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 2z4n_1_Q DATA FIRST_RESID 1 DATA SEQUENCE ARVKRGVIAR ARHKKILKQA KGYYGARSRV YRVAFQAVIK AGQYAYRDRR DATA SEQUENCE QRKRQFRQLW IARINAAARQ NGISYSKFIN GLKKASVEID RKILADIAVF DATA SEQUENCE DKVAFTALVE KAKAALA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 R N -0.307 120.191 120.500 -0.004 0.000 2.944 2 R HA 0.430 4.770 4.340 -0.000 0.000 0.279 2 R C -0.405 175.892 176.300 -0.006 0.000 1.048 2 R CA 0.817 56.913 56.100 -0.005 0.000 1.196 2 R CB 0.363 30.659 30.300 -0.006 0.000 1.134 2 R HN 0.362 nan 8.270 nan 0.000 0.525 3 V N 2.408 122.318 119.914 -0.007 0.000 2.686 3 V HA 0.151 4.271 4.120 -0.000 0.000 0.306 3 V C 0.783 176.871 176.094 -0.010 0.000 1.065 3 V CA -0.755 61.541 62.300 -0.007 0.000 0.894 3 V CB 1.861 33.680 31.823 -0.006 0.000 1.004 3 V HN 0.886 nan 8.190 nan 0.000 0.424 4 K N 2.356 122.750 120.400 -0.011 0.000 2.030 4 K HA -0.174 4.146 4.320 -0.000 0.000 0.222 4 K C 1.140 177.729 176.600 -0.019 0.000 1.056 4 K CA 2.000 58.279 56.287 -0.014 0.000 0.957 4 K CB -0.120 32.372 32.500 -0.014 0.000 0.727 4 K HN 0.595 nan 8.250 nan 0.000 0.452 5 R N -0.056 120.433 120.500 -0.018 0.000 3.225 5 R HA -0.218 4.122 4.340 -0.000 0.000 0.245 5 R C 0.015 176.294 176.300 -0.035 0.000 0.928 5 R CA 0.441 56.527 56.100 -0.022 0.000 0.632 5 R CB -1.515 28.773 30.300 -0.019 0.000 1.038 5 R HN 0.580 nan 8.270 nan 0.000 0.461 6 G N -0.759 108.019 108.800 -0.037 0.000 2.665 6 G HA2 0.184 4.144 3.960 -0.000 0.000 0.204 6 G HA3 0.184 4.144 3.960 -0.000 0.000 0.204 6 G C 1.053 175.918 174.900 -0.058 0.000 1.883 6 G CA 0.111 45.181 45.100 -0.051 0.000 0.734 6 G HN 0.346 nan 8.290 nan 0.000 0.811 7 V N 0.295 120.181 119.914 -0.046 0.000 2.363 7 V HA -0.262 3.858 4.120 -0.000 0.000 0.254 7 V C 2.628 178.701 176.094 -0.035 0.000 1.074 7 V CA 2.345 64.620 62.300 -0.042 0.000 1.069 7 V CB -0.887 30.920 31.823 -0.027 0.000 0.659 7 V HN 0.415 nan 8.190 nan 0.000 0.455 8 I N 1.757 122.311 120.570 -0.025 0.000 2.194 8 I HA -0.161 4.009 4.170 -0.000 0.000 0.246 8 I C 2.457 178.568 176.117 -0.009 0.000 1.093 8 I CA 1.944 63.238 61.300 -0.011 0.000 1.355 8 I CB -0.892 37.105 38.000 -0.005 0.000 1.046 8 I HN 0.388 nan 8.210 nan 0.000 0.413 9 A N 1.497 124.295 122.820 -0.037 0.000 1.825 9 A HA -0.203 4.117 4.320 -0.000 0.000 0.214 9 A C 2.272 179.799 177.584 -0.094 0.000 1.206 9 A CA 1.822 53.827 52.037 -0.053 0.000 0.609 9 A CB -0.914 18.019 19.000 -0.112 0.000 0.851 9 A HN 0.603 nan 8.150 nan 0.000 0.445 10 R N 0.245 120.623 120.500 -0.203 0.000 2.395 10 R HA 0.238 4.578 4.340 -0.000 0.000 0.202 10 R C 1.284 177.564 176.300 -0.034 0.000 1.088 10 R CA 1.175 57.144 56.100 -0.218 0.000 1.090 10 R CB -0.506 29.664 30.300 -0.217 0.000 0.876 10 R HN 0.351 nan 8.270 nan 0.000 0.477 11 A N 2.174 124.994 122.820 0.000 0.000 1.884 11 A HA -0.038 4.282 4.320 -0.000 0.000 0.212 11 A C 2.097 179.716 177.584 0.060 0.000 1.265 11 A CA 0.542 52.593 52.037 0.023 0.000 0.626 11 A CB -0.316 18.691 19.000 0.013 0.000 0.943 11 A HN 0.502 nan 8.150 nan 0.000 0.466 12 R N -0.975 119.573 120.500 0.079 0.000 2.152 12 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 12 R C 1.933 178.313 176.300 0.133 0.000 1.117 12 R CA 1.511 57.670 56.100 0.100 0.000 0.981 12 R CB -0.907 29.463 30.300 0.117 0.000 0.870 12 R HN 0.687 nan 8.270 nan 0.000 0.451 13 H N 1.406 120.459 119.070 -0.028 0.000 2.274 13 H HA -0.124 4.432 4.556 -0.000 0.000 0.296 13 H C 1.947 177.270 175.328 -0.008 0.000 1.061 13 H CA 2.228 58.202 56.048 -0.124 0.000 1.226 13 H CB -0.028 29.571 29.762 -0.272 0.000 1.370 13 H HN 0.164 nan 8.280 nan 0.000 0.507 14 K N 0.848 121.321 120.400 0.122 0.000 2.059 14 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 14 K C 2.322 178.954 176.600 0.055 0.000 1.050 14 K CA 1.552 57.882 56.287 0.072 0.000 0.927 14 K CB -0.013 32.513 32.500 0.043 0.000 0.714 14 K HN 0.052 nan 8.250 nan 0.000 0.447 15 K N 0.723 121.154 120.400 0.051 0.000 2.030 15 K HA -0.250 4.070 4.320 -0.000 0.000 0.222 15 K C 1.986 178.598 176.600 0.020 0.000 1.056 15 K CA 2.258 58.563 56.287 0.031 0.000 0.957 15 K CB -0.493 