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 2dyy_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKEVIFTENA PKPIGPYSQA IKAGNFLFIA GQIPIDPKTG EIVKGDIKDQ DATA SEQUENCE TRQVLENIKA ILEAAGYSLN DVIKVTVYLK XXNDFAKMNE VYAEYFGESK DATA SEQUENCE PARVAVEVSR LPKDVLIEIE AIAYKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.350 176.300 0.084 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 K N 2.221 122.663 120.400 0.070 0.000 2.419 2 K HA 0.534 4.850 4.320 -0.006 0.000 0.244 2 K C -1.135 175.509 176.600 0.073 0.000 1.045 2 K CA -0.046 56.286 56.287 0.075 0.000 1.004 2 K CB 0.738 33.268 32.500 0.050 0.000 1.376 2 K HN 0.549 nan 8.250 nan 0.000 0.460 3 E N 1.755 122.011 120.200 0.093 0.000 2.191 3 E HA 0.139 4.486 4.350 -0.006 0.000 0.278 3 E C -1.217 175.445 176.600 0.103 0.000 0.972 3 E CA -0.651 55.803 56.400 0.090 0.000 0.804 3 E CB 2.265 32.021 29.700 0.094 0.000 1.110 3 E HN 0.364 nan 8.360 nan 0.000 0.394 4 V N 5.066 125.035 119.914 0.093 0.000 2.364 4 V HA 0.373 4.489 4.120 -0.006 0.000 0.272 4 V C -0.672 175.502 176.094 0.132 0.000 1.036 4 V CA -0.528 61.836 62.300 0.107 0.000 0.880 4 V CB 0.207 32.080 31.823 0.083 0.000 0.991 4 V HN 0.528 nan 8.190 nan 0.000 0.460 5 I N 7.782 128.440 120.570 0.146 0.000 2.519 5 I HA 0.470 4.637 4.170 -0.006 0.000 0.287 5 I C -0.366 175.884 176.117 0.222 0.000 1.047 5 I CA 0.232 61.623 61.300 0.152 0.000 1.381 5 I CB 1.242 39.310 38.000 0.114 0.000 1.417 5 I HN 0.699 nan 8.210 nan 0.000 0.540 6 F N 5.212 125.190 119.950 0.047 0.000 2.653 6 F HA 0.470 4.995 4.527 -0.002 0.000 0.327 6 F C -0.530 175.292 175.800 0.036 0.000 1.195 6 F CA -0.294 57.731 58.000 0.040 0.000 0.993 6 F CB 1.410 40.431 39.000 0.035 0.000 1.259 6 F HN 0.405 nan 8.300 nan 0.000 0.478 7 T N 3.426 117.519 114.554 -0.768 0.000 2.887 7 T HA 0.278 4.624 4.350 -0.006 0.000 0.288 7 T C 0.531 174.796 174.700 -0.725 0.000 1.021 7 T CA -0.252 61.520 62.100 -0.548 0.000 1.000 7 T CB 1.800 70.519 68.868 -0.249 0.000 1.034 7 T HN 0.747 nan 8.240 nan 0.000 0.467 8 E N 2.132 122.090 120.200 -0.403 0.000 2.347 8 E HA 0.056 4.402 4.350 -0.006 0.000 0.196 8 E C 1.314 177.817 176.600 -0.161 0.000 1.008 8 E CA 0.786 57.041 56.400 -0.243 0.000 0.852 8 E CB 0.057 29.710 29.700 -0.078 0.000 0.783 8 E HN 0.531 nan 8.360 nan 0.000 0.505 9 N N 0.277 118.887 118.700 -0.151 0.000 2.567 9 N HA 0.038 4.774 4.740 -0.006 0.000 0.195 9 N C -0.598 174.860 175.510 -0.087 0.000 1.242 9 N CA 0.744 53.739 53.050 -0.092 0.000 0.884 9 N CB 0.537 38.982 38.487 -0.070 0.000 1.007 9 N HN 0.089 nan 8.380 nan 0.000 0.450 10 A N 0.355 123.104 122.820 -0.118 0.000 2.594 10 A HA 0.563 4.879 4.320 -0.006 0.000 0.295 10 A C -2.811 174.736 177.584 -0.062 0.000 1.071 10 A CA -1.394 50.596 52.037 -0.078 0.000 0.685 10 A CB 1.077 20.030 19.000 -0.079 0.000 1.285 10 A HN -0.185 nan 8.150 nan 0.000 0.405 11 P HA 0.019 nan 4.420 nan 0.000 0.261 11 P C -0.601 176.749 177.300 0.083 0.000 1.158 11 P CA 0.470 63.589 63.100 0.031 0.000 0.758 11 P CB 0.303 32.022 31.700 0.033 0.000 0.763 12 K N 6.540 127.021 120.400 0.134 0.000 2.339 12 K HA 0.213 4.529 4.320 -0.006 0.000 0.286 12 K C -2.095 174.622 176.600 0.195 0.000 1.050 12 K CA -1.938 54.505 56.287 0.260 0.000 0.956 12 K CB -0.423 32.219 32.500 0.237 0.000 0.990 12 K HN 0.288 nan 8.250 nan 0.000 0.475 13 P HA 0.130 nan 4.420 nan 0.000 0.275 13 P C -0.760 176.619 177.300 0.133 0.000 1.228 13 P CA -0.447 62.756 63.100 0.171 0.000 0.786 13 P CB 0.455 32.278 31.700 0.205 0.000 0.927 14 I N -0.616 120.033 120.570 0.133 0.000 2.330 14 I HA 0.782 4.949 4.170 -0.006 0.000 0.289 14 I C 0.598 176.811 176.117 0.160 0.000 1.001 14 I CA -0.212 61.154 61.300 0.109 0.000 1.193 14 I CB 0.929 38.979 38.000 0.083 0.000 1.345 14 I HN 0.781 nan 8.210 nan 0.000 0.461 15 G N 5.991 114.842 108.800 0.084 0.000 2.447 15 G HA2 -0.040 3.917 3.960 -0.006 0.000 0.220 15 G HA3 -0.040 3.917 3.960 -0.006 0.000 0.220 15 G C -2.752 172.060 174.900 -0.146 0.000 1.261 15 G CA -0.407 44.707 45.100 0.023 0.000 1.000 15 G HN 0.681 nan 8.290 nan 0.000 0.515 16 P HA 0.428 nan 4.420 nan 0.000 0.214 16 P C -1.204 175.584 177.300 -0.854 0.000 1.807 16 P CA 0.203 62.946 63.100 -0.594 