000 0.464 71 V N 1.919 121.753 119.914 -0.132 0.000 2.252 71 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 71 V C 1.954 178.030 176.094 -0.030 0.000 1.056 71 V CA 1.901 64.133 62.300 -0.112 0.000 1.022 71 V CB -0.552 31.044 31.823 -0.379 0.000 0.641 71 V HN 0.053 nan 8.190 nan 0.000 0.445 72 D N 0.577 120.947 120.400 -0.050 0.000 2.106 72 D HA -0.194 4.446 4.640 -0.000 0.000 0.191 72 D C 2.225 178.515 176.300 -0.017 0.000 0.997 72 D CA 1.956 55.942 54.000 -0.024 0.000 0.834 72 D CB -0.579 40.208 40.800 -0.022 0.000 0.956 72 D HN 0.451 nan 8.370 nan 0.000 0.448 73 A N 0.755 123.569 122.820 -0.011 0.000 1.940 73 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 73 A C 2.289 179.862 177.584 -0.018 0.000 1.176 73 A CA 2.405 54.434 52.037 -0.014 0.000 0.631 73 A CB -0.740 18.254 19.000 -0.010 0.000 0.814 73 A HN 0.256 nan 8.150 nan 0.000 0.446 74 A N -0.105 122.720 122.820 0.008 0.000 1.930 74 A HA 0.026 4.345 4.320 -0.000 0.000 0.217 74 A C 2.314 179.874 177.584 -0.040 0.000 1.175 74 A CA 2.060 54.107 52.037 0.017 0.000 0.627 74 A CB -1.125 17.953 19.000 0.131 0.000 0.815 74 A HN 1.121 nan 8.150 nan 0.000 0.443 75 V N -1.768 118.111 119.914 -0.058 0.000 2.453 75 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 75 V C 2.191 178.180 176.094 -0.176 0.000 1.048 75 V CA 1.714 63.911 62.300 -0.172 0.000 1.049 75 V CB -1.089 30.657 31.823 -0.128 0.000 0.672 75 V HN 0.524 nan 8.190 nan 0.000 0.457 76 R N 1.494 121.939 120.500 -0.091 0.000 2.105 76 R HA -0.063 4.277 4.340 -0.000 0.000 0.239 76 R C 2.546 178.801 176.300 -0.074 0.000 1.135 76 R CA 1.716 57.773 56.100 -0.071 0.000 0.967 76 R CB -1.081 29.195 30.300 -0.041 0.000 0.861 76 R HN 0.626 nan 8.270 nan 0.000 0.442 77 G N 1.271 110.030 108.800 -0.068 0.000 2.402 77 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 77 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 77 G C 1.487 176.346 174.900 -0.069 0.000 1.162 77 G CA 0.317 45.383 45.100 -0.057 0.000 0.777 77 G HN 0.134 nan 8.290 nan 0.000 0.539 78 I N 0.027 120.531 120.570 -0.112 0.000 2.315 78 I HA -0.088 4.082 4.170 -0.000 0.000 0.248 78 I C 2.448 178.482 176.117 -0.139 0.000 1.117 78 I CA 0.507 61.726 61.300 -0.135 0.000 1.404 78 I CB -0.156 37.678 38.000 -0.275 0.000 1.071 78 I HN 0.096 nan 8.210 nan 0.000 0.419 79 L N 1.279 122.396 121.223 -0.177 0.000 2.353 79 L HA -0.139 4.201 4.340 -0.000 0.000 0.220 79 L C 2.156 178.998 176.870 -0.047 0.000 1.133 79 L CA 1.619 56.389 54.840 -0.116 0.000 0.798 79 L CB -0.648 41.346 42.059 -0.108 0.000 0.922 79 L HN 0.319 nan 8.230 nan 0.000 0.445 80 R N -1.094 119.380 120.500 -0.044 0.000 2.662 80 R HA 0.152 4.492 4.340 -0.000 0.000 0.396 80 R C -0.109 176.182 176.300 -0.015 0.000 1.096 80 R CA -0.187 55.900 56.100 -0.022 0.000 1.081 80 R CB -0.554 29.734 30.300 -0.020 0.000 1.382 80 R HN 0.158 nan 8.270 nan 0.000 0.580 81 N N 0.974 119.665 118.700 -0.015 0.000 2.425 81 N HA 0.199 4.939 4.740 -0.000 0.000 0.268 81 N C 0.743 176.258 175.510 0.009 0.000 0.991 81 N CA 0.345 53.393 53.050 -0.003 0.000 0.931 81 N CB 1.996 40.483 38.487 0.000 0.000 1.130 81 N HN 0.170 nan 8.380 nan 0.000 0.493 82 A N 4.995 127.821 122.820 0.010 0.000 1.896 82 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 82 A C 1.615 179.212 