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 1yl3_1_P DATA FIRST_RESID 9 DATA SEQUENCE SIKPXXTRRE YISGIPGKGI AQFKMGNNXX XXTYPAQVEN VVEKPVQIRH DATA SEQUENCE NALEAARNAA NRFVQNSGXX XXXKFRIRKF PFHVIREQDG DGMRAPFGKS DATA SEQUENCE VGTAARSHGA NHDFIAWVNP DPAVEFAWRR AYMKVTPTVN IDSSPAGNA 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.636 174.600 0.061 0.000 1.055 9 S CA 0.000 58.232 58.200 0.054 0.000 1.107 9 S CB 0.000 63.238 63.200 0.063 0.000 0.593 10 I N 0.754 121.349 120.570 0.041 0.000 3.156 10 I HA 0.005 4.175 4.170 -0.000 0.000 0.327 10 I C -0.352 175.793 176.117 0.046 0.000 1.194 10 I CA 0.737 62.058 61.300 0.035 0.000 1.473 10 I CB 0.449 38.459 38.000 0.017 0.000 1.294 10 I HN -0.030 nan 8.210 nan 0.000 0.548 11 K N 4.410 124.841 120.400 0.051 0.000 2.466 11 K HA 0.598 4.918 4.320 -0.000 0.000 0.277 11 K C -2.281 174.349 176.600 0.050 0.000 1.039 11 K CA -1.505 54.825 56.287 0.073 0.000 0.904 11 K CB -0.080 32.539 32.500 0.199 0.000 1.506 11 K HN 0.498 nan 8.250 nan 0.000 0.441 16 R N 1.481 121.986 120.500 0.009 0.000 5.523 16 R HA 0.088 4.428 4.340 -0.000 0.000 0.269 16 R C -1.043 175.291 176.300 0.057 0.000 0.936 16 R CA -0.439 55.620 56.100 -0.067 0.000 1.517 16 R CB 0.551 30.702 30.300 -0.249 0.000 1.223 16 R HN 0.052 nan 8.270 nan 0.000 0.672 17 R N 2.496 123.022 120.500 0.045 0.000 2.845 17 R HA -0.017 4.323 4.340 -0.000 0.000 0.220 17 R C -0.002 176.375 176.300 0.128 0.000 1.528 17 R CA 0.490 56.639 56.100 0.082 0.000 1.374 17 R CB -0.401 29.935 30.300 0.061 0.000 1.104 17 R HN 0.706 nan 8.270 nan 0.000 0.510 18 E N -2.057 118.285 120.200 0.237 0.000 2.461 18 E HA 0.077 4.427 4.350 -0.000 0.000 0.185 18 E C 0.137 176.899 176.600 0.270 0.000 0.942 18 E CA -0.016 56.531 56.400 0.245 0.000 1.434 18 E CB -0.026 29.857 29.700 0.305 0.000 1.899 18 E HN 0.146 nan 8.360 nan 0.000 0.862 19 Y N 0.334 120.641 120.300 0.011 0.000 2.506 19 Y HA 0.264 4.814 4.550 -0.000 0.000 0.287 19 Y C 2.040 177.949 175.900 0.015 0.000 1.147 19 Y CA 0.210 58.318 58.100 0.013 0.000 1.241 19 Y CB -0.020 38.449 38.460 0.015 0.000 1.279 19 Y HN -0.036 nan 8.280 nan 0.000 0.527 20 I N -1.038 119.634 120.570 0.171 0.000 2.490 20 I HA 0.100 4.270 4.170 -0.000 0.000 0.234 20 I C 0.178 176.336 176.117 0.070 0.000 1.066 20 I CA 0.716 62.075 61.300 0.099 0.000 1.405 20 I CB -0.499 37.541 38.000 0.067 0.000 1.191 20 I HN 0.018 nan 8.210 nan 0.000 0.433 21 S N 0.597 116.335 115.700 0.064 0.000 2.609 21 S HA 0.741 5.211 4.470 -0.000 0.000 0.250 21 S C -0.453 174.178 174.600 0.052 0.000 1.112 21 S CA -0.457 57.767 58.200 0.040 0.000 1.102 21 S CB 0.981 64.192 63.200 0.019 0.000 1.124 21 S HN 0.602 nan 8.310 nan 0.000 0.460 22 G N 1.983 110.817 108.800 0.057 0.000 2.618 22 G HA2 0.642 4.602 3.960 -0.000 0.000 0.280 22 G HA3 0.642 4.602 3.960 -0.000 0.000 0.280 22 G C -0.529 174.399 174.900 0.046 0.000 1.458 22 G CA -0.835 44.303 45.100 0.063 0.000 1.224 22 G HN 1.361 nan 8.290 nan 0.000 0.576 23 I N 1.794 122.380 120.570 0.027 0.000 5.838 23 I HA -0.145 4.025 4.170 -0.000 0.000 0.126 23 I C -1.386 174.717 176.117 -0.023 0.000 1.817 23 I CA -0.574 60.731 61.300 0.010 0.000 2.037 23 I CB -1.205 36.808 38.000 0.020 0.000 3.399 23 I HN 0.638 nan 8.210 nan 0.000 0.169 24 P HA 0.732 nan 4.420 nan 0.000 0.296 24 P C 0.748 177.982 177.300 -0.109 0.000 1.351 24 P CA 1.113 64.159 63.100 -0.089 0.000 0.829 24 P CB 0.845 32.475 31.700 -0.116 0.000 2.109 25 G N -1.193 107.514 108.800 -0.155 0.000 4.260 25 G HA2 0.016 3.976 3.960 -0.000 0.000 0.204 25 G HA3 0.016 3.976 3.960 -0.000 0.000 0.204 25 G C 0.314 175.105 174.900 -0.183 0.000 0.952 25 G CA 0.427 45.440 45.100 -0.145 0.000 0.815 25 G HN 0.687 nan 8.290 nan 0.000 0.465 26 K N 0.321 120.580 120.400 -0.236 0.000 2.817 26 K HA -0.196 4.124 4.320 -0.000 0.000 0.241 26 K C 0.985 177.530 176.600 -0.091 0.000 0.931 26 K CA 0.995 57.156 56.287 -0.209 0.000 0.696 26 K CB -2.187 30.092 32.500 -0.369 0.000 1.235 26 K HN 1.619 nan 8.250 nan 0.000 0.483 27 G N 0.940 109.701 108.800 -0.065 0.000 2.706 27 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.343 27 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.343 27 G C 0.249 175.164 174.900 0.024 0.000 0.121 27 G CA 0.818 45.908 45.100 -0.015 0.000 1.208 27 G HN 0.570 nan 8.290 nan 0.000 0.529 28 I N 1.078 121.669 120.570 0.035 0.000 3.130 28 I HA 0.673 4.843 4.170 -0.000 0.000 0.165 28 I C 0.859 177.012 176.117 0.061 0.000 0.439 28 I CA -0.464 60.875 61.300 0.065 0.000 2.970 28 I CB 0.759 38.815 38.000 0.093 0.000 1.389 28 I HN 0.680 nan 8.210 nan 0.000 0.497 