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 1xnr_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 R N 0.146 120.650 120.500 0.007 0.000 2.090 3 R HA 0.099 4.439 4.340 -0.000 0.000 0.219 3 R C 2.079 178.383 176.300 0.005 0.000 1.100 3 R CA 1.098 57.202 56.100 0.007 0.000 0.991 3 R CB 0.025 30.327 30.300 0.004 0.000 0.893 3 R HN 0.697 nan 8.270 nan 0.000 0.443 4 R N 0.130 120.632 120.500 0.004 0.000 2.089 4 R HA -0.003 4.337 4.340 -0.000 0.000 0.222 4 R C 0.488 176.791 176.300 0.004 0.000 1.151 4 R CA 1.238 57.340 56.100 0.003 0.000 0.908 4 R CB -0.112 30.190 30.300 0.002 0.000 0.813 4 R HN 0.054 nan 8.270 nan 0.000 0.440 5 R N 0.998 121.501 120.500 0.004 0.000 2.532 5 R HA 0.287 4.627 4.340 -0.000 0.000 0.295 5 R C -0.441 175.863 176.300 0.006 0.000 0.968 5 R CA -0.639 55.464 56.100 0.005 0.000 0.916 5 R CB 1.416 31.719 30.300 0.004 0.000 1.124 5 R HN 0.125 nan 8.270 nan 0.000 0.463 6 R N 1.835 122.340 120.500 0.008 0.000 2.808 6 R HA 0.038 4.378 4.340 -0.000 0.000 0.248 6 R C 0.052 176.355 176.300 0.006 0.000 1.539 6 R CA -0.079 56.027 56.100 0.009 0.000 1.071 6 R CB -0.190 30.116 30.300 0.010 0.000 1.172 6 R HN 0.608 nan 8.270 nan 0.000 0.579 7 A N 3.055 125.878 122.820 0.005 0.000 2.610 7 A HA -0.143 4.177 4.320 -0.000 0.000 0.250 7 A C 0.188 177.772 177.584 0.000 0.000 0.978 7 A CA 0.085 52.123 52.037 0.002 0.000 0.827 7 A CB -0.009 18.991 19.000 0.001 0.000 0.867 7 A HN 0.630 nan 8.150 nan 0.000 0.495 8 E N 1.981 122.181 120.200 -0.000 0.000 2.366 8 E HA 0.410 4.760 4.350 -0.000 0.000 0.266 8 E C -0.339 176.258 176.600 -0.004 0.000 1.051 8 E CA -0.836 55.563 56.400 -0.001 0.000 0.884 8 E CB 0.172 29.871 29.700 -0.001 0.000 1.006 8 E HN 0.284 nan 8.360 nan 0.000 0.417 9 V N 3.419 123.330 119.914 -0.005 0.000 2.425 9 V HA -0.015 4.105 4.120 -0.000 0.000 0.276 9 V C 1.093 177.183 176.094 -0.007 0.000 1.017 9 V CA -0.059 62.236 62.300 -0.008 0.000 1.062 9 V CB -0.432 31.385 31.823 -0.010 0.000 0.997 9 V HN 0.612 nan 8.190 nan 0.000 0.476 10 R N 3.973 124.468 120.500 -0.008 0.000 2.583 10 R HA 0.017 4.357 4.340 -0.000 0.000 0.274 10 R C 0.038 176.334 176.300 -0.007 0.000 0.998 10 R CA -0.097 55.998 56.100 -0.007 0.000 1.081 10 R CB 0.341 30.636 30.300 -0.010 0.000 0.940 10 R HN 0.684 nan 8.270 nan 0.000 0.413 11 Q N 2.526 122.324 119.800 -0.004 0.000 2.221 11 Q HA 0.441 4.781 4.340 -0.000 0.000 0.242 11 Q C -1.013 174.986 176.000 -0.001 0.000 0.940 11 Q CA -0.348 55.454 55.803 -0.002 0.000 0.896 11 Q CB 1.338 30.077 28.738 0.001 0.000 1.226 11 Q HN 0.394 nan 8.270 nan 0.000 0.463 12 L N 2.019 123.243 121.223 0.001 0.000 2.381 12 L HA 0.442 4.782 4.340 -0.000 0.000 0.268 12 L C -0.495 176.380 176.870 0.008 0.000 0.997 12 L CA -0.899 53.941 54.840 0.001 0.000 0.818 12 L CB 1.696 43.754 42.059 -0.003 0.000 1.310 12 L HN 0.589 nan 8.230 nan 0.000 0.416 13 Q N 3.751 123.557 119.800 0.010 0.000 2.297 13 Q HA 0.261 4.601 4.340 -0.000 0.000 0.267 13 Q C -1.961 174.055 176.000 0.027 0.000 1.006 13 Q CA -1.474 54.340 55.803 0.018 0.000 0.896 13 Q CB 0.769 29.518 28.738 0.019 0.000 1.186 13 Q HN 0.337 nan 8.270 nan 0.000 0.392 14 P HA -0.166 nan 4.420 nan 0.000 0.271 14 P C -0.094 177.248 177.300 0.069 0.000 1.228 14 P CA -0.150 62.980 63.100 0.050 0.000 0.797 14 P CB 0.596 32.327 31.700 0.052 0.000 0.914 15 D N 0.143 120.603 120.400 0.101 0.000 2.488 15 D HA -0.025 4.615 4.640 -0.000 0.000 0.238 15 D C 1.012 177.408 176.300 0.161 0.000 1.138 15 D CA -0.057 54.039 54.000 0.161 0.000 0.873 15 D CB 0.294 41.249 40.800 0.259 0.000 1.183 15 D HN 0.069 nan 8.370 nan 0.000 0.458 16 L N 3.665 124.998 121.223 0.183 0.000 2.650 16 L HA 0.034 4.374 4.340 -0.000 0.000 0.235 16 L C 1.175 178.098 176.870 0.087 0.000 1.149 16 L CA 0.298 55.211 54.840 0.122 0.000 0.887 16 L CB -1.042 41.091 42.059 0.124 0.000 1.021 16 L HN 0.333 nan 8.230 nan 0.000 0.441 17 V N -2.939 117.066 119.914 0.153 0.000 3.570 17 V HA 0.005 4.125 4.120 -0.000 0.000 0.193 17 V C 1.381 177.470 176.094 -0.008 0.000 1.386 17 V CA 0.094 62.406 62.300 0.019 0.000 1.285 17 V CB 0.003 31.780 31.823 -0.076 0.000 1.237 17 V HN 0.043 nan 8.190 nan 0.000 0.553 18 Y N 1.595 121.971 120.300 0.126 0.000 2.500 18 Y HA 0.492 5.042 4.550 -0.000 0.000 0.270 18 Y C 1.905 177.852 175.900 0.079 0.000 1.134 18 Y CA 0.430 58.593 58.100 0.106 0.000 1.293 18 Y CB -0.082 38.469 38.460 0.152 0.000 1.063 18 Y HN 0.404 nan 8.280 nan 0.000 0.534 19 G N 1.106 110.036 108.800 0.217 0.000 2.273 19 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.280 19 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.280 19 G C -0.411 174.567 174.900 0.130 0.000 1.047 19 G CA 0.526 45.706 45.100 0.134 0.000 0.869 19 G HN 0.372 nan 8.290 nan 0.000 0.502 20 D N -0.382 120.110 120.400 0.153 0.000 2.308 20 D HA 0.434 5.074 4.640 -0.000 0.000 0.242 20 D C 1.851 178.191 176.300 0.067 0.000 1.059 20 D CA 0.028 54.094 54.000 0.111 0.000 0.830 20 D CB 1.941 42.819 40.800 0.131 0.000 1.161 20 D HN 0.379 nan 8.370 nan 0.000 0.494 21 V N 3.249 123.195 119.914 0.053 0.000 2.287 21 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 21 V C 2.400 178.511 176.094 0.029 0.000 1.053 21 V CA 1.177 63.496 62.300 0.033 0.000 1.027 21 V CB -0.994 30.846 31.823 0.028 0.000 0.646 21 V HN 0.559 nan 8.190 nan 0.000 0.447 22 L N 0.591 121.847 121.223 0.055 0.000 1.997 22 L HA -0.162 4.178 4.340 -0.000 0.000 0.216 22 L C 2.486 