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 3lu9_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDA GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.148 176.117 0.052 0.000 1.063 16 I CA 0.000 61.332 61.300 0.053 0.000 1.566 16 I CB 0.000 38.014 38.000 0.024 0.000 1.214 17 V N 5.519 125.470 119.914 0.062 0.000 2.427 17 V HA 0.474 4.743 4.120 0.248 0.000 0.286 17 V C 0.747 176.878 176.094 0.061 0.000 1.034 17 V CA -0.334 62.000 62.300 0.056 0.000 0.893 17 V CB 1.376 33.233 31.823 0.057 0.000 0.982 17 V HN 0.869 nan 8.190 nan 0.000 0.452 18 E N 1.350 121.579 120.200 0.048 0.000 2.791 18 E HA -0.175 4.324 4.350 0.248 0.000 0.271 18 E C 0.561 177.192 176.600 0.051 0.000 1.044 18 E CA 1.002 57.429 56.400 0.046 0.000 0.814 18 E CB -1.255 28.476 29.700 0.052 0.000 1.400 18 E HN 1.001 nan 8.360 nan 0.000 0.423 19 G N -0.004 108.821 108.800 0.042 0.000 2.583 19 G HA2 0.682 4.791 3.960 0.248 0.000 0.280 19 G HA3 0.682 4.791 3.960 0.248 0.000 0.280 19 G C 0.059 174.971 174.900 0.020 0.000 1.376 19 G CA 0.371 45.491 45.100 0.033 0.000 1.043 19 G HN 0.329 nan 8.290 nan 0.000 0.538 20 S N -1.426 114.279 115.700 0.008 0.000 2.697 20 S HA 0.500 5.119 4.470 0.248 0.000 0.289 20 S C -1.516 173.079 174.600 -0.009 0.000 1.149 20 S CA -0.849 57.354 58.200 0.006 0.000 0.850 20 S CB 1.861 65.069 63.200 0.012 0.000 1.151 20 S HN 0.348 nan 8.310 nan 0.000 0.491 21 D N 1.759 122.161 120.400 0.002 0.000 2.458 21 D HA 0.495 5.284 4.640 0.248 0.000 0.243 21 D C 0.560 176.871 176.300 0.019 0.000 1.146 21 D CA 0.477 54.480 54.000 0.006 0.000 0.877 21 D CB 0.773 41.601 40.800 0.047 0.000 1.176 21 D HN 0.860 nan 8.370 nan 0.000 0.461 22 A N 3.056 125.880 122.820 0.008 0.000 2.466 22 A HA 0.145 4.614 4.320 0.248 0.000 0.238 22 A C 0.506 178.158 177.584 0.114 0.000 1.074 22 A CA -0.216 51.833 52.037 0.021 0.000 0.774 22 A CB 0.196 19.176 19.000 -0.034 0.000 1.015 22 A HN 0.555 nan 8.150 nan 0.000 0.498 23 E N 0.547 120.754 120.200 0.013 0.000 2.349 23 E HA 0.339 4.838 4.350 0.248 0.000 0.262 23 E C -0.493 176.055 176.600 -0.087 0.000 1.088 23 E CA -0.391 55.992 56.400 -0.029 0.000 0.899 23 E CB 0.792 30.462 29.700 -0.051 0.000 1.044 23 E HN 0.570 nan 8.360 nan 0.000 0.420 24 I N 1.741 122.203 120.570 -0.180 0.000 2.683 24 I HA -0.044 4.274 4.170 0.248 0.000 0.286 24 I C 1.399 177.445 176.117 -0.118 0.000 1.175 24 I CA 0.986 62.167 61.300 -0.199 0.000 1.429 24 I CB 0.076 37.967 38.000 -0.181 0.000 1.371 24 I HN 0.902 nan 8.210 nan 0.000 0.569 25 G N 5.054 113.806 108.800 -0.080 0.000 2.175 25 G HA2 -0.352 3.756 3.960 0.248 0.000 0.265 25 G HA3 -0.352 3.756 3.960 0.248 0.000 0.265 25 G C 0.922 175.643 174.900 -0.300 0.000 0.979 25 G CA 0.666 45.660 45.100 -0.178 0.000 0.663 25 G HN 0.692 nan 8.290 nan 0.000 0.533 26 M N -0.083 119.351 119.600 -0.276 0.000 2.254 26 M HA 0.168 4.797 4.480 0.248 0.000 0.265 26 M C 1.490 177.414 176.300 -0.627 0.000 1.066 26 M CA 1.902 56.989 55.300 -0.355 0.000 1.123 26 M CB 0.236 32.695 32.600 -0.235 0.000 1.388 26 M HN 0.326 nan 8.290 nan 0.000 0.425 27 S N 0.448 115.754 115.700 -0.657 0.000 2.112 27 S HA 0.336 4.954 4.470 0.248 0.000 0.151 27 S C -2.004 171.973 174.600 -1.038 0.000 1.723 27 S CA -1.360 56.218 58.200 -1.036 0.000 1.263 27 S CB 0.559 63.416 63.200 -0.573 0.000 1.194 27 S HN 0.211 nan 8.310 nan 0.000 0.419 28 P HA 0.081 nan 4.420 nan 0.000 0.237 28 P C 0.666 177.806 177.300 -0.267 0.000 1.178 28 P CA 0.175 62.967 63.100 -0.514 0.000 0.766 28 P CB -0.315 31.163 31.700 -0.370 0.000 0.876 29 W N -0.835 120.463 121.300 -0.003 0.000 3.139 29 W HA 0.381 5.159 4.660 0.198 0.000 0.260 29 W C 0.614 177.171 176.519 0.063 0.000 1.312 29 W CA -0.611 56.751 57.345 0.028 0.000 1.606 29 W CB -1.475 27.991 29.460 0.010 0.000 1.118 29 W HN -0.148 nan 8.180 nan 0.000 0.675 30 Q N 2.106 121.934 119.800 0.046 0.000 2.274 30 Q HA 0.265 4.753 4.340 0.248 0.000 0.280 30 Q C -0.699 175.450 176.000 0.249 0.000 1.047 30 Q CA 0.324 56.206 55.803 0.132 0.000 0.907 30 Q CB 0.773 29.485 28.738 -0.042 0.000 1.171 30 Q HN 0.117 nan 8.270 nan 0.000 0.381 31 V N 5.496 125.589 119.914 0.299 0.000 2.680 31 V HA 0.441 4.710 4.120 0.248 0.000 0.309 31 V C -0.365 175.954 176.094 0.375 0.000 1.052 31 V CA -0.883 61.597 62.300 0.300 0.000 0.908 31 V CB 1.874 33.840 31.823 0.237 0.000 1.001 31 V HN 0.910 nan 8.190 nan 0.000 0.431 32 M N 4.802 124.572 119.600 0.283 0.000 2.149 32 M HA 0.568 5.197 4.480 0.248 0.000 0.342 32 M C -1.403 174.994 176.300 0.161 0.000 1.068 32 M CA -0.794 54.626 55.300 0.200 0.000 0.991 32 M CB 1.251 33.758 32.600 -0.156 0.000 1.596 32 M HN 0.621 nan 8.290 nan 0.000 0.439 33 L N 6.264 127.592 121.223 0.175 0.000 2.290 33 L HA 0.508 4.997 4.340 0.248 0.000 0.284 33 L C -1.902 175.070 176.870 0.171 0.000 1.078 33 L CA 0.420 55.348 54.840 0.146 0.000 0.815 33 L CB 0.691 42.814 42.059 0.106 0.000 1.162 33 L HN 0.715 nan 8.230 nan 0.000 0.435 34 F N 5.170 125.108 119.950 -0.020 0.000 2.556 34 F HA 0.556 5.227 4.527 0.240 0.000 0.314 34 F C 0.138 175.916 175.800 -0.037 0.000 1.106 34 F CA -0.716 57.257 58.000 -0.045 0.000 0.911 34 F CB 1.228 40.185 39.000 -0.072 0.000 1.190 34 F HN 0.588 nan 8.300 nan 0.000 0.448 35 R N 2.009 122.191 120.500 -0.530 0.000 2.523 35 R HA 0.412 4.900 4.340 0.248 0.000 0.229 35 R C -0.438 175.668 176.300 -0.323 0.000 1.265 35 R CA -0.537 55.361 56.100 -0.338 0.000 1.081 35 R CB 1.232 31.340 30.300 -0.321 0.000 1.540 35 R HN 0.632 nan 8.270 nan 0.000 0.560 36 S N 1.505 117.171 115.700 -0.057 0.000 2.498 36 S HA 0.168 4.787 4.470 0.248 0.000 0.281 36 S C -1.921 172.639 174.600 -0.067 0.000 1.265 36 S CA -1.369 56.800 58.200 -0.052 0.000 1.071 36 S CB 0.231 63.414 63.200 -0.027 0.000 0.894 36 S HN 0.371 nan 8.310 nan 0.000 0.491 37 P HA 0.189 nan 4.420 nan 0.000 0.275 37 P C -0.805 176.417 177.300 -0.131 0.000 1.227 37 P CA -0.597 62.459 63.100 -0.074 0.000 0.781 37 P CB 0.379 32.043 31.700 -0.060 0.000 0.906 38 Q N 1.417 121.151 119.800 -0.110 0.000 2.300 38 Q HA 0.228 4.716 4.340 0.248 0.000 0.280 38 Q C -0.557 175.212 176.000 -0.383 0.000 1.033 38 Q CA 0.227 55.899 55.803 -0.217 0.000 0.903 38 Q CB 0.849 29.639 28.738 0.087 0.000 1.195 38 Q HN 0.426 nan 8.270 nan 0.000 0.386 39 E N 2.604 122.283 120.200 -0.869 0.000 2.347 39 E HA 0.202 4.701 4.350 0.248 0.000 0.285 39 E C -1.475 174.617 176.600 -0.847 0.000 0.925 39 E CA -0.800 55.230 56.400 -0.616 0.000 0.779 39 E CB 2.019 31.507 29.700 -0.353 0.000 1.233 39 E HN 0.710 nan 8.360 nan 0.000 0.414 40 L N 4.587 125.610 121.223 -0.333 0.000 2.462 40 L HA 0.133 4.622 4.340 0.248 0.000 0.272 40 L C 0.273 177.095 176.870 -0.080 0.000 1.166 40 L CA 0.244 55.037 54.840 -0.078 0.000 0.880 40 L CB 0.227 42.323 42.059 0.061 0.000 1.142 40 L HN 0.690 nan 8.230 nan 0.000 0.473 41 L N 4.637 125.834 121.223 -0.043 0.000 2.269 41 L HA 0.224 4.712 4.340 0.248 0.000 0.200 41 L C 0.430 177.327 176.870 0.045 0.000 1.069 41 L CA 0.161 54.991 54.840 -0.017 0.000 0.804 41 L CB 0.190 42.228 42.059 -0.033 0.000 0.987 41 L HN 0.626 nan 8.230 nan 0.000 0.468 42 c N -1.948 116.705 118.600 0.089 0.000 3.216 42 c HA 0.565 5.284 4.570 0.248 0.000 0.346 42 c C 0.293 174.496 174.090 0.189 0.000 1.384 42 c CA -1.086 55.311 56.329 0.113 0.000 1.208 42 c CB 0.900 43.436 42.510 0.044 0.000 1.483 42 c HN 0.425 nan 8.230 nan 0.000 0.453 43 G N 0.134 109.057 108.800 0.206 0.000 2.535 43 G HA2 0.891 4.999 3.960 0.248 0.000 0.303 43 G HA3 0.891 4.999 3.960 0.248 0.000 0.303 43 G C -0.572 174.451 174.900 0.204 0.000 1.237 43 G CA 0.439 45.694 45.100 0.257 0.000 0.986 43 G HN 1.770 nan 8.290 nan 0.000 0.494 44 A N -1.096 121.861 122.820 0.228 0.000 2.483 44 A HA 0.802 5.271 4.320 0.248 0.000 0.294 44 A C -0.519 177.210 177.584 0.240 0.000 1.077 44 A CA 0.151 52.316 