29 A N 0.995 123.862 122.820 0.078 0.000 3.368 29 A HA 0.382 4.702 4.320 -0.000 0.000 0.211 29 A C -0.141 177.505 177.584 0.104 0.000 1.004 29 A CA -0.330 51.750 52.037 0.071 0.000 1.059 29 A CB -0.034 18.997 19.000 0.051 0.000 1.298 29 A HN 0.614 nan 8.150 nan 0.000 0.613 30 Q N -1.420 118.465 119.800 0.141 0.000 1.085 30 Q HA -0.268 4.072 4.340 -0.000 0.000 0.438 30 Q C 0.048 176.288 176.000 0.400 0.000 1.024 30 Q CA 1.919 57.852 55.803 0.216 0.000 0.456 30 Q CB -0.472 28.351 28.738 0.141 0.000 5.216 30 Q HN 0.678 nan 8.270 nan 0.000 0.509 31 F N 0.093 120.078 119.950 0.058 0.000 2.680 31 F HA 0.172 4.699 4.527 0.000 0.000 0.290 31 F C 0.562 176.410 175.800 0.079 0.000 1.114 31 F CA 0.884 58.921 58.000 0.061 0.000 1.333 31 F CB 0.487 39.541 39.000 0.089 0.000 1.091 31 F HN 0.345 nan 8.300 nan 0.000 0.606 32 K N 0.452 120.982 120.400 0.216 0.000 2.413 32 K HA 0.616 4.936 4.320 -0.000 0.000 0.257 32 K C -1.028 175.629 176.600 0.094 0.000 0.946 32 K CA -0.542 55.831 56.287 0.144 0.000 0.823 32 K CB 2.372 34.947 32.500 0.126 0.000 1.109 32 K HN -0.028 nan 8.250 nan 0.000 0.427 33 M N 2.420 122.078 119.600 0.097 0.000 2.569 33 M HA 0.751 5.231 4.480 -0.000 0.000 0.279 33 M C -0.583 175.735 176.300 0.030 0.000 1.253 33 M CA 0.722 56.012 55.300 -0.018 0.000 0.867 33 M CB 1.967 34.503 32.600 -0.107 0.000 1.727 33 M HN 1.060 nan 8.290 nan 0.000 0.467 34 G N 1.994 110.731 108.800 -0.106 0.000 2.498 34 G HA2 0.017 3.977 3.960 -0.000 0.000 0.651 34 G HA3 0.017 3.977 3.960 -0.000 0.000 0.651 34 G C -1.734 173.218 174.900 0.087 0.000 1.284 34 G CA -0.430 44.774 45.100 0.173 0.000 0.950 34 G HN 1.004 nan 8.290 nan 0.000 0.511 35 N N -0.488 118.273 118.700 0.101 0.000 2.416 35 N HA 0.416 5.156 4.740 -0.000 0.000 0.276 35 N C 0.489 176.049 175.510 0.084 0.000 1.261 35 N CA -0.322 52.764 53.050 0.061 0.000 0.790 35 N CB 2.089 40.591 38.487 0.026 0.000 1.554 35 N HN 0.892 nan 8.380 nan 0.000 0.481 42 Y N 0.650 121.142 120.300 0.320 0.000 2.396 42 Y HA 0.183 4.733 4.550 -0.000 0.000 0.292 42 Y C -0.478 175.630 175.900 0.346 0.000 1.128 42 Y CA 0.445 58.761 58.100 0.359 0.000 1.194 42 Y CB -0.964 37.599 38.460 0.171 0.000 1.124 42 Y HN 0.441 nan 8.280 nan 0.000 0.543 43 P HA 0.091 nan 4.420 nan 0.000 0.203 43 P C -0.042 176.905 177.300 -0.589 0.000 1.089 43 P CA 0.372 63.416 63.100 -0.092 0.000 0.726 43 P CB -0.387 31.281 31.700 -0.054 0.000 0.805 44 A N 0.931 123.421 122.820 -0.550 0.000 2.538 44 A HA -0.142 4.178 4.320 -0.000 0.000 0.280 44 A C 0.192 177.131 177.584 -1.075 0.000 0.987 44 A CA 0.656 52.320 52.037 -0.622 0.000 0.992 44 A CB -1.492 17.254 19.000 -0.422 0.000 0.841 44 A HN 0.323 nan 8.150 nan 0.000 0.478 45 Q N 1.915 121.340 119.800 -0.625 0.000 2.389 45 Q HA 0.412 4.752 4.340 -0.000 0.000 0.244 45 Q C -0.631 175.260 176.000 -0.181 0.000 1.056 45 Q CA -0.401 55.134 55.803 -0.447 0.000 0.908 45 Q CB 1.259 30.178 28.738 0.302 0.000 1.273 45 Q HN 0.523 nan 8.270 nan 0.000 0.471 46 V N 3.918 123.723 119.914 -0.182 0.000 2.427 46 V HA 0.431 4.551 4.120 -0.000 0.000 0.286 46 V C 0.188 176.345 176.094 0.104 0.000 1.034 46 V CA -0.410 61.852 62.300 -0.064 0.000 0.893 46 V CB 1.032 32.764 31.823 -0.151 0.000 0.982 46 V HN 0.794 nan 8.190 nan 0.000 0.452 47 E N 3.852 124.161 120.200 0.182 0.000 2.442 47 E HA 0.325 4.675 4.350 -0.000 0.000 0.278 47 E C -1.564 175.246 176.600 0.351 0.000 1.082 47 E CA -1.044 55.545 56.400 0.316 0.000 0.861 47 E CB 2.128 31.961 29.700 0.222 0.000 1.462 47 E HN 0.582 nan 8.360 nan 0.000 0.458 48 N N 0.115 118.909 118.700 0.156 0.000 2.399 48 N HA 0.538 5.278 4.740 -0.000 0.000 0.280 48 N C -1.712 173.599 175.510 -0.331 0.000 1.008 48 N CA -0.505 52.437 53.050 -0.179 0.000 0.894 48 N CB 1.944 39.760 38.487 -1.119 0.000 1.273 48 N HN 0.357 nan 8.380 nan 0.000 0.486 49 V N 2.096 121.898 119.914 -0.186 0.000 3.159 49 V HA 0.645 4.765 4.120 -0.000 0.000 0.308 49 V C -0.600 175.390 176.094 -0.173 0.000 1.190 49 V CA -0.587 61.572 62.300 -0.235 0.000 1.037 49 V CB 2.241 33.970 31.823 -0.157 0.000 1.060 49 V HN 0.596 nan 8.190 nan 0.000 0.437 50 V N 0.861 120.677 119.914 -0.163 0.000 3.139 50 V HA 0.775 4.895 4.120 -0.000 0.000 0.310 50 V C -1.051 175.015 176.094 -0.047 0.000 1.260 50 V CA -0.654 61.585 62.300 -0.102 0.000 1.064 50 V CB 2.143 33.886 31.823 -0.134 0.000 1.160 50 V HN 0.978 nan 8.190 nan 0.000 0.470 51 E N -0.119 120.063 120.200 -0.030 0.000 3.914 51 E HA 0.381 4.731 4.350 -0.000 0.000 0.241 51 E C -0.924 175.671 176.600 -0.008 0.000 1.127 51 E CA -0.537 55.854 56.400 -0.014 0.000 1.369 51 E CB 0.220 29.908 