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 2aal_1_F DATA FIRST_RESID 1 DATA SEQUENCE PLLKFDLFYG RTDAQIKSLL DAAHGAMVDA FGVPANDRYQ TVSQHRPGEM DATA SEQUENCE VLEDTGLGYG RSSAVVLLTV ISRPRSEEQK VCFYKLLTGA LERDCGISPD DATA SEQUENCE DVIVALVENS DADWSFGRGR AEFLTGDLV 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.454 177.300 0.256 0.000 1.155 1 P CA 0.000 63.133 63.100 0.055 0.000 0.800 1 P CB 0.000 31.805 31.700 0.175 0.000 0.726 2 L N 0.460 121.934 121.223 0.418 0.000 2.333 2 L HA 0.649 4.989 4.340 -0.000 0.000 0.280 2 L C -1.526 175.485 176.870 0.235 0.000 1.004 2 L CA -0.499 54.584 54.840 0.405 0.000 0.820 2 L CB 1.200 43.534 42.059 0.458 0.000 1.247 2 L HN 0.288 nan 8.230 nan 0.000 0.416 3 L N 5.510 126.842 121.223 0.182 0.000 2.305 3 L HA 0.552 4.892 4.340 -0.000 0.000 0.284 3 L C -0.471 176.386 176.870 -0.021 0.000 1.013 3 L CA -0.085 54.754 54.840 -0.001 0.000 0.819 3 L CB 1.545 43.635 42.059 0.053 0.000 1.227 3 L HN 0.546 nan 8.230 nan 0.000 0.417 4 K N 4.548 124.845 120.400 -0.173 0.000 2.450 4 K HA 0.539 4.859 4.320 -0.000 0.000 0.257 4 K C -1.327 175.160 176.600 -0.188 0.000 0.953 4 K CA -0.453 55.783 56.287 -0.086 0.000 0.844 4 K CB 1.544 34.051 32.500 0.012 0.000 1.103 4 K HN 0.150 nan 8.250 nan 0.000 0.429 5 F N 1.369 121.355 119.950 0.060 0.000 2.421 5 F HA 0.255 4.782 4.527 -0.000 0.000 0.337 5 F C 0.509 176.322 175.800 0.023 0.000 1.105 5 F CA -0.579 57.445 58.000 0.039 0.000 1.049 5 F CB 1.249 40.266 39.000 0.029 0.000 1.139 5 F HN 0.328 nan 8.300 nan 0.000 0.479 6 D N 4.935 125.443 120.400 0.181 0.000 2.381 6 D HA 0.461 5.101 4.640 -0.000 0.000 0.235 6 D C -0.665 175.673 176.300 0.064 0.000 1.068 6 D CA -0.143 53.945 54.000 0.146 0.000 0.832 6 D CB 1.917 42.757 40.800 0.068 0.000 1.101 6 D HN 0.487 nan 8.370 nan 0.000 0.515 7 L N -1.422 119.831 121.223 0.050 0.000 2.303 7 L HA 0.687 5.027 4.340 -0.000 0.000 0.256 7 L C -1.022 175.794 176.870 -0.091 0.000 1.034 7 L CA -1.005 53.804 54.840 -0.051 0.000 0.832 7 L CB 1.376 43.431 42.059 -0.006 0.000 1.403 7 L HN -0.054 nan 8.230 nan 0.000 0.419 8 F N 0.160 120.152 119.950 0.070 0.000 2.375 8 F HA 0.463 4.990 4.527 -0.000 0.000 0.333 8 F C 0.277 176.089 175.800 0.020 0.000 1.104 8 F CA -0.015 58.031 58.000 0.078 0.000 1.149 8 F CB 0.454 39.514 39.000 0.101 0.000 1.190 8 F HN 0.304 nan 8.300 nan 0.000 0.533 9 Y N 0.664 121.124 120.300 0.267 0.000 2.709 9 Y HA 0.287 4.837 4.550 0.000 0.000 0.348 9 Y C 1.345 177.314 175.900 0.115 0.000 1.267 9 Y CA 1.390 59.574 58.100 0.140 0.000 1.486 9 Y CB 0.144 38.666 38.460 0.105 0.000 1.356 9 Y HN 0.734 nan 8.280 nan 0.000 0.639 10 G N 0.998 109.978 108.800 0.300 0.000 2.705 10 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.193 10 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.193 10 G C 0.115 175.084 174.900 0.114 0.000 1.015 10 G CA -0.687 44.513 45.100 0.168 0.000 0.743 10 G HN 0.491 nan 8.290 nan 0.000 0.476 11 R N 2.008 122.569 120.500 0.101 0.000 2.490 11 R HA 0.512 4.852 4.340 -0.000 0.000 0.280 11 R C 1.149 177.480 176.300 0.052 0.000 1.077 11 R CA 0.478 56.612 56.100 0.056 0.000 1.065 11 R CB 0.678 30.993 30.300 0.025 0.000 1.003 11 R HN 0.396 nan 8.270 nan 0.000 0.470 12 T N -1.104 113.469 114.554 0.032 0.000 2.802 12 T HA -0.010 4.340 4.350 -0.000 0.000 0.305 12 T C 0.737 175.446 174.700 0.013 0.000 1.053 12 T CA -0.767 61.348 62.100 0.025 0.000 1.058 12 T CB 0.621 69.498 68.868 0.015 0.000 0.988 12 T HN 0.427 nan 8.240 nan 0.000 0.539 13 D N 1.275 121.683 120.400 0.012 0.000 2.133 13 D HA -0.107 4.533 4.640 -0.000 0.000 0.195 13 D C 2.295 178.588 176.300 -0.012 0.000 0.997 13 D CA 1.851 55.852 54.000 0.000 0.000 0.840 13 D CB -0.782 40.020 40.800 0.003 0.000 0.947 13 D HN 0.773 nan 8.370 nan 0.000 0.452 14 A N 0.403 123.218 122.820 -0.009 0.000 1.968 14 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 14 A C 2.113 179.684 177.584 -0.022 0.000 1.169 14 A CA 1.179 53.207 52.037 -0.014 0.000 0.638 14 A CB -0.457 18.537 19.000 -0.009 0.000 0.812 14 A HN 0.207 nan 8.150 nan 0.000 0.446 15 Q N -0.498 119.292 119.800 -0.018 0.000 2.119 15 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 15 Q C 1.941 177.912 176.000 -0.048 0.000 0.972 15 Q CA 1.427 57.215 55.803 -0.025 0.000 0.847 15 Q CB -0.278 28.453 28.738 -0.011 0.000 0.903 15 Q HN 0.743 nan 8.270 nan 0.000 0.433 16 I N 0.774 121.315 120.570 -0.050 0.000 2.179 16 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 16 I C 2.476 178.532 176.117 -0.102 0.000 1.088 16 I CA 1.155 62.404 61.300 -0.086 0.000 1.357 16 I