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 1tfx_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcAAN SIPYQVSLNX XSGSHFcGGS LINSQWVVSA AHcYKSRIQV DATA SEQUENCE RLXGEHNIDV LEGNEQFINA AKIITHPNFN GNTLDNDIML IKLSSPATLN DATA SEQUENCE SRVATVSLPR XScAAXAGTE cLISGWGNTK SSGSSYPSLL QcLKAPVLSD DATA SEQUENCE SScKSSYPGQ ITGNMIcVFL EGKDScQGDS GGPVVcNGQX XXXLQGIVSW DATA SEQUENCE GYXGcQKNKP GVYTKVcNYV NWIQQTIAAN 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 0.000 176.098 176.117 -0.032 0.000 1.063 16 I CA 0.000 61.282 61.300 -0.029 0.000 1.566 16 I CB 0.000 37.959 38.000 -0.069 0.000 1.214 17 V N 3.945 123.861 119.914 0.002 0.000 2.567 17 V HA 0.620 4.741 4.120 0.001 0.000 0.289 17 V C 1.245 177.349 176.094 0.018 0.000 1.049 17 V CA 0.518 62.819 62.300 0.001 0.000 0.969 17 V CB 1.327 33.161 31.823 0.018 0.000 0.995 17 V HN 1.126 nan 8.190 nan 0.000 0.471 18 G N 3.233 112.035 108.800 0.004 0.000 2.249 18 G HA2 -0.124 3.836 3.960 0.001 0.000 0.273 18 G HA3 -0.124 3.836 3.960 0.001 0.000 0.273 18 G C 0.422 175.340 174.900 0.029 0.000 1.036 18 G CA 0.386 45.488 45.100 0.005 0.000 0.824 18 G HN 1.348 nan 8.290 nan 0.000 0.504 19 G N -0.863 107.959 108.800 0.036 0.000 2.990 19 G HA2 0.936 4.897 3.960 0.001 0.000 0.208 19 G HA3 0.936 4.897 3.960 0.001 0.000 0.208 19 G C -0.537 174.449 174.900 0.144 0.000 1.334 19 G CA -0.400 44.751 45.100 0.085 0.000 1.024 19 G HN 1.351 nan 8.290 nan 0.000 0.574 20 Y N -2.576 117.702 120.300 -0.036 0.000 2.588 20 Y HA 0.687 5.238 4.550 0.001 0.000 0.343 20 Y C -0.289 175.586 175.900 -0.042 0.000 1.065 20 Y CA -1.485 56.595 58.100 -0.034 0.000 1.038 20 Y CB 0.600 39.044 38.460 -0.026 0.000 1.297 20 Y HN 0.438 nan 8.280 nan 0.000 0.467 21 T N 2.795 117.341 114.554 -0.013 0.000 2.834 21 T HA 0.275 4.626 4.350 0.001 0.000 0.298 21 T C -0.089 174.575 174.700 -0.059 0.000 0.966 21 T CA -0.248 61.804 62.100 -0.080 0.000 1.141 21 T CB -0.614 68.264 68.868 0.017 0.000 0.905 21 T HN 0.779 nan 8.240 nan 0.000 0.535 22 c N 2.956 121.450 118.600 -0.176 0.000 2.605 22 c HA 0.640 5.210 4.570 0.001 0.000 0.404 22 c C 1.458 175.577 174.090 0.048 0.000 1.284 22 c CA -1.450 54.823 56.329 -0.094 0.000 2.199 22 c CB -0.735 41.666 42.510 -0.182 0.000 2.647 22 c HN 1.011 nan 8.230 nan 0.000 0.604 23 A N 2.174 125.017 122.820 0.039 0.000 2.531 23 A HA 0.463 4.784 4.320 0.001 0.000 0.236 23 A C 0.792 178.299 177.584 -0.128 0.000 1.062 23 A CA 0.291 52.322 52.037 -0.011 0.000 0.760 23 A CB -0.174 18.822 19.000 -0.007 0.000 0.995 23 A HN 1.659 nan 8.150 nan 0.000 0.501 24 A N 2.755 125.374 122.820 -0.336 0.000 2.567 24 A HA 0.310 4.631 4.320 0.001 0.000 0.240 24 A C 0.835 178.238 177.584 -0.301 0.000 1.053 24 A CA 0.667 52.277 52.037 -0.712 0.000 0.755 24 A CB -0.893 17.639 19.000 -0.780 0.000 0.978 24 A HN 1.425 nan 8.150 nan 0.000 0.507 25 N N 0.957 119.531 118.700 -0.211 0.000 2.721 25 N HA -0.181 4.560 4.740 0.001 0.000 0.249 25 N C 0.708 176.160 175.510 -0.096 0.000 1.072 25 N CA 0.967 53.955 53.050 -0.104 0.000 0.710 25 N CB -1.050 37.390 38.487 -0.078 0.000 0.993 25 N HN 0.648 nan 8.380 nan 0.000 0.547 26 S N -0.606 115.031 115.700 -0.106 0.000 2.524 26 S HA 0.233 4.704 4.470 0.001 0.000 0.216 26 S C 0.370 174.891 174.600 -0.132 0.000 0.987 26 S CA 0.016 58.164 58.200 -0.086 0.000 0.909 26 S CB 0.383 63.547 63.200 -0.060 0.000 0.781 26 S HN 0.334 nan 8.310 nan 0.000 0.521 27 I N 2.561 122.993 120.570 -0.230 0.000 2.833 27 I HA 0.340 4.511 4.170 0.001 0.000 0.286 27 I C -2.358 173.466 176.117 -0.488 0.000 1.287 27 I CA -2.177 58.823 61.300 -0.499 0.000 1.046 27 I CB 0.565 38.226 38.000 -0.564 0.000 1.612 27 I HN -0.060 nan 8.210 nan 0.000 0.585 28 P HA -0.173 nan 4.420 nan 0.000 0.220 28 P C 1.317 178.577 177.300 -0.067 0.000 1.144 28 P CA 1.621 64.656 63.100 -0.110 0.000 0.800 28 P CB -0.056 31.645 31.700 0.002 0.000 0.772 29 Y N -1.735 118.578 120.300 0.022 0.000 2.523 29 Y HA 0.248 4.799 4.550 0.002 0.000 0.279 29 Y C 1.087 177.010 175.900 0.039 0.000 1.139 29 Y CA -0.760 57.357 58.100 0.029 0.000 1.296 29 Y CB -1.362 37.111 38.460 0.023 0.000 1.045 29 Y HN -0.156 nan 8.280 nan 0.000 0.538 30 Q N 2.763 122.442 119.800 -0.202 0.000 2.297 30 Q HA 0.410 4.750 4.340 0.001 0.000 0.267 30 Q C -0.532 175.531 176.000 0.106 0.000 1.006 30 Q CA -0.340 55.440 55.803 -0.038 0.000 0.896 30 Q CB 1.162 29.774 28.738 -0.209 0.000 1.186 30 Q HN 0.355 nan 8.270 nan 0.000 0.392 31 V N 0.896 120.911 119.914 0.168 0.000 2.914 31 V HA 0.818 4.939 4.120 0.001 0.000 0.314 31 V C -0.656 175.559 176.094 0.202 0.000 1.084 31 V CA -0.794 61.595 62.300 0.149 0.000 0.963 31 V CB 2.070 33.931 31.823 0.064 0.000 1.025 31 V HN 0.713 nan 8.190 nan 0.000 0.432 32 S N 3.000 118.733 115.700 0.055 0.000 2.475 32 S HA 0.738 5.209 4.470 0.001 0.000 0.298 32 S C -0.639 173.872 174.600 -0.150 0.000 1.119 32 S CA -0.736 57.443 58.200 -0.035 0.000 1.085 32 S CB 0.710 63.699 63.200 -0.353 0.000 1.028 32 S HN 0.773 nan 8.310 nan 0.000 0.489 33 L N 5.071 126.121 121.223 -0.289 0.000 2.275 33 L HA 0.538 4.879 4.340 0.001 0.000 0.288 33 L C 0.573 177.196 176.870 -0.412 0.000 1.046 33 L CA -0.617 53.957 54.840 -0.444 0.000 0.805 33 L CB 1.104 42.677 42.059 -0.809 0.000 1.193 33 L HN 0.661 nan 8.230 nan 0.000 0.426 38 G N 1.043 109.870 108.800 0.046 0.000 3.211 38 G HA2 0.148 4.109 3.960 0.001 0.000 0.202 38 G HA3 0.148 4.109 3.960 0.001 0.000 0.202 38 G C -0.008 174.913 174.900 0.035 0.000 1.035 38 G CA 0.487 45.601 45.100 0.024 0.000 0.846 38 G HN 1.792 nan 8.290 nan 0.000 0.464 39 S N -0.914 114.821 115.700 0.059 0.000 2.671 39 S HA 0.614 5.085 4.470 0.001 0.000 0.277 39 S C -0.863 173.805 174.600 0.114 0.000 1.165 39 S CA -0.228 58.010 58.200 0.064 0.000 0.822 39 S CB 1.890 65.115 63.200 0.042 0.000 1.150 39 S HN 1.114 nan 8.310 nan 0.000 0.479 40 H N 0.812 119.875 119.070 -0.012 0.000 2.878 40 H HA 0.447 5.004 4.556 0.002 0.000 0.290 40 H C 0.283 175.650 175.328 0.066 0.000 1.065 40 H CA -0.189 55.828 56.048 -0.053 0.000 1.477 40 H CB 0.130 29.794 29.762 -0.164 0.000 1.484 40 H HN 0.635 nan 8.280 nan 0.000 0.504 41 F N 1.441 121.067 119.950 -0.540 0.000 2.711 41 F HA 0.416 4.944 4.527 0.001 0.000 0.296 41 F C -0.226 175.342 175.800 -0.387 0.000 1.096 41 F CA -0.684 57.104 58.000 -0.354 0.000 1.280 41 F CB -0.010 38.884 39.000 -0.177 0.000 1.060 41 F HN 0.423 nan 8.300 nan 0.000 0.608 42 c N 0.303 118.221 118.600 -1.136 0.000 3.332 42 c HA 0.844 5.415 4.570 0.001 0.000 0.329 42 c C 0.598 174.436 174.090 -0.419 0.000 1.434 42 c CA -0.390 55.559 56.329 -0.634 0.000 1.314 42 c CB 1.241 43.414 42.510 -0.562 0.000 1.664 42 c HN 0.683 nan 8.230 nan 0.000 0.457 43 G N -0.637 108.113 108.800 -0.082 0.000 2.932 43 G HA2 0.870 4.830 3.960 0.001 0.000 0.283 43 G HA3 0.870 4.830 3.960 0.001 0.000 0.283 43 G C -0.515 174.401 174.900 0.027 0.000 1.336 43 G CA 0.054 45.215 45.100 0.102 0.000 1.056 43 G HN 1.460 nan 8.290 nan 0.000 0.522 44 G N -1.836 107.018 108.800 0.092 0.000 2.441 44 G HA2 0.554 4.514 3.960 0.001 0.000 0.294 44 G HA3 0.554 4.514 3.960 0.001 0.000 0.294 44 G C -1.407 173.570 174.900 0.129 0.000 1.393 44 G CA -0.181 44.966 45.100 0.078 0.000 0.796 44 G HN 1.105 nan 8.290 nan 0.000 0.494 45 S N -0.748 115.032 115.700 0.132 0.000 2.547 45 