179.416 176.870 0.101 0.000 1.074 22 L CA 2.523 57.421 54.840 0.097 0.000 0.763 22 L CB -0.888 41.258 42.059 0.144 0.000 0.890 22 L HN 0.213 nan 8.230 nan 0.000 0.434 23 V N -0.240 119.673 119.914 -0.002 0.000 2.220 23 V HA -0.426 3.694 4.120 -0.000 0.000 0.250 23 V C 2.492 178.386 176.094 -0.333 0.000 1.056 23 V CA 2.630 64.702 62.300 -0.379 0.000 1.016 23 V CB -1.478 30.112 31.823 -0.389 0.000 0.639 23 V HN 0.682 nan 8.190 nan 0.000 0.446 24 T N 0.575 115.030 114.554 -0.164 0.000 2.620 24 T HA -0.347 4.003 4.350 -0.000 0.000 0.267 24 T C 2.005 176.638 174.700 -0.110 0.000 1.044 24 T CA 2.175 64.204 62.100 -0.119 0.000 1.161 24 T CB -0.832 68.013 68.868 -0.039 0.000 0.862 24 T HN 0.645 nan 8.240 nan 0.000 0.438 25 A N 1.618 124.409 122.820 -0.047 0.000 1.870 25 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 25 A C 2.016 179.590 177.584 -0.016 0.000 1.224 25 A CA 2.293 54.322 52.037 -0.014 0.000 0.650 25 A CB -1.408 17.611 19.000 0.032 0.000 0.836 25 A HN 0.441 nan 8.150 nan 0.000 0.454 26 F N 0.763 120.623 119.950 -0.150 0.000 2.087 26 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 26 F C 2.055 177.701 175.800 -0.257 0.000 1.100 26 F CA 1.998 59.898 58.000 -0.167 0.000 1.226 26 F CB -0.384 38.472 39.000 -0.240 0.000 0.983 26 F HN 0.247 nan 8.300 nan 0.000 0.479 27 I N -0.100 120.260 120.570 -0.350 0.000 2.361 27 I HA -0.335 3.835 4.170 -0.000 0.000 0.251 27 I C 1.861 177.827 176.117 -0.251 0.000 1.133 27 I CA 1.497 62.583 61.300 -0.357 0.000 1.413 27 I CB -0.730 37.086 38.000 -0.306 0.000 1.073 27 I HN 0.176 nan 8.210 nan 0.000 0.424 28 N N 0.913 119.501 118.700 -0.187 0.000 2.106 28 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 28 N C 1.821 177.242 175.510 -0.148 0.000 1.029 28 N CA 0.939 53.910 53.050 -0.132 0.000 0.848 28 N CB -0.094 38.340 38.487 -0.087 0.000 1.007 28 N HN 0.108 nan 8.380 nan 0.000 0.423 29 K N 0.746 121.037 120.400 -0.181 0.000 2.097 29 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 29 K C 1.936 178.405 176.600 -0.218 0.000 1.049 29 K CA 0.708 56.889 56.287 -0.175 0.000 0.933 29 K CB -0.425 31.975 32.500 -0.168 0.000 0.717 29 K HN 0.312 nan 8.250 nan 0.000 0.442 30 I N 0.624 120.992 120.570 -0.336 0.000 2.226 30 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 30 I C 1.713 177.730 176.117 -0.166 0.000 1.100 30 I CA 0.294 61.418 61.300 -0.293 0.000 1.374 30 I CB -0.147 37.634 38.000 -0.365 0.000 1.057 30 I HN 0.199 nan 8.210 nan 0.000 0.413 31 M N 2.548 122.059 119.600 -0.147 0.000 2.252 31 M HA 0.064 4.544 4.480 -0.000 0.000 0.329 31 M C 0.138 176.396 176.300 -0.070 0.000 1.101 31 M CA 0.890 56.136 55.300 -0.091 0.000 1.117 31 M CB 0.332 32.885 32.600 -0.078 0.000 1.563 31 M HN 0.231 nan 8.290 nan 0.000 0.445 32 R N 2.241 122.712 120.500 -0.049 0.000 2.739 32 R HA 0.370 4.710 4.340 -0.000 0.000 0.271 32 R C -0.784 175.500 176.300 -0.026 0.000 1.010 32 R CA -0.710 55.368 56.100 -0.036 0.000 0.897 32 R CB 0.910 31.190 30.300 -0.033 0.000 1.236 32 R HN 0.789 nan 8.270 nan 0.000 0.466 33 D N 0.385 120.773 120.400 -0.020 0.000 3.039 33 D HA -0.207 4.433 4.640 -0.000 0.000 0.222 33 D C 0.794 177.085 176.300 -0.014 0.000 1.179 33 D CA 2.111 56.102 54.000 -0.015 0.000 0.880 33 D CB -1.040 39.753 40.800 -0.012 0.000 1.115 33 D HN 1.169 nan 8.370 nan 0.000 0.416 34 G N 0.250 109.039 108.800 -0.019 0.000 2.179 34 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.257 34 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.257 34 G C 0.275 175.167 174.900 -0.014 0.000 1.010 34 G CA 0.650 45.740 45.100 -0.017 0.000 0.736 34 G HN 0.459 nan 8.290 nan 0.000 0.513 35 K N 0.383 120.774 120.400 -0.015 0.000 2.333 35 K HA 0.208 4.528 4.320 -0.000 0.000 0.241 35 K C 1.422 178.015 176.600 -0.012 0.000 1.193 35 K CA -0.262 56.019 56.287 -0.010 0.000 1.142 35 K CB 0.479 32.974 32.500 -0.009 0.000 1.731 35 K HN 0.304 nan 8.250 nan 0.000 0.344 36 K N 1.414 121.808 120.400 -0.010 0.000 2.585 36 K HA -0.148 4.172 4.320 -0.000 0.000 0.194 36 K C 1.010 177.615 176.600 0.008 0.000 1.037 36 K CA 0.795 57.076 56.287 -0.010 0.000 0.964 36 K CB 0.084 32.580 32.500 -0.006 0.000 0.787 36 K HN 0.425 nan 8.250 nan 0.000 0.488 37 N N 0.061 118.770 118.700 0.015 0.000 2.244 37 N HA -0.115 4.625 4.740 -0.000 0.000 0.189 37 N C 1.745 177.277 175.510 0.035 0.000 1.047 37 N CA 0.375 53.446 53.050 0.035 0.000 0.870 37 N CB -0.044 38.461 38.487 0.030 0.000 1.041 37 N HN 0.055 nan 8.380 nan 0.000 0.448 38 L N 1.880 123.115 121.223 0.021 0.000 2.211 38 L HA -0.201 4.139 4.340 -0.000 0.000 0.216 38 L C 1.972 178.847 176.870 0.008 0.000 1.092 38 L CA 1.768 56.617 54.840 0.016 0.000 0.767 38 L CB -0.860 41.202 42.059 0.004 0.000 0.894 38 L HN 0.253 nan 8.230 nan 0.000 0.437 39 A N -0.568 122.247 122.820 -0.008 0.000 1.826 39 A HA 0.053 4.373 4.320 -0.000 0.000 0.214 39 A C 2.502 180.072 177.584 -0.023 0.000 1.212 39 A CA 1.937 53.950 52.037 -0.039 0.000 0.605 39 A CB -1.425 17.532 19.000 -0.070 0.000 0.861 39 A HN 0.584 nan 8.150 nan 0.000 0.447 40 A N -0.049 122.771 122.820 0.000 0.000 1.894 40 A HA -0.326 3.994 4.320 -0.000 0.000 0.220 40 A C 2.229 179.887 177.584 0.124 0.000 1.237 40 A CA 2.314 54.377 52.037 0.043 0.000 0.660 40 A CB -0.786 18.331 19.000 0.195 0.000 0.835 40 A HN 0.587 nan 8.150 nan 0.000 0.461 41 R N -0.864 119.736 120.500 0.167 0.000 2.148 41 R HA -0.189 4.151 4.340 -0.000 0.000 0.230 41 R