0.000 0.921 16 P CB -0.711 30.653 31.700 -0.560 0.000 1.835 17 Y N -1.480 118.823 120.300 0.005 0.000 2.581 17 Y HA 0.492 5.041 4.550 -0.003 0.000 0.345 17 Y C 0.641 176.565 175.900 0.040 0.000 1.036 17 Y CA -0.939 57.173 58.100 0.020 0.000 1.042 17 Y CB 1.887 40.361 38.460 0.024 0.000 1.289 17 Y HN -0.159 nan 8.280 nan 0.000 0.471 18 S N -0.013 115.822 115.700 0.224 0.000 2.648 18 S HA 0.246 4.712 4.470 -0.006 0.000 0.305 18 S C 0.384 175.099 174.600 0.191 0.000 1.094 18 S CA -0.954 57.357 58.200 0.185 0.000 0.983 18 S CB 1.784 65.071 63.200 0.146 0.000 1.101 18 S HN 0.741 nan 8.310 nan 0.000 0.514 19 Q N 0.238 120.160 119.800 0.203 0.000 2.123 19 Q HA 0.238 4.574 4.340 -0.006 0.000 0.199 19 Q C 0.384 176.456 176.000 0.120 0.000 0.966 19 Q CA 0.833 56.726 55.803 0.149 0.000 0.845 19 Q CB 0.053 28.866 28.738 0.124 0.000 0.907 19 Q HN 0.704 nan 8.270 nan 0.000 0.439 20 A N 0.129 123.029 122.820 0.134 0.000 2.608 20 A HA 0.648 4.965 4.320 -0.006 0.000 0.292 20 A C -1.738 175.933 177.584 0.144 0.000 1.066 20 A CA -0.688 51.425 52.037 0.127 0.000 0.676 20 A CB 1.233 20.283 19.000 0.083 0.000 1.277 20 A HN 0.145 nan 8.150 nan 0.000 0.413 21 I N 1.175 121.850 120.570 0.176 0.000 2.499 21 I HA 0.373 4.539 4.170 -0.006 0.000 0.288 21 I C -0.224 176.039 176.117 0.243 0.000 1.048 21 I CA -0.434 60.973 61.300 0.178 0.000 1.062 21 I CB 2.224 40.309 38.000 0.141 0.000 1.238 21 I HN 0.686 nan 8.210 nan 0.000 0.426 22 K N 6.030 126.553 120.400 0.205 0.000 2.264 22 K HA 0.715 5.031 4.320 -0.006 0.000 0.277 22 K C -0.818 175.930 176.600 0.247 0.000 1.067 22 K CA -0.339 56.091 56.287 0.239 0.000 0.900 22 K CB 1.156 33.789 32.500 0.222 0.000 1.124 22 K HN 0.723 nan 8.250 nan 0.000 0.469 23 A N 4.273 127.299 122.820 0.343 0.000 2.293 23 A HA 0.616 4.932 4.320 -0.006 0.000 0.312 23 A C 0.550 178.338 177.584 0.340 0.000 1.309 23 A CA 0.145 52.360 52.037 0.296 0.000 0.839 23 A CB 0.547 19.718 19.000 0.284 0.000 1.155 23 A HN 1.059 nan 8.150 nan 0.000 0.501 24 G N 2.621 111.559 108.800 0.230 0.000 2.556 24 G HA2 -0.328 3.628 3.960 -0.006 0.000 0.283 24 G HA3 -0.328 3.628 3.960 -0.006 0.000 0.283 24 G C 0.628 175.622 174.900 0.158 0.000 1.177 24 G CA 0.436 45.658 45.100 0.204 0.000 0.978 24 G HN 0.766 nan 8.290 nan 0.000 0.554 25 N N 0.506 119.261 118.700 0.092 0.000 2.336 25 N HA 0.191 4.927 4.740 -0.006 0.000 0.189 25 N C 0.158 175.544 175.510 -0.206 0.000 1.113 25 N CA 0.460 53.396 53.050 -0.191 0.000 0.858 25 N CB 0.207 38.353 38.487 -0.568 0.000 0.970 25 N HN 0.294 nan 8.380 nan 0.000 0.471 26 F N 0.743 120.793 119.950 0.166 0.000 2.399 26 F HA 0.385 4.908 4.527 -0.007 0.000 0.334 26 F C 0.237 176.005 175.800 -0.053 0.000 1.097 26 F CA -0.946 57.091 58.000 0.062 0.000 1.076 26 F CB 1.215 40.252 39.000 0.062 0.000 1.162 26 F HN -0.192 nan 8.300 nan 0.000 0.495 27 L N 4.124 125.225 121.223 -0.203 0.000 2.343 27 L HA 0.520 4.857 4.340 -0.006 0.000 0.278 27 L C -1.560 175.100 176.870 -0.349 0.000 0.996 27 L CA -0.508 54.157 54.840 -0.291 0.000 0.831 27 L CB 0.471 42.038 42.059 -0.820 0.000 1.232 27 L HN 0.364 nan 8.230 nan 0.000 0.413 28 F N 6.264 126.220 119.950 0.010 0.000 2.313 28 F HA 0.465 4.989 4.527 -0.006 0.000 0.369 28 F C 0.323 176.131 175.800 0.013 0.000 1.109 28 F CA -0.446 57.568 58.000 0.023 0.000 1.132 28 F CB 0.596 39.620 39.000 0.040 0.000 1.291 28 F HN 0.248 nan 8.300 nan 0.000 0.496 29 I N 3.427 124.052 120.570 0.092 0.000 2.395 29 I HA 0.380 4.547 4.170 -0.006 0.000 0.289 29 I C 0.700 176.880 176.117 0.105 0.000 1.023 29 I CA -0.696 60.651 61.300 0.078 0.000 1.350 29 I CB 1.056 39.074 38.000 0.030 0.000 1.409 29 I HN 0.600 nan 8.210 nan 0.000 0.507 30 A N 4.725 127.605 122.820 0.100 0.000 2.386 30 A HA 0.462 4.778 4.320 -0.006 0.000 0.246 30 A C 0.766 178.389 177.584 0.065 0.000 1.089 30 A CA -0.115 51.971 52.037 0.083 0.000 0.790 30 A CB 0.012 19.058 19.000 0.077 0.000 1.042 30 A HN 0.887 nan 8.150 nan 0.000 0.497 31 G N 0.695 109.524 108.800 0.047 0.000 2.299 31 G HA2 0.418 4.375 3.960 -0.006 0.000 0.256 31 G HA3 0.418 4.375 3.960 -0.006 0.000 0.256 31 G C -0.159 174.764 174.900 0.038 0.000 1.259 31 G CA -0.136 44.997 45.100 0.054 0.000 0.943 31 G HN 