S HA 0.538 5.008 4.470 0.001 0.000 0.281 45 S C -1.012 173.677 174.600 0.148 0.000 1.118 45 S CA -0.542 57.769 58.200 0.185 0.000 0.947 45 S CB 1.869 65.172 63.200 0.172 0.000 1.053 45 S HN 0.893 nan 8.310 nan 0.000 0.482 46 L N 4.615 125.939 121.223 0.168 0.000 2.325 46 L HA 0.435 4.776 4.340 0.001 0.000 0.284 46 L C 0.781 177.721 176.870 0.117 0.000 1.089 46 L CA -0.020 54.902 54.840 0.136 0.000 0.836 46 L CB -0.041 42.094 42.059 0.126 0.000 1.184 46 L HN 0.836 nan 8.230 nan 0.000 0.444 47 I N 1.984 122.618 120.570 0.107 0.000 2.852 47 I HA 0.214 4.385 4.170 0.001 0.000 0.264 47 I C 0.445 176.601 176.117 0.065 0.000 1.179 47 I CA 0.161 61.500 61.300 0.064 0.000 1.480 47 I CB -0.183 37.843 38.000 0.043 0.000 1.111 47 I HN 0.698 nan 8.210 nan 0.000 0.441 48 N N 0.878 119.644 118.700 0.109 0.000 2.710 48 N HA 0.017 4.758 4.740 0.001 0.000 0.257 48 N C 0.402 175.990 175.510 0.130 0.000 1.327 48 N CA 0.225 53.338 53.050 0.105 0.000 0.861 48 N CB 1.607 40.148 38.487 0.091 0.000 1.532 48 N HN 0.030 nan 8.380 nan 0.000 0.499 49 S N 0.170 115.931 115.700 0.101 0.000 2.484 49 S HA -0.253 4.218 4.470 0.001 0.000 0.250 49 S C 1.011 175.661 174.600 0.083 0.000 0.995 49 S CA 1.596 59.846 58.200 0.084 0.000 0.967 49 S CB -0.311 62.927 63.200 0.064 0.000 0.752 49 S HN 0.760 nan 8.310 nan 0.000 0.517 50 Q N -1.406 118.476 119.800 0.137 0.000 2.093 50 Q HA 0.332 4.673 4.340 0.001 0.000 0.217 50 Q C -1.481 174.500 176.000 -0.030 0.000 0.785 50 Q CA -0.504 55.331 55.803 0.054 0.000 1.038 50 Q CB 0.723 29.486 28.738 0.043 0.000 1.190 50 Q HN 0.636 nan 8.270 nan 0.000 0.468 51 W N -0.197 121.101 121.300 -0.003 0.000 3.138 51 W HA 0.587 5.248 4.660 0.001 0.000 0.331 51 W C -1.106 175.414 176.519 0.002 0.000 1.166 51 W CA -0.591 56.749 57.345 -0.008 0.000 1.212 51 W CB 1.776 31.220 29.460 -0.026 0.000 1.399 51 W HN -0.284 nan 8.180 nan 0.000 0.514 52 V N 3.496 123.552 119.914 0.237 0.000 2.604 52 V HA 0.535 4.656 4.120 0.001 0.000 0.305 52 V C -0.584 175.612 176.094 0.169 0.000 1.043 52 V CA -1.094 61.299 62.300 0.155 0.000 0.888 52 V CB 1.807 33.675 31.823 0.075 0.000 0.995 52 V HN 0.285 nan 8.190 nan 0.000 0.429 53 V N 3.600 123.595 119.914 0.135 0.000 2.539 53 V HA 0.767 4.888 4.120 0.001 0.000 0.292 53 V C 0.245 176.389 176.094 0.084 0.000 1.045 53 V CA 0.298 62.670 62.300 0.119 0.000 0.945 53 V CB 1.742 33.625 31.823 0.100 0.000 0.993 53 V HN 0.993 nan 8.190 nan 0.000 0.464 54 S N 2.369 118.108 115.700 0.066 0.000 2.843 54 S HA 0.844 5.315 4.470 0.001 0.000 0.301 54 S C -0.846 173.743 174.600 -0.018 0.000 1.206 54 S CA 0.113 58.322 58.200 0.016 0.000 0.875 54 S CB 1.568 64.761 63.200 -0.012 0.000 1.248 54 S HN 1.125 nan 8.310 nan 0.000 0.555 55 A N 0.553 123.316 122.820 -0.094 0.000 2.303 55 A HA 0.778 5.099 4.320 0.001 0.000 0.317 55 A C 1.110 178.547 177.584 -0.245 0.000 1.149 55 A CA 0.158 52.088 52.037 -0.179 0.000 0.822 55 A CB 0.579 19.392 19.000 -0.311 0.000 1.131 55 A HN 1.352 nan 8.150 nan 0.000 0.493 56 A N 0.906 123.529 122.820 -0.327 0.000 1.930 56 A HA -0.134 4.187 4.320 0.001 0.000 0.217 56 A C 1.711 178.984 177.584 -0.519 0.000 1.175 56 A CA 1.699 53.419 52.037 -0.527 0.000 0.627 56 A CB -0.966 17.406 19.000 -1.046 0.000 0.815 56 A HN 1.075 nan 8.150 nan 0.000 0.443 57 H N -2.367 116.484 119.070 -0.364 0.000 2.563 57 H HA 0.028 4.585 4.556 0.001 0.000 0.272 57 H C 0.896 176.265 175.328 0.068 0.000 1.005 57 H CA 1.070 57.082 56.048 -0.061 0.000 1.171 57 H CB -0.514 29.331 29.762 0.139 0.000 1.351 57 H HN 0.376 nan 8.280 nan 0.000 0.602 58 c N 1.463 119.957 118.600 -0.176 0.000 2.693 58 c HA 0.110 4.681 4.570 0.001 0.000 0.286 58 c C 0.567 174.760 174.090 0.172 0.000 1.277 58 c CA -0.759 55.599 56.329 0.048 0.000 1.705 58 c CB -2.374 40.095 42.510 -0.068 0.000 1.879 58 c HN 0.538 nan 8.230 nan 0.000 0.607 59 Y N 2.982 123.290 120.300 0.013 0.000 2.597 59 Y HA 0.328 4.879 4.550 0.002 0.000 0.336 59 Y C 0.346 176.256 175.900 0.017 0.000 1.216 59 Y CA 0.794 58.905 58.100 0.019 0.000 1.463 59 Y CB 0.164 38.610 38.460 -0.022 0.000 1.303 59 Y HN 0.253 nan 8.280 nan 0.000 0.576 60 K N 2.523 122.191 120.400 -1.219 0.000 2.568 60 K HA 0.185 4.506 4.320 0.001 0.000 0.273 60 K C 0.401 176.383 176.600 -1.030 0.000 0.951 60 K CA -0.097 55.631 56.287 -0.932 0.000 0.854 60 K CB 2.063 34.252 32.500 -0.519 0.000 1.424 60 K HN 0.622 nan 8.250 nan 0.000 0.427 61 S N 0.898 116.268 115.700 -0.550 0.000 2.402 61 S HA -0.033 4.438 4.470 0.001 0.000 0.229 61 S C 0.572 175.083 174.600 -0.147 0.000 1.021 61 S CA 0.527 58.590 58.200 -0.228 0.000 0.974 61 S CB -0.050 63.117 63.200 -0.054 0.000 0.800 61 S HN 0.472 nan 8.310 nan 0.000 0.484 62 R N 0.217 120.623 120.500 -0.156 0.000 2.476 62 R HA 0.731 5.072 4.340 0.001 0.000 0.305 62 R C -1.465 174.794 176.300 -0.069 0.000 0.965 62 R CA -0.290 55.758 56.100 -0.088 0.000 0.867 62 R CB 1.671 31.932 30.300 -0.064 0.000 1.176 62 R HN 0.251 nan 8.270 nan 0.000 0.447 63 I N 1.794 122.348 120.570 -0.027 0.000 2.656 63 I HA 0.215 4.386 4.170 0.001 0.000 0.292 63 I C -0.845 175.283 176.117 0.018 0.000 1.144 63 I CA -0.697 60.624 61.300 0.035 0.000 1.038 63 I CB 2.728 40.764 38.000 0.059 0.000 1.244 63 I HN 0.457 nan 8.210 nan 0.000 0.420 64 Q N 4.987 124.807 119.800 0.033 0.000 2.316 64 Q HA 0.593 4.934 4.340 0.001 0.000 0.264 64 Q C -1.701 174.282 176.000 -0.027 0.000 0.987 64 Q CA -0.685 55.128 55.803 0.016 0.000 0.852 64 Q CB 2.336 31.107 28.738 0.055 0.000 1.287 64 Q HN 0.501 nan 8.270 nan 0.000 0.448 65 V N 5.080 124.967 119.914 -0.045 0.000 2.407 65 V HA 0.402 4.522 4.120 0.001 0.000 0.278 65 V C -0.161 175.851 176.094 -0.137 0.000 1.037 65 V CA -0.573 61.679 62.300 -0.081 0.000 0.900 65 V CB 1.165 32.955 31.823 -0.055 0.000 0.983 65 V HN 0.712 nan 8.190 nan 0.000 0.459 66 R N 5.569 125.945 120.500 -0.207 0.000 2.215 66 R HA 0.545 4.886 4.340 0.001 0.000 0.337 66 R C -1.057 175.111 176.300 -0.221 0.000 1.010 66 R CA -0.506 55.377 56.100 -0.362 0.000 0.871 66 R CB 0.994 31.001 30.300 -0.489 0.000 1.134 66 R HN 0.450 nan 8.270 nan 0.000 0.477 70 E N -0.122 120.116 120.200 0.064 0.000 2.391 70 E HA 0.357 4.708 4.350 0.001 0.000 0.255 70 E C 0.284 177.089 176.600 0.342 0.000 1.187 70 E CA -0.265 56.200 56.400 0.108 0.000 0.941 70 E CB 1.515 31.182 29.700 -0.056 0.000 1.010 70 E HN 0.425 nan 8.360 nan 0.000 0.458 71 H N 0.215 119.420 119.070 0.225 0.000 1.764 71 H HA 0.035 4.592 4.556 0.001 0.000 0.140 71 H C -0.260 175.275 175.328 0.344 0.000 1.105 71 H CA -0.206 56.004 56.048 0.270 0.000 1.101 71 H CB 0.780 30.611 29.762 0.114 0.000 0.739 71 H HN 0.327 nan 8.280 nan 0.000 0.284 72 N N 2.659 121.404 118.700 0.076 0.000 2.609 72 N HA 0.116 4.857 4.740 0.001 0.000 0.234 72 N C 1.081 176.546 175.510 -0.076 0.000 1.001 72 N CA -0.288 52.748 53.050 -0.024 0.000 0.926 72 N CB 0.239 38.726 38.487 -0.000 0.000 1.130 72 N HN 0.556 nan 8.380 nan 0.000 0.510 73 I N -1.200 119.222 120.570 -0.246 0.000 3.164 73 I HA -0.016 4.155 4.170 0.001 0.000 0.278 73 I C -0.078 175.929 176.117 -0.184 0.000 1.320 73 I CA 0.958 62.031 61.300 -0.379 0.000 1.422 73 I CB 0.078 37.636 38.000 -0.736 0.000 1.066 73 I HN 0.121 nan 8.210 nan 0.000 0.503 74 D N 0.830 121.171 120.400 -0.099 0.000 2.379 74 D HA 0.264 4.905 4.640 0.001 