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 1npb_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLQSLNHLTL AVSDLQKSVT FWHELLGLTL HARWNTGAYL TCGDLWVCLS DATA SEQUENCE YDEARQYVPP QESDYTHYAF TVAEEDFEPL SQRLEQAGVT IWKQNKSEGA DATA SEQUENCE SFYFLDPDGH KLELHVGSLA ARLAACREKP YAGMVFTS 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 L N 3.164 124.383 121.223 -0.008 0.000 2.276 2 L HA 0.461 4.801 4.340 0.000 0.000 0.286 2 L C 1.170 178.036 176.870 -0.006 0.000 1.061 2 L CA -0.547 54.286 54.840 -0.012 0.000 0.807 2 L CB 1.570 43.617 42.059 -0.020 0.000 1.177 2 L HN 1.115 nan 8.230 nan 0.000 0.429 3 Q N 1.534 121.333 119.800 -0.003 0.000 2.212 3 Q HA 0.043 4.383 4.340 0.000 0.000 0.199 3 Q C 0.071 176.074 176.000 0.005 0.000 0.950 3 Q CA 0.681 56.486 55.803 0.004 0.000 0.863 3 Q CB 0.585 29.328 28.738 0.009 0.000 0.944 3 Q HN 0.882 nan 8.270 nan 0.000 0.465 4 S N -1.282 114.418 115.700 0.001 0.000 2.656 4 S HA 0.245 4.715 4.470 0.000 0.000 0.265 4 S C -1.470 173.123 174.600 -0.012 0.000 1.110 4 S CA -1.078 57.123 58.200 0.003 0.000 0.821 4 S CB 0.547 63.758 63.200 0.018 0.000 1.099 4 S HN 0.074 nan 8.310 nan 0.000 0.471 5 L N 2.913 124.127 121.223 -0.016 0.000 2.477 5 L HA 0.356 4.696 4.340 0.000 0.000 0.272 5 L C 1.514 178.371 176.870 -0.021 0.000 1.157 5 L CA 0.331 55.145 54.840 -0.044 0.000 0.889 5 L CB -0.105 41.927 42.059 -0.044 0.000 1.158 5 L HN 0.876 nan 8.230 nan 0.000 0.473 6 N N 3.209 121.870 118.700 -0.065 0.000 2.220 6 N HA -0.045 4.695 4.740 0.000 0.000 0.182 6 N C -0.300 175.243 175.510 0.055 0.000 1.023 6 N CA 0.997 54.059 53.050 0.020 0.000 0.856 6 N CB 0.276 38.764 38.487 0.003 0.000 0.997 6 N HN 0.823 nan 8.380 nan 0.000 0.429 7 H N -1.730 117.197 119.070 -0.237 0.000 3.037 7 H HA 0.280 4.837 4.556 0.000 0.000 0.336 7 H C -1.778 173.340 175.328 -0.348 0.000 1.323 7 H CA -0.860 54.952 56.048 -0.394 0.000 1.159 7 H CB 0.670 29.775 29.762 -1.094 0.000 1.882 7 H HN -0.031 nan 8.280 nan 0.000 0.535 8 L N 1.766 122.875 121.223 -0.190 0.000 2.287 8 L HA 0.465 4.805 4.340 0.000 0.000 0.287 8 L C -0.624 176.102 176.870 -0.240 0.000 1.022 8 L CA 0.175 54.862 54.840 -0.256 0.000 0.814 8 L CB 1.621 43.528 42.059 -0.254 0.000 1.217 8 L HN 0.765 nan 8.230 nan 0.000 0.420 9 T N 6.599 121.014 114.554 -0.232 0.000 2.779 9 T HA 0.580 4.931 4.350 0.000 0.000 0.280 9 T C -0.398 174.145 174.700 -0.261 0.000 0.987 9 T CA -0.277 61.717 62.100 -0.177 0.000 0.966 9 T CB 0.716 69.544 68.868 -0.066 0.000 0.933 9 T HN 0.438 nan 8.240 nan 0.000 0.442 10 L N 2.744 123.785 121.223 -0.304 0.000 2.313 10 L HA 0.684 5.024 4.340 0.000 0.000 0.283 10 L C 0.528 177.314 176.870 -0.140 0.000 1.013 10 L CA -1.235 53.379 54.840 -0.376 0.000 0.816 10 L CB 1.438 43.110 42.059 -0.645 0.000 1.236 10 L HN 0.647 nan 8.230 nan 0.000 0.419 11 A N 3.676 126.503 122.820 0.011 0.000 2.409 11 A HA 0.579 4.899 4.320 0.000 0.000 0.262 11 A C -0.137 177.526 177.584 0.131 0.000 1.113 11 A CA -0.323 51.738 52.037 0.039 0.000 0.790 11 A CB 0.535 19.548 19.000 0.021 0.000 1.046 11 A HN 0.582 nan 8.150 nan 0.000 0.496 12 V N 0.546 120.486 119.914 0.044 0.000 3.001 12 V HA 0.759 4.879 4.120 0.000 0.000 0.314 12 V C 0.608 176.741 176.094 0.066 0.000 1.099 12 V CA 0.141 62.494 62.300 0.089 0.000 0.989 12 V CB 1.533 33.422 31.823 0.110 0.000 1.040 12 V HN 1.222 nan 8.190 nan 0.000 0.434 13 S N -0.313 115.451 115.700 0.106 0.000 2.492 13 S HA 0.196 4.666 4.470 0.000 0.000 0.218 13 S C 0.407 175.173 174.600 0.276 0.000 1.016 13 S CA 0.753 59.053 58.200 0.166 0.000 0.916 13 S CB 0.000 63.264 63.200 0.107 0.000 0.791 13 S HN 0.942 nan 8.310 nan 0.000 0.513 14 D N 0.595 121.106 120.400 0.185 0.000 2.358 14 D HA 0.269 4.910 4.640 0.000 0.000 0.253 14 D C 0.383 176.738 176.300 0.092 0.000 1.288 14 D CA -0.471 53.600 54.000 0.118 0.000 0.950 14 D CB 1.389 42.243 40.800 0.090 0.000 1.197 14 D HN 0.114 nan 8.370 nan 0.000 0.550 15 L N 3.970 125.221 121.223 0.047 0.000 2.046 15 L HA -0.138 4.202 4.340 0.000 0.000 0.208 15 L C 2.181 179.064 176.870 0.022 0.000 1.077 15 L CA 2.137 56.982 54.840 0.007 0.000 0.747 15 L CB -0.527 41.474 42.059 -0.098 0.000 0.896 15 L HN 0.438 nan 8.230 nan 0.000 0.432 16 Q N -0.018 119.788 119.800 0.011 0.000 2.061 16 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 16 Q C 2.283 178.337 176.000 0.090 0.000 0.984 16 Q CA 2.128 57.953 55.803 0.037 0.000 0.846 16 Q CB -0.244 28.505 28.738 0.018 0.000 0.902 16 Q HN 0.476 nan 8.270 nan 0.000 0.421 17 K N -0.601 119.857 120.400 0.097 0.000 2.057 17 K HA -0.088 4.233 4.320 0.000 0.000 0.207 17 K C 2.285 179.007 176.600 0.202 0.000 1.049 17 K CA 1.428 57.794 56.287 0.130 0.000 0.931 17 K CB -0.102 32.461 32.500 0.105 0.000 0.714 17 K HN 0.167 nan 8.250 nan 0.000 0.440 18 S N 0.475 