C 2.127 178.495 176.300 0.113 0.000 1.120 41 R CA 1.951 58.157 56.100 0.177 0.000 0.902 41 R CB -0.839 29.520 30.300 0.098 0.000 0.839 41 R HN 0.621 nan 8.270 nan 0.000 0.431 42 I N 0.072 120.671 120.570 0.049 0.000 2.151 42 I HA -0.420 3.750 4.170 -0.000 0.000 0.236 42 I C 2.382 178.501 176.117 0.003 0.000 1.000 42 I CA 1.990 63.303 61.300 0.021 0.000 1.285 42 I CB -0.532 37.472 38.000 0.007 0.000 0.994 42 I HN 0.201 nan 8.210 nan 0.000 0.396 43 F N 0.548 120.401 119.950 -0.163 0.000 2.225 43 F HA -0.293 4.234 4.527 -0.000 0.000 0.302 43 F C 2.176 177.846 175.800 -0.217 0.000 1.068 43 F CA 1.611 59.480 58.000 -0.218 0.000 1.327 43 F CB -0.493 38.273 39.000 -0.390 0.000 1.043 43 F HN 0.086 nan 8.300 nan 0.000 0.506 44 Y N -0.106 120.100 120.300 -0.157 0.000 2.201 44 Y HA -0.149 4.401 4.550 -0.000 0.000 0.292 44 Y C 2.467 178.259 175.900 -0.180 0.000 1.119 44 Y CA 0.521 58.500 58.100 -0.203 0.000 1.127 44 Y CB -0.567 37.897 38.460 0.007 0.000 1.019 44 Y HN -0.092 nan 8.280 nan 0.000 0.514 45 D N 0.548 120.989 120.400 0.068 0.000 2.191 45 D HA -0.271 4.369 4.640 -0.000 0.000 0.195 45 D C 2.096 178.358 176.300 -0.063 0.000 1.003 45 D CA 1.545 55.550 54.000 0.008 0.000 0.867 45 D CB -0.407 40.398 40.800 0.008 0.000 0.926 45 D HN 0.414 nan 8.370 nan 0.000 0.450 46 A N 0.738 123.480 122.820 -0.130 0.000 1.841 46 A HA -0.179 4.141 4.320 -0.000 0.000 0.214 46 A C 2.615 180.073 177.584 -0.211 0.000 1.195 46 A CA 1.434 53.365 52.037 -0.176 0.000 0.611 46 A CB -1.048 17.839 19.000 -0.188 0.000 0.835 46 A HN 0.375 nan 8.150 nan 0.000 0.443 47 C N -0.299 118.793 119.300 -0.347 0.000 2.398 47 C HA -0.156 4.304 4.460 -0.000 0.000 0.279 47 C C 2.688 177.631 174.990 -0.079 0.000 1.250 47 C CA 1.495 60.354 59.018 -0.265 0.000 1.786 47 C CB -1.238 26.331 27.740 -0.285 0.000 2.018 47 C HN 0.597 nan 8.230 nan 0.000 0.494 48 K N 0.379 120.748 120.400 -0.051 0.000 2.103 48 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 48 K C 1.761 178.343 176.600 -0.029 0.000 1.052 48 K CA 1.121 57.397 56.287 -0.018 0.000 0.945 48 K CB -0.178 32.315 32.500 -0.012 0.000 0.722 48 K HN 0.514 nan 8.250 nan 0.000 0.443 49 I N 0.848 121.384 120.570 -0.056 0.000 2.394 49 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 49 I C 1.522 177.616 176.117 -0.039 0.000 1.136 49 I CA 0.833 62.098 61.300 -0.058 0.000 1.425 49 I CB -0.175 37.757 38.000 -0.114 0.000 1.079 49 I HN 0.045 nan 8.210 nan 0.000 0.425 50 I N 0.635 121.179 120.570 -0.043 0.000 3.241 50 I HA -0.192 3.978 4.170 -0.000 0.000 0.280 50 I C 2.172 178.293 176.117 0.007 0.000 1.320 50 I CA 1.091 62.383 61.300 -0.012 0.000 1.413 50 I CB -0.658 37.331 38.000 -0.018 0.000 1.060 50 I HN 0.270 nan 8.210 nan 0.000 0.500 51 Q N -0.020 119.782 119.800 0.003 0.000 2.389 51 Q HA 0.084 4.424 4.340 -0.000 0.000 0.201 51 Q C 1.890 177.897 176.000 0.013 0.000 0.956 51 Q CA 0.697 56.507 55.803 0.012 0.000 0.871 51 Q CB -0.321 28.424 28.738 0.012 0.000 0.990 51 Q HN 0.476 nan 8.270 nan 0.000 0.554 52 E N 0.827 121.031 120.200 0.007 0.000 2.448 52 E HA -0.183 4.167 4.350 -0.000 0.000 0.203 52 E C 0.612 177.225 176.600 0.022 0.000 1.046 52 E CA 0.888 57.295 56.400 0.011 0.000 0.871 52 E CB 0.142 29.846 29.700 0.006 0.000 0.790 52 E HN -0.026 nan 8.360 nan 0.000 0.545 53 K N -0.925 119.492 120.400 0.028 0.000 2.517 53 K HA 0.196 4.516 4.320 -0.000 0.000 0.210 53 K C -0.623 175.999 176.600 0.038 0.000 1.166 53 K CA 0.218 56.530 56.287 0.043 0.000 1.030 53 K CB 1.829 34.374 32.500 0.075 0.000 0.974 53 K HN -0.140 nan 8.250 nan 0.000 0.585 54 T N -1.863 112.708 114.554 0.029 0.000 2.894 54 T HA 0.391 4.741 4.350 -0.000 0.000 0.309 54 T C 0.750 175.465 174.700 0.024 0.000 1.208 54 T CA -0.530 61.587 62.100 0.028 0.000 1.016 54 T CB 1.891 70.778 68.868 0.031 0.000 1.192 54 T HN 0.055 nan 8.240 nan 0.000 0.491 55 G N 0.488 109.302 108.800 0.022 0.000 2.426 55 G HA2 0.048 4.008 3.960 -0.000 0.000 0.214 55 G HA3 0.048 4.008 3.960 -0.000 0.000 0.214 55 G C 0.418 175.333 174.900 0.024 0.000 1.156 55 G CA 0.372 45.485 45.100 0.021 0.000 0.802 55 G HN 0.562 nan 8.290 nan 0.000 0.534 56 Q N 0.871 120.687 119.800 0.027 0.000 2.492 56 Q HA 0.381 4.721 4.340 -0.000 0.000 0.238 56 Q C -0.005 176.021 176.000 0.042 0.000 1.045 56 Q CA 0.037 55.860 55.803 0.033 0.000 0.934 56 Q CB 0.682 29.441 28.738 0.033 0.000 1.276 56 Q HN 0.427 nan 8.270 nan 0.000 0.521 57 E N 2.351 122.583 120.200 0.054 0.000 2.404 57 E HA -0.037 4.312 4.350 -0.000 0.000 0.261 57 E C -1.540 175.113 176.600 0.089 0.000 1.074 57 E CA -1.228 55.219 56.400 0.079 0.000 0.917 57 E CB 0.209 29.967 29.700 0.097 0.000 0.965 57 E HN 0.475 nan 8.360 nan 0.000 0.433 58 P HA -0.229 nan 4.420 nan 0.000 0.210 58 P C 1.542 178.868 177.300 0.044 0.000 1.189 58 P CA 1.074 64.214 63.100 0.065 0.000 0.920 58 P CB 0.072 31.839 31.700 0.112 0.000 0.782 59 L N 0.716 121.979 121.223 0.066 0.000 1.997 59 L HA -0.211 4.129 4.340 -0.000 0.000 0.216 59 L C 2.738 179.685 176.870 0.129 0.000 1.074 59 L CA 2.427 57.300 54.840 0.056 0.000 0.763 59 L CB -1.721 40.430 42.059 0.154 0.000 0.890 59 L HN -0.112 nan 8.230 nan 0.000 0.434 60 K N -1.015 119.455 120.400 0.116 0.000 2.163 60 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 60 K C 1.756 178.396 176.600 0.066 0.000 1.048 60 K CA 2.363 58.700 56.287 0.083 0.000 0.928 60 K CB -0.742 31.800 32.500 0.070 0.000 0.716 60 K HN 0.333 nan 8.250 nan 