0.000 0.208 74 D C 0.323 176.618 176.300 -0.009 0.000 1.065 74 D CA 0.458 54.432 54.000 -0.043 0.000 0.848 74 D CB 1.331 42.116 40.800 -0.026 0.000 0.949 74 D HN 0.222 nan 8.370 nan 0.000 0.509 75 V N 1.670 121.585 119.914 0.001 0.000 2.709 75 V HA 0.202 4.323 4.120 0.001 0.000 0.308 75 V C -0.525 175.600 176.094 0.052 0.000 1.062 75 V CA -1.041 61.276 62.300 0.028 0.000 0.901 75 V CB 2.858 34.700 31.823 0.033 0.000 1.003 75 V HN -0.089 nan 8.190 nan 0.000 0.425 76 L N 4.269 125.530 121.223 0.064 0.000 2.433 76 L HA 0.332 4.673 4.340 0.001 0.000 0.284 76 L C 1.010 177.925 176.870 0.076 0.000 1.120 76 L CA 0.885 55.781 54.840 0.094 0.000 0.879 76 L CB 0.172 42.274 42.059 0.071 0.000 1.232 76 L HN 0.751 nan 8.230 nan 0.000 0.454 77 E N 3.362 123.613 120.200 0.086 0.000 2.447 77 E HA 0.232 4.583 4.350 0.001 0.000 0.195 77 E C 1.412 178.052 176.600 0.067 0.000 1.028 77 E CA 0.562 57.006 56.400 0.074 0.000 0.876 77 E CB 0.233 29.985 29.700 0.085 0.000 0.885 77 E HN 1.018 nan 8.360 nan 0.000 0.500 78 G N 1.330 110.179 108.800 0.082 0.000 2.232 78 G HA2 -0.299 3.662 3.960 0.001 0.000 0.226 78 G HA3 -0.299 3.662 3.960 0.001 0.000 0.226 78 G C 0.865 175.807 174.900 0.071 0.000 0.996 78 G CA 0.371 45.513 45.100 0.070 0.000 0.626 78 G HN 0.263 nan 8.290 nan 0.000 0.509 79 N N 0.928 119.669 118.700 0.069 0.000 2.325 79 N HA 0.306 5.047 4.740 0.001 0.000 0.182 79 N C 0.574 176.119 175.510 0.059 0.000 1.088 79 N CA 0.494 53.577 53.050 0.055 0.000 0.879 79 N CB 0.267 38.777 38.487 0.037 0.000 0.983 79 N HN 0.614 nan 8.380 nan 0.000 0.471 80 E N 0.756 121.002 120.200 0.077 0.000 2.408 80 E HA 0.146 4.497 4.350 0.001 0.000 0.259 80 E C -0.329 176.332 176.600 0.100 0.000 1.110 80 E CA 0.332 56.749 56.400 0.028 0.000 0.929 80 E CB 0.553 30.221 29.700 -0.053 0.000 0.971 80 E HN 0.128 nan 8.360 nan 0.000 0.438 81 Q N 1.151 120.951 119.800 0.001 0.000 2.310 81 Q HA 0.375 4.716 4.340 0.001 0.000 0.270 81 Q C -1.316 174.697 176.000 0.023 0.000 1.025 81 Q CA -0.560 55.304 55.803 0.102 0.000 0.772 81 Q CB 1.238 30.004 28.738 0.046 0.000 1.253 81 Q HN 0.384 nan 8.270 nan 0.000 0.450 82 F N 3.473 123.415 119.950 -0.013 0.000 2.332 82 F HA 0.498 5.026 4.527 0.001 0.000 0.368 82 F C -0.088 175.700 175.800 -0.021 0.000 1.110 82 F CA -0.555 57.433 58.000 -0.020 0.000 1.087 82 F CB 0.579 39.565 39.000 -0.023 0.000 1.235 82 F HN 0.292 nan 8.300 nan 0.000 0.470 83 I N 3.147 123.775 120.570 0.096 0.000 2.545 83 I HA 0.351 4.522 4.170 0.001 0.000 0.292 83 I C -0.481 175.647 176.117 0.019 0.000 1.040 83 I CA -0.956 60.373 61.300 0.047 0.000 1.068 83 I CB 1.778 39.785 38.000 0.013 0.000 1.251 83 I HN 0.352 nan 8.210 nan 0.000 0.424 84 N N 3.189 121.895 118.700 0.009 0.000 2.515 84 N HA 0.527 5.268 4.740 0.001 0.000 0.279 84 N C -0.288 175.196 175.510 -0.043 0.000 1.164 84 N CA -0.385 52.660 53.050 -0.009 0.000 0.982 84 N CB 1.525 40.010 38.487 -0.004 0.000 1.170 84 N HN 0.707 nan 8.380 nan 0.000 0.474 85 A N 0.377 123.167 122.820 -0.050 0.000 2.409 85 A HA 0.525 4.846 4.320 0.001 0.000 0.262 85 A C 0.838 178.371 177.584 -0.085 0.000 1.113 85 A CA 0.006 51.994 52.037 -0.082 0.000 0.790 85 A CB 0.098 19.060 19.000 -0.063 0.000 1.046 85 A HN 0.751 nan 8.150 nan 0.000 0.496 86 A N 2.693 125.436 122.820 -0.130 0.000 2.014 86 A HA 0.327 4.648 4.320 0.001 0.000 0.210 86 A C 0.825 178.347 177.584 -0.105 0.000 1.188 86 A CA 0.818 52.787 52.037 -0.114 0.000 0.731 86 A CB 0.171 19.087 19.000 -0.141 0.000 0.858 86 A HN 0.723 nan 8.150 nan 0.000 0.464 87 K N -0.547 119.762 120.400 -0.151 0.000 2.498 87 K HA 0.692 5.013 4.320 0.001 0.000 0.254 87 K C -1.746 174.813 176.600 -0.068 0.000 0.933 87 K CA -0.287 55.942 56.287 -0.097 0.000 0.806 87 K CB 2.440 34.862 32.500 -0.130 0.000 1.301 87 K HN 0.162 nan 8.250 nan 0.000 0.432 88 I N 3.681 124.280 120.570 0.049 0.000 2.478 88 I HA 0.426 4.597 4.170 0.001 0.000 0.287 88 I C -0.837 175.386 176.117 0.178 0.000 1.042 88 I CA -0.743 60.636 61.300 0.132 0.000 1.067 88 I CB 1.493 39.627 38.000 0.224 0.000 1.233 88 I HN 0.415 nan 8.210 nan 0.000 0.431 89 I N 5.505 126.196 120.570 0.201 0.000 2.411 89 I HA 0.272 4.443 4.170 0.001 0.000 0.284 89 I C 0.288 176.555 176.117 0.251 0.000 1.012 89 I CA -0.479 60.950 61.300 0.215 0.000 1.119 89 I CB 1.963 40.114 38.000 0.253 0.000 1.261 89 I HN 0.554 nan 8.210 nan 0.000 0.448 90 T N 1.174 115.816 114.554 0.147 0.000 2.913 90 T HA 0.238 4.588 4.350 0.001 0.000 0.287 90 T C 0.125 174.918 174.700 0.154 0.000 1.008 90 T CA -0.573 61.588 62.100 0.102 0.000 1.067 90 T CB 1.337 70.161 68.868 -0.073 0.000 0.996 90 T HN 0.410 nan 8.240 nan 0.000 0.513 91 H N 2.514 121.574 119.070 -0.017 0.000 2.964 91 H HA 0.079 4.636 4.556 0.001 0.000 0.328 91 H C -1.610 173.686 175.328 -0.053 0.000 1.030 91 H CA -1.281 54.631 56.048 -0.226 0.000 1.445 91 H CB 1.093 30.569 29.762 -0.476 0.000 1.449 91 H HN 0.434 nan 8.280 nan 0.000 0.581 92 P HA -0.141 nan 4.420 nan 0.000 0.217 92 P C 0.121 177.453 177.300 0.053 0.000 1.151 92 P CA 1.707 64.762 63.100 -0.075 0.000 0.849 92 P CB 0.238 31.850 31.700 -0.146 0.000 0.787 93 N N -1.919 116.891 118.700 0.183 0.000 2.295 93 N HA 0.093 4.834 4.740 0.001 0.000 0.221 93 N C -0.248 175.365 175.510 0.171 0.000 1.129 93 N CA -0.475 52.680 53.050 0.175 0.000 0.836 93 N CB -0.411 38.174 38.487 0.164 0.000 1.040 93 N HN 0.053 nan 8.380 nan 0.000 0.494 94 F N 2.140 122.128 119.950 0.064 0.000 2.571 94 F HA 0.083 4.611 4.527 0.001 0.000 0.384 94 F C 0.303 176.111 175.800 0.013 0.000 1.058 94 F CA -0.547 57.469 58.000 0.027 0.000 1.200 94 F CB 0.238 39.256 39.000 0.030 0.000 1.077 94 F HN 0.029 nan 8.300 nan 0.000 0.558 95 N N 4.649 122.928 118.700 -0.701 0.000 2.457 95 N HA 0.195 4.936 4.740 0.001 0.000 0.250 95 N C 0.987 175.887 175.510 -1.018 0.000 0.982 95 N CA 0.332 52.989 53.050 -0.655 0.000 0.941 95 N CB 1.554 39.849 38.487 -0.320 0.000 1.120 95 N HN 0.905 nan 8.380 nan 0.000 0.505 96 G N 3.319 111.607 108.800 -0.853 0.000 2.498 96 G HA2 -0.223 3.738 3.960 0.001 0.000 0.219 96 G HA3 -0.223 3.738 3.960 0.001 0.000 0.219 96 G C 1.101 175.810 174.900 -0.319 0.000 1.119 96 G CA 0.601 45.371 45.100 -0.550 0.000 0.766 96 G HN 0.587 nan 8.290 nan 0.000 0.552 97 N N -0.395 118.127 118.700 -0.298 0.000 2.420 97 N HA -0.005 4.736 4.740 0.001 0.000 0.185 97 N C 2.359 177.715 175.510 -0.256 0.000 1.033 97 N CA 1.341 54.255 53.050 -0.226 0.000 0.879 97 N CB -0.030 38.356 38.487 -0.169 0.000 1.071 97 N HN 0.270 nan 8.380 nan 0.000 0.437 98 T N -0.973 113.434 114.554 -0.245 0.000 3.067 98 T HA 0.172 4.523 4.350 0.001 0.000 0.261 98 T C 0.890 175.444 174.700 -0.243 0.000 1.110 98 T CA 0.187 62.153 62.100 -0.223 0.000 1.113 98 T CB -0.230 68.555 68.868 -0.138 0.000 0.917 98 T HN 0.200 nan 8.240 nan 0.000 0.499 99 L N 0.184 121.254 121.223 -0.255 0.000 4.291 99 L HA -0.153 4.187 4.340 0.001 0.000 0.413 99 L C -0.071 176.839 176.870 0.067 0.000 1.162 99 L CA 0.337 55.115 54.840 -0.103 0.000 0.961 99 L CB -2.240 39.722 42.059 -0.161 0.000 2.095 99 L HN 0.363 nan 8.230 nan 0.000 0.838 100 D N 1.020 121.407 120.400 -0.021 0.000 2.389 100 D HA 0.316 4.957 4.640 0.001 0.000 0.247 100 D C 0.744 177.106 176.300 0.103 0.000 1.128 100 D CA 0.689 54.723 54.000 0.056 0.000 0.884 100 D CB 0.338 41.141 