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_C DATA FIRST_RESID 3 DATA SEQUENCE QAYDNNNIFA KLIRNEIPSV RVYEDDDVIA FMDIMPQAPG HTLVIPKKGS DATA SEQUENCE RNLLDADTET LFPVIKAVQK IAKAVKKAFQ ADGITVMQFN EAASQQTVYH DATA SEQUENCE LHFHIIPRME GIELTPXXNI 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 0.000 175.973 176.000 -0.045 0.000 1.003 3 Q CA 0.000 55.761 55.803 -0.069 0.000 1.022 3 Q CB 0.000 28.657 28.738 -0.136 0.000 1.108 4 A N 1.890 124.696 122.820 -0.024 0.000 2.464 4 A HA 0.697 4.996 4.320 -0.036 0.000 0.268 4 A C -1.762 175.860 177.584 0.063 0.000 1.244 4 A CA -0.553 51.506 52.037 0.036 0.000 0.871 4 A CB 0.474 19.504 19.000 0.051 0.000 1.400 4 A HN 0.734 nan 8.150 nan 0.000 0.455 5 Y N 0.802 121.106 120.300 0.007 0.000 2.511 5 Y HA 0.329 4.857 4.550 -0.036 0.000 0.332 5 Y C -0.228 175.694 175.900 0.036 0.000 1.177 5 Y CA 0.688 58.809 58.100 0.035 0.000 1.422 5 Y CB 0.513 38.997 38.460 0.039 0.000 1.271 5 Y HN 0.612 nan 8.280 nan 0.000 0.550 6 D N 4.788 124.817 120.400 -0.618 0.000 2.414 6 D HA 0.157 4.776 4.640 -0.036 0.000 0.232 6 D C 0.126 176.115 176.300 -0.520 0.000 1.070 6 D CA -0.400 53.363 54.000 -0.396 0.000 0.839 6 D CB 0.565 41.217 40.800 -0.247 0.000 1.079 6 D HN 0.608 nan 8.370 nan 0.000 0.521 7 N N 2.959 121.558 118.700 -0.169 0.000 2.588 7 N HA -0.122 4.596 4.740 -0.036 0.000 0.190 7 N C 0.421 175.913 175.510 -0.030 0.000 1.094 7 N CA 0.455 53.509 53.050 0.007 0.000 0.921 7 N CB 0.162 38.702 38.487 0.089 0.000 0.959 7 N HN 0.418 nan 8.380 nan 0.000 0.448 8 N N 0.691 119.337 118.700 -0.090 0.000 2.205 8 N HA -0.005 4.713 4.740 -0.036 0.000 0.201 8 N C -0.432 175.028 175.510 -0.083 0.000 1.128 8 N CA -0.193 52.818 53.050 -0.065 0.000 0.867 8 N CB 0.076 38.531 38.487 -0.054 0.000 0.996 8 N HN 0.443 nan 8.380 nan 0.000 0.503 9 N N 0.311 118.935 118.700 -0.126 0.000 2.344 9 N HA -0.057 4.662 4.740 -0.036 0.000 0.236 9 N C 1.307 176.756 175.510 -0.102 0.000 1.279 9 N CA -0.130 52.850 53.050 -0.117 0.000 0.882 9 N CB 0.846 39.260 38.487 -0.121 0.000 1.110 9 N HN 0.014 nan 8.380 nan 0.000 0.436 10 I N -0.093 120.380 120.570 -0.162 0.000 2.264 10 I HA -0.247 3.901 4.170 -0.036 0.000 0.248 10 I C 0.867 176.968 176.117 -0.027 0.000 1.111 10 I CA 1.425 62.639 61.300 -0.142 0.000 1.382 10 I CB -0.103 37.772 38.000 -0.209 0.000 1.060 10 I HN 0.517 nan 8.210 nan 0.000 0.418 11 F N 1.016 120.869 119.950 -0.161 0.000 2.293 11 F HA 0.060 4.567 4.527 -0.033 0.000 0.297 11 F C 2.610 178.199 175.800 -0.352 0.000 1.089 11 F CA 0.596 58.416 58.000 -0.301 0.000 1.377 11 F CB -1.655 37.151 39.000 -0.324 0.000 1.051 11 F HN 0.110 nan 8.300 nan 0.000 0.511 12 A N 0.307 123.109 122.820 -0.029 0.000 1.908 12 A HA -0.218 4.080 4.320 -0.036 0.000 0.218 12 A C 2.322 179.904 177.584 -0.003 0.000 1.181 12 A CA 1.683 53.743 52.037 0.039 0.000 0.627 12 A CB -0.631 18.452 19.000 0.138 0.000 0.818 12 A HN 0.305 nan 8.150 nan 0.000 0.445 13 K N -0.792 119.594 120.400 -0.023 0.000 2.097 13 K HA -0.024 4.274 4.320 -0.036 0.000 0.205 13 K C 2.007 178.568 176.600 -0.065 0.000 1.050 13 K CA 1.205 57.471 56.287 -0.036 0.000 0.938 13 K CB -0.368 32.109 32.500 -0.038 0.000 0.718 13 K HN 0.514 nan 8.250 nan 0.000 0.442 14 L N 1.486 122.652 121.223 -0.095 0.000 2.012 14 L HA -0.212 4.106 4.340 -0.036 0.000 0.210 14 L C 2.164 178.925 176.870 -0.181 0.000 1.073 14 L CA 1.387 56.117 54.840 -0.184 0.000 0.748 14 L CB -0.209 41.648 42.059 -0.336 0.000 0.891 14 L HN 0.125 nan 8.230 nan 0.000 0.431 15 I N -0.251 120.222 120.570 -0.161 0.000 2.194 15 I HA -0.343 3.805 4.170 -0.036 0.000 0.246 15 I C 2.110 178.188 176.117 -0.064 0.000 1.093 15 I CA 1.470 62.705 61.300 -0.108 0.000 1.355 15 I CB -0.311 37.652 38.000 -0.061 0.000 1.046 15 I HN 0.236 nan 8.210 nan 0.000 0.413 16 R N 1.056 121.528 120.500 -0.046 0.000 2.335 16 R HA 0.080 4.399 4.340 -0.036 0.000 0.223 16 R C 0.054 176.332 176.300 -0.037 0.000 0.940 16 R CA 0.018 56.101 56.100 -0.028 0.000 1.086 16 R CB -0.213 30.081 30.300 -0.010 0.000 1.073 16 R HN 0.354 nan 8.270 nan 0.000 0.504 17 N N 1.362 120.026 118.700 -0.059 0.000 2.725 17 N HA -0.199 4.519 4.740 -0.036 0.000 0.249 17 N C -0.184 175.299 175.510 -0.046 0.000 1.103 17 N CA 1.081 54.096 53.050 -0.058 0.000 0.707 17 N CB -0.834 37.627 38.487 -0.044 0.000 1.043 17 N HN 0.543 nan 8.380 nan 0.000 0.553 18 E N -0.245 119.927 120.200 -0.047 0.000 2.474 18 E HA 0.117 4.446 4.350 -0.036 0.000 0.194 18 E C 0.975 177.551 176.600 -0.039 0.000 1.041 18 E CA 0.413 56.791 56.400 -0.036 0.000 0.874 18 E CB 0.331 30.013 29.700 -0.030 0.000 0.914 18 E HN 0.643 nan 8.360 nan 0.000 0.498 19 I N -2.629 117.910 120.570 -0.052 0.000 2.969 19 I HA 0.512 4.661 4.170 -0.036 0.000 0.307 19 I C -2.766 173.314 176.117 -0.063 0.000 1.149 19 I CA -2.962 58.308 61.300 -0.051 0.000 1.008 19 I CB 1.874 39.844 38.000 -0.049 0.000 1.232 19 I HN -0.313 nan 8.210 nan 0.000 0.435 20 P HA 0.314 nan 4.420 nan 0.000 0.274 20 P C -0.888 176.369 177.300 -0.071 0.000 1.237 20 P CA -0.162 62.909 63.100 -0.048 0.000 0.793 20 P CB 1.303 32.989 31.700 -0.024 0.000 0.977 21 S N -0.349 115.306 115.700 -0.075 0.000 2.556 21 S HA 0.483 4.931 4.470 -0.036 0.000 0.271 21 S C -0.927 173.662 174.600 -0.017 0.000 1.135 21 S CA -0.795 57.351 58.200 -0.089 0.000 0.858 21 S CB 1.152 64.201 63.200 -0.251 0.000 1.114 21 S HN 0.145 nan 8.310 nan 0.000 0.468 22 V N 2.378 122.320 119.914 0.047 0.000 2.313 22 V HA 0.491 4.589 4.120 -0.036 0.000 0.278 22 V C -0.019 176.144 176.094 0.116 0.000 1.017 22 V CA -0.537 61.806 62.300 0.072 0.000 0.823 22 V CB 0.475 32.346 31.823 0.079 0.000 1.010 22 V HN 0.821 nan 8.190 nan 0.000 0.443 23 R N 3.018 123.570 120.500 0.086 0.000 2.407 23 R HA 0.543 4.862 4.340 -0.036 0.000 0.303 23 R C 0.505 176.868 176.300 0.105 0.000 0.981 23 R CA -0.642 55.519 56.100 0.102 0.000 0.905 23 R CB 2.162 32.490 30.300 0.046 0.000 1.099 23 R HN 0.446 nan 8.270 nan 0.000 0.459 24 V N 2.115 122.104 119.914 0.124 0.000 2.331 24 V HA -0.029 4.070 4.120 -0.036 0.000 0.242 24 V C 0.160 176.412 176.094 0.263 0.000 1.034 24 V CA 1.179 63.586 62.300 0.178 0.000 1.027 24 V CB -0.412 31.537 31.823 0.209 0.000 0.667 24 V HN 0.823 nan 8.190 nan 0.000 0.457 25 Y N -0.617 119.712 120.300 0.049 0.000 2.750 25 Y HA 0.709 5.240 4.550 -0.031 0.000 0.335 25 Y C -1.097 174.829 175.900 0.043 0.000 1.252 25 Y CA -1.432 56.690 58.100 0.038 0.000 1.064 25 Y CB 1.099 39.576 38.460 0.027 0.000 1.321 25 Y HN 0.250 nan 8.280 nan 0.000 0.451 26 E N 0.663 120.785 120.200 -0.130 0.000 2.412 26 E HA 0.591 4.920 4.350 -0.036 0.000 0.279 26 E C -2.050 174.555 176.600 0.007 0.000 0.984 26 E CA -0.831 55.435 56.400 -0.223 0.000 0.788 26 E CB 3.080 32.713 29.700 -0.111 0.000 1.277 26 E HN 0.750 nan 8.360 nan 0.000 0.455 27 D N 0.346 120.742 120.400 -0.008 0.000 2.958 27 D HA 0.208 4.826 4.640 -0.036 0.000 0.306 27 D C -0.203 176.113 176.300 0.025 0.000 1.226 27 D CA -0.447 53.587 54.000 0.056 0.000 1.032 27 D CB -0.047 40.824 40.800 0.117 0.000 1.400 27 D HN 0.379 nan 8.370 nan 0.000 0.587 28 D N -0.999 119.422 120.400 0.034 0.000 2.309 28 D HA -0.028 4.590 4.640 -0.036 0.000 0.212 28 D C 0.552 176.865 176.300 0.022 0.000 0.968 28 D CA 1.010 55.024 54.000 0.024 0.000 0.882 28 D CB 0.153 40.968 40.800 0.025 0.000 0.918 28 D HN 0.274 nan 8.370 nan 0.000 0.503 29 D N -0.431 119.986 120.400 0.027 0.000 2.394 29 D HA 0.046 4.665 4.640 -0.036 0.000 0.226 29 D C 0.824 177.139 176.300 0.024 0.000 0.990 29 D CA 0.468 54.485 54.000 0.028 0.000 0.902 29 D CB 0.788 41.612 40.800 0.040 0.000 1.038 29 D HN 0.183 nan 8.370 nan 0.000 0.499 30 V N -1.770 118.142 119.914 -0.003 0.000 3.181 30 V HA 0.639 4.737 4.120 -0.036 0.000 0.308 30 V C -1.180 174.849 176.094 -0.108 0.000 1.214 30 V CA -1.046 61.234 62.300 -0.033 0.000 1.053 30 V CB 2.825 34.621 31.823 -0.044 0.000 1.069 30 V HN -0.130 nan 8.190 nan 0.000 0.441 31 I N 1.702 122.220 120.570 -0.088 0.000 2.534 31 I HA 0.776 4.924 4.170 -0.036 0.000 0.288 31 I C 0.060 176.145 176.117 -0.053 0.000 1.077 31 I CA -0.797 60.441 61.300 -0.103 0.000 1.051 31 I CB 1.952 39.937 38.000 -0.025 0.000 1.234 31 I HN 1.001 nan 8.210 nan 0.000 0.425 32 A N 6.976 129.673 122.820 -0.205 0.000 2.292 32 A HA 0.905 5.204 4.320 -0.036 0.000 0.319 32 A C -0.863 176.748 177.584 0.045 0.000 1.206 32 A CA -0.263 51.701 52.037 -0.122 0.000 0.835 32 A CB 0.384 19.310 19.000 -0.124 0.000 1.164 32 A HN 0.651 nan 8.150 nan 0.000 0.505 33 F N 0.481 120.358 119.950 -0.122 0.000 2.645 33 F HA 0.744 5.250 4.527 -0.035 0.000 0.310 33 F C -0.679 175.076 175.800 -0.075 0.000 1.102 33 F CA -1.724 56.215 58.000 -0.101 0.000 0.952 33 F CB 1.147 40.056 39.000 -0.151 0.000 1.326 33 F HN 0.272 nan 8.300 nan 0.000 0.456 34 M N 2.308 121.964 119.600 0.093 0.000 2.200 34 M HA 0.161 4.619 4.480 -0.036 0.000 0.355 34 M C -0.274 176.018 176.300 -0.014 0.000 1.283 34 M CA -0.054 55.251 55.300 0.008 0.000 1.124 34 M CB 0.087 32.725 32.600 0.064 0.000 1.625 34 M HN 0.665 nan 8.290 nan 0.000 0.463 35 D N 3.442 123.743 120.400 -0.165 0.000 2.383 35 D HA 0.088 4.707 4.640 -0.036 0.000 0.252 35 D C 1.197 177.445 176.300 -0.086 0.000 1.166 35 D CA -0.128 53.748 54.000 -0.207 0.000 0.879 35 D CB 0.829 41.252 40.800 -0.629 0.000 1.164 35 D HN 0.690 nan 8.370 nan 0.000 0.462 36 I N 0.650 121.220 120.570 -0.001 0.000 3.001 36 I HA 0.006 4.155 4.170 -0.036 0.000 0.268 36 I C 0.804 176.921 176.117 0.000 0.000 1.267 36 I CA 0.514 61.824 61.300 0.018 0.000 1.472 36 I CB -0.053 37.974 38.000 0.046 0.000 1.089 36 I HN 0.176 nan 8.210 nan 0.000 0.468 37 M N 3.788 123.373 119.600 -0.025 0.000 2.854 37 M HA 0.428 4.887 4.480 -0.036 0.000 0.203 37 M C -2.585 173.708 176.300 -0.011 0.000 1.069 37 M CA -1.635 53.662 55.300 -0.005 0.000 0.803 37 M CB 0.867 33.476 32.600 0.016 0.000 1.380 37 M HN -0.106 nan 8.290 nan 0.000 0.494 38 P HA 0.044 nan 4.420 nan 0.000 0.271 38 P C -0.311 177.110 177.300 0.202 0.000 1.216 38 P CA 0.274 63.422 63.100 0.080 0.000 0.771 38 P CB 0.852 32.586 31.700 0.056 0.000 0.864 39 Q N 1.130 121.196 119.800 0.444 0.000 2.435 39 Q HA 0.207 4.526 4.340 -0.036 0.000 0.207 39 Q C 0.440 176.477 176.000 0.061 0.000 0.956 39 Q CA 0.619 56.532 55.803 0.183 0.000 0.917 39 Q CB 0.231 29.037 28.738 0.113 0.000 0.997 39 Q HN 0.624 nan 8.270 nan 0.000 0.497 40 A N 0.668 123.519 122.820 0.052 0.000 2.594 40 A HA 0.480 4.778 4.320 -0.036 0.000 0.296 40 A C -2.871 174.660 177.584 -0.088 0.000 1.056 40 A CA -1.372 50.640 52.037 -0.041 0.000 0.693 40 A CB 0.897 19.839 19.000 -0.097 0.000 1.278 40 A HN -0.185 nan 8.150 nan 0.000 0.408 41 P HA 0.367 nan 4.420 nan 0.000 0.263 41 P C 1.019 177.897 177.300 -0.705 0.000 1.195 41 P CA 2.134 65.075 63.100 -0.265 0.000 0.762 41 P CB 0.676 32.279 31.700 -0.162 0.000 0.799 42 G N 1.801 110.285 108.800 -0.527 0.000 2.176 42 G HA2 -0.255 3.684 3.960 -0.036 0.000 0.232 42 G HA3 -0.255 3.684 3.960 -0.036 0.000 0.232 42 G C 0.181 174.994 174.900 -0.145 0.000 0.986 42 G CA -0.153 44.625 45.100 -0.537 0.000 0.643 42 G HN 0.799 nan 8.290 nan 0.000 0.522 43 H N 1.560 120.521 119.070 -0.182 0.000 3.187 43 H HA 0.405 4.939 4.556 -0.037 0.000 0.286 43 H C -0.026 175.264 175.328 -0.064 0.000 0.944 43 H CA 1.052 57.053 56.048 -0.078 0.000 1.429 43 H CB 0.347 30.091 29.762 -0.031 0.000 1.483 43 H HN 0.176 nan 8.280 nan 0.000 0.555 44 T N 6.414 121.103 114.554 0.225 0.000 2.908 44 T HA 0.410 4.739 4.350 -0.036 0.000 0.290 44 T C -0.334 174.318 174.700 -0.079 0.000 1.034 44 T CA -0.837 61.266 62.100 0.005 0.000 1.010 44 T CB 1.424 70.295 68.868 0.004 0.000 1.068 44 T HN 0.432 nan 8.240 nan 0.000 0.481 45 L N 1.779 122.735 121.223 -0.445 0.000 2.346 45 L HA 0.770 5.088 4.340 -0.036 0.000 0.274 45 L C -0.847 175.697 176.870 -0.542 0.000 1.007 45 L CA -1.219 53.272 54.840 -0.581 0.000 0.818 45 L CB 1.980 43.408 42.059 -1.051 0.000 1.284 45 L HN 0.307 nan 8.230 nan 0.000 0.424 46 V N 3.816 123.602 119.914 -0.214 0.000 2.448 46 V HA 0.528 4.627 4.120 -0.036 0.000 0.295 46 V C -0.177 175.961 176.094 0.074 0.000 1.025 46 V CA -0.465 61.793 62.300 -0.069 0.000 0.859 46 V CB 1.984 33.811 31.823 0.007 0.000 0.988 46 V HN 0.616 nan 8.190 nan 0.000 0.431 47 I N 3.370 124.007 120.570 0.111 0.000 2.785 47 I HA 0.788 4.936 4.170 -0.036 0.000 0.302 47 I C -2.770 173.471 176.117 0.207 0.000 1.069 47 I CA -2.697 58.748 61.300 0.241 0.000 1.045 47 I CB 2.832 40.992 38.000 0.267 0.000 1.236 47 I HN 0.358 nan 8.210 nan 0.000 0.429 48 P HA 0.238 nan 4.420 nan 0.000 0.278 48 P C -0.489 176.953 177.300 0.237 0.000 1.238 48 P CA -0.381 62.826 63.100 0.179 0.000 0.794 48 P CB 1.638 33.406 31.700 0.114 0.000 0.955 49 K N 1.173 121.647 120.400 0.123 0.000 2.155 49 K HA -0.032 4.266 4.320 -0.036 0.000 0.203 49 K C 1.302 177.973 176.600 0.118 0.000 1.052 49 K CA 1.242 57.590 56.287 0.101 0.000 0.948 49 K CB -0.220 32.306 32.500 0.042 0.000 0.728 49 K HN 0.474 nan 8.250 nan 0.000 0.448 50 K N 1.425 121.867 120.400 0.070 0.000 2.185 50 K HA 0.301 4.599 4.320 -0.036 0.000 0.271 50 K C 0.147 176.719 176.600 -0.047 0.000 1.013 50 K CA 0.040 56.332 56.287 0.007 0.000 0.943 50 K CB 0.684 33.162 32.500 -0.036 0.000 0.998 50 K HN 0.270 nan 8.250 nan 0.000 0.468 51 G N 1.124 109.803 108.800 -0.202 0.000 2.320 51 G HA2 0.503 4.441 3.960 -0.036 0.000 0.300 51 G HA3 0.503 4.441 3.960 -0.036 0.000 0.300 51 G C -0.576 173.813 174.900 -0.852 0.000 1.126 51 G CA -0.073 44.652 45.100 -0.625 0.000 0.896 51 G HN 0.666 nan 8.290 nan 0.000 0.436 52 S N 1.255 116.522 115.700 -0.722 0.000 2.549 52 S HA 0.373 4.822 4.470 -0.036 0.000 0.280 52 S C 1.038 175.603 174.600 -0.058 0.000 1.109 52 S CA -0.869 57.108 58.200 -0.371 0.000 0.905 52 S CB 2.489 65.569 