177.584 0.021 0.000 1.206 82 A CA 2.056 54.101 52.037 0.014 0.000 0.647 82 A CB -0.341 18.665 19.000 0.010 0.000 0.828 82 A HN 0.840 nan 8.150 nan 0.000 0.455 83 K N -0.594 119.821 120.400 0.024 0.000 2.426 83 K HA 0.371 4.691 4.320 -0.000 0.000 0.193 83 K C 1.388 178.016 176.600 0.047 0.000 1.028 83 K CA 0.402 56.708 56.287 0.032 0.000 1.047 83 K CB 0.039 32.558 32.500 0.030 0.000 0.821 83 K HN 0.464 nan 8.250 nan 0.000 0.513 84 L N 0.690 121.941 121.223 0.047 0.000 2.347 84 L HA 0.095 4.435 4.340 -0.000 0.000 0.196 84 L C 2.404 179.332 176.870 0.097 0.000 1.072 84 L CA 0.416 55.296 54.840 0.067 0.000 0.817 84 L CB -0.310 41.779 42.059 0.050 0.000 1.029 84 L HN 0.077 nan 8.230 nan 0.000 0.478 85 K N 1.196 121.636 120.400 0.067 0.000 2.144 85 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 85 K C -0.765 175.916 176.600 0.135 0.000 1.047 85 K CA 1.941 58.282 56.287 0.091 0.000 0.927 85 K CB -0.953 31.575 32.500 0.047 0.000 0.716 85 K HN 0.161 nan 8.250 nan 0.000 0.454 86 P HA -0.107 nan 4.420 nan 0.000 0.216 86 P C 1.450 178.805 177.300 0.092 0.000 1.153 86 P CA 0.981 64.129 63.100 0.080 0.000 0.844 86 P CB 0.020 31.751 31.700 0.052 0.000 0.787 87 V N -0.986 118.991 119.914 0.105 0.000 2.270 87 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 87 V C 2.440 178.621 176.094 0.144 0.000 1.043 87 V CA 1.690 64.052 62.300 0.103 0.000 1.014 87 V CB -1.544 30.334 31.823 0.091 0.000 0.645 87 V HN -0.025 nan 8.190 nan 0.000 0.447 88 Y N 1.656 121.994 120.300 0.063 0.000 2.102 88 Y HA -0.370 4.180 4.550 -0.000 0.000 0.280 88 Y C 2.259 178.201 175.900 0.070 0.000 1.178 88 Y CA 2.395 60.540 58.100 0.076 0.000 1.146 88 Y CB -0.506 37.994 38.460 0.067 0.000 0.968 88 Y HN 0.391 nan 8.280 nan 0.000 0.504 89 D N -0.834 119.667 120.400 0.168 0.000 2.104 89 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 89 D C 2.492 178.794 176.300 0.003 0.000 0.994 89 D CA 2.035 56.080 54.000 0.074 0.000 0.830 89 D CB -0.467 40.390 40.800 0.094 0.000 0.959 89 D HN 0.456 nan 8.370 nan 0.000 0.452 90 S N -0.088 115.628 115.700 0.026 0.000 2.400 90 S HA -0.114 4.356 4.470 -0.000 0.000 0.232 90 S C 0.953 175.570 174.600 0.028 0.000 1.025 90 S CA 0.305 58.521 58.200 0.028 0.000 0.993 90 S CB -0.613 62.609 63.200 0.037 0.000 0.808 90 S HN 0.160 nan 8.310 nan 0.000 0.478 91 L N 2.997 124.211 121.223 -0.014 0.000 2.464 91 L HA 0.248 4.588 4.340 -0.000 0.000 0.264 91 L C 0.672 177.500 176.870 -0.069 0.000 1.199 91 L CA -0.571 54.267 54.840 -0.003 0.000 0.818 91 L CB 0.172 42.222 42.059 -0.015 0.000 1.102 91 L HN 0.471 nan 8.230 nan 0.000 0.473 92 D N 1.118 121.493 120.400 -0.042 0.000 2.354 92 D HA 0.141 4.781 4.640 -0.000 0.000 0.247 92 D C 0.734 176.953 176.300 -0.135 0.000 1.138 92 D CA -0.188 53.763 54.000 -0.082 0.000 0.958 92 D CB 1.521 42.269 40.800 -0.087 0.000 1.144 92 D HN 0.569 nan 8.370 nan 0.000 0.458 93 A N 1.105 123.856 122.820 -0.114 0.000 1.948 93 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 93 A C 2.299 179.813 177.584 -0.117 0.000 1.177 93 A CA 1.531 53.512 52.037 -0.094 0.000 0.636 93 A CB -0.870 18.107 19.000 -0.038 0.000 0.815 93 A HN 0.448 nan 8.150 nan 0.000 0.449 94 V N -0.523 119.258 119.914 -0.223 0.000 2.358 94 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 