40.800 0.005 0.000 1.194 100 D HN 0.307 nan 8.370 nan 0.000 0.441 101 N N 1.930 120.710 118.700 0.133 0.000 2.783 101 N HA -0.198 4.543 4.740 0.001 0.000 0.247 101 N C -1.163 174.421 175.510 0.123 0.000 1.089 101 N CA 0.356 53.425 53.050 0.032 0.000 0.690 101 N CB -0.771 37.665 38.487 -0.085 0.000 0.991 101 N HN 0.392 nan 8.380 nan 0.000 0.552 102 D N 1.248 121.762 120.400 0.190 0.000 2.767 102 D HA 0.249 4.889 4.640 0.001 0.000 0.231 102 D C -0.285 175.976 176.300 -0.064 0.000 1.105 102 D CA 0.186 54.293 54.000 0.178 0.000 1.024 102 D CB -0.092 40.906 40.800 0.330 0.000 1.123 102 D HN 0.532 nan 8.370 nan 0.000 0.470 103 I N 0.644 121.104 120.570 -0.183 0.000 2.730 103 I HA 0.503 4.674 4.170 0.001 0.000 0.298 103 I C -1.529 174.576 176.117 -0.021 0.000 1.089 103 I CA -1.053 60.149 61.300 -0.163 0.000 1.041 103 I CB 1.967 39.736 38.000 -0.384 0.000 1.235 103 I HN 0.021 nan 8.210 nan 0.000 0.423 104 M N 7.517 127.168 119.600 0.085 0.000 2.365 104 M HA 0.478 4.959 4.480 0.001 0.000 0.287 104 M C -2.371 174.059 176.300 0.217 0.000 1.154 104 M CA -0.578 54.825 55.300 0.171 0.000 0.941 104 M CB 2.122 34.763 32.600 0.070 0.000 1.704 104 M HN 0.527 nan 8.290 nan 0.000 0.479 105 L N 5.435 126.829 121.223 0.284 0.000 2.322 105 L HA 0.633 4.974 4.340 0.001 0.000 0.281 105 L C -1.045 175.996 176.870 0.285 0.000 1.014 105 L CA -0.574 54.458 54.840 0.319 0.000 0.815 105 L CB 1.969 44.232 42.059 0.340 0.000 1.247 105 L HN 0.668 nan 8.230 nan 0.000 0.421 106 I N 3.596 124.281 120.570 0.193 0.000 2.406 106 I HA 0.338 4.509 4.170 0.001 0.000 0.290 106 I C -0.236 175.715 176.117 -0.277 0.000 0.999 106 I CA -0.644 60.647 61.300 -0.015 0.000 1.124 106 I CB 1.935 39.930 38.000 -0.008 0.000 1.289 106 I HN 0.504 nan 8.210 nan 0.000 0.441 107 K N 7.303 127.325 120.400 -0.631 0.000 2.211 107 K HA 0.535 4.856 4.320 0.001 0.000 0.275 107 K C -0.858 175.436 176.600 -0.511 0.000 1.024 107 K CA -0.593 55.059 56.287 -1.059 0.000 0.887 107 K CB 1.004 32.644 32.500 -1.433 0.000 1.084 107 K HN 0.560 nan 8.250 nan 0.000 0.463 108 L N 3.357 124.345 121.223 -0.393 0.000 2.397 108 L HA 0.062 4.403 4.340 0.001 0.000 0.271 108 L C 1.606 178.370 176.870 -0.178 0.000 1.148 108 L CA -0.315 54.403 54.840 -0.204 0.000 0.825 108 L CB 1.303 43.288 42.059 -0.122 0.000 1.117 108 L HN 0.834 nan 8.230 nan 0.000 0.456 109 S N -0.305 115.327 115.700 -0.114 0.000 2.481 109 S HA 0.004 4.475 4.470 0.001 0.000 0.231 109 S C 0.530 175.095 174.600 -0.058 0.000 0.996 109 S CA -0.069 58.081 58.200 -0.084 0.000 0.942 109 S CB -0.101 63.064 63.200 -0.057 0.000 0.768 109 S HN 0.639 nan 8.310 nan 0.000 0.520 110 S N 1.660 117.331 115.700 -0.049 0.000 2.536 110 S HA 0.584 5.055 4.470 0.001 0.000 0.271 110 S C -3.242 171.346 174.600 -0.021 0.000 1.134 110 S CA -1.418 56.767 58.200 -0.025 0.000 0.897 110 S CB 1.742 64.937 63.200 -0.009 0.000 1.094 110 S HN 0.012 nan 8.310 nan 0.000 0.473 111 P HA 0.310 nan 4.420 nan 0.000 0.268 111 P C -0.758 176.551 177.300 0.015 0.000 1.204 111 P CA -0.093 63.012 63.100 0.008 0.000 0.768 111 P CB 0.273 31.985 31.700 0.020 0.000 0.842 112 A N 3.157 125.990 122.820 0.021 0.000 2.425 112 A HA 0.270 4.591 4.320 0.001 0.000 0.249 112 A C 0.312 177.914 177.584 0.030 0.000 1.084 112 A CA 0.182 52.234 52.037 0.026 0.000 0.781 112 A CB -0.370 18.648 19.000 0.030 0.000 1.019 112 A HN 0.478 nan 8.150 nan 0.000 0.490 113 T N 4.118 118.690 114.554 0.029 0.000 2.738 113 T HA 0.379 4.729 4.350 0.001 0.000 0.294 113 T C 0.348 175.066 174.700 0.030 0.000 0.914 113 T CA 0.289 62.406 62.100 0.029 0.000 1.052 113 T CB -0.623 68.262 68.868 0.028 0.000 0.897 113 T HN 0.409 nan 8.240 nan 0.000 0.522 114 L N 3.610 124.852 121.223 0.032 0.000 2.454 114 L HA 0.524 4.865 4.340 0.001 0.000 0.256 114 L C 0.490 177.378 176.870 0.030 0.000 1.136 114 L CA -0.926 53.935 54.840 0.035 0.000 0.804 114 L CB 0.353 42.436 42.059 0.039 0.000 1.181 114 L HN 0.682 nan 8.230 nan 0.000 0.469 115 N N -0.641 118.078 118.700 0.031 0.000 4.227 115 N HA -0.125 4.616 4.740 0.001 0.000 0.317 115 N C 0.031 175.554 175.510 0.022 0.000 2.222 115 N CA 0.704 53.770 53.050 0.026 0.000 2.762 115 N CB -0.354 38.147 38.487 0.022 0.000 0.349 115 N HN 0.824 nan 8.380 nan 0.000 0.549 116 S N 1.231 116.944 115.700 0.022 0.000 2.557 116 S HA -0.386 4.085 4.470 0.001 0.000 0.240 116 S C 1.236 175.841 174.600 0.008 0.000 1.210 116 S CA 2.237 60.446 58.200 0.014 0.000 2.526 116 S CB -0.777 62.429 63.200 0.009 0.000 1.373 116 S HN 0.705 nan 8.310 nan 0.000 0.497 117 R N 0.072 120.576 120.500 0.007 0.000 2.280 117 R HA 0.360 4.700 4.340 0.001 0.000 0.195 117 R C -0.370 175.933 176.300 0.005 0.000 0.935 117 R CA 0.877 56.976 56.100 -0.001 0.000 1.033 117 R CB 0.700 31.000 30.300 -0.000 0.000 0.964 117 R HN 0.271 nan 8.270 nan 0.000 0.489 118 V N 0.949 120.875 119.914 0.019 0.000 2.419 118 V HA 0.634 4.755 4.120 0.001 0.000 0.287 118 V C -0.848 175.275 176.094 0.049 0.000 1.017 118 V CA -0.770 61.548 62.300 0.031 0.000 0.844 118 V CB 1.403 33.245 31.823 0.030 0.000 1.011 118 V HN 0.171 nan 8.190 nan 0.000 0.429 119 A N 3.163 126.027 122.820 0.074 0.000 2.498 119 A HA 0.941 5.261 4.320 0.001 0.000 0.298 119 A C -0.001 177.672 177.584 0.148 0.000 1.075 119 A CA -0.389 51.707 52.037 0.098 0.000 0.714 119 A CB 1.922 20.981 19.000 0.098 0.000 1.299 119 A HN 0.811 nan 8.150 nan 0.000 0.407 120 T N -1.284 113.339 114.554 0.114 0.000 2.882 120 T HA 0.554 4.904 4.350 0.001 0.000 0.287 120 T C -0.053 174.690 174.700 0.072 0.000 1.014 120 T CA -0.484 61.678 62.100 0.104 0.000 1.049 120 T CB 1.251 70.158 68.868 0.066 0.000 1.001 120 T HN 1.383 nan 8.240 nan 0.000 0.525 121 V N 1.228 121.139 119.914 -0.005 0.000 2.547 121 V HA 0.576 4.697 4.120 0.001 0.000 0.299 121 V C 0.312 176.343 176.094 -0.105 0.000 1.040 121 V CA -0.628 61.568 62.300 -0.173 0.000 0.913 121 V CB 1.962 33.502 31.823 -0.473 0.000 0.992 121 V HN 1.169 nan 8.190 nan 0.000 0.449 122 S N 5.232 120.867 115.700 -0.109 0.000 2.565 122 S HA 0.527 4.997 4.470 0.001 0.000 0.276 122 S C -0.203 174.357 174.600 -0.066 0.000 1.326 122 S CA -0.494 57.666 58.200 -0.067 0.000 1.045 122 S CB 0.313 63.480 63.200 -0.055 0.000 0.918 122 S HN 0.593 nan 8.310 nan 0.000 0.505 123 L N 4.474 125.673 121.223 -0.040 0.000 2.466 123 L HA 0.358 4.699 4.340 0.001 0.000 0.257 123 L C -2.046 174.811 176.870 -0.022 0.000 1.189 123 L CA -2.111 52.715 54.840 -0.024 0.000 0.813 123 L CB 0.164 42.216 42.059 -0.011 0.000 1.118 123 L HN 0.455 nan 8.230 nan 0.000 0.471 124 P HA 0.216 nan 4.420 nan 0.000 0.271 124 P C -0.826 176.469 177.300 -0.008 0.000 1.216 124 P CA -0.154 62.940 63.100 -0.010 0.000 0.771 124 P CB 0.680 32.380 31.700 0.001 0.000 0.864 128 c N 1.825 120.417 118.600 -0.014 0.000 2.580 128 c HA 0.841 5.412 4.570 0.001 0.000 0.371 128 c C 1.447 175.525 174.090 -0.021 0.000 1.308 128 c CA 0.313 56.633 56.329 -0.015 0.000 2.428 128 c CB 0.108 42.608 42.510 -0.016 0.000 2.529 128 c HN 1.140 nan 8.230 nan 0.000 0.657 129 A N 1.117 123.921 122.820 -0.027 0.000 2.310 129 A HA 0.694 5.015 4.320 0.001 0.000 0.299 129 A C 0.170 177.733 177.584 -0.034 0.000 1.147 129 A CA 0.012 52.028 52.037 -0.035 0.000 0.818 129 A CB 0.326 19.297 19.000 -0.048 0.000 1.096 129 A HN 1.235 nan 8.150 nan 