CB -0.269 37.689 38.000 -0.070 0.000 1.051 16 I HN 0.149 nan 8.210 nan 0.000 0.409 17 K N 0.768 121.127 120.400 -0.068 0.000 2.020 17 K HA -0.256 4.064 4.320 -0.000 0.000 0.212 17 K C 2.343 178.905 176.600 -0.064 0.000 1.050 17 K CA 2.124 58.374 56.287 -0.062 0.000 0.929 17 K CB -0.264 32.212 32.500 -0.040 0.000 0.714 17 K HN 0.081 nan 8.250 nan 0.000 0.443 18 S N 0.584 116.252 115.700 -0.053 0.000 2.374 18 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 18 S C 1.826 176.387 174.600 -0.066 0.000 1.037 18 S CA 1.488 59.660 58.200 -0.045 0.000 1.024 18 S CB -0.330 62.848 63.200 -0.037 0.000 0.861 18 S HN 0.451 nan 8.310 nan 0.000 0.456 19 L N 0.656 121.812 121.223 -0.111 0.000 2.005 19 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 19 L C 2.221 178.966 176.870 -0.209 0.000 1.072 19 L CA 1.457 56.192 54.840 -0.174 0.000 0.744 19 L CB -0.300 41.605 42.059 -0.256 0.000 0.895 19 L HN 0.363 nan 8.230 nan 0.000 0.433 20 L N -0.387 120.696 121.223 -0.232 0.000 2.046 20 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 20 L C 2.267 179.135 176.870 -0.002 0.000 1.077 20 L CA 1.262 55.996 54.840 -0.176 0.000 0.747 20 L CB -0.774 41.199 42.059 -0.144 0.000 0.896 20 L HN 0.341 nan 8.230 nan 0.000 0.432 21 D N 0.183 120.579 120.400 -0.006 0.000 2.117 21 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 21 D C 2.240 178.585 176.300 0.074 0.000 0.982 21 D CA 1.389 55.421 54.000 0.054 0.000 0.828 21 D CB -0.053 40.760 40.800 0.021 0.000 0.967 21 D HN 0.276 nan 8.370 nan 0.000 0.464 22 A N 1.293 124.131 122.820 0.030 0.000 1.883 22 A HA -0.127 4.192 4.320 -0.000 0.000 0.217 22 A C 2.340 179.967 177.584 0.071 0.000 1.186 22 A CA 2.556 54.611 52.037 0.030 0.000 0.624 22 A CB -0.842 18.159 19.000 0.001 0.000 0.822 22 A HN 0.248 nan 8.150 nan 0.000 0.444 23 A N -1.268 121.625 122.820 0.122 0.000 1.902 23 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 23 A C 2.043 179.786 177.584 0.264 0.000 1.181 23 A CA 2.137 54.325 52.037 0.251 0.000 0.623 23 A CB -0.851 18.426 19.000 0.462 0.000 0.818 23 A HN 0.770 nan 8.150 nan 0.000 0.443 24 H N -0.269 118.885 119.070 0.140 0.000 2.321 24 H HA -0.015 4.541 4.556 -0.000 0.000 0.300 24 H C 2.168 177.529 175.328 0.054 0.000 1.087 24 H CA 1.898 58.002 56.048 0.093 0.000 1.319 24 H CB -0.649 29.145 29.762 0.053 0.000 1.379 24 H HN 0.316 nan 8.280 nan 0.000 0.501 25 G N -0.029 108.725 108.800 -0.077 0.000 2.446 25 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 25 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 25 G C 1.936 176.777 174.900 -0.098 0.000 1.168 25 G CA 1.142 46.174 45.100 -0.114 0.000 0.771 25 G HN 0.628 nan 8.290 nan 0.000 0.551 26 A N 0.465 123.276 122.820 -0.015 0.000 1.877 26 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 26 A C 2.326 179.943 177.584 0.054 0.000 1.186 26 A CA 2.102 54.155 52.037 0.026 0.000 0.620 26 A CB -0.444 18.577 19.000 0.034 0.000 0.822 26 A HN 0.349 nan 8.150 nan 0.000 0.443 27 M N 0.220 119.841 119.600 0.036 0.000 2.065 27 M HA -0.122 4.358 4.480 -0.000 0.000 0.259 27 M C 2.074 178.150 176.300 -0.375 0.000 1.069 27 M CA 2.061 57.132 55.300 -0.381 0.000 1.110 27 M CB -0.864 31.491 32.600 -0.408 0.000 1.328 27 M HN 0.223 nan 8.290 nan 0.000 0.405 28 V N 1.089 120.819 119.914 -0.305 0.000 2.332 28 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 28 V C 2.283 178.316 176.094 -0.103 0.000 1.055 28 V CA 2.309 64.484 62.300 -0.208 0.000 1.038 28 V CB -1.077 30.579 31.823 -0.279 0.000 0.651 28 V HN 0.475 nan 8.190 nan 0.000 0.450 29 D N 0.258 120.601 120.400 -0.094 0.000 2.117 29 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 29 D C 2.128 178.422 176.300 -0.010 0.000 0.987 29 D CA 1.805 55.780 54.000 -0.042 0.000 0.829 29 D CB -0.032 40.746 40.800 -0.036 0.000 0.961 29 D HN 0.396 nan 8.370 nan 0.000 0.460 30 A N -0.649 122.156 122.820 -0.025 0.000 1.898 30 A HA -0.040 4.280 4.320 -0.000 0.000 0.214 30 A C 1.891 179.602 177.584 0.213 0.000 1.183 30 A CA 0.767 52.831 52.037 0.046 0.000 0.622 30 A CB -0.588 18.403 19.000 -0.015 0.000 0.824 30 A HN 0.237 nan 8.150 nan 0.000 0.444 31 F N -0.963 118.943 119.950 -0.074 0.000 2.619 31 F HA 0.310 4.837 4.527 -0.000 0.000 0.293 31 F C 1.999 177.747 175.800 -0.087 0.000 1.119 31 F CA -0.000 57.935 58.000 -0.108 0.000 1.445 31 F CB -0.825 38.074 39.000 -0.168 0.000 1.119 31 F HN 0.376 nan 8.300 nan 0.000 0.573 32 G N 1.092 109.956 108.800 0.106 0.000 2.147 32 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 32 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 