0.581 nan 8.290 nan 0.000 0.479 32 Q N 0.828 120.657 119.800 0.049 0.000 2.241 32 Q HA 0.461 4.798 4.340 -0.006 0.000 0.254 32 Q C 0.562 176.578 176.000 0.028 0.000 0.917 32 Q CA -0.415 55.406 55.803 0.031 0.000 0.919 32 Q CB 2.115 30.866 28.738 0.021 0.000 1.237 32 Q HN 0.716 nan 8.270 nan 0.000 0.434 33 I N -0.978 119.602 120.570 0.017 0.000 2.863 33 I HA 0.561 4.727 4.170 -0.006 0.000 0.311 33 I C -2.118 174.004 176.117 0.008 0.000 1.026 33 I CA -2.906 58.403 61.300 0.015 0.000 1.077 33 I CB 2.085 40.090 38.000 0.009 0.000 1.262 33 I HN 0.263 nan 8.210 nan 0.000 0.461 34 P HA 0.189 nan 4.420 nan 0.000 0.245 34 P C -0.661 176.642 177.300 0.005 0.000 1.670 34 P CA 0.723 63.825 63.100 0.004 0.000 1.146 34 P CB -0.402 31.303 31.700 0.008 0.000 1.954 35 I N 1.612 122.184 120.570 0.004 0.000 2.498 35 I HA 0.268 4.434 4.170 -0.006 0.000 0.290 35 I C 0.170 176.289 176.117 0.004 0.000 1.032 35 I CA -0.861 60.443 61.300 0.007 0.000 1.073 35 I CB 2.368 40.376 38.000 0.013 0.000 1.251 35 I HN -0.010 nan 8.210 nan 0.000 0.426 36 D N 8.712 129.115 120.400 0.005 0.000 2.295 36 D HA 0.212 4.849 4.640 -0.006 0.000 0.248 36 D C -1.500 174.803 176.300 0.005 0.000 1.154 36 D CA -2.283 51.719 54.000 0.003 0.000 0.857 36 D CB 1.728 42.532 40.800 0.005 0.000 1.117 36 D HN 0.220 nan 8.370 nan 0.000 0.468 37 P HA -0.150 nan 4.420 nan 0.000 0.223 37 P C -0.221 177.083 177.300 0.007 0.000 1.144 37 P CA 0.944 64.045 63.100 0.001 0.000 0.783 37 P CB 0.180 31.871 31.700 -0.016 0.000 0.771 38 K N -0.551 119.852 120.400 0.006 0.000 3.016 38 K HA 0.304 4.620 4.320 -0.006 0.000 0.226 38 K C 0.569 177.176 176.600 0.011 0.000 1.245 38 K CA -0.053 56.239 56.287 0.009 0.000 1.174 38 K CB 0.398 32.901 32.500 0.005 0.000 1.572 38 K HN -0.051 nan 8.250 nan 0.000 0.462 39 T N -1.545 113.017 114.554 0.013 0.000 3.470 39 T HA 0.008 4.355 4.350 -0.006 0.000 0.279 39 T C 0.697 175.406 174.700 0.016 0.000 0.871 39 T CA 0.582 62.691 62.100 0.013 0.000 0.841 39 T CB -0.410 68.465 68.868 0.011 0.000 1.175 39 T HN 0.516 nan 8.240 nan 0.000 0.765 40 G N 1.770 110.581 108.800 0.018 0.000 2.323 40 G HA2 -0.144 3.813 3.960 -0.006 0.000 0.292 40 G HA3 -0.144 3.813 3.960 -0.006 0.000 0.292 40 G C -0.306 174.605 174.900 0.018 0.000 1.040 40 G CA 1.132 46.246 45.100 0.022 0.000 0.942 40 G HN 0.753 nan 8.290 nan 0.000 0.506 41 E N -0.958 119.250 120.200 0.015 0.000 2.356 41 E HA 0.612 4.959 4.350 -0.006 0.000 0.275 41 E C 0.814 177.420 176.600 0.011 0.000 0.904 41 E CA -0.870 55.537 56.400 0.013 0.000 0.757 41 E CB 1.268 30.975 29.700 0.011 0.000 1.232 41 E HN 0.703 nan 8.360 nan 0.000 0.442 42 I N 0.429 121.005 120.570 0.010 0.000 2.836 42 I HA 0.276 4.443 4.170 -0.006 0.000 0.285 42 I C 0.389 176.511 176.117 0.009 0.000 1.174 42 I CA -0.877 60.428 61.300 0.009 0.000 1.405 42 I CB 0.745 38.750 38.000 0.009 0.000 1.385 42 I HN 0.284 nan 8.210 nan 0.000 0.594 43 V N 2.275 122.194 119.914 0.009 0.000 2.222 43 V HA 0.605 4.721 4.120 -0.006 0.000 0.253 43 V C 0.521 176.621 176.094 0.011 0.000 1.210 43 V CA 0.148 62.454 62.300 0.010 0.000 1.079 43 V CB -1.012 30.817 31.823 0.009 0.000 1.265 43 V HN 1.428 nan 8.190 nan 0.000 0.494 44 K N 2.276 122.682 120.400 0.010 0.000 1.394 44 K HA -0.106 4.211 4.320 -0.006 0.000 0.710 44 K C 0.905 177.511 176.600 0.011 0.000 1.860 44 K CA 0.963 57.256 56.287 0.010 0.000 1.178 44 K CB -1.784 30.722 32.500 0.011 0.000 2.111 44 K HN 2.158 nan 8.250 nan 0.000 0.526 45 G N 0.419 109.226 108.800 0.011 0.000 3.707 45 G HA2 0.421 4.378 3.960 -0.006 0.000 0.286 45 G HA3 0.421 4.378 3.960 -0.006 0.000 0.286 45 G C -0.140 174.769 174.900 0.014 0.000 1.112 45 G CA 1.076 46.184 45.100 0.012 0.000 0.861 45 G HN 0.955 nan 8.290 nan 0.000 0.534 46 D N 0.168 120.577 120.400 0.015 0.000 2.232 46 D HA 0.236 4.873 4.640 -0.006 0.000 0.242 46 D C 1.298 177.611 176.300 0.021 0.000 1.093 46 D CA -0.744 53.267 54.000 0.017 0.000 0.845 46 D CB 1.271 42.081 40.800 0.017 0.000 1.124 46 D HN -0.106 nan 8.370 nan 0.000 0.467 47 I N 3.929 124.513 120.570 0.023 0.000 2.614 47 I HA -0.071 4.096 4.170 -0.006 0.000 0.258 47 I C 1.931 178.069 176.117 0.034 0.000 1.189 47 I CA 1.318 62.635 61.300 0.028 0.000 1.462 