52.037 0.213 0.000 0.633 44 A CB 0.876 19.996 19.000 0.199 0.000 1.318 44 A HN 2.120 nan 8.150 nan 0.000 0.455 45 S N -0.530 115.315 115.700 0.242 0.000 2.540 45 S HA 0.655 5.274 4.470 0.248 0.000 0.275 45 S C -1.191 173.565 174.600 0.260 0.000 1.123 45 S CA -0.560 57.802 58.200 0.269 0.000 0.907 45 S CB 1.394 64.744 63.200 0.249 0.000 1.081 45 S HN 1.782 nan 8.310 nan 0.000 0.476 46 L N 3.596 124.991 121.223 0.286 0.000 2.313 46 L HA 0.520 5.009 4.340 0.248 0.000 0.282 46 L C 0.629 177.634 176.870 0.224 0.000 1.092 46 L CA -0.202 54.795 54.840 0.262 0.000 0.831 46 L CB 0.380 42.595 42.059 0.261 0.000 1.159 46 L HN 0.872 nan 8.230 nan 0.000 0.442 47 I N 0.961 121.666 120.570 0.224 0.000 4.181 47 I HA 0.390 4.708 4.170 0.248 0.000 0.331 47 I C 0.414 176.643 176.117 0.187 0.000 1.312 47 I CA 0.308 61.709 61.300 0.168 0.000 1.146 47 I CB 0.149 38.242 38.000 0.156 0.000 1.074 47 I HN 0.604 nan 8.210 nan 0.000 0.402 48 S N 0.521 116.387 115.700 0.276 0.000 2.800 48 S HA 0.214 4.832 4.470 0.248 0.000 0.293 48 S C -0.071 174.789 174.600 0.432 0.000 1.209 48 S CA 0.079 58.480 58.200 0.335 0.000 0.884 48 S CB 0.776 64.185 63.200 0.349 0.000 1.244 48 S HN 0.250 nan 8.310 nan 0.000 0.540 49 D N 0.191 120.831 120.400 0.399 0.000 2.371 49 D HA -0.025 4.764 4.640 0.248 0.000 0.221 49 D C 1.261 177.618 176.300 0.095 0.000 0.986 49 D CA 0.907 55.013 54.000 0.177 0.000 0.899 49 D CB -0.248 40.437 40.800 -0.192 0.000 0.902 49 D HN 0.692 nan 8.370 nan 0.000 0.530 50 R N -2.051 118.515 120.500 0.110 0.000 2.539 50 R HA 0.198 4.686 4.340 0.248 0.000 0.342 50 R C -0.783 175.374 176.300 -0.238 0.000 0.941 50 R CA -0.578 55.467 56.100 -0.092 0.000 1.146 50 R CB -0.390 29.798 30.300 -0.186 0.000 1.541 50 R HN 0.039 nan 8.270 nan 0.000 0.525 51 W N 1.282 122.667 121.300 0.141 0.000 2.656 51 W HA 0.588 5.389 4.660 0.235 0.000 0.327 51 W C -0.692 175.916 176.519 0.147 0.000 1.041 51 W CA -0.822 56.606 57.345 0.140 0.000 1.229 51 W CB 2.281 31.811 29.460 0.116 0.000 1.397 51 W HN -0.306 nan 8.180 nan 0.000 0.479 52 V N 4.757 124.913 119.914 0.403 0.000 2.604 52 V HA 0.435 4.703 4.120 0.248 0.000 0.305 52 V C -0.850 175.438 176.094 0.323 0.000 1.043 52 V CA -1.043 61.441 62.300 0.307 0.000 0.888 52 V CB 1.616 33.577 31.823 0.230 0.000 0.995 52 V HN 0.341 nan 8.190 nan 0.000 0.429 53 L N 4.017 125.406 121.223 0.277 0.000 2.322 53 L HA 0.889 5.377 4.340 0.248 0.000 0.279 53 L C 0.025 177.032 176.870 0.228 0.000 1.036 53 L CA 0.873 55.873 54.840 0.266 0.000 0.807 53 L CB 1.935 44.139 42.059 0.241 0.000 1.226 53 L HN 0.873 nan 8.230 nan 0.000 0.433 54 T N 2.544 117.223 114.554 0.207 0.000 2.671 54 T HA 0.795 5.293 4.350 0.248 0.000 0.300 54 T C -1.289 173.470 174.700 0.099 0.000 1.238 54 T CA -0.067 62.120 62.100 0.145 0.000 1.020 54 T CB 1.139 70.075 68.868 0.114 0.000 1.503 54 T HN 0.867 nan 8.240 nan 0.000 0.497 55 A N 0.741 123.573 122.820 0.019 0.000 2.354 55 A HA 0.690 5.158 4.320 0.248 0.000 0.269 55 A C 1.575 179.066 177.584 -0.154 0.000 1.109 55 A CA 0.313 52.323 52.037 -0.046 0.000 0.800 55 A CB 0.069 19.008 19.000 -0.102 0.000 1.045 55 A HN 1.239 nan 8.150 nan 0.000 0.489 56 A N 1.133 123.800 122.820 -0.255 0.000 1.940 56 A HA -0.182 4.286 4.320 0.248 0.000 0.219 56 A C 1.807 179.143 177.584 -0.413 0.000 1.176 56 A CA 1.858 53.584 52.037 -0.519 0.000 0.631 56 A CB -0.975 17.280 19.000 -1.242 0.000 0.814 56 A HN 1.106 nan 8.150 nan 0.000 0.446 57 H N -1.937 116.997 119.070 -0.225 0.000 2.546 57 H HA -0.031 4.675 4.556 0.251 0.000 0.277 57 H C 1.637 176.986 175.328 0.034 0.000 1.004 57 H CA 1.260 57.333 56.048 0.043 0.000 1.231 57 H CB -0.649 29.228 29.762 0.192 0.000 1.382 57 H HN 0.414 nan 8.280 nan 0.000 0.580 58 c N 1.297 119.659 118.600 -0.397 0.000 2.456 58 c HA 0.213 4.931 4.570 0.248 0.000 0.279 58 c C 1.400 175.441 174.090 -0.083 0.000 1.427 58 c CA -0.101 56.089 56.329 -0.233 0.000 1.778 58 c CB -0.835 41.553 42.510 -0.202 0.000 1.842 58 c HN 0.354 nan 8.230 nan 0.000 0.531 59 L N 0.021 121.202 121.223 -0.069 0.000 2.304 59 L HA 0.433 4.922 4.340 0.248 0.000 0.268 59 L C 0.787 177.643 176.870 -0.024 0.000 1.010 59 L CA -0.281 54.539 54.840 -0.034 0.000 0.813 59 L CB 1.163 43.209 42.059 -0.023 0.000 1.315 59 L HN 0.087 nan 8.230 nan 0.000 0.445 60 T N -3.269 111.266 114.554 -0.031 0.000 2.810 60 T HA 0.184 4.682 4.350 0.248 0.000 0.277 60 T C 0.809 175.488 174.700 -0.035 0.000 0.973 60 T CA -0.503 61.576 62.100 -0.034 0.000 0.949 60 T CB 1.092 69.940 68.868 -0.033 0.000 1.075 60 T HN 0.545 nan 8.240 nan 0.000 0.537 61 E N 0.797 120.970 120.200 -0.045 0.000 2.058 61 E HA -0.118 4.380 4.350 0.248 0.000 0.194 61 E C 2.090 178.671 176.600 -0.033 0.000 0.997 61 E CA 1.396 57.769 56.400 -0.045 0.000 0.801 61 E CB -0.382 29.280 29.700 -0.064 0.000 0.746 61 E HN 0.583 nan 8.360 nan 0.000 0.450 62 N N 0.909 119.589 118.700 -0.033 0.000 2.519 62 N HA -0.136 4.752 4.740 0.248 0.000 0.186 62 N C 0.577 176.074 175.510 -0.022 0.000 1.062 62 N CA 1.040 54.074 53.050 -0.027 0.000 0.910 62 N CB -0.187 38.284 38.487 -0.027 0.000 0.958 62 N HN 0.252 nan 8.380 nan 0.000 0.445 63 D N -0.201 120.186 120.400 -0.023 0.000 2.347 63 D HA 0.165 4.953 4.640 0.248 0.000 0.215 63 D C 0.081 176.370 176.300 -0.017 0.000 0.976 63 D CA 0.551 54.537 54.000 -0.023 0.000 0.884 63 D CB 0.385 41.168 40.800 -0.028 0.000 0.915 63 D HN 0.171 nan 8.370 nan 0.000 0.526 64 L N -0.440 120.780 121.223 -0.005 0.000 2.479 64 L HA 0.515 5.004 4.340 0.248 0.000 0.255 64 L C -1.006 175.884 176.870 0.034 0.000 1.026 64 L CA -0.994 53.855 54.840 0.015 0.000 0.842 64 L CB 1.961 44.029 42.059 0.015 0.000 1.444 64 L HN -0.255 nan 8.230 nan 0.000 0.409 65 L N 1.091 122.358 121.223 0.073 0.000 2.301 65 L HA 0.798 5.286 4.340 0.248 0.000 0.264 65 L C -0.688 176.236 176.870 0.090 0.000 1.016 65 L CA -1.110 53.773 54.840 0.072 0.000 0.821 65 L CB 2.423 44.533 42.059 0.084 0.000 1.346 65 L HN 0.390 nan 8.230 nan 0.000 0.429 66 V N -1.024 118.929 119.914 0.065 0.000 2.628 66 V HA 0.656 4.925 4.120 0.248 0.000 0.306 66 V C -0.619 175.503 176.094 0.046 0.000 1.045 66 V CA -0.768 61.579 62.300 0.079 0.000 0.905 66 V CB 1.782 33.661 31.823 0.094 0.000 0.997 66 V HN 0.697 nan 8.190 nan 0.000 0.436 67 R N 4.072 124.594 120.500 0.037 0.000 2.393 67 R HA 0.706 5.194 4.340 0.248 0.000 0.315 67 R C -1.285 175.050 176.300 0.058 0.000 0.952 67 R CA -0.481 55.613 56.100 -0.010 0.000 0.842 67 R CB 2.024 32.242 30.300 -0.137 0.000 1.163 67 R HN 0.791 nan 8.270 nan 0.000 0.450 68 I N 0.092 120.709 120.570 0.079 0.000 2.530 68 I HA 0.359 4.677 4.170 0.248 0.000 0.297 68 I C 1.031 177.221 176.117 0.122 0.000 1.011 68 I CA -0.432 60.946 61.300 0.131 0.000 1.107 68 I CB 2.126 40.213 38.000 0.144 0.000 1.285 68 I HN 0.855 nan 8.210 nan 0.000 0.436 69 G N 3.249 112.140 108.800 0.151 0.000 2.147 69 G HA2 -0.227 3.882 3.960 0.248 0.000 0.244 69 G HA3 -0.227 3.882 3.960 0.248 0.000 0.244 69 G C 0.080 175.046 174.900 0.111 0.000 1.005 69 G CA -0.257 44.930 45.100 0.145 0.000 0.713 69 G HN 0.585 nan 8.290 nan 0.000 0.515 70 K N -1.381 119.127 120.400 0.180 0.000 2.098 70 K HA 0.598 5.066 4.320 0.248 0.000 0.257 70 K C 0.766 177.602 176.600 0.393 0.000 0.999 70 K CA -0.242 56.166 56.287 0.203 0.000 0.924 70 K CB 1.134 33.684 32.500 0.082 0.000 1.028 70 K HN 0.359 nan 8.250 nan 0.000 0.466 71 H N -0.505 118.699 119.070 0.222 0.000 1.920 71 H HA 0.113 4.816 4.556 0.246 0.000 0.186 71 H C 0.037 175.568 175.328 0.337 0.000 0.924 71 H CA 0.158 56.358 56.048 0.253 0.000 1.039 71 H CB 0.250 30.067 29.762 0.091 0.000 1.126 71 H HN 0.469 nan 8.280 nan 0.000 0.379 72 S N 1.064 116.854 115.700 0.148 0.000 2.537 72 S HA 0.004 4.622 4.470 0.248 0.000 0.286 72 S C 1.498 176.065 174.600 -0.054 0.000 1.299 72 S CA 0.024 58.252 