32 G C 0.265 175.178 174.900 0.022 0.000 1.005 32 G CA 0.309 45.432 45.100 0.039 0.000 0.713 32 G HN 0.464 nan 8.290 nan 0.000 0.515 33 V N -2.843 117.092 119.914 0.034 0.000 3.170 33 V HA 0.845 4.965 4.120 -0.000 0.000 0.309 33 V C -1.227 174.870 176.094 0.006 0.000 1.071 33 V CA -2.357 59.953 62.300 0.017 0.000 1.063 33 V CB 0.783 32.628 31.823 0.038 0.000 1.123 33 V HN 0.066 nan 8.190 nan 0.000 0.464 34 P HA 0.227 nan 4.420 nan 0.000 0.267 34 P C 0.611 177.926 177.300 0.026 0.000 1.200 34 P CA 0.502 63.604 63.100 0.004 0.000 0.772 34 P CB 0.661 32.355 31.700 -0.009 0.000 0.855 35 A N 3.020 125.858 122.820 0.030 0.000 2.070 35 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 35 A C 1.339 179.019 177.584 0.158 0.000 1.159 35 A CA 1.597 53.684 52.037 0.083 0.000 0.656 35 A CB -1.006 18.027 19.000 0.055 0.000 0.800 35 A HN 0.707 nan 8.150 nan 0.000 0.453 36 N N -0.473 118.256 118.700 0.048 0.000 2.235 36 N HA 0.036 4.776 4.740 -0.000 0.000 0.209 36 N C -0.285 175.178 175.510 -0.079 0.000 1.122 36 N CA 0.292 53.325 53.050 -0.028 0.000 0.845 36 N CB -0.362 38.092 38.487 -0.055 0.000 1.004 36 N HN 0.239 nan 8.380 nan 0.000 0.499 37 D N 1.188 121.600 120.400 0.020 0.000 2.600 37 D HA 0.032 4.672 4.640 -0.000 0.000 0.226 37 D C -0.625 175.732 176.300 0.094 0.000 1.119 37 D CA -0.115 53.922 54.000 0.063 0.000 1.051 37 D CB -0.232 40.614 40.800 0.078 0.000 1.106 37 D HN 0.229 nan 8.370 nan 0.000 0.491 38 R N 2.666 122.960 120.500 -0.343 0.000 2.388 38 R HA 0.355 4.695 4.340 -0.000 0.000 0.314 38 R C -1.616 174.266 176.300 -0.697 0.000 0.959 38 R CA -0.675 55.168 56.100 -0.428 0.000 0.851 38 R CB 0.373 30.243 30.300 -0.717 0.000 1.168 38 R HN 0.107 nan 8.270 nan 0.000 0.472 39 Y N 2.736 123.086 120.300 0.083 0.000 2.322 39 Y HA 0.338 4.888 4.550 -0.000 0.000 0.324 39 Y C -0.593 175.405 175.900 0.164 0.000 1.027 39 Y CA -0.619 57.566 58.100 0.143 0.000 1.179 39 Y CB 2.256 40.864 38.460 0.247 0.000 1.136 39 Y HN 0.445 nan 8.280 nan 0.000 0.449 40 Q N 1.565 121.495 119.800 0.216 0.000 2.345 40 Q HA 0.695 5.035 4.340 -0.000 0.000 0.275 40 Q C -0.937 175.196 176.000 0.222 0.000 1.063 40 Q CA -1.095 54.864 55.803 0.259 0.000 0.819 40 Q CB 3.329 32.228 28.738 0.268 0.000 1.356 40 Q HN 0.682 nan 8.270 nan 0.000 0.418 41 T N -2.222 112.487 114.554 0.258 0.000 2.906 41 T HA 0.802 5.152 4.350 -0.000 0.000 0.295 41 T C -0.819 174.036 174.700 0.259 0.000 1.075 41 T CA -0.690 61.525 62.100 0.192 0.000 1.005 41 T CB 1.540 70.489 68.868 0.134 0.000 1.136 41 T HN 0.271 nan 8.240 nan 0.000 0.498 42 V N 1.734 121.733 119.914 0.141 0.000 2.577 42 V HA 0.637 4.757 4.120 -0.000 0.000 0.303 42 V C -0.459 175.640 176.094 0.008 0.000 1.042 42 V CA -0.754 61.608 62.300 0.104 0.000 0.872 42 V CB 2.131 33.955 31.823 0.001 0.000 0.998 42 V HN 1.108 nan 8.190 nan 0.000 0.423 43 S N 4.381 120.070 115.700 -0.018 0.000 2.498 43 S HA 0.512 4.982 4.470 -0.000 0.000 0.317 43 S C -0.589 173.789 174.600 -0.370 0.000 1.090 43 S CA -0.697 57.401 58.200 -0.170 0.000 1.089 43 S CB 1.380 64.511 63.200 -0.115 0.000 0.997 43 S HN 0.742 nan 8.310 nan 0.000 0.470 44 Q N 2.602 122.074 119.800 -0.547 0.000 2.235 44 Q HA 0.392 4.732 4.340 -0.000 0.000 0.250 44 Q C -0.651 174.809 176.000 -0.901 0.000 0.909 44 Q CA -0.519 54.805 55.803 -0.798 0.000 0.910 44 Q CB 0.999 28.991 28.738 -1.244 0.000 1.223 44 Q HN 0.632 nan 8.270 nan 0.000 0.432 45 H N 1.273 120.181 119.070 -0.271 0.000 2.622 45 H HA 0.385 4.941 4.556 -0.000 0.000 0.363 45 H C -0.337 175.261 175.328 0.450 0.000 1.151 45 H CA -0.665 55.434 56.048 0.083 0.000 1.184 45 H CB 1.480 31.229 29.762 -0.021 0.000 1.643 45 H HN 0.451 nan 8.280 nan 0.000 0.531 46 R N 1.702 122.538 120.500 0.561 0.000 2.637 46 R HA 0.237 4.577 4.340 -0.000 0.000 0.269 46 R C -2.339 174.218 176.300 0.428 0.000 1.089 46 R CA -1.581 54.791 56.100 0.453 0.000 1.177 46 R CB -0.323 30.141 30.300 0.274 0.000 1.091 46 R HN 0.326 nan 8.270 nan 0.000 0.540 47 P HA -0.022 nan 4.420 nan 0.000 0.266 47 P C 0.529 177.905 177.300 0.128 0.000 1.195 47 P CA 0.950 64.032 63.100 -0.029 0.000 0.768 47 P CB 0.696 32.315 31.700 -0.134 0.000 0.838 48 G N 2.144 111.039 108.800 0.159 0.000 2.349 48 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.213 48 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.213 48 G C 0.964 175.977 174.900 0.190 0.000 1.044 48 G CA -0.120 45.068 45.100 0.146 0.000 0.633 48 G HN 0.538 nan 8.290 nan 0.000 0.506 49 E N 0.412 120.779 120.200 0.278 0.000 2.481 49 E HA 0.300 4.650 4.350 -0.000 0.000 0.195 49 E C 0.752 