94 V C 2.603 178.432 176.094 -0.442 0.000 1.047 94 V CA 2.168 64.207 62.300 -0.436 0.000 1.035 94 V CB -0.697 30.680 31.823 -0.743 0.000 0.658 94 V HN 0.529 nan 8.190 nan 0.000 0.452 95 R N -0.710 119.599 120.500 -0.318 0.000 2.148 95 R HA -0.057 4.283 4.340 -0.000 0.000 0.227 95 R C 2.542 178.837 176.300 -0.008 0.000 1.103 95 R CA 0.986 56.971 56.100 -0.192 0.000 0.983 95 R CB -0.183 30.052 30.300 -0.107 0.000 0.874 95 R HN 0.441 nan 8.270 nan 0.000 0.451 96 R N -0.447 120.009 120.500 -0.073 0.000 2.073 96 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 96 R C 2.309 178.700 176.300 0.152 0.000 1.134 96 R CA 1.568 57.633 56.100 -0.058 0.000 0.952 96 R CB -0.425 29.694 30.300 -0.301 0.000 0.850 96 R HN 0.254 nan 8.270 nan 0.000 0.433 97 C N -0.045 119.322 119.300 0.112 0.000 2.410 97 C HA -0.097 4.363 4.460 -0.000 0.000 0.281 97 C C 2.786 177.898 174.990 0.202 0.000 1.318 97 C CA 0.756 59.898 59.018 0.207 0.000 1.776 97 C CB -0.910 26.997 27.740 0.279 0.000 1.942 97 C HN 0.602 nan 8.230 nan 0.000 0.508 98 A N -0.354 122.505 122.820 0.065 0.000 1.897 98 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 98 A C 1.972 179.584 177.584 0.046 0.000 1.181 98 A CA 1.180 53.167 52.037 -0.083 0.000 0.620 98 A CB -0.626 17.944 19.000 -0.716 0.000 0.821 98 A HN 0.434 nan 8.150 nan 0.000 0.443 99 L N -0.142 121.223 121.223 0.238 0.000 2.079 99 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 99 L C 1.986 178.999 176.870 0.238 0.000 1.081 99 L CA 1.522 56.585 54.840 0.372 0.000 0.752 99 L CB -0.487 41.830 42.059 0.430 0.000 0.896 99 L HN 0.309 nan 8.230 nan 0.000 0.433 100 I N -0.227 120.478 120.570 0.225 0.000 2.394 100 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 100 I C 2.294 178.512 176.117 0.168 0.000 1.136 100 I CA 0.942 62.358 61.300 0.193 0.000 1.425 100 I CB -1.644 36.452 38.000 0.160 0.000 1.079 100 I HN 0.446 nan 8.210 nan 0.000 0.425 101 N N 0.939 119.707 118.700 0.112 0.000 2.289 101 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 101 N C 1.781 177.383 175.510 0.154 0.000 1.016 101 N CA 1.225 54.330 53.050 0.092 0.000 0.872 101 N CB 0.044 38.577 38.487 0.077 0.000 0.973 101 N HN 0.325 nan 8.380 nan 0.000 0.433 102 M N -0.702 118.958 119.600 0.099 0.000 2.216 102 M HA -0.044 4.436 4.480 -0.000 0.000 0.264 102 M C 2.173 178.485 176.300 0.019 0.000 1.080 102 M CA 0.618 55.893 55.300 -0.042 0.000 1.153 102 M CB -0.083 32.401 32.600 -0.194 0.000 1.356 102 M HN -0.121 nan 8.290 nan 0.000 0.432 103 V N 0.155 120.124 119.914 0.091 0.000 2.324 103 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 103 V C 2.148 178.338 176.094 0.159 0.000 1.060 103 V CA 1.974 64.339 62.300 0.108 0.000 1.042 103 V CB -0.632 31.270 31.823 0.131 0.000 0.650 103 V HN 0.303 nan 8.190 nan 0.000 0.450 104 F N 0.171 120.146 119.950 0.042 0.000 2.134 104 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 104 F C 2.588 178.428 175.800 0.065 0.000 1.097 104 F CA 2.225 60.264 58.000 0.066 0.000 1.264 104 F CB -0.379 38.680 39.000 0.099 0.000 1.001 104 F HN 0.188 nan 8.300 nan 0.000 0.479 105 Q N 0.108 120.052 119.800 0.239 0.000 2.083 105 Q HA -0.161 4.179 4.340 -0.000 0.000 0.198 105 Q C 1.523 177.578 176.000 0.091 0.000 0.969 105 Q CA 1.898 57.797 55.803 0.161 0.000 0.838 