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 1n1d_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKKVITYGTF DLLHWGHIKL LERAKQLGDY LVVAISTDEF NLQKQKKAYH DATA SEQUENCE SYEHRKLILE TIRYVDEVIP EKNWEQKKQD IIDHNIDVFV MGDDWEGKFD DATA SEQUENCE FLKDQCEVVY LPRTEGISTT KIKEEI 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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 2 K N 2.559 122.967 120.400 0.014 0.000 2.268 2 K HA 0.397 4.717 4.320 -0.000 0.000 0.276 2 K C -1.170 175.457 176.600 0.045 0.000 1.080 2 K CA -0.224 56.077 56.287 0.022 0.000 0.910 2 K CB 0.703 33.218 32.500 0.025 0.000 1.163 2 K HN 0.480 nan 8.250 nan 0.000 0.465 3 K N 2.668 123.092 120.400 0.041 0.000 2.156 3 K HA 0.331 4.651 4.320 -0.000 0.000 0.271 3 K C -0.604 176.040 176.600 0.074 0.000 0.995 3 K CA -0.866 55.471 56.287 0.084 0.000 0.890 3 K CB 1.968 34.500 32.500 0.054 0.000 1.073 3 K HN 0.216 nan 8.250 nan 0.000 0.454 4 V N 3.740 123.699 119.914 0.076 0.000 2.815 4 V HA 0.560 4.680 4.120 -0.000 0.000 0.314 4 V C -0.339 175.742 176.094 -0.023 0.000 1.064 4 V CA -0.980 61.329 62.300 0.015 0.000 0.952 4 V CB 1.876 33.687 31.823 -0.021 0.000 1.020 4 V HN 0.728 nan 8.190 nan 0.000 0.439 5 I N 1.486 122.013 120.570 -0.071 0.000 2.802 5 I HA 0.724 4.894 4.170 -0.000 0.000 0.298 5 I C -0.906 175.047 176.117 -0.274 0.000 1.176 5 I CA 0.085 61.291 61.300 -0.157 0.000 1.025 5 I CB 2.605 40.553 38.000 -0.087 0.000 1.243 5 I HN 0.768 nan 8.210 nan 0.000 0.424 6 T N 4.071 118.417 114.554 -0.345 0.000 2.889 6 T HA 0.604 4.954 4.350 -0.000 0.000 0.315 6 T C -1.939 172.590 174.700 -0.284 0.000 1.291 6 T CA -0.243 61.667 62.100 -0.318 0.000 1.028 6 T CB 0.954 69.706 68.868 -0.193 0.000 1.235 6 T HN 0.366 nan 8.240 nan 0.000 0.491 7 Y N 0.730 120.896 120.300 -0.224 0.000 2.485 7 Y HA 0.813 5.363 4.550 -0.000 0.000 0.345 7 Y C 0.805 176.639 175.900 -0.110 0.000 0.998 7 Y CA -0.238 57.789 58.100 -0.121 0.000 1.059 7 Y CB 2.610 40.956 38.460 -0.191 0.000 1.234 7 Y HN 1.069 nan 8.280 nan 0.000 0.461 8 G N -0.161 108.702 108.800 0.104 0.000 2.356 8 G HA2 0.329 4.289 3.960 -0.000 0.000 0.294 8 G HA3 0.329 4.289 3.960 -0.000 0.000 0.294 8 G C -0.267 174.569 174.900 -0.106 0.000 1.423 8 G CA -0.536 44.438 45.100 -0.209 0.000 0.806 8 G HN 0.423 nan 8.290 nan 0.000 0.527 9 T N -0.135 114.279 114.554 -0.234 0.000 2.939 9 T HA 0.166 4.516 4.350 -0.000 0.000 0.254 9 T C 0.923 175.618 174.700 -0.008 0.000 1.041 9 T CA 1.110 63.187 62.100 -0.040 0.000 1.142 9 T CB -0.357 68.502 68.868 -0.015 0.000 0.874 9 T HN 0.869 nan 8.240 nan 0.000 0.452 10 F N 1.920 121.747 119.950 -0.205 0.000 2.969 10 F HA -0.155 4.372 4.527 -0.000 0.000 0.273 10 F C 0.139 175.842 175.800 -0.161 0.000 0.986 10 F CA -0.327 57.415 58.000 -0.430 0.000 0.926 10 F CB -1.697 37.074 39.000 -0.381 0.000 0.887 10 F HN 0.152 nan 8.300 nan 0.000 0.816 11 D N 0.822 121.259 120.400 0.062 0.000 2.210 11 D HA 0.540 5.180 4.640 -0.000 0.000 0.249 11 D C 0.635 177.034 176.300 0.164 0.000 1.078 11 D CA -0.118 53.962 54.000 0.132 0.000 0.875 11 D CB 0.655 41.521 40.800 0.109 0.000 1.175 11 D HN 0.297 nan 8.370 nan 0.000 0.440 12 L N 2.532 123.841 121.223 0.144 0.000 3.597 12 L HA -0.243 4.097 4.340 -0.000 0.000 0.440 12 L C -0.121 176.864 176.870 0.192 0.000 1.277 12 L CA -0.387 54.537 54.840 0.140 0.000 0.852 12 L CB -1.212 40.901 42.059 0.089 0.000 1.708 12 L HN 0.523 nan 8.230 nan 0.000 0.885 13 L N 1.894 123.242 121.223 0.208 0.000 2.795 13 L HA -0.069 4.271 4.340 -0.000 0.000 0.290 13 L C 0.743 177.719 176.870 0.175 0.000 1.206 13 L CA 1.319 56.298 54.840 0.231 0.000 0.919 13 L CB -0.018 42.138 42.059 0.162 0.000 1.227 13 L HN 0.391 nan 8.230 nan 0.000 0.483 14 H N 1.852 121.069 119.070 0.244 0.000 2.908 14 H HA 0.385 4.941 4.556 -0.000 0.000 0.350 14 H C 0.160 175.534 175.328 0.077 0.000 1.217 14 H CA -0.710 55.388 56.048 0.084 0.000 1.168 14 H CB -0.405 29.282 29.762 -0.124 0.000 1.891 14 H HN 0.584 nan 8.280 nan 0.000 0.566 15 W N 0.985 122.441 121.300 0.259 0.000 2.387 15 W HA 0.046 4.706 4.660 -0.000 0.000 0.272 15 W C 1.426 178.069 176.519 0.206 0.000 1.224 15 W CA 1.245 58.699 57.345 0.182 0.000 1.210 15 W CB -0.764 28.758 29.460 0.104 0.000 1.125 15 W HN 0.672 nan 8.180 nan 0.000 0.572 16 G N 0.242 108.799 108.800 -0.406 0.000 2.402 16 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 16 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 16 G C 1.095 176.007 174.900 