116.303 115.700 0.212 0.000 2.368 18 S HA -0.090 4.380 4.470 0.000 0.000 0.224 18 S C 2.040 176.913 174.600 0.454 0.000 1.029 18 S CA 0.924 59.333 58.200 0.348 0.000 0.988 18 S CB -0.080 63.286 63.200 0.275 0.000 0.838 18 S HN 0.039 nan 8.310 nan 0.000 0.462 19 V N 1.782 121.863 119.914 0.279 0.000 2.343 19 V HA -0.189 3.932 4.120 0.000 0.000 0.247 19 V C 2.527 178.815 176.094 0.323 0.000 1.051 19 V CA 2.059 64.522 62.300 0.271 0.000 1.036 19 V CB -1.272 30.632 31.823 0.136 0.000 0.654 19 V HN 0.498 nan 8.190 nan 0.000 0.451 20 T N -0.134 114.576 114.554 0.259 0.000 2.720 20 T HA -0.224 4.126 4.350 0.000 0.000 0.268 20 T C 1.643 176.476 174.700 0.222 0.000 1.037 20 T CA 2.137 64.364 62.100 0.211 0.000 1.144 20 T CB -0.387 68.578 68.868 0.163 0.000 0.864 20 T HN 0.494 nan 8.240 nan 0.000 0.444 21 F N -0.243 119.778 119.950 0.119 0.000 2.084 21 F HA -0.035 4.493 4.527 0.000 0.000 0.296 21 F C 1.848 177.640 175.800 -0.014 0.000 1.111 21 F CA 1.210 59.219 58.000 0.016 0.000 1.224 21 F CB -0.250 38.740 39.000 -0.016 0.000 0.991 21 F HN 0.188 nan 8.300 nan 0.000 0.471 22 W N -1.183 120.284 121.300 0.279 0.000 2.476 22 W HA -0.065 4.595 4.660 0.000 0.000 0.281 22 W C 2.598 179.177 176.519 0.100 0.000 1.230 22 W CA 1.438 58.880 57.345 0.161 0.000 1.287 22 W CB -0.533 29.060 29.460 0.221 0.000 1.108 22 W HN 0.177 nan 8.180 nan 0.000 0.567 23 H N -0.077 119.147 119.070 0.257 0.000 2.344 23 H HA 0.040 4.596 4.556 0.000 0.000 0.307 23 H C 1.707 177.066 175.328 0.051 0.000 1.057 23 H CA 2.165 58.298 56.048 0.143 0.000 1.373 23 H CB -0.105 29.735 29.762 0.128 0.000 1.421 23 H HN 0.050 nan 8.280 nan 0.000 0.532 24 E N 0.036 120.116 120.200 -0.200 0.000 2.075 24 E HA -0.012 4.338 4.350 0.000 0.000 0.190 24 E C 2.240 178.703 176.600 -0.229 0.000 0.969 24 E CA 0.468 56.688 56.400 -0.300 0.000 0.815 24 E CB 0.206 29.801 29.700 -0.176 0.000 0.776 24 E HN 0.312 nan 8.360 nan 0.000 0.457 25 L N 0.774 121.853 121.223 -0.240 0.000 2.068 25 L HA -0.039 4.302 4.340 0.000 0.000 0.204 25 L C 2.076 178.719 176.870 -0.379 0.000 1.076 25 L CA 1.125 55.764 54.840 -0.335 0.000 0.753 25 L CB -0.004 41.763 42.059 -0.486 0.000 0.910 25 L HN 0.212 nan 8.230 nan 0.000 0.439 26 L N -0.759 120.214 121.223 -0.417 0.000 2.446 26 L HA 0.099 4.439 4.340 0.000 0.000 0.219 26 L C 1.419 178.202 176.870 -0.144 0.000 1.116 26 L CA 0.702 55.344 54.840 -0.330 0.000 0.844 26 L CB -0.255 41.560 42.059 -0.406 0.000 0.970 26 L HN 0.545 nan 8.230 nan 0.000 0.457 27 G N 0.489 109.226 108.800 -0.104 0.000 2.148 27 G HA2 -0.277 3.684 3.960 0.000 0.000 0.254 27 G HA3 -0.277 3.684 3.960 0.000 0.000 0.254 27 G C 0.064 175.016 174.900 0.087 0.000 0.981 27 G CA -0.203 44.871 45.100 -0.044 0.000 0.670 27 G HN 0.125 nan 8.290 nan 0.000 0.528 28 L N 1.315 122.646 121.223 0.180 0.000 2.483 28 L HA 0.487 4.827 4.340 0.000 0.000 0.276 28 L C 1.584 178.637 176.870 0.304 0.000 1.213 28 L CA 1.155 56.144 54.840 0.249 0.000 0.843 28 L CB 0.731 42.974 42.059 0.307 0.000 1.107 28 L HN 0.428 nan 8.230 nan 0.000 0.487 29 T N 2.246 116.935 114.554 0.226 0.000 2.856 29 T HA 0.439 4.789 4.350 0.000 0.000 0.292 29 T C -0.455 174.280 174.700 0.058 0.000 0.980 29 T CA -0.757 61.423 62.100 0.134 0.000 1.091 29 T CB 0.541 69.432 68.868 0.038 0.000 0.936 29 T HN 0.382 nan 8.240 nan 0.000 0.503 30 L N 4.709 125.840 121.223 -0.153 0.000 2.264 30 L HA 0.408 4.748 4.340 0.000 0.000 0.289 30 L C 0.814 177.578 176.870 -0.176 0.000 1.044 30 L CA -0.031 54.707 54.840 -0.170 0.000 0.807 30 L CB 0.567 42.340 42.059 -0.476 0.000 1.192 30 L HN 0.831 nan 8.230 nan 0.000 0.425 31 H N 4.234 123.320 119.070 0.027 0.000 2.506 31 H HA 0.526 5.083 4.556 0.000 0.000 0.289 31 H C 0.055 175.426 175.328 0.071 0.000 1.009 31 H CA 0.509 56.581 56.048 0.039 0.000 1.303 31 H CB 0.988 30.770 29.762 0.034 0.000 1.453 31 H HN 0.647 nan 8.280 nan 0.000 0.526 32 A N 0.483 123.459 122.820 0.259 0.000 2.610 32 A HA 0.641 4.961 4.320 0.000 0.000 0.291 32 A C -1.102 176.591 177.584 0.182 0.000 1.086 32 A CA -0.678 51.486 52.037 0.212 0.000 0.677 32 A CB 2.589 21.753 19.000 0.272 0.000 1.278 32 A HN 0.172 nan 8.150 nan 0.000 0.414 33 R N -0.272 120.333 120.500 0.176 0.000 2.604 33 R HA 0.580 4.921 4.340 0.000 0.000 0.270 33 R C -1.758 174.688 176.300 0.243 0.000 1.052 33 R CA -0.429 55.726 56.100 0.092 0.000 0.902 33 R CB 1.618 31.916 30.300 -0.004 0.000 1.233 33 R HN 1.078 nan 8.270 nan 0.000 0.455 34 W N 2.146 123.379 121.300 -0.111 0.000 3.274 34 W HA 0.454 5.114 4.660 0.000 0.000 0.353 34 W C -0.134 176.346 176.519 -0.066 0.000 1.147 34 W CA -0.752 56.543 57.345 -0.082 0.000 1.054 34 W CB 0.300 29.704 29.460 -0.092 0.000 1.510 34 W HN 0.523 nan 8.180 nan 0.000 0.602 35 N N -0.699 118.024 118.700 0.040 0.000 2.223 35 N HA -0.141 