177.328 176.600 -0.040 0.000 1.047 49 E CA 0.446 56.942 56.400 0.159 0.000 0.867 49 E CB 0.042 29.905 29.700 0.272 0.000 0.858 49 E HN 0.511 nan 8.360 nan 0.000 0.513 50 M N 0.765 120.404 119.600 0.065 0.000 2.446 50 M HA 0.365 4.845 4.480 -0.000 0.000 0.294 50 M C -1.191 175.174 176.300 0.109 0.000 1.158 50 M CA -0.756 54.487 55.300 -0.094 0.000 0.899 50 M CB 3.032 35.357 32.600 -0.458 0.000 1.687 50 M HN -0.325 nan 8.290 nan 0.000 0.455 51 V N 4.555 124.489 119.914 0.034 0.000 2.443 51 V HA 0.570 4.690 4.120 -0.000 0.000 0.293 51 V C -0.891 175.223 176.094 0.033 0.000 1.021 51 V CA -0.471 61.868 62.300 0.065 0.000 0.848 51 V CB 2.013 33.864 31.823 0.046 0.000 0.998 51 V HN 0.727 nan 8.190 nan 0.000 0.424 52 L N 5.160 126.417 121.223 0.056 0.000 2.485 52 L HA 0.538 4.878 4.340 -0.000 0.000 0.260 52 L C 0.257 177.160 176.870 0.056 0.000 0.998 52 L CA -0.193 54.670 54.840 0.038 0.000 0.883 52 L CB 1.765 43.839 42.059 0.025 0.000 1.196 52 L HN 0.605 nan 8.230 nan 0.000 0.443 53 E N 1.434 121.660 120.200 0.043 0.000 4.111 53 E HA 0.219 4.569 4.350 -0.000 0.000 0.312 53 E C -0.320 176.311 176.600 0.052 0.000 1.208 53 E CA -0.336 56.089 56.400 0.042 0.000 1.785 53 E CB 0.771 30.485 29.700 0.023 0.000 1.660 53 E HN 0.634 nan 8.360 nan 0.000 0.734 54 D N -1.675 118.737 120.400 0.021 0.000 2.563 54 D HA 0.031 4.671 4.640 -0.000 0.000 0.256 54 D C -0.467 175.786 176.300 -0.078 0.000 1.400 54 D CA -0.019 53.984 54.000 0.005 0.000 0.800 54 D CB -0.034 40.741 40.800 -0.041 0.000 1.145 54 D HN 0.360 nan 8.370 nan 0.000 0.501 55 T N 0.480 115.007 114.554 -0.046 0.000 4.040 55 T HA -0.108 4.242 4.350 -0.000 0.000 0.341 55 T C 1.344 175.990 174.700 -0.090 0.000 0.758 55 T CA 1.403 63.470 62.100 -0.055 0.000 1.893 55 T CB -2.026 66.818 68.868 -0.041 0.000 1.886 55 T HN 1.225 nan 8.240 nan 0.000 0.833 56 G N -0.320 108.419 108.800 -0.101 0.000 2.168 56 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.257 56 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.257 56 G C 0.715 175.510 174.900 -0.176 0.000 0.997 56 G CA 0.506 45.540 45.100 -0.110 0.000 0.708 56 G HN 0.680 nan 8.290 nan 0.000 0.520 57 L N -0.095 120.947 121.223 -0.302 0.000 2.478 57 L HA 0.356 4.696 4.340 -0.000 0.000 0.223 57 L C 2.169 178.737 176.870 -0.504 0.000 1.140 57 L CA 0.973 55.525 54.840 -0.480 0.000 0.842 57 L CB -0.065 41.491 42.059 -0.838 0.000 0.953 57 L HN 1.077 nan 8.230 nan 0.000 0.452 58 G N -1.141 107.442 108.800 -0.361 0.000 2.165 58 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.226 58 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.226 58 G C -0.376 174.497 174.900 -0.044 0.000 1.035 58 G CA -0.634 44.363 45.100 -0.172 0.000 0.744 58 G HN 0.107 nan 8.290 nan 0.000 0.501 59 Y N 0.332 120.631 120.300 -0.001 0.000 2.327 59 Y HA 0.546 5.096 4.550 -0.000 0.000 0.336 59 Y C 1.181 177.085 175.900 0.006 0.000 1.035 59 Y CA -1.267 56.834 58.100 0.001 0.000 1.165 59 Y CB 1.405 39.863 38.460 -0.003 0.000 1.181 59 Y HN 0.309 nan 8.280 nan 0.000 0.494 60 G N 5.757 114.657 108.800 0.166 0.000 2.519 60 G HA2 0.261 4.221 3.960 -0.000 0.000 0.306 60 G HA3 0.261 4.221 3.960 -0.000 0.000 0.306 60 G C 0.172 175.124 174.900 0.086 0.000 0.965 60 G CA -0.789 44.369 45.100 0.097 0.000 1.291 60 G HN 0.384 nan 8.290 nan 0.000 0.450 61 R N 1.283 121.836 120.500 0.090 0.000 2.500 61 R HA 0.560 4.900 4.340 -0.000 0.000 0.275 61 R C 0.327 176.672 176.300 0.075 0.000 1.051 61 R CA -0.307 55.844 56.100 0.084 0.000 1.088 61 R CB 1.374 31.734 30.300 0.100 0.000 1.063 61 R HN 0.616 nan 8.270 nan 0.000 0.511 62 S N -1.228 114.522 115.700 0.083 0.000 2.811 62 S HA 0.164 4.634 4.470 -0.000 0.000 0.311 62 S C 0.824 175.496 174.600 0.120 0.000 1.152 62 S CA -0.333 57.911 58.200 0.074 0.000 0.864 62 S CB 1.329 64.561 63.200 0.054 0.000 1.226 62 S HN 0.543 nan 8.310 nan 0.000 0.541 63 S N -0.176 115.570 115.700 0.076 0.000 2.547 63 S HA 0.092 4.562 4.470 -0.000 0.000 0.235 63 S C 1.495 176.251 174.600 0.260 0.000 0.980 63 S CA 0.451 58.717 58.200 0.110 0.000 0.941 63 S CB -0.832 62.324 63.200 -0.075 0.000 0.763 63 S HN 1.188 nan 8.310 nan 0.000 0.532 64 A N 0.936 123.854 122.820 0.163 0.000 2.251 64 A HA 0.407 4.727 4.320 -0.000 0.000 0.209 64 A C 0.881 178.541 177.584 0.126 0.000 1.187 64 A CA -0.148 51.968 52.037 0.132 0.000 0.823 64 A CB -0.504 18.539 19.000 0.071 0.000 0.846 64 A HN 0.455 nan 8.150 nan 0.000 0.486 65 V N 1.240 121.251 119.914 0.162 0.000 2.681 65 V HA 0.069 4.189 4.120 -0.000 0.000 0.306 65 V C -0.227 175.897 176.094 0.049 0.000 1.077 