47 I CB -0.127 37.890 38.000 0.028 0.000 1.092 47 I HN 0.502 nan 8.210 nan 0.000 0.442 48 K N -0.171 120.249 120.400 0.034 0.000 2.186 48 K HA -0.103 4.214 4.320 -0.006 0.000 0.202 48 K C 1.513 178.136 176.600 0.038 0.000 1.052 48 K CA 1.123 57.435 56.287 0.042 0.000 0.965 48 K CB 0.015 32.539 32.500 0.040 0.000 0.746 48 K HN 0.214 nan 8.250 nan 0.000 0.457 49 D N 0.790 121.207 120.400 0.029 0.000 2.183 49 D HA -0.102 4.534 4.640 -0.006 0.000 0.203 49 D C 1.856 178.166 176.300 0.017 0.000 0.969 49 D CA 0.935 54.949 54.000 0.023 0.000 0.842 49 D CB 0.224 41.036 40.800 0.019 0.000 0.957 49 D HN 0.351 nan 8.370 nan 0.000 0.484 50 Q N -0.006 119.804 119.800 0.017 0.000 2.062 50 Q HA -0.031 4.305 4.340 -0.006 0.000 0.196 50 Q C 2.124 178.126 176.000 0.003 0.000 0.967 50 Q CA 0.989 56.799 55.803 0.012 0.000 0.832 50 Q CB -0.250 28.499 28.738 0.018 0.000 0.899 50 Q HN 0.164 nan 8.270 nan 0.000 0.442 51 T N 1.456 116.018 114.554 0.013 0.000 2.699 51 T HA -0.216 4.131 4.350 -0.006 0.000 0.268 51 T C 1.794 176.454 174.700 -0.068 0.000 1.036 51 T CA 1.664 63.766 62.100 0.003 0.000 1.147 51 T CB -0.199 68.698 68.868 0.049 0.000 0.862 51 T HN 0.250 nan 8.240 nan 0.000 0.446 52 R N 0.434 120.917 120.500 -0.029 0.000 2.075 52 R HA -0.108 4.228 4.340 -0.006 0.000 0.232 52 R C 2.583 178.835 176.300 -0.079 0.000 1.126 52 R CA 1.406 57.486 56.100 -0.033 0.000 0.963 52 R CB -0.192 30.148 30.300 0.067 0.000 0.858 52 R HN 0.207 nan 8.270 nan 0.000 0.435 53 Q N 0.277 120.052 119.800 -0.041 0.000 2.020 53 Q HA -0.103 4.233 4.340 -0.006 0.000 0.202 53 Q C 1.987 177.944 176.000 -0.072 0.000 0.982 53 Q CA 2.074 57.854 55.803 -0.037 0.000 0.838 53 Q CB -0.372 28.358 28.738 -0.014 0.000 0.899 53 Q HN 0.225 nan 8.270 nan 0.000 0.423 54 V N 0.227 120.096 119.914 -0.074 0.000 2.282 54 V HA -0.258 3.859 4.120 -0.006 0.000 0.249 54 V C 2.113 178.120 176.094 -0.145 0.000 1.057 54 V CA 1.590 63.847 62.300 -0.072 0.000 1.032 54 V CB -0.539 31.265 31.823 -0.032 0.000 0.645 54 V HN 0.324 nan 8.190 nan 0.000 0.447 55 L N -0.591 120.448 121.223 -0.307 0.000 2.156 55 L HA -0.067 4.269 4.340 -0.006 0.000 0.208 55 L C 2.334 178.940 176.870 -0.439 0.000 1.095 55 L CA 1.582 56.087 54.840 -0.558 0.000 0.770 55 L CB -0.974 40.305 42.059 -1.300 0.000 0.914 55 L HN 0.340 nan 8.230 nan 0.000 0.439 56 E N -0.218 119.817 120.200 -0.276 0.000 2.051 56 E HA -0.174 4.172 4.350 -0.006 0.000 0.192 56 E C 1.999 178.565 176.600 -0.058 0.000 0.991 56 E CA 1.100 57.456 56.400 -0.074 0.000 0.799 56 E CB -0.040 29.651 29.700 -0.014 0.000 0.748 56 E HN 0.380 nan 8.360 nan 0.000 0.449 57 N N 0.106 118.766 118.700 -0.066 0.000 2.166 57 N HA -0.144 4.592 4.740 -0.006 0.000 0.186 57 N C 1.920 177.407 175.510 -0.038 0.000 1.019 57 N CA 1.138 54.163 53.050 -0.043 0.000 0.856 57 N CB -0.203 38.265 38.487 -0.032 0.000 0.993 57 N HN 0.281 nan 8.380 nan 0.000 0.426 58 I N 1.154 121.693 120.570 -0.052 0.000 2.252 58 I HA -0.209 3.957 4.170 -0.006 0.000 0.245 58 I C 2.514 178.622 176.117 -0.015 0.000 1.102 58 I CA 0.920 62.207 61.300 -0.023 0.000 1.385 58 I CB -0.134 37.863 38.000 -0.006 0.000 1.064 58 I HN 0.101 nan 8.210 nan 0.000 0.414 59 K N 1.191 121.572 120.400 -0.032 0.000 2.009 59 K HA -0.220 4.097 4.320 -0.006 0.000 0.210 59 K C 2.229 178.833 176.600 0.006 0.000 1.049 59 K CA 1.733 58.021 56.287 0.002 0.000 0.929 59 K CB -0.159 32.361 32.500 0.032 0.000 0.714 59 K HN 0.294 nan 8.250 nan 0.000 0.440 60 A N 1.586 124.401 122.820 -0.008 0.000 1.883 60 A HA -0.186 4.131 4.320 -0.006 0.000 0.217 60 A C 2.134 179.708 177.584 -0.017 0.000 1.186 60 A CA 1.688 53.715 52.037 -0.017 0.000 0.624 60 A CB -0.669 18.310 19.000 -0.035 0.000 0.822 60 A HN 0.336 nan 8.150 nan 0.000 0.444 61 I N -0.390 120.169 120.570 -0.019 0.000 2.208 61 I HA -0.284 3.883 4.170 -0.006 0.000 0.245 61 I C 2.417 178.544 176.117 0.017 0.000 1.097 61 I CA 1.188 62.481 61.300 -0.012 0.000 1.363 61 I CB -0.441 37.555 38.000 -0.006 0.000 1.051 61 I HN 0.310 nan 8.210 nan 0.000 0.413 62 L N 0.359 121.598 121.223 0.025 0.000 2.012 62 L HA -0.230 4.106 4.340 -0.006 0.000 0.210 62 L C 2.581 179.517 176.870 0.111 0.000 1.073 62 L CA 1.606 56.484 54.840 0.062 0.000 