4.600 4.740 0.000 0.000 0.185 35 N C 1.134 176.472 175.510 -0.285 0.000 1.016 35 N CA 1.912 54.901 53.050 -0.101 0.000 0.863 35 N CB -0.050 38.435 38.487 -0.002 0.000 0.983 35 N HN 0.571 nan 8.380 nan 0.000 0.429 36 T N -3.197 111.072 114.554 -0.476 0.000 3.200 36 T HA 0.521 4.872 4.350 0.000 0.000 0.284 36 T C 0.199 174.461 174.700 -0.730 0.000 1.009 36 T CA -0.500 61.386 62.100 -0.356 0.000 0.907 36 T CB 0.910 69.830 68.868 0.088 0.000 1.120 36 T HN 0.154 nan 8.240 nan 0.000 0.534 37 G N -0.027 107.765 108.800 -1.681 0.000 2.495 37 G HA2 0.702 4.663 3.960 0.000 0.000 0.294 37 G HA3 0.702 4.663 3.960 0.000 0.000 0.294 37 G C -2.041 171.812 174.900 -1.744 0.000 1.397 37 G CA -0.343 43.645 45.100 -1.852 0.000 0.790 37 G HN 0.739 nan 8.290 nan 0.000 0.486 38 A N -0.712 121.517 122.820 -0.984 0.000 2.574 38 A HA 0.789 5.110 4.320 0.000 0.000 0.297 38 A C -1.900 175.692 177.584 0.014 0.000 1.062 38 A CA -0.620 51.187 52.037 -0.384 0.000 0.686 38 A CB 1.063 19.949 19.000 -0.190 0.000 1.285 38 A HN 0.823 nan 8.150 nan 0.000 0.403 39 Y N 1.302 121.771 120.300 0.281 0.000 2.328 39 Y HA 0.599 5.149 4.550 0.001 0.000 0.337 39 Y C -0.376 175.662 175.900 0.231 0.000 0.966 39 Y CA -0.713 57.569 58.100 0.304 0.000 1.136 39 Y CB 1.614 40.232 38.460 0.264 0.000 1.170 39 Y HN 0.573 nan 8.280 nan 0.000 0.470 40 L N 1.833 123.299 121.223 0.404 0.000 2.303 40 L HA 0.702 5.043 4.340 0.000 0.000 0.256 40 L C -0.295 176.768 176.870 0.322 0.000 1.034 40 L CA -0.710 54.335 54.840 0.341 0.000 0.832 40 L CB 2.479 44.672 42.059 0.225 0.000 1.403 40 L HN 0.406 nan 8.230 nan 0.000 0.419 41 T N -0.078 114.676 114.554 0.332 0.000 2.921 41 T HA 0.384 4.734 4.350 0.000 0.000 0.297 41 T C -1.722 173.135 174.700 0.262 0.000 1.013 41 T CA -0.328 61.940 62.100 0.280 0.000 0.990 41 T CB 1.140 70.223 68.868 0.358 0.000 1.023 41 T HN 0.631 nan 8.240 nan 0.000 0.447 42 C N 4.826 124.279 119.300 0.254 0.000 2.335 42 C HA 0.733 5.193 4.460 0.000 0.000 0.318 42 C C 1.559 176.686 174.990 0.229 0.000 1.150 42 C CA 0.722 59.899 59.018 0.265 0.000 1.466 42 C CB -1.488 26.474 27.740 0.370 0.000 2.024 42 C HN 1.239 nan 8.230 nan 0.000 0.429 43 G N 5.825 114.737 108.800 0.188 0.000 2.690 43 G HA2 -0.343 3.617 3.960 0.000 0.000 0.334 43 G HA3 -0.343 3.617 3.960 0.000 0.000 0.334 43 G C 0.862 175.845 174.900 0.138 0.000 1.250 43 G CA 1.195 46.385 45.100 0.150 0.000 0.994 43 G HN 0.625 nan 8.290 nan 0.000 0.549 44 D N 0.339 120.813 120.400 0.123 0.000 2.234 44 D HA 0.106 4.746 4.640 0.000 0.000 0.205 44 D C 1.468 177.843 176.300 0.125 0.000 0.962 44 D CA 0.686 54.748 54.000 0.103 0.000 0.855 44 D CB -0.114 40.738 40.800 0.087 0.000 0.951 44 D HN 0.406 nan 8.370 nan 0.000 0.500 45 L N 1.140 122.458 121.223 0.159 0.000 2.360 45 L HA 0.169 4.509 4.340 0.000 0.000 0.276 45 L C -0.601 176.413 176.870 0.241 0.000 1.121 45 L CA -0.612 54.338 54.840 0.183 0.000 0.845 45 L CB 0.641 42.804 42.059 0.174 0.000 1.143 45 L HN -0.100 nan 8.230 nan 0.000 0.452 46 W N 7.246 128.555 121.300 0.014 0.000 2.419 46 W HA 0.446 5.106 4.660 0.000 0.000 0.312 46 W C -1.329 175.202 176.519 0.020 0.000 1.323 46 W CA -0.780 56.549 57.345 -0.028 0.000 1.293 46 W CB 0.482 29.887 29.460 -0.092 0.000 1.324 46 W HN 0.304 nan 8.180 nan 0.000 0.512 47 V N 8.126 128.234 119.914 0.323 0.000 2.459 47 V HA 0.274 4.394 4.120 0.000 0.000 0.295 47 V C -0.145 176.034 176.094 0.141 0.000 1.029 47 V CA -0.995 61.350 62.300 0.075 0.000 0.874 47 V CB 1.300 33.101 31.823 -0.037 0.000 0.985 47 V HN 0.607 nan 8.190 nan 0.000 0.438 48 C N 7.252 126.545 119.300 -0.013 0.000 2.322 48 C HA 0.653 5.113 4.460 0.000 0.000 0.324 48 C C -0.281 174.671 174.990 -0.064 0.000 1.284 48 C CA -0.717 58.381 59.018 0.132 0.000 1.606 48 C CB -0.506 27.334 27.740 0.167 0.000 2.251 48 C HN 0.847 nan 8.230 nan 0.000 0.502 49 L N 5.703 126.871 121.223 -0.091 0.000 2.264 49 L HA 0.482 4.822 4.340 0.000 0.000 0.289 49 L C 0.352 177.132 176.870 -0.151 0.000 1.044 49 L CA 0.231 54.967 54.840 -0.172 0.000 0.807 49 L CB 1.436 43.387 42.059 -0.180 0.000 1.192 49 L HN 0.744 nan 8.230 nan 0.000 0.425 50 S N 2.948 118.593 115.700 -0.092 0.000 2.605 50 S HA 0.321 4.791 4.470 0.000 0.000 0.308 50 S C -0.833 173.754 174.600 -0.023 0.000 1.113 50 S CA -0.552 57.619 58.200 -0.049 0.000 1.049 50 S CB 0.673 63.885 63.200 0.020 0.000 1.001 50 S HN 0.385 nan 8.310 nan 0.000 0.480 51 Y N 4.356 124.587 120.300 -0.116 0.000 2.544 51 Y HA 0.417 4.967 4.550 0.000 0.000 0.330 51 Y C -0.135 175.751 175.900 -0.024 0.000 1.136 51 Y CA 0.205 58.261 58.100 -0.075 0.000 1.417 51 Y CB 0.538 38.938 38.460 -0.101 0.000 1.229 51 Y HN 0.615 nan 8.280 nan 0.000 0.532 52 D N 5.264 125.155 120.400 -0.848 0.000 2.620 52 D HA 0.087 4.727 4.640 0.000 0.000 0.252 52 D C 0.400 