65 V CA 0.770 63.131 62.300 0.101 0.000 1.224 65 V CB 0.727 32.622 31.823 0.120 0.000 0.879 65 V HN 0.195 nan 8.190 nan 0.000 0.494 66 V N 8.330 128.269 119.914 0.042 0.000 2.357 66 V HA 0.368 4.487 4.120 -0.000 0.000 0.284 66 V C -0.149 175.978 176.094 0.055 0.000 1.018 66 V CA -0.650 61.694 62.300 0.072 0.000 0.841 66 V CB 1.346 33.243 31.823 0.124 0.000 0.991 66 V HN 0.756 nan 8.190 nan 0.000 0.437 67 L N 6.606 127.850 121.223 0.034 0.000 2.275 67 L HA 0.666 5.006 4.340 -0.000 0.000 0.288 67 L C -0.751 176.128 176.870 0.015 0.000 1.046 67 L CA -0.177 54.666 54.840 0.004 0.000 0.805 67 L CB 1.319 43.349 42.059 -0.048 0.000 1.193 67 L HN 0.631 nan 8.230 nan 0.000 0.426 68 L N 4.918 126.115 121.223 -0.043 0.000 2.325 68 L HA 0.628 4.968 4.340 -0.000 0.000 0.281 68 L C -0.577 176.231 176.870 -0.103 0.000 1.004 68 L CA 0.213 54.936 54.840 -0.194 0.000 0.823 68 L CB 1.814 43.740 42.059 -0.221 0.000 1.236 68 L HN 0.670 nan 8.230 nan 0.000 0.415 69 T N 4.637 119.120 114.554 -0.118 0.000 2.771 69 T HA 0.650 5.000 4.350 -0.000 0.000 0.281 69 T C -0.666 174.023 174.700 -0.018 0.000 0.982 69 T CA -0.350 61.730 62.100 -0.032 0.000 0.978 69 T CB 1.378 70.235 68.868 -0.018 0.000 0.930 69 T HN 0.367 nan 8.240 nan 0.000 0.447 70 V N 5.035 124.985 119.914 0.059 0.000 2.495 70 V HA 0.516 4.636 4.120 -0.000 0.000 0.298 70 V C -0.219 175.955 176.094 0.132 0.000 1.031 70 V CA -0.863 61.499 62.300 0.103 0.000 0.871 70 V CB 1.627 33.542 31.823 0.154 0.000 0.988 70 V HN 0.794 nan 8.190 nan 0.000 0.432 71 I N 3.649 124.329 120.570 0.184 0.000 2.354 71 I HA 0.632 4.802 4.170 -0.000 0.000 0.292 71 I C 0.032 176.392 176.117 0.405 0.000 0.989 71 I CA 0.048 61.482 61.300 0.224 0.000 1.188 71 I CB 1.793 39.878 38.000 0.142 0.000 1.342 71 I HN 0.650 nan 8.210 nan 0.000 0.457 72 S N 5.832 121.730 115.700 0.330 0.000 2.541 72 S HA 0.511 4.981 4.470 -0.000 0.000 0.271 72 S C -0.443 174.279 174.600 0.203 0.000 1.133 72 S CA -0.843 57.511 58.200 0.256 0.000 0.876 72 S CB 1.577 64.804 63.200 0.044 0.000 1.105 72 S HN 0.570 nan 8.310 nan 0.000 0.470 73 R N 1.752 122.325 120.500 0.122 0.000 2.861 73 R HA 0.185 4.525 4.340 -0.000 0.000 0.268 73 R C -2.428 173.801 176.300 -0.118 0.000 1.027 73 R CA -1.009 55.085 56.100 -0.010 0.000 1.163 73 R CB -0.354 29.818 30.300 -0.214 0.000 1.060 73 R HN 0.424 nan 8.270 nan 0.000 0.483 74 P HA 0.008 nan 4.420 nan 0.000 0.263 74 P C -0.673 176.499 177.300 -0.212 0.000 1.195 74 P CA 0.621 63.644 63.100 -0.130 0.000 0.762 74 P CB 0.592 32.236 31.700 -0.092 0.000 0.799 75 R N 1.529 121.877 120.500 -0.254 0.000 2.828 75 R HA 0.489 4.829 4.340 -0.000 0.000 0.264 75 R C 0.405 176.597 176.300 -0.181 0.000 1.022 75 R CA -0.786 55.122 56.100 -0.321 0.000 1.021 75 R CB 1.139 31.081 30.300 -0.596 0.000 1.163 75 R HN 0.484 nan 8.270 nan 0.000 0.494 76 S N -0.667 114.947 115.700 -0.144 0.000 2.584 76 S HA -0.009 4.461 4.470 -0.000 0.000 0.270 76 S C 1.126 175.697 174.600 -0.047 0.000 1.346 76 S CA -0.448 57.706 58.200 -0.076 0.000 1.018 76 S CB 1.177 64.344 63.200 -0.054 0.000 0.899 76 S HN 0.729 nan 8.310 nan 0.000 0.542 77 E N 0.793 120.983 120.200 -0.018 0.000 2.130 77 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 77 E C 1.470 178.077 176.600 0.011 0.000 0.998 77 E CA 1.696 58.102 56.400 0.009 0.000 0.806 77 E CB -0.139 29.574 29.700 0.021 0.000 0.738 77 E HN 0.812 nan 8.360 nan 0.000 0.459 78 E N 0.356 120.559 120.200 0.006 0.000 2.110 78 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 78 E C 2.067 178.681 176.600 0.024 0.000 0.988 78 E CA 1.269 57.678 56.400 0.014 0.000 0.804 78 E CB -0.042 29.664 29.700 0.011 0.000 0.745 78 E HN 0.352 nan 8.360 nan 0.000 0.458 79 Q N 0.253 120.071 119.800 0.030 0.000 2.123 79 Q HA -0.078 4.262 4.340 -0.000 0.000 0.199 79 Q C 1.961 178.071 176.000 0.183 0.000 0.966 79 Q CA 1.093 56.965 55.803 0.115 0.000 0.845 79 Q CB -0.049 28.743 28.738 0.091 0.000 0.907 79 Q HN 0.166 nan 8.270 nan 0.000 0.439 80 K N 0.153 120.587 120.400 0.058 0.000 2.026 80 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 80 K C 2.119 178.401 176.600 -0.530 0.000 1.048 80 K CA 1.394 57.604 56.287 -0.129 0.000 0.929 80 K CB -0.223 32.217 32.500 -0.101 0.000 0.713 80 K HN -0.008 nan 8.250 nan 0.000 0.439 81 V N 1.430 121.220 119.914 -0.206 0.000 2.332 81 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 81 V C 2.551 178.610 176.094 -0.057 0.000 1.055 81 V CA 1.833 64.099 62.300 -0.056 0.000 1.038 81 V CB -0.476 31.377 31.823 0.051 0.000 0.651 81 V HN 0.570 nan 8.190 nan 0.000 0.450 82 C