0.021 0.000 1.162 16 G CA 1.275 46.171 45.100 -0.341 0.000 0.777 16 G HN 0.567 nan 8.290 nan 0.000 0.539 17 H N -0.132 119.003 119.070 0.108 0.000 2.353 17 H HA -0.001 4.555 4.556 -0.000 0.000 0.300 17 H C 2.610 178.032 175.328 0.157 0.000 1.090 17 H CA 0.671 56.802 56.048 0.138 0.000 1.327 17 H CB 0.150 29.978 29.762 0.110 0.000 1.383 17 H HN 0.183 nan 8.280 nan 0.000 0.508 18 I N 1.358 122.093 120.570 0.275 0.000 2.226 18 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 18 I C 1.949 178.181 176.117 0.192 0.000 1.100 18 I CA 1.474 62.925 61.300 0.252 0.000 1.374 18 I CB -0.794 37.381 38.000 0.291 0.000 1.057 18 I HN 0.257 nan 8.210 nan 0.000 0.413 19 K N 0.238 120.747 120.400 0.183 0.000 2.209 19 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 19 K C 2.025 178.654 176.600 0.049 0.000 1.048 19 K CA 0.691 57.047 56.287 0.115 0.000 0.940 19 K CB -0.069 32.524 32.500 0.155 0.000 0.729 19 K HN 0.250 nan 8.250 nan 0.000 0.451 20 L N 1.162 122.440 121.223 0.091 0.000 2.095 20 L HA -0.082 4.258 4.340 -0.000 0.000 0.204 20 L C 1.786 178.665 176.870 0.016 0.000 1.080 20 L CA 1.507 56.394 54.840 0.079 0.000 0.759 20 L CB -0.483 41.676 42.059 0.167 0.000 0.914 20 L HN 0.179 nan 8.230 nan 0.000 0.439 21 L N -0.045 121.188 121.223 0.017 0.000 2.109 21 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 21 L C 2.602 179.310 176.870 -0.271 0.000 1.086 21 L CA 1.320 56.123 54.840 -0.061 0.000 0.760 21 L CB -0.563 41.508 42.059 0.020 0.000 0.910 21 L HN 0.351 nan 8.230 nan 0.000 0.437 22 E N 0.816 120.722 120.200 -0.489 0.000 2.058 22 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 22 E C 2.375 178.682 176.600 -0.489 0.000 0.997 22 E CA 1.380 57.165 56.400 -1.025 0.000 0.801 22 E CB 0.072 29.332 29.700 -0.734 0.000 0.746 22 E HN 0.375 nan 8.360 nan 0.000 0.450 23 R N -0.108 120.245 120.500 -0.246 0.000 2.092 23 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 23 R C 2.427 178.657 176.300 -0.117 0.000 1.119 23 R CA 1.022 57.040 56.100 -0.136 0.000 0.970 23 R CB -0.257 30.006 30.300 -0.062 0.000 0.864 23 R HN 0.196 nan 8.270 nan 0.000 0.440 24 A N 1.456 124.204 122.820 -0.120 0.000 1.873 24 A HA -0.205 4.115 4.320 -0.000 0.000 0.215 24 A C 2.049 179.574 177.584 -0.098 0.000 1.186 24 A CA 1.534 53.510 52.037 -0.101 0.000 0.616 24 A CB -0.291 18.647 19.000 -0.104 0.000 0.823 24 A HN 0.065 nan 8.150 nan 0.000 0.442 25 K N 0.293 120.616 120.400 -0.128 0.000 2.097 25 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 25 K C 2.150 178.713 176.600 -0.063 0.000 1.049 25 K CA 2.029 58.265 56.287 -0.086 0.000 0.933 25 K CB -0.480 31.975 32.500 -0.074 0.000 0.717 25 K HN 0.606 nan 8.250 nan 0.000 0.442 26 Q N 0.056 119.796 119.800 -0.099 0.000 2.234 26 Q HA -0.136 4.204 4.340 -0.000 0.000 0.206 26 Q C 1.485 177.466 176.000 -0.033 0.000 0.980 26 Q CA 1.297 57.062 55.803 -0.064 0.000 0.869 26 Q CB -0.039 28.648 28.738 -0.086 0.000 0.912 26 Q HN 0.431 nan 8.270 nan 0.000 0.436 27 L N -0.381 120.821 121.223 -0.034 0.000 2.554 27 L HA 0.196 4.536 4.340 -0.000 0.000 0.226 27 L C 1.103 177.972 176.870 -0.002 0.000 1.137 27 L CA 0.331 55.160 54.840 -0.017 0.000 0.863 27 L CB 0.218 42.263 42.059 -0.023 0.000 0.985 27 L HN 0.216 nan 8.230 nan 0.000 0.451 28 G N -1.623 107.179 108.800 0.004 0.000 2.815 28 G HA2 0.193 4.153 3.960 -0.000 0.000 0.305 28 G HA3 0.193 4.153 3.960 -0.000 0.000 0.305 28 G C -0.762 174.163 174.900 0.041 0.000 1.277 28 G CA -0.266 44.849 45.100 0.025 0.000 0.795 28 G HN -0.131 nan 8.290 nan 0.000 0.528 29 D N -1.184 119.258 120.400 0.070 0.000 2.389 29 D HA 0.181 4.821 4.640 -0.000 0.000 0.206 29 D C -0.699 175.706 176.300 0.175 0.000 1.055 29 D CA 0.720 54.777 54.000 0.095 0.000 0.856 29 D CB 1.223 42.072 40.800 0.082 0.000 0.957 29 D HN 0.193 nan 8.370 nan 0.000 0.509 30 Y N 0.493 120.788 120.300 -0.008 0.000 2.519 30 Y HA 0.399 4.949 4.550 -0.000 0.000 0.336 30 Y C -2.050 173.831 175.900 -0.031 0.000 1.089 30 Y CA -1.258 56.834 58.100 -0.014 0.000 1.025 30 Y CB 1.681 40.135 38.460 -0.011 0.000 1.318 30 Y HN -0.232 nan 8.280 nan 0.000 0.452 31 L N 6.305 127.379 121.223 -0.249 0.000 2.349 31 L HA 0.803 5.143 4.340 -0.000 0.000 0.278 31 L C -1.849 174.855 176.870 -0.277 0.000 0.996 31 L CA -0.650 54.079 54.840 -0.185 0.000 0.825 31 L CB 1.647 43.611 42.059 -0.159 0.000 1.243 31 L HN 0.463 nan 8.230 nan 0.000 0.412 32 V N 5.709 125.528 119.914 -0.158 0.000 2.459 32 V HA 0.646 4.766 