176.200 176.300 -0.833 0.000 1.207 52 D CA -0.420 53.182 54.000 -0.663 0.000 0.884 52 D CB 1.111 41.746 40.800 -0.276 0.000 1.262 52 D HN 0.849 nan 8.370 nan 0.000 0.552 53 E N 2.394 122.171 120.200 -0.705 0.000 2.409 53 E HA -0.086 4.264 4.350 0.000 0.000 0.198 53 E C 0.983 177.483 176.600 -0.167 0.000 1.024 53 E CA 0.740 56.933 56.400 -0.346 0.000 0.861 53 E CB 0.117 29.791 29.700 -0.042 0.000 0.788 53 E HN 0.260 nan 8.360 nan 0.000 0.521 54 A N 1.138 123.858 122.820 -0.168 0.000 2.251 54 A HA 0.115 4.435 4.320 0.000 0.000 0.209 54 A C 1.200 178.725 177.584 -0.098 0.000 1.187 54 A CA -0.206 51.772 52.037 -0.099 0.000 0.823 54 A CB -0.155 18.799 19.000 -0.076 0.000 0.846 54 A HN 0.066 nan 8.150 nan 0.000 0.486 55 R N 1.132 121.551 120.500 -0.136 0.000 2.298 55 R HA 0.426 4.766 4.340 0.000 0.000 0.310 55 R C -0.260 176.003 176.300 -0.061 0.000 1.068 55 R CA 0.399 56.436 56.100 -0.104 0.000 0.957 55 R CB 0.063 30.299 30.300 -0.108 0.000 1.003 55 R HN 0.538 nan 8.270 nan 0.000 0.454 56 Q N 2.226 121.992 119.800 -0.055 0.000 2.552 56 Q HA 0.238 4.578 4.340 0.000 0.000 0.289 56 Q C -1.216 174.767 176.000 -0.027 0.000 1.097 56 Q CA -1.184 54.614 55.803 -0.008 0.000 0.812 56 Q CB 1.618 30.361 28.738 0.009 0.000 1.460 56 Q HN 0.593 nan 8.270 nan 0.000 0.452 57 Y N 0.842 121.104 120.300 -0.062 0.000 2.650 57 Y HA 0.122 4.672 4.550 0.000 0.000 0.331 57 Y C -0.777 175.069 175.900 -0.090 0.000 1.165 57 Y CA 0.249 58.302 58.100 -0.079 0.000 1.473 57 Y CB 0.409 38.836 38.460 -0.055 0.000 1.224 57 Y HN 0.210 nan 8.280 nan 0.000 0.533 58 V N 9.737 129.365 119.914 -0.476 0.000 2.334 58 V HA 0.289 4.410 4.120 0.000 0.000 0.281 58 V C -1.989 173.938 176.094 -0.279 0.000 1.016 58 V CA -1.932 60.205 62.300 -0.271 0.000 0.832 58 V CB 1.055 32.696 31.823 -0.304 0.000 0.999 58 V HN 0.696 nan 8.190 nan 0.000 0.439 59 P HA 0.235 nan 4.420 nan 0.000 0.272 59 P C -2.238 175.044 177.300 -0.031 0.000 1.230 59 P CA -1.636 61.526 63.100 0.103 0.000 0.788 59 P CB 0.626 32.411 31.700 0.141 0.000 0.949 60 P HA -0.076 nan 4.420 nan 0.000 0.229 60 P C 1.076 178.357 177.300 -0.032 0.000 1.160 60 P CA 1.271 64.326 63.100 -0.074 0.000 0.777 60 P CB 0.132 31.841 31.700 0.016 0.000 0.814 61 Q N 0.053 119.857 119.800 0.006 0.000 2.297 61 Q HA -0.099 4.241 4.340 0.000 0.000 0.204 61 Q C 1.944 177.935 176.000 -0.015 0.000 0.962 61 Q CA 1.171 56.980 55.803 0.009 0.000 0.879 61 Q CB -0.492 28.257 28.738 0.019 0.000 0.947 61 Q HN 0.423 nan 8.270 nan 0.000 0.462 62 E N 0.183 120.362 120.200 -0.035 0.000 2.216 62 E HA 0.054 4.404 4.350 0.000 0.000 0.192 62 E C 0.456 177.011 176.600 -0.075 0.000 0.973 62 E CA 0.457 56.828 56.400 -0.048 0.000 0.851 62 E CB 0.166 29.838 29.700 -0.047 0.000 0.804 62 E HN 0.281 nan 8.360 nan 0.000 0.477 63 S N 2.204 117.833 115.700 -0.118 0.000 2.617 63 S HA 0.177 4.647 4.470 0.000 0.000 0.269 63 S C 0.074 174.606 174.600 -0.114 0.000 1.292 63 S CA -0.816 57.296 58.200 -0.146 0.000 1.010 63 S CB 1.223 64.281 63.200 -0.236 0.000 0.944 63 S HN 0.057 nan 8.310 nan 0.000 0.536 64 D N -0.043 120.305 120.400 -0.087 0.000 2.453 64 D HA 0.078 4.719 4.640 0.000 0.000 0.282 64 D C 0.453 176.742 176.300 -0.019 0.000 1.222 64 D CA -0.584 53.403 54.000 -0.023 0.000 1.079 64 D CB -0.281 40.521 40.800 0.003 0.000 1.128 64 D HN 0.492 nan 8.370 nan 0.000 0.568 65 Y N -0.506 119.752 120.300 -0.070 0.000 2.578 65 Y HA 0.122 4.672 4.550 0.000 0.000 0.297 65 Y C 0.335 176.263 175.900 0.046 0.000 1.176 65 Y CA 0.186 58.285 58.100 -0.000 0.000 1.315 65 Y CB -0.407 38.092 38.460 0.066 0.000 1.031 65 Y HN 0.163 nan 8.280 nan 0.000 0.524 66 T N 3.925 118.429 114.554 -0.084 0.000 2.866 66 T HA 0.033 4.383 4.350 0.000 0.000 0.293 66 T C -0.435 173.999 174.700 -0.443 0.000 1.005 66 T CA 0.591 62.553 62.100 -0.230 0.000 1.162 66 T CB -0.349 68.412 68.868 -0.178 0.000 0.968 66 T HN 0.449 nan 8.240 nan 0.000 0.530 67 H N 1.166 119.838 119.070 -0.663 0.000 3.017 67 H HA 0.338 4.894 4.556 0.000 0.000 0.346 67 H C -2.009 172.895 175.328 -0.707 0.000 1.286 67 H CA -1.181 54.391 56.048 -0.794 0.000 1.120 67 H CB 0.729 30.273 29.762 -0.363 0.000 1.860 67 H HN 0.588 nan 8.280 nan 0.000 0.542 68 Y N 0.385 120.726 120.300 0.068 0.000 2.326 68 Y HA 0.657 5.208 4.550 0.000 0.000 0.331 68 Y C 0.046 175.938 175.900 -0.014 0.000 0.962 68 Y CA -0.881 57.179 58.100 -0.065 0.000 1.167 68 Y CB 2.042 40.514 38.460 0.020 0.000 1.148 68 Y HN 0.856 nan 8.280 nan 0.000 0.463 69 A N 3.872 126.652 122.820 -0.067 0.000 2.317 69 A HA 0.852 5.173 4.320 0.000 0.000 0.327 69 A C -1.472 176.017 177.584 -0.160 0.000 1.178 69 A CA -0.542 51.536 52.037 0.068 0.000 0.817 69 A CB 0.459 19.525 19.000 0.110 0.000 1.189 69 A HN 0.640 nan 8.150 nan 0.000 0.489 70 F N 0.474 120.604 119.950 0.299 0.000 