N -0.357 118.926 119.300 -0.028 0.000 2.432 82 C HA -0.201 4.259 4.460 -0.000 0.000 0.277 82 C C 2.588 177.565 174.990 -0.023 0.000 1.249 82 C CA 1.199 60.217 59.018 0.001 0.000 1.725 82 C CB -1.172 26.591 27.740 0.037 0.000 2.028 82 C HN 0.641 nan 8.230 nan 0.000 0.477 83 F N 1.036 120.861 119.950 -0.208 0.000 2.091 83 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 83 F C 1.983 177.702 175.800 -0.134 0.000 1.103 83 F CA 2.044 59.873 58.000 -0.285 0.000 1.228 83 F CB -1.130 37.589 39.000 -0.469 0.000 0.984 83 F HN 0.355 nan 8.300 nan 0.000 0.477 84 Y N 0.844 120.992 120.300 -0.253 0.000 2.128 84 Y HA -0.197 4.353 4.550 -0.000 0.000 0.284 84 Y C 2.456 178.182 175.900 -0.290 0.000 1.154 84 Y CA 1.489 59.379 58.100 -0.351 0.000 1.149 84 Y CB -1.427 36.959 38.460 -0.123 0.000 0.976 84 Y HN 0.082 nan 8.280 nan 0.000 0.505 85 K N 0.059 120.443 120.400 -0.026 0.000 2.032 85 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 85 K C 2.082 178.625 176.600 -0.095 0.000 1.048 85 K CA 1.657 57.917 56.287 -0.046 0.000 0.927 85 K CB -0.523 31.970 32.500 -0.012 0.000 0.712 85 K HN 0.263 nan 8.250 nan 0.000 0.441 86 L N 0.635 121.784 121.223 -0.124 0.000 2.093 86 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 86 L C 2.469 179.246 176.870 -0.154 0.000 1.085 86 L CA 0.439 55.215 54.840 -0.108 0.000 0.755 86 L CB -0.462 41.557 42.059 -0.066 0.000 0.904 86 L HN 0.178 nan 8.230 nan 0.000 0.435 87 L N 0.271 121.303 121.223 -0.319 0.000 1.970 87 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 87 L C 2.751 179.523 176.870 -0.165 0.000 1.071 87 L CA 2.699 57.345 54.840 -0.323 0.000 0.751 87 L CB -0.836 40.810 42.059 -0.688 0.000 0.889 87 L HN 0.419 nan 8.230 nan 0.000 0.432 88 T N -3.389 111.071 114.554 -0.157 0.000 2.788 88 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 88 T C 1.964 176.620 174.700 -0.073 0.000 1.044 88 T CA 0.887 62.926 62.100 -0.101 0.000 1.139 88 T CB -1.585 67.221 68.868 -0.104 0.000 0.867 88 T HN 0.434 nan 8.240 nan 0.000 0.454 89 G N 1.381 110.138 108.800 -0.071 0.000 2.418 89 G HA2 0.039 3.999 3.960 -0.000 0.000 0.217 89 G HA3 0.039 3.999 3.960 -0.000 0.000 0.217 89 G C 1.884 176.760 174.900 -0.040 0.000 1.158 89 G CA 0.869 45.940 45.100 -0.048 0.000 0.771 89 G HN 0.739 nan 8.290 nan 0.000 0.545 90 A N 0.452 123.245 122.820 -0.044 0.000 1.897 90 A HA 0.215 4.535 4.320 -0.000 0.000 0.215 90 A C 2.416 179.986 177.584 -0.023 0.000 1.181 90 A CA 1.015 53.035 52.037 -0.028 0.000 0.620 90 A CB -0.356 18.631 19.000 -0.020 0.000 0.821 90 A HN 0.327 nan 8.150 nan 0.000 0.443 91 L N -0.572 120.635 121.223 -0.026 0.000 2.131 91 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 91 L C 2.589 179.446 176.870 -0.022 0.000 1.092 91 L CA 1.803 56.631 54.840 -0.020 0.000 0.759 91 L CB -0.473 41.578 42.059 -0.013 0.000 0.903 91 L HN 0.649 nan 8.230 nan 0.000 0.435 92 E N 0.593 120.777 120.200 -0.026 0.000 2.028 92 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 92 E C 2.388 178.977 176.600 -0.017 0.000 0.988 92 E CA 0.959 57.345 56.400 -0.022 0.000 0.799 92 E CB 0.082 29.766 29.700 -0.026 0.000 0.755 92 E HN 0.319 nan 8.360 nan 0.000 0.447 93 R N 0.080 120.569 120.500 -0.018 0.000 2.075 93 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 93 R C 1.601 177.893 176.300 -0.012 0.000 1.126 93 R CA 1.607 57.699 56.100 -0.014 0.000 0.963 93 R CB -0.027 30.265 30.300 -0.014 0.000 0.858 93 R HN 0.261 nan 8.270 nan 0.000 0.435 94 D N -1.289 119.103 120.400 -0.013 0.000 2.327 94 D HA 0.019 4.659 4.640 -0.000 0.000 0.205 94 D C 1.128 177.420 176.300 -0.014 0.000 0.989 94 D CA 0.677 54.669 54.000 -0.012 0.000 0.873 94 D CB 0.353 41.146 40.800 -0.012 0.000 0.955 94 D HN 0.247 nan 8.370 nan 0.000 0.515 95 C N -0.997 118.294 119.300 -0.016 0.000 3.559 95 C HA 0.504 4.964 4.460 -0.000 0.000 0.314 95 C C 1.598 176.582 174.990 -0.010 0.000 1.419 95 C CA -0.109 58.900 59.018 -0.017 0.000 1.775 95 C CB 0.070 27.795 27.740 -0.025 0.000 2.430 95 C HN 0.407 nan 8.230 nan 0.000 0.686 96 G N 1.986 110.780 108.800 -0.009 0.000 2.198 96 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 96 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 96 G C -0.187 174.711 174.900 -0.003 0.000 1.025 96 G CA 0.069 45.165 45.100 -0.006 0.000 0.769 96 G HN 0.625 nan 8.290 nan 0.000 0.507 97 I N 1.365 121.931 120.570 -0.007 0.000 2.325 97 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 97 I C 1.161 177.270 176.117 -0.013 0.000 1.019 97 I CA -0.317 60.980 61.300 -0.004 0.000 1.302 97 I CB 1.549 39.547 38.000 -0.004 0.000 1.401 97 I HN 0.186 nan 8.210 nan 0.000 0.485 98 S N 7.862 123.556 115.700 -0.010 0.000 2.552 98 S HA 0.109 4.579 4.470 -0.000 0.000 0.289 98 S C -1.373 173.200 174.600 -0.046 0.000 1.304 98 S CA -0.964 57.223 58.200 -0.022 0.000 1.063 98 S CB 0.724 63.917 63.200 -0.011 0.000 0.848 98 S HN 0.389 nan 8.310 nan 0.000 0.499 99 P HA -0.060 nan 4.420 nan 0.000 0.222 99 P C 0.298 177.491 177.300 -0.179 0.000 1.142 99 P CA 0.989 64.023 63.100 -0.110 0.000 0.788 99 P CB 0.039 31.677 31.700 -0.102 0.000 0.767 100 D N -1.451 118.865 120.400 -0.141 0.000 2.348 100 D HA -0.077 4.563 4.640 -0.000 0.000 0.216 100 D C 0.908 177.142 176.300 -0.110 0.000 0.970 100 D CA 0.934 54.831 54.000 -0.173 0.000 0.889 100 D CB -0.392 40.389 40.800 -0.031 0.000 0.912 100 D HN 0.077 nan 8.370 nan 0.000 0.524 101 D N -0.261 120.098 120.400 -0.067 0.000 2.424 101 D HA 0.094 4.734 4.640 -0.000 0.000 0.220 101 D C -0.740 175.543 176.300 -0.029 0.000 1.150 101 D CA 0.067 54.057 54.000 -0.017 0.000 0.831 101 D CB 0.800 41.609 40.800 0.014 0.000 0.981 101 D HN -0.068 nan 8.370 nan 0.000 0.500 102 V N 1.712 121.577 119.914 -0.082 0.000 2.409 102 V HA 0.472 4.592 4.120 -0.000 0.000 0.291 102 V C 0.084 176.117 176.094 -0.102 0.000 1.020 102 V CA -0.664 61.593 62.300 -0.071 0.000 0.848 102 V CB 2.181 33.959 31.823 -0.075 0.000 0.990 102 V HN -0.093 nan 8.190 nan 0.000 0.430 103 I N 4.893 125.425 120.570 -0.063 0.000 2.498 103 I HA 0.646 4.816 4.170 -0.000 0.000 0.290 103 I C -0.895 175.179 176.117 -0.072 0.000 1.032 103 I CA -0.869 60.385 61.300 -0.078 0.000 1.073 103 I CB 2.389 40.364 38.000 -0.041 0.000 1.251 103 I HN 0.291 nan 8.210 nan 0.000 0.426 104 V N 4.290 124.132 119.914 -0.119 0.000 2.588 104 V HA 0.826 4.946 4.120 -0.000 0.000 0.304 104 V C -0.257 175.802 176.094 -0.058 0.000 1.042 104 V CA -0.621 61.638 62.300 -0.067 0.000 0.877 104 V CB 1.730 33.539 31.823 -0.023 0.000 0.996 104 V HN 0.815 nan 8.190 nan 0.000 0.425 105 A N 4.871 127.703 122.820 0.019 0.000 2.343 105 A HA 0.869 5.189 4.320 -0.000 0.000 0.308 105 A C -1.182 176.464 177.584 0.102 0.000 1.092 105 A CA -0.456 51.606 52.037 0.042 0.000 0.751 105 A CB 1.285 20.294 19.000 0.015 0.000 1.203 105 A HN 0.880 nan 8.150 nan 0.000 0.452 106 L N 3.330 124.640 121.223 0.145 0.000 2.329 106 L HA 0.787 5.127 4.340 -0.000 0.000 0.279 106 L C -1.165 175.767 176.870 0.104 0.000 1.014 106 L CA -0.696 54.240 54.840 0.159 0.000 0.814 106 L CB 1.853 44.060 42.059 0.247 0.000 1.257 106 L HN 0.471 nan 8.230 nan 0.000 0.424 107 V N 3.731 123.698 119.914 0.088 0.000 2.735 107 V HA 0.461 4.581 4.120 -0.000 0.000 0.310 107 V C -0.597 175.536 176.094 0.066 0.000 1.061 107 V CA -0.718 61.617 62.300 0.058 0.000 0.913 107 V CB 2.088 33.930 31.823 0.033 0.000 1.005 107 V HN 0.745 nan 8.190 nan 0.000 0.428 108 E N 3.138 123.365 120.200 0.045 0.000 2.221 108 E HA 0.568 4.918 4.350 -0.000 0.000 0.268 108 E C -0.838 175.784 176.600 0.037 0.000 0.933 108 E CA -0.615 55.815 56.400 0.050 0.000 0.809 108 E CB 2.111 31.826 29.700 0.025 0.000 1.190 108 E HN 0.862 nan 8.360 nan 0.000 0.406 109 N N 0.077 118.822 118.700 0.075 0.000 3.550 109 N HA 0.410 5.150 4.740 -0.000 0.000 0.345 109 N C -1.046 174.520 175.510 0.093 0.000 1.647 109 N CA -0.637 52.437 53.050 0.040 0.000 0.737 109 N CB 1.293 39.747 38.487 -0.054 0.000 2.178 109 N HN 0.340 nan 8.380 nan 0.000 0.638 110 S N -2.128 113.634 115.700 0.102 0.000 2.840 110 S HA 0.388 4.858 4.470 -0.000 0.000 0.307 110 S C -0.436 174.287 174.600 0.206 0.000 1.180 110 S CA -0.428 57.834 58.200 0.104 0.000 0.846 110 S CB 0.563 63.786 63.200 0.038 0.000 1.233 110 S HN 0.446 nan 8.310 nan 0.000 0.548 111 D N 1.537 122.016 120.400 0.131 0.000 2.149 111 D HA -0.011 4.629 4.640 -0.000 0.000 0.198 111 D C 1.582 178.091 176.300 0.347 0.000 0.990 111 D CA 1.527 55.669 54.000 0.236 0.000 0.839 111 D CB -0.469 40.412 40.800 0.135 0.000 0.948 111 D HN 0.506 nan 8.370 nan 0.000 0.460 112 A N 0.435 123.364 122.820 0.181 0.000 2.235 112 A HA -0.069 4.251 4.320 -0.000 0.000 0.208 112 A C 0.913 178.536 177.584 0.066 0.000 1.172 112 A CA 0.655 52.765 52.037 0.121 0.000 0.786 112 A CB 0.073 19.106 19.000 0.056 0.000 0.804 112 A HN -0.022 nan 8.150 nan 0.000 0.479 113 D N -1.933 118.509 120.400 0.071 0.000 2.402 113 D HA 0.150 4.790 4.640 -0.000 0.000 0.216 113 D C -0.801 175.197 176.300 -0.504 0.000 1.128 113 D CA 0.198 54.079 54.000 -0.199 0.000 0.833 113 D CB 0.165 40.805 40.800 -0.267 0.000 0.971 113 D HN 0.587 nan 8.370 nan 0.000 0.503 114 W N 0.540 121.781 121.300 -0.099 