32.028 32.500 0.035 0.000 0.727 15 K HN 0.082 nan 8.250 nan 0.000 0.452 16 I N 1.147 121.742 120.570 0.042 0.000 2.099 16 I HA -0.260 3.910 4.170 -0.000 0.000 0.239 16 I C 1.538 177.670 176.117 0.024 0.000 1.066 16 I CA 0.644 61.949 61.300 0.008 0.000 1.324 16 I CB -0.668 37.368 38.000 0.060 0.000 1.037 16 I HN 0.193 nan 8.210 nan 0.000 0.401 17 L N 1.435 122.714 121.223 0.094 0.000 2.752 17 L HA -0.026 4.314 4.340 -0.000 0.000 0.251 17 L C 1.013 177.889 176.870 0.009 0.000 1.436 17 L CA 1.088 55.972 54.840 0.073 0.000 1.181 17 L CB -1.305 40.827 42.059 0.121 0.000 1.414 17 L HN 0.345 nan 8.230 nan 0.000 0.448 18 K N -0.208 120.169 120.400 -0.040 0.000 2.432 18 K HA 0.023 4.343 4.320 -0.000 0.000 0.143 18 K C 1.011 177.545 176.600 -0.109 0.000 2.184 18 K CA 0.127 56.377 56.287 -0.062 0.000 1.300 18 K CB -0.201 32.282 32.500 -0.029 0.000 2.435 18 K HN 0.412 nan 8.250 nan 0.000 0.512 19 Q N 0.437 120.181 119.800 -0.093 0.000 2.557 19 Q HA 0.088 4.428 4.340 -0.000 0.000 0.217 19 Q C 1.043 176.922 176.000 -0.203 0.000 0.978 19 Q CA 0.848 56.595 55.803 -0.094 0.000 0.950 19 Q CB 0.514 29.222 28.738 -0.050 0.000 0.991 19 Q HN 0.375 nan 8.270 nan 0.000 0.533 20 A N 0.065 122.666 122.820 -0.366 0.000 2.211 20 A HA 0.068 4.388 4.320 -0.000 0.000 0.208 20 A C 0.386 177.377 177.584 -0.988 0.000 1.250 20 A CA -0.305 51.184 52.037 -0.915 0.000 0.935 20 A CB 0.515 19.269 19.000 -0.410 0.000 0.982 20 A HN -0.047 nan 8.150 nan 0.000 0.490 21 K N 1.080 121.218 120.400 -0.437 0.000 2.365 21 K HA 0.119 4.439 4.320 -0.000 0.000 0.268 21 K C 0.984 177.435 176.600 -0.248 0.000 1.173 21 K CA 1.174 57.306 56.287 -0.258 0.000 1.204 21 K CB -0.402 32.019 32.500 -0.132 0.000 0.832 21 K HN 0.795 nan 8.250 nan 0.000 0.481 22 G N 3.063 111.770 108.800 -0.154 0.000 2.901 22 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.194 22 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.194 22 G C -0.165 174.872 174.900 0.229 0.000 1.020 22 G CA -0.647 44.471 45.100 0.030 0.000 0.787 22 G HN 0.532 nan 8.290 nan 0.000 0.477 23 Y N 0.665 121.002 120.300 0.062 0.000 2.397 23 Y HA 0.492 5.042 4.550 -0.000 0.000 0.335 23 Y C 0.989 176.962 175.900 0.121 0.000 1.213 23 Y CA -1.200 56.950 58.100 0.082 0.000 1.391 23 Y CB 0.515 39.007 38.460 0.054 0.000 1.293 23 Y HN 0.209 nan 8.280 nan 0.000 0.557 24 Y N 2.010 122.416 120.300 0.177 0.000 2.330 24 Y HA 0.375 4.925 4.550 -0.000 0.000 0.341 24 Y C 0.740 176.696 175.900 0.093 0.000 1.278 24 Y CA 0.324 58.484 58.100 0.100 0.000 1.453 24 Y CB 0.187 38.686 38.460 0.065 0.000 1.342 24 Y HN 0.867 nan 8.280 nan 0.000 0.590 25 G N 1.954 110.181 108.800 -0.956 0.000 2.749 25 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.242 25 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.242 25 G C 0.815 175.569 174.900 -0.243 0.000 1.364 25 G CA 0.211 44.874 45.100 -0.728 0.000 0.888 25 G HN 1.640 nan 8.290 nan 0.000 0.566 26 A N -0.602 122.119 122.820 -0.164 0.000 2.104 26 A HA -0.176 4.144 4.320 -0.000 0.000 0.223 26 A C 2.444 180.021 177.584 -0.011 0.000 1.164 26 A CA 2.380 54.381 52.037 -0.059 0.000 0.659 26 A CB -0.451 18.527 19.000 -0.036 0.000 0.808 26 A HN 0.787 nan 8.150 nan 0.000 0.465 27 R N -0.507 119.994 120.500 0.003 0.000 2.204 27 R HA -0.135 4.205 4.340 -0.000 0.000 0.253 27 R C 1.003 177.350 176.300 0.078 0.000 1.172 27 R CA 1.628 57.788 56.100 0.099 0.000 0.994 27 R CB -0.254 30.170 30.300 0.207 0.000 0.874 27 R HN 0.504 nan 8.270 nan 0.000 0.462 28 S N -0.444 115.269 115.700 0.022 0.000 2.650 28 S HA 0.128 4.598 4.470 -0.000 0.000 0.240 28 S C -0.354 174.238 174.600 -0.014 0.000 1.007 28 S CA -0.457 57.718 58.200 -0.041 0.000 0.984 28 S CB 0.489 63.660 63.200 -0.048 0.000 0.910 28 S HN 0.339 nan 8.310 nan 0.000 0.509 29 R N -0.245 120.260 120.500 0.008 0.000 3.190 29 R HA 0.609 4.949 4.340 -0.000 0.000 0.244 29 R C -0.826 175.498 176.300 0.040 0.000 1.788 29 R CA -0.375 55.738 56.100 0.022 0.000 1.160 29 R CB -0.000 30.306 30.300 0.010 0.000 1.494 29 R HN 0.022 nan 8.270 nan 0.000 0.499 30 V N 1.624 121.586 119.914 0.080 0.000 7.174 30 V HA 0.119 4.239 4.120 -0.000 0.000 0.052 30 