0.000 0.459 61 V N 0.174 120.132 119.914 0.073 0.000 2.283 61 V HA -0.156 3.964 4.120 -0.000 0.000 0.243 61 V C 1.992 178.128 176.094 0.069 0.000 1.039 61 V CA 1.812 64.147 62.300 0.058 0.000 1.016 61 V CB -0.701 31.155 31.823 0.054 0.000 0.650 61 V HN 0.352 nan 8.190 nan 0.000 0.449 62 F N 1.692 121.597 119.950 -0.076 0.000 2.027 62 F HA -0.273 4.254 4.527 -0.000 0.000 0.297 62 F C 2.501 178.235 175.800 -0.110 0.000 1.129 62 F CA 2.010 59.935 58.000 -0.125 0.000 1.195 62 F CB -0.544 38.381 39.000 -0.125 0.000 0.960 62 F HN -0.015 nan 8.300 nan 0.000 0.485 63 K N -0.005 120.360 120.400 -0.058 0.000 2.242 63 K HA -0.299 4.021 4.320 -0.000 0.000 0.206 63 K C 1.986 178.486 176.600 -0.166 0.000 1.045 63 K CA 1.907 58.106 56.287 -0.147 0.000 0.930 63 K CB -0.551 31.946 32.500 -0.005 0.000 0.726 63 K HN 0.485 nan 8.250 nan 0.000 0.462 64 Q N 0.094 119.825 119.800 -0.114 0.000 2.061 64 Q HA 0.067 4.407 4.340 -0.000 0.000 0.195 64 Q C 1.969 177.897 176.000 -0.121 0.000 0.967 64 Q CA 1.488 57.239 55.803 -0.086 0.000 0.829 64 Q CB -0.281 28.435 28.738 -0.036 0.000 0.900 64 Q HN 0.207 nan 8.270 nan 0.000 0.450 65 A N 0.012 122.745 122.820 -0.144 0.000 1.884 65 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 65 A C 2.262 179.733 177.584 -0.188 0.000 1.197 65 A CA 2.172 54.125 52.037 -0.140 0.000 0.637 65 A CB -1.314 17.597 19.000 -0.150 0.000 0.827 65 A HN 0.293 nan 8.150 nan 0.000 0.450 66 V N -0.215 119.485 119.914 -0.357 0.000 2.220 66 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 66 V C 2.527 178.516 176.094 -0.176 0.000 1.049 66 V CA 2.531 64.636 62.300 -0.325 0.000 1.003 66 V CB -0.918 30.602 31.823 -0.506 0.000 0.634 66 V HN 0.727 nan 8.190 nan 0.000 0.444 67 E N 0.396 120.499 120.200 -0.163 0.000 2.301 67 E HA -0.237 4.113 4.350 -0.000 0.000 0.202 67 E C 1.822 178.389 176.600 -0.055 0.000 1.017 67 E CA 1.710 58.054 56.400 -0.094 0.000 0.831 67 E CB -0.217 29.437 29.700 -0.077 0.000 0.742 67 E HN 0.629 nan 8.360 nan 0.000 0.491 68 N N -0.881 117.789 118.700 -0.050 0.000 2.187 68 N HA -0.062 4.678 4.740 -0.000 0.000 0.190 68 N C 1.784 177.306 175.510 0.020 0.000 1.052 68 N CA 1.344 54.386 53.050 -0.014 0.000 0.863 68 N CB -0.758 37.722 38.487 -0.011 0.000 1.041 68 N HN 0.038 nan 8.380 nan 0.000 0.447 69 V N 2.059 121.998 119.914 0.041 0.000 2.613 69 V HA -0.222 3.898 4.120 -0.000 0.000 0.259 69 V C 0.620 176.820 176.094 0.178 0.000 1.099 69 V CA 1.178 63.562 62.300 0.140 0.000 1.115 69 V CB -0.707 31.221 31.823 0.175 0.000 0.686 69 V HN 0.300 nan 8.190 nan 0.000 0.481 70 K N 2.221 122.656 120.400 0.058 0.000 2.366 70 K HA 0.062 4.382 4.320 -0.000 0.000 0.279 70 K C -2.219 174.429 176.600 0.080 0.000 1.098 70 K CA -0.895 55.406 56.287 0.023 0.000 1.087 70 K CB 0.174 32.656 32.500 -0.029 0.000 0.901 70 K HN 0.329 nan 8.250 nan 0.000 0.463 71 P HA 0.051 nan 4.420 nan 0.000 0.276 71 P C -0.052 177.292 177.300 0.073 0.000 1.243 71 P CA -0.309 62.896 63.100 0.174 0.000 0.768 71 P CB 1.118 33.026 31.700 0.346 0.000 0.856 72 R N 2.589 123.121 120.500 0.053 0.000 2.090 72 R HA 0.197 4.537 4.340 -0.000 0.000 0.228 72 R C 0.952 177.264 176.300 0.021 0.000 1.110 72 R CA 1.059 57.174 56.100 0.025 0.000 0.973 72 R CB -0.272 30.040 30.300 0.019 0.000 0.869 72 R HN 0.580 nan 8.270 nan 0.000 0.440 73 M N 0.620 120.240 119.600 0.032 0.000 2.378 73 M HA 0.226 4.706 4.480 -0.000 0.000 0.289 73 M C -0.588 175.733 176.300 0.035 0.000 1.136 73 M CA -0.564 54.749 55.300 0.021 0.000 0.917 73 M CB 3.464 36.074 32.600 0.016 0.000 1.669 73 M HN -0.018 nan 8.290 nan 0.000 0.461 74 E N 1.400 121.611 120.200 0.017 0.000 2.355 74 E HA 0.710 5.060 4.350 -0.000 0.000 0.261 74 E C -1.610 174.982 176.600 -0.013 0.000 0.943 74 E CA -0.972 55.444 56.400 0.027 0.000 0.806 74 E CB 2.897 32.619 29.700 0.038 0.000 1.286 74 E HN 0.420 nan 8.360 nan 0.000 0.424 75 V N 1.818 121.724 119.914 -0.013 0.000 2.325 75 V HA 0.368 4.488 4.120 -0.000 0.000 0.280 75 V C -0.754 175.300 176.094 -0.065 0.000 1.016 75 V CA -0.508 61.774 62.300 -0.031 0.000 0.818 75 V CB 0.732 32.556 31.823 0.003 0.000 1.019 75 V HN 0.601 nan 8.190 nan 0.000 0.434 76 R N 3.824 124.232 120.500 -0.154 0.000 2.441 76 R HA 0.432 4.772 4.340 -0.000 0.000 0.284 76 R C 0.505 176.738 176.300 -0.112 0.000 1.070 76 R CA -0.030 55.936 56.100 -0.223 0.000 1.047 76 R CB 1.419 31.386 30.300 -0.556 0.000 1.016 76 R HN 0.736 nan 8.270 nan 0.000 0.477 77 S N 1.320 117.004 115.700 -0.025 0.000 2.608 77 S HA 0.238 4.708 4.470 -0.000 0.000 0.261 77 S C -0.102 174.639 174.600 0.234 0.000 1.314 77 S CA -0.320 57.925 58.200 0.075 0.000 0.992 77 S CB 0.548 63.784 63.200 0.059 0.000 0.935 77 S HN 0.643 nan 8.310 nan 0.000 0.564 78 R N 1.916 122.541 120.500 0.208 0.000 3.172 78 R HA 0.121 4.461 4.340 -0.000 0.000 0.259 78 R C -1.154 175.147 176.300 0.003 0.000 1.618 78 R CA -0.570 55.669 56.100 0.231 0.000 1.047 78 R CB 0.357 30.902 30.300 0.409 0.000 1.438 78 R HN 0.614 nan 8.270 nan 0.000 0.427 79 R N 3.341 123.812 120.500 -0.047 0.000 2.488 79 R HA 0.054 4.394 4.340 -0.000 0.000 0.317 79 R C -0.759 175.410 176.300 -0.218 0.000 0.941 79 R CA 0.658 56.672 56.100 -0.144 0.000 1.076 79 R CB 0.080 30.319 30.300 -0.102 0.000 0.917 79 R HN 0.370 nan 8.270 nan 0.000 0.407 80 V N 1.303 121.009 119.914 -0.347 0.000 2.577 80 V HA 0.548 4.668 4.120 -0.000 0.000 0.303 80 V C 0.961 176.839 176.094 -0.360 0.000 1.042 80 V CA -0.296 