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 1ii4_1_D DATA FIRST_RESID 21 DATA SEQUENCE FPPGHFKDPK RLYCKNGGFF LRIHPDGRVD GVREKSDPHI KLQLQAEERG DATA SEQUENCE VVSIKGVSAN RYLAMKEDGR LLASKSVTDE CFFFERLESN NYNTYRSRKY DATA SEQUENCE TSWYVALKRT GQYKLGSKTG PGQKAILFLP MSAK 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 21 F HA 0.000 nan 4.527 nan 0.000 0.279 21 F C 0.000 175.822 175.800 0.037 0.000 0.967 21 F CA 0.000 58.022 58.000 0.037 0.000 1.383 21 F CB 0.000 39.031 39.000 0.052 0.000 1.145 22 P HA 0.181 nan 4.420 nan 0.000 0.266 22 P C -1.654 175.736 177.300 0.149 0.000 1.195 22 P CA -0.727 62.460 63.100 0.145 0.000 0.768 22 P CB 0.243 32.015 31.700 0.119 0.000 0.838 23 P HA -0.185 nan 4.420 nan 0.000 0.203 23 P C 0.546 177.904 177.300 0.097 0.000 1.002 23 P CA 1.102 64.254 63.100 0.087 0.000 0.964 23 P CB -0.821 30.914 31.700 0.059 0.000 0.727 24 G N 0.350 109.203 108.800 0.088 0.000 2.882 24 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.229 24 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.229 24 G C -0.404 174.583 174.900 0.145 0.000 0.894 24 G CA 0.400 45.560 45.100 0.101 0.000 0.963 24 G HN 0.723 nan 8.290 nan 0.000 0.415 25 H N 1.665 120.737 119.070 0.004 0.000 2.489 25 H HA 0.421 4.976 4.556 -0.001 0.000 0.343 25 H C 1.140 176.444 175.328 -0.041 0.000 1.086 25 H CA -1.006 55.016 56.048 -0.043 0.000 1.198 25 H CB 0.815 30.495 29.762 -0.136 0.000 1.490 25 H HN 0.453 nan 8.280 nan 0.000 0.504 26 F N 2.809 122.503 119.950 -0.427 0.000 2.307 26 F HA -0.046 4.481 4.527 -0.000 0.000 0.301 26 F C 1.305 177.008 175.800 -0.162 0.000 1.076 26 F CA 0.995 58.847 58.000 -0.247 0.000 1.383 26 F CB -0.219 38.644 39.000 -0.229 0.000 1.055 26 F HN 0.352 nan 8.300 nan 0.000 0.526 27 K N 0.137 120.105 120.400 -0.719 0.000 2.305 27 K HA -0.024 4.295 4.320 -0.001 0.000 0.199 27 K C 0.058 176.603 176.600 -0.092 0.000 1.047 27 K CA 0.359 56.449 56.287 -0.329 0.000 0.976 27 K CB -0.193 32.092 32.500 -0.358 0.000 0.765 27 K HN 0.220 nan 8.250 nan 0.000 0.474 28 D N 2.116 122.483 120.400 -0.055 0.000 2.423 28 D HA 0.031 4.670 4.640 -0.001 0.000 0.238 28 D C -2.254 174.047 176.300 0.002 0.000 1.142 28 D CA -1.439 52.557 54.000 -0.008 0.000 0.884 28 D CB 0.454 41.264 40.800 0.017 0.000 1.199 28 D HN 0.054 nan 8.370 nan 0.000 0.438 29 P HA 0.167 nan 4.420 nan 0.000 0.272 29 P C -0.609 176.692 177.300 0.001 0.000 1.230 29 P CA -0.255 62.839 63.100 -0.010 0.000 0.788 29 P CB 1.161 32.844 31.700 -0.027 0.000 0.949 30 K N 0.545 120.948 120.400 0.005 0.000 2.469 30 K HA 0.536 4.855 4.320 -0.001 0.000 0.268 30 K C -0.210 176.406 176.600 0.026 0.000 1.027 30 K CA -0.876 55.428 56.287 0.028 0.000 0.893 30 K CB 2.135 34.676 32.500 0.068 0.000 1.460 30 K HN 0.294 nan 8.250 nan 0.000 0.449 31 R N 0.840 121.383 120.500 0.071 0.000 2.589 31 R HA 0.458 4.798 4.340 -0.001 0.000 0.293 31 R C -0.782 175.691 176.300 0.288 0.000 0.963 31 R CA -0.753 55.420 56.100 0.123 0.000 0.905 31 R CB 0.980 31.298 30.300 0.030 0.000 1.144 31 R HN 0.338 nan 8.270 nan 0.000 0.459 32 L N 4.001 125.429 121.223 0.341 0.000 2.283 32 L HA 0.302 4.642 4.340 -0.001 0.000 0.281 32 L C -0.825 176.437 176.870 0.653 0.000 1.033 32 L CA -0.753 54.340 54.840 0.421 0.000 0.848 32 L CB 0.502 42.639 42.059 0.130 0.000 1.226 32 L HN 0.559 nan 8.230 nan 0.000 0.429 33 Y N 3.775 124.354 120.300 0.465 0.000 2.359 33 Y HA 0.216 4.765 4.550 -0.001 0.000 0.334 33 Y C -0.010 175.966 175.900 0.126 0.000 1.058 33 Y CA -0.264 57.936 58.100 0.166 0.000 1.244 33 Y CB 1.113 39.589 38.460 0.026 0.000 1.187 33 Y HN 0.572 nan 8.280 nan 0.000 0.510 34 C N 7.731 126.657 119.300 -0.624 0.000 2.273 34 C HA 0.512 4.972 4.460 -0.001 0.000 0.328 34 C C 1.327 175.776 174.990 -0.902 0.000 1.275 34 C CA 0.079 58.596 59.018 -0.835 0.000 1.704 34 C CB -0.629 26.644 27.740 -0.777 0.000 2.326 34 C HN 1.138 nan 8.230 nan 0.000 0.517 35 K N 4.066 124.090 120.400 -0.628 0.000 2.074 35 K HA -0.197 4.123 4.320 -0.001 0.000 0.209 35 K C 1.062 177.436 176.600 -0.377 0.000 1.048 35 K CA 2.000 58.023 56.287 -0.440 0.000 0.926 35 K CB -1.017 31.143 32.500 -0.567 0.000 0.713 35 K HN 0.894 nan 8.250 nan 0.000 0.444 36 N N 0.148 118.630 118.700 -0.362 0.000 2.394 36 N HA 0.193 4.933 4.740 -0.001 0.000 0.288 36 N C 0.871 176.337 175.510 -0.074 0.000 1.272 36 N CA 0.541 53.470 53.050 -0.202 0.000 1.004 36 N CB -0.180 38.197 38.487 -0.184 0.000 1.393 36 N HN 0.592 nan 8.380 nan 0.000 0.488 37 G N 2.325 111.064 108.800 -0.102 0.000 2.225 37 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.254 37 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.254 37 G C 0.688 175.257 174.900 -0.552 0.000 0.988 37 G CA 0.017 45.033 