105 Q CB -0.017 28.814 28.738 0.156 0.000 0.900 105 Q HN 0.508 nan 8.270 nan 0.000 0.436 106 M N -2.366 117.262 119.600 0.046 0.000 2.687 106 M HA 0.430 4.910 4.480 -0.000 0.000 0.413 106 M C 0.097 176.418 176.300 0.035 0.000 1.216 106 M CA 0.213 55.536 55.300 0.039 0.000 0.871 106 M CB 1.293 33.903 32.600 0.016 0.000 1.481 106 M HN 0.137 nan 8.290 nan 0.000 0.521 107 G N 2.380 111.195 108.800 0.026 0.000 2.825 107 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.684 107 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.684 107 G C 0.049 174.966 174.900 0.028 0.000 1.528 107 G CA 0.262 45.372 45.100 0.016 0.000 0.963 107 G HN 0.794 nan 8.290 nan 0.000 0.577 108 E N -0.587 119.625 120.200 0.020 0.000 2.463 108 E HA -0.067 4.283 4.350 -0.000 0.000 0.201 108 E C 1.804 178.426 176.600 0.037 0.000 1.045 108 E CA 1.626 58.042 56.400 0.027 0.000 0.872 108 E CB -0.093 29.613 29.700 0.010 0.000 0.797 108 E HN 0.493 nan 8.360 nan 0.000 0.538 109 T N -1.031 113.546 114.554 0.037 0.000 3.014 109 T HA 0.144 4.494 4.350 -0.000 0.000 0.250 109 T C 1.343 176.077 174.700 0.057 0.000 1.060 109 T CA 0.451 62.574 62.100 0.038 0.000 1.040 109 T CB 0.463 69.344 68.868 0.021 0.000 0.971 109 T HN 0.349 nan 8.240 nan 0.000 0.497 110 G N 1.355 110.204 108.800 0.082 0.000 2.414 110 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.215 110 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.215 110 G C 1.621 176.701 174.900 0.301 0.000 1.188 110 G CA 0.886 46.073 45.100 0.144 0.000 0.783 110 G HN 0.395 nan 8.290 nan 0.000 0.537 111 V N 1.915 121.968 119.914 0.233 0.000 2.282 111 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 111 V C 3.348 179.621 176.094 0.299 0.000 1.057 111 V CA 2.151 64.596 62.300 0.241 0.000 1.032 111 V CB -1.064 30.801 31.823 0.069 0.000 0.645 111 V HN 0.471 nan 8.190 nan 0.000 0.447 112 A N 0.504 123.420 122.820 0.160 0.000 2.019 112 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 112 A C 2.286 179.918 177.584 0.080 0.000 1.164 112 A CA 1.681 53.781 52.037 0.105 0.000 0.644 112 A CB -0.976 18.058 19.000 0.057 0.000 0.805 112 A HN 0.584 nan 8.150 nan 0.000 0.449 113 G N -1.698 107.126 108.800 0.040 0.000 2.679 113 G HA2 0.080 4.040 3.960 -0.000 0.000 0.212 113 G HA3 0.080 4.040 3.960 -0.000 0.000 0.212 113 G C 0.469 175.244 174.900 -0.208 0.000 1.137 113 G CA 0.076 45.103 45.100 -0.122 0.000 0.787 113 G HN 0.425 nan 8.290 nan 0.000 0.534 114 F N 2.652 122.604 119.950 0.004 0.000 2.859 114 F HA 0.164 4.691 4.527 -0.000 0.000 0.315 114 F C 2.156 177.957 175.800 0.002 0.000 1.207 114 F CA -0.029 57.977 58.000 0.011 0.000 1.370 114 F CB -0.887 38.118 39.000 0.009 0.000 1.314 114 F HN -0.015 nan 8.300 nan 0.000 0.555 115 T N -0.757 113.844 114.554 0.078 0.000 2.567 115 T HA -0.399 3.951 4.350 -0.000 0.000 0.261 115 T C 1.978 176.708 174.700 0.049 0.000 1.123 115 T CA 2.188 64.318 62.100 0.049 0.000 1.166 115 T CB -0.496 68.380 68.868 0.015 0.000 0.860 115 T HN 0.463 nan 8.240 nan 0.000 0.436 116 N N 1.504 120.234 118.700 0.050 0.000 2.171 116 N HA -0.013 4.727 4.740 -0.000 0.000 0.184 116 N C 2.033 177.567 175.510 0.040 0.000 1.021 116 N CA 1.403 54.475 53.050 0.036 0.000 0.854 116 N CB -0.923 37.583 38.487 0.031 0.000 0.994 116 N HN 0.403 nan 8.380 nan 