V C -1.460 174.773 176.094 0.232 0.000 0.784 30 V CA 0.948 63.318 62.300 0.116 0.000 0.508 30 V CB 0.057 31.927 31.823 0.078 0.000 0.928 30 V HN 0.682 nan 8.190 nan 0.000 0.747 31 Y N 0.199 120.516 120.300 0.028 0.000 2.185 31 Y HA 0.128 4.678 4.550 -0.000 0.000 0.079 31 Y C 1.737 177.667 175.900 0.049 0.000 1.009 31 Y CA 1.175 59.285 58.100 0.017 0.000 1.733 31 Y CB -0.719 37.722 38.460 -0.032 0.000 1.064 31 Y HN 0.328 nan 8.280 nan 0.000 0.188 32 R N 0.768 121.199 120.500 -0.116 0.000 2.178 32 R HA -0.221 4.119 4.340 -0.000 0.000 0.257 32 R C 1.822 178.041 176.300 -0.135 0.000 1.163 32 R CA 3.024 58.998 56.100 -0.212 0.000 0.981 32 R CB -0.618 29.648 30.300 -0.057 0.000 0.878 32 R HN 0.503 nan 8.270 nan 0.000 0.454 33 V N -3.456 116.428 119.914 -0.051 0.000 2.575 33 V HA 0.203 4.323 4.120 -0.000 0.000 0.242 33 V C 2.099 178.204 176.094 0.019 0.000 1.045 33 V CA 1.154 63.448 62.300 -0.010 0.000 1.065 33 V CB -0.388 31.438 31.823 0.004 0.000 0.717 33 V HN 0.222 nan 8.190 nan 0.000 0.467 34 A N -0.056 122.777 122.820 0.022 0.000 1.978 34 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 34 A C 2.045 179.632 177.584 0.005 0.000 1.170 34 A CA 2.143 54.208 52.037 0.046 0.000 0.636 34 A CB -0.921 18.113 19.000 0.056 0.000 0.810 34 A HN 0.649 nan 8.150 nan 0.000 0.448 35 F N 0.547 120.345 119.950 -0.254 0.000 2.060 35 F HA -0.175 4.352 4.527 0.000 0.000 0.295 35 F C 2.531 178.236 175.800 -0.159 0.000 1.120 35 F CA 2.239 60.063 58.000 -0.293 0.000 1.205 35 F CB -0.341 38.321 39.000 -0.564 0.000 0.986 35 F HN 0.291 nan 8.300 nan 0.000 0.470 36 Q N -0.207 119.670 119.800 0.128 0.000 2.541 36 Q HA -0.064 4.276 4.340 -0.000 0.000 0.215 36 Q C 1.954 177.963 176.000 0.016 0.000 0.977 36 Q CA 0.603 56.443 55.803 0.062 0.000 0.934 36 Q CB -0.253 28.499 28.738 0.023 0.000 0.988 36 Q HN 0.517 nan 8.270 nan 0.000 0.521 37 A N 0.218 123.060 122.820 0.037 0.000 1.859 37 A HA -0.049 4.271 4.320 -0.000 0.000 0.212 37 A C 2.237 179.870 177.584 0.081 0.000 1.238 37 A CA 0.683 52.772 52.037 0.087 0.000 0.613 37 A CB -0.565 18.577 19.000 0.237 0.000 0.904 37 A HN 0.164 nan 8.150 nan 0.000 0.457 38 V N 1.184 121.141 119.914 0.072 0.000 2.255 38 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 38 V C 2.441 178.500 176.094 -0.058 0.000 1.051 38 V CA 1.797 64.114 62.300 0.029 0.000 1.018 38 V CB -0.973 30.799 31.823 -0.085 0.000 0.641 38 V HN 0.484 nan 8.190 nan 0.000 0.445 39 I N -0.214 120.277 120.570 -0.132 0.000 2.103 39 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 39 I C 2.600 178.649 176.117 -0.113 0.000 1.036 39 I CA 1.959 63.185 61.300 -0.124 0.000 1.300 39 I CB -1.242 36.711 38.000 -0.079 0.000 1.010 39 I HN 0.351 nan 8.210 nan 0.000 0.406 40 K N 0.618 120.942 120.400 -0.126 0.000 1.987 40 K HA -0.186 4.134 4.320 -0.000 0.000 0.216 40 K C 2.162 178.636 176.600 -0.209 0.000 1.051 40 K CA 1.886 58.028 56.287 -0.242 0.000 0.942 40 K CB -0.700 31.667 32.500 -0.222 0.000 0.722 40 K HN 0.368 nan 8.250 nan 0.000 0.444 41 A N 0.653 123.445 122.820 -0.047 0.000 1.896 41 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 41 A C 2.448 180.067 177.584 0.059 0.000 1.206 41 A CA 2.858 54.935 52.037 0.066 0.000 0.647 41 A CB -1.491 17.553 19.000 0.075 0.000 0.828 41 A HN 0.505 nan 8.150 nan 0.000 0.455 42 G N -1.285 107.520 108.800 0.008 0.000 2.476 42 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 42 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 42 G C 1.602 176.520 174.900 0.030 0.000 1.164 42 G CA 1.262 46.369 45.100 0.010 0.000 0.768 42 G HN 0.689 nan 8.290 nan 0.000 0.560 43 Q N -0.645 119.134 119.800 -0.036 0.000 2.002 43 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 43 Q C 2.363 178.408 176.000 0.073 0.000 0.988 43 Q CA 1.630 57.418 55.803 -0.024 0.000 0.843 43 Q CB -0.406 28.232 28.738 -0.167 0.000 0.908 43 Q HN 0.708 nan 8.270 nan 0.000 0.420 44 Y N 0.472 120.787 120.300 0.025 0.000 2.114 44 Y HA -0.358 4.192 4.550 -0.000 0.000 0.282 44 Y C 2.547 178.455 175.900 0.013 0.000 1.165 44 Y CA 0.365 58.467 58.100 0.003 0.000 1.148 44 Y CB -0.299 38.144 38.460 -0.028 0.000 0.972 44 Y