29.700 -0.020 0.000 1.231 51 E HN 0.423 nan 8.360 nan 0.000 0.396 52 K N 1.310 121.710 120.400 -0.001 0.000 2.409 52 K HA 0.690 5.010 4.320 -0.000 0.000 0.252 52 K C -2.851 173.763 176.600 0.023 0.000 1.036 52 K CA -1.808 54.483 56.287 0.006 0.000 0.871 52 K CB 2.746 35.247 32.500 0.002 0.000 1.374 52 K HN 0.062 nan 8.250 nan 0.000 0.459 53 P HA 0.479 nan 4.420 nan 0.000 0.308 53 P C -1.307 176.026 177.300 0.055 0.000 1.497 53 P CA -0.676 62.452 63.100 0.047 0.000 1.101 53 P CB 1.944 33.668 31.700 0.040 0.000 1.095 54 V N 3.381 123.339 119.914 0.072 0.000 3.174 54 V HA 0.122 4.242 4.120 -0.000 0.000 0.280 54 V C -1.149 175.013 176.094 0.114 0.000 1.554 54 V CA -0.660 61.689 62.300 0.081 0.000 1.016 54 V CB 2.711 34.569 31.823 0.060 0.000 1.197 54 V HN 0.327 nan 8.190 nan 0.000 0.453 55 Q N 4.603 124.479 119.800 0.128 0.000 2.613 55 Q HA 0.336 4.676 4.340 -0.000 0.000 0.228 55 Q C -0.036 176.053 176.000 0.150 0.000 1.318 55 Q CA 0.106 56.018 55.803 0.181 0.000 0.907 55 Q CB -0.314 28.499 28.738 0.126 0.000 1.593 55 Q HN 0.438 nan 8.270 nan 0.000 0.559 56 I N 1.902 122.563 120.570 0.151 0.000 2.906 56 I HA -0.146 4.024 4.170 -0.000 0.000 0.301 56 I C 0.865 177.069 176.117 0.145 0.000 1.221 56 I CA 0.456 61.830 61.300 0.122 0.000 1.435 56 I CB 0.038 38.110 38.000 0.121 0.000 1.345 56 I HN 0.423 nan 8.210 nan 0.000 0.558 57 R N 7.049 127.608 120.500 0.098 0.000 2.630 57 R HA -0.048 4.292 4.340 -0.000 0.000 0.286 57 R C 1.342 177.660 176.300 0.030 0.000 1.391 57 R CA 0.131 56.279 56.100 0.080 0.000 1.027 57 R CB -1.090 29.210 30.300 0.000 0.000 1.099 57 R HN 0.771 nan 8.270 nan 0.000 0.525 58 H N 2.285 121.399 119.070 0.074 0.000 1.806 58 H HA -0.413 4.143 4.556 -0.000 0.000 0.129 58 H C 1.364 176.720 175.328 0.047 0.000 1.034 58 H CA 2.303 58.393 56.048 0.070 0.000 1.816 58 H CB -0.640 29.155 29.762 0.056 0.000 2.197 58 H HN 0.664 nan 8.280 nan 0.000 0.966 59 N N 2.051 120.238 118.700 -0.855 0.000 2.122 59 N HA -0.406 4.334 4.740 -0.000 0.000 0.190 59 N C 2.183 177.528 175.510 -0.275 0.000 0.966 59 N CA 1.523 54.255 53.050 -0.530 0.000 0.891 59 N CB -0.748 37.272 38.487 -0.778 0.000 1.065 59 N HN 0.730 nan 8.380 nan 0.000 0.704 60 A N 1.951 124.595 122.820 -0.292 0.000 1.900 60 A HA -0.316 4.004 4.320 -0.000 0.000 0.250 60 A C 2.468 180.004 177.584 -0.081 0.000 2.132 60 A CA 3.072 55.030 52.037 -0.132 0.000 0.861 60 A CB -1.693 17.250 19.000 -0.095 0.000 0.830 60 A HN 0.484 nan 8.150 nan 0.000 0.499 61 L N -1.332 119.853 121.223 -0.064 0.000 1.965 61 L HA -0.338 4.002 4.340 -0.000 0.000 0.226 61 L C 2.498 179.331 176.870 -0.062 0.000 1.083 61 L CA 2.442 57.258 54.840 -0.040 0.000 0.790 61 L CB -1.645 40.412 42.059 -0.003 0.000 0.898 61 L HN 0.612 nan 8.230 nan 0.000 0.439 62 E N 0.836 121.007 120.200 -0.050 0.000 2.149 62 E HA -0.358 3.992 4.350 -0.000 0.000 0.215 62 E C 2.122 178.708 176.600 -0.024 0.000 1.055 62 E CA 1.637 58.018 56.400 -0.032 0.000 0.870 62 E CB -0.492 29.210 29.700 0.003 0.000 0.764 62 E HN 0.616 nan 8.360 nan 0.000 0.463 63 A N 1.724 124.531 122.820 -0.021 0.000 1.830 63 A HA -0.120 4.200 4.320 -0.000 0.000 0.214 63 A C 2.515 180.114 177.584 0.024 0.000 1.218 63 A CA 2.207 54.249 52.037 0.009 0.000 0.628 63 A CB -1.417 17.584 19.000 0.001 0.000 0.860 63 A HN 0.344 nan 8.150 nan 0.000 0.454 64 A N -0.603 122.222 122.820 0.008 0.000 1.886 64 A HA -0.405 3.915 4.320 -0.000 0.000 0.240 64 A C 2.220 179.814 177.584 0.017 0.000 1.875 64 A CA 2.931 54.972 52.037 0.007 0.000 0.760 64 A CB -1.070 17.910 19.000 -0.032 0.000 0.849 64 A HN 0.629 nan 8.150 nan 0.000 0.505 65 R N -1.237 119.235 120.500 -0.046 0.000 2.113 65 R HA -0.176 4.164 4.340 -0.000 0.000 0.231 65 R C 2.044 178.415 176.300 0.118 0.000 1.129 65 R CA 1.671 57.734 56.100 -0.061 0.000 0.915 65 R CB -0.608 29.551 30.300 -0.235 0.000 0.837 65 R HN 0.696 nan 8.270 nan 0.000 0.430 66 N N 0.440 119.193 118.700 0.089 0.000 2.334 66 N HA -0.172 4.568 4.740 -0.000 0.000 0.187 66 N C 1.543 177.180 175.510 0.211 0.000 1.016 66 N CA 1.138 54.268 53.050 0.133 0.000 0.879 66 N CB -0.211 38.323 38.487 0.078 0.000 0.965 66 N HN 0.295 nan 8.380 nan 0.000 0.438 67 A N 1.568 124.530 122.820 0.237 0.000 1.841 67 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 67 A C 2.475 180.428 177.584 0.614 0.000 1.199 67 A CA 2.276 54.566 52.037 0.421 0.000 0.621 67 A CB -1.205 18.011 19.000 0.361 0.000 0.835 67 A HN 0.304 nan 8.150 nan 0.000 0.445 68 A N 1.314 124.383 122.820 0.415 0.000 1.881 68 A HA -0.383 3.937 4.320 -0.000 0.000 0.219 68 A C 2.019 180.001 177.584 0.664 0.000 