45.100 -0.140 0.000 0.625 37 G HN 1.166 nan 8.290 nan 0.000 0.527 38 G N -1.058 107.411 108.800 -0.551 0.000 2.212 38 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.255 38 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.255 38 G C 0.117 174.532 174.900 -0.808 0.000 1.062 38 G CA 0.421 45.082 45.100 -0.731 0.000 0.815 38 G HN 1.286 nan 8.290 nan 0.000 0.497 39 F N -0.725 118.914 119.950 -0.518 0.000 2.397 39 F HA 0.760 5.286 4.527 -0.001 0.000 0.331 39 F C 0.670 176.276 175.800 -0.324 0.000 1.090 39 F CA -1.239 56.579 58.000 -0.304 0.000 1.065 39 F CB 0.851 39.770 39.000 -0.135 0.000 1.184 39 F HN -0.012 nan 8.300 nan 0.000 0.499 40 F N 2.442 122.536 119.950 0.239 0.000 2.394 40 F HA 0.362 4.888 4.527 -0.001 0.000 0.340 40 F C 0.038 175.962 175.800 0.206 0.000 1.105 40 F CA -0.872 57.264 58.000 0.227 0.000 1.124 40 F CB 0.973 40.087 39.000 0.190 0.000 1.145 40 F HN 0.166 nan 8.300 nan 0.000 0.505 41 L N 4.823 126.285 121.223 0.398 0.000 2.462 41 L HA 0.231 4.570 4.340 -0.001 0.000 0.272 41 L C -0.025 176.924 176.870 0.131 0.000 1.166 41 L CA 0.283 55.264 54.840 0.236 0.000 0.880 41 L CB 0.000 42.139 42.059 0.133 0.000 1.142 41 L HN 0.669 nan 8.230 nan 0.000 0.473 42 R N 5.736 126.269 120.500 0.056 0.000 2.494 42 R HA 0.609 4.948 4.340 -0.001 0.000 0.305 42 R C -1.367 174.828 176.300 -0.175 0.000 0.959 42 R CA -0.653 55.412 56.100 -0.059 0.000 0.864 42 R CB 1.002 31.241 30.300 -0.102 0.000 1.159 42 R HN 0.761 nan 8.270 nan 0.000 0.446 43 I N 5.297 125.763 120.570 -0.173 0.000 2.390 43 I HA 0.266 4.436 4.170 -0.001 0.000 0.283 43 I C -0.040 175.949 176.117 -0.215 0.000 1.016 43 I CA -0.871 60.333 61.300 -0.160 0.000 1.151 43 I CB 1.055 38.999 38.000 -0.093 0.000 1.293 43 I HN 0.519 nan 8.210 nan 0.000 0.458 44 H N 6.808 125.818 119.070 -0.099 0.000 2.690 44 H HA 0.124 4.680 4.556 -0.000 0.000 0.365 44 H C -1.607 173.596 175.328 -0.209 0.000 1.142 44 H CA -1.674 54.225 56.048 -0.249 0.000 1.417 44 H CB 0.894 30.557 29.762 -0.165 0.000 1.446 44 H HN 0.322 nan 8.280 nan 0.000 0.599 45 P HA -0.138 nan 4.420 nan 0.000 0.219 45 P C 0.897 178.189 177.300 -0.014 0.000 1.146 45 P CA 1.443 64.507 63.100 -0.060 0.000 0.808 45 P CB 0.229 31.893 31.700 -0.059 0.000 0.779 46 D N -2.141 118.253 120.400 -0.010 0.000 2.328 46 D HA 0.058 4.698 4.640 -0.001 0.000 0.226 46 D C 1.277 177.589 176.300 0.021 0.000 1.066 46 D CA 0.636 54.635 54.000 -0.001 0.000 0.861 46 D CB -0.525 40.261 40.800 -0.024 0.000 0.912 46 D HN 0.217 nan 8.370 nan 0.000 0.521 47 G N 1.157 109.978 108.800 0.036 0.000 2.176 47 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.253 47 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.253 47 G C 0.385 175.329 174.900 0.073 0.000 0.979 47 G CA -0.148 44.979 45.100 0.045 0.000 0.641 47 G HN 0.425 nan 8.290 nan 0.000 0.530 48 R N -0.059 120.509 120.500 0.113 0.000 2.590 48 R HA 0.485 4.824 4.340 -0.001 0.000 0.274 48 R C -0.231 176.209 176.300 0.233 0.000 1.061 48 R CA 0.109 56.314 56.100 0.175 0.000 1.081 48 R CB 0.878 31.261 30.300 0.138 0.000 0.984 48 R HN 0.092 nan 8.270 nan 0.000 0.448 49 V N 4.206 124.253 119.914 0.222 0.000 2.588 49 V HA 0.335 4.455 4.120 -0.001 0.000 0.304 49 V C -0.459 175.786 176.094 0.252 0.000 1.042 49 V CA -0.412 61.987 62.300 0.165 0.000 0.877 49 V CB 1.776 33.641 31.823 0.070 0.000 0.996 49 V HN 1.039 nan 8.190 nan 0.000 0.425 50 D N 2.971 123.457 120.400 0.145 0.000 3.182 50 D HA 0.562 5.201 4.640 -0.001 0.000 0.352 50 D C -0.350 175.990 176.300 0.068 0.000 1.421 50 D CA -0.083 53.987 54.000 0.116 0.000 0.912 50 D CB 1.381 42.248 40.800 0.112 0.000 1.461 50 D HN 0.774 nan 8.370 nan 0.000 0.548 51 G N -1.231 107.581 108.800 0.019 0.000 2.563 51 G HA2 0.712 4.672 3.960 -0.001 0.000 0.302 51 G HA3 0.712 4.672 3.960 -0.001 0.000 0.302 51 G C -0.662 174.369 174.900 0.218 0.000 1.301 51 G CA -0.392 44.769 45.100 0.102 0.000 0.965 51 G HN 1.154 nan 8.290 nan 0.000 0.480 52 V N -1.137 119.008 119.914 0.385 0.000 3.181 52 V HA 0.653 4.773 4.120 -0.001 0.000 0.308 52 V C 0.494 176.842 176.094 0.424 0.000 1.214 52 V CA -1.233 61.318 62.300 0.419 0.000 1.053 52 V CB 2.073 34.066 31.823 0.284 0.000 1.069 52 V HN 0.739 nan 8.190 nan 0.000 0.441 53 R N -0.721 119.951 120.500 0.287 0.000 2.282 53 R HA 0.233 4.572 4.340 -0.001 0.000 0.195 53 R C 0.174 176.668 176.300 0.323 0.000 0.909 53 R CA 0.035 56.247 56.100 0.186 0.000 1.039 53 R CB 0.406 30.691 30.300 -0.025 0.000 1.015 53 R HN 0.864 nan 8.270 nan 0.000 0.513 54 E N 2.208 122.561 120.200 0.255 0.000 2.081 54 E HA 0.023 4.373 4.350 -0.001 0.000 0.270 54 E C 1.009 177.682 176.600 0.122 0.000 1.180 54 E CA 0.219 56.723 56.400 0.174 0.000 0.926 54 E CB 0.870 