61.773 62.300 -0.384 0.000 0.872 80 V CB 1.557 33.051 31.823 -0.548 0.000 0.998 80 V HN 0.799 nan 8.190 nan 0.000 0.423 81 G N 2.218 110.872 108.800 -0.243 0.000 2.280 81 G HA2 0.105 4.065 3.960 -0.000 0.000 0.282 81 G HA3 0.105 4.065 3.960 -0.000 0.000 0.282 81 G C 1.323 176.132 174.900 -0.152 0.000 1.000 81 G CA 1.041 46.040 45.100 -0.168 0.000 0.751 81 G HN 2.966 nan 8.290 nan 0.000 0.515 82 G N -2.683 106.007 108.800 -0.184 0.000 2.237 82 G HA2 0.520 4.480 3.960 -0.000 0.000 0.153 82 G HA3 0.520 4.480 3.960 -0.000 0.000 0.153 82 G C 0.087 174.875 174.900 -0.187 0.000 1.039 82 G CA 0.777 45.790 45.100 -0.146 0.000 0.719 82 G HN 2.510 nan 8.290 nan 0.000 0.491 83 A N -0.078 122.558 122.820 -0.307 0.000 2.549 83 A HA 0.592 4.912 4.320 -0.000 0.000 0.306 83 A C -0.557 176.694 177.584 -0.555 0.000 1.053 83 A CA -0.695 51.107 52.037 -0.392 0.000 0.892 83 A CB 0.562 19.283 19.000 -0.465 0.000 1.329 83 A HN 0.430 nan 8.150 nan 0.000 0.388 84 N N 2.269 120.813 118.700 -0.260 0.000 2.431 84 N HA 0.246 4.986 4.740 -0.000 0.000 0.265 84 N C -1.162 174.359 175.510 0.018 0.000 1.184 84 N CA 0.826 53.792 53.050 -0.140 0.000 0.943 84 N CB 0.194 38.658 38.487 -0.038 0.000 1.080 84 N HN 0.633 nan 8.380 nan 0.000 0.477 85 Y N 0.935 121.165 120.300 -0.116 0.000 2.328 85 Y HA 0.140 4.690 4.550 -0.000 0.000 0.336 85 Y C 0.401 176.202 175.900 -0.165 0.000 0.960 85 Y CA -1.287 56.668 58.100 -0.243 0.000 1.134 85 Y CB 1.564 39.826 38.460 -0.331 0.000 1.166 85 Y HN 0.145 nan 8.280 nan 0.000 0.464 86 Q N 3.555 123.341 119.800 -0.024 0.000 2.263 86 Q HA 0.135 4.475 4.340 -0.000 0.000 0.270 86 Q C -0.536 175.467 176.000 0.006 0.000 1.104 86 Q CA -0.056 55.745 55.803 -0.003 0.000 0.909 86 Q CB 1.040 29.774 28.738 -0.007 0.000 1.214 86 Q HN 0.408 nan 8.270 nan 0.000 0.400 87 V N 6.717 126.672 119.914 0.068 0.000 2.394 87 V HA 0.327 4.447 4.120 -0.000 0.000 0.282 87 V C -1.978 174.150 176.094 0.057 0.000 1.031 87 V CA -1.775 60.597 62.300 0.120 0.000 0.881 87 V CB 1.651 33.612 31.823 0.231 0.000 0.982 87 V HN 0.610 nan 8.190 nan 0.000 0.451 88 P HA 0.426 nan 4.420 nan 0.000 0.286 88 P C -0.986 176.331 177.300 0.028 0.000 1.269 88 P CA -0.270 62.854 63.100 0.039 0.000 0.787 88 P CB 1.188 32.922 31.700 0.058 0.000 0.920 89 M N -0.273 119.320 119.600 -0.012 0.000 2.603 89 M HA 0.481 4.961 4.480 -0.000 0.000 0.275 89 M C -0.793 175.491 176.300 -0.027 0.000 1.226 89 M CA -1.040 54.251 55.300 -0.014 0.000 0.870 89 M CB 2.078 34.651 32.600 -0.046 0.000 1.716 89 M HN 0.043 nan 8.290 nan 0.000 0.482 90 E N 0.869 121.062 120.200 -0.011 0.000 2.459 90 E HA 0.251 4.601 4.350 -0.000 0.000 0.264 90 E C -0.984 175.596 176.600 -0.034 0.000 1.055 90 E CA -0.064 56.329 56.400 -0.012 0.000 0.957 90 E CB 0.868 30.568 29.700 0.000 0.000 0.952 90 E HN 0.403 nan 8.360 nan 0.000 0.448 91 V N 2.816 122.712 119.914 -0.029 0.000 2.378 91 V HA 0.073 4.193 4.120 -0.000 0.000 0.288 91 V C 0.049 176.118 176.094 -0.042 0.000 1.016 91 V CA -0.698 61.576 62.300 -0.044 0.000 0.840 91 V CB 1.333 33.134 31.823 -0.037 0.000 0.994 91 V HN 0.806 nan 8.190 nan 0.000 0.431 92 S N 7.204 122.876 115.700 -0.046 0.000 2.573 92 S HA 0.074 4.544 4.470 -0.000 0.000 0.297 92 S C -0.806 173.767 174.600 -0.045 0.000 1.280 92 S CA -0.314 57.864 58.200 -0.038 0.000 1.061 92 S CB 0.563 63.742 63.200 -0.036 0.000 0.812 92 S HN 0.684 nan 8.310 nan 0.000 0.500 93 P HA -0.179 nan 4.420 nan 0.000 0.222 93 P C 1.207 178.476 177.300 -0.051 0.000 1.142 93 P CA 1.098 64.174 63.100 -0.041 0.000 0.788 93 P CB 0.095 31.778 31.700 -0.029 0.000 0.767 94 R N 0.844 121.314 120.500 -0.050 0.000 2.057 94 R HA 0.019 4.359 4.340 -0.000 0.000 0.224 94 R C 2.632 178.884 176.300 -0.079 0.000 1.136 94 R CA 1.237 57.304 56.100 -0.055 0.000 0.968 94 R CB -1.084 29.190 30.300 -0.042 0.000 0.863 94 R HN -0.098 nan 8.270 nan 0.000 0.433 95 R N 0.076 120.524 120.500 -0.086 0.000 2.120 95 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 95 R C 2.234 178.435 176.300 -0.165 0.000 1.123 95 R CA 1.783 57.812 56.100 -0.119 0.000 0.975 95 R CB -0.171 30.065 30.300 -0.107 0.000 0.866 95 R HN 0.407 nan 8.270 nan 0.000 0.446 96 Q N 0.408 120.129 119.800 -0.132 0.000 2.014 96 Q HA -0.299 4.041 4.340 -0.000 0.000 0.207 96 Q C 2.153 178.044 176.000 -0.183 0.000 0.993 96 Q CA 2.355 58.072 55.803 -0.144 0.000 0.850 96 Q CB -0.072 28.613 28.738 -0.088 0.000 0.916 96 Q HN 0.438 nan 8.270 nan 0.000 0.417 97 Q N -0.698 119.019 119.800 -0.139 0.000 2.096 97 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 97 Q C 2.072 177.973 176.000 -0.164 0.000 0.982 97 Q CA 1.809 57.531 55.803 -0.135 0.000 0.850 97 Q CB 0.011 28.694 28.738 -0.092 0.000 0.901 97 Q HN 0.306 nan 8.270 nan 0.000 0.422 98 S N 0.609 116.203 115.700 -0.176 0.000 2.348 98 S HA -0.128 4.342 4.470 -0.000 0.000 0.221 98 S C 1.877 176.281 174.600 -0.326 0.000 1.033 98 S CA 1.092 59.177 58.200 -0.191 0.000 1.010 98 S CB -0.305 62.798 63.200 -0.161 0.000 0.891 98 S HN 0.365 nan 8.310 nan 0.000 0.442 99 L N 1.097 122.023 121.223 -0.495 0.000 2.079 99 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 99 L C 2.736 178.935 176.870 -1.119 0.000 1.081 99 L CA 1.153 55.381 54.840 -1.020 0.000 0.752 99 L CB -0.716 40.608 42.059 -1.224 0.000 0.896 99 L HN 0.334 nan 8.230 nan 0.000 0.433 100 A N 0.421 122.907 122.820 -0.557 0.000 1.835 100 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 