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 3lb5_1_B DATA FIRST_RESID 3 DATA SEQUENCE QAYDNNNIFA KLIRNEIPSV RVYEDDDVIA FMDIMPQAPG HTLVIPKKGS DATA SEQUENCE RNLLDADTET LFPVIKAVQK IAKAVKKAFQ ADGITVMQFN EAASQQTVYH DATA SEQUENCE LHFHIIPRME GIEXXXXNNI ITPTEILEEN AKKIRAAL 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.003 176.000 0.006 0.000 1.003 3 Q CA 0.000 55.789 55.803 -0.022 0.000 1.022 3 Q CB 0.000 28.698 28.738 -0.066 0.000 1.108 4 A N 0.796 123.619 122.820 0.006 0.000 2.354 4 A HA 0.673 4.996 4.320 0.005 0.000 0.269 4 A C -0.142 177.487 177.584 0.076 0.000 1.109 4 A CA -0.224 51.842 52.037 0.048 0.000 0.800 4 A CB 0.091 19.112 19.000 0.034 0.000 1.045 4 A HN 1.681 nan 8.150 nan 0.000 0.489 5 Y N 1.485 121.792 120.300 0.012 0.000 2.597 5 Y HA 0.202 4.756 4.550 0.006 0.000 0.336 5 Y C 0.255 176.178 175.900 0.039 0.000 1.216 5 Y CA 0.538 58.661 58.100 0.039 0.000 1.463 5 Y CB 0.560 39.053 38.460 0.055 0.000 1.303 5 Y HN 0.688 nan 8.280 nan 0.000 0.576 6 D N 4.977 125.055 120.400 -0.537 0.000 2.443 6 D HA 0.120 4.763 4.640 0.005 0.000 0.221 6 D C 0.126 176.168 176.300 -0.430 0.000 1.097 6 D CA -0.200 53.592 54.000 -0.346 0.000 0.865 6 D CB 0.138 40.786 40.800 -0.253 0.000 1.034 6 D HN 0.639 nan 8.370 nan 0.000 0.511 7 N N 2.726 121.365 118.700 -0.101 0.000 2.520 7 N HA -0.149 4.594 4.740 0.005 0.000 0.185 7 N C 1.074 176.583 175.510 -0.001 0.000 1.068 7 N CA 0.715 53.799 53.050 0.056 0.000 0.911 7 N CB -0.070 38.506 38.487 0.149 0.000 0.961 7 N HN 0.656 nan 8.380 nan 0.000 0.446 8 N N 1.014 119.681 118.700 -0.055 0.000 2.336 8 N HA -0.043 4.700 4.740 0.005 0.000 0.189 8 N C 0.442 175.910 175.510 -0.069 0.000 1.113 8 N CA -0.235 52.788 53.050 -0.045 0.000 0.858 8 N CB -0.546 37.919 38.487 -0.037 0.000 0.970 8 N HN 0.464 nan 8.380 nan 0.000 0.471 9 N N 0.425 119.057 118.700 -0.113 0.000 2.441 9 N HA 0.070 4.814 4.740 0.005 0.000 0.251 9 N C 1.132 176.582 175.510 -0.101 0.000 1.242 9 N CA -0.048 52.928 53.050 -0.123 0.000 0.898 9 N CB 0.391 38.782 38.487 -0.159 0.000 1.100 9 N HN 0.440 nan 8.380 nan 0.000 0.443 10 I N -2.630 117.852 120.570 -0.147 0.000 2.361 10 I HA -0.159 4.014 4.170 0.005 0.000 0.251 10 I C 0.774 176.915 176.117 0.040 0.000 1.133 10 I CA 1.176 62.423 61.300 -0.088 0.000 1.413 10 I CB -0.456 37.482 38.000 -0.104 0.000 1.073 10 I HN 0.287 nan 8.210 nan 0.000 0.424 11 F N 2.296 122.160 119.950 -0.143 0.000 2.206 11 F HA 0.133 4.663 4.527 0.004 0.000 0.298 11 F C 2.924 178.529 175.800 -0.325 0.000 1.090 11 F CA 0.479 58.326 58.000 -0.255 0.000 1.323 11 F CB -1.426 37.430 39.000 -0.240 0.000 1.028 11 F HN 0.126 nan 8.300 nan 0.000 0.492 12 A N 0.298 123.093 122.820 -0.041 0.000 1.940 12 A HA -0.220 4.103 4.320 0.005 0.000 0.219 12 A C 2.316 179.894 177.584 -0.010 0.000 1.176 12 A CA 1.679 53.720 52.037 0.007 0.000 0.631 12 A CB -0.668 18.422 19.000 0.150 0.000 0.814 12 A HN 0.314 nan 8.150 nan 0.000 0.446 13 K N -0.702 119.688 120.400 -0.018 0.000 2.057 13 K HA -0.054 4.269 4.320 0.005 0.000 0.206 13 K C 2.021 178.586 176.600 -0.059 0.000 1.050 13 K CA 1.289 57.559 56.287 -0.029 0.000 0.935 13 K CB -0.396 32.087 32.500 -0.028 0.000 0.715 13 K HN 0.544 nan 8.250 nan 0.000 0.439 14 L N 1.402 122.571 121.223 -0.090 0.000 2.012 14 L HA -0.218 4.125 4.340 0.005 0.000 0.210 14 L C 2.186 178.954 176.870 -0.170 0.000 1.073 14 L CA 1.418 56.153 54.840 -0.176 0.000 0.748 14 L CB -0.202 41.657 42.059 -0.334 0.000 0.891 14 L HN 0.140 nan 8.230 nan 0.000 0.431 15 I N -0.212 120.265 120.570 -0.154 0.000 2.208 15 I HA -0.320 3.853 4.170 0.005 0.000 0.245 15 I C 2.292 178.370 176.117 -0.065 0.000 1.097 15 I CA 1.410 62.645 61.300 -0.108 0.000 1.363 15 I CB -0.332 37.622 38.000 -0.078 0.000 1.051 15 I HN 0.229 nan 8.210 nan 0.000 0.413 16 R N 1.206 121.678 120.500 -0.046 0.000 2.328 16 R HA 0.037 4.381 4.340 0.005 0.000 0.200 16 R C 0.021 176.298 176.300 -0.037 0.000 0.983 16 R CA 0.164 56.247 56.100 -0.028 0.000 1.062 16 R CB -0.275 30.020 30.300 -0.009 0.000 0.956 16 R HN 0.404 nan 8.270 nan 0.000 0.479 17 N N 0.847 119.513 118.700 -0.056 0.000 2.776 17 N HA -0.182 4.561 4.740 0.005 0.000 0.249 17 N C -0.170 175.314 175.510 -0.043 0.000 1.111 17 N CA 1.046 54.064 53.050 -0.054 0.000 0.711 17 N CB -1.025 37.437 38.487 -0.043 0.000 1.065 17 N HN 0.520 nan 8.380 nan 0.000 0.556 18 E N -0.035 120.139 120.200 -0.043 0.000 2.415 18 E HA 0.156 4.509 4.350 0.005 0.000 0.197 18 E C 1.052 177.631 176.600 -0.035 0.000 1.007 18 E CA 0.522 56.903 56.400 -0.032 0.000 0.890 18 E CB 0.444 30.129 