58.200 0.047 0.000 1.067 72 S CB 0.513 63.731 63.200 0.029 0.000 0.864 72 S HN 0.542 nan 8.310 nan 0.000 0.494 73 R N 2.284 122.733 120.500 -0.084 0.000 2.081 73 R HA -0.089 4.400 4.340 0.248 0.000 0.235 73 R C 1.920 178.048 176.300 -0.287 0.000 1.131 73 R CA 2.185 58.054 56.100 -0.386 0.000 0.960 73 R CB -0.469 29.765 30.300 -0.111 0.000 0.856 73 R HN 0.865 nan 8.270 nan 0.000 0.436 74 T N -2.760 111.717 114.554 -0.129 0.000 2.978 74 T HA 0.259 4.757 4.350 0.248 0.000 0.248 74 T C 0.737 175.396 174.700 -0.067 0.000 1.018 74 T CA -0.504 61.548 62.100 -0.080 0.000 1.026 74 T CB 0.155 69.011 68.868 -0.020 0.000 1.032 74 T HN 0.036 nan 8.240 nan 0.000 0.485 75 R N 0.902 121.371 120.500 -0.052 0.000 2.643 75 R HA 0.360 4.849 4.340 0.248 0.000 0.270 75 R C -0.152 176.143 176.300 -0.007 0.000 1.061 75 R CA -0.379 55.706 56.100 -0.023 0.000 1.107 75 R CB 0.592 30.878 30.300 -0.023 0.000 0.999 75 R HN 0.491 nan 8.270 nan 0.000 0.460 76 Y N 2.115 122.342 120.300 -0.120 0.000 2.421 76 Y HA 0.312 5.009 4.550 0.245 0.000 0.366 76 Y C 0.074 175.908 175.900 -0.110 0.000 1.360 76 Y CA -0.770 57.249 58.100 -0.135 0.000 1.663 76 Y CB 0.925 39.313 38.460 -0.120 0.000 1.677 76 Y HN 0.597 nan 8.280 nan 0.000 0.584 77 R N 1.065 121.043 120.500 -0.870 0.000 2.725 77 R HA 0.242 4.730 4.340 0.248 0.000 0.254 77 R C -1.082 175.007 176.300 -0.353 0.000 1.076 77 R CA -0.461 55.177 56.100 -0.771 0.000 0.940 77 R CB 0.569 30.431 30.300 -0.729 0.000 1.260 77 R HN 0.844 nan 8.270 nan 0.000 0.466 78 N N 0.221 118.790 118.700 -0.218 0.000 2.936 78 N HA -0.189 4.699 4.740 0.248 0.000 0.236 78 N C 0.280 175.715 175.510 -0.126 0.000 0.930 78 N CA 2.011 54.990 53.050 -0.119 0.000 0.966 78 N CB -1.163 37.266 38.487 -0.096 0.000 1.090 78 N HN 0.722 nan 8.380 nan 0.000 0.592 79 I N 0.473 120.913 120.570 -0.217 0.000 3.534 79 I HA 0.017 4.336 4.170 0.248 0.000 0.251 79 I C 1.068 177.072 176.117 -0.187 0.000 1.136 79 I CA -0.126 60.973 61.300 -0.334 0.000 1.475 79 I CB 0.031 37.669 38.000 -0.603 0.000 1.526 79 I HN 0.102 nan 8.210 nan 0.000 0.454 80 E N 2.763 122.870 120.200 -0.154 0.000 2.392 80 E HA 0.293 4.791 4.350 0.248 0.000 0.259 80 E C -0.911 175.702 176.600 0.022 0.000 1.108 80 E CA -0.380 55.996 56.400 -0.039 0.000 0.916 80 E CB 0.895 30.579 29.700 -0.026 0.000 0.989 80 E HN -0.044 nan 8.360 nan 0.000 0.432 81 K N 1.862 122.293 120.400 0.052 0.000 2.378 81 K HA 0.488 4.957 4.320 0.248 0.000 0.252 81 K C -1.123 175.505 176.600 0.046 0.000 0.931 81 K CA -0.503 55.820 56.287 0.060 0.000 0.794 81 K CB 1.801 34.343 32.500 0.071 0.000 1.181 81 K HN 0.488 nan 8.250 nan 0.000 0.425 82 I N 1.316 121.903 120.570 0.030 0.000 2.433 82 I HA 0.419 4.738 4.170 0.248 0.000 0.292 82 I C -0.574 175.544 176.117 0.001 0.000 1.001 82 I CA -0.250 61.049 61.300 -0.002 0.000 1.119 82 I CB 2.101 40.073 38.000 -0.047 0.000 1.289 82 I HN 0.404 nan 8.210 nan 0.000 0.438 83 S N 6.122 121.826 115.700 0.007 0.000 2.542 83 S HA 0.653 5.272 4.470 0.248 0.000 0.293 83 S C -0.496 174.102 174.600 -0.003 0.000 1.089 83 S CA -0.893 57.308 58.200 0.001 0.000 0.961 83 S CB 1.897 65.103 63.200 0.011 0.000 1.062 83 S HN 0.349 nan 8.310 nan 0.000 0.483 84 M N 2.096 121.685 119.600 -0.018 0.000 2.359 84 M HA 0.478 5.106 4.480 0.248 0.000 0.322 84 M C -0.612 175.669 176.300 -0.032 0.000 1.166 84 M CA -0.379 54.908 55.300 -0.022 0.000 1.067 84 M CB 0.188 32.770 32.600 -0.032 0.000 1.523 84 M HN 0.504 nan 8.290 nan 0.000 0.467 85 L N 1.009 122.214 121.223 -0.031 0.000 2.312 85 L HA 0.261 4.750 4.340 0.248 0.000 0.281 85 L C 1.295 178.123 176.870 -0.070 0.000 1.070 85 L CA -0.138 54.675 54.840 -0.045 0.000 0.805 85 L CB 1.144 43.188 42.059 -0.024 0.000 1.174 85 L HN 0.806 nan 8.230 nan 0.000 0.434 86 E N 1.752 121.891 120.200 -0.100 0.000 2.127 86 E HA 0.003 4.502 4.350 0.248 0.000 0.191 86 E C -0.023 176.510 176.600 -0.111 0.000 0.964 86 E CA 0.642 56.974 56.400 -0.113 0.000 0.832 86 E CB 0.668 30.274 29.700 -0.157 0.000 0.790 86 E HN 0.420 nan 8.360 nan 0.000 0.465 87 K N -0.203 120.122 120.400 -0.124 0.000 2.546 87 K HA 0.423 4.891 4.320 0.248 0.000 0.264 87 K C -1.832 174.603 176.600 -0.275 0.000 0.937 87 K CA -0.396 55.751 56.287 -0.233 0.000 0.833 87 K CB 1.449 33.772 32.500 -0.295 0.000 1.378 87 K HN -0.046 nan 8.250 nan 0.000 0.432 88 I N 3.766 124.119 120.570 -0.361 0.000 2.412 88 I HA 0.400 4.718 4.170 0.248 0.000 0.296 88 I C -1.056 174.831 176.117 -0.383 0.000 0.987 88 I CA -0.824 60.360 61.300 -0.193 0.000 1.180 88 I CB 1.131 39.093 38.000 -0.064 0.000 1.340 88 I HN 0.542 nan 8.210 nan 0.000 0.455 89 Y N 6.297 126.759 120.300 0.271 0.000 2.326 89 Y HA 0.552 5.247 4.550 0.242 0.000 0.329 89 Y C -0.274 175.907 175.900 0.467 0.000 0.973 89 Y CA -0.632 57.675 58.100 0.345 0.000 1.162 89 Y CB 1.232 39.882 38.460 0.317 0.000 1.147 89 Y HN 0.297 nan 8.280 nan 0.000 0.456 90 I N 3.155 124.004 120.570 0.465 0.000 2.392 90 I HA 0.188 4.507 4.170 0.248 0.000 0.295 90 I C 0.310 176.561 176.117 0.224 0.000 0.985 90 I CA -0.933 60.537 61.300 0.283 0.000 1.221 90 I CB 0.855 38.953 38.000 0.163 0.000 1.366 90 I HN 0.609 nan 8.210 nan 0.000 0.467 91 H N 8.292 127.144 119.070 -0.363 0.000 3.125 91 H HA 0.012 4.715 4.556 0.245 0.000 0.310 91 H C -1.634 173.620 175.328 -0.123 0.000 0.980 91 H CA -0.833 54.779 56.048 -0.726 0.000 1.422 91 H CB 1.212 30.419 29.762 -0.925 0.000 1.432 91 H HN 0.364 nan 8.280 nan 0.000 0.577 92 P HA -0.049 nan 4.420 nan 0.000 0.230 92 P C 0.493 177.919 177.300 0.211 0.000 1.158 92 P CA 1.011 64.190 63.100 0.133 0.000 0.769 92 P CB 0.296 32.045 31.700 0.082 0.000 0.807 93 R N -1.531 119.201 120.500 0.387 0.000 2.546 93 R HA 0.133 4.621 4.340 0.248 0.000 0.320 93 R C 0.164 176.523 176.300 0.099 0.000 1.021 93 R CA -0.690 55.532 56.100 0.204 0.000 1.088 93 R CB -0.296 30.105 30.300 0.168 0.000 1.278 93 R HN 0.108 nan 8.270 nan 0.000 0.557 94 Y N 2.134 122.464 120.300 0.049 0.000 2.729 94 Y HA -0.038 4.667 4.550 0.258 0.000 0.331 94 Y C 0.039 175.959 175.900 0.034 0.000 1.208 94 Y CA -0.560 57.546 58.100 0.011 0.000 1.521 94 Y CB 0.145 38.658 38.460 0.089 0.000 1.233 94 Y HN -0.092 nan 8.280 nan 0.000 0.539 95 N N 8.588 127.087 118.700 -0.335 0.000 3.105 95 N HA 0.030 4.919 4.740 0.248 0.000 0.256 95 N C -0.345 174.801 175.510 -0.607 0.000 1.174 95 N CA -0.616 52.148 53.050 -0.477 0.000 1.030 95 N CB -0.282 38.031 38.487 -0.290 0.000 1.305 95 N HN 0.803 nan 8.380 nan 0.000 0.509 96 W N 3.221 124.003 121.300 -0.862 0.000 2.264 96 W HA 0.147 4.953 4.660 0.243 0.000 0.445 96 W C 0.867 177.199 176.519 -0.313 0.000 0.720 96 W CA -0.607 56.373 57.345 -0.608 0.000 2.352 96 W CB -1.015 28.118 29.460 -0.544 0.000 0.851 96 W HN 0.515 nan 8.180 nan 0.000 0.582 97 E N 3.398 123.392 120.200 -0.343 0.000 2.517 97 E HA -0.400 4.099 4.350 0.248 0.000 0.251 97 E C 1.304 177.713 176.600 -0.319 0.000 0.990 97 E CA 3.487 59.714 56.400 -0.289 0.000 1.133 97 E CB -0.459 29.081 29.700 -0.267 0.000 1.088 97 E HN 0.400 nan 8.360 nan 0.000 0.516 98 N N -0.534 117.965 118.700 -0.334 0.000 2.194 98 N HA 0.067 4.956 4.740 0.248 0.000 0.231 98 N C -0.022 175.236 175.510 -0.420 0.000 1.247 98 N CA 0.301 53.079 53.050 -0.454 0.000 0.884 98 N CB 0.825 39.090 38.487 -0.371 0.000 1.146 98 N HN 0.344 nan 8.380 nan 0.000 0.516 99 L N 0.373 121.450 121.223 -0.244 0.000 4.089 99 L HA -0.193 4.296 4.340 0.248 0.000 0.408 99 L C -0.532 176.395 176.870 0.095 0.000 1.184 99 L CA 0.185 55.017 54.840 -0.014 0.000 0.947 99 L CB -2.390 39.640 42.059 -0.048 0.000 2.066 99 L HN 0.365 nan 8.230 nan 0.000 0.851 100 D N 1.422 121.817 120.400 -0.009 0.000 2.488 100 D HA 0.179 4.968 4.640 0.248 0.000 0.238 100 D C 0.916 177.246 176.300 0.051 0.000 1.138 100 D CA 0.531 54.542 54.000 0.018 0.000 0.873 100 D CB 0.345 41.112 