HN 0.238 nan 8.280 nan 0.000 0.504 45 A N 0.139 123.079 122.820 0.200 0.000 1.849 45 A HA -0.332 3.988 4.320 -0.000 0.000 0.217 45 A C 1.947 179.611 177.584 0.134 0.000 1.202 45 A CA 2.045 54.160 52.037 0.129 0.000 0.629 45 A CB -1.654 17.415 19.000 0.114 0.000 0.834 45 A HN 0.592 nan 8.150 nan 0.000 0.447 46 Y N 0.612 120.929 120.300 0.028 0.000 2.030 46 Y HA -0.326 4.224 4.550 -0.000 0.000 0.272 46 Y C 2.602 178.512 175.900 0.017 0.000 1.185 46 Y CA 2.618 60.727 58.100 0.015 0.000 1.120 46 Y CB -0.605 37.858 38.460 0.004 0.000 0.955 46 Y HN 0.364 nan 8.280 nan 0.000 0.495 47 R N 0.029 120.535 120.500 0.010 0.000 2.094 47 R HA -0.201 4.139 4.340 -0.000 0.000 0.239 47 R C 1.709 177.949 176.300 -0.099 0.000 1.137 47 R CA 2.326 58.379 56.100 -0.079 0.000 0.943 47 R CB -0.525 29.812 30.300 0.061 0.000 0.850 47 R HN 0.391 nan 8.270 nan 0.000 0.433 48 D N -0.262 120.117 120.400 -0.035 0.000 2.219 48 D HA -0.115 4.525 4.640 -0.000 0.000 0.205 48 D C 1.863 178.107 176.300 -0.093 0.000 0.970 48 D CA 0.723 54.681 54.000 -0.070 0.000 0.851 48 D CB -0.228 40.540 40.800 -0.054 0.000 0.943 48 D HN 0.099 nan 8.370 nan 0.000 0.488 49 R N 0.341 120.792 120.500 -0.080 0.000 2.170 49 R HA -0.082 4.258 4.340 -0.000 0.000 0.242 49 R C 1.745 177.981 176.300 -0.107 0.000 1.145 49 R CA 1.248 57.305 56.100 -0.073 0.000 0.984 49 R CB 0.080 30.348 30.300 -0.054 0.000 0.869 49 R HN 0.050 nan 8.270 nan 0.000 0.455 50 R N -0.970 119.437 120.500 -0.155 0.000 2.087 50 R HA 0.143 4.483 4.340 -0.000 0.000 0.216 50 R C 2.189 178.412 176.300 -0.127 0.000 1.114 50 R CA 1.005 57.020 56.100 -0.141 0.000 1.002 50 R CB -0.262 29.931 30.300 -0.178 0.000 0.903 50 R HN 0.246 nan 8.270 nan 0.000 0.445 51 Q N 0.436 120.153 119.800 -0.137 0.000 2.133 51 Q HA -0.269 4.071 4.340 -0.000 0.000 0.208 51 Q C 2.098 177.975 176.000 -0.204 0.000 0.991 51 Q CA 1.806 57.517 55.803 -0.152 0.000 0.867 51 Q CB -0.294 28.355 28.738 -0.148 0.000 0.911 51 Q HN 0.245 nan 8.270 nan 0.000 0.417 52 R N 1.420 121.787 120.500 -0.221 0.000 2.136 52 R HA -0.240 4.100 4.340 -0.000 0.000 0.242 52 R C 1.999 178.126 176.300 -0.289 0.000 1.131 52 R CA 2.208 58.112 56.100 -0.327 0.000 0.937 52 R CB -0.122 30.047 30.300 -0.217 0.000 0.863 52 R HN 0.175 nan 8.270 nan 0.000 0.435 53 K N -0.206 120.117 120.400 -0.128 0.000 2.127 53 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 53 K C 2.358 178.898 176.600 -0.100 0.000 1.047 53 K CA 2.073 58.332 56.287 -0.046 0.000 0.927 53 K CB -0.182 32.315 32.500 -0.005 0.000 0.716 53 K HN 0.311 nan 8.250 nan 0.000 0.450 54 R N 0.999 121.416 120.500 -0.139 0.000 2.056 54 R HA -0.089 4.251 4.340 -0.000 0.000 0.227 54 R C 2.480 178.651 176.300 -0.215 0.000 1.149 54 R CA 1.402 57.420 56.100 -0.137 0.000 0.937 54 R CB -0.408 29.819 30.300 -0.122 0.000 0.835 54 R HN 0.227 nan 8.270 nan 0.000 0.430 55 Q N 0.315 119.944 119.800 -0.286 0.000 1.968 55 Q HA -0.279 4.061 4.340 -0.000 0.000 0.216 55 Q C 2.054 177.827 176.000 -0.380 0.000 1.037 55 Q CA 2.399 57.990 55.803 -0.354 0.000 0.889 55 Q CB -0.601 27.833 28.738 -0.506 0.000 0.998 55 Q HN 0.341 nan 8.270 nan 0.000 0.417 56 F N 0.258 119.892 119.950 -0.527 0.000 2.120 56 F HA -0.282 4.245 4.527 0.000 0.000 0.300 56 F C 2.820 177.784 175.800 -1.394 0.000 1.095 56 F CA 0.937 58.327 58.000 -1.017 0.000 1.249 56 F CB -0.217 38.098 39.000 -1.142 0.000 0.995 56 F HN 0.144 nan 8.300 nan 0.000 0.480 57 R N 0.630 120.705 120.500 -0.708 0.000 2.113 57 R HA -0.267 4.073 4.340 -0.000 0.000 0.231 57 R C 2.204 178.466 176.300 -0.063 0.000 1.129 57 R CA 2.410 58.380 56.100 -0.216 0.000 0.915 57 R CB -0.529 29.770 30.300 -0.000 0.000 0.837 57 R HN 0.264 nan 8.270 nan 0.000 0.430 58 Q N 0.479 120.215 119.800 -0.106 0.000 2.077 58 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 58 Q C 2.104 178.056 176.000 -0.080 0.000 0.989 58 Q CA 1.839 57.594 55.803 -0.079 0.000 0.853 58 Q CB -0.434 28.244 28.738 -0.100 0.000 0.907 58 Q HN 0.357 nan 8.270 nan 0.000 0.418 59 L N -0.055 121.078 121.223 -0.150 0.000 1.978 59 L HA -0.268 4.072 4.340 -0.000 0.000 0.218 59 L C 1.764 178.633 176.870 -0.002 0.000 1.075 59 