1.215 68 A CA 2.855 55.206 52.037 0.525 0.000 0.648 68 A CB -1.467 17.972 19.000 0.731 0.000 0.832 68 A HN 0.914 nan 8.150 nan 0.000 0.455 69 N N 0.003 119.023 118.700 0.532 0.000 2.064 69 N HA -0.364 4.376 4.740 -0.000 0.000 0.200 69 N C 1.782 177.389 175.510 0.161 0.000 1.028 69 N CA 2.122 55.290 53.050 0.196 0.000 0.880 69 N CB -0.575 37.971 38.487 0.099 0.000 1.062 69 N HN 0.626 nan 8.380 nan 0.000 0.454 70 R N -0.006 120.629 120.500 0.225 0.000 2.143 70 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 70 R C 2.386 178.755 176.300 0.116 0.000 1.126 70 R CA 2.382 58.546 56.100 0.107 0.000 0.927 70 R CB -0.919 29.410 30.300 0.049 0.000 0.860 70 R HN 0.299 nan 8.270 nan 0.000 0.433 71 F N 0.339 120.361 119.950 0.119 0.000 2.307 71 F HA -0.166 4.361 4.527 -0.000 0.000 0.301 71 F C 2.054 177.926 175.800 0.121 0.000 1.076 71 F CA 0.805 58.881 58.000 0.127 0.000 1.383 71 F CB -0.522 38.580 39.000 0.170 0.000 1.055 71 F HN -0.097 nan 8.300 nan 0.000 0.526 72 V N -2.108 117.986 119.914 0.299 0.000 2.784 72 V HA 0.113 4.233 4.120 -0.000 0.000 0.231 72 V C 1.275 177.362 176.094 -0.012 0.000 1.128 72 V CA 0.761 63.157 62.300 0.159 0.000 1.178 72 V CB -0.484 31.503 31.823 0.273 0.000 0.943 72 V HN 0.240 nan 8.190 nan 0.000 0.500 73 Q N 0.131 119.828 119.800 -0.171 0.000 5.729 73 Q HA -0.170 4.170 4.340 -0.000 0.000 0.277 73 Q C 0.845 176.703 176.000 -0.236 0.000 0.982 73 Q CA 1.256 56.944 55.803 -0.192 0.000 0.819 73 Q CB -1.223 27.463 28.738 -0.087 0.000 0.574 73 Q HN 0.818 nan 8.270 nan 0.000 1.031 74 N N -0.112 118.448 118.700 -0.233 0.000 2.431 74 N HA 0.154 4.894 4.740 -0.000 0.000 0.137 74 N C -0.016 175.431 175.510 -0.104 0.000 1.797 74 N CA 0.218 53.172 53.050 -0.160 0.000 1.247 74 N CB 0.168 38.612 38.487 -0.072 0.000 1.489 74 N HN 0.035 nan 8.380 nan 0.000 0.312 75 S N -0.355 115.334 115.700 -0.018 0.000 2.533 75 S HA 0.518 4.988 4.470 -0.000 0.000 0.282 75 S C 0.338 174.989 174.600 0.084 0.000 1.304 75 S CA 0.700 58.918 58.200 0.030 0.000 1.063 75 S CB -0.843 62.363 63.200 0.010 0.000 0.881 75 S HN 0.984 nan 8.310 nan 0.000 0.493 83 F N 2.616 122.394 119.950 -0.286 0.000 2.550 83 F HA 0.349 4.876 4.527 -0.000 0.000 0.312 83 F C 0.587 176.406 175.800 0.031 0.000 1.256 83 F CA -0.449 57.309 58.000 -0.403 0.000 1.182 83 F CB 0.551 39.367 39.000 -0.308 0.000 1.383 83 F HN 0.068 nan 8.300 nan 0.000 0.541 84 R N 1.602 122.241 120.500 0.232 0.000 2.428 84 R HA 0.683 5.023 4.340 -0.000 0.000 0.294 84 R C -0.933 175.467 176.300 0.166 0.000 1.000 84 R CA -0.879 55.312 56.100 0.152 0.000 0.960 84 R CB 1.590 31.959 30.300 0.115 0.000 1.076 84 R HN 0.268 nan 8.270 nan 0.000 0.475 85 I N -0.233 120.198 120.570 -0.232 0.000 2.503 85 I HA 0.354 4.524 4.170 -0.000 0.000 0.282 85 I C -0.230 175.207 176.117 -1.134 0.000 1.059 85 I CA -0.810 60.185 61.300 -0.508 0.000 1.081 85 I CB 1.660 39.173 38.000 -0.811 0.000 1.210 85 I HN 0.411 nan 8.210 nan 0.000 0.450 86 R N 4.310 124.647 120.500 -0.272 0.000 4.792 86 R HA 0.411 4.751 4.340 -0.000 0.000 0.205 86 R C -0.197 175.899 176.300 -0.341 0.000 1.875 86 R CA -0.205 55.803 56.100 -0.155 0.000 1.588 86 R CB -0.058 30.308 30.300 0.110 0.000 1.401 86 R HN 0.434 nan 8.270 nan 0.000 0.834 87 K N 1.198 121.091 120.400 -0.845 0.000 2.548 87 K HA 0.499 4.819 4.320 -0.000 0.000 0.282 87 K C -1.483 174.396 176.600 -1.202 0.000 1.006 87 K CA -0.934 54.677 56.287 -1.126 0.000 0.892 87 K CB 2.218 34.634 32.500 -0.139 0.000 1.499 87 K HN 0.083 nan 8.250 nan 0.000 0.433 88 F N -0.839 119.305 119.950 0.322 0.000 2.637 88 F HA 0.237 4.763 4.527 0.000 0.000 0.316 88 F C -2.911 173.237 175.800 0.579 0.000 1.023 88 F CA -1.901 56.399 58.000 0.500 0.000 1.071 88 F CB 0.700 39.920 39.000 0.366 0.000 1.319 88 F HN 0.128 nan 8.300 nan 0.000 0.541 89 P HA 0.372 nan 4.420 nan 0.000 0.291 89 P C -0.727 176.942 177.300 0.616 0.000 1.340 89 P CA -0.085 63.371 63.100 0.594 0.000 0.799 89 P CB 0.766 32.671 31.700 0.341 0.000 0.917 90 F N 2.145 122.217 119.950 0.202 0.000 2.781 90 F HA 0.163 4.690 4.527 -0.000 0.000 0.322 90 F C 1.235 177.143 175.800 0.179 0.000 1.108 90 F CA -0.157 57.920 58.000 0.128 0.000 1.179 90 F CB -0.123 38.896 39.000 0.032 0.000 1.072 90 F HN 0.385 nan 8.300 nan 0.000 0.545 91 H N -0.814 118.360 119.070 0.173 0.000 2.949 91 H HA 0.870 5.426 4.556 -0.000 0.000 0.310 91 H C -0.982 174.380 175.328 0.057 0.000 1.405 91 H CA -2.106 53.999 56.048 0.096 0.000 1.253 91 H CB 1.193 31.009 29.762 0.091 0.000 1.932 91 H HN -0.190 nan 8.280 nan 0.000 0.602 92 V N -1.085 118.781 119.914 -0.081 0.000 3.012 92 V