100 A C 2.174 179.717 177.584 -0.069 0.000 1.199 100 A CA 1.528 53.436 52.037 -0.215 0.000 0.615 100 A CB -0.851 18.064 19.000 -0.142 0.000 0.838 100 A HN 0.351 nan 8.150 nan 0.000 0.444 101 L N -1.093 120.097 121.223 -0.055 0.000 2.127 101 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 101 L C 2.802 179.724 176.870 0.087 0.000 1.089 101 L CA 1.771 56.683 54.840 0.120 0.000 0.757 101 L CB -0.617 41.530 42.059 0.146 0.000 0.899 101 L HN 0.483 nan 8.230 nan 0.000 0.434 102 R N -0.164 120.296 120.500 -0.067 0.000 2.062 102 R HA -0.184 4.156 4.340 -0.000 0.000 0.231 102 R C 2.307 178.682 176.300 0.124 0.000 1.136 102 R CA 1.704 57.782 56.100 -0.037 0.000 0.948 102 R CB -0.208 30.005 30.300 -0.145 0.000 0.845 102 R HN 0.285 nan 8.270 nan 0.000 0.430 103 W N 1.198 122.522 121.300 0.040 0.000 2.335 103 W HA -0.153 4.507 4.660 -0.000 0.000 0.311 103 W C 2.086 178.647 176.519 0.070 0.000 1.213 103 W CA 0.640 58.008 57.345 0.039 0.000 1.274 103 W CB -1.171 28.303 29.460 0.022 0.000 1.148 103 W HN 0.161 nan 8.180 nan 0.000 0.498 104 L N -0.254 121.167 121.223 0.330 0.000 1.963 104 L HA -0.315 4.025 4.340 -0.000 0.000 0.220 104 L C 2.349 179.389 176.870 0.284 0.000 1.076 104 L CA 1.829 56.855 54.840 0.309 0.000 0.772 104 L CB -1.607 40.692 42.059 0.400 0.000 0.892 104 L HN -0.221 nan 8.230 nan 0.000 0.435 105 V N -0.662 119.401 119.914 0.249 0.000 2.392 105 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 105 V C 2.475 178.624 176.094 0.091 0.000 1.059 105 V CA 1.788 64.146 62.300 0.096 0.000 1.051 105 V CB -0.682 31.102 31.823 -0.064 0.000 0.658 105 V HN 0.504 nan 8.190 nan 0.000 0.455 106 Q N -0.144 119.730 119.800 0.123 0.000 1.993 106 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 106 Q C 2.525 178.581 176.000 0.093 0.000 0.984 106 Q CA 1.867 57.734 55.803 0.108 0.000 0.837 106 Q CB -0.502 28.330 28.738 0.156 0.000 0.902 106 Q HN 0.652 nan 8.270 nan 0.000 0.423 107 A N 1.524 124.412 122.820 0.113 0.000 1.859 107 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 107 A C 2.370 180.005 177.584 0.084 0.000 1.198 107 A CA 2.181 54.267 52.037 0.082 0.000 0.629 107 A CB -1.288 17.766 19.000 0.090 0.000 0.830 107 A HN 0.451 nan 8.150 nan 0.000 0.446 108 A N 0.027 122.915 122.820 0.114 0.000 1.870 108 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 108 A C 1.834 179.466 177.584 0.079 0.000 1.224 108 A CA 1.988 54.093 52.037 0.113 0.000 0.650 108 A CB -1.199 17.890 19.000 0.149 0.000 0.836 108 A HN 0.709 nan 8.150 nan 0.000 0.454 109 N N -0.521 118.216 118.700 0.062 0.000 2.666 109 N HA -0.095 4.645 4.740 -0.000 0.000 0.194 109 N C 0.818 176.351 175.510 0.038 0.000 1.220 109 N CA 0.277 53.352 53.050 0.042 0.000 0.928 109 N CB 0.027 38.529 38.487 0.025 0.000 0.997 109 N HN 0.442 nan 8.380 nan 0.000 0.447 110 Q N -0.080 119.746 119.800 0.043 0.000 2.281 110 Q HA 0.171 4.511 4.340 -0.000 0.000 0.215 110 Q C 0.370 176.390 176.000 0.032 0.000 0.867 110 Q CA 0.024 55.846 55.803 0.032 0.000 0.940 110 Q CB 0.655 29.410 28.738 0.027 0.000 1.111 110 Q HN 0.282 nan 8.270 nan 0.000 0.513 111 R N 1.097 121.624 120.500 0.044 0.000 2.840 111 R HA 0.040 4.380 4.340 -0.000 0.000 0.282 111 R C -1.242 175.081 176.300 0.038 0.000 1.133 111 R CA -0.759 55.367 56.100 0.045 0.000 1.208 111 R CB 0.097 30.439 30.300 0.069 0.000 1.160 111 R HN -0.023 nan 8.270 nan 0.000 0.576 112 P HA -0.004 nan 4.420 nan 0.000 0.236 112 P C -0.798 176.525 177.300 0.038 0.000 1.174 112 P CA 0.392 63.510 63.100 0.029 0.000 0.840 112 P CB 0.210 31.921 31.700 0.018 0.000 0.947 113 E N 1.776 122.010 120.200 0.057 0.000 2.608 113 E HA -0.095 4.255 4.350 -0.000 0.000 0.259 113 E C 0.720 177.352 176.600 0.054 0.000 0.951 113 E CA 0.283 56.724 56.400 0.069 0.000 0.945 113 E CB 0.693 30.470 29.700 0.129 0.000 0.916 113 E HN 0.233 nan 8.360 nan 0.000 0.477 114 R N 2.315 122.840 120.500 0.042 0.000 2.096 114 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 114 R C 0.667 176.984 176.300 0.028 0.000 1.127 114 R CA 1.056 57.174 56.100 0.031 0.000 0.968 114 R CB -0.219 30.096 30.300 0.025 0.000 0.861 114 R HN 0.387 nan 8.270 nan 0.000 0.440 115 R N 1.120 121.639 120.500 0.031 0.000 2.288 115 R HA 0.170 4.510 4.340 -0.000 0.000 0.330 115 R C 1.030 177.342 176.300 0.020 0.000 1.069 115 R CA -0.070 56.043 56.100 0.022 0.000 0.941 115 R CB 0.945 31.255 30.300 0.017 0.000 0.998 115 R HN 0.175 nan 8.270 nan 0.000 0.452 116 A N 3.962 126.792 122.820 0.016 0.000 1.870 116 A HA -0.332 3.988 4.320 -0.000 0.000 0.219 116 A C 2.260 179.851 177.584 0.012 0.000 1.224 116 A CA 2.312 54.358 52.037 0.015 0.000 0.650 116 A CB -0.888 18.117 19.000 0.007 0.000 0.836 116 A HN 0.839 nan 8.150 nan 0.000 0.454 117 A N -1.222 121.599 122.820 0.002 0.000 2.042 117 A HA -0.036 4.284 4.320 -0.000 0.000 0.222 117 A C 2.199 179.760 177.584 -0.039 0.000 1.167 117 A CA 2.100 54.131 52.037 -0.010 0.000 0.649 117 A CB -0.885 18.107 19.000 -0.012 0.000 0.809 117 A HN 0.493 nan 8.150 nan 0.000 0.457 118 V N -0.396 119.492 119.914 -0.044 0.000 2.255 118 V HA -0.231 3.889 4.120 -0.000 0.000 0.243 118 V C 2.517 178.555 176.094 -0.094 0.000 1.038 118 V CA 1.983 64.212 62.300 -0.119 0.000 1.008 118 V CB -0.808 30.986 31.823 -0.048 0.000 0.645 118 V HN 0.556 nan 8.190 nan 0.000 0.449 119 R N -0.187 120.332 120.500 0.032 0.000 2.113 119 R HA -0.236 4.104 4.340 -0.000 0.000 0.244 119 R C 2.117 178.477 