4.120 -0.000 0.000 0.295 32 V C -0.518 175.410 176.094 -0.277 0.000 1.029 32 V CA -0.568 61.611 62.300 -0.203 0.000 0.874 32 V CB 1.976 33.697 31.823 -0.170 0.000 0.985 32 V HN 0.554 nan 8.190 nan 0.000 0.438 33 V N 3.579 123.314 119.914 -0.299 0.000 2.604 33 V HA 0.779 4.899 4.120 -0.000 0.000 0.305 33 V C 0.111 176.017 176.094 -0.312 0.000 1.043 33 V CA -0.658 61.452 62.300 -0.317 0.000 0.888 33 V CB 1.931 33.560 31.823 -0.322 0.000 0.995 33 V HN 0.951 nan 8.190 nan 0.000 0.429 34 A N 5.763 128.356 122.820 -0.380 0.000 2.277 34 A HA 0.830 5.150 4.320 -0.000 0.000 0.318 34 A C -0.532 177.024 177.584 -0.046 0.000 1.339 34 A CA -0.420 51.450 52.037 -0.278 0.000 0.875 34 A CB 0.031 18.724 19.000 -0.511 0.000 1.158 34 A HN 0.782 nan 8.150 nan 0.000 0.514 35 I N 0.780 121.385 120.570 0.059 0.000 2.472 35 I HA 0.347 4.516 4.170 -0.000 0.000 0.290 35 I C 0.647 176.918 176.117 0.257 0.000 1.016 35 I CA -0.140 61.271 61.300 0.185 0.000 1.348 35 I CB 1.066 39.151 38.000 0.142 0.000 1.417 35 I HN 0.361 nan 8.210 nan 0.000 0.521 36 S N 3.449 119.300 115.700 0.251 0.000 2.516 36 S HA 0.218 4.688 4.470 -0.000 0.000 0.282 36 S C 0.594 175.367 174.600 0.289 0.000 1.286 36 S CA -0.617 57.747 58.200 0.272 0.000 1.066 36 S CB -0.138 63.228 63.200 0.276 0.000 0.884 36 S HN 0.872 nan 8.310 nan 0.000 0.491 37 T N 0.628 115.256 114.554 0.123 0.000 2.856 37 T HA 0.122 4.472 4.350 -0.000 0.000 0.306 37 T C 0.686 175.427 174.700 0.068 0.000 1.062 37 T CA -0.680 61.367 62.100 -0.088 0.000 1.083 37 T CB 0.436 69.114 68.868 -0.316 0.000 0.984 37 T HN 0.482 nan 8.240 nan 0.000 0.542 38 D N 0.963 121.397 120.400 0.058 0.000 2.218 38 D HA -0.092 4.548 4.640 -0.000 0.000 0.204 38 D C 1.818 178.134 176.300 0.027 0.000 0.976 38 D CA 1.202 55.238 54.000 0.060 0.000 0.853 38 D CB 0.025 40.858 40.800 0.054 0.000 0.939 38 D HN 0.686 nan 8.370 nan 0.000 0.481 39 E N 0.299 120.505 120.200 0.010 0.000 2.031 39 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 39 E C 1.723 178.352 176.600 0.049 0.000 0.994 39 E CA 0.470 56.881 56.400 0.018 0.000 0.800 39 E CB -0.429 29.274 29.700 0.004 0.000 0.752 39 E HN 0.226 nan 8.360 nan 0.000 0.447 40 F N 1.421 121.315 119.950 -0.093 0.000 2.293 40 F HA -0.068 4.460 4.527 0.000 0.000 0.300 40 F C 1.750 177.487 175.800 -0.105 0.000 1.086 40 F CA 1.155 59.073 58.000 -0.136 0.000 1.375 40 F CB -0.232 38.646 39.000 -0.203 0.000 1.045 40 F HN 0.019 nan 8.300 nan 0.000 0.516 41 N N 0.048 118.683 118.700 -0.108 0.000 2.166 41 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 41 N C 1.983 177.403 175.510 -0.151 0.000 1.019 41 N CA 0.618 53.582 53.050 -0.143 0.000 0.856 41 N CB -0.123 38.360 38.487 -0.006 0.000 0.993 41 N HN 0.234 nan 8.380 nan 0.000 0.426 42 L N 1.674 122.841 121.223 -0.093 0.000 2.131 42 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 42 L C 1.677 178.505 176.870 -0.071 0.000 1.092 42 L CA 1.634 56.442 54.840 -0.053 0.000 0.759 42 L CB -0.811 41.238 42.059 -0.017 0.000 0.903 42 L HN 0.320 nan 8.230 nan 0.000 0.435 43 Q N -0.797 118.908 119.800 -0.158 0.000 2.436 43 Q HA -0.133 4.207 4.340 -0.000 0.000 0.209 43 Q C 1.144 177.106 176.000 -0.063 0.000 0.965 43 Q CA 0.745 56.486 55.803 -0.104 0.000 0.910 43 Q CB 0.158 28.805 28.738 -0.151 0.000 0.980 43 Q HN 0.442 nan 8.270 nan 0.000 0.491 44 K N 0.173 120.474 120.400 -0.164 0.000 2.397 44 K HA 0.070 4.390 4.320 -0.000 0.000 0.202 44 K C -0.361 176.258 176.600 0.030 0.000 1.022 44 K CA -0.059 56.225 56.287 -0.005 0.000 1.141 44 K CB 0.756 33.213 32.500 -0.072 0.000 0.857 44 K HN -0.065 nan 8.250 nan 0.000 0.514 45 Q N 0.549 120.353 119.800 0.008 0.000 2.487 45 Q HA -0.181 4.159 4.340 -0.000 0.000 0.279 45 Q C -1.156 174.854 176.000 0.016 0.000 1.228 45 Q CA 1.199 57.012 55.803 0.017 0.000 0.873 45 Q CB -1.450 27.305 28.738 0.029 0.000 1.260 45 Q HN 0.275 nan 8.270 nan 0.000 0.471 46 K N -0.092 120.311 120.400 0.005 0.000 2.444 46 K HA 0.666 4.986 4.320 -0.000 0.000 0.252 46 K C -0.526 176.085 176.600 0.019 0.000 0.993 46 K CA -1.190 55.108 56.287 0.018 0.000 0.847 46 K CB 1.861 34.377 32.500 0.027 0.000 1.340 46 K HN -0.186 nan 8.250 nan 0.000 0.446 47 K N 1.871 122.292 120.400 0.035 0.000 2.705 47 K HA 0.339 4.659 4.320 -0.000 0.000 0.238 47 K C -1.196 175.440 176.600 0.059 0.000 0.996 47 K CA -0.300 56.011 56.287 0.040 0.000 1.007 47 K CB 1.426 33.949 32.500 0.037 0.000 1.206 47 K HN 0.856 nan 8.250 nan 0.000 0.488 48 A N 