63.200 -0.199 0.000 1.081 52 S HN 0.654 nan 8.310 nan 0.000 0.477 53 R N 1.244 121.860 120.500 0.193 0.000 2.073 53 R HA -0.065 4.253 4.340 -0.036 0.000 0.234 53 R C 0.505 176.932 176.300 0.211 0.000 1.134 53 R CA 1.928 58.224 56.100 0.327 0.000 0.952 53 R CB -0.168 30.301 30.300 0.282 0.000 0.850 53 R HN 0.805 nan 8.270 nan 0.000 0.433 54 N N -2.692 116.070 118.700 0.104 0.000 3.622 54 N HA -0.044 4.674 4.740 -0.036 0.000 0.352 54 N C 0.139 175.646 175.510 -0.004 0.000 1.559 54 N CA -0.660 52.413 53.050 0.038 0.000 0.801 54 N CB -0.080 38.439 38.487 0.052 0.000 2.399 54 N HN -0.105 nan 8.380 nan 0.000 0.545 55 L N 0.108 121.310 121.223 -0.034 0.000 2.156 55 L HA 0.339 4.658 4.340 -0.036 0.000 0.208 55 L C 1.637 178.514 176.870 0.012 0.000 1.095 55 L CA 1.315 56.147 54.840 -0.013 0.000 0.770 55 L CB -0.771 41.266 42.059 -0.036 0.000 0.914 55 L HN 0.595 nan 8.230 nan 0.000 0.439 56 L N -0.143 121.090 121.223 0.017 0.000 2.093 56 L HA -0.139 4.179 4.340 -0.036 0.000 0.208 56 L C 1.653 178.533 176.870 0.017 0.000 1.085 56 L CA 1.402 56.255 54.840 0.022 0.000 0.755 56 L CB -0.800 41.278 42.059 0.031 0.000 0.904 56 L HN 0.430 nan 8.230 nan 0.000 0.435 57 D N -0.076 120.334 120.400 0.015 0.000 2.369 57 D HA 0.083 4.702 4.640 -0.036 0.000 0.211 57 D C 0.748 177.034 176.300 -0.024 0.000 1.077 57 D CA -0.078 53.923 54.000 0.002 0.000 0.842 57 D CB 0.081 40.890 40.800 0.015 0.000 0.947 57 D HN 0.092 nan 8.370 nan 0.000 0.509 58 A N 1.128 123.935 122.820 -0.021 0.000 2.520 58 A HA 0.093 4.391 4.320 -0.036 0.000 0.245 58 A C 0.263 177.811 177.584 -0.060 0.000 1.072 58 A CA -0.246 51.767 52.037 -0.040 0.000 0.761 58 A CB 0.058 19.054 19.000 -0.006 0.000 1.004 58 A HN 0.115 nan 8.150 nan 0.000 0.499 59 D N 2.972 123.320 120.400 -0.087 0.000 2.518 59 D HA -0.021 4.597 4.640 -0.036 0.000 0.270 59 D C 1.345 177.557 176.300 -0.147 0.000 1.338 59 D CA 1.058 54.992 54.000 -0.109 0.000 0.983 59 D CB 0.211 40.943 40.800 -0.113 0.000 1.126 59 D HN 0.490 nan 8.370 nan 0.000 0.543 60 T N 3.389 117.847 114.554 -0.159 0.000 2.759 60 T HA -0.210 4.119 4.350 -0.036 0.000 0.269 60 T C 1.585 175.963 174.700 -0.537 0.000 1.042 60 T CA 1.419 63.379 62.100 -0.234 0.000 1.140 60 T CB -0.072 68.706 68.868 -0.149 0.000 0.864 60 T HN 0.547 nan 8.240 nan 0.000 0.455 61 E N 0.478 120.403 120.200 -0.459 0.000 2.026 61 E HA -0.169 4.160 4.350 -0.036 0.000 0.206 61 E C 2.224 178.501 176.600 -0.538 0.000 1.028 61 E CA 1.777 57.846 56.400 -0.552 0.000 0.845 61 E CB -0.145 29.402 29.700 -0.255 0.000 0.772 61 E HN 0.367 nan 8.360 nan 0.000 0.462 62 T N 1.315 115.711 114.554 -0.263 0.000 3.025 62 T HA -0.072 4.256 4.350 -0.036 0.000 0.270 62 T C 1.706 176.366 174.700 -0.066 0.000 1.126 62 T CA 0.401 62.425 62.100 -0.125 0.000 1.105 62 T CB -0.100 68.725 68.868 -0.073 0.000 0.884 62 T HN 0.129 nan 8.240 nan 0.000 0.522 63 L N -0.040 121.117 121.223 -0.110 0.000 2.191 63 L HA -0.069 4.250 4.340 -0.036 0.000 0.212 63 L C 2.123 179.119 176.870 0.210 0.000 1.103 63 L CA 0.953 55.823 54.840 0.050 0.000 0.769 63 L CB -0.593 41.514 42.059 0.080 0.000 0.908 63 L HN 0.235 nan 8.230 nan 0.000 0.438 64 F N 0.483 120.429 119.950 -0.007 0.000 2.060 64 F HA -0.050 4.455 4.527 -0.036 0.000 0.295 64 F C 0.091 175.878 175.800 -0.023 0.000 1.120 64 F CA 0.263 58.252 58.000 -0.018 0.000 1.205 64 F CB -2.839 36.156 39.000 -0.009 0.000 0.986 64 F HN 0.098 nan 8.300 nan 0.000 0.470 65 P HA -0.078 nan 4.420 nan 0.000 0.218 65 P C 2.109 179.445 177.300 0.061 0.000 1.149 65 P CA 1.165 64.325 63.100 0.100 0.000 0.817 65 P CB -0.086 31.661 31.700 0.079 0.000 0.785 66 V N 0.237 120.180 119.914 0.048 0.000 2.261 66 V HA -0.222 3.877 4.120 -0.036 0.000 0.246 66 V C 2.536 178.556 176.094 -0.123 0.000 1.047 66 V CA 1.686 63.985 62.300 -0.003 0.000 1.015 66 V CB -1.091 30.763 31.823 0.051 0.000 0.642 66 V HN 0.004 nan 8.190 nan 0.000 0.446 67 I N 0.007 120.496 120.570 -0.134 0.000 2.315 67 I HA -0.189 3.960 4.170 -0.036 0.000 0.248 67 I C 2.439 178.480 176.117 -0.127 0.000 1.117 67 I CA 1.666 62.831 61.300 -0.226 0.000 1.404 67 I CB -0.552 37.349 38.000 -0.166 0.000 1.071 67 I HN 0.263 nan 8.210 nan 0.000 0.419 68 K N 0.565 120.937 120.400 -0.045 0.000 2.044 68 K HA -0.225 4.073 4.320 -0.036 0.000 0.210 68 K C 2.044 178.646 176.600 0.003 0.000 1.049 68 K CA 1.781 58.058 56.287 -0.017 0.000 0.927 68 K CB -0.276 32.236 32.500 0.020 0.000 0.713 68 K HN 0.373 nan 8.250 nan 0.000 0.443 69 A N 0.469 123.306 122.820 0.028 0.000 1.929 69 A HA -0.039 4.259 4.320 -0.036 0.000 0.216 69 A C 2.219 