30.639 29.700 0.115 0.000 1.035 54 E HN 0.150 nan 8.360 nan 0.000 0.418 55 K N 2.677 123.129 120.400 0.086 0.000 2.218 55 K HA -0.193 4.126 4.320 -0.001 0.000 0.205 55 K C 1.877 178.373 176.600 -0.174 0.000 1.046 55 K CA 1.923 58.093 56.287 -0.195 0.000 0.933 55 K CB -0.981 31.455 32.500 -0.108 0.000 0.728 55 K HN 0.643 nan 8.250 nan 0.000 0.454 56 S N 0.357 116.016 115.700 -0.067 0.000 2.461 56 S HA -0.061 4.409 4.470 -0.001 0.000 0.228 56 S C 0.803 175.361 174.600 -0.069 0.000 1.005 56 S CA 0.286 58.448 58.200 -0.064 0.000 0.942 56 S CB -0.265 62.918 63.200 -0.027 0.000 0.776 56 S HN 0.597 nan 8.310 nan 0.000 0.514 57 D N 4.003 124.377 120.400 -0.043 0.000 2.586 57 D HA 0.021 4.660 4.640 -0.001 0.000 0.234 57 D C -1.107 175.129 176.300 -0.107 0.000 1.132 57 D CA -1.177 52.805 54.000 -0.030 0.000 0.860 57 D CB 1.254 42.080 40.800 0.042 0.000 1.159 57 D HN 0.177 nan 8.370 nan 0.000 0.490 58 P HA -0.104 nan 4.420 nan 0.000 0.229 58 P C 0.453 177.531 177.300 -0.370 0.000 1.160 58 P CA 0.813 63.731 63.100 -0.303 0.000 0.777 58 P CB 0.211 31.678 31.700 -0.388 0.000 0.814 59 H N 0.063 119.105 119.070 -0.046 0.000 2.538 59 H HA 0.217 4.773 4.556 -0.001 0.000 0.286 59 H C 1.600 176.870 175.328 -0.096 0.000 1.035 59 H CA 0.242 56.244 56.048 -0.077 0.000 1.169 59 H CB -0.082 29.618 29.762 -0.102 0.000 1.417 59 H HN 0.362 nan 8.280 nan 0.000 0.567 60 I N -3.188 117.369 120.570 -0.021 0.000 4.082 60 I HA 0.300 4.470 4.170 -0.001 0.000 0.337 60 I C 0.730 176.814 176.117 -0.055 0.000 1.352 60 I CA -0.444 60.844 61.300 -0.021 0.000 1.097 60 I CB 0.016 38.002 38.000 -0.024 0.000 1.048 60 I HN -0.170 nan 8.210 nan 0.000 0.393 61 K N 3.046 123.400 120.400 -0.076 0.000 2.316 61 K HA 0.673 4.993 4.320 -0.001 0.000 0.289 61 K C -0.783 175.779 176.600 -0.064 0.000 1.070 61 K CA -0.052 56.190 56.287 -0.075 0.000 0.928 61 K CB -0.143 32.306 32.500 -0.084 0.000 1.039 61 K HN 0.441 nan 8.250 nan 0.000 0.480 62 L N 0.811 122.000 121.223 -0.057 0.000 2.319 62 L HA 0.611 4.950 4.340 -0.001 0.000 0.267 62 L C -0.124 176.709 176.870 -0.061 0.000 1.011 62 L CA -1.455 53.340 54.840 -0.075 0.000 0.818 62 L CB 2.338 44.342 42.059 -0.092 0.000 1.316 62 L HN 0.697 nan 8.230 nan 0.000 0.432 63 Q N 1.940 121.694 119.800 -0.076 0.000 2.339 63 Q HA 0.484 4.824 4.340 -0.001 0.000 0.268 63 Q C -1.616 174.372 176.000 -0.021 0.000 1.027 63 Q CA -0.213 55.565 55.803 -0.040 0.000 0.759 63 Q CB 1.321 30.031 28.738 -0.047 0.000 1.244 63 Q HN 0.466 nan 8.270 nan 0.000 0.464 64 L N 3.122 124.355 121.223 0.018 0.000 2.350 64 L HA 0.565 4.905 4.340 -0.001 0.000 0.275 64 L C -0.321 176.612 176.870 0.105 0.000 1.099 64 L CA -0.578 54.294 54.840 0.053 0.000 0.808 64 L CB 1.451 43.556 42.059 0.077 0.000 1.149 64 L HN 0.713 nan 8.230 nan 0.000 0.442 65 Q N 2.291 122.172 119.800 0.135 0.000 2.271 65 Q HA 0.562 4.901 4.340 -0.001 0.000 0.268 65 Q C -1.155 174.947 176.000 0.169 0.000 1.021 65 Q CA -0.422 55.474 55.803 0.156 0.000 0.802 65 Q CB 2.061 30.897 28.738 0.164 0.000 1.282 65 Q HN 0.703 nan 8.270 nan 0.000 0.431 66 A N 2.893 125.795 122.820 0.136 0.000 2.409 66 A HA 0.395 4.714 4.320 -0.001 0.000 0.262 66 A C 0.440 178.078 177.584 0.090 0.000 1.113 66 A CA -0.101 52.000 52.037 0.107 0.000 0.790 66 A CB 0.621 19.651 19.000 0.050 0.000 1.046 66 A HN 0.888 nan 8.150 nan 0.000 0.496 67 E N 1.008 121.248 120.200 0.066 0.000 2.307 67 E HA 0.098 4.447 4.350 -0.001 0.000 0.195 67 E C 0.445 176.986 176.600 -0.099 0.000 0.975 67 E CA 1.269 57.649 56.400 -0.033 0.000 0.878 67 E CB 0.203 29.764 29.700 -0.232 0.000 0.845 67 E HN 0.868 nan 8.360 nan 0.000 0.488 68 E N -1.923 118.233 120.200 -0.074 0.000 2.432 68 E HA 0.225 4.574 4.350 -0.001 0.000 0.279 68 E C -0.977 175.609 176.600 -0.024 0.000 1.099 68 E CA -1.009 55.351 56.400 -0.066 0.000 0.859 68 E CB 0.342 29.977 29.700 -0.109 0.000 1.402 68 E HN -0.064 nan 8.360 nan 0.000 0.451 69 R N 0.052 120.546 120.500 -0.011 0.000 2.494 69 R HA 0.137 4.477 4.340 -0.001 0.000 0.291 69 R C 1.066 177.401 176.300 0.059 0.000 0.953 69 R CA 2.133 58.241 56.100 0.014 0.000 1.098 69 R CB -0.431 29.876 30.300 0.013 0.000 0.911 69 R HN 0.931 nan 8.270 nan 0.000 0.407 70 G N 2.345 111.189 108.800 0.074 0.000 2.205 70 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.269 70 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.269 70 G C -0.148 174.858 174.900 0.176 0.000 0.977 70 G CA 0.479 45.662 45.100 0.138 0.000 0.652 70 G HN 0.512 nan 8.290 nan 0.000 0.539 71 V N 0.695 120.663 119.914 0.090 0.000 2.495 71 V HA 0.788 4.907 4.120 -0.001 0.000 0.298 71 V C 0.533 176.699 176.094 0.121 0.000 1.031 71 V CA -0.230 62.085 62.300 0.025 0.000 0.871 71 V CB 1.684 