0.000 0.495 133 G N 0.718 109.482 108.800 -0.060 0.000 2.254 133 G HA2 -0.076 3.885 3.960 0.001 0.000 0.225 133 G HA3 -0.076 3.885 3.960 0.001 0.000 0.225 133 G C 0.540 175.410 174.900 -0.050 0.000 1.003 133 G CA 0.478 45.548 45.100 -0.051 0.000 0.622 133 G HN 1.740 nan 8.290 nan 0.000 0.507 134 T N 1.532 116.053 114.554 -0.054 0.000 2.902 134 T HA 0.394 4.744 4.350 0.001 0.000 0.301 134 T C 0.283 174.947 174.700 -0.060 0.000 1.012 134 T CA 0.793 62.863 62.100 -0.050 0.000 1.151 134 T CB 1.573 70.410 68.868 -0.051 0.000 0.946 134 T HN 0.518 nan 8.240 nan 0.000 0.542 135 E N 1.687 121.863 120.200 -0.040 0.000 2.259 135 E HA 0.384 4.735 4.350 0.001 0.000 0.281 135 E C -0.758 175.821 176.600 -0.035 0.000 1.027 135 E CA -0.679 55.701 56.400 -0.032 0.000 0.838 135 E CB 0.389 30.088 29.700 -0.000 0.000 1.066 135 E HN 0.687 nan 8.360 nan 0.000 0.401 136 c N 3.222 121.794 118.600 -0.047 0.000 2.973 136 c HA 0.648 5.219 4.570 0.001 0.000 0.329 136 c C -1.077 173.005 174.090 -0.013 0.000 1.327 136 c CA -0.957 55.342 56.329 -0.050 0.000 1.632 136 c CB 0.975 43.418 42.510 -0.112 0.000 2.098 136 c HN 0.757 nan 8.230 nan 0.000 0.469 137 L N 1.566 122.787 121.223 -0.002 0.000 2.381 137 L HA 0.748 5.089 4.340 0.001 0.000 0.274 137 L C -1.098 175.780 176.870 0.014 0.000 0.988 137 L CA -0.206 54.653 54.840 0.031 0.000 0.824 137 L CB 0.916 43.017 42.059 0.069 0.000 1.263 137 L HN 0.613 nan 8.230 nan 0.000 0.410 138 I N 4.096 124.669 120.570 0.004 0.000 2.389 138 I HA 0.580 4.751 4.170 0.001 0.000 0.288 138 I C -0.330 175.770 176.117 -0.027 0.000 0.999 138 I CA -0.370 60.935 61.300 0.010 0.000 1.129 138 I CB 1.806 39.827 38.000 0.035 0.000 1.288 138 I HN 0.695 nan 8.210 nan 0.000 0.444 139 S N 3.750 119.424 115.700 -0.043 0.000 2.568 139 S HA 1.017 5.488 4.470 0.001 0.000 0.293 139 S C -0.383 174.105 174.600 -0.186 0.000 1.089 139 S CA -0.813 57.286 58.200 -0.167 0.000 0.945 139 S CB 2.531 65.586 63.200 -0.242 0.000 1.077 139 S HN 1.060 nan 8.310 nan 0.000 0.485 140 G N -0.060 108.540 108.800 -0.334 0.000 2.338 140 G HA2 0.385 4.346 3.960 0.001 0.000 0.295 140 G HA3 0.385 4.346 3.960 0.001 0.000 0.295 140 G C -1.276 173.394 174.900 -0.383 0.000 1.461 140 G CA -0.872 44.046 45.100 -0.304 0.000 0.817 140 G HN 0.652 nan 8.290 nan 0.000 0.556 141 W N 1.482 122.722 121.300 -0.099 0.000 3.269 141 W HA 0.393 5.053 4.660 0.001 0.000 0.413 141 W C 1.009 177.508 176.519 -0.032 0.000 1.057 141 W CA -0.106 57.128 57.345 -0.185 0.000 1.953 141 W CB 0.722 29.884 29.460 -0.497 0.000 1.053 141 W HN 0.780 nan 8.180 nan 0.000 0.753 142 G N 1.088 110.005 108.800 0.194 0.000 2.563 142 G HA2 -0.039 3.921 3.960 0.001 0.000 0.283 142 G HA3 -0.039 3.921 3.960 0.001 0.000 0.283 142 G C -0.029 174.861 174.900 -0.016 0.000 1.309 142 G CA -0.488 44.755 45.100 0.239 0.000 1.022 142 G HN -0.032 nan 8.290 nan 0.000 0.501 143 N N -0.849 117.717 118.700 -0.223 0.000 2.412 143 N HA 0.025 4.766 4.740 0.001 0.000 0.254 143 N C 1.528 176.842 175.510 -0.327 0.000 1.232 143 N CA 0.718 53.307 53.050 -0.768 0.000 0.880 143 N CB 1.023 39.173 38.487 -0.561 0.000 1.076 143 N HN 0.443 nan 8.380 nan 0.000 0.458 144 T N -0.533 113.829 114.554 -0.319 0.000 3.022 144 T HA 0.203 4.554 4.350 0.001 0.000 0.250 144 T C 0.402 175.038 174.700 -0.106 0.000 1.060 144 T CA 0.259 62.265 62.100 -0.156 0.000 1.013 144 T CB 0.167 68.961 68.868 -0.124 0.000 0.982 144 T HN 0.317 nan 8.240 nan 0.000 0.508 145 K N 2.186 122.512 120.400 -0.124 0.000 2.213 145 K HA 0.392 4.713 4.320 0.001 0.000 0.270 145 K C 0.842 177.427 176.600 -0.025 0.000 1.002 145 K CA -0.183 56.069 56.287 -0.058 0.000 0.868 145 K CB 1.559 34.032 32.500 -0.046 0.000 1.093 145 K HN 0.233 nan 8.250 nan 0.000 0.454 146 S N 0.418 116.118 115.700 -0.000 0.000 2.461 146 S HA -0.102 4.369 4.470 0.001 0.000 0.228 146 S C 1.730 176.349 174.600 0.032 0.000 1.005 146 S CA 0.890 59.105 58.200 0.024 0.000 0.942 146 S CB 0.221 63.439 63.200 0.030 0.000 0.776 146 S HN 0.492 nan 8.310 nan 0.000 0.514 147 S N 0.844 116.558 115.700 0.023 0.000 2.694 147 S HA 0.504 4.975 4.470 0.001 0.000 0.225 147 S C 1.258 175.877 174.600 0.032 0.000 1.012 147 S CA 0.360 58.577 58.200 0.029 0.000 0.896 147 S CB -0.540 62.674 63.200 0.023 0.000 0.838 147 S HN 0.640 nan 8.310 nan 0.000 0.604 148 G N 0.754 109.569 108.800 0.025 0.000 2.582 148 G HA2 0.542 4.503 3.960 0.001 0.000 0.232 148 G HA3 0.542 4.503 3.960 0.001 0.000 0.232 148 G C -0.886 174.039 174.900 0.041 0.000 1.458 148 G CA -0.263 44.858 45.100 0.035 0.000 1.062 148 G HN 0.475 nan 8.290 nan 0.000 0.566 149 S N -1.351 114.384 115.700 0.059 0.000 2.538 149 S HA 0.679 5.150 4.470 0.001 0.000 0.288 149 S C -0.781 173.854 174.600 0.058 0.000 1.108 149 S CA -0.428 57.829 58.200 0.096 0.000 0.971 149 S CB 1.728 65.063 63.200 0.225 0.000 1.041 149 S HN 0.819 nan 8.310 nan 0.000 0.483 150 S N 2.129 117.776 115.700 -0.088 0.000 2.590 150 S HA 0.519 4.990 4.470 0.001 0.000 0.286 150 S C -2.274 172.133 174.600 -0.321 0.000 1.147 150 S CA -0.512 57.648 58.200 -0.067 0.000 0.963 150 S CB 0.309 63.471 63.200 -0.063 0.000 1.124 150 S HN 0.540 nan 8.310 nan 0.000 0.458 151 Y N 4.714 125.039 120.300 0.040 0.000 2.328 151 Y HA 0.507 5.057 4.550 0.001 0.000 0.337 151 Y C -1.720 174.202 175.900 0.038 0.000 0.966 151 Y CA -1.742 56.387 58.100 0.048 0.000 1.136 151 Y CB 1.234 39.731 38.460 0.060 0.000 1.170 151 Y HN 0.492 nan 8.280 nan 0.000 0.470 152 P HA 0.166 nan 4.420 nan 0.000 0.275 152 P C -0.109 177.268 177.300 0.127 0.000 1.228 152 P CA -0.191 62.950 63.100 0.069 0.000 0.786 152 P CB 1.936 33.642 31.700 0.009 0.000 0.927 153 S N 0.996 116.743 115.700 0.079 0.000 2.458 153 S HA 0.102 4.573 4.470 0.001 0.000 0.223 153 S C 1.064 175.729 174.600 0.108 0.000 1.019 153 S CA 0.135 58.372 58.200 0.061 0.000 0.937 153 S CB -0.149 63.059 63.200 0.013 0.000 0.788 153 S HN 0.377 nan 8.310 nan 0.000 0.511 154 L N 2.101 123.340 121.223 0.026 0.000 2.343 154 L HA 0.442 4.783 4.340 0.001 0.000 0.275 154 L C -0.281 176.473 176.870 -0.194 0.000 1.056 154 L CA -0.947 53.807 54.840 -0.144 0.000 0.804 154 L CB 0.803 42.718 42.059 -0.239 0.000 1.203 154 L HN 0.151 nan 8.230 nan 0.000 0.440 155 L N 3.207 124.192 121.223 -0.398 0.000 2.513 155 L HA 0.045 4.386 4.340 0.001 0.000 0.272 155 L C -0.055 176.525 176.870 -0.482 0.000 1.187 155 L CA 0.685 55.071 54.840 -0.756 0.000 0.895 155 L CB 0.105 41.771 42.059 -0.654 0.000 1.147 155 L HN 0.493 nan 8.230 nan 0.000 0.483 156 Q N 4.200 123.700 119.800 -0.500 0.000 2.226 156 Q HA 0.462 4.803 4.340 0.001 0.000 0.256 156 Q C -0.951 174.791 176.000 -0.431 0.000 0.962 156 Q CA -0.410 55.163 55.803 -0.385 0.000 0.887 156 Q CB 1.973 30.551 28.738 -0.265 0.000 1.282 156 Q HN 0.731 nan 8.270 nan 0.000 0.449 157 c N 1.421 119.683 118.600 -0.564 0.000 2.707 157 c HA 0.815 5.386 4.570 0.001 0.000 0.313 157 c C -0.832 173.022 174.090 -0.393 0.000 1.209 157 c CA -0.578 55.415 56.329 -0.560 0.000 1.635 157 c CB 1.706 43.694 42.510 -0.870 0.000 2.206 157 c HN 0.782 nan 8.230 nan 0.000 0.485 158 L N 2.358 123.519 121.223 -0.103 0.000 2.513 158 L HA 0.519 4.860 4.340 0.001 0.000 0.261 158 L C -1.207 175.749 176.870 0.143 0.000 0.945 158 L CA -0.168 54.724 54.840 0.088 0.000 0.848 158 L CB 1.386 43.493 42.059 