HA 0.521 4.641 4.120 -0.000 0.000 0.307 92 V C 0.043 176.059 176.094 -0.130 0.000 1.166 92 V CA -1.101 61.126 62.300 -0.121 0.000 0.974 92 V CB 1.335 33.128 31.823 -0.049 0.000 1.040 92 V HN 0.809 nan 8.190 nan 0.000 0.428 93 I N 2.017 122.522 120.570 -0.107 0.000 2.834 93 I HA 0.751 4.921 4.170 -0.000 0.000 0.305 93 I C 0.292 176.387 176.117 -0.036 0.000 1.008 93 I CA -0.585 60.675 61.300 -0.068 0.000 1.273 93 I CB 0.996 38.970 38.000 -0.045 0.000 1.432 93 I HN 0.833 nan 8.210 nan 0.000 0.557 94 R N 2.457 122.946 120.500 -0.019 0.000 2.692 94 R HA 0.474 4.814 4.340 -0.000 0.000 0.269 94 R C -1.764 174.539 176.300 0.005 0.000 1.030 94 R CA -0.302 55.796 56.100 -0.003 0.000 0.882 94 R CB 2.528 32.830 30.300 0.004 0.000 1.250 94 R HN 0.954 nan 8.270 nan 0.000 0.465 95 E N 1.082 121.290 120.200 0.014 0.000 1.894 95 E HA 0.014 4.364 4.350 -0.000 0.000 0.215 95 E C -1.201 175.416 176.600 0.029 0.000 1.642 95 E CA -0.767 55.644 56.400 0.019 0.000 1.032 95 E CB -0.045 29.664 29.700 0.015 0.000 1.625 95 E HN 0.505 nan 8.360 nan 0.000 0.591 96 Q N 0.611 120.427 119.800 0.028 0.000 3.700 96 Q HA -0.057 4.283 4.340 -0.000 0.000 0.401 96 Q C -0.938 175.084 176.000 0.036 0.000 1.030 96 Q CA 1.913 57.736 55.803 0.032 0.000 1.246 96 Q CB -0.287 28.466 28.738 0.024 0.000 1.132 96 Q HN 0.506 nan 8.270 nan 0.000 0.504 97 D N 2.910 123.340 120.400 0.050 0.000 3.496 97 D HA 0.247 4.887 4.640 -0.000 0.000 0.225 97 D C -0.098 176.239 176.300 0.063 0.000 1.490 97 D CA 0.708 54.736 54.000 0.045 0.000 1.147 97 D CB -0.283 40.540 40.800 0.039 0.000 1.335 97 D HN 0.579 nan 8.370 nan 0.000 0.720 98 G N 1.076 109.912 108.800 0.061 0.000 4.259 98 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.131 98 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.131 98 G C 0.321 175.268 174.900 0.077 0.000 2.033 98 G CA 0.403 45.549 45.100 0.076 0.000 0.934 98 G HN 0.255 nan 8.290 nan 0.000 0.285 99 D N -0.271 120.186 120.400 0.096 0.000 2.403 99 D HA 0.390 5.030 4.640 -0.000 0.000 0.280 99 D C 1.494 177.823 176.300 0.048 0.000 1.091 99 D CA 1.398 55.441 54.000 0.071 0.000 0.884 99 D CB 2.190 43.043 40.800 0.089 0.000 1.427 99 D HN 0.808 nan 8.370 nan 0.000 0.504 100 G N 0.107 108.935 108.800 0.045 0.000 3.594 100 G HA2 0.008 3.968 3.960 -0.000 0.000 0.107 100 G HA3 0.008 3.968 3.960 -0.000 0.000 0.107 100 G C 0.362 175.276 174.900 0.023 0.000 1.307 100 G CA 0.611 45.728 45.100 0.030 0.000 1.089 100 G HN 0.053 nan 8.290 nan 0.000 0.364 101 M N -0.239 119.371 119.600 0.017 0.000 1.784 101 M HA 0.338 4.818 4.480 -0.000 0.000 0.334 101 M C 1.914 178.214 176.300 -0.001 0.000 0.867 101 M CA 0.491 55.797 55.300 0.009 0.000 1.132 101 M CB -0.271 32.334 32.600 0.007 0.000 2.208 101 M HN 0.308 nan 8.290 nan 0.000 0.787 102 R N 1.167 121.664 120.500 -0.005 0.000 2.089 102 R HA 0.222 4.562 4.340 -0.000 0.000 0.222 102 R C 1.007 177.282 176.300 -0.042 0.000 1.151 102 R CA 1.392 57.481 56.100 -0.018 0.000 0.908 102 R CB -0.690 29.601 30.300 -0.015 0.000 0.813 102 R HN 0.305 nan 8.270 nan 0.000 0.440 103 A N 3.676 126.459 122.820 -0.061 0.000 2.415 103 A HA 0.243 4.563 4.320 -0.000 0.000 0.309 103 A C -1.969 175.516 177.584 -0.165 0.000 1.356 103 A CA -1.260 50.696 52.037 -0.135 0.000 0.998 103 A CB -0.121 18.780 19.000 -0.166 0.000 1.145 103 A HN 0.248 nan 8.150 nan 0.000 0.545 104 P HA 0.272 nan 4.420 nan 0.000 0.266 104 P C -0.004 177.225 177.300 -0.119 0.000 1.586 104 P CA -0.236 62.809 63.100 -0.093 0.000 1.088 104 P CB 0.198 31.869 31.700 -0.047 0.000 1.584 105 F N 2.166 122.118 119.950 0.005 0.000 1.988 105 F HA 0.266 4.793 4.527 -0.000 0.000 0.302 105 F C 1.845 177.648 175.800 0.005 0.000 1.375 105 F CA 2.027 60.030 58.000 0.005 0.000 1.186 105 F CB -0.753 38.250 39.000 0.004 0.000 0.932 105 F HN 0.420 nan 8.300 nan 0.000 0.523 106 G N 0.325 109.263 108.800 0.230 0.000 2.374 106 G HA2 0.208 4.168 3.960 -0.000 0.000 0.298 106 G HA3 0.208 4.168 3.960 -0.000 0.000 0.298 106 G C -1.439 173.505 174.900 0.074 0.000 2.674 106 G CA -0.814 44.354 45.100 0.113 0.000 0.775 106 G HN 0.173 nan 8.290 nan 0.000 0.437 107 K N 1.387 121.819 120.400 0.054 0.000 2.201 107 K HA 0.596 4.916 4.320 -0.000 0.000 0.278 107 K C 0.618 177.228 176.600 0.016 0.000 1.027 107 K CA -0.425 55.880 56.287 0.031 0.000 0.909 107 K CB 0.951 33.467 32.500 0.026 0.000 1.062 107 K HN 0.575 nan 8.250 nan 0.000 0.465 108 S N 1.734 117.437 115.700 0.005 0.000 2.508 108 S HA 0.680 5.150 4.470 -0.000 0.000 0.284 108 S C -0.346 174.239 174.600 -0.026 0.000 1.192 108 S CA -0.696 57.498 58.200 -0.010 0.000 1.070 