29.700 -0.025 0.000 0.891 18 E HN 0.638 nan 8.360 nan 0.000 0.496 19 I N -1.932 118.609 120.570 -0.049 0.000 2.934 19 I HA 0.543 4.716 4.170 0.005 0.000 0.306 19 I C -2.736 173.342 176.117 -0.064 0.000 1.110 19 I CA -2.937 58.334 61.300 -0.047 0.000 1.019 19 I CB 1.803 39.778 38.000 -0.042 0.000 1.227 19 I HN -0.305 nan 8.210 nan 0.000 0.434 20 P HA 0.402 nan 4.420 nan 0.000 0.278 20 P C -0.952 176.302 177.300 -0.078 0.000 1.258 20 P CA -0.254 62.813 63.100 -0.055 0.000 0.811 20 P CB 1.418 33.102 31.700 -0.028 0.000 1.063 21 S N -0.955 114.695 115.700 -0.084 0.000 2.618 21 S HA 0.517 4.990 4.470 0.005 0.000 0.277 21 S C -0.800 173.797 174.600 -0.004 0.000 1.138 21 S CA -0.812 57.337 58.200 -0.085 0.000 0.844 21 S CB 1.059 64.094 63.200 -0.275 0.000 1.127 21 S HN 0.145 nan 8.310 nan 0.000 0.474 22 V N 2.042 121.997 119.914 0.068 0.000 2.277 22 V HA 0.413 4.536 4.120 0.005 0.000 0.269 22 V C 0.075 176.248 176.094 0.132 0.000 1.036 22 V CA -0.521 61.830 62.300 0.085 0.000 0.821 22 V CB 0.049 31.926 31.823 0.090 0.000 1.052 22 V HN 0.730 nan 8.190 nan 0.000 0.462 23 R N 2.545 123.103 120.500 0.097 0.000 2.357 23 R HA 0.379 4.723 4.340 0.005 0.000 0.296 23 R C 0.943 177.313 176.300 0.115 0.000 1.052 23 R CA -0.293 55.881 56.100 0.124 0.000 0.988 23 R CB 1.793 32.128 30.300 0.058 0.000 1.025 23 R HN 0.604 nan 8.270 nan 0.000 0.469 24 V N 0.115 120.116 119.914 0.145 0.000 3.263 24 V HA 0.258 4.381 4.120 0.005 0.000 0.248 24 V C -0.103 176.114 176.094 0.206 0.000 1.145 24 V CA 0.374 62.761 62.300 0.146 0.000 1.107 24 V CB -0.266 31.638 31.823 0.135 0.000 0.797 24 V HN 0.721 nan 8.190 nan 0.000 0.467 25 Y N 0.138 120.467 120.300 0.049 0.000 2.558 25 Y HA 0.698 5.250 4.550 0.005 0.000 0.333 25 Y C -1.238 174.686 175.900 0.040 0.000 1.125 25 Y CA -0.957 57.164 58.100 0.036 0.000 1.039 25 Y CB 1.701 40.176 38.460 0.026 0.000 1.331 25 Y HN 0.305 nan 8.280 nan 0.000 0.456 26 E N 3.722 123.444 120.200 -0.797 0.000 2.354 26 E HA 0.384 4.737 4.350 0.005 0.000 0.283 26 E C -2.075 174.089 176.600 -0.726 0.000 0.938 26 E CA -0.608 55.443 56.400 -0.582 0.000 0.777 26 E CB 1.752 31.306 29.700 -0.242 0.000 1.222 26 E HN 0.735 nan 8.360 nan 0.000 0.423 27 D N 1.630 121.750 120.400 -0.466 0.000 2.846 27 D HA 0.242 4.885 4.640 0.005 0.000 0.273 27 D C 0.280 176.511 176.300 -0.114 0.000 1.145 27 D CA -0.385 53.467 54.000 -0.248 0.000 1.091 27 D CB 0.145 40.857 40.800 -0.148 0.000 1.364 27 D HN 0.233 nan 8.370 nan 0.000 0.613 28 D N -0.985 119.382 120.400 -0.055 0.000 2.263 28 D HA -0.069 4.575 4.640 0.005 0.000 0.208 28 D C 0.306 176.599 176.300 -0.012 0.000 0.971 28 D CA 1.043 55.026 54.000 -0.028 0.000 0.867 28 D CB 0.117 40.911 40.800 -0.010 0.000 0.929 28 D HN 0.342 nan 8.370 nan 0.000 0.492 29 D N -0.656 119.743 120.400 -0.001 0.000 2.479 29 D HA 0.045 4.688 4.640 0.005 0.000 0.221 29 D C 0.752 177.075 176.300 0.039 0.000 1.104 29 D CA 0.214 54.228 54.000 0.023 0.000 0.849 29 D CB 1.763 42.585 40.800 0.036 0.000 1.072 29 D HN 0.117 nan 8.370 nan 0.000 0.502 30 V N -1.640 118.290 119.914 0.027 0.000 3.159 30 V HA 0.638 4.761 4.120 0.005 0.000 0.308 30 V C -1.270 174.843 176.094 0.032 0.000 1.190 30 V CA -0.996 61.343 62.300 0.064 0.000 1.037 30 V CB 2.871 34.763 31.823 0.114 0.000 1.060 30 V HN -0.152 nan 8.190 nan 0.000 0.437 31 I N 1.890 122.517 120.570 0.095 0.000 2.533 31 I HA 0.842 5.015 4.170 0.005 0.000 0.290 31 I C 0.019 176.278 176.117 0.237 0.000 1.056 31 I CA -0.835 60.533 61.300 0.113 0.000 1.057 31 I CB 2.065 40.110 38.000 0.074 0.000 1.240 31 I HN 1.028 nan 8.210 nan 0.000 0.423 32 A N 6.512 129.475 122.820 0.238 0.000 2.331 32 A HA 0.947 5.271 4.320 0.005 0.000 0.320 32 A C -0.990 176.729 177.584 0.225 0.000 1.138 32 A CA -0.362 51.782 52.037 0.178 0.000 0.790 32 A CB 0.772 19.880 19.000 0.181 0.000 1.206 32 A HN 0.665 nan 8.150 nan 0.000 0.470 33 F N 0.233 120.170 119.950 -0.022 0.000 2.668 33 F HA 0.720 5.250 4.527 0.005 0.000 0.309 33 F C -0.797 174.983 175.800 -0.034 0.000 1.117 33 F CA -1.648 56.329 58.000 -0.038 0.000 0.951 33 F CB 1.093 40.037 39.000 -0.093 0.000 1.323 33 F HN 0.290 nan 8.300 nan 0.000 0.451 34 M N 2.424 122.092 119.600 0.113 0.000 2.219 34 M HA 0.146 4.629 4.480 0.005 0.000 0.353 34 M C -0.209 176.085 176.300 -0.009 0.000 1.304 34 M CA 0.037 55.349 55.300 0.020 0.000 1.115 34 M CB -0.045 32.601 32.600 0.076 0.000 1.664 34 M HN 0.668 nan 8.290 nan 0.000 0.459 35 D N 3.310 123.615 120.400 -0.157 0.000 2.417 35 D HA 0.076 4.719 4.640 0.005 0.000 0.250 35 D C 1.148 177.406 176.300 -0.069 0.000 1.166 35 D CA -0.101 53.790 54.000 -0.183 0.000 0.881 35 D CB 0.729 41.184 40.800 -0.576 0.000 1.164 35 D HN 0.679 nan 8.370 nan 0.000 0.467 36 I N 0.539 121.121 120.570 0.020 0.000 3.251 36 I HA 0.066 4.239 4.170 0.005 0.000 0.277 36 I C 0.661 176.786 176.117 0.012 0.000 1.268 36 I CA 0.374 61.694 61.300 0.033 0.000 1.449 36 I CB -0.017 38.021 38.000 0.063 0.000 1.083 36 I HN 0.157 nan 8.210 nan 0.000 0.464 37 M N 3.849 123.442 119.600 -0.011 0.000 2.746 37 M HA 0.452 4.935 4.480 0.005 0.000 0.209 37 M C -2.602 173.685 176.300 -0.022 0.000 1.077 37 M CA -1.628 53.671 55.300 -0.001 0.000 0.695 37 M CB 1.027 33.639 32.600 0.021 0.000 1.416 37 M HN -0.090 nan 8.290 nan 0.000 0.459 38 P HA 0.103 nan 4.420 nan 0.000 0.275 38 P C -0.439 176.959 177.300 0.163 0.000 1.228 38 P CA 0.048 63.155 63.100 0.012 0.000 0.786 38 P CB 0.954 32.669 31.700 0.025 0.000 0.927 39 Q N 0.486 120.532 119.800 0.410 0.000 2.432 39 Q HA 0.272 4.615 4.340 0.005 0.000 0.205 39 Q C 0.438 176.480 176.000 0.070 0.000 0.945 39 Q CA 0.499 56.409 55.803 0.179 0.000 0.924 39 Q CB 0.292 29.101 28.738 0.118 0.000 1.016 39 Q HN 0.598 nan 8.270 nan 0.000 0.503 40 A N 0.807 123.667 122.820 0.067 0.000 2.604 40 A HA 0.536 4.859 4.320 0.005 0.000 0.295 40 A C -2.869 174.672 177.584 -0.070 0.000 1.067 40 A CA -1.459 50.562 52.037 -0.026 0.000 0.683 40 A CB 0.995 19.945 19.000 -0.084 0.000 1.281 40 A HN -0.186 nan 8.150 nan 0.000 0.407 41 P HA 0.403 nan 4.420 nan 0.000 0.267 41 P C 0.989 177.885 177.300 -0.673 0.000 1.205 41 P CA 1.913 64.893 63.100 -0.201 0.000 0.765 41 P CB 0.868 32.544 31.700 -0.040 0.000 0.828 42 G N 1.549 110.011 108.800 -0.564 0.000 2.175 42 G HA2 -0.266 3.697 3.960 0.005 0.000 0.244 42 G HA3 -0.266 3.697 3.960 0.005 0.000 0.244 42 G C 0.221 174.974 174.900 -0.245 0.000 0.982 42 G CA -0.029 44.638 45.100 -0.723 0.000 0.641 42 G HN 0.819 nan 8.290 nan 0.000 0.527 43 H N 1.585 120.511 119.070 -0.241 0.000 3.187 43 H HA 0.403 4.962 4.556 0.005 0.000 0.286 43 H C -0.103 175.173 175.328 -0.087 0.000 0.944 43 H CA 1.004 56.982 56.048 -0.118 0.000 1.429 43 H CB 0.343 30.068 29.762 -0.061 0.000 1.483 43 H HN 0.173 nan 8.280 nan 0.000 0.555 44 T N 6.606 121.278 114.554 0.196 0.000 2.885 44 T HA 0.378 4.731 4.350 0.005 0.000 0.285 44 T C -0.250 174.415 174.700 -0.058 0.000 1.019 44 T CA -0.833 61.265 62.100 -0.003 0.000 1.010 44 T CB 1.367 70.224 68.868 -0.018 0.000 1.022 44 T HN 0.438 nan 8.240 nan 0.000 0.466 45 L N 2.031 123.007 121.223 -0.411 0.000 2.334 45 L HA 0.757 5.100 4.340 0.005 0.000 0.276 45 L C -0.748 175.825 176.870 -0.495 0.000 1.014 45 L CA -1.181 53.330 54.840 -0.549 0.000 0.815 45 L CB 1.797 43.234 42.059 -1.037 0.000 1.268 45 L HN 0.302 nan 8.230 nan 0.000 0.428 46 V N 4.107 123.914 119.914 -0.179 0.000 2.487 46 V HA 0.513 4.636 4.120 0.005 0.000 0.298 46 V C -0.148 176.018 176.094 0.121 0.000 1.028 46 V CA -0.458 61.831 62.300 -0.017 0.000 0.860 46 V CB 1.986 33.821 31.823 0.019 0.000 0.991 46 V HN 0.608 nan 8.190 nan 0.000 0.427 47 I N 3.514 124.195 120.570 0.184 0.000 2.689 47 I HA 0.771 4.944 4.170 0.005 0.000 0.299 47 I C -2.717 173.553 176.117 0.255 0.000 1.059 47 I CA -2.697 58.779 61.300 0.295 0.000 1.055 47 I CB 2.792 41.005 38.000 0.356 0.000 1.243 47 I HN 0.360 nan 8.210 nan 0.000 0.425 48 P HA 0.197 nan 4.420 nan 0.000 0.274 48 P C -0.536 176.921 177.300 0.262 0.000 1.231 48 P CA -0.284 62.937 63.100 0.202 0.000 0.790 48 P CB 1.376 33.153 31.700 0.129 0.000 0.951 49 K N 0.608 121.095 120.400 0.145 0.000 2.243 49 K HA -0.018 4.305 4.320 0.005 0.000 0.201 49 K C 1.112 177.788 176.600 0.128 0.000 1.051 49 K CA 0.724 57.079 56.287 0.113 0.000 0.970 49 K CB 0.051 32.579 32.500 0.047 0.000 0.755 49 K HN 0.384 nan 8.250 nan 0.000 0.465 50 K N 1.463 121.919 120.400 0.093 0.000 2.297 50 K HA 0.088 4.411 4.320 0.005 0.000 0.286 50 K C -0.261 176.355 176.600 0.027 0.000 1.053 50 K CA -0.295 56.015 56.287 0.039 0.000 0.940 50 K CB 0.992 33.486 32.500 -0.009 0.000 1.019 50 K HN 0.033 nan 8.250 nan 0.000 0.475 51 G N 2.345 111.118 108.800 -0.045 0.000 2.365 51 G HA2 0.223 4.186 3.960 0.005 0.000 0.249 51 G HA3 0.223 4.186 3.960 0.005 0.000 0.249 51 G C -0.685 173.912 174.900 -0.506 0.000 1.288 51 G CA -0.276 44.657 45.100 -0.278 0.000 0.887 51 G HN 0.658 nan 8.290 nan 0.000 0.524 52 S N 1.472 116.893 115.700 -0.466 0.000 2.570 52 S HA 0.430 4.903 4.470 0.005 0.000 0.270 52 S C 0.828 175.473 174.600 0.075 0.000 1.149 52 S CA -1.031 57.029 58.200 -0.234 0.000 0.837 52 S CB 2.026 65.147 63.200 -0.131 0.000 1.124 52 S HN 0.559 nan 8.310 nan 0.000 0.465 53 R N 1.155 121.824 120.500 0.281 0.000 2.096 53 R HA 0.013 4.356 4.340 0.005 0.000 0.235 53 R C 0.416 176.851 176.300 0.226 0.000 1.127 53 R CA 2.170 58.484 56.100 0.357 0.000 0.968 53 R CB -0.452 30.022 30.300 0.290 0.000 0.861 53 R HN 0.881 nan 8.270 nan 0.000 0.440 54 N N -2.816 115.953 118.700 0.115 0.000 3.547 54 N HA -0.053 4.690 4.740 0.005 0.000 0.347 54 N C 0.052 175.565 175.510 0.006 0.000 1.533 54 N CA -0.670 52.413 53.050 0.055 0.000 0.848 54 N CB -0.023 38.510 38.487 0.077 0.000 2.112 54 N HN -0.123 nan 8.380 nan 0.000 0.527 55 L N 0.114 121.322 121.223 -0.024 0.000 2.156 55 L HA 0.330 4.673 4.340 0.005 0.000 0.208 55 L C 1.675 178.546 176.870 0.003 0.000 1.095 55 L CA 1.319 56.150 54.840 -0.015 0.000 0.770 55 L CB -0.718 41.317 42.059 -0.040 0.000 0.914 55 L HN 0.606 nan 8.230 nan 0.000 0.439 56 L N -0.162 121.068 121.223 0.011 0.000 2.083 56 L HA -0.157 4.186 4.340 0.005 0.000 0.209 56 L C 1.688 178.565 176.870 0.011 0.000 1.083 56 L CA 1.426 56.275 54.840 0.016 0.000 0.752 56 L CB -0.816 41.259 42.059 0.026 0.000 0.899 56 L HN 0.438 nan 8.230 nan 0.000 0.433 57 D N -0.276 120.132 120.400 0.013 0.000 2.369 57 D HA 0.103 4.746 4.640 0.005 0.000 0.211 57 D C 0.788 177.075 176.300 -0.023 0.000 1.077 57 D CA -0.010 53.992 54.000 0.003 0.000 0.842 57 D CB 0.077 40.890 40.800 0.023 0.000 0.947 57 D HN 0.115 nan 8.370 nan 0.000 0.509 58 A N 0.689 123.492 122.820 -0.029 0.000 2.445 58 A HA 0.200 4.523 4.320 0.005 0.000 0.242 58 A C 0.021 177.566 177.584 -0.066 0.000 1.075 58 A CA -0.311 51.694 52.037 -0.054 0.000 0.777 58 A CB 0.200 19.175 19.000 -0.043 0.000 1.013 58 A HN 0.002 nan 8.150 nan 0.000 0.493 59 D N 1.591 121.941 120.400 -0.083 0.000 2.455 59 D HA 0.128 4.771 4.640 0.005 0.000 0.241 59 D C 1.374 177.581 176.300 -0.155 0.000 1.138 59 D CA 0.626 54.567 54.000 -0.099 0.000 0.877 59 D CB 0.783 41.525 40.800 -0.097 0.000 1.187 59 D HN 0.551 nan 8.370 nan 0.000 0.451 60 T N 1.812 116.264 114.554 -0.169 0.000 2.759 60 T HA -0.156 4.197 4.350 0.005 0.000 0.269 60 T C 1.508 175.820 174.700 -0.646 0.000 1.042 60 T CA 0.862 62.786 62.100 -0.293 0.000 1.140 60 T CB 0.102 68.870 68.868 -0.167 0.000 0.864 60 T HN 0.393 nan 8.240 nan 0.000 0.455 61 E N 0.957 120.882 120.200 -0.458 0.000 2.153 61 E HA -0.092 4.261 4.350 0.005 0.000 0.194 61 E C 2.419 178.761 176.600 -0.430 0.000 0.988 61 E CA 1.095 57.202 56.400 -0.488 0.000 0.811 61 E CB -0.542 29.084 29.700 -0.123 0.000 0.746 61 E HN 0.468 nan 8.360 nan 0.000 0.466 62 T N 1.783 116.165 114.554 -0.286 0.000 2.788 62 T HA -0.073 4.280 4.350 0.005 0.000 0.268 62 T C 2.035 176.632 174.700 -0.171 0.000 1.044 62 T CA 0.606 62.610 62.100 -0.161 0.000 1.139 62 T CB -0.144 68.664 68.868 -0.100 0.000 0.867 62 T HN 0.133 nan 8.240 nan 0.000 0.454 63 L N 0.010 121.057 121.223 -0.293 0.000 2.191 63 L HA -0.066 4.277 4.340 0.005 0.000 0.212 63 L C 2.177 179.007 176.870 -0.067 0.000 1.103 63 L CA 0.951 55.680 54.840 -0.186 0.000 0.769 63 L CB -0.710 41.243 42.059 -0.176 0.000 0.908 63 L HN 0.218 nan 8.230 nan 0.000 0.438 64 F N 0.573 120.516 119.950 -0.011 0.000 2.060 64 F HA -0.050 4.478 4.527 0.002 0.000 0.295 64 F C 0.133 175.916 175.800 -0.028 0.000 1.120 64 F CA 0.301 58.288 58.000 -0.021 0.000 1.205 64 F CB -2.767 36.227 39.000 -0.010 0.000 0.986 64 F HN 0.079 nan 8.300 nan 0.000 0.470 65 P HA -0.083 nan 4.420 nan 0.000 0.220 65 P C 2.009 179.338 177.300 0.047 0.000 1.148 65 P CA 1.238 64.395 63.100 0.095 0.000 0.803 65 P CB -0.069 31.681 31.700 0.084 0.000 0.782 66 V N 0.256 120.174 119.914 0.007 0.000 2.261 66 V HA -0.211 3.912 4.120 0.005 0.000 0.246 66 V C 2.567 178.544 176.094 -0.194 0.000 1.047 66 V CA 1.626 63.886 62.300 -0.067 0.000 1.015 66 V CB -1.058 30.731 31.823 -0.058 0.000 0.642 66 V HN 0.005 nan 8.190 nan 0.000 0.446 67 I N 0.118 120.575 120.570 -0.187 0.000 2.315 67 I HA -0.186 3.988 4.170 0.005 0.000 0.248 67 I C 2.432 178.462 176.117 -0.145 0.000 1.117 67 I CA 1.719 62.871 61.300 -0.246 0.000 1.404 67 I CB -0.518 37.400 38.000 -0.136 0.000 1.071 67 I HN 0.278 nan 8.210 nan 0.000 0.419 68 K N 0.671 121.034 120.400 -0.061 0.000 2.032 68 K HA -0.200 4.123 4.320 0.005 0.000 0.209 68 K C 2.054 178.606 176.600 -0.081 0.000 1.048 68 K CA 1.770 58.028 56.287 -0.048 0.000 0.927 68 K CB -0.317 32.183 32.500 -0.000 0.000 0.712 68 K HN 0.351 nan 8.250 nan 0.000 0.441 69 A N 0.543 123.327 122.820 -0.062 0.000 1.929 69 A HA -0.040 4.283 4.320 0.005 0.000 0.216 69 A C 2.234 179.742 