40.800 -0.055 0.000 1.183 100 D HN 0.292 nan 8.370 nan 0.000 0.458 101 R N 1.686 122.191 120.500 0.008 0.000 3.336 101 R HA -0.212 4.277 4.340 0.248 0.000 0.260 101 R C -0.695 175.613 176.300 0.014 0.000 1.032 101 R CA 0.424 56.452 56.100 -0.120 0.000 0.693 101 R CB -1.757 28.260 30.300 -0.471 0.000 1.134 101 R HN 0.415 nan 8.270 nan 0.000 0.433 102 D N 1.423 121.897 120.400 0.123 0.000 2.545 102 D HA 0.314 5.102 4.640 0.248 0.000 0.227 102 D C -0.182 176.115 176.300 -0.005 0.000 1.150 102 D CA 0.232 54.291 54.000 0.099 0.000 1.046 102 D CB 0.099 41.063 40.800 0.273 0.000 1.098 102 D HN 0.398 nan 8.370 nan 0.000 0.502 103 I N 1.022 121.517 120.570 -0.124 0.000 2.752 103 I HA 0.645 4.964 4.170 0.248 0.000 0.295 103 I C -1.728 174.359 176.117 -0.050 0.000 1.219 103 I CA -0.611 60.671 61.300 -0.030 0.000 1.030 103 I CB 1.721 39.737 38.000 0.025 0.000 1.259 103 I HN 0.256 nan 8.210 nan 0.000 0.423 104 A N 7.107 130.026 122.820 0.165 0.000 2.572 104 A HA 0.815 5.284 4.320 0.248 0.000 0.295 104 A C -2.083 175.786 177.584 0.475 0.000 1.072 104 A CA -0.525 51.715 52.037 0.338 0.000 0.691 104 A CB 1.795 20.893 19.000 0.164 0.000 1.291 104 A HN 0.628 nan 8.150 nan 0.000 0.404 105 L N 1.214 122.800 121.223 0.605 0.000 2.334 105 L HA 0.686 5.175 4.340 0.248 0.000 0.276 105 L C -0.478 176.731 176.870 0.564 0.000 1.014 105 L CA -0.314 54.845 54.840 0.532 0.000 0.815 105 L CB 1.968 44.266 42.059 0.399 0.000 1.268 105 L HN 0.762 nan 8.230 nan 0.000 0.428 106 M N 3.332 123.227 119.600 0.491 0.000 2.259 106 M HA 0.385 5.013 4.480 0.248 0.000 0.304 106 M C -0.775 175.641 176.300 0.193 0.000 1.019 106 M CA -0.498 54.992 55.300 0.317 0.000 0.922 106 M CB 2.268 34.980 32.600 0.186 0.000 1.600 106 M HN 0.331 nan 8.290 nan 0.000 0.433 107 K N 3.810 124.191 120.400 -0.032 0.000 2.227 107 K HA 0.549 5.018 4.320 0.248 0.000 0.280 107 K C -1.030 175.401 176.600 -0.282 0.000 1.041 107 K CA -0.445 55.534 56.287 -0.513 0.000 0.905 107 K CB 0.881 32.975 32.500 -0.677 0.000 1.068 107 K HN 0.705 nan 8.250 nan 0.000 0.470 108 L N 4.726 125.782 121.223 -0.279 0.000 2.439 108 L HA 0.099 4.587 4.340 0.248 0.000 0.269 108 L C 1.570 178.332 176.870 -0.180 0.000 1.179 108 L CA -0.161 54.584 54.840 -0.159 0.000 0.828 108 L CB 0.701 42.697 42.059 -0.104 0.000 1.106 108 L HN 0.744 nan 8.230 nan 0.000 0.467 109 K N 1.360 121.686 120.400 -0.123 0.000 2.097 109 K HA -0.040 4.428 4.320 0.248 0.000 0.206 109 K C 0.042 176.572 176.600 -0.117 0.000 1.049 109 K CA 1.360 57.576 56.287 -0.119 0.000 0.933 109 K CB 0.140 32.590 32.500 -0.083 0.000 0.717 109 K HN 0.493 nan 8.250 nan 0.000 0.442 110 K N 0.405 120.746 120.400 -0.099 0.000 2.464 110 K HA 0.285 4.753 4.320 0.248 0.000 0.253 110 K C -2.755 173.793 176.600 -0.086 0.000 0.933 110 K CA -2.082 54.152 56.287 -0.089 0.000 0.801 110 K CB 2.157 34.618 32.500 -0.065 0.000 1.271 110 K HN -0.187 nan 8.250 nan 0.000 0.430 111 P HA -0.099 nan 4.420 nan 0.000 0.265 111 P C -0.513 176.736 177.300 -0.084 0.000 1.187 111 P CA -0.200 62.846 63.100 -0.090 0.000 0.766 111 P CB 0.568 32.206 31.700 -0.103 0.000 0.820 112 V N 2.688 122.560 119.914 -0.069 0.000 2.567 112 V HA 0.523 4.792 4.120 0.248 0.000 0.289 112 V C 0.104 176.104 176.094 -0.157 0.000 1.049 112 V CA -0.672 61.605 62.300 -0.039 0.000 0.969 112 V CB 1.127 32.994 31.823 0.073 0.000 0.995 112 V HN 0.747 nan 8.190 nan 0.000 0.471 113 A N 6.247 129.012 122.820 -0.092 0.000 2.401 113 A HA 0.631 5.100 4.320 0.248 0.000 0.259 113 A C -0.487 177.137 177.584 0.067 0.000 1.103 113 A CA -0.263 51.702 52.037 -0.121 0.000 0.789 113 A CB -0.039 18.939 19.000 -0.036 0.000 1.035 113 A HN 0.669 nan 8.150 nan 0.000 0.491 114 F N 1.388 121.367 119.950 0.048 0.000 2.380 114 F HA 0.569 5.247 4.527 0.252 0.000 0.325 114 F C 1.234 177.084 175.800 0.084 0.000 1.136 114 F CA -0.252 57.788 58.000 0.066 0.000 1.171 114 F CB 1.220 40.246 39.000 0.044 0.000 1.230 114 F HN 0.758 nan 8.300 nan 0.000 0.554 115 S N -0.643 115.239 115.700 0.303 0.000 2.790 115 S HA 0.332 4.950 4.470 0.248 0.000 0.292 115 S C 0.073 174.695 174.600 0.037 0.000 1.197 115 S CA -0.775 57.525 58.200 0.165 0.000 0.851 115 S CB 1.218 64.543 63.200 0.207 0.000 1.217 115 S HN 0.348 nan 8.310 nan 0.000 0.526 116 D N 0.103 120.398 120.400 -0.174 0.000 2.221 116 D HA -0.022 4.767 4.640 0.248 0.000 0.204 116 D C 0.887 176.877 176.300 -0.516 0.000 0.982 116 D CA 1.678 55.413 54.000 -0.441 0.000 0.857 116 D CB -0.327 40.029 40.800 -0.742 0.000 0.934 116 D HN 0.620 nan 8.370 nan 0.000 0.475 117 Y N -0.736 119.557 120.300 -0.011 0.000 2.458 117 Y HA 0.355 5.050 4.550 0.243 0.000 0.254 117 Y C 0.749 176.640 175.900 -0.015 0.000 1.120 117 Y CA -0.147 57.932 58.100 -0.036 0.000 1.282 117 Y CB 0.768 39.220 38.460 -0.014 0.000 1.109 117 Y HN -0.188 nan 8.280 nan 0.000 0.526 118 I N 0.313 120.984 120.570 0.167 0.000 2.468 118 I HA 0.354 4.673 4.170 0.248 0.000 0.285 118 I C -1.335 174.858 176.117 0.128 0.000 1.039 118 I CA -0.538 60.869 61.300 0.178 0.000 1.074 118 I CB 1.721 39.878 38.000 0.262 0.000 1.228 118 I HN 0.047 nan 8.210 nan 0.000 0.436 119 H N 7.022 126.031 119.070 -0.102 0.000 3.140 119 H HA 0.361 5.062 4.556 0.242 0.000 0.336 119 H C -2.952 172.331 175.328 -0.075 0.000 1.142 119 H CA -0.825 55.034 56.048 -0.315 0.000 1.308 119 H CB 3.001 32.660 29.762 -0.172 0.000 1.970 119 H HN 0.217 nan 8.280 nan 0.000 0.521 120 P HA 0.122 nan 4.420 nan 0.000 0.277 120 P C -0.578 176.796 177.300 0.124 0.000 1.240 120 P CA -0.367 62.715 63.100 -0.029 0.000 0.798 120 P CB 1.804 33.406 31.700 -0.163 0.000 0.979 121 V N 2.174 122.059 119.914 -0.050 0.000 2.997 121 V HA 0.234 4.503 4.120 0.248 0.000 0.311 121 V C -0.082 175.835 176.094 -0.294 0.000 1.066 121 V CA -0.385 61.597 62.300 -0.530 0.000 1.039 121 V CB 1.210 32.450 31.823 -0.971 0.000 1.081 121 V HN 0.687 nan 8.190 nan 0.000 0.467 122 C N 5.058 124.129 119.300 -0.382 0.000 2.466 122 C HA 0.513 5.121 4.460 0.248 0.000 0.379 122 C C 0.161 175.117 174.990 -0.056 0.000 1.251 122 C CA -0.884 57.973 59.018 -0.268 0.000 2.263 122 C CB 0.071 27.414 27.740 -0.663 0.000 2.511 122 C HN 0.705 nan 8.230 nan 0.000 0.573 123 L N 4.418 125.699 121.223 0.096 0.000 2.343 123 L HA 0.427 4.916 4.340 0.248 0.000 0.275 123 L C -1.924 175.170 176.870 0.373 0.000 1.056 123 L CA -1.398 53.572 54.840 0.217 0.000 0.804 123 L CB 0.941 43.096 42.059 0.161 0.000 1.203 123 L HN 0.428 nan 8.230 nan 0.000 0.440 124 P HA 0.088 nan 4.420 nan 0.000 0.275 124 P C -1.268 176.132 177.300 0.166 0.000 1.228 124 P CA -0.443 62.749 63.100 0.155 0.000 0.786 124 P CB 0.745 32.433 31.700 -0.020 0.000 0.927 125 D N 1.968 122.378 120.400 0.017 0.000 2.383 125 D HA 0.070 4.859 4.640 0.248 0.000 0.248 125 D C 1.112 177.271 176.300 -0.234 0.000 1.170 125 D CA -0.650 53.372 54.000 0.037 0.000 0.977 125 D CB 1.394 42.198 40.800 0.006 0.000 1.120 125 D HN 0.329 nan 8.370 nan 0.000 0.481 126 R N -0.001 120.377 120.500 -0.204 0.000 2.091 126 R HA -0.243 4.245 4.340 0.248 0.000 0.238 126 R C 1.956 177.955 176.300 -0.502 0.000 1.136 126 R CA 2.029 57.751 56.100 -0.630 0.000 0.959 126 R CB -0.155 30.081 30.300 -0.108 0.000 0.856 126 R HN 0.570 nan 8.270 nan 0.000 0.437 127 E N 0.286 120.319 120.200 -0.278 0.000 2.072 127 E HA -0.064 4.434 4.350 0.248 0.000 0.191 127 E C -0.183 176.256 176.600 -0.267 0.000 0.985 127 E CA 1.292 57.560 56.400 -0.220 0.000 0.801 127 E CB -0.169 29.447 29.700 -0.141 0.000 0.750 127 E HN 0.138 nan 8.360 nan 0.000 0.452 128 T N 2.025 116.385 114.554 -0.324 0.000 2.793 128 T HA 0.188 4.687 4.350 0.248 0.000 0.289 128 T C 0.693 175.162 174.700 -0.384 0.000 0.956 128 T CA 0.900 62.756 62.100 -0.407 0.000 1.177 128 T CB 0.163 68.625 68.868 -0.677 0.000 0.897 128 T HN 0.370 nan 8.240 nan 0.000 0.533 129 L N 1.035 122.232 