179.831 177.584 0.046 0.000 1.176 69 A CA 1.225 53.326 52.037 0.105 0.000 0.628 69 A CB -0.417 18.653 19.000 0.118 0.000 0.816 69 A HN 0.178 nan 8.150 nan 0.000 0.444 70 V N 0.242 120.118 119.914 -0.063 0.000 2.343 70 V HA -0.331 3.767 4.120 -0.036 0.000 0.247 70 V C 2.749 178.809 176.094 -0.056 0.000 1.051 70 V CA 2.389 64.628 62.300 -0.101 0.000 1.036 70 V CB -0.747 30.896 31.823 -0.299 0.000 0.654 70 V HN 0.803 nan 8.190 nan 0.000 0.451 71 Q N -0.009 119.753 119.800 -0.064 0.000 2.050 71 Q HA -0.259 4.059 4.340 -0.036 0.000 0.202 71 Q C 2.335 178.326 176.000 -0.015 0.000 0.980 71 Q CA 1.870 57.648 55.803 -0.041 0.000 0.840 71 Q CB -0.092 28.616 28.738 -0.049 0.000 0.898 71 Q HN 0.587 nan 8.270 nan 0.000 0.424 72 K N 0.023 120.422 120.400 -0.002 0.000 2.063 72 K HA -0.140 4.158 4.320 -0.036 0.000 0.208 72 K C 2.091 178.704 176.600 0.021 0.000 1.048 72 K CA 1.296 57.581 56.287 -0.004 0.000 0.928 72 K CB -0.019 32.472 32.500 -0.015 0.000 0.713 72 K HN 0.287 nan 8.250 nan 0.000 0.442 73 I N 0.881 121.490 120.570 0.065 0.000 2.286 73 I HA -0.178 3.971 4.170 -0.036 0.000 0.245 73 I C 2.486 178.637 176.117 0.056 0.000 1.104 73 I CA 1.093 62.444 61.300 0.085 0.000 1.397 73 I CB -1.367 36.695 38.000 0.104 0.000 1.072 73 I HN 0.099 nan 8.210 nan 0.000 0.417 74 A N 1.213 124.051 122.820 0.031 0.000 1.892 74 A HA -0.263 4.035 4.320 -0.036 0.000 0.218 74 A C 2.372 179.973 177.584 0.028 0.000 1.188 74 A CA 2.002 54.053 52.037 0.023 0.000 0.631 74 A CB -0.605 18.397 19.000 0.002 0.000 0.822 74 A HN 0.376 nan 8.150 nan 0.000 0.447 75 K N -0.637 119.773 120.400 0.017 0.000 2.057 75 K HA -0.018 4.281 4.320 -0.036 0.000 0.206 75 K C 2.315 178.930 176.600 0.026 0.000 1.050 75 K CA 1.146 57.441 56.287 0.013 0.000 0.935 75 K CB -0.294 32.204 32.500 -0.004 0.000 0.715 75 K HN 0.456 nan 8.250 nan 0.000 0.439 76 A N 0.893 123.732 122.820 0.031 0.000 1.929 76 A HA -0.067 4.231 4.320 -0.036 0.000 0.216 76 A C 2.352 179.990 177.584 0.090 0.000 1.176 76 A CA 0.988 53.047 52.037 0.037 0.000 0.628 76 A CB -0.499 18.516 19.000 0.025 0.000 0.816 76 A HN 0.048 nan 8.150 nan 0.000 0.444 77 V N 0.428 120.419 119.914 0.128 0.000 2.295 77 V HA -0.296 3.803 4.120 -0.036 0.000 0.246 77 V C 2.553 178.786 176.094 0.231 0.000 1.049 77 V CA 2.492 64.929 62.300 0.228 0.000 1.024 77 V CB -0.669 31.243 31.823 0.148 0.000 0.648 77 V HN 0.723 nan 8.190 nan 0.000 0.447 78 K N 0.464 120.938 120.400 0.124 0.000 2.032 78 K HA -0.264 4.035 4.320 -0.036 0.000 0.209 78 K C 2.304 178.960 176.600 0.094 0.000 1.048 78 K CA 2.105 58.452 56.287 0.100 0.000 0.927 78 K CB -0.260 32.271 32.500 0.053 0.000 0.712 78 K HN 0.379 nan 8.250 nan 0.000 0.441 79 K N -0.083 120.352 120.400 0.058 0.000 2.026 79 K HA -0.126 4.172 4.320 -0.036 0.000 0.208 79 K C 2.018 178.613 176.600 -0.008 0.000 1.048 79 K CA 1.315 57.614 56.287 0.020 0.000 0.929 79 K CB -0.250 32.250 32.500 0.000 0.000 0.713 79 K HN 0.251 nan 8.250 nan 0.000 0.439 80 A N 0.204 123.012 122.820 -0.020 0.000 1.933 80 A HA -0.111 4.187 4.320 -0.036 0.000 0.218 80 A C 1.552 178.889 177.584 -0.412 0.000 1.175 80 A CA 1.278 53.191 52.037 -0.207 0.000 0.628 80 A CB -0.466 18.400 19.000 -0.224 0.000 0.814 80 A HN 0.387 nan 8.150 nan 0.000 0.444 81 F N -0.922 119.035 119.950 0.011 0.000 2.695 81 F HA 0.195 4.719 4.527 -0.005 0.000 0.303 81 F C 0.486 176.291 175.800 0.008 0.000 1.091 81 F CA -0.051 57.956 58.000 0.012 0.000 1.300 81 F CB 0.395 39.405 39.000 0.016 0.000 1.071 81 F HN 0.099 nan 8.300 nan 0.000 0.578 82 Q N 0.317 120.177 119.800 0.101 0.000 2.423 82 Q HA -0.207 4.112 4.340 -0.036 0.000 0.332 82 Q C 0.155 176.208 176.000 0.089 0.000 1.355 82 Q CA 0.793 56.637 55.803 0.069 0.000 0.947 82 Q CB -1.663 27.097 28.738 0.037 0.000 1.189 82 Q HN 0.418 nan 8.270 nan 0.000 0.418 83 A N 0.168 123.052 122.820 0.108 0.000 2.340 83 A HA 0.306 4.604 4.320 -0.036 0.000 0.268 83 A C 1.033 178.645 177.584 0.047 0.000 1.100 83 A CA -0.277 51.810 52.037 0.084 0.000 0.803 83 A CB 0.512 19.564 19.000 0.086 0.000 1.043 83 A HN 0.183 nan 8.150 nan 0.000 0.488 84 D N 1.000 121.419 120.400 0.032 0.000 2.183 84 D HA 0.133 4.751 4.640 -0.036 0.000 0.203 84 D C 0.967 177.275 176.300 0.013 0.000 0.969 84 D CA 1.887 55.899 54.000 0.020 0.000 0.842 84 D CB 0.225 41.034 40.800 0.015 0.000 0.957 84 D HN 0.705 nan 8.370 nan 0.000 0.484 85 G N -0.611 108.195 108.800 0.010 0.000 2.687 85 G HA2 0.563 4.502 3.960 -0.036 0.000 0.291 85 G HA3 0.563 4.502 3.960 -0.036 0.000 0.291 85 G C -1.599 173.300 174.900 -0.002 0.000 1.420 85 G CA -0.468 44.634 