33.414 31.823 -0.155 0.000 0.988 71 V HN 1.143 nan 8.190 nan 0.000 0.432 72 V N 1.634 121.686 119.914 0.230 0.000 3.160 72 V HA 0.983 5.102 4.120 -0.001 0.000 0.310 72 V C -0.318 175.984 176.094 0.346 0.000 1.181 72 V CA -0.556 61.916 62.300 0.287 0.000 1.047 72 V CB 2.249 34.228 31.823 0.259 0.000 1.068 72 V HN 0.961 nan 8.190 nan 0.000 0.441 73 S N 1.060 116.911 115.700 0.253 0.000 2.568 73 S HA 0.845 5.314 4.470 -0.001 0.000 0.302 73 S C -0.795 173.873 174.600 0.114 0.000 1.082 73 S CA -0.742 57.535 58.200 0.129 0.000 1.009 73 S CB 1.497 64.754 63.200 0.095 0.000 1.069 73 S HN 0.887 nan 8.310 nan 0.000 0.500 74 I N 1.701 122.309 120.570 0.064 0.000 2.439 74 I HA 0.426 4.596 4.170 -0.001 0.000 0.283 74 I C -0.349 175.697 176.117 -0.118 0.000 1.023 74 I CA -0.413 60.836 61.300 -0.085 0.000 1.100 74 I CB 1.757 39.599 38.000 -0.264 0.000 1.238 74 I HN 0.659 nan 8.210 nan 0.000 0.445 75 K N 4.898 125.182 120.400 -0.193 0.000 2.235 75 K HA 0.563 4.882 4.320 -0.001 0.000 0.266 75 K C 0.152 176.597 176.600 -0.259 0.000 0.980 75 K CA -0.538 55.514 56.287 -0.391 0.000 0.849 75 K CB 1.607 33.722 32.500 -0.642 0.000 1.098 75 K HN 0.742 nan 8.250 nan 0.000 0.445 76 G N 2.952 111.616 108.800 -0.227 0.000 2.367 76 G HA2 0.096 4.055 3.960 -0.001 0.000 0.280 76 G HA3 0.096 4.055 3.960 -0.001 0.000 0.280 76 G C 0.985 175.810 174.900 -0.125 0.000 1.175 76 G CA -0.587 44.435 45.100 -0.131 0.000 1.001 76 G HN 0.523 nan 8.290 nan 0.000 0.437 77 V N 3.206 123.061 119.914 -0.097 0.000 2.231 77 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 77 V C 2.978 179.046 176.094 -0.045 0.000 1.054 77 V CA 2.667 64.918 62.300 -0.082 0.000 1.015 77 V CB -0.760 31.023 31.823 -0.068 0.000 0.638 77 V HN 0.712 nan 8.190 nan 0.000 0.444 78 S N 0.760 116.456 115.700 -0.006 0.000 2.354 78 S HA -0.214 4.256 4.470 -0.001 0.000 0.219 78 S C 2.205 176.862 174.600 0.095 0.000 1.035 78 S CA 1.486 59.717 58.200 0.052 0.000 1.037 78 S CB -0.870 62.371 63.200 0.069 0.000 0.956 78 S HN 0.670 nan 8.310 nan 0.000 0.428 79 A N 1.670 124.570 122.820 0.133 0.000 2.139 79 A HA -0.159 4.160 4.320 -0.001 0.000 0.221 79 A C 1.204 178.784 177.584 -0.005 0.000 1.159 79 A CA 1.569 53.634 52.037 0.046 0.000 0.662 79 A CB -1.091 17.906 19.000 -0.004 0.000 0.796 79 A HN 0.618 nan 8.150 nan 0.000 0.463 80 N N -1.520 117.154 118.700 -0.042 0.000 2.710 80 N HA -0.185 4.555 4.740 -0.001 0.000 0.249 80 N C -0.269 175.180 175.510 -0.101 0.000 1.059 80 N CA 1.314 54.315 53.050 -0.081 0.000 0.720 80 N CB -1.047 37.428 38.487 -0.021 0.000 0.983 80 N HN 0.725 nan 8.380 nan 0.000 0.544 81 R N -0.276 120.134 120.500 -0.149 0.000 2.854 81 R HA 0.418 4.757 4.340 -0.001 0.000 0.271 81 R C -0.944 175.214 176.300 -0.237 0.000 0.994 81 R CA -0.716 55.333 56.100 -0.086 0.000 0.945 81 R CB 0.945 31.242 30.300 -0.006 0.000 1.194 81 R HN 0.077 nan 8.270 nan 0.000 0.476 82 Y N 0.909 121.185 120.300 -0.040 0.000 2.342 82 Y HA 0.257 4.806 4.550 -0.001 0.000 0.334 82 Y C 0.305 176.180 175.900 -0.042 0.000 1.067 82 Y CA -0.893 57.172 58.100 -0.060 0.000 1.128 82 Y CB 1.015 39.413 38.460 -0.103 0.000 1.200 82 Y HN 0.362 nan 8.280 nan 0.000 0.464 83 L N 3.300 124.565 121.223 0.070 0.000 2.490 83 L HA 0.498 4.838 4.340 -0.001 0.000 0.274 83 L C -0.205 176.796 176.870 0.218 0.000 1.201 83 L CA 0.391 55.264 54.840 0.054 0.000 0.869 83 L CB -0.172 41.824 42.059 -0.105 0.000 1.123 83 L HN 0.747 nan 8.230 nan 0.000 0.484 84 A N 6.412 129.354 122.820 0.203 0.000 2.574 84 A HA 0.643 4.963 4.320 -0.001 0.000 0.297 84 A C -1.114 176.613 177.584 0.239 0.000 1.062 84 A CA -0.645 51.535 52.037 0.238 0.000 0.686 84 A CB 1.309 20.362 19.000 0.087 0.000 1.285 84 A HN 0.773 nan 8.150 nan 0.000 0.403 85 M N 2.230 122.008 119.600 0.297 0.000 2.078 85 M HA 0.575 5.055 4.480 -0.001 0.000 0.320 85 M C 0.146 176.655 176.300 0.349 0.000 0.969 85 M CA -0.430 55.055 55.300 0.308 0.000 0.929 85 M CB 0.887 33.780 32.600 0.489 0.000 1.504 85 M HN 0.967 nan 8.290 nan 0.000 0.419 86 K N 2.354 122.879 120.400 0.208 0.000 2.120 86 K HA 0.496 4.815 4.320 -0.001 0.000 0.245 86 K C 0.948 177.575 176.600 0.047 0.000 1.024 86 K CA 0.589 56.980 56.287 0.173 0.000 0.906 86 K CB -0.468 32.078 32.500 0.077 0.000 1.051 86 K HN 0.887 nan 8.250 nan 0.000 0.491 87 E N 1.021 121.173 120.200 -0.079 0.000 2.136 87 E HA -0.301 4.048 4.350 -0.001 0.000 0.202 87 E C 1.547 178.095 176.600 -0.087 0.000 1.019 87 E CA 2.341 58.528 56.400 -0.355 0.000 0.819 87 E CB -0.962 28.675 29.700 -0.104 0.000 0.739 87 E HN 0.881 nan 8.360 nan 0.000 0.458 88 D N -2.053 118.344 120.400 -0.005 0.000 2.312 88 D HA 0.193 4.833 4.640 -0.001 0.000 0.211 88 D C 1.624 177.822 176.300 -0.169 0.000 