3.010 125.868 122.820 0.063 0.000 2.466 48 A HA 0.014 4.334 4.320 -0.000 0.000 0.238 48 A C 0.652 178.282 177.584 0.077 0.000 1.074 48 A CA 0.058 52.145 52.037 0.084 0.000 0.774 48 A CB 0.062 19.119 19.000 0.096 0.000 1.015 48 A HN 0.758 nan 8.150 nan 0.000 0.498 49 Y N 0.914 121.210 120.300 -0.007 0.000 2.314 49 Y HA -0.028 4.522 4.550 -0.000 0.000 0.293 49 Y C 0.991 176.921 175.900 0.050 0.000 1.129 49 Y CA 1.741 59.817 58.100 -0.040 0.000 1.201 49 Y CB -0.208 38.150 38.460 -0.171 0.000 0.999 49 Y HN 0.742 nan 8.280 nan 0.000 0.541 50 H N -0.501 118.564 119.070 -0.007 0.000 2.472 50 H HA 0.356 4.912 4.556 -0.000 0.000 0.338 50 H C 0.337 175.678 175.328 0.021 0.000 1.133 50 H CA -0.615 55.432 56.048 -0.002 0.000 1.216 50 H CB 1.167 30.998 29.762 0.115 0.000 1.497 50 H HN 0.103 nan 8.280 nan 0.000 0.500 51 S N 1.898 117.686 115.700 0.147 0.000 2.589 51 S HA -0.119 4.351 4.470 -0.000 0.000 0.265 51 S C 1.298 175.943 174.600 0.074 0.000 1.342 51 S CA -0.465 57.764 58.200 0.049 0.000 1.005 51 S CB 0.580 63.717 63.200 -0.105 0.000 0.909 51 S HN 0.730 nan 8.310 nan 0.000 0.555 52 Y N 1.635 121.923 120.300 -0.019 0.000 2.040 52 Y HA -0.208 4.342 4.550 -0.000 0.000 0.275 52 Y C 2.334 178.223 175.900 -0.017 0.000 1.171 52 Y CA 2.540 60.638 58.100 -0.003 0.000 1.123 52 Y CB -0.513 37.939 38.460 -0.013 0.000 0.963 52 Y HN 0.770 nan 8.280 nan 0.000 0.493 53 E N -0.479 119.604 120.200 -0.194 0.000 2.110 53 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 53 E C 2.096 178.592 176.600 -0.174 0.000 0.988 53 E CA 1.901 58.136 56.400 -0.275 0.000 0.804 53 E CB -0.610 29.011 29.700 -0.132 0.000 0.745 53 E HN 0.778 nan 8.360 nan 0.000 0.458 54 H N -0.025 118.960 119.070 -0.141 0.000 2.363 54 H HA 0.087 4.643 4.556 -0.000 0.000 0.301 54 H C 2.332 177.569 175.328 -0.151 0.000 1.074 54 H CA 0.624 56.581 56.048 -0.151 0.000 1.354 54 H CB 0.211 29.872 29.762 -0.167 0.000 1.397 54 H HN -0.020 nan 8.280 nan 0.000 0.516 55 R N 0.778 121.290 120.500 0.021 0.000 2.115 55 R HA -0.108 4.232 4.340 -0.000 0.000 0.230 55 R C 2.261 178.502 176.300 -0.099 0.000 1.111 55 R CA 1.044 57.155 56.100 0.017 0.000 0.976 55 R CB 0.014 30.356 30.300 0.069 0.000 0.870 55 R HN 0.234 nan 8.270 nan 0.000 0.445 56 K N 0.711 120.969 120.400 -0.236 0.000 2.062 56 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 56 K C 2.031 178.521 176.600 -0.184 0.000 1.051 56 K CA 0.736 56.851 56.287 -0.287 0.000 0.941 56 K CB -0.011 32.182 32.500 -0.511 0.000 0.719 56 K HN 0.059 nan 8.250 nan 0.000 0.440 57 L N 1.705 122.846 121.223 -0.137 0.000 2.046 57 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 57 L C 2.017 178.831 176.870 -0.093 0.000 1.077 57 L CA 1.671 56.454 54.840 -0.094 0.000 0.747 57 L CB -0.617 41.411 42.059 -0.053 0.000 0.896 57 L HN 0.334 nan 8.230 nan 0.000 0.432 58 I N -0.736 119.782 120.570 -0.086 0.000 2.142 58 I HA -0.362 3.808 4.170 -0.000 0.000 0.240 58 I C 2.617 178.677 176.117 -0.094 0.000 1.078 58 I CA 0.977 62.234 61.300 -0.072 0.000 1.343 58 I CB -0.290 37.690 38.000 -0.033 0.000 1.046 58 I HN 0.254 nan 8.210 nan 0.000 0.405 59 L N 0.832 121.978 121.223 -0.129 0.000 2.013 59 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 59 L C 2.417 179.174 176.870 -0.188 0.000 1.073 59 L CA 1.856 56.575 54.840 -0.202 0.000 0.753 59 L CB -0.443 41.444 42.059 -0.287 0.000 0.890 59 L HN 0.330 nan 8.230 nan 0.000 0.432 60 E N -1.080 119.022 120.200 -0.164 0.000 2.393 60 E HA -0.232 4.118 4.350 -0.000 0.000 0.201 60 E C 1.729 178.252 176.600 -0.127 0.000 1.025 60 E CA 1.520 57.832 56.400 -0.146 0.000 0.856 60 E CB -0.050 29.576 29.700 -0.123 0.000 0.771 60 E HN 0.660 nan 8.360 nan 0.000 0.526 61 T N -1.461 113.022 114.554 -0.117 0.000 3.057 61 T HA 0.060 4.410 4.350 -0.000 0.000 0.254 61 T C 0.910 175.537 174.700 -0.122 0.000 1.094 61 T CA -0.296 61.741 62.100 -0.105 0.000 1.088 61 T CB 0.121 68.939 68.868 -0.082 0.000 0.934 61 T HN -0.124 nan 8.240 nan 0.000 0.497 62 I N 2.982 123.470 120.570 -0.136 0.000 2.587 62 I HA 0.208 4.378 4.170 -0.000 0.000 0.284 62 I C 1.731 177.723 176.117 -0.208 0.000 1.134 62 I CA 0.028 61.233 61.300 -0.160 0.000 1.410 62 I CB 0.377 38.301 38.000 -0.125 0.000 1.392 62 I HN 0.295 nan 8.210 nan 0.000 0.545 63 R N 4.673 124.992 120.500 -0.302 0.000 2.133 63 R HA -0.221 4.119 4.340 -0.000 0.000 0.247 63 R C 1.581 177.714 176.300 -0.278 0.000 1.151 63 R CA 2.078 57.981 56.100 -0.328 0.000 0.971 63 R CB -0.111 29.928 30.300 -0.435 0.000 0.866 63 R HN 0.625 nan 8.270 nan 0.000 0.447 64 Y N -0.605 119.635 120.300 -0.100 0.000 2.352 64 Y HA -0.060 4.490 4.550 -0.000 0.000 0.292 64 Y C 0.803 176.597 175.900 -0.177 0.000 1.136 64 Y CA -0.256 57.774 58.100 -0.116 0.000 1.227 64 Y CB 0.261 38.665 38.460 -0.094 0.000 0.991 64 Y HN -0.170 nan 8.280 nan 0.000 0.545 65 V N 1.523 121.389 119.914 -0.080 0.000 2.432 65 V HA -0.016 4.104 4.120 -0.000 0.000 0.271 65 V C -0.228 175.718 176.094 -0.247 0.000 1.046 65 V CA -0.199 61.989 62.300 -0.187 0.000 0.945 65 V CB 1.285 32.980 31.823 -0.214 0.000 0.992 65 V HN 0.239 nan 8.190 nan 0.000 0.471 66 D N 2.502 122.670 120.400 -0.387 0.000 2.216 66 D HA 0.071 4.711 4.640 -0.000 0.000 0.208 66 D C 0.596 176.700 176.300 -0.327 0.000 0.960 66 D CA 0.812 54.515 54.000 -0.495 0.000 0.861 66 D CB 0.421 40.482 40.800 -1.233 0.000 0.985 66 D HN 0.879 nan 8.370 nan 0.000 0.493 67 E N -1.175 118.851 120.200 -0.290 0.000 2.401 67 E HA 0.501 4.851 4.350 -0.000 0.000 0.280 67 E C -1.702 174.796 176.600 -0.170 0.000 1.039 67 E CA -0.938 55.370 56.400 -0.155 0.000 0.814 67 E CB 1.719 31.398 29.700 -0.035 0.000 1.275 67 E HN -0.235 nan 8.360 nan 0.000 0.448 68 V N 2.230 122.063 119.914 -0.135 0.000 2.656 68 V HA 0.601 4.720 4.120 -0.000 0.000 0.307 68 V C -0.050 175.988 176.094 -0.093 0.000 1.051 68 V CA -0.595 61.618 62.300 -0.147 0.000 0.893 68 V CB 1.246 32.975 31.823 -0.157 0.000 0.999 68 V HN 0.741 nan 8.190 nan 0.000 0.426 69 I N 2.271 122.779 120.570 -0.103 0.000 3.108 69 I HA 0.838 5.008 4.170 -0.000 0.000 0.312 69 I C -2.898 173.229 176.117 0.016 0.000 1.095 69 I CA -2.937 58.340 61.300 -0.039 0.000 1.000 69 I CB 2.685 40.634 38.000 -0.084 0.000 1.229 69 I HN 0.364 nan 8.210 nan 0.000 0.454 70 P HA 0.258 nan 4.420 nan 0.000 0.282 70 P C -1.431 175.865 177.300 -0.008 0.000 1.249 70 P CA -0.200 62.954 63.100 0.090 0.000 0.806 70 P CB 0.773 32.478 31.700 0.008 0.000 0.984 71 E N 2.096 122.287 120.200 -0.015 0.000 2.101 71 E HA 0.148 4.497 4.350 -0.000 0.000 0.260 71 E C 0.033 176.454 176.600 -0.300 0.000 0.897 71 E CA -0.386 55.941 56.400 -0.123 0.000 0.744 71 E CB 0.410 30.098 29.700 -0.021 0.000 1.140 71 E HN 0.271 nan 8.360 nan 0.000 0.419 72 K N 2.656 122.841 120.400 -0.357 0.000 2.334 72 K HA 0.103 4.423 4.320 -0.000 0.000 0.195 72 K C -0.065 176.234 176.600 -0.501 0.000 1.045 72 K CA 0.309 56.404 56.287 -0.320 0.000 1.004 72 K CB 0.193 32.584 32.500 -0.181 0.000 0.837 72 K HN 0.473 nan 8.250 nan 0.000 0.510 73 N N -2.323 115.899 118.700 -0.798 0.000 3.046 73 N HA 0.088 4.828 4.740 -0.000 0.000 0.243 73 N C -0.489 174.613 175.510 -0.679 0.000 1.452 73 N CA -0.922 51.697 53.050 -0.718 0.000 0.882 73 N CB -0.184 38.212 38.487 -0.152 0.000 1.425 73 N HN -0.129 nan 8.380 nan 0.000 0.517 74 W N 0.066 121.305 121.300 -0.101 0.000 2.388 74 W HA -0.040 4.620 4.660 -0.000 0.000 0.294 74 W C 1.961 178.479 176.519 -0.001 0.000 1.212 74 W CA 1.117 58.482 57.345 0.033 0.000 1.271 74 W CB -0.032 29.553 29.460 0.209 0.000 1.126 74 W HN 0.702 nan 8.180 nan 0.000 0.535 75 E N 1.718 122.048 120.200 0.216 0.000 2.409 75 E HA -0.251 4.099 4.350 -0.000 0.000 0.198 75 E C 1.667 178.316 176.600 0.081 0.000 1.024 75 E CA 1.440 57.919 56.400 0.132 0.000 0.861 75 E CB -0.943 28.814 29.700 0.096 0.000 0.788 75 E HN 0.633 nan 8.360 nan 0.000 0.521 76 Q N 1.463 121.281 119.800 0.029 0.000 2.436 76 Q HA -0.026 4.314 4.340 -0.000 0.000 0.209 76 Q C 1.632 177.678 176.000 0.077 0.000 0.965 76 Q CA 0.511 56.335 55.803 0.035 0.000 0.910 76 Q CB -0.125 28.613 28.738 -0.001 0.000 0.980 76 Q HN 0.148 nan 8.270 nan 0.000 0.491 77 K N 1.446 121.879 120.400 0.054 0.000 2.020 77 K HA -0.153 4.167 4.320 -0.000 0.000 0.212 77 K C 2.038 178.690 176.600 0.087 0.000 1.050 77 K CA 1.861 58.175 56.287 0.046 0.000 0.929 77 K CB -0.062 32.360 32.500 -0.130 0.000 0.714 77 K HN 0.223 nan 8.250 nan 0.000 0.443 78 K N 0.654 121.114 120.400 0.101 0.000 2.032 78 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 78 K C 2.336 178.984 176.600 0.080 0.000 1.048 78 K CA 1.556 57.896 56.287 0.089 0.000 0.927 78 K CB -0.099 32.468 32.500 0.112 0.000 0.712 78 K HN 0.041 nan 8.250 nan 0.000 0.441 79 Q N 1.425 121.274 119.800 0.081 0.000 2.084 79 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 79 Q C 1.379 177.438 176.000 0.097 0.000 0.978 79 Q CA 1.760 57.605 55.803 0.069 0.000 0.844 79 Q CB -0.164 28.608 28.738 0.056 0.000 