177.584 -0.128 0.000 1.176 69 A CA 1.323 53.315 52.037 -0.075 0.000 0.628 69 A CB -0.492 18.561 19.000 0.090 0.000 0.816 69 A HN 0.176 nan 8.150 nan 0.000 0.444 70 V N 0.313 120.125 119.914 -0.169 0.000 2.332 70 V HA -0.344 3.779 4.120 0.005 0.000 0.248 70 V C 2.744 178.753 176.094 -0.140 0.000 1.055 70 V CA 2.415 64.599 62.300 -0.194 0.000 1.038 70 V CB -0.804 30.794 31.823 -0.375 0.000 0.651 70 V HN 0.805 nan 8.190 nan 0.000 0.450 71 Q N 0.176 119.895 119.800 -0.134 0.000 2.079 71 Q HA -0.259 4.084 4.340 0.005 0.000 0.200 71 Q C 2.420 178.357 176.000 -0.105 0.000 0.974 71 Q CA 1.988 57.730 55.803 -0.101 0.000 0.840 71 Q CB -0.152 28.534 28.738 -0.086 0.000 0.898 71 Q HN 0.616 nan 8.270 nan 0.000 0.430 72 K N -0.026 120.289 120.400 -0.141 0.000 2.057 72 K HA -0.148 4.175 4.320 0.005 0.000 0.207 72 K C 2.019 178.519 176.600 -0.166 0.000 1.049 72 K CA 1.264 57.442 56.287 -0.182 0.000 0.931 72 K CB -0.001 32.316 32.500 -0.305 0.000 0.714 72 K HN 0.255 nan 8.250 nan 0.000 0.440 73 I N 1.213 121.690 120.570 -0.155 0.000 2.315 73 I HA -0.165 4.009 4.170 0.005 0.000 0.248 73 I C 2.489 178.574 176.117 -0.052 0.000 1.117 73 I CA 1.189 62.432 61.300 -0.096 0.000 1.404 73 I CB -1.485 36.474 38.000 -0.068 0.000 1.071 73 I HN 0.193 nan 8.210 nan 0.000 0.419 74 A N 1.102 123.888 122.820 -0.056 0.000 1.883 74 A HA -0.241 4.082 4.320 0.005 0.000 0.217 74 A C 2.380 179.950 177.584 -0.023 0.000 1.186 74 A CA 1.772 53.787 52.037 -0.036 0.000 0.624 74 A CB -0.527 18.449 19.000 -0.041 0.000 0.822 74 A HN 0.356 nan 8.150 nan 0.000 0.444 75 K N -0.478 119.900 120.400 -0.036 0.000 2.057 75 K HA -0.030 4.293 4.320 0.005 0.000 0.207 75 K C 2.337 178.931 176.600 -0.010 0.000 1.049 75 K CA 1.123 57.395 56.287 -0.026 0.000 0.931 75 K CB -0.320 32.156 32.500 -0.040 0.000 0.714 75 K HN 0.443 nan 8.250 nan 0.000 0.440 76 A N 1.004 123.812 122.820 -0.019 0.000 1.898 76 A HA -0.106 4.217 4.320 0.005 0.000 0.216 76 A C 2.375 179.996 177.584 0.062 0.000 1.181 76 A CA 1.295 53.336 52.037 0.005 0.000 0.620 76 A CB -0.629 18.363 19.000 -0.014 0.000 0.819 76 A HN 0.063 nan 8.150 nan 0.000 0.442 77 V N 0.296 120.255 119.914 0.075 0.000 2.343 77 V HA -0.273 3.850 4.120 0.005 0.000 0.247 77 V C 2.542 178.741 176.094 0.175 0.000 1.051 77 V CA 2.406 64.796 62.300 0.151 0.000 1.036 77 V CB -0.646 31.212 31.823 0.060 0.000 0.654 77 V HN 0.684 nan 8.190 nan 0.000 0.451 78 K N 0.588 121.039 120.400 0.086 0.000 2.057 78 K HA -0.209 4.114 4.320 0.005 0.000 0.207 78 K C 2.394 179.045 176.600 0.084 0.000 1.049 78 K CA 1.946 58.279 56.287 0.076 0.000 0.931 78 K CB -0.216 32.304 32.500 0.032 0.000 0.714 78 K HN 0.468 nan 8.250 nan 0.000 0.440 79 K N 0.464 120.899 120.400 0.059 0.000 2.025 79 K HA 0.036 4.359 4.320 0.005 0.000 0.207 79 K C 2.132 178.746 176.600 0.023 0.000 1.049 79 K CA 1.409 57.714 56.287 0.031 0.000 0.933 79 K CB -1.230 31.276 32.500 0.009 0.000 0.714 79 K HN 0.389 nan 8.250 nan 0.000 0.438 80 A N -0.540 122.304 122.820 0.040 0.000 2.024 80 A HA 0.130 4.454 4.320 0.005 0.000 0.220 80 A C 1.845 179.270 177.584 -0.266 0.000 1.164 80 A CA 1.504 53.492 52.037 -0.081 0.000 0.643 80 A CB -0.400 18.585 19.000 -0.024 0.000 0.806 80 A HN 0.534 nan 8.150 nan 0.000 0.451 81 F N -1.275 118.677 119.950 0.003 0.000 2.661 81 F HA 0.238 4.768 4.527 0.005 0.000 0.306 81 F C 0.313 176.115 175.800 0.003 0.000 1.094 81 F CA -0.030 57.973 58.000 0.006 0.000 1.254 81 F CB 0.154 39.159 39.000 0.009 0.000 1.040 81 F HN 0.197 nan 8.300 nan 0.000 0.562 82 Q N 0.178 120.041 119.800 0.105 0.000 2.416 82 Q HA -0.218 4.125 4.340 0.005 0.000 0.319 82 Q C 0.190 176.240 176.000 0.083 0.000 1.318 82 Q CA 0.674 56.517 55.803 0.067 0.000 0.915 82 Q CB -1.908 26.852 28.738 0.035 0.000 1.184 82 Q HN 0.382 nan 8.270 nan 0.000 0.444 83 A N 0.240 123.120 122.820 0.100 0.000 2.425 83 A HA 0.231 4.554 4.320 0.005 0.000 0.249 83 A C 0.892 178.498 177.584 0.037 0.000 1.084 83 A CA -0.131 51.948 52.037 0.070 0.000 0.781 83 A CB 0.493 19.528 19.000 0.059 0.000 1.019 83 A HN 0.296 nan 8.150 nan 0.000 0.490 84 D N 1.235 121.650 120.400 0.025 0.000 2.183 84 D HA 0.108 4.751 4.640 0.005 0.000 0.203 84 D C 0.974 177.278 176.300 0.006 0.000 0.969 84 D CA 1.912 55.920 54.000 0.014 0.000 0.842 84 D CB 0.170 40.976 40.800 0.010 0.000 0.957 84 D HN 0.706 nan 8.370 nan 0.000 0.484 85 G N -0.571 108.229 108.800 0.001 0.000 2.708 85 G HA2 0.554 4.517 3.960 0.005 0.000 0.289 85 G HA3 0.554 4.517 3.960 0.005 0.000 0.289 85 G C -1.506 173.385 174.900 -0.016 0.000 1.416 85 G CA -0.462 44.634 