L CA 2.138 56.910 54.840 -0.113 0.000 0.767 59 L CB -1.037 40.932 42.059 -0.150 0.000 0.890 59 L HN 0.477 nan 8.230 nan 0.000 0.434 60 W N 0.533 121.857 121.300 0.040 0.000 2.311 60 W HA -0.248 4.412 4.660 0.000 0.000 0.326 60 W C 2.837 179.366 176.519 0.018 0.000 1.239 60 W CA 1.216 58.570 57.345 0.015 0.000 1.258 60 W CB -1.440 28.040 29.460 0.034 0.000 1.165 60 W HN 0.221 nan 8.180 nan 0.000 0.466 61 I N 0.684 121.415 120.570 0.269 0.000 2.181 61 I HA -0.402 3.768 4.170 -0.000 0.000 0.247 61 I C 2.585 178.673 176.117 -0.048 0.000 1.081 61 I CA 1.971 63.305 61.300 0.056 0.000 1.340 61 I CB -1.116 36.789 38.000 -0.157 0.000 1.036 61 I HN -0.105 nan 8.210 nan 0.000 0.417 62 A N 1.456 124.258 122.820 -0.030 0.000 1.873 62 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 62 A C 2.362 179.946 177.584 0.000 0.000 1.193 62 A CA 2.367 54.381 52.037 -0.039 0.000 0.629 62 A CB -0.699 18.282 19.000 -0.032 0.000 0.826 62 A HN 0.476 nan 8.150 nan 0.000 0.447 63 R N -0.608 119.910 120.500 0.031 0.000 2.073 63 R HA 0.004 4.344 4.340 -0.000 0.000 0.229 63 R C 1.895 178.206 176.300 0.017 0.000 1.120 63 R CA 1.221 57.325 56.100 0.005 0.000 0.967 63 R CB -0.626 29.668 30.300 -0.009 0.000 0.862 63 R HN 0.409 nan 8.270 nan 0.000 0.436 64 I N 2.452 123.089 120.570 0.113 0.000 2.087 64 I HA -0.335 3.835 4.170 -0.000 0.000 0.240 64 I C 2.200 178.510 176.117 0.322 0.000 1.054 64 I CA 1.865 63.314 61.300 0.249 0.000 1.311 64 I CB -1.534 36.770 38.000 0.506 0.000 1.024 64 I HN 0.262 nan 8.210 nan 0.000 0.402 65 N N 1.224 120.134 118.700 0.349 0.000 2.104 65 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 65 N C 1.803 177.403 175.510 0.150 0.000 1.024 65 N CA 1.942 55.186 53.050 0.324 0.000 0.853 65 N CB -0.189 38.377 38.487 0.131 0.000 1.008 65 N HN 0.326 nan 8.380 nan 0.000 0.424 66 A N -0.028 122.834 122.820 0.070 0.000 1.978 66 A HA 0.010 4.330 4.320 -0.000 0.000 0.220 66 A C 2.300 179.888 177.584 0.007 0.000 1.170 66 A CA 1.923 53.974 52.037 0.024 0.000 0.636 66 A CB -1.159 17.838 19.000 -0.005 0.000 0.810 66 A HN 0.536 nan 8.150 nan 0.000 0.448 67 A N -0.213 122.594 122.820 -0.021 0.000 1.835 67 A HA 0.286 4.606 4.320 -0.000 0.000 0.213 67 A C 2.545 180.200 177.584 0.117 0.000 1.210 67 A CA 1.815 53.806 52.037 -0.077 0.000 0.605 67 A CB -1.280 17.402 19.000 -0.529 0.000 0.860 67 A HN 1.110 nan 8.150 nan 0.000 0.447 68 A N -0.498 122.422 122.820 0.165 0.000 1.948 68 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 68 A C 2.179 179.751 177.584 -0.020 0.000 1.177 68 A CA 2.294 54.282 52.037 -0.082 0.000 0.636 68 A CB -0.479 18.292 19.000 -0.383 0.000 0.815 68 A HN 0.449 nan 8.150 nan 0.000 0.449 69 R N -0.574 119.951 120.500 0.041 0.000 2.081 69 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 69 R C 2.296 178.609 176.300 0.023 0.000 1.131 69 R CA 1.881 58.005 56.100 0.040 0.000 0.960 69 R CB -0.572 29.758 30.300 0.051 0.000 0.856 69 R HN 0.595 nan 8.270 nan 0.000 0.436 70 Q N -0.052 119.764 119.800 0.026 0.000 2.308 70 Q HA -0.121 4.219 4.340 -0.000 0.000 0.209 70 Q C 0.090 176.100 176.000 0.017 0.000 0.985 70 Q CA 1.423 57.239 55.803 0.022 0.000 0.881 70 Q CB -0.069 28.686 28.738 0.028 0.000 0.917 70 Q HN 0.301 nan 8.270 nan 0.000 0.443 71 N N -2.118 116.586 118.700 0.007 0.000 2.718 71 N HA 0.332 5.072 4.740 -0.000 0.000 0.298 71 N C 0.562 176.061 175.510 -0.018 0.000 1.369 71 N CA 0.623 53.662 53.050 -0.017 0.000 0.839 71 N CB -0.384 38.064 38.487 -0.064 0.000 1.108 71 N HN 0.084 nan 8.380 nan 0.000 0.489 72 G N -1.032 107.750 108.800 -0.030 0.000 3.324 72 G HA2 0.318 4.278 3.960 -0.000 0.000 0.251 72 G HA3 0.318 4.278 3.960 -0.000 0.000 0.251 72 G C -0.219 174.677 174.900 -0.007 0.000 1.072 72 G CA 0.200 45.292 45.100 -0.014 0.000 0.787 72 G HN 0.295 nan 8.290 nan 0.000 0.537 73 I N 1.204 121.764 120.570 -0.017 0.000 2.740 73 I HA 0.600 4.770 4.170 -0.000 0.000 0.303 73 I C 0.038 176.181 176.117 0.044 0.000 1.044 73 I CA -1.034 60.275 61.300 0.015 0.000 1.064 73 I CB 2.340 40.353 38.000 0.022 0.000 1.249 73 I HN 0.009 nan 8.210 nan 0.000 0.433 74 S N 4.930 120.685 115.700 0.092 0.000 2.654 74 