0.000 2.785 114 W HA 0.408 5.068 4.660 -0.000 0.000 0.333 114 W C -0.127 176.107 176.519 -0.476 0.000 1.062 114 W CA -0.841 56.275 57.345 -0.382 0.000 1.233 114 W CB 1.807 31.043 29.460 -0.374 0.000 1.413 114 W HN -0.391 nan 8.180 nan 0.000 0.489 115 S N 2.711 118.181 115.700 -0.385 0.000 2.756 115 S HA 0.408 4.878 4.470 -0.000 0.000 0.303 115 S C -0.330 174.027 174.600 -0.405 0.000 1.135 115 S CA -0.543 57.470 58.200 -0.312 0.000 1.066 115 S CB 0.192 63.298 63.200 -0.157 0.000 1.008 115 S HN 0.375 nan 8.310 nan 0.000 0.482 116 F N 3.396 123.312 119.950 -0.057 0.000 2.776 116 F HA 0.487 5.014 4.527 -0.000 0.000 0.300 116 F C 1.547 177.354 175.800 0.012 0.000 1.116 116 F CA 0.576 58.546 58.000 -0.050 0.000 1.375 116 F CB 0.749 39.686 39.000 -0.105 0.000 1.109 116 F HN 0.768 nan 8.300 nan 0.000 0.585 117 G N -1.318 107.553 108.800 0.119 0.000 2.355 117 G HA2 0.356 4.316 3.960 -0.000 0.000 0.296 117 G HA3 0.356 4.316 3.960 -0.000 0.000 0.296 117 G C -0.213 174.713 174.900 0.044 0.000 1.507 117 G CA -0.998 44.152 45.100 0.083 0.000 0.823 117 G HN -0.040 nan 8.290 nan 0.000 0.569 118 R N -0.881 119.638 120.500 0.032 0.000 3.953 118 R HA -0.239 4.101 4.340 -0.000 0.000 0.340 118 R C 1.517 177.822 176.300 0.008 0.000 1.195 118 R CA 1.638 57.750 56.100 0.020 0.000 0.929 118 R CB -1.651 28.663 30.300 0.023 0.000 1.402 118 R HN 2.661 nan 8.270 nan 0.000 0.540 119 G N 0.416 109.215 108.800 -0.001 0.000 2.168 119 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.257 119 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.257 119 G C 0.154 175.047 174.900 -0.012 0.000 0.997 119 G CA 0.927 46.020 45.100 -0.013 0.000 0.708 119 G HN 0.453 nan 8.290 nan 0.000 0.520 120 R N -0.216 120.280 120.500 -0.006 0.000 2.536 120 R HA 0.672 5.012 4.340 -0.000 0.000 0.279 120 R C 0.238 176.529 176.300 -0.014 0.000 1.001 120 R CA -0.015 56.084 56.100 -0.002 0.000 1.027 120 R CB 1.367 31.673 30.300 0.010 0.000 1.096 120 R HN 0.460 nan 8.270 nan 0.000 0.502 121 A N 2.237 125.057 122.820 -0.001 0.000 2.690 121 A HA 0.205 4.525 4.320 -0.000 0.000 0.342 121 A C 0.246 177.839 177.584 0.015 0.000 1.410 121 A CA -0.574 51.468 52.037 0.008 0.000 0.958 121 A CB 0.217 19.241 19.000 0.040 0.000 1.153 121 A HN 0.845 nan 8.150 nan 0.000 0.497 122 E N 0.973 121.146 120.200 -0.045 0.000 2.265 122 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 122 E C 0.448 177.011 176.600 -0.062 0.000 0.996 122 E CA 1.402 57.755 56.400 -0.078 0.000 0.832 122 E CB -0.264 29.364 29.700 -0.119 0.000 0.756 122 E HN 0.805 nan 8.360 nan 0.000 0.491 123 F N -0.113 119.924 119.950 0.145 0.000 2.325 123 F HA 0.007 4.534 4.527 -0.000 0.000 0.299 123 F C 1.759 177.598 175.800 0.066 0.000 1.090 123 F CA 0.649 58.707 58.000 0.097 0.000 1.392 123 F CB -0.372 38.694 39.000 0.110 0.000 1.053 123 F HN 0.000 nan 8.300 nan 0.000 0.521 124 L N -0.512 120.846 121.223 0.225 0.000 2.131 124 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 124 L C 2.465 179.391 176.870 0.093 0.000 1.087 124 L CA 1.667 56.589 54.840 0.137 0.000 0.767 124 L CB -1.214 40.906 42.059 0.101 0.000 0.917 124 L HN 0.219 nan 8.230 nan 0.000 0.441 125 T N -3.547 111.052 114.554 0.075 0.000 3.085 125 T HA 0.127 4.477 4.350 -0.000 0.000 0.263 125 T C 1.552 176.283 174.700 0.052 0.000 1.127 125 T CA 0.676 62.806 62.100 0.050 0.000 1.103 125 T CB 0.318 69.205 68.868 0.032 0.000 0.921 125 T HN 0.495 nan 8.240 nan 0.000 0.510 126 G N 1.359 110.204 108.800 0.075 0.000 2.176 126 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 126 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 126 G C 0.620 175.552 174.900 0.053 0.000 0.979 126 G CA 0.328 45.470 45.100 0.071 0.000 0.641 126 G HN 0.513 nan 8.290 nan 0.000 0.530 127 D N 0.017 120.436 120.400 0.032 0.000 2.221 127 D HA -0.009 4.631 4.640 -0.000 0.000 0.204 127 D C 1.318 177.618 176.300 -0.000 0.000 0.982 127 D CA 1.084 55.088 54.000 0.007 0.000 0.857 127 D CB 0.270 41.065 40.800 -0.009 0.000 0.934 127 D HN 0.479 nan 8.370 nan 0.000 0.475 128 L N 0.072 121.309 121.223 0.023 0.000 2.388 128 L HA 0.363 4.703 4.340 -0.000 0.000 0.264 128 L C -0.023 176.990 176.870 0.238 0.000 0.998 128 L CA -0.822 54.061 54.840 0.071 0.000 0.817 128 L CB 2.952 44.976 42.059 -0.058 0.000 1.338 128 L HN -0.331 nan 8.230 nan 0.000 0.414 129 V N 0.000 120.026 119.914 0.187 0.000 2.409 129 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 129 V CA 0.000 62.389 62.300 0.149 0.000 1.235 129 V CB 0.000 31.855 31.823 0.053 0.000 1.184 129 V HN 0.000 nan 8.190 nan 0.000 0.556