45.100 -0.007 0.000 0.829 85 G HN -0.082 nan 8.290 nan 0.000 0.480 86 I N 1.026 121.584 120.570 -0.020 0.000 2.478 86 I HA 0.361 4.535 4.170 0.005 0.000 0.287 86 I C -0.392 175.705 176.117 -0.035 0.000 1.042 86 I CA -0.451 60.830 61.300 -0.032 0.000 1.067 86 I CB 1.697 39.683 38.000 -0.024 0.000 1.233 86 I HN 0.307 nan 8.210 nan 0.000 0.431 87 T N 5.661 120.183 114.554 -0.054 0.000 2.767 87 T HA 0.514 4.867 4.350 0.005 0.000 0.284 87 T C 0.049 174.720 174.700 -0.048 0.000 0.973 87 T CA -0.381 61.688 62.100 -0.050 0.000 0.996 87 T CB 1.751 70.580 68.868 -0.065 0.000 0.927 87 T HN 0.215 nan 8.240 nan 0.000 0.456 88 V N 5.656 125.559 119.914 -0.017 0.000 2.398 88 V HA 0.559 4.682 4.120 0.005 0.000 0.286 88 V C -0.069 176.015 176.094 -0.017 0.000 1.026 88 V CA -0.608 61.704 62.300 0.019 0.000 0.868 88 V CB 1.255 33.119 31.823 0.068 0.000 0.982 88 V HN 0.849 nan 8.190 nan 0.000 0.443 89 M N 4.422 123.976 119.600 -0.078 0.000 2.518 89 M HA 0.583 5.066 4.480 0.005 0.000 0.300 89 M C -1.093 174.884 176.300 -0.540 0.000 1.175 89 M CA -0.599 54.517 55.300 -0.307 0.000 0.890 89 M CB 2.628 34.948 32.600 -0.467 0.000 1.710 89 M HN 0.526 nan 8.290 nan 0.000 0.453 90 Q N 2.520 121.879 119.800 -0.736 0.000 2.263 90 Q HA 0.468 4.811 4.340 0.005 0.000 0.266 90 Q C -2.302 173.328 176.000 -0.617 0.000 1.002 90 Q CA -0.223 55.048 55.803 -0.885 0.000 0.790 90 Q CB 1.921 29.967 28.738 -1.154 0.000 1.272 90 Q HN 0.630 nan 8.270 nan 0.000 0.435 91 F N 2.599 122.386 119.950 -0.273 0.000 2.427 91 F HA 0.484 5.014 4.527 0.005 0.000 0.346 91 F C 0.502 176.216 175.800 -0.143 0.000 1.120 91 F CA -0.946 56.958 58.000 -0.160 0.000 1.033 91 F CB 1.260 40.206 39.000 -0.090 0.000 1.126 91 F HN 0.258 nan 8.300 nan 0.000 0.462 92 N N 4.950 123.727 118.700 0.128 0.000 2.518 92 N HA 0.306 5.049 4.740 0.005 0.000 0.254 92 N C -0.880 174.703 175.510 0.121 0.000 0.979 92 N CA -0.315 52.790 53.050 0.091 0.000 0.930 92 N CB 1.649 40.167 38.487 0.051 0.000 1.152 92 N HN 0.552 nan 8.380 nan 0.000 0.505 93 E N -0.169 120.144 120.200 0.187 0.000 8.584 93 E HA -0.166 4.187 4.350 0.005 0.000 0.512 93 E C 0.364 177.077 176.600 0.189 0.000 1.302 93 E CA 0.432 56.980 56.400 0.248 0.000 2.409 93 E CB -0.697 29.088 29.700 0.141 0.000 0.984 93 E HN 0.541 nan 8.360 nan 0.000 0.262 94 A N 0.874 123.832 122.820 0.230 0.000 1.903 94 A HA -0.152 4.171 4.320 0.005 0.000 0.219 94 A C 2.156 179.761 177.584 0.035 0.000 1.191 94 A CA 3.878 55.999 52.037 0.140 0.000 0.638 94 A CB -0.672 18.402 19.000 0.124 0.000 0.823 94 A HN 1.058 nan 8.150 nan 0.000 0.451 95 A N -1.443 121.394 122.820 0.028 0.000 2.067 95 A HA 0.029 4.352 4.320 0.005 0.000 0.219 95 A C 2.186 179.743 177.584 -0.045 0.000 1.158 95 A CA 1.766 53.798 52.037 -0.009 0.000 0.661 95 A CB -0.523 18.478 19.000 0.002 0.000 0.801 95 A HN 0.564 nan 8.150 nan 0.000 0.452 96 S N -1.346 114.329 115.700 -0.042 0.000 2.597 96 S HA 0.222 4.695 4.470 0.005 0.000 0.224 96 S C 0.334 174.728 174.600 -0.344 0.000 0.955 96 S CA 0.301 58.431 58.200 -0.116 0.000 0.933 96 S CB -0.415 62.805 63.200 0.033 0.000 0.788 96 S HN 0.486 nan 8.310 nan 0.000 0.488 97 Q N 0.722 120.375 119.800 -0.245 0.000 2.494 97 Q HA -0.221 4.123 4.340 0.005 0.000 0.266 97 Q C 0.025 175.894 176.000 -0.220 0.000 1.053 97 Q CA 0.953 56.581 55.803 -0.292 0.000 1.029 97 Q CB -2.125 26.327 28.738 -0.477 0.000 1.423 97 Q HN 0.767 nan 8.270 nan 0.000 0.516 98 Q N 0.259 120.014 119.800 -0.075 0.000 2.274 98 Q HA 0.147 4.490 4.340 0.005 0.000 0.280 98 Q C 0.977 176.858 176.000 -0.198 0.000 1.047 98 Q CA 1.114 56.911 55.803 -0.010 0.000 0.907 98 Q CB 0.638 29.331 28.738 -0.076 0.000 1.171 98 Q HN 0.449 nan 8.270 nan 0.000 0.381 99 T N -0.435 114.058 114.554 -0.102 0.000 3.000 99 T HA 0.206 4.559 4.350 0.005 0.000 0.248 99 T C 0.356 174.864 174.700 -0.321 0.000 1.034 99 T CA -0.094 61.906 62.100 -0.165 0.000 1.060 99 T CB 0.512 69.360 68.868 -0.033 0.000 0.983 99 T HN 0.281 nan 8.240 nan 0.000 0.482 100 V N 1.799 121.481 119.914 -0.387 0.000 2.487 100 V HA 0.388 4.511 4.120 0.005 0.000 0.298 100 V C -0.997 174.866 176.094 -0.385 0.000 1.028 100 V CA -1.142 60.859 62.300 -0.498 0.000 0.860 100 V CB 1.275 32.489 31.823 -1.015 0.000 0.991 100 V HN 0.342 nan 8.190 nan 0.000 0.427 101 Y N 3.678 123.952 120.300 -0.043 0.000 2.994 101 Y HA 0.337 4.890 4.550 0.005 0.000 0.393 101 Y C 0.491 176.481 175.900 0.150 0.000 1.118 101 Y CA -0.015 58.115 58.100 0.050 0.000 1.906 101 Y CB -0.489 37.959 38.460 -0.020 0.000 1.925 101 Y HN 0.721 nan 8.280 nan 0.000 0.446 