0.081 0.000 1.334 158 L HN 0.637 nan 8.230 nan 0.000 0.407 159 K N 3.973 124.504 120.400 0.218 0.000 2.265 159 K HA 0.881 5.202 4.320 0.001 0.000 0.267 159 K C -1.051 175.700 176.600 0.251 0.000 0.994 159 K CA -0.441 55.956 56.287 0.183 0.000 0.860 159 K CB 1.763 34.367 32.500 0.172 0.000 1.099 159 K HN 0.674 nan 8.250 nan 0.000 0.448 160 A N 4.193 127.080 122.820 0.111 0.000 2.515 160 A HA 0.667 4.988 4.320 0.001 0.000 0.298 160 A C -2.825 174.645 177.584 -0.190 0.000 1.059 160 A CA -1.551 50.452 52.037 -0.057 0.000 0.698 160 A CB 1.610 20.529 19.000 -0.135 0.000 1.289 160 A HN 0.445 nan 8.150 nan 0.000 0.404 161 P HA 0.448 nan 4.420 nan 0.000 0.290 161 P C -0.533 176.618 177.300 -0.249 0.000 1.283 161 P CA -0.377 62.588 63.100 -0.225 0.000 0.869 161 P CB 1.575 33.167 31.700 -0.180 0.000 1.100 162 V N 3.649 123.458 119.914 -0.175 0.000 2.521 162 V HA 0.023 4.144 4.120 0.001 0.000 0.286 162 V C 1.146 177.163 176.094 -0.129 0.000 1.034 162 V CA 0.125 62.333 62.300 -0.154 0.000 1.045 162 V CB -0.169 31.586 31.823 -0.113 0.000 0.974 162 V HN 0.368 nan 8.190 nan 0.000 0.480 163 L N 4.042 125.193 121.223 -0.120 0.000 2.468 163 L HA 0.432 4.773 4.340 0.001 0.000 0.254 163 L C 0.865 177.698 176.870 -0.062 0.000 1.171 163 L CA -0.275 54.509 54.840 -0.094 0.000 0.809 163 L CB 1.261 43.266 42.059 -0.089 0.000 1.155 163 L HN 0.793 nan 8.230 nan 0.000 0.473 164 S N -1.652 114.019 115.700 -0.048 0.000 2.610 164 S HA 0.037 4.508 4.470 0.001 0.000 0.273 164 S C 0.480 175.065 174.600 -0.024 0.000 1.274 164 S CA -0.632 57.548 58.200 -0.033 0.000 1.023 164 S CB 1.546 64.729 63.200 -0.028 0.000 0.962 164 S HN 0.681 nan 8.310 nan 0.000 0.523 165 D N 1.693 122.084 120.400 -0.015 0.000 2.182 165 D HA -0.169 4.472 4.640 0.001 0.000 0.201 165 D C 2.036 178.334 176.300 -0.002 0.000 0.986 165 D CA 1.881 55.879 54.000 -0.004 0.000 0.847 165 D CB -0.323 40.477 40.800 -0.001 0.000 0.942 165 D HN 0.594 nan 8.370 nan 0.000 0.467 166 S N -0.531 115.164 115.700 -0.008 0.000 2.354 166 S HA -0.233 4.238 4.470 0.001 0.000 0.219 166 S C 2.194 176.785 174.600 -0.015 0.000 1.035 166 S CA 2.773 60.968 58.200 -0.009 0.000 1.037 166 S CB -0.911 62.282 63.200 -0.011 0.000 0.956 166 S HN 0.415 nan 8.310 nan 0.000 0.428 167 S N 0.481 116.166 115.700 -0.025 0.000 2.370 167 S HA -0.168 4.302 4.470 0.001 0.000 0.226 167 S C 2.307 176.878 174.600 -0.049 0.000 1.033 167 S CA 1.247 59.423 58.200 -0.039 0.000 1.011 167 S CB -1.702 61.471 63.200 -0.044 0.000 0.852 167 S HN 0.736 nan 8.310 nan 0.000 0.457 168 c N 2.164 120.746 118.600 -0.029 0.000 2.413 168 c HA -0.012 4.558 4.570 0.001 0.000 0.277 168 c C 2.795 176.902 174.090 0.028 0.000 1.228 168 c CA 1.377 57.705 56.329 -0.003 0.000 1.731 168 c CB -1.273 41.247 42.510 0.016 0.000 2.042 168 c HN 0.664 nan 8.230 nan 0.000 0.468 169 K N 0.682 121.100 120.400 0.030 0.000 2.211 169 K HA -0.094 4.227 4.320 0.001 0.000 0.203 169 K C 2.113 178.728 176.600 0.024 0.000 1.050 169 K CA 1.770 58.087 56.287 0.050 0.000 0.945 169 K CB -0.099 32.424 32.500 0.039 0.000 0.732 169 K HN 0.709 nan 8.250 nan 0.000 0.451 170 S N 0.038 115.728 115.700 -0.016 0.000 2.414 170 S HA -0.024 4.447 4.470 0.001 0.000 0.227 170 S C 2.004 176.549 174.600 -0.092 0.000 1.022 170 S CA 0.809 58.988 58.200 -0.035 0.000 0.958 170 S CB 0.089 63.268 63.200 -0.035 0.000 0.797 170 S HN 0.044 nan 8.310 nan 0.000 0.493 171 S N 0.534 116.130 115.700 -0.173 0.000 2.383 171 S HA 0.069 4.540 4.470 0.001 0.000 0.227 171 S C -0.244 174.003 174.600 -0.590 0.000 1.026 171 S CA 0.786 58.734 58.200 -0.420 0.000 0.981 171 S CB -0.266 62.598 63.200 -0.560 0.000 0.818 171 S HN 0.655 nan 8.310 nan 0.000 0.472 172 Y N 0.947 121.214 120.300 -0.055 0.000 2.748 172 Y HA 0.416 4.967 4.550 0.001 0.000 0.359 172 Y C -2.943 172.976 175.900 0.033 0.000 1.030 172 Y CA -3.280 54.803 58.100 -0.030 0.000 1.169 172 Y CB 0.145 38.595 38.460 -0.017 0.000 1.127 172 Y HN 0.021 nan 8.280 nan 0.000 0.644 173 P HA 0.119 nan 4.420 nan 0.000 0.264 173 P C 1.030 178.403 177.300 0.122 0.000 1.193 173 P CA 1.323 64.487 63.100 0.106 0.000 0.763 173 P CB 0.874 32.619 31.700 0.075 0.000 0.810 174 G N 3.061 111.919 108.800 0.096 0.000 2.189 174 G HA2 -0.336 3.624 3.960 0.001 0.000 0.267 174 G HA3 -0.336 3.624 3.960 0.001 0.000 0.267 174 G C 0.702 175.655 174.900 0.089 0.000 0.975 174 G CA 0.269 45.416 45.100 0.079 0.000 0.644 174 G HN 0.594 nan 8.290 nan 0.000 0.537 175 Q N -0.784 119.101 119.800 0.141 0.000 2.217 175 Q HA 0.383 4.723 4.340 0.001 0.000 0.217 175 Q C 0.294 176.422 176.000 0.214 0.000 0.844 175 Q CA -0.189 55.703 55.803 0.149 0.000 0.957 175 Q CB 1.057 29.896 28.738 0.168 0.000 1.127 175 Q HN 0.471 nan 8.270 nan 0.000 0.503 176 I N 2.261 122.941 120.570 0.184 0.000 2.330 176 I HA 0.172 4.343 4.170 0.001 0.000 0.289 176 I C 0.857 177.039 176.117 0.110 0.000 1.001 176 I CA -0.152 61.249 61.300 0.169 0.000 1.193 176 I CB 0.994 39.078 38.000 0.140 0.000 1.345 176 I HN 0.051 nan 8.210 nan 0.000 0.461 177 T N 1.763 116.383 114.554 0.109 0.000 2.849 177 T HA 0.414 4.765 4.350 0.001 0.000 0.276 177 T C 1.223 175.955 174.700 0.054 0.000 0.971 177 T CA -0.171 61.970 62.100 0.069 0.000 0.949 177 T CB 1.445 70.353 68.868 0.066 0.000 1.093 177 T HN 0.672 nan 8.240 nan 0.000 0.545 178 G N -0.173 108.644 108.800 0.027 0.000 2.920 178 G HA2 0.020 3.981 3.960 0.001 0.000 0.208 178 G HA3 0.020 3.981 3.960 0.001 0.000 0.208 178 G C 0.904 175.807 174.900 0.006 0.000 1.159 178 G CA -0.301 44.804 45.100 0.009 0.000 0.784 178 G HN 0.707 nan 8.290 nan 0.000 0.535 179 N N 0.329 119.050 118.700 0.034 0.000 2.251 179 N HA 0.261 5.002 4.740 0.001 0.000 0.217 179 N C -0.030 175.553 175.510 0.121 0.000 1.124 179 N CA 0.210 53.298 53.050 0.064 0.000 0.843 179 N CB 0.555 39.100 38.487 0.098 0.000 1.024 179 N HN 0.313 nan 8.380 nan 0.000 0.501 180 M N 0.824 120.479 119.600 0.093 0.000 2.518 180 M HA 0.546 5.027 4.480 0.001 0.000 0.300 180 M C -0.821 175.510 176.300 0.053 0.000 1.175 180 M CA -0.828 54.525 55.300 0.089 0.000 0.890 180 M CB 3.010 35.669 32.600 0.097 0.000 1.710 180 M HN -0.120 nan 8.290 nan 0.000 0.453 181 I N -1.651 118.949 120.570 0.050 0.000 2.686 181 I HA 0.628 4.799 4.170 0.001 0.000 0.295 181 I C -1.229 174.916 176.117 0.046 0.000 1.114 181 I CA -0.750 60.568 61.300 0.030 0.000 1.038 181 I CB 1.957 39.966 38.000 0.014 0.000 1.238 181 I HN 0.597 nan 8.210 nan 0.000 0.420 182 c N 4.773 123.380 118.600 0.012 0.000 2.369 182 c HA 0.651 5.222 4.570 0.001 0.000 0.358 182 c C 0.357 174.439 174.090 -0.013 0.000 1.274 182 c CA -0.267 56.076 56.329 0.024 0.000 1.935 182 c CB 0.723 43.230 42.510 -0.005 0.000 2.431 182 c HN 0.546 nan 8.230 nan 0.000 0.545 183 V N 4.759 124.689 119.914 0.028 0.000 2.357 183 V HA 0.369 4.490 4.120 0.001 0.000 0.281 183 V C -0.722 175.314 176.094 -0.097 0.000 1.015 183 V CA -0.275 61.928 62.300 -0.161 0.000 0.827 183 V CB 0.343 31.871 31.823 -0.492 0.000 1.018 183 V HN 0.685 nan 8.190 nan 0.000 0.432 184 F N 4.086 124.046 119.950 0.017 0.000 2.404 184 F HA 0.466 4.993 4.527 0.002 0.000 0.354 184 F C 1.248 177.047 175.800 -0.001 0.000 1.122 184 F CA -0.698 57.305 58.000 0.005 0.000 1.080 184 F CB 1.458 40.462 39.000 0.008 0.000 1.131 184 F HN 0.305 nan 8.300 nan 0.000 0.471 185 