176.300 0.101 0.000 1.142 119 R CA 2.021 58.178 56.100 0.096 0.000 0.953 119 R CB -0.721 29.631 30.300 0.086 0.000 0.860 119 R HN 0.395 nan 8.270 nan 0.000 0.438 120 I N 0.784 121.409 120.570 0.091 0.000 2.226 120 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 120 I C 2.581 178.776 176.117 0.130 0.000 1.100 120 I CA 1.608 63.013 61.300 0.175 0.000 1.374 120 I CB -0.645 37.490 38.000 0.225 0.000 1.057 120 I HN 0.173 nan 8.210 nan 0.000 0.413 121 A N 0.061 122.882 122.820 0.001 0.000 1.841 121 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 121 A C 2.324 179.898 177.584 -0.018 0.000 1.199 121 A CA 1.962 53.951 52.037 -0.081 0.000 0.621 121 A CB -1.038 17.818 19.000 -0.240 0.000 0.835 121 A HN 0.445 nan 8.150 nan 0.000 0.445 122 H N -0.810 118.290 119.070 0.049 0.000 2.290 122 H HA -0.132 4.423 4.556 -0.000 0.000 0.298 122 H C 2.129 177.490 175.328 0.055 0.000 1.087 122 H CA 1.982 58.056 56.048 0.043 0.000 1.291 122 H CB -0.622 29.161 29.762 0.036 0.000 1.369 122 H HN 0.641 nan 8.280 nan 0.000 0.492 123 E N 1.077 121.398 120.200 0.202 0.000 2.130 123 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 123 E C 2.486 179.168 176.600 0.137 0.000 0.998 123 E CA 0.774 57.266 56.400 0.154 0.000 0.806 123 E CB -0.574 29.222 29.700 0.161 0.000 0.738 123 E HN 0.383 nan 8.360 nan 0.000 0.459 124 L N -0.552 120.758 121.223 0.146 0.000 2.017 124 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 124 L C 2.523 179.441 176.870 0.081 0.000 1.073 124 L CA 1.492 56.403 54.840 0.117 0.000 0.745 124 L CB -0.215 41.922 42.059 0.130 0.000 0.894 124 L HN 0.321 nan 8.230 nan 0.000 0.432 125 M N -0.746 118.908 119.600 0.090 0.000 2.066 125 M HA -0.278 4.202 4.480 -0.000 0.000 0.259 125 M C 1.818 178.155 176.300 0.062 0.000 1.074 125 M CA 2.116 57.462 55.300 0.077 0.000 1.114 125 M CB -0.711 31.953 32.600 0.106 0.000 1.306 125 M HN 0.158 nan 8.290 nan 0.000 0.411 126 D N 0.674 121.117 120.400 0.072 0.000 2.172 126 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 126 D C 1.894 178.215 176.300 0.037 0.000 0.999 126 D CA 1.805 55.834 54.000 0.047 0.000 0.856 126 D CB -0.202 40.627 40.800 0.048 0.000 0.934 126 D HN 0.403 nan 8.370 nan 0.000 0.453 127 A N 0.673 123.519 122.820 0.044 0.000 1.892 127 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 127 A C 2.296 179.886 177.584 0.010 0.000 1.188 127 A CA 2.487 54.540 52.037 0.028 0.000 0.631 127 A CB -1.043 17.972 19.000 0.025 0.000 0.822 127 A HN 0.269 nan 8.150 nan 0.000 0.447 128 A N -0.500 122.327 122.820 0.011 0.000 1.865 128 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 128 A C 1.958 179.546 177.584 0.006 0.000 1.191 128 A CA 1.733 53.771 52.037 0.003 0.000 0.623 128 A CB -0.668 18.339 19.000 0.012 0.000 0.826 128 A HN 0.628 nan 8.150 nan 0.000 0.444 129 E N -1.975 118.232 120.200 0.012 0.000 2.160 129 E HA -0.003 4.347 4.350 -0.000 0.000 0.195 129 E C 1.250 177.852 176.600 0.005 0.000 0.991 129 E CA 0.814 57.219 56.400 0.009 0.000 0.810 129 E CB -0.187 29.519 29.700 0.011 0.000 0.742 129 E HN 0.838 nan 8.360 nan 0.000 0.466 130 G N 1.199 110.002 108.800 0.005 0.000 2.164 130 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.154 130 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.154 130 G C 0.034 174.935 174.900 0.001 0.000 1.014 130 G CA 0.226 45.327 45.100 0.002 0.000 0.683 130 G HN 0.288 nan 8.290 nan 0.000 0.500 131 K N -0.486 119.916 120.400 0.004 0.000 2.279 131 K HA 0.863 5.183 4.320 -0.000 0.000 0.238 131 K C 0.375 176.979 176.600 0.006 0.000 1.084 131 K CA -0.671 55.616 56.287 -0.000 0.000 0.885 131 K CB 2.122 34.621 32.500 -0.002 0.000 1.319 131 K HN 1.735 nan 8.250 nan 0.000 0.494 132 G N -1.052 107.749 108.800 0.002 0.000 2.784 132 G HA2 0.008 3.968 3.960 -0.000 0.000 0.686 132 G HA3 0.008 3.968 3.960 -0.000 0.000 0.686 132 G C 0.627 175.528 174.900 0.001 0.000 1.156 132 G CA -0.270 44.836 45.100 0.010 0.000 0.757 132 G HN 0.915 nan 8.290 nan 0.000 0.642 133 G N 0.917 109.717 108.800 0.002 0.000 2.663 133 G HA2 0.036 3.996 3.960 -0.000 0.000 0.222 133 G HA3 0.036 3.996 3.960 -0.000 0.000 0.222 133 G C 2.136 177.016 174.900 -0.033 0.000 1.146 133 G CA 3.359 48.449 45.100 -0.017 0.000 0.764 133 G HN 2.237 nan 8.290 nan 0.000 0.608 134 A N 0.024 122.856 122.820 0.020 0.000 1.827 134 A HA -0.004 4.316 4.320 -0.000 0.000 0.215 134 A C 2.589 180.167 177.584 -0.011 0.000 1.212 134 A CA 2.553 54.623 52.037 0.054 0.000 0.624 134 A CB -1.153 17.924 19.000 0.127 0.000 0.853 134 A HN 0.570 nan 8.150 nan 0.000 0.450 135 V N 1.067 120.990 119.914 0.016 0.000 2.357 135 V HA -0.383 3.737 4.120 -0.000 0.000 0.257 135 V C 2.550 178.601 176.094 -0.072 0.000 1.082 135 V CA 2.776 65.071 62.300 -0.007 0.000 1.078 135 V CB -0.947 30.877 31.823 0.001 0.000 0.663 135 V HN 0.750 nan 8.190 nan 0.000 0.455 136 K N 0.511 120.857 120.400 -0.090 0.000 1.965 136 K HA -0.280 4.040 4.320 -0.000 0.000 0.218 136 K C 2.214 178.684 176.600 -0.216 0.000 1.048 136 K CA 2.209 58.424 56.287 -0.121 0.000 0.960 136 K CB -0.331 32.106 32.500 -0.104 0.000 0.732 136 K HN 0.404 nan 8.250 nan 0.000 0.444 137 K N 0.775 120.979 120.400 -0.326 0.000 2.117 137 K HA -0.277 4.043 4.320 -0.000 0.000 0.215 137 K C 2.310 178.484 176.600 -0.710 0.000 1.053 137 K CA 2.125 58.058 56.287 -0.589 0.000 0.935 137 K CB -0.289 31.646 32.500 -0.941 0.000 0.719 137 K HN 0.212 nan 8.250 nan 0.000 0.460 138 K N 1.699 