102 H N -0.318 118.886 119.070 0.224 0.000 2.717 102 H HA 0.390 4.949 4.556 0.006 0.000 0.366 102 H C -1.028 174.588 175.328 0.481 0.000 1.132 102 H CA -1.356 54.945 56.048 0.421 0.000 1.180 102 H CB 1.190 31.226 29.762 0.457 0.000 1.678 102 H HN 0.153 nan 8.280 nan 0.000 0.537 103 L N 6.612 127.842 121.223 0.012 0.000 2.660 103 L HA 0.113 4.456 4.340 0.005 0.000 0.272 103 L C -0.754 176.345 176.870 0.382 0.000 1.194 103 L CA 0.697 55.605 54.840 0.113 0.000 0.945 103 L CB -0.637 41.418 42.059 -0.007 0.000 1.212 103 L HN 0.742 nan 8.230 nan 0.000 0.490 104 H N 3.462 122.604 119.070 0.119 0.000 2.894 104 H HA 0.369 4.928 4.556 0.005 0.000 0.367 104 H C -1.538 173.706 175.328 -0.140 0.000 1.144 104 H CA -1.097 55.011 56.048 0.100 0.000 1.180 104 H CB 0.264 30.127 29.762 0.169 0.000 1.758 104 H HN 0.443 nan 8.280 nan 0.000 0.541 105 F N 2.286 122.153 119.950 -0.139 0.000 2.408 105 F HA 0.244 4.773 4.527 0.004 0.000 0.344 105 F C 0.968 176.626 175.800 -0.235 0.000 1.112 105 F CA -0.601 57.273 58.000 -0.211 0.000 1.096 105 F CB 1.073 40.004 39.000 -0.116 0.000 1.129 105 F HN 0.426 nan 8.300 nan 0.000 0.486 106 H N 4.545 123.609 119.070 -0.010 0.000 2.646 106 H HA 0.333 4.892 4.556 0.005 0.000 0.325 106 H C -0.587 174.731 175.328 -0.017 0.000 1.075 106 H CA -0.115 55.952 56.048 0.031 0.000 1.421 106 H CB 1.421 31.159 29.762 -0.039 0.000 1.461 106 H HN 0.396 nan 8.280 nan 0.000 0.525 107 I N 5.370 125.996 120.570 0.093 0.000 2.390 107 I HA 0.205 4.378 4.170 0.005 0.000 0.283 107 I C -0.014 176.047 176.117 -0.093 0.000 1.016 107 I CA 0.082 61.382 61.300 -0.000 0.000 1.151 107 I CB 0.796 38.796 38.000 -0.001 0.000 1.293 107 I HN 0.335 nan 8.210 nan 0.000 0.458 108 I N 8.369 128.833 120.570 -0.176 0.000 2.382 108 I HA 0.402 4.575 4.170 0.005 0.000 0.286 108 I C -2.315 173.704 176.117 -0.163 0.000 1.002 108 I CA -2.032 59.101 61.300 -0.278 0.000 1.135 108 I CB 1.729 39.481 38.000 -0.413 0.000 1.288 108 I HN 0.273 nan 8.210 nan 0.000 0.448 109 P HA 0.213 nan 4.420 nan 0.000 0.271 109 P C -0.946 176.301 177.300 -0.089 0.000 1.216 109 P CA -0.351 62.684 63.100 -0.108 0.000 0.776 109 P CB 0.822 32.437 31.700 -0.142 0.000 0.881 110 R N 2.952 123.422 120.500 -0.050 0.000 2.711 110 R HA 0.663 5.006 4.340 0.005 0.000 0.284 110 R C 0.090 176.382 176.300 -0.013 0.000 0.968 110 R CA -0.909 55.169 56.100 -0.036 0.000 0.924 110 R CB 1.317 31.598 30.300 -0.032 0.000 1.162 110 R HN 0.502 nan 8.270 nan 0.000 0.465 111 M N 1.092 120.688 119.600 -0.007 0.000 2.465 111 M HA 0.278 4.761 4.480 0.005 0.000 0.316 111 M C 0.323 176.624 176.300 0.003 0.000 1.121 111 M CA -1.221 54.083 55.300 0.006 0.000 0.934 111 M CB 1.423 34.031 32.600 0.014 0.000 1.692 111 M HN 0.735 nan 8.290 nan 0.000 0.444 112 E N 0.455 120.659 120.200 0.005 0.000 2.558 112 E HA 0.388 4.741 4.350 0.005 0.000 0.255 112 E C 1.225 177.827 176.600 0.003 0.000 0.968 112 E CA 0.605 57.007 56.400 0.003 0.000 0.939 112 E CB -0.775 28.928 29.700 0.005 0.000 0.921 112 E HN 1.122 nan 8.360 nan 0.000 0.477 113 G N 1.585 110.386 108.800 0.001 0.000 2.168 113 G HA2 -0.189 3.774 3.960 0.005 0.000 0.257 113 G HA3 -0.189 3.774 3.960 0.005 0.000 0.257 113 G C 0.235 175.136 174.900 0.001 0.000 0.997 113 G CA 0.310 45.411 45.100 0.001 0.000 0.708 113 G HN 0.845 nan 8.290 nan 0.000 0.520 114 I N 1.029 121.599 120.570 -0.000 0.000 2.359 114 I HA 0.630 4.803 4.170 0.005 0.000 0.284 114 I C 0.752 176.865 176.117 -0.006 0.000 1.018 114 I CA -0.675 60.625 61.300 -0.001 0.000 1.173 114 I CB 0.010 38.011 38.000 0.002 0.000 1.326 114 I HN 0.395 nan 8.210 nan 0.000 0.462 121 N N -0.228 118.481 118.700 0.016 0.000 2.282 121 N HA 0.481 5.224 4.740 0.005 0.000 0.240 121 N C -0.206 175.313 175.510 0.015 0.000 1.182 121 N CA -0.017 53.042 53.050 0.015 0.000 0.874 121 N CB -0.170 38.323 38.487 0.010 0.000 1.126 121 N HN 0.724 nan 8.380 nan 0.000 0.516 122 I N 1.251 121.831 120.570 0.017 0.000 2.322 122 I HA 0.313 4.486 4.170 0.005 0.000 0.292 122 I C 0.336 176.465 176.117 0.020 0.000 1.060 122 I CA -0.439 60.871 61.300 0.017 0.000 1.309 122 I CB 1.235 39.245 38.000 0.018 0.000 1.415 122 I HN 0.303 nan 8.210 nan 0.000 0.492 123 I N 5.999 126.581 120.570 0.020 0.000 2.529 123 I HA 0.092 4.265 4.170 0.005 0.000 0.284 123 I C 0.312 176.443 176.117 0.024 0.000 1.082 123 I CA 0.250 61.563 61.300 0.022 0.000 1.406 123 I CB 0.742 38.755 38.000 0.022 0.000 1.405 123 I HN 0.540 nan 8.210 nan 0.000 0.548 124 T N 8.874 123.443 114.554 0.026 0.000 2.794 124 T HA 0.288 4.641 4.350 0.005 0.000 0.296 124 T