0.748 62 L CB -0.663 41.437 42.059 0.069 0.000 0.891 62 L HN 0.248 nan 8.230 nan 0.000 0.431 63 E N 0.113 120.352 120.200 0.066 0.000 2.058 63 E HA -0.255 4.092 4.350 -0.006 0.000 0.194 63 E C 2.280 178.911 176.600 0.051 0.000 0.997 63 E CA 1.251 57.682 56.400 0.053 0.000 0.801 63 E CB -0.232 29.482 29.700 0.022 0.000 0.746 63 E HN 0.509 nan 8.360 nan 0.000 0.450 64 A N 1.169 124.009 122.820 0.034 0.000 1.978 64 A HA -0.110 4.207 4.320 -0.006 0.000 0.220 64 A C 2.257 179.882 177.584 0.067 0.000 1.170 64 A CA 1.661 53.715 52.037 0.028 0.000 0.636 64 A CB -0.400 18.596 19.000 -0.007 0.000 0.810 64 A HN 0.288 nan 8.150 nan 0.000 0.448 65 A N -2.241 120.649 122.820 0.116 0.000 2.178 65 A HA 0.420 4.736 4.320 -0.006 0.000 0.211 65 A C 1.781 179.516 177.584 0.252 0.000 1.157 65 A CA 1.212 53.371 52.037 0.204 0.000 0.780 65 A CB -0.653 18.484 19.000 0.228 0.000 0.828 65 A HN 1.866 nan 8.150 nan 0.000 0.476 66 G N -2.546 106.345 108.800 0.153 0.000 2.141 66 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.231 66 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.231 66 G C -0.057 174.797 174.900 -0.077 0.000 0.984 66 G CA 0.304 45.408 45.100 0.007 0.000 0.660 66 G HN 0.469 nan 8.290 nan 0.000 0.525 67 Y N 0.885 121.175 120.300 -0.017 0.000 2.568 67 Y HA 0.670 5.216 4.550 -0.007 0.000 0.327 67 Y C 1.001 176.898 175.900 -0.005 0.000 1.163 67 Y CA -0.185 57.904 58.100 -0.018 0.000 1.219 67 Y CB 1.844 40.296 38.460 -0.014 0.000 1.308 67 Y HN 0.368 nan 8.280 nan 0.000 0.503 68 S N 0.042 115.844 115.700 0.170 0.000 2.704 68 S HA 0.297 4.763 4.470 -0.006 0.000 0.305 68 S C 0.209 174.882 174.600 0.121 0.000 1.107 68 S CA -0.731 57.530 58.200 0.101 0.000 0.993 68 S CB 1.324 64.557 63.200 0.056 0.000 1.110 68 S HN 0.570 nan 8.310 nan 0.000 0.534 69 L N 1.501 122.775 121.223 0.085 0.000 2.191 69 L HA -0.010 4.326 4.340 -0.006 0.000 0.212 69 L C 1.440 178.405 176.870 0.159 0.000 1.103 69 L CA 1.771 56.673 54.840 0.104 0.000 0.769 69 L CB -1.587 40.483 42.059 0.018 0.000 0.908 69 L HN 0.954 nan 8.230 nan 0.000 0.438 70 N N -2.870 115.899 118.700 0.114 0.000 2.375 70 N HA -0.033 4.703 4.740 -0.006 0.000 0.220 70 N C 0.520 176.099 175.510 0.114 0.000 1.170 70 N CA 0.237 53.355 53.050 0.114 0.000 0.833 70 N CB -0.141 38.390 38.487 0.073 0.000 1.069 70 N HN 0.119 nan 8.380 nan 0.000 0.479 71 D N -0.623 119.862 120.400 0.142 0.000 2.441 71 D HA 0.109 4.746 4.640 -0.006 0.000 0.210 71 D C -0.338 176.046 176.300 0.139 0.000 1.102 71 D CA -0.023 54.075 54.000 0.162 0.000 0.840 71 D CB 0.745 41.698 40.800 0.256 0.000 0.990 71 D HN 0.053 nan 8.370 nan 0.000 0.505 72 V N 3.091 123.077 119.914 0.120 0.000 2.529 72 V HA 0.026 4.142 4.120 -0.006 0.000 0.292 72 V C 1.808 177.901 176.094 -0.002 0.000 1.028 72 V CA 0.258 62.587 62.300 0.047 0.000 1.074 72 V CB 0.883 32.751 31.823 0.075 0.000 0.958 72 V HN 0.142 nan 8.190 nan 0.000 0.481 73 I N 1.746 122.305 120.570 -0.018 0.000 3.790 73 I HA 0.437 4.603 4.170 -0.006 0.000 0.305 73 I C 0.753 176.833 176.117 -0.062 0.000 1.253 73 I CA 0.323 61.612 61.300 -0.019 0.000 1.355 73 I CB 0.358 38.373 38.000 0.026 0.000 1.137 73 I HN 0.512 nan 8.210 nan 0.000 0.435 74 K N 1.646 121.992 120.400 -0.090 0.000 2.535 74 K HA 0.646 4.963 4.320 -0.006 0.000 0.250 74 K C -1.873 174.643 176.600 -0.139 0.000 0.948 74 K CA -0.558 55.667 56.287 -0.103 0.000 0.796 74 K CB 3.094 35.556 32.500 -0.062 0.000 1.216 74 K HN 0.006 nan 8.250 nan 0.000 0.432 75 V N 2.543 122.360 119.914 -0.162 0.000 2.656 75 V HA 0.490 4.607 4.120 -0.006 0.000 0.307 75 V C -0.788 175.239 176.094 -0.113 0.000 1.051 75 V CA -0.665 61.544 62.300 -0.153 0.000 0.893 75 V CB 2.232 33.907 31.823 -0.247 0.000 0.999 75 V HN 0.870 nan 8.190 nan 0.000 0.426 76 T N 3.608 118.100 114.554 -0.103 0.000 2.815 76 T HA 0.519 4.866 4.350 -0.006 0.000 0.289 76 T C -0.524 174.022 174.700 -0.256 0.000 1.000 76 T CA -0.351 61.621 62.100 -0.213 0.000 0.958 76 T CB 1.477 70.202 68.868 -0.239 0.000 0.944 76 T HN 0.330 nan 8.240 nan 0.000 0.442 77 V N 4.382 124.125 119.914 -0.284 0.000 2.394 77 V HA 0.389 4.505 4.120 -0.006 0.000 0.282 77 V C -1.018 174.884 176.094 -0.319 0.000 1.031 77 V CA -0.763 61.422 