108 S CB 1.186 64.379 63.200 -0.011 0.000 1.004 108 S HN 0.320 nan 8.310 nan 0.000 0.493 109 V N -1.273 118.618 119.914 -0.038 0.000 3.264 109 V HA 0.874 4.994 4.120 -0.000 0.000 0.294 109 V C 0.258 176.306 176.094 -0.076 0.000 1.429 109 V CA -0.502 61.763 62.300 -0.058 0.000 1.053 109 V CB 0.702 32.511 31.823 -0.022 0.000 1.128 109 V HN 1.942 nan 8.190 nan 0.000 0.452 110 G N 0.952 109.672 108.800 -0.133 0.000 2.738 110 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.262 110 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.262 110 G C -0.319 174.507 174.900 -0.124 0.000 1.032 110 G CA -0.020 45.019 45.100 -0.102 0.000 1.278 110 G HN 1.160 nan 8.290 nan 0.000 0.537 111 T N 1.098 115.514 114.554 -0.231 0.000 2.771 111 T HA 0.813 5.163 4.350 -0.000 0.000 0.291 111 T C 0.723 175.498 174.700 0.126 0.000 0.954 111 T CA 0.861 62.923 62.100 -0.063 0.000 1.045 111 T CB 1.591 70.393 68.868 -0.109 0.000 0.917 111 T HN 1.822 nan 8.240 nan 0.000 0.484 112 A N 2.349 125.301 122.820 0.220 0.000 2.535 112 A HA 0.995 5.315 4.320 -0.000 0.000 0.296 112 A C -1.495 176.372 177.584 0.471 0.000 1.248 112 A CA -0.800 51.422 52.037 0.308 0.000 0.686 112 A CB 1.037 20.172 19.000 0.225 0.000 1.315 112 A HN 1.036 nan 8.150 nan 0.000 0.460 113 A N -0.261 122.791 122.820 0.387 0.000 2.475 113 A HA 0.748 5.068 4.320 -0.000 0.000 0.301 113 A C -0.373 177.349 177.584 0.230 0.000 1.059 113 A CA -0.628 51.598 52.037 0.314 0.000 0.710 113 A CB 1.038 20.240 19.000 0.337 0.000 1.288 113 A HN 0.896 nan 8.150 nan 0.000 0.408 114 R N 1.903 122.473 120.500 0.117 0.000 2.351 114 R HA 0.237 4.577 4.340 -0.000 0.000 0.321 114 R C -0.033 176.332 176.300 0.108 0.000 1.182 114 R CA 0.357 56.530 56.100 0.121 0.000 1.011 114 R CB -0.147 30.203 30.300 0.084 0.000 1.048 114 R HN 0.752 nan 8.270 nan 0.000 0.490 115 S N 3.889 119.655 115.700 0.110 0.000 2.507 115 S HA -0.062 4.408 4.470 -0.000 0.000 0.299 115 S C 0.517 175.201 174.600 0.140 0.000 1.214 115 S CA -0.462 57.792 58.200 0.089 0.000 1.137 115 S CB -0.139 63.097 63.200 0.060 0.000 1.009 115 S HN 0.831 nan 8.310 nan 0.000 0.512 116 H N 1.505 120.597 119.070 0.036 0.000 3.319 116 H HA 0.407 4.963 4.556 -0.000 0.000 0.213 116 H C 1.032 176.370 175.328 0.017 0.000 1.782 116 H CA -0.545 55.520 56.048 0.029 0.000 1.339 116 H CB -1.166 28.615 29.762 0.031 0.000 1.651 116 H HN 0.964 nan 8.280 nan 0.000 0.622 117 G N 1.157 110.019 108.800 0.103 0.000 2.296 117 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.263 117 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.263 117 G C 0.267 175.171 174.900 0.007 0.000 0.887 117 G CA 0.210 45.325 45.100 0.025 0.000 1.318 117 G HN 1.750 nan 8.290 nan 0.000 0.403 118 A N 0.424 123.270 122.820 0.042 0.000 2.435 118 A HA 0.449 4.769 4.320 -0.000 0.000 0.686 118 A C 0.187 177.848 177.584 0.129 0.000 0.138 118 A CA 0.949 53.005 52.037 0.033 0.000 0.024 118 A CB -0.869 18.125 19.000 -0.009 0.000 3.974 118 A HN 3.393 nan 8.150 nan 0.000 0.548 119 N N 0.662 119.416 118.700 0.090 0.000 4.835 119 N HA 0.061 4.801 4.740 -0.000 0.000 0.204 119 N C -0.803 174.734 175.510 0.044 0.000 1.197 119 N CA -0.416 52.726 53.050 0.155 0.000 0.816 119 N CB -0.010 38.667 38.487 0.317 0.000 1.534 119 N HN 1.014 nan 8.380 nan 0.000 0.497 120 H N 0.714 119.786 119.070 0.002 0.000 3.282 120 H HA 0.017 4.573 4.556 -0.000 0.000 0.242 120 H C 0.237 175.494 175.328 -0.119 0.000 0.880 120 H CA 1.333 57.364 56.048 -0.028 0.000 1.392 120 H CB 0.137 29.915 29.762 0.026 0.000 1.525 120 H HN 0.501 nan 8.280 nan 0.000 0.515 121 D N 2.669 122.944 120.400 -0.209 0.000 2.384 121 D HA 0.162 4.802 4.640 -0.000 0.000 0.268 121 D C -0.293 175.749 176.300 -0.431 0.000 1.288 121 D CA 0.202 53.844 54.000 -0.596 0.000 1.013 121 D CB 0.452 40.600 40.800 -1.087 0.000 0.919 121 D HN 0.363 nan 8.370 nan 0.000 0.270 122 F N 0.028 119.816 119.950 -0.270 0.000 2.532 122 F HA 0.519 5.046 4.527 -0.000 0.000 0.321 122 F C 0.000 175.945 175.800 0.241 0.000 1.089 122 F CA -1.217 56.696 58.000 -0.145 0.000 0.926 122 F CB 1.849 40.590 39.000 -0.432 0.000 1.168 122 F HN -0.065 nan 8.300 nan 0.000 0.459 123 I N 1.634 122.605 120.570 0.668 0.000 2.707 123 I HA 0.679 4.849 4.170 -0.000 0.000 0.309 123 I C -0.316 175.968 176.117 0.278 0.000 1.001 123 I CA -1.136 60.515 61.300 0.586 0.000 1.129 123 I CB 2.065 40.266 38.000 0.335 0.000 1.308 123 I HN 0.730 nan 8.210 nan 0.000 0.466 124 A N 4.020 126.782 122.820 -0.097 0.000 2.893 124 A HA 0.357 4.677 4.320 -0.000 0.000 0.333 124 A C -1.570 175.947 177.584 -0.112 0.000 1.152 124 A CA -0.229 