0.000 0.426 117 S N 1.447 117.196 115.700 0.081 0.000 2.359 117 S HA -0.032 4.438 4.470 -0.000 0.000 0.223 117 S C 1.945 176.545 174.600 -0.001 0.000 1.039 117 S CA 0.822 59.058 58.200 0.061 0.000 1.042 117 S CB -0.286 62.992 63.200 0.130 0.000 0.915 117 S HN 0.152 nan 8.310 nan 0.000 0.439 118 L N 1.540 122.777 121.223 0.024 0.000 2.127 118 L HA -0.026 4.314 4.340 -0.000 0.000 0.211 118 L C 2.363 179.222 176.870 -0.017 0.000 1.089 118 L CA 1.547 56.381 54.840 -0.010 0.000 0.757 118 L CB -1.325 40.754 42.059 0.034 0.000 0.899 118 L HN 0.280 nan 8.230 nan 0.000 0.434 119 R N -1.331 119.165 120.500 -0.007 0.000 2.092 119 R HA -0.101 4.239 4.340 -0.000 0.000 0.231 119 R C 2.239 178.503 176.300 -0.059 0.000 1.119 119 R CA 1.021 57.107 56.100 -0.024 0.000 0.970 119 R CB -0.093 30.197 30.300 -0.016 0.000 0.864 119 R HN 0.299 nan 8.270 nan 0.000 0.440 120 M N 0.055 119.618 119.600 -0.062 0.000 2.099 120 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 120 M C 2.133 178.322 176.300 -0.185 0.000 1.067 120 M CA 1.315 56.550 55.300 -0.108 0.000 1.124 120 M CB -0.721 31.842 32.600 -0.063 0.000 1.353 120 M HN 0.107 nan 8.290 nan 0.000 0.410 121 L N 0.720 121.873 121.223 -0.117 0.000 2.042 121 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 121 L C 2.591 179.391 176.870 -0.116 0.000 1.076 121 L CA 1.870 56.674 54.840 -0.061 0.000 0.749 121 L CB -1.450 40.568 42.059 -0.067 0.000 0.893 121 L HN 0.446 nan 8.230 nan 0.000 0.432 122 Q N -0.992 118.758 119.800 -0.084 0.000 2.170 122 Q HA -0.216 4.124 4.340 -0.000 0.000 0.203 122 Q C 1.731 177.656 176.000 -0.125 0.000 0.976 122 Q CA 1.413 57.180 55.803 -0.061 0.000 0.858 122 Q CB 0.085 28.804 28.738 -0.032 0.000 0.907 122 Q HN 0.551 nan 8.270 nan 0.000 0.433 123 Q N -0.655 119.022 119.800 -0.204 0.000 2.246 123 Q HA 0.081 4.421 4.340 -0.000 0.000 0.202 123 Q C -0.390 175.371 176.000 -0.397 0.000 0.883 123 Q CA -0.068 55.596 55.803 -0.232 0.000 0.952 123 Q CB 0.599 29.233 28.738 -0.175 0.000 1.078 123 Q HN 0.196 nan 8.270 nan 0.000 0.493 124 K N 0.232 120.203 120.400 -0.716 0.000 3.209 124 K HA -0.196 4.124 4.320 -0.000 0.000 0.289 124 K C -0.472 175.287 176.600 -1.401 0.000 1.191 124 K CA 0.488 55.979 56.287 -1.326 0.000 0.851 124 K CB -0.523 31.600 32.500 -0.628 0.000 1.242 124 K HN 0.177 nan 8.250 nan 0.000 0.480 125 R N 0.178 120.121 120.500 -0.929 0.000 4.231 125 R HA 0.050 4.390 4.340 -0.000 0.000 0.250 125 R C 0.590 176.708 176.300 -0.303 0.000 1.600 125 R CA -0.202 55.598 56.100 -0.501 0.000 1.523 125 R CB -0.201 29.941 30.300 -0.263 0.000 1.422 125 R HN 0.294 nan 8.270 nan 0.000 0.759 126 W N 0.458 121.766 121.300 0.014 0.000 2.302 126 W HA -0.282 4.378 4.660 -0.000 0.000 0.320 126 W C 1.619 178.162 176.519 0.039 0.000 1.241 126 W CA 0.429 57.794 57.345 0.034 0.000 1.264 126 W CB -0.255 29.234 29.460 0.048 0.000 1.154 126 W HN 0.322 nan 8.180 nan 0.000 0.483 127 D N 0.406 120.951 120.400 0.241 0.000 2.137 127 D HA -0.225 4.415 4.640 -0.000 0.000 0.189 127 D C 1.778 178.142 176.300 0.108 0.000 0.998 127 D CA 2.046 56.136 54.000 0.149 0.000 0.839 127 D CB -0.597 40.262 40.800 0.098 0.000 0.962 127 D HN 0.105 nan 8.370 nan 0.000 0.446 128 E N -0.008 120.229 120.200 0.060 0.000 2.086 128 E HA -0.251 4.099 4.350 -0.000 0.000 