0.898 79 Q HN 0.220 nan 8.270 nan 0.000 0.426 80 D N -0.177 120.312 120.400 0.150 0.000 2.104 80 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 80 D C 1.859 178.301 176.300 0.237 0.000 0.994 80 D CA 1.381 55.530 54.000 0.248 0.000 0.830 80 D CB -0.257 40.700 40.800 0.263 0.000 0.959 80 D HN 0.367 nan 8.370 nan 0.000 0.452 81 I N 0.633 121.302 120.570 0.165 0.000 2.335 81 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 81 I C 2.328 178.498 176.117 0.089 0.000 1.129 81 I CA 0.734 62.110 61.300 0.127 0.000 1.402 81 I CB -0.121 37.928 38.000 0.081 0.000 1.069 81 I HN -0.002 nan 8.210 nan 0.000 0.424 82 I N 0.253 120.861 120.570 0.065 0.000 2.235 82 I HA -0.219 3.951 4.170 -0.000 0.000 0.241 82 I C 2.067 178.180 176.117 -0.008 0.000 1.085 82 I CA 1.123 62.439 61.300 0.026 0.000 1.378 82 I CB -0.487 37.525 38.000 0.018 0.000 1.076 82 I HN 0.163 nan 8.210 nan 0.000 0.415 83 D N 0.219 120.599 120.400 -0.032 0.000 2.149 83 D HA -0.186 4.454 4.640 -0.000 0.000 0.198 83 D C 1.798 177.921 176.300 -0.296 0.000 0.990 83 D CA 1.445 55.343 54.000 -0.170 0.000 0.839 83 D CB -0.354 40.309 40.800 -0.229 0.000 0.948 83 D HN 0.452 nan 8.370 nan 0.000 0.460 84 H N 0.397 119.469 119.070 0.003 0.000 2.529 84 H HA 0.116 4.672 4.556 -0.000 0.000 0.277 84 H C 0.135 175.451 175.328 -0.019 0.000 1.004 84 H CA -0.055 55.989 56.048 -0.007 0.000 1.167 84 H CB 0.149 29.917 29.762 0.010 0.000 1.445 84 H HN 0.063 nan 8.280 nan 0.000 0.554 85 N N 1.076 119.803 118.700 0.045 0.000 2.727 85 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 85 N C -0.252 175.283 175.510 0.042 0.000 1.048 85 N CA 0.390 53.453 53.050 0.021 0.000 0.714 85 N CB -1.189 37.286 38.487 -0.019 0.000 0.959 85 N HN 0.305 nan 8.380 nan 0.000 0.544 86 I N 0.879 121.495 120.570 0.076 0.000 2.588 86 I HA 0.011 4.181 4.170 -0.000 0.000 0.283 86 I C 1.555 177.707 176.117 0.058 0.000 1.119 86 I CA 0.362 61.709 61.300 0.079 0.000 1.419 86 I CB 0.616 38.682 38.000 0.109 0.000 1.394 86 I HN 0.107 nan 8.210 nan 0.000 0.562 87 D N 4.185 124.616 120.400 0.051 0.000 2.455 87 D HA 0.123 4.763 4.640 -0.000 0.000 0.228 87 D C -0.043 176.284 176.300 0.046 0.000 1.070 87 D CA 0.776 54.800 54.000 0.040 0.000 0.881 87 D CB 1.420 42.236 40.800 0.028 0.000 1.087 87 D HN 0.215 nan 8.370 nan 0.000 0.498 88 V N 1.497 121.444 119.914 0.055 0.000 2.686 88 V HA 0.329 4.449 4.120 -0.000 0.000 0.306 88 V C -1.202 174.943 176.094 0.085 0.000 1.065 88 V CA -1.003 61.330 62.300 0.055 0.000 0.894 88 V CB 2.584 34.418 31.823 0.019 0.000 1.004 88 V HN -0.049 nan 8.190 nan 0.000 0.424 89 F N 5.377 125.284 119.950 -0.071 0.000 2.444 89 F HA 0.834 5.361 4.527 -0.000 0.000 0.342 89 F C -0.658 175.063 175.800 -0.131 0.000 1.121 89 F CA -0.419 57.526 58.000 -0.092 0.000 0.997 89 F CB 1.538 40.464 39.000 -0.123 0.000 1.130 89 F HN 0.289 nan 8.300 nan 0.000 0.454 90 V N 7.138 126.635 119.914 -0.695 0.000 2.735 90 V HA 0.641 4.761 4.120 -0.000 0.000 0.310 90 V C -0.462 175.284 176.094 -0.581 0.000 1.061 90 V CA -0.784 61.219 62.300 -0.495 0.000 0.913 90 V CB 1.852 33.532 31.823 -0.239 0.000 1.005 90 V HN 0.757 nan 8.190 nan 0.000 0.428 91 M N 2.045 121.489 119.600 -0.261 0.000 2.520 91 M HA 0.497 4.977 4.480 -0.000 0.000 0.283 91 M C 0.252 176.697 176.300 0.241 0.000 1.237 91 M CA -0.315 54.986 55.300 0.001 0.000 0.885 91 M CB 1.965 34.678 32.600 0.188 0.000 1.727 91 M HN 0.819 nan 8.290 nan 0.000 0.468 92 G N 0.743 109.715 108.800 0.287 0.000 2.699 92 G HA2 0.196 4.156 3.960 -0.000 0.000 0.246 92 G HA3 0.196 4.156 3.960 -0.000 0.000 0.246 92 G C 0.452 175.573 174.900 0.367 0.000 1.219 92 G CA -0.121 45.150 45.100 0.285 0.000 0.866 92 G HN 0.851 nan 8.290 nan 0.000 0.572 93 D N -0.543 120.006 120.400 0.249 0.000 2.378 93 D HA -0.097 4.543 4.640 -0.000 0.000 0.227 93 D C 1.076 177.435 176.300 0.099 0.000 1.012 93 D CA 0.762 54.878 54.000 0.193 0.000 0.905 93 D CB 0.008 40.881 40.800 0.121 0.000 0.895 93 D HN 0.419 nan 8.370 nan 0.000 0.532 94 D N -1.062 119.402 120.400 0.107 0.000 2.349 94 D HA -0.109 4.531 4.640 -0.000 0.000 0.224 94 D C 0.482 176.619 176.300 -0.272 0.000 1.029 94 D CA -0.150 53.797 54.000 -0.088 0.000 0.879 94 D CB -0.814 39.914 40.800 -0.120 0.000 0.906 94 D HN 0.380 nan 8.370 nan 0.000 0.528 95 W N 0.728 122.098 121.300 0.117 0.000 2.846 95 W HA 0.251 4.911 4.660 0.000 0.000 0.391 95 W C 0.160 176.636 176.519 -0.072 0.000 1.011 95 W CA -0.754 56.677 57.345 0.144 