0.964 88 D CA 1.467 55.458 54.000 -0.014 0.000 0.877 88 D CB -0.163 40.623 40.800 -0.022 0.000 0.924 88 D HN 1.140 nan 8.370 nan 0.000 0.515 89 G N -1.010 107.733 108.800 -0.096 0.000 2.184 89 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.206 89 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.206 89 G C 0.662 175.471 174.900 -0.152 0.000 0.995 89 G CA 0.311 45.233 45.100 -0.297 0.000 0.651 89 G HN 0.763 nan 8.290 nan 0.000 0.511 90 R N 0.145 120.584 120.500 -0.101 0.000 2.641 90 R HA 0.794 5.134 4.340 -0.001 0.000 0.269 90 R C 0.198 176.291 176.300 -0.346 0.000 1.074 90 R CA 0.441 56.427 56.100 -0.190 0.000 1.133 90 R CB 0.238 30.528 30.300 -0.016 0.000 1.029 90 R HN 0.678 nan 8.270 nan 0.000 0.488 91 L N 2.587 123.282 121.223 -0.879 0.000 2.322 91 L HA 0.744 5.084 4.340 -0.001 0.000 0.281 91 L C -0.762 175.918 176.870 -0.318 0.000 1.014 91 L CA -0.981 53.526 54.840 -0.556 0.000 0.815 91 L CB 1.452 43.129 42.059 -0.637 0.000 1.247 91 L HN 0.845 nan 8.230 nan 0.000 0.421 92 L N 1.895 123.058 121.223 -0.100 0.000 2.630 92 L HA 0.979 5.319 4.340 -0.001 0.000 0.258 92 L C -0.987 175.893 176.870 0.017 0.000 1.072 92 L CA -0.877 53.956 54.840 -0.011 0.000 0.885 92 L CB 1.718 43.787 42.059 0.017 0.000 1.502 92 L HN 0.450 nan 8.230 nan 0.000 0.406 93 A N 0.588 123.426 122.820 0.031 0.000 2.291 93 A HA 0.809 5.129 4.320 -0.001 0.000 0.311 93 A C -0.234 177.382 177.584 0.053 0.000 1.224 93 A CA 0.068 52.127 52.037 0.036 0.000 0.821 93 A CB 0.617 19.623 19.000 0.010 0.000 1.172 93 A HN 1.109 nan 8.150 nan 0.000 0.494 94 S N 1.823 117.571 115.700 0.080 0.000 2.578 94 S HA 0.617 5.087 4.470 -0.001 0.000 0.283 94 S C 1.093 175.773 174.600 0.133 0.000 1.195 94 S CA 0.087 58.336 58.200 0.081 0.000 1.050 94 S CB 1.589 64.822 63.200 0.055 0.000 1.012 94 S HN 1.158 nan 8.310 nan 0.000 0.511 95 K N 1.479 121.939 120.400 0.099 0.000 2.148 95 K HA 0.120 4.440 4.320 -0.001 0.000 0.204 95 K C 1.177 177.868 176.600 0.153 0.000 1.050 95 K CA 1.404 57.764 56.287 0.120 0.000 0.942 95 K CB -1.022 31.520 32.500 0.069 0.000 0.724 95 K HN 1.128 nan 8.250 nan 0.000 0.446 96 S N -0.203 115.539 115.700 0.069 0.000 2.454 96 S HA 0.559 5.028 4.470 -0.001 0.000 0.306 96 S C -0.155 174.359 174.600 -0.144 0.000 1.100 96 S CA -0.757 57.429 58.200 -0.024 0.000 1.087 96 S CB 1.606 64.792 63.200 -0.023 0.000 1.019 96 S HN 0.149 nan 8.310 nan 0.000 0.480 97 V N 4.056 123.745 119.914 -0.375 0.000 2.540 97 V HA 0.342 4.461 4.120 -0.001 0.000 0.297 97 V C 1.164 177.116 176.094 -0.236 0.000 1.024 97 V CA 0.590 62.585 62.300 -0.508 0.000 1.105 97 V CB -0.193 31.222 31.823 -0.680 0.000 0.938 97 V HN 1.153 nan 8.190 nan 0.000 0.482 98 T N 0.433 114.862 114.554 -0.208 0.000 2.773 98 T HA 0.341 4.690 4.350 -0.001 0.000 0.278 98 T C 0.662 175.333 174.700 -0.048 0.000 1.011 98 T CA -0.112 61.933 62.100 -0.092 0.000 1.014 98 T CB 1.671 70.497 68.868 -0.070 0.000 1.293 98 T HN 0.617 nan 8.240 nan 0.000 0.554 99 D N -0.701 119.697 120.400 -0.003 0.000 2.363 99 D HA -0.026 4.614 4.640 -0.001 0.000 0.226 99 D C 0.813 177.058 176.300 -0.092 0.000 1.020 99 D CA 0.372 54.396 54.000 0.039 0.000 0.892 99 D CB -0.134 40.642 40.800 -0.039 0.000 0.900 99 D HN 0.811 nan 8.370 nan 0.000 0.531 100 E N -0.754 119.348 120.200 -0.164 0.000 2.465 100 E HA 0.141 4.490 4.350 -0.001 0.000 0.195 100 E C 0.386 176.770 176.600 -0.360 0.000 1.028 100 E CA -0.219 56.041 56.400 -0.233 0.000 0.899 100 E CB 0.394 30.067 29.700 -0.044 0.000 1.032 100 E HN 0.219 nan 8.360 nan 0.000 0.468 101 C N 0.856 119.854 119.300 -0.504 0.000 2.778 101 C HA 0.312 4.771 4.460 -0.001 0.000 0.294 101 C C -0.166 174.214 174.990 -1.015 0.000 1.331 101 C CA -0.461 58.190 59.018 -0.611 0.000 1.741 101 C CB -1.315 26.071 27.740 -0.590 0.000 2.106 101 C HN 0.162 nan 8.230 nan 0.000 0.603 102 F N 0.357 119.875 119.950 -0.721 0.000 2.495 102 F HA 0.674 5.200 4.527 -0.001 0.000 0.327 102 F C -0.245 174.951 175.800 -1.007 0.000 1.103 102 F CA -1.030 56.602 58.000 -0.613 0.000 0.949 102 F CB 0.855 39.599 39.000 -0.428 0.000 1.142 102 F HN -0.035 nan 8.300 nan 0.000 0.457 103 F N 1.762 121.728 119.950 0.027 0.000 2.578 103 F HA 0.502 5.029 4.527 -0.001 0.000 0.311 103 F C -0.789 175.021 175.800 0.016 0.000 1.094 103 F CA -1.219 56.795 58.000 0.022 0.000 0.923 103 F CB 1.387 40.491 39.000 0.173 0.000 1.230 103 F HN 0.170 nan 8.300 nan 0.000 0.450 104 F N 1.525 121.642 119.950 0.278 0.000 2.472 104 F HA 0.197 4.723 4.527 -0.000 0.000 0.364 104 F C 0.585 176.493 175.800 0.179 0.000 1.090 104 F CA -0.179 57.924 58.000 0.172 0.000 1.188 104 F CB 0.566 39.614 39.000 0.082 0.000 1.105 104 F HN 0.440 nan 8.300 nan 0.000 0.536 105 E N 5.078 125.457 