62.300 -0.192 0.000 0.881 77 V CB 0.632 32.396 31.823 -0.099 0.000 0.982 77 V HN 0.777 nan 8.190 nan 0.000 0.451 78 Y N 5.369 125.673 120.300 0.007 0.000 2.369 78 Y HA 0.595 5.141 4.550 -0.006 0.000 0.337 78 Y C 0.020 175.920 175.900 0.000 0.000 0.961 78 Y CA -0.545 57.554 58.100 -0.001 0.000 1.186 78 Y CB 1.314 39.772 38.460 -0.002 0.000 1.139 78 Y HN 0.428 nan 8.280 nan 0.000 0.494 79 L N 4.191 125.486 121.223 0.121 0.000 2.329 79 L HA 0.461 4.798 4.340 -0.006 0.000 0.279 79 L C 0.290 177.199 176.870 0.066 0.000 1.014 79 L CA -0.970 53.913 54.840 0.072 0.000 0.814 79 L CB 1.803 43.879 42.059 0.029 0.000 1.257 79 L HN 0.544 nan 8.230 nan 0.000 0.424 84 D N -0.016 120.386 120.400 0.003 0.000 2.826 84 D HA 0.496 5.133 4.640 -0.006 0.000 0.247 84 D C 0.933 177.234 176.300 0.002 0.000 1.238 84 D CA 0.446 54.449 54.000 0.005 0.000 0.894 84 D CB -2.080 38.726 40.800 0.010 0.000 1.100 84 D HN 1.248 nan 8.370 nan 0.000 0.453 85 F N -0.722 119.223 119.950 -0.009 0.000 2.712 85 F HA 0.574 5.098 4.527 -0.006 0.000 0.297 85 F C 1.856 177.646 175.800 -0.016 0.000 1.278 85 F CA 0.498 58.484 58.000 -0.022 0.000 1.441 85 F CB -0.859 38.116 39.000 -0.043 0.000 1.063 85 F HN 0.710 nan 8.300 nan 0.000 0.511 86 A N -0.297 122.523 122.820 -0.000 0.000 1.983 86 A HA 0.178 4.494 4.320 -0.006 0.000 0.207 86 A C 2.015 179.613 177.584 0.023 0.000 1.412 86 A CA 0.631 52.672 52.037 0.008 0.000 0.750 86 A CB -0.315 18.689 19.000 0.007 0.000 1.047 86 A HN 0.388 nan 8.150 nan 0.000 0.504 87 K N -0.191 120.224 120.400 0.026 0.000 2.439 87 K HA 0.081 4.398 4.320 -0.006 0.000 0.197 87 K C 1.782 178.414 176.600 0.053 0.000 1.041 87 K CA 0.800 57.109 56.287 0.037 0.000 0.970 87 K CB -0.023 32.495 32.500 0.030 0.000 0.773 87 K HN 0.456 nan 8.250 nan 0.000 0.479 88 M N 1.001 120.631 119.600 0.050 0.000 2.287 88 M HA -0.043 4.434 4.480 -0.006 0.000 0.266 88 M C 1.362 177.731 176.300 0.115 0.000 1.079 88 M CA 1.433 56.776 55.300 0.072 0.000 1.146 88 M CB -0.234 32.392 32.600 0.045 0.000 1.374 88 M HN 0.071 nan 8.290 nan 0.000 0.435 89 N N 0.939 119.684 118.700 0.074 0.000 2.331 89 N HA -0.149 4.587 4.740 -0.006 0.000 0.180 89 N C 1.545 177.155 175.510 0.167 0.000 1.019 89 N CA 0.878 53.985 53.050 0.095 0.000 0.881 89 N CB -0.068 38.423 38.487 0.007 0.000 0.972 89 N HN 0.531 nan 8.380 nan 0.000 0.435 90 E N 0.439 120.712 120.200 0.120 0.000 2.051 90 E HA -0.105 4.242 4.350 -0.006 0.000 0.192 90 E C 1.637 178.321 176.600 0.139 0.000 0.991 90 E CA 0.934 57.399 56.400 0.109 0.000 0.799 90 E CB 0.297 30.040 29.700 0.072 0.000 0.748 90 E HN 0.057 nan 8.360 nan 0.000 0.449 91 V N 0.526 120.536 119.914 0.160 0.000 2.719 91 V HA -0.188 3.929 4.120 -0.006 0.000 0.252 91 V C 1.982 178.241 176.094 0.274 0.000 1.065 91 V CA 1.326 63.743 62.300 0.194 0.000 1.086 91 V CB -0.664 31.260 31.823 0.168 0.000 0.700 91 V HN 0.357 nan 8.190 nan 0.000 0.467 92 Y N 1.537 121.924 120.300 0.145 0.000 2.352 92 Y HA -0.112 4.434 4.550 -0.006 0.000 0.292 92 Y C 2.328 178.352 175.900 0.206 0.000 1.136 92 Y CA 1.060 59.268 58.100 0.180 0.000 1.227 92 Y CB -0.192 38.359 38.460 0.152 0.000 0.991 92 Y HN 0.186 nan 8.280 nan 0.000 0.545 93 A N -0.164 122.829 122.820 0.288 0.000 1.930 93 A HA -0.107 4.210 4.320 -0.006 0.000 0.215 93 A C 1.909 179.524 177.584 0.053 0.000 1.176 93 A CA 1.328 53.477 52.037 0.186 0.000 0.632 93 A CB -0.514 18.573 19.000 0.144 0.000 0.819 93 A HN 0.499 nan 8.150 nan 0.000 0.445 94 E N -1.866 118.343 120.200 0.016 0.000 2.463 94 E HA -0.152 4.195 4.350 -0.006 0.000 0.201 94 E C 0.650 176.968 176.600 -0.471 0.000 1.045 94 E CA 1.136 57.418 56.400 -0.195 0.000 0.872 94 E CB -0.131 29.433 29.700 -0.227 0.000 0.797 94 E HN 0.862 nan 8.360 nan 0.000 0.538 95 Y N -3.408 116.711 120.300 -0.301 0.000 2.723 95 Y HA 0.169 4.716 4.550 -0.006 0.000 0.272 95 Y C 0.940 176.479 175.900 -0.601 0.000 1.142 95 Y CA -0.167 57.611 58.100 -0.537 0.000 1.217 95 Y CB 0.447 38.392 38.460 -0.857 0.000 1.391 95 Y HN -0.021 nan 8.280 nan 0.000 0.479 96 F N -0.390 119.507 119.950 -0.090 0.000 2.678 96 F HA 0.400 4.923 4.527 -0.006 0.000 0.305 96 F C 1.655 177.458 175.800 0.005 0.000 1.090 96 F CA -0.463 57.474 58.000 -0.105 