2.532 70 F HA 0.429 4.957 4.527 0.000 0.000 0.321 70 F C 0.767 176.723 175.800 0.260 0.000 1.089 70 F CA -0.254 57.913 58.000 0.278 0.000 0.926 70 F CB 2.457 41.644 39.000 0.312 0.000 1.168 70 F HN 0.471 nan 8.300 nan 0.000 0.459 71 T N 3.586 118.357 114.554 0.362 0.000 2.851 71 T HA 0.493 4.843 4.350 0.000 0.000 0.298 71 T C -0.298 174.546 174.700 0.240 0.000 0.977 71 T CA -0.437 61.821 62.100 0.264 0.000 1.126 71 T CB 0.527 69.514 68.868 0.198 0.000 0.916 71 T HN 0.465 nan 8.240 nan 0.000 0.529 72 V N 0.379 120.412 119.914 0.199 0.000 2.823 72 V HA 0.935 5.056 4.120 0.000 0.000 0.312 72 V C 0.148 176.305 176.094 0.105 0.000 1.072 72 V CA -1.763 60.631 62.300 0.157 0.000 0.937 72 V CB 1.304 33.231 31.823 0.174 0.000 1.013 72 V HN 1.001 nan 8.190 nan 0.000 0.430 73 A N 1.583 124.453 122.820 0.082 0.000 2.498 73 A HA 0.270 4.590 4.320 0.000 0.000 0.239 73 A C 1.173 178.791 177.584 0.057 0.000 1.068 73 A CA 0.375 52.444 52.037 0.053 0.000 0.766 73 A CB 0.109 19.135 19.000 0.043 0.000 1.003 73 A HN 1.110 nan 8.150 nan 0.000 0.497 74 E N 0.966 121.180 120.200 0.024 0.000 2.097 74 E HA -0.255 4.095 4.350 0.000 0.000 0.196 74 E C 1.289 177.920 176.600 0.051 0.000 1.000 74 E CA 2.108 58.515 56.400 0.011 0.000 0.804 74 E CB 0.049 29.733 29.700 -0.026 0.000 0.740 74 E HN 0.847 nan 8.360 nan 0.000 0.454 75 E N 0.558 120.780 120.200 0.036 0.000 2.338 75 E HA -0.139 4.211 4.350 0.000 0.000 0.197 75 E C 1.377 177.997 176.600 0.033 0.000 1.007 75 E CA 1.125 57.543 56.400 0.030 0.000 0.849 75 E CB -0.029 29.680 29.700 0.015 0.000 0.774 75 E HN 0.246 nan 8.360 nan 0.000 0.506 76 D N -0.647 119.781 120.400 0.048 0.000 2.271 76 D HA -0.007 4.633 4.640 0.000 0.000 0.206 76 D C 1.242 177.548 176.300 0.009 0.000 0.967 76 D CA 0.134 54.144 54.000 0.017 0.000 0.867 76 D CB -0.170 40.641 40.800 0.020 0.000 0.960 76 D HN 0.119 nan 8.370 nan 0.000 0.509 77 F N 1.900 121.806 119.950 -0.073 0.000 2.065 77 F HA -0.230 4.297 4.527 0.000 0.000 0.298 77 F C 2.206 177.919 175.800 -0.145 0.000 1.112 77 F CA 1.560 59.504 58.000 -0.093 0.000 1.212 77 F CB 0.146 39.106 39.000 -0.067 0.000 0.975 77 F HN -0.197 nan 8.300 nan 0.000 0.476 78 E N 0.293 120.478 120.200 -0.025 0.000 2.015 78 E HA -0.103 4.247 4.350 0.000 0.000 0.191 78 E C -0.301 176.138 176.600 -0.268 0.000 0.991 78 E CA 1.600 57.907 56.400 -0.156 0.000 0.802 78 E CB -1.544 28.164 29.700 0.014 0.000 0.759 78 E HN 0.232 nan 8.360 nan 0.000 0.447 79 P HA -0.139 nan 4.420 nan 0.000 0.216 79 P C 1.379 178.516 177.300 -0.272 0.000 1.150 79 P CA 0.879 63.867 63.100 -0.186 0.000 0.837 79 P CB 0.036 31.663 31.700 -0.122 0.000 0.786 80 L N -0.928 120.100 121.223 -0.325 0.000 2.109 80 L HA -0.037 4.304 4.340 0.000 0.000 0.207 80 L C 2.303 178.804 176.870 -0.615 0.000 1.086 80 L CA 1.759 56.363 54.840 -0.392 0.000 0.760 80 L CB -1.321 40.546 42.059 -0.320 0.000 0.910 80 L HN -0.152 nan 8.230 nan 0.000 0.437 81 S N -0.737 114.443 115.700 -0.868 0.000 2.365 81 S HA -0.313 4.157 4.470 0.000 0.000 0.225 81 S C 1.906 175.977 174.600 -0.882 0.000 1.039 81 S CA 1.858 59.250 58.200 -1.347 0.000 1.033 81 S CB -0.321 62.055 63.200 -1.372 0.000 0.887 81 S HN 0.591 nan 8.310 nan 0.000 0.447 82 Q N 0.587 120.067 119.800 -0.534 0.000 2.123 82 Q HA -0.085 4.255 4.340 0.000 0.000 0.199 82 Q C 2.412 178.251 176.000 -0.268 0.000 0.966 82 Q CA 0.900 56.510 55.803 -0.322 0.000 0.845 82 Q CB -0.097 28.508 28.738 -0.221 0.000 0.907 82 Q HN 0.416 nan 8.270 nan 0.000 0.439 83 R N -0.033 120.291 120.500 -0.293 0.000 2.083 83 R HA -0.175 4.165 4.340 0.000 0.000 0.237 83 R C 2.122 178.282 176.300 -0.234 0.000 1.137 83 R CA 1.289 57.247 56.100 -0.237 0.000 0.951 83 R CB -0.208 29.943 30.300 -0.249 0.000 0.851 83 R HN 0.247 nan 8.270 nan 0.000 0.434 84 L N 1.567 122.594 121.223 -0.327 0.000 2.042 84 L HA -0.139 4.201 4.340 0.000 0.000 0.210 84 L C 2.211 179.026 176.870 -0.092 0.000 1.076 84 L CA 1.750 56.427 54.840 -0.271 0.000 0.749 84 L CB -0.954 40.827 42.059 -0.462 0.000 0.893 84 L HN 0.264 nan 8.230 nan 0.000 0.432 85 E N -1.033 119.109 120.200 -0.097 0.000 2.051 85 E HA -0.261 4.090 4.350 0.000 0.000 0.192 85 E C 2.186 178.778 176.600 -0.013 0.000 0.991 85 E CA 1.142 57.543 56.400 0.001 0.000 0.799 85 E CB -0.120 29.576 29.700 -0.007 0.000 0.748 85 E HN 0.544 nan 8.360 nan 0.000 0.449 86 Q N -0.149 119.618 119.800 -0.055 0.000 2.152 86 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 86 Q C 2.088 178.075 176.000 -0.022 0.000 0.985 86 Q CA 1.379 57.158 55.803 -0.040 0.000 0.863 86 Q CB -0.144 28.558 28.738 -0.060 0.000 0.904 86 Q HN 0.244 nan 8.270 nan 0.000 0.422 87 A N -0.448 122.355 122.820 -0.029 0.000 2.119 87 A HA 0.122 4.442 4.320 0.000 0.000 0.217 87 A C 1.556 179.171 177.584 0.052 0.000 1.153 87 A CA 1.146 