45.100 0.003 0.000 0.796 85 G HN -0.073 nan 8.290 nan 0.000 0.485 86 I N 0.736 121.302 120.570 -0.007 0.000 2.571 86 I HA 0.371 4.519 4.170 -0.036 0.000 0.289 86 I C -0.601 175.505 176.117 -0.018 0.000 1.115 86 I CA -0.466 60.826 61.300 -0.013 0.000 1.045 86 I CB 1.734 39.733 38.000 -0.002 0.000 1.238 86 I HN 0.333 nan 8.210 nan 0.000 0.424 87 T N 5.407 119.942 114.554 -0.032 0.000 2.758 87 T HA 0.552 4.880 4.350 -0.036 0.000 0.285 87 T C -0.021 174.667 174.700 -0.020 0.000 0.981 87 T CA -0.400 61.682 62.100 -0.030 0.000 0.965 87 T CB 1.860 70.701 68.868 -0.045 0.000 0.927 87 T HN 0.221 nan 8.240 nan 0.000 0.448 88 V N 5.540 125.455 119.914 0.002 0.000 2.435 88 V HA 0.584 4.683 4.120 -0.036 0.000 0.290 88 V C -0.142 175.956 176.094 0.007 0.000 1.030 88 V CA -0.609 61.718 62.300 0.044 0.000 0.881 88 V CB 1.355 33.220 31.823 0.070 0.000 0.983 88 V HN 0.856 nan 8.190 nan 0.000 0.445 89 M N 4.437 124.024 119.600 -0.022 0.000 2.501 89 M HA 0.583 5.041 4.480 -0.036 0.000 0.293 89 M C -1.112 174.917 176.300 -0.452 0.000 1.192 89 M CA -0.534 54.583 55.300 -0.306 0.000 0.886 89 M CB 2.609 34.934 32.600 -0.458 0.000 1.710 89 M HN 0.529 nan 8.290 nan 0.000 0.457 90 Q N 2.431 121.741 119.800 -0.818 0.000 2.284 90 Q HA 0.532 4.850 4.340 -0.036 0.000 0.269 90 Q C -2.309 173.193 176.000 -0.830 0.000 1.026 90 Q CA -0.192 55.088 55.803 -0.871 0.000 0.831 90 Q CB 2.188 30.289 28.738 -1.061 0.000 1.322 90 Q HN 0.673 nan 8.270 nan 0.000 0.419 91 F N 2.098 121.899 119.950 -0.249 0.000 2.520 91 F HA 0.516 5.022 4.527 -0.035 0.000 0.322 91 F C 0.408 176.111 175.800 -0.161 0.000 1.103 91 F CA -0.779 57.124 58.000 -0.162 0.000 0.926 91 F CB 1.680 40.612 39.000 -0.113 0.000 1.154 91 F HN 0.277 nan 8.300 nan 0.000 0.453 92 N N 4.118 122.880 118.700 0.103 0.000 2.483 92 N HA 0.308 5.027 4.740 -0.036 0.000 0.267 92 N C -1.022 174.554 175.510 0.111 0.000 0.998 92 N CA -0.364 52.728 53.050 0.070 0.000 0.918 92 N CB 1.806 40.316 38.487 0.038 0.000 1.215 92 N HN 0.604 nan 8.380 nan 0.000 0.500 93 E N -0.082 120.217 120.200 0.165 0.000 9.140 93 E HA -0.204 4.124 4.350 -0.036 0.000 0.500 93 E C 0.313 177.013 176.600 0.166 0.000 1.410 93 E CA 0.526 57.073 56.400 0.245 0.000 2.471 93 E CB -0.688 29.111 29.700 0.165 0.000 1.023 93 E HN 0.578 nan 8.360 nan 0.000 0.270 94 A N 0.512 123.454 122.820 0.202 0.000 1.940 94 A HA -0.019 4.280 4.320 -0.036 0.000 0.219 94 A C 2.196 179.805 177.584 0.041 0.000 1.176 94 A CA 3.357 55.469 52.037 0.125 0.000 0.631 94 A CB -0.614 18.464 19.000 0.130 0.000 0.814 94 A HN 0.966 nan 8.150 nan 0.000 0.446 95 A N -1.093 121.752 122.820 0.042 0.000 2.070 95 A HA -0.038 4.261 4.320 -0.036 0.000 0.220 95 A C 2.214 179.796 177.584 -0.003 0.000 1.159 95 A CA 1.903 53.950 52.037 0.016 0.000 0.656 95 A CB -0.512 18.503 19.000 0.025 0.000 0.800 95 A HN 0.590 nan 8.150 nan 0.000 0.453 96 S N -2.194 113.510 115.700 0.006 0.000 2.572 96 S HA 0.354 4.802 4.470 -0.036 0.000 0.228 96 S C 0.997 175.482 174.600 -0.192 0.000 0.963 96 S CA 1.721 59.915 58.200 -0.010 0.000 0.939 96 S CB -0.479 62.794 63.200 0.123 0.000 0.804 96 S HN 1.633 nan 8.310 nan 0.000 0.480 97 Q N -0.005 119.696 119.800 -0.165 0.000 2.494 97 Q HA -0.254 4.065 4.340 -0.036 0.000 0.266 97 Q C 0.036 175.907 176.000 -0.215 0.000 1.053 97 Q CA 1.700 57.364 55.803 -0.232 0.000 1.029 97 Q CB -2.921 25.595 28.738 -0.370 0.000 1.423 97 Q HN 0.859 nan 8.270 nan 0.000 0.516 98 Q N 0.170 119.903 119.800 -0.113 0.000 2.271 98 Q HA 0.371 4.689 4.340 -0.036 0.000 0.273 98 Q C 1.381 177.207 176.000 -0.291 0.000 1.051 98 Q CA 0.741 56.456 55.803 -0.147 0.000 0.901 98 Q CB 0.557 29.178 28.738 -0.195 0.000 1.174 98 Q HN 0.909 nan 8.270 nan 0.000 0.385 99 T N -0.938 113.473 114.554 -0.239 0.000 2.978 99 T HA 0.185 4.513 4.350 -0.036 0.000 0.248 99 T C 0.337 174.857 174.700 -0.299 0.000 1.018 99 T CA -0.127 61.844 62.100 -0.215 0.000 1.026 99 T CB 0.460 69.276 68.868 -0.086 0.000 1.032 99 T HN 0.278 nan 8.240 nan 0.000 0.485 100 V N 2.705 122.433 119.914 -0.310 0.000 2.333 100 V HA 0.356 4.455 4.120 -0.036 0.000 0.274 100 V C -0.727 175.220 176.094 -0.246 0.000 1.028 100 V CA -0.981 61.110 62.300 -0.349 0.000 0.851 100 V CB 0.093 31.457 31.823 -0.765 0.000 1.000 100 V HN 0.412 nan 8.190 nan 0.000 0.456 101 Y N 4.152 124.474 120.300 0.036 0.000 2.971 101 Y HA 0.315 4.844 4.550 -0.035 0.000 0.384 101 Y C 0.559 176.592 175.900 0.222 0.000 1.166 101 Y CA 0.008 58.174 58.100 0.109 0.000 1.973 101 Y CB -0.551 37.928 38.460 0.032 0.000 2.082 101 Y HN 0.727 nan 8.280 nan 0.000 0.420 