0.000 1.832 95 W CB 0.292 30.036 29.460 0.472 0.000 1.151 95 W HN -0.238 nan 8.180 nan 0.000 0.582 96 E N 0.592 120.698 120.200 -0.156 0.000 2.820 96 E HA 0.176 4.526 4.350 -0.000 0.000 0.251 96 E C 1.543 177.761 176.600 -0.637 0.000 0.944 96 E CA 2.101 58.076 56.400 -0.708 0.000 0.955 96 E CB 0.100 29.589 29.700 -0.351 0.000 0.904 96 E HN 0.367 nan 8.360 nan 0.000 0.513 97 G N 5.080 113.298 108.800 -0.969 0.000 2.284 97 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.261 97 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.261 97 G C 1.142 176.006 174.900 -0.060 0.000 0.997 97 G CA 0.547 45.486 45.100 -0.268 0.000 0.621 97 G HN 0.536 nan 8.290 nan 0.000 0.534 98 K N -0.219 120.115 120.400 -0.109 0.000 2.280 98 K HA 0.058 4.378 4.320 -0.000 0.000 0.202 98 K C 1.081 177.435 176.600 -0.411 0.000 1.047 98 K CA 1.066 57.203 56.287 -0.250 0.000 0.942 98 K CB -0.271 32.059 32.500 -0.283 0.000 0.739 98 K HN 0.582 nan 8.250 nan 0.000 0.457 99 F N 0.279 120.422 119.950 0.322 0.000 2.881 99 F HA 0.182 4.709 4.527 -0.000 0.000 0.343 99 F C 0.742 176.407 175.800 -0.224 0.000 1.233 99 F CA -0.572 57.373 58.000 -0.093 0.000 1.262 99 F CB 0.570 39.407 39.000 -0.271 0.000 0.980 99 F HN -0.194 nan 8.300 nan 0.000 0.506 100 D N 0.558 121.048 120.400 0.150 0.000 2.348 100 D HA -0.129 4.511 4.640 -0.000 0.000 0.216 100 D C 2.051 178.383 176.300 0.053 0.000 0.970 100 D CA 0.954 55.028 54.000 0.123 0.000 0.889 100 D CB -0.150 40.748 40.800 0.164 0.000 0.912 100 D HN 0.459 nan 8.370 nan 0.000 0.524 101 F N -0.581 119.398 119.950 0.047 0.000 2.604 101 F HA 0.107 4.633 4.527 -0.000 0.000 0.298 101 F C 1.602 177.395 175.800 -0.011 0.000 1.131 101 F CA 0.287 58.295 58.000 0.015 0.000 1.457 101 F CB -0.666 38.339 39.000 0.008 0.000 1.095 101 F HN -0.141 nan 8.300 nan 0.000 0.574 102 L N 0.396 121.309 121.223 -0.518 0.000 2.591 102 L HA 0.098 4.438 4.340 -0.000 0.000 0.228 102 L C 2.037 178.797 176.870 -0.183 0.000 1.133 102 L CA 0.266 54.857 54.840 -0.415 0.000 0.880 102 L CB -0.532 41.088 42.059 -0.733 0.000 1.033 102 L HN 0.122 nan 8.230 nan 0.000 0.450 103 K N 0.717 121.058 120.400 -0.098 0.000 2.280 103 K HA -0.170 4.150 4.320 -0.000 0.000 0.202 103 K C 1.334 177.932 176.600 -0.003 0.000 1.047 103 K CA 1.442 57.712 56.287 -0.028 0.000 0.942 103 K CB -0.106 32.404 32.500 0.017 0.000 0.739 103 K HN 0.452 nan 8.250 nan 0.000 0.457 104 D N 0.032 120.437 120.400 0.008 0.000 2.355 104 D HA -0.125 4.514 4.640 -0.000 0.000 0.218 104 D C 1.372 177.680 176.300 0.012 0.000 1.004 104 D CA 0.758 54.769 54.000 0.020 0.000 0.880 104 D CB 0.117 40.938 40.800 0.035 0.000 0.911 104 D HN 0.256 nan 8.370 nan 0.000 0.528 105 Q N -0.682 119.116 119.800 -0.004 0.000 2.442 105 Q HA 0.205 4.544 4.340 -0.000 0.000 0.228 105 Q C 0.687 176.687 176.000 -0.000 0.000 0.902 105 Q CA 0.706 56.508 55.803 -0.002 0.000 0.933 105 Q CB 1.223 29.955 28.738 -0.011 0.000 1.071 105 Q HN 0.505 nan 8.270 nan 0.000 0.562 106 C N -2.182 117.112 119.300 -0.010 0.000 3.314 106 C HA 0.521 4.981 4.460 -0.000 0.000 0.344 106 C C -0.853 174.143 174.990 0.010 0.000 1.461 106 C CA -1.257 57.767 59.018 0.009 0.000 1.249 106 C CB 1.179 28.937 27.740 0.029 0.000 1.632 106 C HN 0.312 nan 8.230 nan 0.000 0.452 107 E N 0.492 120.708 120.200 0.026 0.000 2.316 107 E HA 0.546 4.896 4.350 -0.000 0.000 0.275 107 E C -1.020 175.601 176.600 0.036 0.000 1.029 107 E CA -0.245 56.170 56.400 0.025 0.000 0.871 107 E CB 0.979 30.694 29.700 0.024 0.000 1.022 107 E HN 0.547 nan 8.360 nan 0.000 0.418 108 V N 5.444 125.367 119.914 0.015 0.000 2.417 108 V HA 0.315 4.435 4.120 -0.000 0.000 0.291 108 V C -0.446 175.577 176.094 -0.119 0.000 1.024 108 V CA -0.699 61.595 62.300 -0.010 0.000 0.861 108 V CB 1.590 33.387 31.823 -0.043 0.000 0.985 108 V HN 0.488 nan 8.190 nan 0.000 0.436 109 V N 5.475 125.269 119.914 -0.201 0.000 2.588 109 V HA 0.504 4.624 4.120 -0.000 0.000 0.304 109 V C -1.253 174.653 176.094 -0.313 0.000 1.042 109 V CA -0.827 61.360 62.300 -0.189 0.000 0.877 109 V CB 1.883 33.665 31.823 -0.069 0.000 0.996 109 V HN 0.759 nan 8.190 nan 0.000 0.425 110 Y N 4.696 125.072 120.300 0.127 0.000 2.334 110 Y HA 0.646 5.196 4.550 -0.000 0.000 0.336 110 Y C -0.003 175.955 175.900 0.097 0.000 0.960 110 Y CA -0.599 57.584 58.100 0.138 0.000 1.164 110 Y CB 1.475 40.033 38.460 0.164 0.000 1.155 110 Y HN 0.415 nan 8.280 nan 0.000 0.478 111 L N 6.262 127.607 121.223 0.204 0.000 2.322 111 L HA 