53.184 52.037 0.002 0.000 0.692 87 A CB -0.299 18.688 19.000 -0.021 0.000 0.799 87 A HN 0.518 nan 8.150 nan 0.000 0.458 88 G N -1.098 107.740 108.800 0.063 0.000 2.131 88 G HA2 -0.097 3.863 3.960 0.000 0.000 0.223 88 G HA3 -0.097 3.863 3.960 0.000 0.000 0.223 88 G C 0.395 175.378 174.900 0.138 0.000 0.990 88 G CA 0.392 45.544 45.100 0.086 0.000 0.671 88 G HN 1.750 nan 8.290 nan 0.000 0.521 89 V N -0.999 119.030 119.914 0.193 0.000 2.928 89 V HA 0.525 4.645 4.120 0.000 0.000 0.307 89 V C 0.860 177.107 176.094 0.255 0.000 1.105 89 V CA 0.786 63.261 62.300 0.292 0.000 1.223 89 V CB 0.648 32.724 31.823 0.421 0.000 0.930 89 V HN 0.456 nan 8.190 nan 0.000 0.499 90 T N 6.470 121.183 114.554 0.264 0.000 2.779 90 T HA 0.424 4.774 4.350 0.000 0.000 0.296 90 T C 0.187 175.041 174.700 0.257 0.000 0.938 90 T CA 0.085 62.321 62.100 0.226 0.000 1.119 90 T CB -0.155 68.847 68.868 0.224 0.000 0.891 90 T HN 0.580 nan 8.240 nan 0.000 0.526 91 I N 5.162 125.830 120.570 0.164 0.000 2.379 91 I HA 0.135 4.305 4.170 0.000 0.000 0.290 91 I C 1.289 177.469 176.117 0.106 0.000 1.063 91 I CA -0.353 60.977 61.300 0.050 0.000 1.351 91 I CB 0.603 38.579 38.000 -0.041 0.000 1.410 91 I HN 0.859 nan 8.210 nan 0.000 0.505 92 W N 6.408 127.702 121.300 -0.009 0.000 3.211 92 W HA 0.333 4.993 4.660 0.000 0.000 0.292 92 W C -0.084 176.387 176.519 -0.080 0.000 1.268 92 W CA -0.363 56.966 57.345 -0.028 0.000 1.702 92 W CB 0.218 29.659 29.460 -0.032 0.000 1.092 92 W HN 0.379 nan 8.180 nan 0.000 0.643 93 K N 1.908 121.975 120.400 -0.556 0.000 2.561 93 K HA 0.102 4.422 4.320 0.000 0.000 0.254 93 K C -0.532 175.804 176.600 -0.439 0.000 0.942 93 K CA -0.475 55.416 56.287 -0.659 0.000 0.818 93 K CB 1.696 33.313 32.500 -1.470 0.000 1.306 93 K HN -0.330 nan 8.250 nan 0.000 0.435 94 Q N 1.899 121.552 119.800 -0.245 0.000 2.327 94 Q HA 0.102 4.442 4.340 0.000 0.000 0.254 94 Q C -0.336 175.620 176.000 -0.074 0.000 0.952 94 Q CA -0.153 55.592 55.803 -0.096 0.000 0.884 94 Q CB 0.806 29.520 28.738 -0.040 0.000 1.224 94 Q HN 0.485 nan 8.270 nan 0.000 0.422 95 N N 1.513 120.272 118.700 0.098 0.000 2.420 95 N HA 0.012 4.752 4.740 0.000 0.000 0.262 95 N C -0.098 175.480 175.510 0.113 0.000 1.144 95 N CA 0.286 53.453 53.050 0.195 0.000 0.952 95 N CB 0.469 39.148 38.487 0.321 0.000 1.081 95 N HN 0.353 nan 8.380 nan 0.000 0.480 96 K N 1.045 121.492 120.400 0.078 0.000 2.355 96 K HA 0.039 4.359 4.320 0.000 0.000 0.198 96 K C 1.577 178.225 176.600 0.080 0.000 1.039 96 K CA 0.190 56.513 56.287 0.059 0.000 1.075 96 K CB 0.341 32.853 32.500 0.020 0.000 0.870 96 K HN 0.642 nan 8.250 nan 0.000 0.540 97 S N 1.148 116.917 115.700 0.115 0.000 2.368 97 S HA -0.175 4.295 4.470 0.000 0.000 0.225 97 S C 0.918 175.576 174.600 0.096 0.000 1.030 97 S CA 1.372 59.649 58.200 0.127 0.000 0.999 97 S CB -0.052 63.254 63.200 0.175 0.000 0.844 97 S HN 0.384 nan 8.310 nan 0.000 0.459 98 E N -0.717 119.529 120.200 0.077 0.000 4.168 98 E HA -0.109 4.241 4.350 0.000 0.000 0.417 98 E C 0.540 177.156 176.600 0.026 0.000 0.522 98 E CA 0.408 56.836 56.400 0.047 0.000 1.502 98 E CB -1.915 27.810 29.700 0.042 0.000 1.951 98 E HN 0.671 nan 8.360 nan 0.000 0.360 99 G N 0.289 109.120 108.800 0.051 0.000 2.535 99 G HA2 0.670 4.630 3.960 0.000 0.000 0.303 99 G HA3 0.670 4.630 3.960 0.000 0.000 0.303 99 G C -0.441 174.401 174.900 -0.098 0.000 1.237 99 G CA 0.094 45.199 45.100 0.008 0.000 0.986 99 G HN 0.244 nan 8.290 nan 0.000 0.494 100 A N 0.235 122.867 122.820 -0.312 0.000 2.341 100 A HA 0.688 5.008 4.320 0.000 0.000 0.326 100 A C 0.022 177.330 177.584 -0.460 0.000 1.402 100 A CA -0.282 51.283 52.037 -0.787 0.000 0.957 100 A CB 0.294 18.455 19.000 -1.397 0.000 1.151 100 A HN 0.594 nan 8.150 nan 0.000 0.533 101 S N 1.020 116.750 115.700 0.050 0.000 2.548 101 S HA 0.735 5.205 4.470 0.000 0.000 0.276 101 S C -1.437 173.391 174.600 0.379 0.000 1.129 101 S CA -0.367 58.005 58.200 0.287 0.000 0.931 101 S CB 1.265 64.572 63.200 0.178 0.000 1.068 101 S HN 0.690 nan 8.310 nan 0.000 0.480 102 F N 2.826 122.750 119.950 -0.042 0.000 2.561 102 F HA 0.625 5.152 4.527 0.000 0.000 0.313 102 F C -2.136 173.577 175.800 -0.145 0.000 1.126 102 F CA -0.715 57.263 58.000 -0.036 0.000 0.918 102 F CB 1.068 40.018 39.000 -0.082 0.000 1.199 102 F HN 0.588 nan 8.300 nan 0.000 0.444 103 Y N 7.644 127.545 120.300 -0.664 0.000 2.338 103 Y HA 0.544 5.094 4.550 0.000 0.000 0.328 103 Y C -0.811 174.844 175.900 -0.408 0.000 0.965 103 Y CA -1.010 56.736 58.100 -0.590 0.000 1.208 103 Y CB 1.211 38.929 38.460 -1.236 0.000 1.132 103 Y HN 0.503 nan 8.280 nan 0.000 0.469 104 F N 0.966 120.992 119.950 0.127 0.000 2.626 104 F HA 0.820 5.348 4.527 0.000 0.000 0.311 104 F C -2.017 174.061 175.800 0.464 0.000 1.088 104 F CA -1.624 56.530 58.000 0.256 