102 H N -0.181 119.071 119.070 0.303 0.000 2.771 102 H HA 0.369 4.903 4.556 -0.036 0.000 0.361 102 H C -1.101 174.528 175.328 0.502 0.000 1.108 102 H CA -1.351 54.976 56.048 0.466 0.000 1.201 102 H CB 1.138 31.205 29.762 0.509 0.000 1.681 102 H HN 0.192 nan 8.280 nan 0.000 0.534 103 L N 6.760 128.091 121.223 0.180 0.000 2.628 103 L HA 0.120 4.439 4.340 -0.036 0.000 0.274 103 L C -0.732 176.371 176.870 0.389 0.000 1.209 103 L CA 0.655 55.592 54.840 0.162 0.000 0.930 103 L CB -0.486 41.589 42.059 0.026 0.000 1.183 103 L HN 0.733 nan 8.230 nan 0.000 0.492 104 H N 3.423 122.566 119.070 0.121 0.000 2.865 104 H HA 0.381 4.915 4.556 -0.037 0.000 0.362 104 H C -1.549 173.699 175.328 -0.133 0.000 1.114 104 H CA -0.995 55.105 56.048 0.088 0.000 1.208 104 H CB 0.355 30.218 29.762 0.169 0.000 1.727 104 H HN 0.458 nan 8.280 nan 0.000 0.534 105 F N 2.150 122.088 119.950 -0.021 0.000 2.421 105 F HA 0.265 4.772 4.527 -0.035 0.000 0.337 105 F C 0.961 176.700 175.800 -0.102 0.000 1.105 105 F CA -0.538 57.420 58.000 -0.069 0.000 1.049 105 F CB 1.196 40.170 39.000 -0.043 0.000 1.139 105 F HN 0.450 nan 8.300 nan 0.000 0.479 106 H N 4.133 123.284 119.070 0.134 0.000 2.548 106 H HA 0.388 4.922 4.556 -0.037 0.000 0.331 106 H C -0.732 174.640 175.328 0.073 0.000 1.093 106 H CA -0.226 55.911 56.048 0.148 0.000 1.367 106 H CB 1.679 31.526 29.762 0.142 0.000 1.455 106 H HN 0.364 nan 8.280 nan 0.000 0.519 107 I N 4.982 125.638 120.570 0.143 0.000 2.420 107 I HA 0.210 4.359 4.170 -0.036 0.000 0.282 107 I C -0.163 175.929 176.117 -0.041 0.000 1.019 107 I CA 0.083 61.412 61.300 0.049 0.000 1.130 107 I CB 0.914 38.941 38.000 0.045 0.000 1.262 107 I HN 0.346 nan 8.210 nan 0.000 0.454 108 I N 8.540 129.037 120.570 -0.121 0.000 2.410 108 I HA 0.406 4.554 4.170 -0.036 0.000 0.286 108 I C -2.296 173.740 176.117 -0.136 0.000 1.009 108 I CA -1.936 59.220 61.300 -0.240 0.000 1.111 108 I CB 1.896 39.675 38.000 -0.367 0.000 1.262 108 I HN 0.278 nan 8.210 nan 0.000 0.443 109 P HA 0.242 nan 4.420 nan 0.000 0.275 109 P C -0.992 176.262 177.300 -0.077 0.000 1.228 109 P CA -0.446 62.602 63.100 -0.087 0.000 0.786 109 P CB 0.912 32.539 31.700 -0.122 0.000 0.927 110 R N 2.723 123.199 120.500 -0.039 0.000 2.670 110 R HA 0.643 4.961 4.340 -0.036 0.000 0.289 110 R C 0.009 176.303 176.300 -0.009 0.000 0.965 110 R CA -0.880 55.203 56.100 -0.029 0.000 0.899 110 R CB 1.526 31.812 30.300 -0.024 0.000 1.173 110 R HN 0.517 nan 8.270 nan 0.000 0.456 111 M N 1.258 120.855 119.600 -0.006 0.000 2.393 111 M HA 0.268 4.727 4.480 -0.036 0.000 0.316 111 M C 0.353 176.655 176.300 0.004 0.000 1.087 111 M CA -1.157 54.146 55.300 0.006 0.000 0.937 111 M CB 1.424 34.031 32.600 0.012 0.000 1.668 111 M HN 0.753 nan 8.290 nan 0.000 0.438 112 E N 0.766 120.970 120.200 0.007 0.000 2.820 112 E HA 0.322 4.651 4.350 -0.036 0.000 0.251 112 E C 1.280 177.882 176.600 0.004 0.000 0.944 112 E CA 0.958 57.361 56.400 0.005 0.000 0.955 112 E CB -0.962 28.742 29.700 0.007 0.000 0.904 112 E HN 1.115 nan 8.360 nan 0.000 0.513 113 G N 1.538 110.340 108.800 0.002 0.000 2.179 113 G HA2 -0.211 3.728 3.960 -0.036 0.000 0.260 113 G HA3 -0.211 3.728 3.960 -0.036 0.000 0.260 113 G C 0.353 175.254 174.900 0.001 0.000 0.977 113 G CA 0.254 45.355 45.100 0.002 0.000 0.641 113 G HN 0.894 nan 8.290 nan 0.000 0.533 114 I N 1.963 122.533 120.570 -0.000 0.000 2.307 114 I HA 0.607 4.755 4.170 -0.036 0.000 0.289 114 I C 0.853 176.967 176.117 -0.006 0.000 1.021 114 I CA -0.456 60.843 61.300 -0.002 0.000 1.224 114 I CB 0.036 38.035 38.000 -0.002 0.000 1.376 114 I HN 0.425 nan 8.210 nan 0.000 0.470 115 E N 6.956 127.153 120.200 -0.005 0.000 2.392 115 E HA 0.481 4.809 4.350 -0.036 0.000 0.256 115 E C -0.304 176.290 176.600 -0.009 0.000 1.145 115 E CA -0.403 55.993 56.400 -0.007 0.000 0.929 115 E CB 0.830 30.528 29.700 -0.004 0.000 0.998 115 E HN 0.600 nan 8.360 nan 0.000 0.442 116 L N 0.305 121.520 121.223 -0.012 0.000 2.439 116 L HA 0.573 4.892 4.340 -0.036 0.000 0.259 116 L C 0.007 176.873 176.870 -0.007 0.000 1.129 116 L CA -0.517 54.315 54.840 -0.014 0.000 0.803 116 L CB 1.829 43.875 42.059 -0.021 0.000 1.161 116 L HN 0.694 nan 8.230 nan 0.000 0.462 117 T N 0.667 115.220 114.554 -0.002 0.000 3.160 117 T HA 0.357 4.685 4.350 -0.036 0.000 0.344 117 T C -2.273 172.430 174.700 0.005 0.000 0.981 117 T CA -0.860 61.240 62.100 -0.000 0.000 1.170 117 T CB 1.045 69.914 68.868 0.002 0.000 1.016 117 T HN 0.354 nan 8.240 nan 0.000 0.492 122 I N 2.666 123.245 120.570 0.016 0.000 2.378 122 I HA 0.569 4.718 4.170 -0.036 0.000 