121.223 -0.042 0.000 2.299 129 L HA -0.113 4.375 4.340 0.248 0.000 0.474 129 L C 0.373 177.280 176.870 0.061 0.000 0.727 129 L CA 0.042 54.921 54.840 0.064 0.000 2.891 129 L CB -0.983 41.027 42.059 -0.082 0.000 0.888 129 L HN 0.422 nan 8.230 nan 0.000 0.680 130 L N 3.206 124.353 121.223 -0.128 0.000 2.391 130 L HA 0.305 4.794 4.340 0.248 0.000 0.249 130 L C 0.267 176.972 176.870 -0.275 0.000 1.308 130 L CA 1.219 55.897 54.840 -0.271 0.000 1.209 130 L CB -0.241 41.600 42.059 -0.363 0.000 1.401 130 L HN 0.114 nan 8.230 nan 0.000 0.416 131 Q N 1.612 121.213 119.800 -0.332 0.000 2.372 131 Q HA 0.565 5.054 4.340 0.248 0.000 0.273 131 Q C -0.310 175.377 176.000 -0.522 0.000 1.078 131 Q CA -0.770 54.725 55.803 -0.513 0.000 0.806 131 Q CB 2.116 30.336 28.738 -0.863 0.000 1.332 131 Q HN 0.442 nan 8.270 nan 0.000 0.435 132 A N 0.411 123.003 122.820 -0.379 0.000 2.565 132 A HA 0.395 4.864 4.320 0.248 0.000 0.237 132 A C 1.248 178.661 177.584 -0.285 0.000 1.053 132 A CA 1.385 53.254 52.037 -0.280 0.000 0.755 132 A CB -0.543 18.332 19.000 -0.209 0.000 0.980 132 A HN 1.119 nan 8.150 nan 0.000 0.506 133 G N 0.577 109.282 108.800 -0.160 0.000 2.225 133 G HA2 -0.239 3.869 3.960 0.248 0.000 0.254 133 G HA3 -0.239 3.869 3.960 0.248 0.000 0.254 133 G C 0.134 175.084 174.900 0.082 0.000 0.988 133 G CA 0.530 45.598 45.100 -0.053 0.000 0.625 133 G HN 0.789 nan 8.290 nan 0.000 0.527 134 Y N 1.188 121.451 120.300 -0.061 0.000 2.326 134 Y HA 0.598 5.294 4.550 0.243 0.000 0.333 134 Y C 1.113 176.994 175.900 -0.032 0.000 1.240 134 Y CA -0.987 57.081 58.100 -0.053 0.000 1.365 134 Y CB 0.601 39.018 38.460 -0.072 0.000 1.289 134 Y HN 0.109 nan 8.280 nan 0.000 0.548 135 K N 0.856 121.338 120.400 0.137 0.000 2.164 135 K HA 0.684 5.152 4.320 0.248 0.000 0.258 135 K C 0.195 176.807 176.600 0.019 0.000 0.951 135 K CA -0.626 55.703 56.287 0.069 0.000 0.844 135 K CB 1.751 34.268 32.500 0.028 0.000 1.099 135 K HN 0.860 nan 8.250 nan 0.000 0.435 136 G N 0.919 109.676 108.800 -0.072 0.000 3.013 136 G HA2 0.551 4.660 3.960 0.248 0.000 0.278 136 G HA3 0.551 4.660 3.960 0.248 0.000 0.278 136 G C -1.377 173.158 174.900 -0.608 0.000 1.353 136 G CA -0.621 44.158 45.100 -0.536 0.000 1.043 136 G HN 0.513 nan 8.290 nan 0.000 0.523 137 R N -0.793 119.304 120.500 -0.672 0.000 2.621 137 R HA 0.634 5.122 4.340 0.248 0.000 0.292 137 R C -1.696 174.408 176.300 -0.327 0.000 0.969 137 R CA -0.431 55.481 56.100 -0.312 0.000 0.887 137 R CB 2.169 32.445 30.300 -0.040 0.000 1.180 137 R HN 0.343 nan 8.270 nan 0.000 0.450 138 V N 2.840 122.678 119.914 -0.126 0.000 2.680 138 V HA 0.572 4.840 4.120 0.248 0.000 0.309 138 V C -0.362 175.739 176.094 0.012 0.000 1.052 138 V CA -0.647 61.671 62.300 0.029 0.000 0.908 138 V CB 2.062 34.013 31.823 0.213 0.000 1.001 138 V HN 1.009 nan 8.190 nan 0.000 0.431 139 T N 0.197 114.756 114.554 0.008 0.000 2.903 139 T HA 0.959 5.458 4.350 0.248 0.000 0.299 139 T C -0.227 174.395 174.700 -0.129 0.000 1.093 139 T CA -0.336 61.703 62.100 -0.101 0.000 1.002 139 T CB 2.124 70.892 68.868 -0.166 0.000 1.127 139 T HN 1.491 nan 8.240 nan 0.000 0.488 140 G N -0.196 108.438 108.800 -0.277 0.000 2.328 140 G HA2 0.397 4.505 3.960 0.248 0.000 0.295 140 G HA3 0.397 4.505 3.960 0.248 0.000 0.295 140 G C -1.220 173.482 174.900 -0.330 0.000 1.413 140 G CA -0.863 44.072 45.100 -0.275 0.000 0.817 140 G HN 0.671 nan 8.290 nan 0.000 0.546 141 W N 1.137 122.463 121.300 0.044 0.000 3.223 141 W HA 0.373 5.183 4.660 0.251 0.000 0.389 141 W C 1.109 177.653 176.519 0.041 0.000 1.118 141 W CA -0.085 57.278 57.345 0.031 0.000 1.902 141 W CB 0.732 30.212 29.460 0.033 0.000 1.094 141 W HN 0.807 nan 8.180 nan 0.000 0.666 142 G N 1.393 110.319 108.800 0.209 0.000 2.570 142 G HA2 -0.000 4.108 3.960 0.248 0.000 0.276 142 G HA3 -0.000 4.108 3.960 0.248 0.000 0.276 142 G C 0.252 175.222 174.900 0.118 0.000 1.346 142 G CA -0.490 44.704 45.100 0.157 0.000 1.034 142 G HN -0.103 nan 8.290 nan 0.000 0.512 143 N N -0.510 118.248 118.700 0.097 0.000 2.454 143 N HA 0.039 4.927 4.740 0.248 0.000 0.254 143 N C 1.406 176.956 175.510 0.067 0.000 1.228 143 N CA -0.163 52.933 53.050 0.077 0.000 0.900 143 N CB 1.308 39.835 38.487 0.067 0.000 1.089 143 N HN 0.315 nan 8.380 nan 0.000 0.449 144 L N 0.266 121.524 121.223 0.058 0.000 2.395 144 L HA 0.054 4.542 4.340 0.248 0.000 0.218 144 L C 0.454 177.350 176.870 0.044 0.000 1.130 144 L CA 0.943 55.812 54.840 0.049 0.000 0.826 144 L CB -0.056 42.029 42.059 0.044 0.000 0.941 144 L HN 0.293 nan 8.230 nan 0.000 0.451 145 K N -0.249 120.177 120.400 0.044 0.000 2.556 145 K HA 0.197 4.665 4.320 0.248 0.000 0.274 145 K C -1.042 175.582 176.600 0.040 0.000 0.966 145 K CA -0.661 55.650 56.287 0.039 0.000 0.865 145 K CB 1.669 34.189 32.500 0.032 0.000 1.444 145 K HN -0.167 nan 8.250 nan 0.000 0.433 146 E N 1.493 121.715 120.200 0.036 0.000 2.498 146 E HA 0.090 4.588 4.350 0.248 0.000 0.252 146 E C -0.635 175.984 176.600 0.032 0.000 1.025 146 E CA 0.946 57.368 56.400 0.036 0.000 0.938 146 E CB 0.376 30.095 29.700 0.032 0.000 0.947 146 E HN 0.543 nan 8.360 nan 0.000 0.478 150 G N 2.274 111.097 108.800 0.038 0.000 2.209 150 G HA2 0.117 4.225 3.960 0.248 0.000 0.271 150 G HA3 0.117 4.225 3.960 0.248 0.000 0.271 150 G C -0.801 174.130 174.900 0.052 0.000 1.111 150 G CA 0.597 45.721 45.100 0.041 0.000 1.092 150 G HN 0.260 nan 8.290 nan 0.000 0.416 151 Q N 2.734 122.567 119.800 0.055 0.000 2.340 151 Q HA 0.483 4.971 4.340 0.248 0.000 0.268 151 Q C -2.260 173.788 176.000 0.079 0.000 1.031 151 Q CA -1.812 54.035 55.803 0.074 0.000 0.804 151 Q CB 2.972 31.753 28.738 0.071 0.000 1.286 151 Q HN 0.400 nan 8.270 nan 0.000 0.448 152 P HA 0.065 nan 4.420 nan 0.000 0.274 152 P C -0.194 177.169 177.300 0.105 0.000 1.231 152 P CA -0.131 63.025 63.100 0.093 0.000 0.790 152 P CB 1.464 33.223 31.700 0.098 0.000 0.951 153 S N 0.821 116.564 115.700 0.071 0.000 2.414 153 S HA 0.068 4.687 4.470 0.248 0.000 0.227 153 S C 1.053 175.692 174.600 0.065 0.000 1.022 153 S CA 0.674 58.910 58.200 0.060 0.000 0.958 153 S CB -0.801 62.422 63.200 0.040 0.000 0.797 153 S HN 0.533 nan 8.310 nan 0.000 0.493 154 V N -1.787 118.149 119.914 0.037 0.000 3.102 154 V HA 0.712 4.980 4.120 0.248 0.000 0.312 154 V C -0.304 175.739 176.094 -0.085 0.000 1.135 154 V CA -1.666 60.585 62.300 -0.081 0.000 1.022 154 V CB 1.194 32.763 31.823 -0.423 0.000 1.056 154 V HN 0.245 nan 8.190 nan 0.000 0.436 155 L N 2.749 123.826 121.223 -0.242 0.000 2.653 155 L HA 0.203 4.692 4.340 0.248 0.000 0.288 155 L C 0.233 176.881 176.870 -0.370 0.000 1.243 155 L CA 1.350 55.796 54.840 -0.657 0.000 0.906 155 L CB -0.182 41.479 42.059 -0.663 0.000 1.154 155 L HN 0.861 nan 8.230 nan 0.000 0.498 156 Q N 3.604 123.196 119.800 -0.346 0.000 2.257 156 Q HA 0.607 5.096 4.340 0.248 0.000 0.262 156 Q C -1.077 174.828 176.000 -0.159 0.000 0.997 156 Q CA -0.545 55.155 55.803 -0.172 0.000 0.873 156 Q CB 2.297 30.979 28.738 -0.094 0.000 1.312 156 Q HN 0.573 nan 8.270 nan 0.000 0.450 157 V N 1.181 121.042 119.914 -0.088 0.000 2.876 157 V HA 0.789 5.057 4.120 0.248 0.000 0.312 157 V C -1.468 174.618 176.094 -0.013 0.000 1.085 157 V CA -0.659 61.602 62.300 -0.065 0.000 0.945 157 V CB 2.296 34.074 31.823 -0.075 0.000 1.017 157 V HN 0.529 nan 8.190 nan 0.000 0.428 158 V N 5.766 125.684 119.914 0.007 0.000 2.932 158 V HA 0.659 4.928 4.120 0.248 0.000 0.307 158 V C -1.264 174.855 176.094 0.041 0.000 1.147 158 V CA -0.695 61.633 62.300 0.048 0.000 0.951 158 V CB 2.698 34.570 31.823 0.082 0.000 1.031 158 V HN 0.996 nan 8.190 nan 0.000 0.426 159 N N 5.409 124.150 118.700 0.068 0.000 2.430 159 N HA 0.756 5.644 4.740 0.248 0.000 0.292 159 N C -1.251 174.296 175.510 0.062 0.000 1.051 159 N CA -0.206 52.868 53.050 0.040 0.000 0.917 159 N CB 1.947 40.473 