120.200 0.300 0.000 2.174 105 E HA 0.354 4.704 4.350 -0.001 0.000 0.282 105 E C -0.737 175.888 176.600 0.042 0.000 0.992 105 E CA -0.750 55.693 56.400 0.071 0.000 0.803 105 E CB 0.947 30.761 29.700 0.189 0.000 1.090 105 E HN 0.615 nan 8.360 nan 0.000 0.396 106 R N 4.463 124.925 120.500 -0.062 0.000 2.628 106 R HA 0.270 4.610 4.340 -0.001 0.000 0.288 106 R C -1.522 174.772 176.300 -0.010 0.000 0.980 106 R CA -0.905 55.201 56.100 0.010 0.000 0.891 106 R CB 1.082 31.420 30.300 0.062 0.000 1.188 106 R HN 0.444 nan 8.270 nan 0.000 0.450 107 L N 4.874 126.112 121.223 0.024 0.000 2.288 107 L HA 0.306 4.645 4.340 -0.001 0.000 0.283 107 L C -0.245 176.655 176.870 0.050 0.000 1.072 107 L CA -0.005 54.860 54.840 0.041 0.000 0.862 107 L CB 0.565 42.649 42.059 0.041 0.000 1.245 107 L HN 0.569 nan 8.230 nan 0.000 0.432 108 E N 1.916 122.157 120.200 0.068 0.000 2.410 108 E HA 0.036 4.385 4.350 -0.001 0.000 0.255 108 E C 1.231 177.868 176.600 0.062 0.000 1.194 108 E CA 0.636 57.076 56.400 0.068 0.000 0.955 108 E CB 0.490 30.240 29.700 0.083 0.000 0.988 108 E HN 0.720 nan 8.360 nan 0.000 0.461 109 S N 0.912 116.643 115.700 0.052 0.000 2.440 109 S HA -0.204 4.266 4.470 -0.001 0.000 0.238 109 S C 1.069 175.700 174.600 0.051 0.000 1.010 109 S CA 1.294 59.519 58.200 0.042 0.000 0.972 109 S CB -0.308 62.913 63.200 0.034 0.000 0.774 109 S HN 0.555 nan 8.310 nan 0.000 0.501 110 N N 1.486 120.237 118.700 0.084 0.000 2.398 110 N HA 0.012 4.751 4.740 -0.001 0.000 0.188 110 N C -0.166 175.401 175.510 0.095 0.000 1.122 110 N CA 0.298 53.420 53.050 0.119 0.000 0.866 110 N CB -0.904 37.698 38.487 0.191 0.000 0.970 110 N HN 0.279 nan 8.380 nan 0.000 0.462 111 N N -1.011 117.719 118.700 0.049 0.000 2.818 111 N HA -0.197 4.543 4.740 -0.001 0.000 0.250 111 N C -1.444 173.996 175.510 -0.117 0.000 1.108 111 N CA 0.642 53.668 53.050 -0.040 0.000 0.745 111 N CB -1.741 36.682 38.487 -0.108 0.000 1.104 111 N HN 0.455 nan 8.380 nan 0.000 0.557 112 Y N 0.100 120.433 120.300 0.056 0.000 2.587 112 Y HA 0.528 5.078 4.550 -0.000 0.000 0.337 112 Y C 0.854 176.799 175.900 0.075 0.000 1.065 112 Y CA -0.774 57.377 58.100 0.085 0.000 1.126 112 Y CB 1.101 39.602 38.460 0.069 0.000 1.279 112 Y HN -0.114 nan 8.280 nan 0.000 0.489 113 N N -0.070 118.809 118.700 0.299 0.000 2.466 113 N HA 0.531 5.271 4.740 -0.001 0.000 0.294 113 N C -0.994 174.557 175.510 0.067 0.000 1.129 113 N CA -0.577 52.531 53.050 0.096 0.000 0.931 113 N CB 1.561 40.069 38.487 0.034 0.000 1.193 113 N HN 0.610 nan 8.380 nan 0.000 0.500 114 T N -1.918 112.546 114.554 -0.150 0.000 2.900 114 T HA 0.580 4.929 4.350 -0.001 0.000 0.295 114 T C -1.317 173.239 174.700 -0.240 0.000 1.044 114 T CA -0.619 61.494 62.100 0.021 0.000 0.995 114 T CB 0.730 69.696 68.868 0.163 0.000 1.072 114 T HN 0.277 nan 8.240 nan 0.000 0.473 115 Y N 0.695 121.215 120.300 0.367 0.000 2.426 115 Y HA 0.539 5.090 4.550 0.000 0.000 0.325 115 Y C 0.495 176.620 175.900 0.376 0.000 0.989 115 Y CA -0.980 57.278 58.100 0.263 0.000 1.284 115 Y CB 1.499 39.916 38.460 -0.072 0.000 1.104 115 Y HN 0.606 nan 8.280 nan 0.000 0.481 116 R N 1.898 122.665 120.500 0.446 0.000 2.265 116 R HA 0.404 4.744 4.340 -0.001 0.000 0.319 116 R C 0.162 176.709 176.300 0.411 0.000 1.006 116 R CA -0.407 55.814 56.100 0.202 0.000 0.880 116 R CB 0.952 31.189 30.300 -0.105 0.000 1.077 116 R HN 0.644 nan 8.270 nan 0.000 0.454 117 S N 2.647 118.575 115.700 0.380 0.000 2.563 117 S HA -0.055 4.414 4.470 -0.001 0.000 0.294 117 S C 1.208 175.790 174.600 -0.029 0.000 1.279 117 S CA 0.105 58.389 58.200 0.140 0.000 1.069 117 S CB 0.696 64.006 63.200 0.183 0.000 0.828 117 S HN 0.793 nan 8.310 nan 0.000 0.497 118 R N 3.355 123.660 120.500 -0.326 0.000 2.153 118 R HA 0.040 4.380 4.340 -0.001 0.000 0.218 118 R C 2.157 178.300 176.300 -0.262 0.000 1.072 118 R CA 1.300 57.179 56.100 -0.369 0.000 0.990 118 R CB -0.126 29.762 30.300 -0.688 0.000 0.889 118 R HN 0.768 nan 8.270 nan 0.000 0.452 119 K N -0.543 119.589 120.400 -0.448 0.000 2.005 119 K HA -0.077 4.243 4.320 -0.001 0.000 0.206 119 K C -0.245 175.931 176.600 -0.707 0.000 1.044 119 K CA 0.954 56.845 56.287 -0.660 0.000 0.942 119 K CB 0.140 32.023 32.500 -1.029 0.000 0.727 119 K HN 0.049 nan 8.250 nan 0.000 0.439 120 Y N 1.664 121.841 120.300 -0.205 0.000 2.880 120 Y HA 0.132 4.682 4.550 -0.001 0.000 0.329 120 Y C 0.756 176.460 175.900 -0.327 0.000 1.156 120 Y CA -0.675 57.171 58.100 -0.423 0.000 1.348 120 Y CB 0.200 38.263 38.460 -0.662 0.000 1.280 120 Y HN 0.151 nan 8.280 nan 0.000 0.516 121 T N -3.600 110.862 114.554 -0.153 0.000 3.118 121 T HA -0.136 4.214 4.350 -0.001 0.000 0.269 121 T C 1.226 175.859 174.700 -0.111 0.000 1.166 121 T CA 