0.205 128 E C 1.974 178.611 176.600 0.062 0.000 1.027 128 E CA 1.780 58.203 56.400 0.039 0.000 0.830 128 E CB -0.371 29.328 29.700 -0.001 0.000 0.751 128 E HN 0.309 nan 8.360 nan 0.000 0.456 129 A N 0.779 123.643 122.820 0.073 0.000 1.883 129 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 129 A C 2.376 180.039 177.584 0.132 0.000 1.186 129 A CA 2.307 54.396 52.037 0.087 0.000 0.624 129 A CB -1.139 17.907 19.000 0.076 0.000 0.822 129 A HN 0.343 nan 8.150 nan 0.000 0.444 130 A N 0.027 122.949 122.820 0.170 0.000 1.849 130 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 130 A C 2.447 180.114 177.584 0.138 0.000 1.202 130 A CA 3.236 55.384 52.037 0.186 0.000 0.629 130 A CB -1.637 17.477 19.000 0.190 0.000 0.834 130 A HN 1.387 nan 8.150 nan 0.000 0.447 131 V N -0.586 119.382 119.914 0.091 0.000 2.317 131 V HA -0.371 3.749 4.120 -0.000 0.000 0.251 131 V C 1.856 177.976 176.094 0.043 0.000 1.065 131 V CA 3.041 65.367 62.300 0.044 0.000 1.049 131 V CB -1.450 30.390 31.823 0.028 0.000 0.651 131 V HN 0.569 nan 8.190 nan 0.000 0.450 132 N N 0.439 119.186 118.700 0.078 0.000 2.084 132 N HA -0.013 4.727 4.740 -0.000 0.000 0.190 132 N C 1.767 177.371 175.510 0.157 0.000 1.030 132 N CA 1.971 55.080 53.050 0.098 0.000 0.849 132 N CB -0.456 38.095 38.487 0.107 0.000 1.012 132 N HN 0.537 nan 8.380 nan 0.000 0.423 133 L N 0.045 121.395 121.223 0.211 0.000 2.079 133 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 133 L C 2.145 179.192 176.870 0.295 0.000 1.081 133 L CA 1.051 56.094 54.840 0.340 0.000 0.752 133 L CB -0.497 41.796 42.059 0.389 0.000 0.896 133 L HN 0.238 nan 8.230 nan 0.000 0.433 134 A N 0.447 123.305 122.820 0.064 0.000 2.121 134 A HA -0.145 4.174 4.320 -0.000 0.000 0.218 134 A C 1.364 178.566 177.584 -0.636 0.000 1.154 134 A CA 0.787 52.514 52.037 -0.518 0.000 0.679 134 A CB -0.417 18.259 19.000 -0.540 0.000 0.795 134 A HN 0.479 nan 8.150 nan 0.000 0.458 135 K N 0.647 120.945 120.400 -0.168 0.000 2.403 135 K HA 0.395 4.715 4.320 -0.000 0.000 0.235 135 K C -0.638 176.008 176.600 0.076 0.000 1.142 135 K CA 0.253 56.491 56.287 -0.083 0.000 1.114 135 K CB -0.035 32.440 32.500 -0.043 0.000 1.777 135 K HN 0.246 nan 8.250 nan 0.000 0.424 136 S N 0.450 116.236 115.700 0.143 0.000 2.552 136 S HA 0.247 4.717 4.470 -0.000 0.000 0.272 136 S C 0.432 175.220 174.600 0.314 0.000 1.150 136 S CA -1.083 57.296 58.200 0.298 0.000 0.849 136 S CB 1.845 65.400 63.200 0.593 0.000 1.113 136 S HN 0.586 nan 8.310 nan 0.000 0.458 137 R N -0.024 120.646 120.500 0.283 0.000 2.105 137 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 137 R C 1.909 178.416 176.300 0.344 0.000 1.135 137 R CA 2.358 58.610 56.100 0.253 0.000 0.967 137 R CB -0.474 29.942 30.300 0.194 0.000 0.861 137 R HN 0.804 nan 8.270 nan 0.000 0.442 138 W N 0.447 121.903 121.300 0.261 0.000 2.318 138 W HA -0.309 4.351 4.660 -0.000 0.000 0.313 138 W C 1.714 178.356 176.519 0.205 0.000 1.221 138 W CA 1.786 59.272 57.345 0.235 0.000 1.266 138 W CB -1.050 28.580 29.460 0.283 0.000 1.150 138 W HN 0.149 nan 8.180 nan 0.000 0.496 139 Y N 2.167 122.446 120.300 -0.034 0.000 2.030 139 Y HA -0.373 4.177 4.550 -0.000 0.000 0.274 139 Y C 2.591 178.395 175.900 -0.160 0.000 1.153 139 Y CA 2.935 60.859 58.100 -0.294 0.000 1.115 139 Y