C -2.295 172.424 174.700 0.031 0.000 0.949 124 T CA -0.789 61.329 62.100 0.029 0.000 1.101 124 T CB 0.801 69.688 68.868 0.032 0.000 0.905 124 T HN 0.436 nan 8.240 nan 0.000 0.516 125 P HA 0.072 nan 4.420 nan 0.000 0.265 125 P C 1.021 178.341 177.300 0.033 0.000 1.187 125 P CA 0.071 63.188 63.100 0.029 0.000 0.766 125 P CB 0.347 32.063 31.700 0.027 0.000 0.820 126 T N 0.967 115.539 114.554 0.031 0.000 2.720 126 T HA -0.235 4.118 4.350 0.005 0.000 0.268 126 T C 2.015 176.737 174.700 0.037 0.000 1.037 126 T CA 2.197 64.317 62.100 0.034 0.000 1.144 126 T CB -0.766 68.118 68.868 0.027 0.000 0.864 126 T HN 0.617 nan 8.240 nan 0.000 0.444 127 E N 1.126 121.345 120.200 0.032 0.000 2.097 127 E HA -0.145 4.208 4.350 0.005 0.000 0.196 127 E C 2.028 178.652 176.600 0.040 0.000 1.000 127 E CA 1.552 57.971 56.400 0.032 0.000 0.804 127 E CB -1.032 28.683 29.700 0.026 0.000 0.740 127 E HN 0.699 nan 8.360 nan 0.000 0.454 128 I N 0.010 120.607 120.570 0.044 0.000 2.252 128 I HA -0.176 3.997 4.170 0.005 0.000 0.245 128 I C 2.749 178.910 176.117 0.073 0.000 1.102 128 I CA 1.016 62.350 61.300 0.056 0.000 1.385 128 I CB -0.215 37.818 38.000 0.054 0.000 1.064 128 I HN 0.235 nan 8.210 nan 0.000 0.414 129 L N 0.240 121.504 121.223 0.068 0.000 2.079 129 L HA -0.209 4.135 4.340 0.005 0.000 0.210 129 L C 2.662 179.584 176.870 0.087 0.000 1.081 129 L CA 1.216 56.103 54.840 0.079 0.000 0.752 129 L CB -0.657 41.443 42.059 0.068 0.000 0.896 129 L HN 0.263 nan 8.230 nan 0.000 0.433 130 E N 0.189 120.430 120.200 0.069 0.000 2.051 130 E HA -0.263 4.090 4.350 0.005 0.000 0.192 130 E C 1.996 178.633 176.600 0.062 0.000 0.991 130 E CA 1.410 57.847 56.400 0.061 0.000 0.799 130 E CB -0.169 29.558 29.700 0.044 0.000 0.748 130 E HN 0.569 nan 8.360 nan 0.000 0.449 131 E N 0.897 121.133 120.200 0.059 0.000 2.118 131 E HA -0.213 4.140 4.350 0.005 0.000 0.195 131 E C 1.533 178.173 176.600 0.068 0.000 0.992 131 E CA 1.145 57.575 56.400 0.050 0.000 0.804 131 E CB -0.010 29.716 29.700 0.044 0.000 0.741 131 E HN 0.077 nan 8.360 nan 0.000 0.458 132 N N 0.879 119.660 118.700 0.135 0.000 2.216 132 N HA -0.076 4.667 4.740 0.005 0.000 0.183 132 N C 1.761 177.402 175.510 0.219 0.000 1.017 132 N CA 1.380 54.588 53.050 0.263 0.000 0.861 132 N CB -0.507 38.207 38.487 0.378 0.000 0.986 132 N HN 0.317 nan 8.380 nan 0.000 0.428 133 A N 1.372 124.281 122.820 0.148 0.000 1.908 133 A HA -0.174 4.149 4.320 0.005 0.000 0.218 133 A C 2.435 180.071 177.584 0.087 0.000 1.181 133 A CA 2.679 54.788 52.037 0.120 0.000 0.627 133 A CB -0.952 18.107 19.000 0.098 0.000 0.818 133 A HN 0.409 nan 8.150 nan 0.000 0.445 134 K N 0.271 120.705 120.400 0.058 0.000 2.063 134 K HA -0.172 4.152 4.320 0.005 0.000 0.208 134 K C 2.039 178.641 176.600 0.005 0.000 1.048 134 K CA 2.057 58.361 56.287 0.028 0.000 0.928 134 K CB -0.728 31.781 32.500 0.015 0.000 0.713 134 K HN 0.671 nan 8.250 nan 0.000 0.442 135 K N -0.208 120.176 120.400 -0.027 0.000 2.032 135 K HA 0.001 4.324 4.320 0.005 0.000 0.209 135 K C 2.235 178.813 176.600 -0.037 0.000 1.048 135 K CA 1.687 57.914 56.287 -0.100 0.000 0.927 135 K CB -0.386 31.934 32.500 -0.300 0.000 0.712 135 K HN 0.416 nan 8.250 nan 0.000 0.441 136 I N 0.633 121.234 120.570 0.053 0.000 2.252 136 I HA -0.267 3.907 4.170 0.005 0.000 0.245 136 I C 2.405 178.556 176.117 0.058 0.000 1.102 136 I CA 1.206 62.563 61.300 0.095 0.000 1.385 136 I CB -0.222 37.874 38.000 0.160 0.000 1.064 136 I HN 0.123 nan 8.210 nan 0.000 0.414 137 R N 0.697 121.233 120.500 0.059 0.000 2.105 137 R HA -0.139 4.205 4.340 0.005 0.000 0.239 137 R C 2.359 178.680 176.300 0.034 0.000 1.135 137 R CA 1.518 57.653 56.100 0.057 0.000 0.967 137 R CB -0.396 29.939 30.300 0.059 0.000 0.861 137 R HN 0.380 nan 8.270 nan 0.000 0.442 138 A N 0.581 123.409 122.820 0.014 0.000 2.014 138 A HA 0.051 4.374 4.320 0.005 0.000 0.218 138 A C 2.106 179.687 177.584 -0.005 0.000 1.163 138 A CA 1.280 53.318 52.037 0.001 0.000 0.652 138 A CB -0.161 18.830 19.000 -0.015 0.000 0.808 138 A HN 0.363 nan 8.150 nan 0.000 0.449 139 A N -0.742 122.075 122.820 -0.005 0.000 2.178 139 A HA 0.440 4.763 4.320 0.005 0.000 0.211 139 A C 1.078 178.656 177.584 -0.010 0.000 1.157 139 A CA -0.115 51.917 52.037 -0.008 0.000 0.780 139 A CB -0.314 18.684 19.000 -0.003 0.000 0.828 139 A HN 0.436 nan 8.150 nan 0.000 0.476 140 L N 0.000 121.219 121.223 -0.007 0.000 2.949 140 L HA 0.000 4.343 4.340 0.005 0.000 0.249 140 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 140 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502