L N 2.440 123.728 121.223 0.109 0.000 2.353 185 L HA -0.154 4.187 4.340 0.001 0.000 0.220 185 L C 2.006 178.918 176.870 0.070 0.000 1.133 185 L CA 0.897 55.768 54.840 0.052 0.000 0.798 185 L CB -0.337 41.729 42.059 0.012 0.000 0.922 185 L HN 0.631 nan 8.230 nan 0.000 0.445 186 E N 0.816 121.082 120.200 0.112 0.000 2.489 186 E HA 0.109 4.460 4.350 0.001 0.000 0.193 186 E C 0.887 177.528 176.600 0.067 0.000 1.057 186 E CA 0.569 57.012 56.400 0.072 0.000 0.866 186 E CB -0.257 29.477 29.700 0.057 0.000 0.916 186 E HN 0.264 nan 8.360 nan 0.000 0.500 187 G N 2.472 111.336 108.800 0.107 0.000 3.284 187 G HA2 -0.300 3.661 3.960 0.001 0.000 0.665 187 G HA3 -0.300 3.661 3.960 0.001 0.000 0.665 187 G C -0.567 174.368 174.900 0.060 0.000 0.894 187 G CA 0.147 45.304 45.100 0.095 0.000 0.838 187 G HN 0.274 nan 8.290 nan 0.000 0.501 188 K N 0.588 121.020 120.400 0.054 0.000 7.510 188 K HA -0.027 4.294 4.320 0.001 0.000 0.590 188 K C -0.192 176.528 176.600 0.199 0.000 2.589 188 K CA 1.467 57.814 56.287 0.100 0.000 2.013 188 K CB -0.069 32.463 32.500 0.053 0.000 1.993 188 K HN 1.173 nan 8.250 nan 0.000 0.280 189 D N -0.905 119.591 120.400 0.161 0.000 2.890 189 D HA 0.213 4.854 4.640 0.001 0.000 0.306 189 D C -1.331 175.046 176.300 0.127 0.000 1.280 189 D CA 0.230 54.328 54.000 0.163 0.000 0.742 189 D CB 0.908 41.788 40.800 0.134 0.000 1.266 189 D HN 0.432 nan 8.370 nan 0.000 0.433 190 S N -0.550 115.231 115.700 0.135 0.000 2.713 190 S HA 0.830 5.300 4.470 0.001 0.000 0.283 190 S C -0.071 174.578 174.600 0.080 0.000 1.161 190 S CA -0.538 57.727 58.200 0.109 0.000 0.999 190 S CB 1.702 64.986 63.200 0.140 0.000 1.039 190 S HN 0.727 nan 8.310 nan 0.000 0.548 191 c N -0.249 118.401 118.600 0.082 0.000 3.336 191 c HA 0.525 5.096 4.570 0.001 0.000 0.339 191 c C -1.294 172.884 174.090 0.147 0.000 1.468 191 c CA -0.528 55.858 56.329 0.094 0.000 1.287 191 c CB 1.103 43.646 42.510 0.055 0.000 1.682 191 c HN 1.000 nan 8.230 nan 0.000 0.451 192 Q N 0.822 120.734 119.800 0.186 0.000 2.308 192 Q HA 0.389 4.730 4.340 0.001 0.000 0.313 192 Q C 0.964 177.180 176.000 0.361 0.000 1.075 192 Q CA 2.212 58.170 55.803 0.259 0.000 0.995 192 Q CB 0.006 28.909 28.738 0.274 0.000 1.107 192 Q HN 1.477 nan 8.270 nan 0.000 0.380 193 G N 2.590 111.581 108.800 0.317 0.000 2.231 193 G HA2 -0.194 3.767 3.960 0.001 0.000 0.206 193 G HA3 -0.194 3.767 3.960 0.001 0.000 0.206 193 G C 0.466 175.596 174.900 0.384 0.000 0.996 193 G CA 0.082 45.419 45.100 0.394 0.000 0.645 193 G HN 0.605 nan 8.290 nan 0.000 0.498 194 D N 0.996 121.553 120.400 0.262 0.000 2.346 194 D HA 0.206 4.846 4.640 0.001 0.000 0.206 194 D C 1.428 177.823 176.300 0.158 0.000 1.001 194 D CA 0.684 54.806 54.000 0.204 0.000 0.871 194 D CB 0.118 41.006 40.800 0.146 0.000 0.943 194 D HN 0.324 nan 8.370 nan 0.000 0.518 195 S N -0.433 115.357 115.700 0.151 0.000 2.593 195 S HA 0.200 4.670 4.470 0.001 0.000 0.303 195 S C 1.590 176.204 174.600 0.022 0.000 1.267 195 S CA 1.055 59.320 58.200 0.108 0.000 1.047 195 S CB 0.604 63.912 63.200 0.181 0.000 0.777 195 S HN 0.506 nan 8.310 nan 0.000 0.498 196 G N 2.098 110.898 108.800 0.001 0.000 2.234 196 G HA2 -0.222 3.739 3.960 0.001 0.000 0.260 196 G HA3 -0.222 3.739 3.960 0.001 0.000 0.260 196 G C 0.482 175.417 174.900 0.058 0.000 0.987 196 G CA 0.178 45.272 45.100 -0.010 0.000 0.625 196 G HN 1.190 nan 8.290 nan 0.000 0.532 197 G N 0.692 109.550 108.800 0.097 0.000 2.664 197 G HA2 0.503 4.464 3.960 0.001 0.000 0.242 197 G HA3 0.503 4.464 3.960 0.001 0.000 0.242 197 G C -2.102 172.883 174.900 0.142 0.000 1.225 197 G CA -0.028 45.147 45.100 0.124 0.000 0.849 197 G HN 0.371 nan 8.290 nan 0.000 0.581 198 P HA 0.391 nan 4.420 nan 0.000 0.288 198 P C -0.735 176.623 177.300 0.096 0.000 1.267 198 P CA -0.600 62.583 63.100 0.139 0.000 0.815 198 P CB 1.846 33.697 31.700 0.251 0.000 0.989 199 V N 4.147 124.075 119.914 0.023 0.000 2.357 199 V HA 0.246 4.367 4.120 0.001 0.000 0.281 199 V C -0.160 175.890 176.094 -0.074 0.000 1.015 199 V CA -0.594 61.661 62.300 -0.075 0.000 0.827 199 V CB 1.779 33.458 31.823 -0.239 0.000 1.018 199 V HN 0.247 nan 8.190 nan 0.000 0.432 200 V N 4.066 123.949 119.914 -0.052 0.000 2.417 200 V HA 0.519 4.640 4.120 0.001 0.000 0.291 200 V C -0.184 175.875 176.094 -0.058 0.000 1.024 200 V CA -0.377 61.873 62.300 -0.084 0.000 0.861 200 V CB 1.663 33.411 31.823 -0.126 0.000 0.985 200 V HN 0.960 nan 8.190 nan 0.000 0.436 201 c N 3.811 122.371 118.600 -0.068 0.000 2.431 201 c HA 0.534 5.105 4.570 0.001 0.000 0.321 201 c C 0.422 174.486 174.090 -0.044 0.000 1.202 201 c CA -1.190 55.108 56.329 -0.051 0.000 1.398 201 c CB 0.571 43.044 42.510 -0.062 0.000 2.047 201 c HN 0.955 nan 8.230 nan 0.000 0.465 202 N N 1.511 120.194 118.700 -0.028 0.000 2.727 202 N HA -0.150 4.591 4.740 0.001 0.000 0.249 202 N C 1.050 176.542 175.510 -0.030 0.000 1.048 202 N CA 2.015 55.051 53.050 -0.023 0.000 0.714 202 N CB -1.295 37.177 38.487 -0.024 0.000 0.959 202 N HN 1.788 nan 8.380 nan 0.000 0.544 203 G N -1.826 106.953 108.800 -0.036 0.000 2.175 203 G HA2 -0.373 3.588 3.960 0.001 0.000 0.265 203 G HA3 -0.373 3.588 3.960 0.001 0.000 0.265 203 G C 0.106 174.953 174.900 -0.087 0.000 0.979 203 G CA 1.175 46.244 45.100 -0.053 0.000 0.663 203 G HN 0.625 nan 8.290 nan 0.000 0.533 210 Q N 2.707 122.479 119.800 -0.047 0.000 2.378 210 Q HA 0.513 4.854 4.340 0.001 0.000 0.229 210 Q C 0.515 176.514 176.000 -0.002 0.000 0.882 210 Q CA 0.779 56.567 55.803 -0.025 0.000 0.936 210 Q CB 1.982 30.689 28.738 -0.052 0.000 1.092 210 Q HN 0.776 nan 8.270 nan 0.000 0.535 211 G N 0.275 109.068 108.800 -0.011 0.000 2.660 211 G HA2 0.679 4.640 3.960 0.001 0.000 0.294 211 G HA3 0.679 4.640 3.960 0.001 0.000 0.294 211 G C -1.371 173.608 174.900 0.132 0.000 1.369 211 G CA -0.516 44.615 45.100 0.052 0.000 0.912 211 G HN 0.011 nan 8.290 nan 0.000 0.479 212 I N 1.040 121.747 120.570 0.229 0.000 2.447 212 I HA 0.222 4.393 4.170 0.001 0.000 0.287 212 I C 0.022 176.306 176.117 0.278 0.000 1.023 212 I CA -1.000 60.424 61.300 0.207 0.000 1.083 212 I CB 2.315 40.383 38.000 0.112 0.000 1.245 212 I HN 0.148 nan 8.210 nan 0.000 0.434 213 V N 5.636 125.706 119.914 0.261 0.000 2.475 213 V HA -0.045 4.076 4.120 0.001 0.000 0.292 213 V C 0.807 176.897 176.094 -0.008 0.000 1.003 213 V CA 0.757 63.073 62.300 0.026 0.000 1.120 213 V CB 0.594 32.475 31.823 0.096 0.000 0.937 213 V HN 0.952 nan 8.190 nan 0.000 0.476 214 S N 5.026 120.640 115.700 -0.145 0.000 2.998 214 S HA 0.386 4.856 4.470 0.001 0.000 0.208 214 S C 0.050 174.785 174.600 0.225 0.000 0.876 214 S CA -0.013 58.275 58.200 0.146 0.000 0.836 214 S CB 0.510 63.813 63.200 0.173 0.000 0.817 214 S HN 0.883 nan 8.310 nan 0.000 0.631 215 W N 0.029 121.253 121.300 -0.128 0.000 3.003 215 W HA 0.664 5.325 4.660 0.001 0.000 0.362 215 W C -0.613 175.821 176.519 -0.141 0.000 1.213 215 W CA -0.563 56.713 57.345 -0.114 0.000 1.157 215 W CB 0.454 29.849 29.460 -0.108 0.000 1.493 215 W HN 0.650 nan 8.180 nan 0.000 0.589 216 G N 0.143 109.138 108.800 0.325 0.000 2.404 216 G HA2 0.403 4.364 3.960 0.001 0.000 0.298 216 G HA3 0.403 4.364 3.960 0.001 0.000 0.298 216 G C -2.193 173.017 174.900 0.516 0.000 1.577 216 G CA -0.909 44.292 45.100 0.168 0.000 0.847 216 G HN 0.409 nan 8.290 nan 