0.000 1.272 96 F CB 0.049 38.872 39.000 -0.296 0.000 1.060 96 F HN -0.040 nan 8.300 nan 0.000 0.576 97 G N 0.478 109.365 108.800 0.145 0.000 3.284 97 G HA2 0.191 4.147 3.960 -0.006 0.000 0.251 97 G HA3 0.191 4.147 3.960 -0.006 0.000 0.251 97 G C 0.897 175.844 174.900 0.079 0.000 0.913 97 G CA 0.392 45.568 45.100 0.128 0.000 1.947 97 G HN 0.234 nan 8.290 nan 0.000 0.635 98 E N -0.666 119.592 120.200 0.097 0.000 1.845 98 E HA -0.129 4.218 4.350 -0.006 0.000 0.211 98 E C 1.884 178.532 176.600 0.080 0.000 1.033 98 E CA 0.951 57.390 56.400 0.066 0.000 1.310 98 E CB -0.488 29.233 29.700 0.035 0.000 4.050 98 E HN 0.438 nan 8.360 nan 0.000 0.920 99 S N 0.780 116.552 115.700 0.120 0.000 2.483 99 S HA 0.207 4.673 4.470 -0.006 0.000 0.221 99 S C 0.569 175.226 174.600 0.096 0.000 1.030 99 S CA 0.263 58.531 58.200 0.113 0.000 0.925 99 S CB -0.031 63.263 63.200 0.157 0.000 0.795 99 S HN 0.213 nan 8.310 nan 0.000 0.511 100 K N 2.259 122.733 120.400 0.122 0.000 4.838 100 K HA -0.120 4.196 4.320 -0.006 0.000 0.300 100 K C -2.753 173.868 176.600 0.035 0.000 0.861 100 K CA 0.230 56.574 56.287 0.095 0.000 0.929 100 K CB -1.337 31.209 32.500 0.076 0.000 1.772 100 K HN 0.438 nan 8.250 nan 0.000 0.422 101 P HA 0.254 nan 4.420 nan 0.000 0.280 101 P C -0.774 176.486 177.300 -0.067 0.000 1.272 101 P CA -0.811 62.245 63.100 -0.072 0.000 0.819 101 P CB 0.808 32.395 31.700 -0.188 0.000 1.122 102 A N 1.364 124.144 122.820 -0.066 0.000 2.488 102 A HA 0.262 4.578 4.320 -0.006 0.000 0.249 102 A C 0.368 177.901 177.584 -0.085 0.000 1.083 102 A CA 0.190 52.191 52.037 -0.061 0.000 0.768 102 A CB -0.464 18.506 19.000 -0.052 0.000 1.017 102 A HN 0.492 nan 8.150 nan 0.000 0.496 103 R N 2.050 122.500 120.500 -0.083 0.000 2.740 103 R HA 0.662 4.998 4.340 -0.006 0.000 0.282 103 R C -1.972 174.259 176.300 -0.116 0.000 0.969 103 R CA -0.427 55.607 56.100 -0.109 0.000 0.918 103 R CB 1.858 32.080 30.300 -0.130 0.000 1.175 103 R HN 0.494 nan 8.270 nan 0.000 0.464 104 V N 2.329 122.158 119.914 -0.141 0.000 2.569 104 V HA 0.638 4.754 4.120 -0.006 0.000 0.301 104 V C -0.852 175.119 176.094 -0.206 0.000 1.044 104 V CA -0.811 61.398 62.300 -0.152 0.000 0.874 104 V CB 1.509 33.244 31.823 -0.146 0.000 1.002 104 V HN 0.900 nan 8.190 nan 0.000 0.424 105 A N 4.103 126.814 122.820 -0.182 0.000 2.374 105 A HA 0.963 5.280 4.320 -0.006 0.000 0.305 105 A C -1.201 176.299 177.584 -0.141 0.000 1.053 105 A CA -0.684 51.239 52.037 -0.191 0.000 0.726 105 A CB 2.099 20.996 19.000 -0.172 0.000 1.229 105 A HN 1.098 nan 8.150 nan 0.000 0.431 106 V N 1.383 121.216 119.914 -0.134 0.000 3.147 106 V HA 0.561 4.677 4.120 -0.006 0.000 0.306 106 V C -0.933 175.168 176.094 0.012 0.000 1.209 106 V CA -0.588 61.682 62.300 -0.050 0.000 1.023 106 V CB 2.112 33.919 31.823 -0.025 0.000 1.059 106 V HN 1.031 nan 8.190 nan 0.000 0.435 107 E N 1.645 121.863 120.200 0.029 0.000 2.231 107 E HA 0.684 5.031 4.350 -0.006 0.000 0.277 107 E C -1.088 175.552 176.600 0.068 0.000 0.999 107 E CA -0.464 55.965 56.400 0.048 0.000 0.827 107 E CB 1.971 31.685 29.700 0.024 0.000 1.101 107 E HN 0.760 nan 8.360 nan 0.000 0.393 108 V N 0.340 120.298 119.914 0.074 0.000 3.126 108 V HA 0.386 4.503 4.120 -0.006 0.000 0.314 108 V C 0.719 176.828 176.094 0.026 0.000 1.138 108 V CA -0.540 61.792 62.300 0.054 0.000 1.034 108 V CB 1.541 33.399 31.823 0.059 0.000 1.075 108 V HN 0.725 nan 8.190 nan 0.000 0.442 109 S N 0.301 116.007 115.700 0.010 0.000 2.368 109 S HA 0.059 4.526 4.470 -0.006 0.000 0.225 109 S C 0.805 175.405 174.600 -0.001 0.000 1.030 109 S CA 1.709 59.910 58.200 0.003 0.000 0.999 109 S CB -0.304 62.894 63.200 -0.004 0.000 0.844 109 S HN 0.855 nan 8.310 nan 0.000 0.459 110 R N -0.833 119.661 120.500 -0.010 0.000 2.690 110 R HA 0.530 4.866 4.340 -0.006 0.000 0.269 110 R C -2.191 174.091 176.300 -0.030 0.000 1.037 110 R CA -0.513 55.579 56.100 -0.014 0.000 0.877 110 R CB 0.638 30.929 30.300 -0.015 0.000 1.255 110 R HN 0.145 nan 8.270 nan 0.000 0.467 111 L N 1.712 122.920 121.223 -0.025 0.000 2.279 111 L HA 0.655 4.991 4.340 -0.006 0.000 0.262 111 L C -2.200 174.647 176.870 -0.038 0.000 1.019 111 L CA -2.599 52.216 54.840 -0.041 0.000 0.823 111 L CB 2.230 