38.487 0.064 0.000 1.164 159 N HN 0.593 nan 8.380 nan 0.000 0.484 160 L N 2.203 123.423 121.223 -0.005 0.000 2.445 160 L HA 0.510 4.998 4.340 0.248 0.000 0.262 160 L C -2.511 174.319 176.870 -0.067 0.000 0.974 160 L CA -1.892 52.896 54.840 -0.086 0.000 0.822 160 L CB 3.190 45.285 42.059 0.060 0.000 1.339 160 L HN 0.259 nan 8.230 nan 0.000 0.409 161 P HA 0.269 nan 4.420 nan 0.000 0.279 161 P C -0.405 176.861 177.300 -0.058 0.000 1.239 161 P CA -0.240 62.790 63.100 -0.116 0.000 0.789 161 P CB 0.934 32.516 31.700 -0.197 0.000 0.933 162 I N 2.099 122.661 120.570 -0.014 0.000 2.752 162 I HA 0.026 4.344 4.170 0.248 0.000 0.287 162 I C 0.620 176.641 176.117 -0.161 0.000 1.188 162 I CA 0.158 61.395 61.300 -0.104 0.000 1.427 162 I CB 0.333 38.228 38.000 -0.174 0.000 1.365 162 I HN 0.053 nan 8.210 nan 0.000 0.585 163 V N 5.582 125.371 119.914 -0.207 0.000 2.547 163 V HA 0.193 4.461 4.120 0.248 0.000 0.299 163 V C -0.091 175.861 176.094 -0.238 0.000 1.040 163 V CA -0.882 61.248 62.300 -0.284 0.000 0.913 163 V CB 1.711 33.222 31.823 -0.520 0.000 0.992 163 V HN 0.650 nan 8.190 nan 0.000 0.449 164 E N 2.351 122.427 120.200 -0.207 0.000 2.452 164 E HA 0.054 4.552 4.350 0.248 0.000 0.261 164 E C 1.095 177.618 176.600 -0.128 0.000 0.987 164 E CA 0.159 56.469 56.400 -0.150 0.000 0.926 164 E CB 0.342 29.970 29.700 -0.120 0.000 0.934 164 E HN 0.505 nan 8.360 nan 0.000 0.452 165 R N 3.910 124.366 120.500 -0.073 0.000 2.103 165 R HA -0.148 4.340 4.340 0.248 0.000 0.242 165 R C -0.832 175.464 176.300 -0.006 0.000 1.142 165 R CA 1.625 57.714 56.100 -0.019 0.000 0.960 165 R CB -0.850 29.461 30.300 0.019 0.000 0.858 165 R HN 0.463 nan 8.270 nan 0.000 0.439 166 P HA -0.098 nan 4.420 nan 0.000 0.220 166 P C 1.143 178.442 177.300 -0.001 0.000 1.148 166 P CA 0.894 63.995 63.100 0.001 0.000 0.803 166 P CB 0.107 31.803 31.700 -0.007 0.000 0.782 167 V N -0.810 119.073 119.914 -0.052 0.000 2.379 167 V HA -0.228 4.040 4.120 0.248 0.000 0.245 167 V C 2.503 178.556 176.094 -0.069 0.000 1.044 167 V CA 1.739 63.993 62.300 -0.076 0.000 1.036 167 V CB -1.354 30.363 31.823 -0.176 0.000 0.664 167 V HN 0.192 nan 8.190 nan 0.000 0.453 168 c N -0.060 118.470 118.600 -0.116 0.000 2.398 168 c HA -0.223 4.496 4.570 0.248 0.000 0.276 168 c C 2.785 177.027 174.090 0.253 0.000 1.222 168 c CA 1.711 58.049 56.329 0.015 0.000 1.746 168 c CB -0.940 41.553 42.510 -0.027 0.000 2.039 168 c HN 0.601 nan 8.230 nan 0.000 0.470 169 K N 0.618 121.121 120.400 0.173 0.000 2.026 169 K HA -0.170 4.298 4.320 0.248 0.000 0.208 169 K C 1.318 178.009 176.600 0.152 0.000 1.048 169 K CA 1.893 58.283 56.287 0.172 0.000 0.929 169 K CB -0.236 32.330 32.500 0.110 0.000 0.713 169 K HN 0.367 nan 8.250 nan 0.000 0.439 170 D N -0.057 120.416 120.400 0.122 0.000 2.347 170 D HA -0.073 4.715 4.640 0.248 0.000 0.215 170 D C 1.706 178.094 176.300 0.146 0.000 0.976 170 D CA 0.940 55.005 54.000 0.109 0.000 0.884 170 D CB 0.185 41.033 40.800 0.080 0.000 0.915 170 D HN 0.318 nan 8.370 nan 0.000 0.526 171 S N -1.455 114.373 115.700 0.214 0.000 2.527 171 S HA 0.012 4.631 4.470 0.248 0.000 0.222 171 S C 0.959 175.699 174.600 0.233 0.000 0.985 171 S CA 0.136 58.498 58.200 0.270 0.000 0.921 171 S CB 0.317 63.797 63.200 0.467 0.000 0.772 171 S HN 0.073 nan 8.310 nan 0.000 0.529 172 T N 0.065 114.747 114.554 0.213 0.000 2.923 172 T HA 0.449 4.948 4.350 0.248 0.000 0.311 172 T C 0.156 174.920 174.700 0.107 0.000 1.183 172 T CA -0.848 61.359 62.100 0.179 0.000 1.020 172 T CB 1.526 70.541 68.868 0.245 0.000 1.165 172 T HN 0.128 nan 8.240 nan 0.000 0.482 173 R N 2.044 122.582 120.500 0.062 0.000 2.240 173 R HA 0.211 4.700 4.340 0.248 0.000 0.203 173 R C 0.462 176.747 176.300 -0.026 0.000 1.011 173 R CA 0.239 56.350 56.100 0.017 0.000 1.007 173 R CB -0.164 30.138 30.300 0.003 0.000 0.911 173 R HN 0.538 nan 8.270 nan 0.000 0.468 174 I N 1.816 122.357 120.570 -0.048 0.000 2.648 174 I HA -0.043 4.276 4.170 0.248 0.000 0.284 174 I C 1.023 177.078 176.117 -0.103 0.000 1.153 174 I CA 0.096 61.300 61.300 -0.160 0.000 1.426 174 I CB 0.385 38.163 38.000 -0.370 0.000 1.381 174 I HN -0.086 nan 8.210 nan 0.000 0.571 175 R N 7.347 127.770 120.500 -0.128 0.000 2.351 175 R HA 0.278 4.766 4.340 0.248 0.000 0.318 175 R C -0.478 175.795 176.300 -0.044 0.000 1.055 175 R CA -0.299 55.759 56.100 -0.070 0.000 0.968 175 R CB 0.093 30.343 30.300 -0.082 0.000 0.974 175 R HN 0.642 nan 8.270 nan 0.000 0.439 176 I N 1.039 121.633 120.570 0.040 0.000 2.664 176 I HA 0.561 4.880 4.170 0.248 0.000 0.308 176 I C -0.046 176.138 176.117 0.112 0.000 0.984 176 I CA -0.664 60.710 61.300 0.124 0.000 1.213 176 I CB 2.067 40.215 38.000 0.246 0.000 1.379 176 I HN 0.599 nan 8.210 nan 0.000 0.501 177 T N -0.847 113.794 114.554 0.145 0.000 2.887 177 T HA 0.356 4.854 4.350 0.248 0.000 0.292 177 T C 0.287 175.070 174.700 0.137 0.000 1.087 177 T CA -0.625 61.537 62.100 0.103 0.000 1.009 177 T CB 1.621 70.525 68.868 0.060 0.000 1.203 177 T HN 0.610 nan 8.240 nan 0.000 0.518 178 D N 0.638 121.093 120.400 0.090 0.000 2.351 178 D HA -0.036 4.752 4.640 0.248 0.000 0.216 178 D C 1.069 177.419 176.300 0.084 0.000 0.968 178 D CA 0.678 54.729 54.000 0.085 0.000 0.899 178 D CB -0.107 40.709 40.800 0.026 0.000 0.907 178 D HN 0.473 nan 8.370 nan 0.000 0.514 179 N N -0.126 118.630 118.700 0.095 0.000 2.383 179 N HA 0.065 4.954 4.740 0.248 0.000 0.192 179 N C 0.239 175.903 175.510 0.255 0.000 1.141 179 N CA 0.234 53.355 53.050 0.118 0.000 0.851 179 N CB 0.466 38.976 38.487 0.039 0.000 0.976 179 N HN 0.295 nan 8.380 nan 0.000 0.465 180 M N 0.149 119.930 119.600 0.301 0.000 2.591 180 M HA 0.462 5.090 4.480 0.248 0.000 0.306 180 M C -0.956 175.567 176.300 0.371 0.000 1.190 180 M CA -1.059 54.431 55.300 0.316 0.000 0.889 180 M CB 2.368 35.199 32.600 0.385 0.000 1.728 180 M HN -0.077 nan 8.290 nan 0.000 0.458 181 F N 0.052 120.076 119.950 0.123 0.000 2.640 181 F HA 0.917 5.585 4.527 0.234 0.000 0.324 181 F C -0.838 174.820 175.800 -0.236 0.000 1.077 181 F CA -1.378 56.585 58.000 -0.062 0.000 0.965 181 F CB 0.914 39.801 39.000 -0.187 0.000 1.351 181 F HN 0.812 nan 8.300 nan 0.000 0.487 182 c N 1.522 119.956 118.600 -0.275 0.000 2.667 182 c HA 1.023 5.742 4.570 0.248 0.000 0.323 182 c C -0.552 173.394 174.090 -0.240 0.000 1.214 182 c CA -0.130 55.845 56.329 -0.591 0.000 1.721 182 c CB 0.745 42.496 42.510 -1.265 0.000 2.275 182 c HN 1.506 nan 8.230 nan 0.000 0.491 183 A N 1.334 124.082 122.820 -0.120 0.000 2.520 183 A HA 0.727 5.195 4.320 0.248 0.000 0.298 183 A C -1.476 176.180 177.584 0.121 0.000 1.051 183 A CA -0.476 51.541 52.037 -0.034 0.000 0.690 183 A CB 0.605 19.547 19.000 -0.097 0.000 1.281 183 A HN 0.905 nan 8.150 nan 0.000 0.402 184 Y N 1.309 121.725 120.300 0.194 0.000 2.397 184 Y HA 0.178 4.879 4.550 0.251 0.000 0.335 184 Y C 1.589 177.631 175.900 0.236 0.000 1.213 184 Y CA 0.462 58.664 58.100 0.170 0.000 1.391 184 Y CB 0.906 39.425 38.460 0.098 0.000 1.293 184 Y HN 0.757 nan 8.280 nan 0.000 0.557 185 K N 1.543 122.180 120.400 0.396 0.000 2.432 185 K HA -0.041 4.427 4.320 0.248 0.000 0.196 185 K C 0.187 176.906 176.600 0.200 0.000 1.038 185 K CA 0.292 56.779 56.287 0.332 0.000 0.986 185 K CB -0.023 32.625 32.500 0.245 0.000 0.782 185 K HN 0.604 nan 8.250 nan 0.000 0.485 186 K N 0.910 121.085 120.400 -0.375 0.000 2.406 186 K HA -0.260 4.209 4.320 0.248 0.000 0.443 186 K C -0.158 176.170 176.600 -0.455 0.000 2.139 186 K CA 1.216 57.152 56.287 -0.586 0.000 1.603 186 K CB -0.049 31.729 32.500 -1.203 0.000 0.989 186 K HN 0.229 nan 8.250 nan 0.000 0.477 187 R N -0.627 119.750 120.500 -0.205 0.000 2.987 187 R HA 0.772 5.261 4.340 0.248 0.000 0.248 187 R C -0.286 176.129 176.300 0.192 0.000 1.264 187 R CA -0.679 55.453 56.100 0.054 0.000 1.026 187 R CB 2.126 32.440 30.300 