0.000 0.949 104 F CB 1.238 40.320 39.000 0.137 0.000 1.322 104 F HN 0.111 nan 8.300 nan 0.000 0.461 105 L N 2.746 124.175 121.223 0.344 0.000 2.334 105 L HA 0.318 4.659 4.340 0.000 0.000 0.277 105 L C -0.071 176.819 176.870 0.033 0.000 1.075 105 L CA -0.886 54.012 54.840 0.096 0.000 0.804 105 L CB 1.060 43.193 42.059 0.123 0.000 1.174 105 L HN 0.783 nan 8.230 nan 0.000 0.438 106 D N 3.653 123.968 120.400 -0.142 0.000 2.411 106 D HA 0.124 4.764 4.640 0.000 0.000 0.251 106 D C -2.048 174.002 176.300 -0.417 0.000 1.201 106 D CA -1.819 51.885 54.000 -0.492 0.000 0.996 106 D CB 1.097 41.822 40.800 -0.124 0.000 1.101 106 D HN 0.160 nan 8.370 nan 0.000 0.504 107 P HA -0.075 nan 4.420 nan 0.000 0.222 107 P C 0.243 177.591 177.300 0.079 0.000 1.142 107 P CA 1.180 64.186 63.100 -0.156 0.000 0.788 107 P CB 0.211 31.829 31.700 -0.137 0.000 0.767 108 D N -3.148 117.205 120.400 -0.078 0.000 2.433 108 D HA 0.179 4.819 4.640 0.000 0.000 0.211 108 D C 1.356 177.150 176.300 -0.845 0.000 1.114 108 D CA 0.619 54.462 54.000 -0.262 0.000 0.837 108 D CB 0.665 41.374 40.800 -0.152 0.000 0.984 108 D HN 0.108 nan 8.370 nan 0.000 0.505 109 G N 1.243 109.584 108.800 -0.765 0.000 2.163 109 G HA2 -0.195 3.765 3.960 0.000 0.000 0.213 109 G HA3 -0.195 3.765 3.960 0.000 0.000 0.213 109 G C 0.237 174.845 174.900 -0.486 0.000 0.991 109 G CA -0.531 44.077 45.100 -0.821 0.000 0.653 109 G HN 0.331 nan 8.290 nan 0.000 0.518 110 H N 0.927 119.867 119.070 -0.216 0.000 3.001 110 H HA 0.177 4.733 4.556 0.000 0.000 0.334 110 H C 0.658 175.885 175.328 -0.168 0.000 1.034 110 H CA 0.613 56.619 56.048 -0.071 0.000 1.420 110 H CB 0.641 30.516 29.762 0.189 0.000 1.405 110 H HN 0.255 nan 8.280 nan 0.000 0.593 111 K N 4.245 124.528 120.400 -0.195 0.000 2.285 111 K HA 0.318 4.639 4.320 0.000 0.000 0.286 111 K C -0.059 176.514 176.600 -0.044 0.000 1.072 111 K CA -0.204 55.797 56.287 -0.477 0.000 0.913 111 K CB 0.680 32.504 32.500 -1.127 0.000 1.067 111 K HN 0.289 nan 8.250 nan 0.000 0.479 112 L N 1.697 122.965 121.223 0.075 0.000 2.313 112 L HA 0.554 4.894 4.340 0.000 0.000 0.268 112 L C -0.293 176.708 176.870 0.219 0.000 1.010 112 L CA -0.914 53.994 54.840 0.113 0.000 0.814 112 L CB 1.763 43.573 42.059 -0.416 0.000 1.304 112 L HN 0.609 nan 8.230 nan 0.000 0.441 113 E N 1.244 121.664 120.200 0.367 0.000 2.304 113 E HA 0.416 4.766 4.350 0.000 0.000 0.277 113 E C -1.751 175.173 176.600 0.540 0.000 0.898 113 E CA -0.609 55.988 56.400 0.329 0.000 0.764 113 E CB 2.125 31.962 29.700 0.228 0.000 1.216 113 E HN 0.471 nan 8.360 nan 0.000 0.419 114 L N 3.931 125.499 121.223 0.575 0.000 2.305 114 L HA 0.436 4.777 4.340 0.000 0.000 0.281 114 L C -0.281 176.885 176.870 0.493 0.000 1.085 114 L CA -0.426 54.725 54.840 0.518 0.000 0.813 114 L CB 0.672 42.961 42.059 0.383 0.000 1.157 114 L HN 0.554 nan 8.230 nan 0.000 0.436 115 H N 1.833 121.097 119.070 0.323 0.000 2.947 115 H HA 0.497 5.053 4.556 0.000 0.000 0.354 115 H C -1.487 173.936 175.328 0.158 0.000 1.085 115 H CA -0.529 55.646 56.048 0.211 0.000 1.253 115 H CB 1.862 31.709 29.762 0.142 0.000 1.757 115 H HN 0.234 nan 8.280 nan 0.000 0.523 116 V N 4.814 124.319 119.914 -0.683 0.000 2.370 116 V HA 0.749 4.869 4.120 0.000 0.000 0.279 116 V C 0.519 176.233 176.094 -0.634 0.000 1.029 116 V CA 0.455 62.473 62.300 -0.470 0.000 0.870 116 V CB 0.721 32.320 31.823 -0.373 0.000 0.984 116 V HN 1.156 nan 8.190 nan 0.000 0.451 117 G N 3.583 112.258 108.800 -0.208 0.000 2.627 117 G HA2 0.122 4.082 3.960 0.000 0.000 0.680 117 G HA3 0.122 4.082 3.960 0.000 0.000 0.680 117 G C -0.447 174.547 174.900 0.155 0.000 1.341 117 G CA -0.402 44.691 45.100 -0.011 0.000 0.835 117 G HN 1.067 nan 8.290 nan 0.000 0.643 118 S N 0.947 116.719 115.700 0.120 0.000 2.661 118 S HA 0.581 5.051 4.470 0.000 0.000 0.265 118 S C 1.658 176.338 174.600 0.133 0.000 1.225 118 S CA 0.112 58.385 58.200 0.120 0.000 0.986 118 S CB 1.319 64.567 63.200 0.079 0.000 1.008 118 S HN 1.837 nan 8.310 nan 0.000 0.565 119 L N 1.131 122.415 121.223 0.103 0.000 2.013 119 L HA -0.036 4.305 4.340 0.000 0.000 0.212 119 L C 2.565 179.491 176.870 0.092 0.000 1.073 119 L CA 2.479 57.375 54.840 0.094 0.000 0.753 119 L CB -1.737 40.366 42.059 0.074 0.000 0.890 119 L HN 0.898 nan 8.230 nan 0.000 0.432 120 A N -0.681 122.184 122.820 0.075 0.000 1.978 120 A HA -0.097 4.224 4.320 0.000 0.000 0.220 120 A C 2.431 180.048 177.584 0.056 0.000 1.170 120 A CA 1.898 53.970 52.037 0.059 0.000 0.636 120 A CB -1.090 17.935 19.000 0.041 0.000 0.810 120 A HN 0.621 nan 8.150 nan 0.000 0.448 121 A N -0.283 122.577 122.820 0.067 0.000 1.897 121 A HA -0.054 4.266 4.320 0.000 0.000 0.215 121 A C 2.148 179.779 177.584 0.079 0.000 1.181 121 A CA 1.883 53.956 52.037 0.061 0.000 0.620 121 A CB -0.411 18.623 19.000 0.058 