S HA 0.261 4.731 4.470 -0.000 0.000 0.283 74 S C 0.892 175.634 174.600 0.235 0.000 1.180 74 S CA -0.340 57.946 58.200 0.142 0.000 1.021 74 S CB 0.751 64.026 63.200 0.124 0.000 1.018 74 S HN 0.701 nan 8.310 nan 0.000 0.532 75 Y N 2.909 123.313 120.300 0.173 0.000 2.002 75 Y HA -0.336 4.214 4.550 0.000 0.000 0.268 75 Y C 2.739 178.766 175.900 0.212 0.000 1.177 75 Y CA 3.035 61.291 58.100 0.259 0.000 1.111 75 Y CB -1.180 37.389 38.460 0.182 0.000 0.952 75 Y HN 0.919 nan 8.280 nan 0.000 0.491 76 S N -0.108 115.754 115.700 0.270 0.000 2.380 76 S HA -0.359 4.111 4.470 -0.000 0.000 0.229 76 S C 1.961 176.565 174.600 0.006 0.000 1.050 76 S CA 2.098 60.372 58.200 0.123 0.000 1.100 76 S CB -0.825 62.467 63.200 0.153 0.000 0.984 76 S HN 0.606 nan 8.310 nan 0.000 0.434 77 K N 0.264 120.697 120.400 0.054 0.000 2.155 77 K HA 0.107 4.427 4.320 -0.000 0.000 0.203 77 K C 1.911 178.533 176.600 0.038 0.000 1.052 77 K CA 1.094 57.401 56.287 0.033 0.000 0.948 77 K CB -0.351 32.180 32.500 0.052 0.000 0.728 77 K HN 0.549 nan 8.250 nan 0.000 0.448 78 F N 1.841 121.731 119.950 -0.100 0.000 2.010 78 F HA -0.299 4.228 4.527 -0.000 0.000 0.296 78 F C 2.172 177.867 175.800 -0.175 0.000 1.146 78 F CA 1.188 59.111 58.000 -0.128 0.000 1.181 78 F CB -0.147 38.787 39.000 -0.109 0.000 0.965 78 F HN -0.084 nan 8.300 nan 0.000 0.480 79 I N 1.695 121.857 120.570 -0.681 0.000 2.208 79 I HA -0.358 3.812 4.170 -0.000 0.000 0.245 79 I C 2.116 177.992 176.117 -0.402 0.000 1.097 79 I CA 2.221 63.070 61.300 -0.752 0.000 1.363 79 I CB -1.393 36.190 38.000 -0.695 0.000 1.051 79 I HN 0.527 nan 8.210 nan 0.000 0.413 80 N N 0.415 118.966 118.700 -0.250 0.000 2.272 80 N HA -0.163 4.577 4.740 -0.000 0.000 0.185 80 N C 1.873 177.305 175.510 -0.131 0.000 1.014 80 N CA 1.341 54.307 53.050 -0.140 0.000 0.870 80 N CB -0.132 38.311 38.487 -0.073 0.000 0.975 80 N HN 0.485 nan 8.380 nan 0.000 0.433 81 G N 1.546 110.257 108.800 -0.148 0.000 2.454 81 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.214 81 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.214 81 G C 1.610 176.420 174.900 -0.149 0.000 1.217 81 G CA 0.405 45.441 45.100 -0.107 0.000 0.799 81 G HN 0.230 nan 8.290 nan 0.000 0.538 82 L N 0.593 121.661 121.223 -0.258 0.000 2.137 82 L HA -0.184 4.156 4.340 -0.000 0.000 0.213 82 L C 2.672 179.438 176.870 -0.173 0.000 1.085 82 L CA 1.595 56.289 54.840 -0.244 0.000 0.760 82 L CB -0.433 41.389 42.059 -0.394 0.000 0.893 82 L HN 0.221 nan 8.230 nan 0.000 0.434 83 K N 1.325 121.621 120.400 -0.174 0.000 1.964 83 K HA -0.168 4.152 4.320 -0.000 0.000 0.218 83 K C 1.934 178.484 176.600 -0.084 0.000 1.043 83 K CA 1.682 57.897 56.287 -0.120 0.000 0.966 83 K CB -0.280 32.153 32.500 -0.112 0.000 0.739 83 K HN 0.098 nan 8.250 nan 0.000 0.443 84 K N 0.454 120.811 120.400 -0.073 0.000 2.173 84 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 84 K C 0.872 177.442 176.600 -0.050 0.000 1.046 84 K CA 1.136 57.392 56.287 -0.052 0.000 0.929 84 K CB -0.507 31.967 32.500 -0.043 0.000 0.720 84 K HN 0.297 nan 8.250 nan 0.000 0.453 85 A N 2.263 125.045 122.820 -0.062 0.000 3.051 85 A HA 0.096 4.416 4.320 -0.000 0.000 0.275 85 A C -0.174 177.378 177.584 -0.053 0.000 1.900 85 A CA -0.028 51.977 52.037 -0.055 0.000 1.496 85 A CB -0.719 18.243 19.000 -0.064 0.000 1.013 85 A HN 0.242 nan 8.150 nan 0.000 0.611 86 S N -0.033 115.642 115.700 -0.043 0.000 3.254 86 S HA -0.166 4.304 4.470 -0.000 0.000 0.327 86 S C 1.403 175.976 174.600 -0.044 0.000 0.892 86 S CA 0.488 58.665 58.200 -0.038 0.000 1.357 86 S CB -1.864 61.318 63.200 -0.030 0.000 1.022 86 S HN 1.720 nan 8.310 nan 0.000 0.524 87 V N -0.535 119.349 119.914 -0.050 0.000 0.601 87 V HA -0.405 3.715 4.120 -0.000 0.000 0.092 87 V C 0.896 176.948 176.094 -0.070 0.000 1.742 87 V CA 1.975 64.243 62.300 -0.054 0.000 3.367 87 V CB -1.511 30.288 31.823 -0.041 0.000 0.651 87 V HN 1.096 nan 8.190 nan 0.000 0.670 88 E N 0.172 120.335 120.200 -0.061 0.000 2.708 88 E HA -0.227 4.123 4.350 -0.000 0.000 0.150 88 E C 0.519 177.073 176.600 -0.076 0.000 1.853 88 E CA 0.910 57.269 56.400 -0.067 0.000 0.643 88 E CB -0.803 28.847 29.700 -0.084 0.000 1.078 88 E HN 0.662 nan 8.360 nan 0.000 0.345 89 I N 1.641 122.176 120.570 -0.058 0.000 2.070 89 I HA -0.205 3.965 4.170 -0.000 0.000 0.224 89 I C 1.706 177.784 176.117 -0.065 0.000 1.049 89 I CA 1.583 62.848 61.300 -0.059 0.000 1.334 89 I CB -1.133 36.840 38.000 -0.045 0.000 1.095 89 I HN 0.490 nan 8.210 nan 0.000 0.391 90 D N -0.002 120.366 120.400 -0.054 0.000 3.070 90 D HA -0.240 4.400 4.640 -0.000 0.000 0.220 90 D C 0.774 177.027 176.300 -0.079 0.000 1.176 90 D CA 1.403 55.373 54.000 -0.051 0.000 0.924 90 D CB -0.451 40.334 40.800 -0.025 0.000 1.124 90 D HN 0.380 nan 8.370 nan 0.000 0.411 91 R N -1.494 118.953 120.500 -0.088 0.000 3.493 91 R HA -0.312 4.028 4.340 -0.000 0.000 0.605 91 R C 0.808 177.036 176.300 -0.120 0.000 0.241 91 R CA 2.083 58.114 56.100 -0.115 0.000 1.865 91 R CB -0.500 29.691 30.300 -0.180 0.000 0.883 91 R HN 0.239 nan 8.270 nan 0.000 0.616 92 K N -0.598 119.693 120.400 -0.182 0.000 2.412 92 K HA 0.243 4.563 4.320 -0.000 0.000 0.202 92 K C 1.623 177.944 176.600 -0.467 0.000 1.102 92 K CA 0.678 56.894 56.287 -0.117 0.000 1.027 92 K CB 0.324 32.892 32.500 0.114 0.000 0.931 92 K HN 0.468 nan 8.250 nan 0.000 0.557 93 I N 0.431 120.466 120.570 -0.893 0.000 2.429 93 I HA -0.120 4.050 4.170 -0.000 0.000 0.247 93 I C 1.201 176.930 176.117 -0.646 0.000 1.099 93 I CA 0.612 61.063 61.300 -1.416 0.000 1.422 93 I CB 0.291 37.385 38.000 -1.510 0.000 1.112 93 I HN 0.017 nan 8.210 nan 0.000 0.430 94 L N 1.622 122.608 121.223 -0.395 0.000 2.353 94 L HA -0.078 4.262 4.340 -0.000 0.000 0.220 94 L C 2.428 179.213 176.870 -0.141 0.000 1.133 94 L CA 1.516 56.230 54.840 -0.211 0.000 0.798 94 L CB -1.831 40.148 42.059 -0.134 0.000 0.922 94 L HN 0.381 nan 8.230 nan 0.000 0.445 95 A N 0.143 122.872 122.820 -0.152 0.000 2.265 95 A HA -0.103 4.217 4.320 -0.000 0.000 0.213 95 A C 1.601 179.123 177.584 -0.104 0.000 1.255 95 A CA 0.720 52.747 52.037 -0.016 0.000 0.862 95 A CB -0.715 18.332 19.000 0.079 0.000 0.852 95 A HN 0.555 nan 8.150 nan 0.000 0.484 96 D N -0.173 120.113 120.400 -0.189 0.000 2.347 96 D HA -0.104 4.536 4.640 -0.000 0.000 0.213 96 D C 1.367 177.529 176.300 -0.229 0.000 0.985 96 D CA 0.686 54.549 54.000 -0.229 0.000 0.879 96 D CB -0.654 39.987 40.800 -0.264 0.000 0.919 96 D HN 0.603 nan 8.370 nan 0.000 0.526 97 I N -2.825 117.671 120.570 -0.124 0.000 3.164 97 I HA 0.061 4.231 4.170 -0.000 0.000 0.278 97 I C 1.706 177.768 176.117 -0.091 0.000 1.320 97 I CA 0.623 61.898 61.300 -0.042 0.000 1.422 97 I CB -0.418 37.615 38.000 0.054 0.000 1.066 97 I HN 0.062 nan 8.210 nan 0.000 0.503 98 A N 0.473 123.117 122.820 -0.294 0.000 2.278 98 A HA 0.346 4.666 4.320 -0.000 0.000 0.212 98 A C 1.816 179.197 177.584 -0.339 0.000 1.213 98 A CA 0.462 52.150 52.037 -0.581 0.000 0.840 98 A CB -0.169 18.152 19.000 -1.131 0.000 0.866 98 A HN 0.362 nan 8.150 nan 0.000 0.489 99 V N -1.979 117.787 119.914 -0.247 0.000 3.001 99 V HA 0.259 4.379 4.120 -0.000 0.000 0.228 99 V C 0.606 176.719 176.094 0.032 0.000 1.204 99 V CA 0.243 62.414 62.300 -0.215 0.000 1.247 99 V CB -0.487 31.041 31.823 -0.492 0.000 1.093 99 V HN 0.440 nan 8.190 nan 0.000 0.504 100 F N 1.094 121.017 119.950 -0.045 0.000 2.397 100 F HA 0.414 4.941 4.527 -0.000 0.000 0.331 100 F C 0.869 176.661 175.800 -0.013 0.000 1.090 100 F CA -0.135 57.850 58.000 -0.024 0.000 1.065 100 F CB 0.997 39.984 39.000 -0.021 0.000 1.184 100 F HN 0.216 nan 8.300 nan 0.000 0.499 101 D N 1.709 122.226 120.400 0.194 0.000 2.723 101 D HA -0.219 4.421 4.640 -0.000 0.000 0.236 101 D C 1.135 177.500 176.300 0.109 0.000 1.138 101 D CA 0.678 54.749 54.000 0.118 0.000 0.676 101 D CB -0.750 40.117 40.800 0.113 0.000 1.069 101 D HN 0.678 nan 8.370 nan 0.000 0.430 102 K N -0.588 119.871 120.400 0.099 0.000 2.173 102 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 102 K C 1.998 178.666 176.600 0.112 0.000 1.046 102 K CA 1.682 58.016 56.287 0.078 0.000 0.929 102 K CB 0.065 32.600 32.500 0.058 0.000 0.720 102 K HN 0.265 nan 8.250 nan 0.000 0.453 103 V N 1.148 121.117 119.914 0.092 0.000 2.287 103 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 103 V C 