0.023 0.000 1.286 187 R HN 0.859 nan 8.270 nan 0.000 0.483 188 G N 0.753 109.665 108.800 0.186 0.000 2.351 188 G HA2 0.247 4.355 3.960 0.248 0.000 0.472 188 G HA3 0.247 4.355 3.960 0.248 0.000 0.472 188 G C -2.036 172.963 174.900 0.164 0.000 1.570 188 G CA -0.679 44.528 45.100 0.179 0.000 0.921 188 G HN 0.533 nan 8.290 nan 0.000 0.674 189 D N -0.630 119.849 120.400 0.132 0.000 2.694 189 D HA 0.737 5.526 4.640 0.248 0.000 0.260 189 D C 0.388 176.762 176.300 0.123 0.000 1.250 189 D CA 0.613 54.690 54.000 0.128 0.000 0.763 189 D CB 1.820 42.669 40.800 0.081 0.000 1.311 189 D HN 1.124 nan 8.370 nan 0.000 0.420 190 A N 0.130 123.032 122.820 0.137 0.000 2.280 190 A HA 0.705 5.174 4.320 0.248 0.000 0.268 190 A C 0.070 177.695 177.584 0.068 0.000 1.111 190 A CA -0.126 51.975 52.037 0.107 0.000 0.814 190 A CB 0.648 19.718 19.000 0.117 0.000 1.093 190 A HN 0.648 nan 8.150 nan 0.000 0.498 191 c N -1.511 117.133 118.600 0.072 0.000 3.316 191 c HA 0.582 5.300 4.570 0.248 0.000 0.360 191 c C -0.968 173.174 174.090 0.087 0.000 1.560 191 c CA -0.539 55.832 56.329 0.071 0.000 1.229 191 c CB 0.726 43.276 42.510 0.068 0.000 1.823 191 c HN 0.970 nan 8.230 nan 0.000 0.440 192 E N 0.474 120.727 120.200 0.088 0.000 2.415 192 E HA 0.424 4.922 4.350 0.248 0.000 0.263 192 E C 0.894 177.559 176.600 0.109 0.000 0.995 192 E CA 1.866 58.327 56.400 0.101 0.000 0.915 192 E CB 0.145 29.896 29.700 0.085 0.000 0.951 192 E HN 1.297 nan 8.360 nan 0.000 0.449 193 G N 3.357 112.232 108.800 0.126 0.000 2.213 193 G HA2 -0.249 3.860 3.960 0.248 0.000 0.226 193 G HA3 -0.249 3.860 3.960 0.248 0.000 0.226 193 G C 0.703 175.700 174.900 0.161 0.000 0.992 193 G CA 0.166 45.348 45.100 0.136 0.000 0.632 193 G HN 0.547 nan 8.290 nan 0.000 0.511 194 D N 1.017 121.503 120.400 0.144 0.000 2.346 194 D HA 0.393 5.181 4.640 0.248 0.000 0.206 194 D C 1.808 178.193 176.300 0.141 0.000 1.001 194 D CA 0.835 54.920 54.000 0.141 0.000 0.871 194 D CB 0.033 40.903 40.800 0.116 0.000 0.943 194 D HN 0.849 nan 8.370 nan 0.000 0.518 195 A N 0.127 123.032 122.820 0.142 0.000 2.587 195 A HA 0.343 4.812 4.320 0.248 0.000 0.233 195 A C 1.643 179.278 177.584 0.086 0.000 1.049 195 A CA 1.133 53.248 52.037 0.131 0.000 0.754 195 A CB -0.076 19.025 19.000 0.169 0.000 0.977 195 A HN 0.395 nan 8.150 nan 0.000 0.509 196 G N 1.217 110.071 108.800 0.091 0.000 2.253 196 G HA2 -0.019 4.089 3.960 0.248 0.000 0.251 196 G HA3 -0.019 4.089 3.960 0.248 0.000 0.251 196 G C 1.083 176.081 174.900 0.164 0.000 0.998 196 G CA 0.578 45.740 45.100 0.102 0.000 0.621 196 G HN 2.112 nan 8.290 nan 0.000 0.524 197 G N 1.109 110.016 108.800 0.178 0.000 2.636 197 G HA2 0.549 4.658 3.960 0.248 0.000 0.246 197 G HA3 0.549 4.658 3.960 0.248 0.000 0.246 197 G C -2.009 173.034 174.900 0.239 0.000 1.216 197 G CA -0.085 45.132 45.100 0.196 0.000 0.854 197 G HN 0.393 nan 8.290 nan 0.000 0.572 198 P HA 0.298 nan 4.420 nan 0.000 0.292 198 P C -1.369 176.104 177.300 0.288 0.000 1.283 198 P CA -0.632 62.626 63.100 0.264 0.000 0.835 198 P CB 1.578 33.413 31.700 0.226 0.000 1.017 199 F N 4.894 124.951 119.950 0.179 0.000 2.361 199 F HA 0.377 5.020 4.527 0.194 0.000 0.364 199 F C -0.390 175.485 175.800 0.125 0.000 1.120 199 F CA -0.482 57.576 58.000 0.097 0.000 1.102 199 F CB 0.605 39.562 39.000 -0.072 0.000 1.183 199 F HN 0.150 nan 8.300 nan 0.000 0.476 200 V N 4.476 124.298 119.914 -0.153 0.000 2.919 200 V HA 0.702 4.970 4.120 0.248 0.000 0.316 200 V C -0.660 175.454 176.094 0.033 0.000 1.077 200 V CA -0.977 61.359 62.300 0.060 0.000 0.977 200 V CB 2.071 34.002 31.823 0.180 0.000 1.039 200 V HN 0.815 nan 8.190 nan 0.000 0.441 201 M N 2.505 122.201 119.600 0.160 0.000 2.457 201 M HA 0.527 5.155 4.480 0.248 0.000 0.300 201 M C -0.845 175.390 176.300 -0.107 0.000 1.141 201 M CA -0.565 54.755 55.300 0.033 0.000 0.901 201 M CB 2.712 35.316 32.600 0.006 0.000 1.687 201 M HN 0.805 nan 8.290 nan 0.000 0.449 202 K N 1.289 121.384 120.400 -0.507 0.000 2.253 202 K HA 0.344 4.812 4.320 0.248 0.000 0.277 202 K C 0.282 176.627 176.600 -0.425 0.000 1.053 202 K CA -0.154 55.603 56.287 -0.884 0.000 0.892 202 K CB 1.452 33.065 32.500 -1.478 0.000 1.102 202 K HN 0.739 nan 8.250 nan 0.000 0.469 203 S N 3.827 119.385 115.700 -0.235 0.000 2.154 203 S HA -0.164 4.454 4.470 0.248 0.000 0.154 203 S C 0.768 175.260 174.600 -0.181 0.000 1.392 203 S CA 1.231 59.351 58.200 -0.133 0.000 2.418 203 S CB -0.443 62.794 63.200 0.062 0.000 0.325 203 S HN 1.035 nan 8.310 nan 0.000 0.348 204 N N 0.747 119.432 118.700 -0.025 0.000 2.300 204 N HA -0.367 4.522 4.740 0.248 0.000 0.235 204 N C -0.272 175.220 175.510 -0.032 0.000 1.305 204 N CA 1.115 54.160 53.050 -0.007 0.000 0.781 204 N CB -1.495 37.013 38.487 0.036 0.000 1.217 204 N HN 0.610 nan 8.380 nan 0.000 0.603 205 N N -1.572 117.081 118.700 -0.078 0.000 2.753 205 N HA -0.179 4.709 4.740 0.248 0.000 0.251 205 N C -0.738 174.673 175.510 -0.164 0.000 1.097 205 N CA 1.445 54.416 53.050 -0.130 0.000 0.786 205 N CB -1.045 37.396 38.487 -0.075 0.000 1.137 205 N HN 0.636 nan 8.380 nan 0.000 0.566 206 R N -0.913 119.500 120.500 -0.145 0.000 2.536 206 R HA 0.365 4.854 4.340 0.248 0.000 0.279 206 R C -0.246 175.851 176.300 -0.339 0.000 1.001 206 R CA -0.535 55.446 56.100 -0.197 0.000 1.027 206 R CB 0.618 30.757 30.300 -0.268 0.000 1.096 206 R HN 0.075 nan 8.270 nan 0.000 0.502 207 W N 1.788 122.921 121.300 -0.279 0.000 2.316 207 W HA 0.254 5.061 4.660 0.245 0.000 0.311 207 W C -0.489 175.683 176.519 -0.578 0.000 1.217 207 W CA 0.068 57.220 57.345 -0.321 0.000 1.199 207 W CB 0.493 29.732 29.460 -0.368 0.000 1.202 207 W HN 0.396 nan 8.180 nan 0.000 0.528 208 Y N 1.353 121.633 120.300 -0.033 0.000 2.409 208 Y HA 0.206 4.899 4.550 0.238 0.000 0.343 208 Y C 0.176 176.058 175.900 -0.030 0.000 0.973 208 Y CA -1.331 56.730 58.100 -0.065 0.000 1.064 208 Y CB 1.821 40.252 38.460 -0.049 0.000 1.207 208 Y HN 0.311 nan 8.280 nan 0.000 0.452 209 Q N 3.759 123.621 119.800 0.103 0.000 2.389 209 Q HA 0.185 4.674 4.340 0.248 0.000 0.244 209 Q C 0.082 176.223 176.000 0.236 0.000 1.056 209 Q CA -0.368 55.517 55.803 0.135 0.000 0.908 209 Q CB 0.582 29.367 28.738 0.077 0.000 1.273 209 Q HN 0.766 nan 8.270 nan 0.000 0.471 210 M N 1.875 121.650 119.600 0.292 0.000 2.394 210 M HA 0.250 4.879 4.480 0.248 0.000 0.266 210 M C 0.803 177.344 176.300 0.403 0.000 1.098 210 M CA 0.601 56.060 55.300 0.265 0.000 1.149 210 M CB -0.154 32.546 32.600 0.167 0.000 1.369 210 M HN 0.551 nan 8.290 nan 0.000 0.450 211 G N 0.243 109.357 108.800 0.524 0.000 2.694 211 G HA2 0.727 4.836 3.960 0.248 0.000 0.290 211 G HA3 0.727 4.836 3.960 0.248 0.000 0.290 211 G C -1.455 173.686 174.900 0.402 0.000 1.386 211 G CA -0.599 44.790 45.100 0.481 0.000 0.872 211 G HN 0.139 nan 8.290 nan 0.000 0.475 212 I N 0.771 121.538 120.570 0.329 0.000 2.466 212 I HA 0.240 4.558 4.170 0.248 0.000 0.289 212 I C 0.067 176.338 176.117 0.257 0.000 1.026 212 I CA -1.023 60.453 61.300 0.293 0.000 1.078 212 I CB 2.284 40.414 38.000 0.217 0.000 1.249 212 I HN 0.141 nan 8.210 nan 0.000 0.429 213 V N 5.163 125.237 119.914 0.268 0.000 2.539 213 V HA -0.079 4.189 4.120 0.248 0.000 0.300 213 V C 0.907 177.015 176.094 0.023 0.000 1.019 213 V CA 0.885 63.193 62.300 0.014 0.000 1.160 213 V CB 0.652 32.537 31.823 0.103 0.000 0.901 213 V HN 0.991 nan 8.190 nan 0.000 0.481 214 S N 5.146 120.791 115.700 -0.093 0.000 3.142 214 S HA 0.346 4.964 4.470 0.248 0.000 0.223 214 S C -0.019 174.730 174.600 0.248 0.000 0.939 214 S CA 0.051 58.363 58.200 0.187 0.000 0.826 214 S CB 0.549 63.887 63.200 0.229 0.000 0.823 214 S HN 0.886 nan 8.310 nan 0.000 0.612 215 W N -0.034 121.229 121.300 -0.062 0.000 2.988 215 W HA 0.661 5.470 4.660 0.248 0.000 0.355 215 W C -0.396 176.121 176.519 -0.004 0.000 1.233 215 W CA -0.510 