121.731 120.400 -0.612 0.000 2.002 138 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 138 K C 1.809 178.322 176.600 -0.144 0.000 1.048 138 K CA 1.868 57.964 56.287 -0.319 0.000 0.930 138 K CB -0.087 32.435 32.500 0.036 0.000 0.714 138 K HN 0.278 nan 8.250 nan 0.000 0.438 139 E N 0.438 120.571 120.200 -0.113 0.000 2.110 139 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 139 E C 1.740 178.292 176.600 -0.080 0.000 0.988 139 E CA 1.526 57.885 56.400 -0.068 0.000 0.804 139 E CB -0.138 29.530 29.700 -0.054 0.000 0.745 139 E HN 0.414 nan 8.360 nan 0.000 0.458 140 D N 0.142 120.468 120.400 -0.124 0.000 2.178 140 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 140 D C 1.865 178.110 176.300 -0.092 0.000 0.980 140 D CA 0.610 54.545 54.000 -0.109 0.000 0.842 140 D CB 0.119 40.837 40.800 -0.138 0.000 0.948 140 D HN -0.025 nan 8.370 nan 0.000 0.472 141 V N 0.560 120.405 119.914 -0.116 0.000 2.273 141 V HA -0.166 3.954 4.120 -0.000 0.000 0.242 141 V C 2.137 178.228 176.094 -0.006 0.000 1.035 141 V CA 1.428 63.696 62.300 -0.054 0.000 1.013 141 V CB -0.427 31.376 31.823 -0.034 0.000 0.652 141 V HN 0.161 nan 8.190 nan 0.000 0.452 142 E N -0.001 120.202 120.200 0.005 0.000 2.147 142 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 142 E C 2.425 179.027 176.600 0.004 0.000 1.005 142 E CA 1.210 57.620 56.400 0.017 0.000 0.810 142 E CB -0.231 29.481 29.700 0.019 0.000 0.736 142 E HN 0.283 nan 8.360 nan 0.000 0.460 143 R N 0.968 121.462 120.500 -0.010 0.000 2.075 143 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 143 R C 2.171 178.469 176.300 -0.003 0.000 1.126 143 R CA 1.358 57.451 56.100 -0.011 0.000 0.963 143 R CB -0.396 29.891 30.300 -0.022 0.000 0.858 143 R HN 0.165 nan 8.270 nan 0.000 0.435 144 M N 1.071 120.667 119.600 -0.006 0.000 2.115 144 M HA -0.082 4.398 4.480 -0.000 0.000 0.258 144 M C 0.961 177.272 176.300 0.017 0.000 1.071 144 M CA 1.755 57.057 55.300 0.003 0.000 1.100 144 M CB -0.867 31.733 32.600 -0.001 0.000 1.292 144 M HN 0.167 nan 8.290 nan 0.000 0.415 145 A N 0.173 123.004 122.820 0.019 0.000 2.409 145 A HA 0.156 4.476 4.320 -0.000 0.000 0.246 145 A C 0.525 178.124 177.584 0.026 0.000 1.099 145 A CA 0.072 52.126 52.037 0.027 0.000 0.789 145 A CB -0.222 18.791 19.000 0.023 0.000 1.053 145 A HN 0.568 nan 8.150 nan 0.000 0.503 146 E N -1.828 118.391 120.200 0.031 0.000 2.240 146 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 146 E C 0.241 176.851 176.600 0.017 0.000 1.385 146 E CA 1.187 57.600 56.400 0.020 0.000 0.686 146 E CB -1.475 28.233 29.700 0.013 0.000 1.125 146 E HN 1.769 nan 8.360 nan 0.000 0.359 147 A N 1.905 124.741 122.820 0.026 0.000 2.390 147 A HA 0.095 4.415 4.320 -0.000 0.000 0.210 147 A C 0.724 178.337 177.584 0.048 0.000 2.777 147 A CA 0.306 52.357 52.037 0.023 0.000 1.456 147 A CB 0.055 19.067 19.000 0.020 0.000 0.539 147 A HN 0.315 nan 8.150 nan 0.000 0.506 148 N N -0.601 118.146 118.700 0.079 0.000 2.240 148 N HA 0.121 4.861 4.740 -0.000 0.000 0.240 148 N C 1.060 176.658 175.510 0.147 0.000 1.277 148 N CA -0.279 52.880 53.050 0.182 0.000 0.873 148 N CB 0.526 39.146 38.487 0.222 0.000 1.222 148 N HN 0.356 nan 8.380 nan 0.000 0.507 149 R N 1.552 122.080 120.500 0.046 0.000 2.371 149 R HA -0.033 4.307 4.340 -0.000 0.000 0.226 149 R C 1.216 177.490 176.300 -0.044 0.000 1.132 149 R CA 0.827 56.938 56.100 0.018 0.000 1.027 149 R CB -0.020 30.277 30.300 -0.004 0.000 0.848 149 R HN 0.126 nan 8.270 nan 0.000 0.479 150 A N -0.457 122.263 122.820 -0.166 0.000 2.310 150 A HA 0.013 4.333 4.320 -0.000 0.000 0.230 150 A C -0.060 177.162 177.584 -0.602 0.000 1.294 150 A CA 0.159 51.956 52.037 -0.399 0.000 0.898 150 A CB -0.093 18.584 19.000 -0.539 0.000 0.917 150 A HN 0.496 nan 8.150 nan 0.000 0.491 151 Y N -2.844 117.438 120.300 -0.029 0.000 2.825 151 Y HA 0.313 4.863 4.550 -0.000 0.000 0.259 151 Y C 1.821 177.613 175.900 -0.180 0.000 1.113 151 Y CA 0.018 57.949 58.100 -0.281 0.000 1.241 151 Y CB 0.087 38.453 38.460 -0.155 0.000 1.331 151 Y HN 0.258 nan 8.280 nan 0.000 0.570 152 A N 0.162 123.060 122.820 0.130 0.000 2.216 152 A HA -0.157 4.163 4.320 -0.000 0.000 0.214 152 A C 1.755 179.419 177.584 0.132 0.000 1.160 152 A CA 1.665 53.772 52.037 0.118 0.000 0.725 152 A CB -0.747 18.304 19.000 0.086 0.000 0.784 152 A HN 0.629 nan 8.150 nan 0.000 0.472 153 H N -3.017 116.011 119.070 -0.069 0.000 2.525 153 H HA 0.020 4.576 4.556 -0.000 0.000 0.275 153 H C 0.477 175.893 175.328 0.147 0.000 0.984 153 H CA 0.419 56.455 56.048 -0.020 0.000 1.264 153 H CB -0.806 28.893 29.762 -0.104 0.000 1.432 153 H HN 0.662 nan 8.280 nan 0.000 0.549 154 Y N 2.632 122.800 120.300 -0.219 0.000 2.885 154 Y HA 0.079 4.629 4.550 -0.000 0.000 0.380 154 Y C 1.096 177.047 175.900 0.086 0.000 1.064 154 Y CA -1.120 56.935 58.100 -0.076 0.000 1.676 154 Y CB -0.001 38.429 38.460 -0.050 0.000 1.633 154 Y HN -0.038 nan 8.280 nan 0.000 0.473 155 R N 0.507 121.149 120.500 0.237 0.000 2.914 155 R HA -0.338 4.002 4.340 -0.000 0.000 0.551 155 R C 0.368 176.889 176.300 0.369 0.000 0.519 155 R CA 2.078 58.319 56.100 0.236 0.000 1.358 155 R CB -0.814 29.592 30.300 0.177 0.000 0.582 155 R HN 0.674 nan 8.270 nan 0.000 0.500 156 W N 0.000 121.337 121.300 0.062 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.371 57.345 0.043 0.000 1.226 156 W CB 0.000 29.485 29.460 0.041 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535