0.512 4.852 4.340 -0.000 0.000 0.279 111 L C -2.254 174.699 176.870 0.138 0.000 1.036 111 L CA -2.382 52.539 54.840 0.135 0.000 0.807 111 L CB 1.641 43.749 42.059 0.081 0.000 1.226 111 L HN 0.366 nan 8.230 nan 0.000 0.433 112 P HA 0.084 nan 4.420 nan 0.000 0.267 112 P C -0.613 176.735 177.300 0.081 0.000 1.205 112 P CA -0.100 63.053 63.100 0.087 0.000 0.765 112 P CB 0.588 32.328 31.700 0.067 0.000 0.828 113 R N 1.177 121.722 120.500 0.076 0.000 2.863 113 R HA 0.207 4.547 4.340 -0.000 0.000 0.273 113 R C 0.525 176.849 176.300 0.039 0.000 1.057 113 R CA 0.201 56.339 56.100 0.062 0.000 1.191 113 R CB -0.059 30.269 30.300 0.048 0.000 1.104 113 R HN 0.425 nan 8.270 nan 0.000 0.519 114 T N 2.436 116.997 114.554 0.012 0.000 2.771 114 T HA 0.115 4.465 4.350 -0.000 0.000 0.291 114 T C -0.203 174.480 174.700 -0.029 0.000 0.954 114 T CA -0.597 61.506 62.100 0.005 0.000 1.045 114 T CB 0.864 69.713 68.868 -0.032 0.000 0.917 114 T HN 0.298 nan 8.240 nan 0.000 0.484 115 E N 1.247 121.461 120.200 0.023 0.000 2.349 115 E HA 0.452 4.802 4.350 -0.000 0.000 0.265 115 E C 1.261 177.892 176.600 0.051 0.000 1.064 115 E CA 0.074 56.484 56.400 0.016 0.000 0.886 115 E CB 1.142 30.863 29.700 0.035 0.000 1.036 115 E HN 0.947 nan 8.360 nan 0.000 0.413 116 G N 0.789 109.606 108.800 0.028 0.000 2.157 116 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.239 116 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.239 116 G C -0.058 174.868 174.900 0.043 0.000 0.982 116 G CA 0.304 45.463 45.100 0.098 0.000 0.650 116 G HN 0.396 nan 8.290 nan 0.000 0.527 117 I N 0.017 120.443 120.570 -0.241 0.000 2.722 117 I HA 0.788 4.958 4.170 -0.000 0.000 0.292 117 I C -0.900 174.887 176.117 -0.550 0.000 1.267 117 I CA -0.532 60.408 61.300 -0.599 0.000 1.036 117 I CB 2.241 39.308 38.000 -1.555 0.000 1.281 117 I HN 0.542 nan 8.210 nan 0.000 0.423 118 S N 3.564 118.975 115.700 -0.481 0.000 2.566 118 S HA 0.433 4.903 4.470 -0.000 0.000 0.273 118 S C 0.419 174.925 174.600 -0.157 0.000 1.157 118 S CA -0.051 57.985 58.200 -0.274 0.000 0.938 118 S CB 1.453 64.571 63.200 -0.136 0.000 1.087 118 S HN 0.743 nan 8.310 nan 0.000 0.474 119 T N 3.271 117.844 114.554 0.032 0.000 2.867 119 T HA -0.062 4.288 4.350 -0.000 0.000 0.268 119 T C 1.769 176.499 174.700 0.050 0.000 1.057 119 T CA 2.141 64.315 62.100 0.123 0.000 1.136 119 T CB -0.359 68.639 68.868 0.217 0.000 0.874 119 T HN 0.749 nan 8.240 nan 0.000 0.466 120 T N 1.511 116.083 114.554 0.029 0.000 2.821 120 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 120 T C 2.009 176.706 174.700 -0.005 0.000 1.046 120 T CA 1.204 63.313 62.100 0.016 0.000 1.139 120 T CB -0.139 68.735 68.868 0.009 0.000 0.871 120 T HN 0.248 nan 8.240 nan 0.000 0.454 121 K N 1.359 121.744 120.400 -0.026 0.000 2.026 121 K HA 0.045 4.365 4.320 -0.000 0.000 0.208 121 K C 2.051 178.633 176.600 -0.030 0.000 1.048 121 K CA 1.156 57.422 56.287 -0.035 0.000 0.929 121 K CB -0.670 31.795 32.500 -0.058 0.000 0.713 121 K HN 0.324 nan 8.250 nan 0.000 0.439 122 I N 0.970 121.520 120.570 -0.034 0.000 2.113 122 I HA -0.394 3.776 4.170 -0.000 0.000 0.242 122 I C 2.217 178.310 176.117 -0.039 0.000 1.064 122 I CA 1.462 62.745 61.300 -0.029 0.000 1.320 122 I CB -0.416 37.577 38.000 -0.011 0.000 1.028 122 I HN 0.168 nan 8.210 nan 0.000 0.406 123 K N 0.619 121.001 120.400 -0.030 0.000 2.009 123 K HA -0.254 4.066 4.320 -0.000 0.000 0.210 123 K C 1.990 178.575 176.600 -0.026 0.000 1.049 123 K CA 1.654 57.921 56.287 -0.034 0.000 0.929 123 K CB -0.560 31.941 32.500 0.002 0.000 0.714 123 K HN 0.439 nan 8.250 nan 0.000 0.440 124 E N 1.079 121.270 120.200 -0.015 0.000 2.118 124 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 124 E C 0.984 177.575 176.600 -0.016 0.000 0.992 124 E CA 0.748 57.141 56.400 -0.011 0.000 0.804 124 E CB 0.197 29.891 29.700 -0.009 0.000 0.741 124 E HN 0.169 nan 8.360 nan 0.000 0.458 125 E N 0.435 120.622 120.200 -0.021 0.000 2.495 125 E HA -0.083 4.267 4.350 -0.000 0.000 0.204 125 E C 0.226 176.810 176.600 -0.026 0.000 1.163 125 E CA 0.477 56.865 56.400 -0.021 0.000 0.922 125 E CB -0.011 29.677 29.700 -0.020 0.000 0.918 125 E HN 0.269 nan 8.360 nan 0.000 0.537 126 I N 0.000 120.553 120.570 -0.029 0.000 2.984 126 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 126 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 126 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 126 I HN 0.000 nan 8.210 nan 0.000 0.494