51.455 52.037 -0.587 0.000 0.782 124 A CB -0.004 18.540 19.000 -0.759 0.000 1.108 124 A HN 0.686 nan 8.150 nan 0.000 0.469 125 W N 2.078 123.268 121.300 -0.183 0.000 2.391 125 W HA 0.631 5.291 4.660 0.000 0.000 0.311 125 W C -0.510 175.959 176.519 -0.083 0.000 1.087 125 W CA 0.341 57.635 57.345 -0.086 0.000 1.209 125 W CB 1.569 31.008 29.460 -0.034 0.000 1.273 125 W HN 0.473 nan 8.180 nan 0.000 0.482 126 V N 4.620 124.336 119.914 -0.330 0.000 3.218 126 V HA -0.017 4.103 4.120 -0.000 0.000 0.266 126 V C 0.424 176.336 176.094 -0.303 0.000 1.831 126 V CA -1.060 61.118 62.300 -0.203 0.000 0.997 126 V CB 1.845 33.609 31.823 -0.099 0.000 1.324 126 V HN 0.644 nan 8.190 nan 0.000 0.469 127 N N 1.942 120.540 118.700 -0.169 0.000 2.025 127 N HA 0.048 4.788 4.740 -0.000 0.000 0.194 127 N C -1.984 173.445 175.510 -0.135 0.000 1.069 127 N CA 1.590 54.556 53.050 -0.138 0.000 0.855 127 N CB -0.512 37.946 38.487 -0.048 0.000 1.054 127 N HN 0.608 nan 8.380 nan 0.000 0.427 128 P HA 0.289 nan 4.420 nan 0.000 0.199 128 P C -1.724 175.523 177.300 -0.087 0.000 1.744 128 P CA -0.129 62.917 63.100 -0.090 0.000 1.454 128 P CB 1.253 32.920 31.700 -0.055 0.000 1.330 129 D N 4.709 125.031 120.400 -0.131 0.000 2.968 129 D HA 0.138 4.778 4.640 -0.000 0.000 0.301 129 D C -1.397 174.740 176.300 -0.272 0.000 1.226 129 D CA -1.793 52.122 54.000 -0.142 0.000 0.746 129 D CB 1.001 41.735 40.800 -0.111 0.000 1.278 129 D HN 0.063 nan 8.370 nan 0.000 0.544 130 P HA -0.183 nan 4.420 nan 0.000 0.220 130 P C 1.334 177.627 177.300 -1.679 0.000 1.144 130 P CA 0.897 63.522 63.100 -0.792 0.000 0.800 130 P CB 0.321 31.853 31.700 -0.279 0.000 0.772 131 A N 0.408 122.828 122.820 -0.666 0.000 1.859 131 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 131 A C 2.522 179.899 177.584 -0.345 0.000 1.198 131 A CA 2.418 54.301 52.037 -0.257 0.000 0.629 131 A CB -1.672 17.333 19.000 0.007 0.000 0.830 131 A HN 0.100 nan 8.150 nan 0.000 0.446 132 V N 0.814 120.555 119.914 -0.288 0.000 2.233 132 V HA -0.343 3.777 4.120 -0.000 0.000 0.247 132 V C 2.676 178.570 176.094 -0.333 0.000 1.050 132 V CA 2.824 64.991 62.300 -0.223 0.000 1.010 132 V CB -1.057 30.624 31.823 -0.237 0.000 0.637 132 V HN 0.913 nan 8.190 nan 0.000 0.444 133 E N 1.160 121.082 120.200 -0.462 0.000 2.095 133 E HA -0.310 4.040 4.350 -0.000 0.000 0.212 133 E C 1.802 178.361 176.600 -0.068 0.000 1.044 133 E CA 2.645 58.868 56.400 -0.294 0.000 0.857 133 E CB -0.973 28.514 29.700 -0.355 0.000 0.764 133 E HN 0.496 nan 8.360 nan 0.000 0.462 134 F N 1.407 121.381 119.950 0.040 0.000 2.043 134 F HA -0.088 4.439 4.527 0.000 0.000 0.297 134 F C 2.767 178.622 175.800 0.092 0.000 1.121 134 F CA 0.960 58.992 58.000 0.052 0.000 1.199 134 F CB -1.768 37.260 39.000 0.047 0.000 0.968 134 F HN 0.235 nan 8.300 nan 0.000 0.478 135 A N 0.337 123.304 122.820 0.245 0.000 1.882 135 A HA -0.314 4.006 4.320 -0.000 0.000 0.220 135 A C 2.304 180.046 177.584 0.263 0.000 1.253 135 A CA 2.285 54.457 52.037 0.225 0.000 0.664 135 A CB -1.793 17.353 19.000 0.242 0.000 0.838 135 A HN 0.650 nan 8.150 nan 0.000 0.460 136 W N 0.137 121.406 121.300 -0.052 0.000 2.301 136 W HA -0.323 4.337 4.660 -0.000 0.000 0.325 136 W C 2.757 179.383 176.519 0.178 0.000 1.250 136 W CA 1.527 58.847 57.345 -0.042 0.000 1.261 136 W CB -0.128 29.307 29.460 -0.043 0.000 1.157 136 W HN 0.522 nan 8.180 nan 0.000 0.473 137 R N 1.204 122.001 120.500 0.495 0.000 2.224 137 R HA -0.304 4.036 4.340 -0.000 0.000 0.251 137 R C 1.834 178.265 176.300 0.218 0.000 1.123 137 R CA 2.682 58.970 56.100 0.314 0.000 0.944 137 R CB -1.312 29.080 30.300 0.153 0.000 0.910 137 R HN 0.278 nan 8.270 nan 0.000 0.440 138 R N 0.298 120.849 120.500 0.085 0.000 2.132 138 R HA -0.159 4.181 4.340 -0.000 0.000 0.233 138 R C 2.590 178.798 176.300 -0.152 0.000 1.125 138 R CA 2.090 58.095 56.100 -0.158 0.000 0.914 138 R CB -0.982 29.049 30.300 -0.448 0.000 0.845 138 R HN 0.490 nan 8.270 nan 0.000 0.431 139 A N 0.752 123.508 122.820 -0.107 0.000 1.985 139 A HA -0.275 4.045 4.320 -0.000 0.000 0.223 139 A C 1.934 179.421 177.584 -0.162 0.000 1.189 139 A CA 1.815 53.777 52.037 -0.126 0.000 0.658 139 A CB -0.912 18.018 19.000 -0.117 0.000 0.820 139 A HN 0.396 nan 8.150 nan 0.000 0.464 140 Y N -0.646 119.553 120.300 -0.169 0.000 2.044 140 Y HA -0.280 4.270 4.550 -0.000 0.000 0.264 140 Y C 2.877 178.708 175.900 -0.115 0.000 1.111 140 Y CA 2.064 60.068 58.100 -0.160 0.000 1.088 140 Y CB -0.548 37.837 38.460 -0.124 0.000 0.981 140 Y HN 0.194 nan 8.280 nan 0.000 0.478 141 M N 0.249 119.917 119.600 0.113 0.000 2.146 141 M HA -0.330 4.150 4.480 -0.000 0.000 0.251 141 M C 1.880 178.188 176.300 0.012 0.000 1.083 141 M CA 2.014 57.336 55.300 0.037 0.000 1.076 141 M CB -1.432 31.173 32.600 0.009 0.000 1.332 141 M HN 0.213 nan 8.290 nan 0.000 0.400 142 K N 1.664 122.054 120.400 -0.015 0.000 1.992 142 K HA -0.090 4.230 4.320 -0.000 0.000 0.227 142 K C 1.147 177.734 176.600 -0.022 0.000 1.016 142 K CA 1.601 57.874 56.287 -0.023 0.000 1.059 142 K CB -1.365 31.104 32.500 -0.053 0.000 0.752 142 K HN 0.245 nan 8.250 nan 0.000 0.449 143 V N -1.155 118.727 119.914 -0.053 0.000 3.011 143 V HA -0.300 3.820 4.120 -0.000 0.000 0.198 143 V C 1.201 177.278 176.094 -0.028 0.000 1.992 143 V CA 2.833 65.100 62.300 -0.053 0.000 1.556 143 V CB -1.514 30.247 31.823 -0.103 0.000 1.212 143 V HN 0.964 nan 8.190 nan 0.000 0.479 144 T N -3.021 111.518 114.554 -0.026 0.000 3.056 144 T HA 0.349 4.699 4.350 -0.000 0.000 0.243 144 T C -0.909 173.786 174.700 -0.008 0.000 0.995 144 T CA 0.518 62.611 62.100 -0.012 0.000 1.091 144 T CB -0.441 68.423 68.868 -0.006 0.000 0.990 144 T HN 1.011 nan 8.240 nan 0.000 0.464 145 P HA 0.335 nan 4.420 nan 0.000 0.212 145 P C 0.337 177.630 177.300 -0.011 0.000 1.860 145 P CA 0.228 63.323 63.100 -0.008 0.000 1.135 145 P CB 0.347 32.044 31.700 -0.005 0.000 1.801 146 T N -1.121 113.431 114.554 -0.005 0.000 12.091 146 T HA -0.341 4.009 4.350 -0.000 0.000 0.419 146 T C 0.775 175.483 174.700 0.013 0.000 1.442 146 T CA 1.188 63.288 62.100 0.001 0.000 2.394 146 T CB -2.645 66.220 68.868 -0.005 0.000 2.865 146 T HN 0.425 nan 8.240 nan 0.000 0.872 147 V N 1.935 121.848 119.914 -0.001 0.000 3.765 147 V HA -0.204 3.916 4.120 -0.000 0.000 0.536 147 V C 0.349 176.483 176.094 0.066 0.000 0.682 147 V CA 0.800 63.108 62.300 0.013 0.000 2.098 147 V CB -0.620 31.199 31.823 -0.006 0.000 2.497 147 V HN 1.138 nan 8.190 nan 0.000 0.519 148 N N 1.243 119.987 118.700 0.073 0.000 2.400 148 N HA 0.635 5.375 4.740 -0.000 0.000 0.288 148 N C -0.752 174.843 175.510 0.143 0.000 1.024 148 N CA -0.957 52.121 53.050 0.046 0.000 0.894 148 N CB 0.971 39.455 38.487 -0.005 0.000 1.173 148 N HN 0.588 nan 8.380 nan 0.000 0.487 149 I N 2.936 123.403 120.570 -0.173 0.000 2.371 149 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 149 I C -0.409 175.614 176.117 -0.157 0.000 1.028 149 I CA -0.026 60.956 61.300 -0.530 0.000 1.345 149 I CB 0.967 38.513 38.000 -0.757 0.000 1.407 149 I HN 0.606 nan 8.210 nan 0.000 0.501 150 D N 2.620 123.006 120.400 -0.024 0.000 2.692 150 D HA 0.621 5.261 4.640 -0.000 0.000 0.303 150 D C -1.225 175.090 176.300 0.025 0.000 1.278 150 D CA -0.844 53.154 54.000 -0.003 0.000 0.852 150 D CB 0.951 41.752 40.800 0.003 0.000 1.375 150 D HN 0.298 nan 8.370 nan 0.000 0.453 151 S N -0.710 114.994 115.700 0.006 0.000 2.536 151 S HA 0.818 5.288 4.470 -0.000 0.000 0.298 151 S C -1.143 173.468 174.600 0.020 0.000 1.083 151 S CA -0.787 57.417 58.200 0.007 0.000 0.995 151 S CB 1.675 64.867 63.200 -0.014 0.000 1.058 151 S HN 0.459 nan 8.310 nan 0.000 0.488 152 S N 1.783 117.511 115.700 0.046 0.000 2.536 152 S HA 0.649 5.119 4.470 -0.000 0.000 0.287 152 S C -2.729 171.935 174.600 0.107 0.000 1.101 152 S CA -1.531 56.725 58.200 0.092 0.000 0.950 152 S CB 1.129 64.432 63.200 0.171 0.000 1.056 152 S HN 0.404 nan 8.310 nan 0.000 0.481 153 P HA -0.233 nan 4.420 nan 0.000 0.019 153 P C 0.072 177.419 177.300 0.077 0.000 0.498 153 P CA 1.842 65.003 63.100 0.102 0.000 1.036 153 P CB -0.620 31.168 31.700 0.146 0.000 1.898 154 A N 0.054 122.897 122.820 0.038 0.000 3.332 154 A HA 0.275 4.595 4.320 -0.000 0.000 0.195 154 A C 1.314 178.892 177.584 -0.010 0.000 0.914 154 A CA 0.776 52.820 52.037 0.011 0.000 2.116 154 A CB -1.076 17.925 19.000 0.001 0.000 0.584 154 A HN 0.941 nan 8.150 nan 0.000 0.540 155 G N -0.431 108.358 108.800 -0.020 0.000 1.745 155 G HA2 0.287 4.247 3.960 -0.000 0.000 0.063 155 G HA3 0.287 4.247 3.960 -0.000 0.000 0.063 155 G C 0.267 175.131 174.900 -0.061 0.000 1.838 155 G CA 1.132 46.213 45.100 -0.032 0.000 1.210 155 G HN 1.708 nan 8.290 nan 0.000 0.375 156 N N 0.209 118.855 118.700 -0.089 0.000 1.939 156 N HA 0.473 5.213 4.740 -0.000 0.000 0.265 156 N C 0.257 175.682 175.510 -0.142 0.000 1.348 156 N CA 2.004 54.974 53.050 -0.133 0.000 0.746 156 N CB 0.681 39.109 38.487 -0.098 0.000 1.341 156 N HN 2.383 nan 8.380 nan 0.000 0.582 157 A N 0.000 122.761 122.820 -0.099 0.000 2.254 157 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 157 A CA 0.000 51.988 52.037 -0.081 0.000 0.836 157 A CB 0.000 18.942 19.000 -0.096 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486