0.000 0.598 220 c N 0.802 119.479 118.600 0.128 0.000 3.158 220 c HA 0.787 5.358 4.570 0.001 0.000 0.228 220 c C -0.414 173.732 174.090 0.093 0.000 2.110 220 c CA -0.494 55.898 56.329 0.105 0.000 1.407 220 c CB -0.769 41.791 42.510 0.083 0.000 2.635 220 c HN 0.597 nan 8.230 nan 0.000 0.509 221 Q N 0.406 120.263 119.800 0.094 0.000 2.920 221 Q HA 0.131 4.472 4.340 0.001 0.000 0.255 221 Q C -1.106 174.935 176.000 0.068 0.000 0.976 221 Q CA -0.362 55.491 55.803 0.084 0.000 0.862 221 Q CB 0.856 29.658 28.738 0.108 0.000 1.952 221 Q HN 0.545 nan 8.270 nan 0.000 0.489 222 K N 1.242 121.672 120.400 0.051 0.000 2.412 222 K HA 0.102 4.422 4.320 0.001 0.000 0.281 222 K C -0.026 176.580 176.600 0.009 0.000 1.027 222 K CA 0.804 57.111 56.287 0.034 0.000 0.989 222 K CB 0.076 32.593 32.500 0.027 0.000 0.935 222 K HN 0.671 nan 8.250 nan 0.000 0.475 223 N N 1.582 120.275 118.700 -0.012 0.000 2.778 223 N HA -0.160 4.581 4.740 0.001 0.000 0.249 223 N C -1.234 174.178 175.510 -0.164 0.000 1.069 223 N CA 1.113 54.119 53.050 -0.074 0.000 0.831 223 N CB -0.276 38.168 38.487 -0.072 0.000 1.142 223 N HN 0.494 nan 8.380 nan 0.000 0.573 224 K N 0.066 120.410 120.400 -0.093 0.000 2.682 224 K HA 0.299 4.620 4.320 0.001 0.000 0.189 224 K C -2.467 174.152 176.600 0.031 0.000 1.062 224 K CA -1.346 54.878 56.287 -0.105 0.000 0.997 224 K CB 1.118 33.669 32.500 0.085 0.000 1.405 224 K HN 0.204 nan 8.250 nan 0.000 0.588 225 P HA 0.061 nan 4.420 nan 0.000 0.274 225 P C 0.333 177.674 177.300 0.068 0.000 1.260 225 P CA -0.234 62.894 63.100 0.048 0.000 0.793 225 P CB 0.800 32.500 31.700 0.000 0.000 1.048 226 G N -0.486 108.351 108.800 0.061 0.000 2.372 226 G HA2 0.443 4.404 3.960 0.001 0.000 0.283 226 G HA3 0.443 4.404 3.960 0.001 0.000 0.283 226 G C -0.531 174.244 174.900 -0.208 0.000 1.177 226 G CA -0.446 44.591 45.100 -0.104 0.000 0.842 226 G HN 0.303 nan 8.290 nan 0.000 0.503 227 V N 2.623 122.145 119.914 -0.654 0.000 2.439 227 V HA 0.408 4.528 4.120 0.001 0.000 0.282 227 V C -0.766 174.947 176.094 -0.634 0.000 1.039 227 V CA -0.545 61.346 62.300 -0.681 0.000 0.913 227 V CB 0.406 31.345 31.823 -1.473 0.000 0.983 227 V HN 0.598 nan 8.190 nan 0.000 0.460 228 Y N 0.882 121.058 120.300 -0.206 0.000 2.524 228 Y HA 0.473 5.023 4.550 0.001 0.000 0.344 228 Y C 0.806 176.701 175.900 -0.007 0.000 1.012 228 Y CA -1.087 56.967 58.100 -0.075 0.000 1.068 228 Y CB 1.550 39.983 38.460 -0.045 0.000 1.249 228 Y HN 0.517 nan 8.280 nan 0.000 0.468 229 T N 2.502 117.170 114.554 0.190 0.000 2.853 229 T HA 0.038 4.389 4.350 0.001 0.000 0.298 229 T C 0.105 174.921 174.700 0.192 0.000 0.978 229 T CA -0.383 61.824 62.100 0.178 0.000 1.152 229 T CB 0.019 68.958 68.868 0.118 0.000 0.914 229 T HN 0.373 nan 8.240 nan 0.000 0.539 230 K N 4.052 124.576 120.400 0.207 0.000 2.228 230 K HA 0.147 4.468 4.320 0.001 0.000 0.284 230 K C 1.051 177.800 176.600 0.249 0.000 1.088 230 K CA -0.332 56.054 56.287 0.165 0.000 0.941 230 K CB -0.033 32.527 32.500 0.099 0.000 1.158 230 K HN 0.392 nan 8.250 nan 0.000 0.438 231 V N 3.648 123.683 119.914 0.202 0.000 2.568 231 V HA -0.326 3.795 4.120 0.001 0.000 0.253 231 V C 2.237 178.463 176.094 0.220 0.000 1.072 231 V CA 1.820 64.263 62.300 0.239 0.000 1.084 231 V CB -1.011 30.889 31.823 0.129 0.000 0.676 231 V HN 0.998 nan 8.190 nan 0.000 0.469 232 c N -0.111 118.557 118.600 0.112 0.000 2.449 232 c HA 0.019 4.590 4.570 0.001 0.000 0.283 232 c C 2.025 176.120 174.090 0.009 0.000 1.453 232 c CA 0.257 56.620 56.329 0.056 0.000 1.779 232 c CB -1.637 40.883 42.510 0.017 0.000 1.779 232 c HN 0.544 nan 8.230 nan 0.000 0.546 233 N N -0.130 118.533 118.700 -0.060 0.000 2.461 233 N HA 0.111 4.852 4.740 0.001 0.000 0.188 233 N C 0.179 175.370 175.510 -0.532 0.000 1.134 233 N CA 0.664 53.509 53.050 -0.341 0.000 0.878 233 N CB -0.267 37.888 38.487 -0.553 0.000 0.972 233 N HN 0.796 nan 8.380 nan 0.000 0.456 234 Y N -1.962 118.392 120.300 0.089 0.000 2.717 234 Y HA 0.250 4.801 4.550 0.001 0.000 0.250 234 Y C 1.616 177.646 175.900 0.216 0.000 1.149 234 Y CA -0.271 57.947 58.100 0.195 0.000 1.211 234 Y CB 0.180 38.790 38.460 0.251 0.000 1.289 234 Y HN -0.214 nan 8.280 nan 0.000 0.552 235 V N 0.571 120.618 119.914 0.221 0.000 2.282 235 V HA -0.363 3.758 4.120 0.001 0.000 0.249 235 V C 2.236 178.395 176.094 0.110 0.000 1.057 235 V CA 2.558 64.939 62.300 0.135 0.000 1.032 235 V CB -0.485 31.378 31.823 0.066 0.000 0.645 235 V HN 0.509 nan 8.190 nan 0.000 0.447 236 N N -0.744 118.029 118.700 0.122 0.000 2.084 236 N HA -0.255 4.486 4.740 0.001 0.000 0.190 236 N C 1.583 177.171 175.510 0.130 0.000 1.030 236 N CA 2.007 55.114 53.050 0.096 0.000 0.849 236 N CB -0.405 38.139 38.487 0.094 0.000 1.012 236 N HN 0.599 nan 8.380 nan 0.000 0.423 237 W N 0.969 122.312 121.300 0.072 0.000 2.358 237 W HA 0.013 4.674 4.660 0.001 0.000 0.303 237 W C 1.855 178.387 176.519 0.023 0.000 1.208 237 W CA 1.317 58.715 57.345 0.088 0.000 1.274 237 W CB -0.476 29.129 29.460 0.241 0.000 1.138 237 W HN 0.102 nan 8.180 nan 0.000 0.515 238 I N 0.470 120.991 120.570 -0.081 0.000 2.179 238 I HA -0.382 3.789 4.170 0.001 0.000 0.242 238 I C 2.603 178.474 176.117 -0.410 0.000 1.088 238 I CA 1.845 62.936 61.300 -0.347 0.000 1.357 238 I CB -0.756 37.205 38.000 -0.065 0.000 1.051 238 I HN 0.087 nan 8.210 nan 0.000 0.409 239 Q N 0.069 119.730 119.800 -0.231 0.000 2.061 239 Q HA -0.248 4.092 4.340 0.001 0.000 0.204 239 Q C 2.344 178.184 176.000 -0.268 0.000 0.984 239 Q CA 1.321 56.989 55.803 -0.225 0.000 0.846 239 Q CB -0.166 28.502 28.738 -0.117 0.000 0.902 239 Q HN 0.487 nan 8.270 nan 0.000 0.421 240 Q N -0.113 119.548 119.800 -0.231 0.000 2.020 240 Q HA -0.136 4.205 4.340 0.001 0.000 0.202 240 Q C 2.233 178.048 176.000 -0.310 0.000 0.982 240 Q CA 1.795 57.472 55.803 -0.209 0.000 0.838 240 Q CB -0.619 28.044 28.738 -0.126 0.000 0.899 240 Q HN 0.403 nan 8.270 nan 0.000 0.423 241 T N 1.947 116.195 114.554 -0.511 0.000 2.652 241 T HA -0.126 4.225 4.350 0.001 0.000 0.267 241 T C 2.072 176.415 174.700 -0.596 0.000 1.039 241 T CA 1.214 62.970 62.100 -0.574 0.000 1.153 241 T CB -0.295 68.011 68.868 -0.938 0.000 0.863 241 T HN 0.189 nan 8.240 nan 0.000 0.428 242 I N 1.279 121.326 120.570 -0.871 0.000 2.142 242 I HA -0.168 4.003 4.170 0.001 0.000 0.240 242 I C 2.717 178.573 176.117 -0.434 0.000 1.078 242 I CA 1.213 61.855 61.300 -1.096 0.000 1.343 242 I CB -0.450 36.871 38.000 -1.131 0.000 1.046 242 I HN 0.179 nan 8.210 nan 0.000 0.405 243 A N 0.299 122.932 122.820 -0.311 0.000 2.248 243 A HA 0.234 4.555 4.320 0.001 0.000 0.210 243 A C 1.487 179.017 177.584 -0.089 0.000 1.174 243 A CA 1.286 53.231 52.037 -0.152 0.000 0.750 243 A CB -0.562 18.360 19.000 -0.130 0.000 0.780 243 A HN 0.463 nan 8.150 nan 0.000 0.478 244 A N -0.731 122.033 122.820 -0.093 0.000 2.585 244 A HA 0.483 4.804 4.320 0.001 0.000 0.281 244 A C 0.003 177.603 177.584 0.028 0.000 0.945 244 A CA -0.485 51.533 52.037 -0.032 0.000 1.031 244 A CB 0.268 19.239 19.000 -0.049 0.000 1.221 244 A HN 0.340 nan 8.150 nan 0.000 0.496 245 N N 0.000 118.762 118.700 0.104 0.000 1.763 245 N HA 0.000 4.741 4.740 0.001 0.000 0.220 245 N CA 0.000 53.184 53.050 0.223 0.000 0.885 245 N CB 0.000 38.730 38.487 0.405 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667