CB -1.112 37.278 38.460 -0.116 0.000 0.969 139 Y HN 0.009 nan 8.280 nan 0.000 0.488 140 N N -0.075 118.805 118.700 0.300 0.000 2.137 140 N HA -0.224 4.515 4.740 -0.000 0.000 0.190 140 N C 1.673 177.228 175.510 0.075 0.000 1.017 140 N CA 1.746 54.906 53.050 0.183 0.000 0.859 140 N CB -0.365 38.211 38.487 0.148 0.000 1.002 140 N HN 0.612 nan 8.380 nan 0.000 0.428 141 Q N 0.023 119.869 119.800 0.078 0.000 2.083 141 Q HA -0.032 4.308 4.340 -0.000 0.000 0.198 141 Q C 0.691 176.690 176.000 -0.001 0.000 0.969 141 Q CA 1.181 57.020 55.803 0.059 0.000 0.838 141 Q CB 0.001 28.809 28.738 0.117 0.000 0.900 141 Q HN 0.448 nan 8.270 nan 0.000 0.436 142 T N -1.946 112.558 114.554 -0.083 0.000 3.466 142 T HA 0.279 4.629 4.350 -0.000 0.000 0.297 142 T C -2.439 172.033 174.700 -0.381 0.000 1.640 142 T CA -1.740 60.267 62.100 -0.156 0.000 1.631 142 T CB 1.186 70.022 68.868 -0.054 0.000 0.928 142 T HN -0.149 nan 8.240 nan 0.000 0.688 143 P HA -0.181 nan 4.420 nan 0.000 0.216 143 P C 1.331 178.310 177.300 -0.534 0.000 1.157 143 P CA 1.352 64.113 63.100 -0.564 0.000 0.880 143 P CB 0.113 31.643 31.700 -0.283 0.000 0.791 144 N N -0.787 117.725 118.700 -0.314 0.000 2.004 144 N HA -0.219 4.521 4.740 -0.000 0.000 0.196 144 N C 1.985 177.337 175.510 -0.263 0.000 1.064 144 N CA 1.193 54.096 53.050 -0.245 0.000 0.855 144 N CB -0.388 38.004 38.487 -0.158 0.000 1.056 144 N HN -0.060 nan 8.380 nan 0.000 0.423 145 R N 1.133 121.515 120.500 -0.198 0.000 2.133 145 R HA -0.220 4.120 4.340 -0.000 0.000 0.245 145 R C 1.938 178.150 176.300 -0.147 0.000 1.137 145 R CA 2.072 58.109 56.100 -0.104 0.000 0.947 145 R CB -0.680 29.611 30.300 -0.015 0.000 0.865 145 R HN 0.307 nan 8.270 nan 0.000 0.437 146 A N 0.242 122.804 122.820 -0.430 0.000 1.898 146 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 146 A C 2.068 179.370 177.584 -0.469 0.000 1.181 146 A CA 1.704 53.289 52.037 -0.752 0.000 0.620 146 A CB -0.459 17.523 19.000 -1.698 0.000 0.819 146 A HN 0.450 nan 8.150 nan 0.000 0.442 147 K N -0.510 119.605 120.400 -0.475 0.000 2.044 147 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 147 K C 2.328 178.833 176.600 -0.157 0.000 1.049 147 K CA 1.720 57.840 56.287 -0.277 0.000 0.927 147 K CB -0.212 32.131 32.500 -0.261 0.000 0.713 147 K HN 0.391 nan 8.250 nan 0.000 0.443 148 R N 0.250 120.634 120.500 -0.194 0.000 2.081 148 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 148 R C 2.314 178.596 176.300 -0.030 0.000 1.131 148 R CA 1.302 57.268 56.100 -0.223 0.000 0.960 148 R CB -0.373 29.656 30.300 -0.451 0.000 0.856 148 R HN 0.051 nan 8.270 nan 0.000 0.436 149 V N 1.349 121.307 119.914 0.073 0.000 2.323 149 V HA -0.196 3.923 4.120 -0.000 0.000 0.244 149 V C 2.288 178.441 176.094 0.099 0.000 1.041 149 V CA 1.514 63.901 62.300 0.144 0.000 1.025 149 V CB -0.293 31.751 31.823 0.368 0.000 0.656 149 V HN 0.274 nan 8.190 nan 0.000 0.451 150 I N 0.118 120.812 120.570 0.208 0.000 2.264 150 I HA -0.270 3.899 4.170 -0.000 0.000 0.248 150 I C 2.457 178.674 176.117 0.167 0.000 1.111 150 I CA 1.916 63.388 61.300 0.287 0.000 1.382 150 I CB -0.736 37.399 38.000 0.225 0.000 1.060 150 I HN 0.338 nan 8.210 nan 0.000 0.418 151 T N 0.011 114.600 114.554 0.058 0.000 2.833 151 T HA -0.130 4.219 4.350 -0.000 0.000 0.269 151 T C 1.845 