0.000 0.821 121 A HN 0.456 nan 8.150 nan 0.000 0.443 122 R N 0.423 120.995 120.500 0.119 0.000 2.083 122 R HA -0.068 4.272 4.340 0.000 0.000 0.237 122 R C 1.879 178.241 176.300 0.103 0.000 1.137 122 R CA 1.849 58.025 56.100 0.125 0.000 0.951 122 R CB -1.017 29.367 30.300 0.140 0.000 0.851 122 R HN 0.494 nan 8.270 nan 0.000 0.434 123 L N -0.203 121.090 121.223 0.117 0.000 2.042 123 L HA -0.181 4.159 4.340 0.000 0.000 0.210 123 L C 2.472 179.373 176.870 0.052 0.000 1.076 123 L CA 1.686 56.620 54.840 0.157 0.000 0.749 123 L CB -0.804 41.343 42.059 0.146 0.000 0.893 123 L HN 0.406 nan 8.230 nan 0.000 0.432 124 A N -0.215 122.608 122.820 0.006 0.000 1.898 124 A HA -0.114 4.207 4.320 0.000 0.000 0.216 124 A C 2.511 180.072 177.584 -0.039 0.000 1.181 124 A CA 1.577 53.586 52.037 -0.048 0.000 0.620 124 A CB -0.576 18.406 19.000 -0.030 0.000 0.819 124 A HN 0.418 nan 8.150 nan 0.000 0.442 125 A N -0.992 121.828 122.820 0.000 0.000 1.933 125 A HA -0.158 4.163 4.320 0.000 0.000 0.218 125 A C 2.216 179.783 177.584 -0.027 0.000 1.175 125 A CA 1.650 53.685 52.037 -0.002 0.000 0.628 125 A CB -1.200 17.817 19.000 0.029 0.000 0.814 125 A HN 0.605 nan 8.150 nan 0.000 0.444 126 C N -0.837 118.453 119.300 -0.016 0.000 2.432 126 C HA 0.018 4.478 4.460 0.000 0.000 0.282 126 C C 2.753 177.823 174.990 0.133 0.000 1.388 126 C CA 0.489 59.490 59.018 -0.029 0.000 1.777 126 C CB -1.234 26.498 27.740 -0.013 0.000 1.882 126 C HN 0.500 nan 8.230 nan 0.000 0.520 127 R N 1.057 121.546 120.500 -0.019 0.000 2.092 127 R HA -0.072 4.268 4.340 0.000 0.000 0.231 127 R C 1.937 178.191 176.300 -0.075 0.000 1.119 127 R CA 1.114 57.100 56.100 -0.191 0.000 0.970 127 R CB -0.390 29.676 30.300 -0.391 0.000 0.864 127 R HN 0.678 nan 8.270 nan 0.000 0.440 128 E N 0.122 120.288 120.200 -0.057 0.000 2.107 128 E HA -0.048 4.302 4.350 0.000 0.000 0.191 128 E C 0.488 177.077 176.600 -0.018 0.000 0.982 128 E CA 0.832 57.211 56.400 -0.035 0.000 0.809 128 E CB 0.256 29.938 29.700 -0.030 0.000 0.756 128 E HN -0.010 nan 8.360 nan 0.000 0.459 129 K N 1.154 121.538 120.400 -0.026 0.000 2.920 129 K HA 0.205 4.525 4.320 0.000 0.000 0.175 129 K C -2.714 173.837 176.600 -0.082 0.000 1.099 129 K CA -1.475 54.795 56.287 -0.028 0.000 0.939 129 K CB 1.677 34.166 32.500 -0.018 0.000 1.148 129 K HN 0.012 nan 8.250 nan 0.000 0.613 130 P HA -0.054 nan 4.420 nan 0.000 0.267 130 P C -0.384 176.870 177.300 -0.077 0.000 1.200 130 P CA 0.235 63.296 63.100 -0.066 0.000 0.772 130 P CB 0.439 32.184 31.700 0.076 0.000 0.855 131 Y N 0.281 120.595 120.300 0.024 0.000 2.330 131 Y HA 0.241 4.791 4.550 0.000 0.000 0.341 131 Y C 1.585 177.475 175.900 -0.016 0.000 1.278 131 Y CA -1.276 56.822 58.100 -0.003 0.000 1.453 131 Y CB 0.170 38.617 38.460 -0.022 0.000 1.342 131 Y HN 0.396 nan 8.280 nan 0.000 0.590 132 A N 1.270 124.192 122.820 0.169 0.000 2.561 132 A HA 0.318 4.638 4.320 0.000 0.000 0.251 132 A C 1.327 178.942 177.584 0.051 0.000 1.062 132 A CA 0.641 52.724 52.037 0.076 0.000 0.761 132 A CB -1.369 17.657 19.000 0.043 0.000 0.986 132 A HN 1.441 nan 8.150 nan 0.000 0.510 133 G N 1.687 110.504 108.800 0.028 0.000 2.153 133 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 133 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 133 G C 0.324 175.212 174.900 -0.021 0.000 0.994 133 G CA 0.527 45.630 45.100 0.006 0.000 0.698 133 G HN 1.110 nan 8.290 nan 0.000 0.521 134 M N 0.522 120.103 119.600 -0.032 0.000 2.260 134 M HA 0.438 4.918 4.480 0.000 0.000 0.348 134 M C 0.003 176.173 176.300 -0.215 0.000 1.342 134 M CA 0.589 55.794 55.300 -0.158 0.000 1.040 134 M CB 0.652 33.116 32.600 -0.227 0.000 1.810 134 M HN 0.025 nan 8.290 nan 0.000 0.453 135 V N 6.292 126.009 119.914 -0.329 0.000 2.638 135 V HA 0.478 4.598 4.120 0.000 0.000 0.306 135 V C -1.180 174.679 176.094 -0.392 0.000 1.052 135 V CA -0.585 61.581 62.300 -0.224 0.000 0.885 135 V CB 1.945 33.718 31.823 -0.084 0.000 0.999 135 V HN 0.656 nan 8.190 nan 0.000 0.424 136 F N 2.423 122.378 119.950 0.007 0.000 2.420 136 F HA 0.361 4.888 4.527 0.000 0.000 0.342 136 F C 1.687 177.491 175.800 0.008 0.000 1.113 136 F CA -0.252 57.752 58.000 0.006 0.000 1.059 136 F CB 1.799 40.798 39.000 -0.001 0.000 1.128 136 F HN 0.460 nan 8.300 nan 0.000 0.475 137 T N 0.846 115.487 114.554 0.145 0.000 2.833 137 T HA -0.113 4.237 4.350 0.000 0.000 0.269 137 T C 1.086 175.838 174.700 0.087 0.000 1.054 137 T CA 1.043 63.195 62.100 0.087 0.000 1.135 137 T CB -0.181 68.722 68.868 0.057 0.000 0.869 137 T HN 0.600 nan 8.240 nan 0.000 0.466 138 S N 0.000 115.763 115.700 0.105 0.000 2.498 138 S HA 0.000 4.470 4.470 0.000 0.000 0.327 138 S CA 0.000 58.243 58.200 0.071 0.000 1.107 138 S CB 0.000 63.233 63.200 0.054 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517