56.797 57.345 -0.063 0.000 1.176 215 W CB 0.340 29.729 29.460 -0.118 0.000 1.477 215 W HN 0.511 nan 8.180 nan 0.000 0.582 216 G N 0.100 109.080 108.800 0.301 0.000 2.561 216 G HA2 0.516 4.625 3.960 0.248 0.000 0.310 216 G HA3 0.516 4.625 3.960 0.248 0.000 0.310 216 G C -1.963 173.130 174.900 0.322 0.000 1.292 216 G CA -0.772 44.428 45.100 0.166 0.000 0.811 216 G HN 0.517 nan 8.290 nan 0.000 0.482 220 c N 0.637 119.259 118.600 0.037 0.000 3.471 220 c HA 0.830 5.549 4.570 0.248 0.000 0.191 220 c C 0.065 174.169 174.090 0.024 0.000 1.480 220 c CA -0.642 55.707 56.329 0.034 0.000 1.281 220 c CB -1.253 41.284 42.510 0.044 0.000 1.898 220 c HN 0.659 nan 8.230 nan 0.000 0.533 221 R N 0.167 120.651 120.500 -0.027 0.000 3.681 221 R HA 0.142 4.630 4.340 0.248 0.000 0.252 221 R C -2.111 174.143 176.300 -0.076 0.000 1.000 221 R CA -0.735 55.344 56.100 -0.035 0.000 1.056 221 R CB 0.597 30.883 30.300 -0.024 0.000 1.243 221 R HN 0.215 nan 8.270 nan 0.000 0.549 222 D N 0.935 121.304 120.400 -0.052 0.000 2.487 222 D HA 0.196 4.985 4.640 0.248 0.000 0.243 222 D C 1.371 177.614 176.300 -0.097 0.000 1.154 222 D CA 2.263 56.226 54.000 -0.061 0.000 0.876 222 D CB 0.871 41.660 40.800 -0.019 0.000 1.161 222 D HN 0.774 nan 8.370 nan 0.000 0.478 223 G N 1.824 110.520 108.800 -0.173 0.000 2.179 223 G HA2 -0.249 3.859 3.960 0.248 0.000 0.260 223 G HA3 -0.249 3.859 3.960 0.248 0.000 0.260 223 G C 0.385 175.106 174.900 -0.298 0.000 0.977 223 G CA 0.121 45.129 45.100 -0.153 0.000 0.641 223 G HN 0.422 nan 8.290 nan 0.000 0.533 224 K N -0.614 119.507 120.400 -0.464 0.000 2.221 224 K HA 0.773 5.241 4.320 0.248 0.000 0.243 224 K C -0.881 175.215 176.600 -0.840 0.000 0.968 224 K CA -0.647 55.409 56.287 -0.385 0.000 0.846 224 K CB 1.581 34.018 32.500 -0.105 0.000 1.141 224 K HN 0.193 nan 8.250 nan 0.000 0.434 225 Y N -1.483 118.825 120.300 0.013 0.000 2.524 225 Y HA 0.367 5.063 4.550 0.243 0.000 0.347 225 Y C 0.738 176.506 175.900 -0.219 0.000 1.005 225 Y CA -1.130 56.894 58.100 -0.127 0.000 1.025 225 Y CB 1.894 40.196 38.460 -0.262 0.000 1.275 225 Y HN 0.704 nan 8.280 nan 0.000 0.460 226 G N 1.574 110.328 108.800 -0.076 0.000 2.406 226 G HA2 0.374 4.482 3.960 0.248 0.000 0.251 226 G HA3 0.374 4.482 3.960 0.248 0.000 0.251 226 G C -1.266 173.266 174.900 -0.613 0.000 1.271 226 G CA -0.037 44.916 45.100 -0.247 0.000 0.859 226 G HN 0.339 nan 8.290 nan 0.000 0.540 227 F N 0.545 119.942 119.950 -0.923 0.000 2.450 227 F HA 0.562 5.234 4.527 0.242 0.000 0.332 227 F C -0.327 174.805 175.800 -1.112 0.000 1.093 227 F CA -0.359 57.036 58.000 -1.008 0.000 1.003 227 F CB 1.996 40.024 39.000 -1.620 0.000 1.151 227 F HN 0.341 nan 8.300 nan 0.000 0.474 228 Y N -0.044 119.903 120.300 -0.588 0.000 2.477 228 Y HA 0.386 5.052 4.550 0.192 0.000 0.347 228 Y C 0.116 175.773 175.900 -0.405 0.000 0.981 228 Y CA -1.349 56.387 58.100 -0.607 0.000 1.033 228 Y CB 1.768 39.476 38.460 -1.253 0.000 1.245 228 Y HN 0.413 nan 8.280 nan 0.000 0.455 229 T N 2.634 117.204 114.554 0.026 0.000 2.888 229 T HA -0.039 4.459 4.350 0.248 0.000 0.301 229 T C -0.244 174.612 174.700 0.260 0.000 1.001 229 T CA -0.023 62.169 62.100 0.154 0.000 1.147 229 T CB -0.122 68.851 68.868 0.175 0.000 0.931 229 T HN 0.454 nan 8.240 nan 0.000 0.541 230 H N 4.297 123.514 119.070 0.245 0.000 3.067 230 H HA 0.198 4.904 4.556 0.250 0.000 0.265 230 H C 0.964 176.461 175.328 0.281 0.000 1.234 230 H CA -0.637 55.636 56.048 0.375 0.000 1.452 230 H CB -0.059 29.903 29.762 0.332 0.000 1.527 230 H HN 0.384 nan 8.280 nan 0.000 0.486 231 V N 5.887 126.090 119.914 0.482 0.000 2.287 231 V HA -0.286 3.983 4.120 0.248 0.000 0.248 231 V C 2.196 178.508 176.094 0.364 0.000 1.053 231 V CA 1.980 64.504 62.300 0.373 0.000 1.027 231 V CB -0.894 31.121 31.823 0.320 0.000 0.646 231 V HN 0.615 nan 8.190 nan 0.000 0.447 232 F N 1.047 121.213 119.950 0.360 0.000 2.134 232 F HA -0.128 4.543 4.527 0.239 0.000 0.299 232 F C 2.592 178.496 175.800 0.174 0.000 1.097 232 F CA 1.535 59.684 58.000 0.250 0.000 1.264 232 F CB -0.291 38.844 39.000 0.226 0.000 1.001 232 F HN -0.068 nan 8.300 nan 0.000 0.479 233 R N 0.471 121.023 120.500 0.086 0.000 2.159 233 R HA -0.096 4.392 4.340 0.248 0.000 0.237 233 R C 1.738 177.961 176.300 -0.128 0.000 1.131 233 R CA 1.300 57.282 56.100 -0.195 0.000 0.982 233 R CB -0.793 29.291 30.300 -0.360 0.000 0.868 233 R HN 0.391 nan 8.270 nan 0.000 0.453 234 L N 0.035 121.258 121.223 0.000 0.000 2.700 234 L HA 0.169 4.658 4.340 0.248 0.000 0.234 234 L C 2.028 178.979 176.870 0.135 0.000 1.156 234 L CA -0.071 54.830 54.840 0.102 0.000 0.946 234 L CB 0.064 42.218 42.059 0.157 0.000 1.216 234 L HN -0.034 nan 8.230 nan 0.000 0.493 235 K N 0.836 121.195 120.400 -0.068 0.000 2.148 235 K HA -0.125 4.344 4.320 0.248 0.000 0.204 235 K C 1.826 178.382 176.600 -0.073 0.000 1.050 235 K CA 0.948 57.185 56.287 -0.083 0.000 0.942 235 K CB 0.278 32.644 32.500 -0.223 0.000 0.724 235 K HN 0.201 nan 8.250 nan 0.000 0.446 236 K N -0.212 120.138 120.400 -0.084 0.000 2.057 236 K HA -0.210 4.259 4.320 0.248 0.000 0.207 236 K C 1.820 178.428 176.600 0.012 0.000 1.049 236 K CA 1.491 57.751 56.287 -0.045 0.000 0.931 236 K CB -0.415 32.067 32.500 -0.031 0.000 0.714 236 K HN 0.355 nan 8.250 nan 0.000 0.440 237 W N 2.163 123.425 121.300 -0.064 0.000 2.355 237 W HA -0.137 4.662 4.660 0.231 0.000 0.309 237 W C 1.824 178.273 176.519 -0.117 0.000 1.206 237 W CA 1.253 58.552 57.345 -0.076 0.000 1.284 237 W CB -0.411 29.048 29.460 -0.002 0.000 1.145 237 W HN -0.096 nan 8.180 nan 0.000 0.502 238 I N 0.563 121.061 120.570 -0.121 0.000 2.151 238 I HA -0.431 3.887 4.170 0.248 0.000 0.243 238 I C 2.748 178.543 176.117 -0.535 0.000 1.080 238 I CA 2.171 63.210 61.300 -0.434 0.000 1.339 238 I CB -0.922 37.005 38.000 -0.123 0.000 1.039 238 I HN 0.189 nan 8.210 nan 0.000 0.409 239 Q N 1.310 120.909 119.800 -0.334 0.000 2.061 239 Q HA -0.302 4.186 4.340 0.248 0.000 0.204 239 Q C 2.281 178.059 176.000 -0.371 0.000 0.984 239 Q CA 2.024 57.640 55.803 -0.311 0.000 0.846 239 Q CB -0.067 28.559 28.738 -0.187 0.000 0.902 239 Q HN 0.369 nan 8.270 nan 0.000 0.421 240 K N -0.500 119.687 120.400 -0.356 0.000 2.063 240 K HA -0.154 4.314 4.320 0.248 0.000 0.208 240 K C 1.961 178.284 176.600 -0.461 0.000 1.048 240 K CA 1.562 57.648 56.287 -0.334 0.000 0.928 240 K CB -0.012 32.341 32.500 -0.245 0.000 0.713 240 K HN 0.120 nan 8.250 nan 0.000 0.442 241 V N 1.426 120.909 119.914 -0.718 0.000 2.270 241 V HA -0.245 4.023 4.120 0.248 0.000 0.245 241 V C 2.251 177.885 176.094 -0.767 0.000 1.043 241 V CA 1.786 63.593 62.300 -0.822 0.000 1.014 241 V CB -0.318 30.782 31.823 -1.205 0.000 0.645 241 V HN 0.331 nan 8.190 nan 0.000 0.447 242 I N 0.226 120.265 120.570 -0.885 0.000 2.286 242 I HA -0.230 4.088 4.170 0.248 0.000 0.248 242 I C 2.093 177.832 176.117 -0.630 0.000 1.115 242 I CA 1.505 62.264 61.300 -0.902 0.000 1.392 242 I CB -0.484 36.920 38.000 -0.993 0.000 1.065 242 I HN 0.326 nan 8.210 nan 0.000 0.418 243 D N 0.040 120.140 120.400 -0.500 0.000 2.269 243 D HA -0.179 4.609 4.640 0.248 0.000 0.208 243 D C 2.046 178.123 176.300 -0.373 0.000 0.963 243 D CA 0.967 54.729 54.000 -0.396 0.000 0.864 243 D CB 0.018 40.654 40.800 -0.274 0.000 0.936 243 D HN 0.446 nan 8.370 nan 0.000 0.505 244 Q N -1.386 118.206 119.800 -0.346 0.000 2.392 244 Q HA 0.116 4.604 4.340 0.248 0.000 0.219 244 Q C -0.310 175.652 176.000 -0.063 0.000 0.895 244 Q CA -0.076 55.615 55.803 -0.187 0.000 0.929 244 Q CB 0.718 29.378 28.738 -0.131 0.000 1.077 244 Q HN 0.055 nan 8.270 nan 0.000 0.532 245 F N 0.000 119.908 119.950 -0.070 0.000 2.286 245 F HA 0.000 4.673 4.527 0.244 0.000 0.279 245 F CA 0.000 58.019 58.000 0.032 0.000 1.383 245 F CB 0.000 39.093 39.000 0.156 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574