1.571 177.729 176.094 0.107 0.000 1.053 103 V CA 1.492 63.842 62.300 0.083 0.000 1.027 103 V CB -0.883 30.974 31.823 0.056 0.000 0.646 103 V HN 0.444 nan 8.190 nan 0.000 0.447 104 A N -1.203 121.687 122.820 0.116 0.000 2.407 104 A HA 0.289 4.609 4.320 -0.000 0.000 0.257 104 A C 1.078 178.813 177.584 0.252 0.000 1.131 104 A CA 0.599 52.717 52.037 0.134 0.000 0.803 104 A CB -0.401 18.672 19.000 0.122 0.000 1.083 104 A HN 0.961 nan 8.150 nan 0.000 0.512 105 F N -1.780 118.186 119.950 0.026 0.000 2.559 105 F HA -0.364 4.163 4.527 -0.000 0.000 0.681 105 F C 1.605 177.410 175.800 0.009 0.000 0.488 105 F CA 3.077 61.099 58.000 0.035 0.000 0.759 105 F CB -1.813 37.197 39.000 0.017 0.000 1.634 105 F HN 0.601 nan 8.300 nan 0.000 0.264 106 T N 1.392 115.923 114.554 -0.038 0.000 2.737 106 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 106 T C 1.993 176.568 174.700 -0.207 0.000 1.040 106 T CA 2.378 64.372 62.100 -0.176 0.000 1.142 106 T CB -0.932 67.948 68.868 0.019 0.000 0.861 106 T HN 0.764 nan 8.240 nan 0.000 0.456 107 A N 1.349 124.106 122.820 -0.104 0.000 1.877 107 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 107 A C 2.311 179.836 177.584 -0.099 0.000 1.186 107 A CA 1.241 53.234 52.037 -0.073 0.000 0.620 107 A CB -0.874 18.111 19.000 -0.025 0.000 0.822 107 A HN 0.492 nan 8.150 nan 0.000 0.443 108 L N -0.206 120.949 121.223 -0.113 0.000 2.021 108 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 108 L C 2.531 179.371 176.870 -0.049 0.000 1.074 108 L CA 1.659 56.462 54.840 -0.063 0.000 0.760 108 L CB -1.156 40.894 42.059 -0.015 0.000 0.889 108 L HN 0.269 nan 8.230 nan 0.000 0.433 109 V N -0.036 119.715 119.914 -0.273 0.000 2.231 109 V HA -0.342 3.778 4.120 -0.000 0.000 0.250 109 V C 2.606 178.646 176.094 -0.091 0.000 1.058 109 V CA 2.318 64.452 62.300 -0.277 0.000 1.022 109 V CB -0.676 30.806 31.823 -0.568 0.000 0.640 109 V HN 0.478 nan 8.190 nan 0.000 0.445 110 E N 1.003 121.139 120.200 -0.107 0.000 2.038 110 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 110 E C 2.063 178.645 176.600 -0.030 0.000 1.000 110 E CA 2.044 58.409 56.400 -0.057 0.000 0.803 110 E CB -0.513 29.155 29.700 -0.053 0.000 0.750 110 E HN 0.519 nan 8.360 nan 0.000 0.448 111 K N 0.320 120.701 120.400 -0.030 0.000 2.077 111 K HA -0.215 4.105 4.320 -0.000 0.000 0.213 111 K C 1.913 178.503 176.600 -0.017 0.000 1.051 111 K CA 2.247 58.520 56.287 -0.023 0.000 0.929 111 K CB -0.902 31.583 32.500 -0.025 0.000 0.715 111 K HN 0.189 nan 8.250 nan 0.000 0.451 112 A N 0.611 123.431 122.820 0.001 0.000 1.872 112 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 112 A C 1.964 179.554 177.584 0.009 0.000 1.187 112 A CA 1.812 53.851 52.037 0.003 0.000 0.614 112 A CB -0.510 18.522 19.000 0.053 0.000 0.826 112 A HN 0.411 nan 8.150 nan 0.000 0.442 113 K N -0.132 120.279 120.400 0.019 0.000 2.127 113 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 113 K C 2.200 178.798 176.600 -0.004 0.000 1.047 113 K CA 1.360 57.650 56.287 0.006 0.000 0.927 113 K CB -0.364 32.130 32.500 -0.009 0.000 0.716 113 K HN 0.480 nan 8.250 nan 0.000 0.450 114 A N 1.359 124.173 122.820 -0.010 0.000 1.897 114 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 114 A C 2.378 179.954 177.584 -0.013 0.000 1.181 114 A CA 1.515 53.545 52.037 -0.012 0.000 0.620 114 A CB -0.606 18.385 19.000 -0.014 0.000 0.821 114 A HN 0.320 nan 8.150 nan 0.000 0.443 115 A N -0.950 121.860 122.820 -0.016 0.000 2.076 115 A HA -0.006 4.314 4.320 -0.000 0.000 0.220 115 A C 1.837 179.411 177.584 -0.017 0.000 1.160 115 A CA 1.637 53.662 52.037 -0.021 0.000 0.653 115 A CB -0.373 18.608 19.000 -0.031 0.000 0.801 115 A HN 0.390 nan 8.150 nan 0.000 0.455 116 L N -1.342 119.874 121.223 -0.011 0.000 2.446 116 L HA 0.293 4.633 4.340 -0.000 0.000 0.219 116 L C 1.653 178.520 176.870 -0.005 0.000 1.116 116 L CA 0.783 55.618 54.840 -0.007 0.000 0.844 116 L CB -0.798 41.261 42.059 -0.000 0.000 0.970 116 L HN 0.358 nan 8.230 nan 0.000 0.457 117 A N 0.000 122.816 122.820 -0.006 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 117 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486