176.523 174.700 -0.035 0.000 1.054 151 T CA 1.818 63.927 62.100 0.016 0.000 1.135 151 T CB -0.254 68.601 68.868 -0.022 0.000 0.869 151 T HN 0.398 nan 8.240 nan 0.000 0.466 152 T N 1.417 115.921 114.554 -0.082 0.000 2.904 152 T HA 0.047 4.397 4.350 -0.000 0.000 0.267 152 T C 1.459 175.958 174.700 -0.335 0.000 1.059 152 T CA 0.701 62.654 62.100 -0.245 0.000 1.137 152 T CB -0.335 68.350 68.868 -0.305 0.000 0.879 152 T HN 0.271 nan 8.240 nan 0.000 0.467 153 F N 1.414 121.292 119.950 -0.120 0.000 2.259 153 F HA 0.174 4.701 4.527 -0.000 0.000 0.298 153 F C 2.526 178.138 175.800 -0.314 0.000 1.088 153 F CA 0.283 58.170 58.000 -0.188 0.000 1.358 153 F CB -0.358 38.660 39.000 0.032 0.000 1.040 153 F HN -0.031 nan 8.300 nan 0.000 0.505 154 R N -0.456 120.056 120.500 0.021 0.000 2.062 154 R HA -0.095 4.244 4.340 -0.000 0.000 0.231 154 R C 2.061 178.235 176.300 -0.211 0.000 1.136 154 R CA 2.027 58.123 56.100 -0.007 0.000 0.948 154 R CB -0.698 29.642 30.300 0.067 0.000 0.845 154 R HN 0.205 nan 8.270 nan 0.000 0.430 155 T N -1.487 112.943 114.554 -0.207 0.000 2.852 155 T HA 0.056 4.406 4.350 -0.000 0.000 0.256 155 T C 1.126 175.637 174.700 -0.316 0.000 1.038 155 T CA 1.186 63.158 62.100 -0.213 0.000 1.141 155 T CB -0.042 68.736 68.868 -0.150 0.000 0.869 155 T HN 0.562 nan 8.240 nan 0.000 0.439 156 G N 2.183 110.739 108.800 -0.406 0.000 2.132 156 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.228 156 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.228 156 G C 0.290 174.934 174.900 -0.426 0.000 1.000 156 G CA 0.523 45.352 45.100 -0.452 0.000 0.693 156 G HN 0.976 nan 8.290 nan 0.000 0.515 157 T N -4.402 109.916 114.554 -0.393 0.000 2.838 157 T HA 0.603 4.953 4.350 -0.000 0.000 0.292 157 T C 0.191 174.731 174.700 -0.268 0.000 1.113 157 T CA -0.496 61.400 62.100 -0.341 0.000 1.008 157 T CB 1.262 70.047 68.868 -0.138 0.000 1.259 157 T HN 0.401 nan 8.240 nan 0.000 0.520 158 W N 0.409 121.704 121.300 -0.008 0.000 3.194 158 W HA 0.249 4.909 4.660 0.000 0.000 0.408 158 W C 0.658 177.246 176.519 0.116 0.000 1.072 158 W CA -0.697 56.688 57.345 0.068 0.000 1.953 158 W CB 0.151 29.606 29.460 -0.008 0.000 1.091 158 W HN 0.723 nan 8.180 nan 0.000 0.699 159 D N 1.144 121.666 120.400 0.204 0.000 2.172 159 D HA -0.245 4.395 4.640 -0.000 0.000 0.196 159 D C 2.187 178.546 176.300 0.099 0.000 0.999 159 D CA 1.705 55.778 54.000 0.122 0.000 0.856 159 D CB -0.617 40.211 40.800 0.046 0.000 0.934 159 D HN 0.205 nan 8.370 nan 0.000 0.453 160 A N -0.562 122.306 122.820 0.080 0.000 2.248 160 A HA -0.111 4.209 4.320 -0.000 0.000 0.210 160 A C 0.753 178.201 177.584 -0.226 0.000 1.174 160 A CA 0.667 52.645 52.037 -0.098 0.000 0.750 160 A CB -0.502 18.377 19.000 -0.202 0.000 0.780 160 A HN 0.286 nan 8.150 nan 0.000 0.478 161 Y N -1.529 118.793 120.300 0.037 0.000 2.557 161 Y HA 0.498 5.048 4.550 -0.000 0.000 0.247 161 Y C 0.938 176.824 175.900 -0.024 0.000 1.164 161 Y CA 0.566 58.656 58.100 -0.016 0.000 1.218 161 Y CB 0.011 38.427 38.460 -0.074 0.000 1.210 161 Y HN 0.287 nan 8.280 nan 0.000 0.529 162 K N 0.000 120.483 120.400 0.138 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.336 56.287 0.082 0.000 0.838 162 K CB 0.000 32.552 32.500 0.086 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543