1.525 63.584 62.100 -0.069 0.000 1.073 121 T CB -0.118 68.727 68.868 -0.040 0.000 0.884 121 T HN 0.417 nan 8.240 nan 0.000 0.550 122 S N -0.773 114.827 115.700 -0.167 0.000 2.603 122 S HA 0.277 4.747 4.470 -0.001 0.000 0.232 122 S C -0.454 174.297 174.600 0.251 0.000 1.016 122 S CA -0.833 57.361 58.200 -0.011 0.000 0.976 122 S CB 0.177 63.406 63.200 0.049 0.000 0.921 122 S HN 0.547 nan 8.310 nan 0.000 0.516 123 W N 1.495 122.805 121.300 0.017 0.000 2.417 123 W HA 0.576 5.235 4.660 -0.001 0.000 0.317 123 W C -0.557 175.980 176.519 0.031 0.000 1.121 123 W CA -1.860 55.541 57.345 0.094 0.000 1.208 123 W CB -0.279 29.282 29.460 0.168 0.000 1.253 123 W HN 0.049 nan 8.180 nan 0.000 0.533 124 Y N 0.305 120.855 120.300 0.416 0.000 2.487 124 Y HA 0.434 4.984 4.550 -0.001 0.000 0.337 124 Y C 0.396 176.466 175.900 0.283 0.000 1.076 124 Y CA -1.187 57.115 58.100 0.336 0.000 1.115 124 Y CB 1.140 39.758 38.460 0.263 0.000 1.235 124 Y HN -0.071 nan 8.280 nan 0.000 0.468 125 V N 2.851 123.020 119.914 0.424 0.000 2.555 125 V HA 0.611 4.731 4.120 -0.001 0.000 0.286 125 V C 0.126 176.475 176.094 0.424 0.000 1.044 125 V CA 0.123 62.558 62.300 0.225 0.000 1.026 125 V CB 0.262 32.011 31.823 -0.122 0.000 0.981 125 V HN 0.876 nan 8.190 nan 0.000 0.480 126 A N 5.522 128.552 122.820 0.350 0.000 2.581 126 A HA 0.903 5.222 4.320 -0.001 0.000 0.290 126 A C -1.599 176.118 177.584 0.221 0.000 1.119 126 A CA -0.635 51.592 52.037 0.317 0.000 0.670 126 A CB 1.486 20.595 19.000 0.181 0.000 1.280 126 A HN 0.638 nan 8.150 nan 0.000 0.425 127 L N 0.394 121.653 121.223 0.060 0.000 2.408 127 L HA 0.680 5.019 4.340 -0.001 0.000 0.268 127 L C 0.560 177.367 176.870 -0.104 0.000 0.986 127 L CA -0.878 53.949 54.840 -0.021 0.000 0.820 127 L CB 1.823 43.837 42.059 -0.076 0.000 1.303 127 L HN 1.045 nan 8.230 nan 0.000 0.411 128 K N 0.532 120.848 120.400 -0.140 0.000 2.219 128 K HA 0.525 4.844 4.320 -0.001 0.000 0.258 128 K C 1.082 177.576 176.600 -0.177 0.000 1.008 128 K CA 0.497 56.699 56.287 -0.142 0.000 0.928 128 K CB 0.124 32.532 32.500 -0.154 0.000 0.983 128 K HN 0.775 nan 8.250 nan 0.000 0.484 129 R N 0.525 120.974 120.500 -0.085 0.000 2.293 129 R HA -0.098 4.242 4.340 -0.001 0.000 0.219 129 R C 2.373 178.691 176.300 0.030 0.000 1.091 129 R CA 2.423 58.537 56.100 0.024 0.000 1.004 129 R CB -1.413 28.901 30.300 0.022 0.000 0.865 129 R HN 1.075 nan 8.270 nan 0.000 0.469 130 T N -5.088 109.382 114.554 -0.140 0.000 3.067 130 T HA 0.344 4.694 4.350 -0.001 0.000 0.261 130 T C 1.773 176.218 174.700 -0.425 0.000 1.110 130 T CA 1.137 63.148 62.100 -0.149 0.000 1.113 130 T CB 0.430 69.221 68.868 -0.129 0.000 0.917 130 T HN 1.339 nan 8.240 nan 0.000 0.499 131 G N 0.347 108.584 108.800 -0.939 0.000 2.201 131 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.212 131 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.212 131 G C -0.125 174.423 174.900 -0.587 0.000 0.994 131 G CA -0.360 43.924 45.100 -1.360 0.000 0.644 131 G HN 0.581 nan 8.290 nan 0.000 0.508 132 Q N 0.198 119.754 119.800 -0.406 0.000 2.214 132 Q HA 0.569 4.909 4.340 -0.001 0.000 0.251 132 Q C 0.500 176.352 176.000 -0.247 0.000 0.936 132 Q CA -0.838 54.779 55.803 -0.310 0.000 0.894 132 Q CB 0.809 29.342 28.738 -0.341 0.000 1.252 132 Q HN 0.658 nan 8.270 nan 0.000 0.448 133 Y N -1.488 118.759 120.300 -0.089 0.000 2.335 133 Y HA 0.476 5.025 4.550 -0.001 0.000 0.348 133 Y C 0.081 175.948 175.900 -0.055 0.000 1.280 133 Y CA -0.838 57.231 58.100 -0.051 0.000 1.504 133 Y CB -0.127 38.328 38.460 -0.009 0.000 1.366 133 Y HN 0.452 nan 8.280 nan 0.000 0.621 134 K N 3.149 123.736 120.400 0.312 0.000 2.323 134 K HA 0.570 4.889 4.320 -0.001 0.000 0.259 134 K C -0.800 175.925 176.600 0.210 0.000 0.947 134 K CA -0.885 55.506 56.287 0.173 0.000 0.819 134 K CB 0.613 33.149 32.500 0.061 0.000 1.109 134 K HN 0.885 nan 8.250 nan 0.000 0.429 135 L N 2.503 123.809 121.223 0.138 0.000 2.615 135 L HA 0.011 4.350 4.340 -0.001 0.000 0.284 135 L C 2.101 178.855 176.870 -0.194 0.000 1.237 135 L CA 0.443 55.264 54.840 -0.031 0.000 0.905 135 L CB 0.566 42.553 42.059 -0.120 0.000 1.149 135 L HN 1.060 nan 8.230 nan 0.000 0.499 136 G N 1.399 110.020 108.800 -0.299 0.000 2.469 136 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.220 136 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.220 136 G C 1.543 175.853 174.900 -0.982 0.000 1.136 136 G CA 0.936 45.845 45.100 -0.318 0.000 0.759 136 G HN 0.770 nan 8.290 nan 0.000 0.562 137 S N -0.009 114.730 115.700 -1.601 0.000 2.469 137 S HA 0.003 4.472 4.470 -0.001 0.000 0.238 137 S C 1.726 176.091 174.600 -0.391 0.000 0.998 137 S CA 1.193 58.659 58.200 -1.223 0.000 0.957 137 S CB -0.025 62.650 63.200 -0.875 0.000 0.764 137 S HN 0.436 nan 8.310 nan 0.000 0.514 138 K N 1.883 122.118 120.400 -0.276 0.000 2.399 138 K HA 0.127 4.447 4.320 -0.001 0.000 0.204 138 K C 0.341 176.931 176.600 -0.016 0.000 1.023 138 K CA 0.191 56.419 56.287 -0.098 0.000 1.127 138 K CB 0.668 33.118 32.500 -0.083 0.000 0.856 138 K HN 0.610 nan 8.250 nan 0.000 0.514 139 T N -2.127 112.448 114.554 0.035 0.000 2.943 139 T HA 0.710 5.059 4.350 -0.001 0.000 0.284 139 T C 0.292 175.123 174.700 0.219 0.000 1.015 139 T CA -0.808 61.374 62.100 0.137 0.000 1.042 139 T CB 2.206 71.225 68.868 0.251 0.000 1.055 139 T HN 0.091 nan 8.240 nan 0.000 0.500 140 G N 0.846 109.730 108.800 0.140 0.000 2.704 140 G HA2 0.585 4.544 3.960 -0.001 0.000 0.293 140 G HA3 0.585 4.544 3.960 -0.001 0.000 0.293 140 G C -2.307 172.545 174.900 -0.079 0.000 1.421 140 G CA -1.460 43.723 45.100 0.138 0.000 0.870 140 G HN 0.446 nan 8.290 nan 0.000 0.492 141 P HA -0.133 nan 4.420 nan 0.000 0.217 141 P C 1.759 178.970 177.300 -0.148 0.000 1.151 141 P CA 1.907 64.909 63.100 -0.165 0.000 0.849 141 P CB 0.142 31.872 31.700 0.051 0.000 0.787 142 G N -0.874 107.882 108.800 -0.073 0.000 2.572 142 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.216 142 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.216 142 G C 0.922 175.768 174.900 -0.090 0.000 1.133 142 G CA -0.056 45.005 45.100 -0.065 0.000 0.791 142 G HN 0.347 nan 8.290 nan 0.000 0.538 143 Q N -0.563 119.172 119.800 -0.109 0.000 2.540 143 Q HA 0.163 4.503 4.340 -0.001 0.000 0.256 143 Q C 1.157 177.065 176.000 -0.152 0.000 1.084 143 Q CA 0.266 56.001 55.803 -0.112 0.000 0.956 143 Q CB 0.709 29.390 28.738 -0.095 0.000 1.303 143 Q HN 0.276 nan 8.270 nan 0.000 0.509 144 K N 0.255 120.565 120.400 -0.150 0.000 2.354 144 K HA 0.123 4.442 4.320 -0.001 0.000 0.194 144 K C 1.309 177.766 176.600 -0.237 0.000 1.038 144 K CA 0.671 56.837 56.287 -0.201 0.000 1.052 144 K CB 0.255 32.653 32.500 -0.170 0.000 0.861 144 K HN 0.631 nan 8.250 nan 0.000 0.535 145 A N 1.468 124.180 122.820 -0.179 0.000 2.119 145 A HA 0.012 4.331 4.320 -0.001 0.000 0.216 145 A C 1.800 179.269 177.584 -0.191 0.000 1.152 145 A CA 0.695 52.626 52.037 -0.176 0.000 0.708 145 A CB -0.526 18.421 19.000 -0.089 0.000 0.805 145 A HN 0.514 nan 8.150 nan 0.000 0.460 146 I N -3.356 117.120 120.570 -0.156 0.000 3.883 146 I HA 0.333 4.502 4.170 -0.001 0.000 0.326 146 I C -0.281 175.810 176.117 -0.043 0.000 1.283 146 I CA -0.157 61.128 61.300 -0.025 0.000 1.161 146 I CB 0.013 37.928 38.000 -0.142 0.000 1.012 146 I HN -0.049 nan 8.210 nan 0.000 0.421 147 L N 2.108 123.153 121.223 -0.297 0.000 2.260 147 L HA 0.459 4.799 4.340 -0.001 0.000 0.289 147 L C -1.024 175.632 176.870 -0.356 0.000 1.057 147 L CA -0.198 54.478 54.840 -0.272 0.000 0.811 147 L CB 0.637 42.376 42.059 -0.534 0.000 1.184 147 L HN 0.032 nan 8.230 nan 0.000 0.429 148 F N 3.775 123.833 119.950 0.180 0.000 2.532 148 F HA 0.506 5.032 4.527 -0.002 0.000 0.321 148 F C -0.293 175.787 175.800 0.466 0.000 1.089 148 F CA -0.747 57.438 58.000 0.309 0.000 0.926 148 F CB 1.987 41.200 39.000 0.354 0.000 1.168 148 F HN 0.182 nan 8.300 nan 0.000 0.459 149 L N 6.532 128.161 121.223 0.678 0.000 2.319 149 L HA 0.604 4.944 4.340 -0.001 0.000 0.281 149 L C -2.487 174.629 176.870 0.410 0.000 1.005 149 L CA -2.357 52.768 54.840 0.474 0.000 0.828 149 L CB 1.214 43.513 42.059 0.400 0.000 1.227 149 L HN 0.216 nan 8.230 nan 0.000 0.415 150 P HA 0.237 nan 4.420 nan 0.000 0.276 150 P C -1.115 176.308 177.300 0.206 0.000 1.230 150 P CA -0.128 63.135 63.100 0.270 0.000 0.776 150 P CB 1.043 32.882 31.700 0.232 0.000 0.888 151 M N 0.941 120.665 119.600 0.205 0.000 2.619 151 M HA 0.289 4.769 4.480 -0.001 0.000 0.297 151 M C 0.560 176.919 176.300 0.099 0.000 1.229 151 M CA -0.902 54.489 55.300 0.150 0.000 0.860 151 M CB 2.447 35.168 32.600 0.201 0.000 1.741 151 M HN 0.268 nan 8.290 nan 0.000 0.462 152 S N 0.873 116.610 115.700 0.062 0.000 2.579 152 S HA 0.406 4.876 4.470 -0.001 0.000 0.275 152 S C 0.435 175.033 174.600 -0.003 0.000 1.345 152 S CA -0.161 58.057 58.200 0.031 0.000 1.031 152 S CB 0.866 64.079 63.200 0.023 0.000 0.892 152 S HN 0.743 nan 8.310 nan 0.000 0.529 153 A N 2.899 125.708 122.820 -0.019 0.000 3.105 153 A HA 0.601 4.920 4.320 -0.001 0.000 0.272 153 A C 0.878 178.429 177.584 -0.055 0.000 1.466 153 A CA 0.517 52.522 52.037 -0.054 0.000 1.101 153 A CB -1.952 17.018 19.000 -0.050 0.000 1.065 153 A HN 1.946 nan 8.150 nan 0.000 0.643 154 K N 0.000 120.372 120.400 -0.046 0.000 2.780 154 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 154 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 154 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543