44.278 42.059 -0.018 0.000 1.358 111 L HN 0.543 nan 8.230 nan 0.000 0.432 112 P HA 0.023 nan 4.420 nan 0.000 0.267 112 P C -0.678 176.610 177.300 -0.019 0.000 1.200 112 P CA -0.056 63.020 63.100 -0.039 0.000 0.772 112 P CB 0.292 31.962 31.700 -0.050 0.000 0.855 113 K N 1.399 121.792 120.400 -0.013 0.000 3.035 113 K HA -0.248 4.069 4.320 -0.006 0.000 0.262 113 K C -0.016 176.582 176.600 -0.003 0.000 1.024 113 K CA 0.926 57.211 56.287 -0.004 0.000 0.748 113 K CB -2.490 30.010 32.500 0.000 0.000 1.247 113 K HN 0.600 nan 8.250 nan 0.000 0.482 114 D N -0.939 119.458 120.400 -0.006 0.000 2.755 114 D HA -0.202 4.435 4.640 -0.006 0.000 0.227 114 D C 0.100 176.402 176.300 0.002 0.000 1.211 114 D CA 1.348 55.346 54.000 -0.002 0.000 0.663 114 D CB -0.700 40.100 40.800 -0.001 0.000 0.983 114 D HN 0.325 nan 8.370 nan 0.000 0.407 115 V N -2.544 117.372 119.914 0.003 0.000 3.234 115 V HA 0.429 4.545 4.120 -0.006 0.000 0.317 115 V C 1.770 177.873 176.094 0.015 0.000 1.081 115 V CA -0.831 61.474 62.300 0.010 0.000 1.037 115 V CB 1.592 33.421 31.823 0.011 0.000 1.148 115 V HN 0.085 nan 8.190 nan 0.000 0.453 116 L N 0.727 121.962 121.223 0.020 0.000 2.416 116 L HA 0.497 4.834 4.340 -0.006 0.000 0.216 116 L C 0.617 177.510 176.870 0.038 0.000 1.098 116 L CA 0.883 55.739 54.840 0.026 0.000 0.840 116 L CB 0.445 42.518 42.059 0.024 0.000 0.981 116 L HN 0.673 nan 8.230 nan 0.000 0.462 117 I N -0.774 119.822 120.570 0.044 0.000 2.775 117 I HA 0.282 4.448 4.170 -0.006 0.000 0.295 117 I C -1.596 174.565 176.117 0.074 0.000 1.287 117 I CA -0.434 60.904 61.300 0.065 0.000 1.029 117 I CB 2.696 40.731 38.000 0.059 0.000 1.282 117 I HN -0.116 nan 8.210 nan 0.000 0.426 118 E N 7.277 127.549 120.200 0.121 0.000 2.272 118 E HA 0.646 4.993 4.350 -0.006 0.000 0.269 118 E C -1.775 174.940 176.600 0.191 0.000 0.877 118 E CA -0.725 55.755 56.400 0.133 0.000 0.755 118 E CB 2.353 32.123 29.700 0.117 0.000 1.192 118 E HN 0.559 nan 8.360 nan 0.000 0.422 119 I N 3.303 123.960 120.570 0.145 0.000 2.569 119 I HA 0.254 4.421 4.170 -0.006 0.000 0.290 119 I C -0.661 175.531 176.117 0.126 0.000 1.088 119 I CA -0.753 60.630 61.300 0.137 0.000 1.047 119 I CB 2.085 40.156 38.000 0.119 0.000 1.237 119 I HN 0.532 nan 8.210 nan 0.000 0.421 120 E N 5.926 126.201 120.200 0.126 0.000 2.207 120 E HA 0.894 5.240 4.350 -0.006 0.000 0.270 120 E C -1.365 175.268 176.600 0.055 0.000 0.927 120 E CA -0.837 55.626 56.400 0.106 0.000 0.799 120 E CB 2.604 32.395 29.700 0.151 0.000 1.172 120 E HN 0.643 nan 8.360 nan 0.000 0.404 121 A N 3.020 125.864 122.820 0.040 0.000 2.556 121 A HA 0.715 5.032 4.320 -0.006 0.000 0.294 121 A C -1.203 176.352 177.584 -0.048 0.000 1.091 121 A CA -0.896 51.134 52.037 -0.013 0.000 0.704 121 A CB 1.255 20.258 19.000 0.005 0.000 1.300 121 A HN 0.642 nan 8.150 nan 0.000 0.406 122 I N 0.567 121.074 120.570 -0.105 0.000 2.582 122 I HA 0.641 4.808 4.170 -0.006 0.000 0.292 122 I C 0.219 176.241 176.117 -0.158 0.000 1.066 122 I CA -0.513 60.660 61.300 -0.211 0.000 1.053 122 I CB 2.130 39.989 38.000 -0.234 0.000 1.241 122 I HN 0.848 nan 8.210 nan 0.000 0.421 123 A N 5.384 128.069 122.820 -0.225 0.000 2.386 123 A HA 0.841 5.157 4.320 -0.006 0.000 0.308 123 A C -1.935 175.609 177.584 -0.066 0.000 1.128 123 A CA -0.471 51.470 52.037 -0.160 0.000 0.789 123 A CB 1.845 20.640 19.000 -0.342 0.000 1.325 123 A HN 0.675 nan 8.150 nan 0.000 0.437 124 Y N 0.214 120.469 120.300 -0.075 0.000 2.479 124 Y HA 0.620 5.166 4.550 -0.006 0.000 0.338 124 Y C -0.837 175.084 175.900 0.034 0.000 1.055 124 Y CA -0.526 57.478 58.100 -0.159 0.000 1.023 124 Y CB 1.731 39.936 38.460 -0.426 0.000 1.287 124 Y HN 0.733 nan 8.280 nan 0.000 0.447 125 K N 5.123 125.136 120.400 -0.645 0.000 2.507 125 K HA 0.340 4.657 4.320 -0.006 0.000 0.251 125 K C -0.874 175.272 176.600 -0.758 0.000 0.943 125 K CA -0.536 55.438 56.287 -0.522 0.000 0.794 125 K CB 1.592 33.780 32.500 -0.519 0.000 1.188 125 K HN 0.885 nan 8.250 nan 0.000 0.428 126 E N 0.000 119.937 120.200 -0.438 0.000 2.725 126 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 126 E CA 0.000 56.236 56.400 -0.273 0.000 0.976 126 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440