0.291 122 I C -1.004 175.124 176.117 0.018 0.000 0.992 122 I CA -0.844 60.467 61.300 0.018 0.000 1.154 122 I CB 0.773 38.786 38.000 0.023 0.000 1.315 122 I HN 0.279 nan 8.210 nan 0.000 0.448 123 I N 6.933 127.513 120.570 0.016 0.000 2.382 123 I HA 0.280 4.429 4.170 -0.036 0.000 0.286 123 I C -0.276 175.852 176.117 0.019 0.000 1.002 123 I CA -0.336 60.974 61.300 0.016 0.000 1.135 123 I CB 1.875 39.883 38.000 0.014 0.000 1.288 123 I HN 0.454 nan 8.210 nan 0.000 0.448 124 T N 7.353 121.920 114.554 0.021 0.000 2.767 124 T HA 0.401 4.730 4.350 -0.036 0.000 0.284 124 T C -2.297 172.419 174.700 0.027 0.000 0.973 124 T CA -1.190 60.925 62.100 0.025 0.000 0.996 124 T CB 1.191 70.076 68.868 0.028 0.000 0.927 124 T HN 0.357 nan 8.240 nan 0.000 0.456 125 P HA 0.242 nan 4.420 nan 0.000 0.276 125 P C 0.840 178.159 177.300 0.031 0.000 1.252 125 P CA -0.400 62.716 63.100 0.026 0.000 0.802 125 P CB 0.628 32.342 31.700 0.023 0.000 1.035 126 T N 0.114 114.685 114.554 0.029 0.000 2.699 126 T HA -0.235 4.093 4.350 -0.036 0.000 0.268 126 T C 2.081 176.802 174.700 0.035 0.000 1.036 126 T CA 2.563 64.681 62.100 0.032 0.000 1.147 126 T CB -0.911 67.971 68.868 0.024 0.000 0.862 126 T HN 0.678 nan 8.240 nan 0.000 0.446 127 E N 0.855 121.074 120.200 0.031 0.000 2.085 127 E HA -0.115 4.213 4.350 -0.036 0.000 0.194 127 E C 2.026 178.651 176.600 0.041 0.000 0.994 127 E CA 1.538 57.957 56.400 0.032 0.000 0.801 127 E CB -0.918 28.798 29.700 0.027 0.000 0.743 127 E HN 0.707 nan 8.360 nan 0.000 0.453 128 I N -0.119 120.479 120.570 0.045 0.000 2.406 128 I HA -0.078 4.071 4.170 -0.036 0.000 0.249 128 I C 2.705 178.867 176.117 0.074 0.000 1.122 128 I CA 0.648 61.983 61.300 0.058 0.000 1.431 128 I CB -0.059 37.974 38.000 0.055 0.000 1.087 128 I HN 0.201 nan 8.210 nan 0.000 0.424 129 L N 0.376 121.639 121.223 0.066 0.000 2.046 129 L HA -0.223 4.096 4.340 -0.036 0.000 0.208 129 L C 2.591 179.511 176.870 0.084 0.000 1.077 129 L CA 1.347 56.232 54.840 0.076 0.000 0.747 129 L CB -0.546 41.550 42.059 0.063 0.000 0.896 129 L HN 0.227 nan 8.230 nan 0.000 0.432 130 E N 0.240 120.480 120.200 0.066 0.000 2.077 130 E HA -0.222 4.107 4.350 -0.036 0.000 0.193 130 E C 2.089 178.728 176.600 0.065 0.000 0.989 130 E CA 1.171 57.607 56.400 0.061 0.000 0.800 130 E CB 0.076 29.803 29.700 0.045 0.000 0.746 130 E HN 0.273 nan 8.360 nan 0.000 0.452 131 E N 0.416 120.655 120.200 0.065 0.000 2.058 131 E HA -0.164 4.164 4.350 -0.036 0.000 0.194 131 E C 1.835 178.484 176.600 0.081 0.000 0.997 131 E CA 1.074 57.510 56.400 0.060 0.000 0.801 131 E CB -0.478 29.256 29.700 0.057 0.000 0.746 131 E HN 0.306 nan 8.360 nan 0.000 0.450 132 N N 0.836 119.623 118.700 0.146 0.000 2.188 132 N HA -0.093 4.625 4.740 -0.036 0.000 0.184 132 N C 1.699 177.340 175.510 0.219 0.000 1.018 132 N CA 1.329 54.543 53.050 0.273 0.000 0.858 132 N CB -0.378 38.348 38.487 0.398 0.000 0.989 132 N HN 0.155 nan 8.380 nan 0.000 0.426 133 A N 1.300 124.211 122.820 0.152 0.000 1.933 133 A HA -0.121 4.177 4.320 -0.036 0.000 0.218 133 A C 2.141 179.780 177.584 0.091 0.000 1.175 133 A CA 1.328 53.441 52.037 0.127 0.000 0.628 133 A CB -0.343 18.721 19.000 0.107 0.000 0.814 133 A HN 0.228 nan 8.150 nan 0.000 0.444 134 K N -0.129 120.308 120.400 0.062 0.000 2.057 134 K HA -0.139 4.159 4.320 -0.036 0.000 0.207 134 K C 2.060 178.661 176.600 0.002 0.000 1.049 134 K CA 1.712 58.017 56.287 0.031 0.000 0.931 134 K CB -0.143 32.368 32.500 0.019 0.000 0.714 134 K HN 0.438 nan 8.250 nan 0.000 0.440 135 K N 0.641 121.025 120.400 -0.026 0.000 2.026 135 K HA -0.103 4.196 4.320 -0.036 0.000 0.208 135 K C 2.043 178.598 176.600 -0.075 0.000 1.048 135 K CA 1.395 57.615 56.287 -0.112 0.000 0.929 135 K CB -0.135 32.193 32.500 -0.287 0.000 0.713 135 K HN 0.081 nan 8.250 nan 0.000 0.439 136 I N 0.827 121.407 120.570 0.018 0.000 2.226 136 I HA -0.273 3.875 4.170 -0.036 0.000 0.245 136 I C 2.333 178.478 176.117 0.045 0.000 1.100 136 I CA 1.236 62.581 61.300 0.074 0.000 1.374 136 I CB -0.239 37.863 38.000 0.170 0.000 1.057 136 I HN 0.115 nan 8.210 nan 0.000 0.413 137 R N 0.914 121.445 120.500 0.051 0.000 2.091 137 R HA -0.150 4.169 4.340 -0.036 0.000 0.238 137 R C 2.435 178.732 176.300 -0.005 0.000 1.136 137 R CA 1.565 57.686 56.100 0.035 0.000 0.959 137 R CB -0.596 29.734 30.300 0.050 0.000 0.856 137 R HN 0.372 nan 8.270 nan 0.000 0.437 138 A N 1.060 123.872 122.820 -0.013 0.000 2.019 138 A HA -0.056 4.242 4.320 -0.036 0.000 0.219 138 A C 2.169 179.731 177.584 -0.037 0.000 1.164 138 A CA 1.608 53.628 52.037 -0.029 0.000 0.644 138 A CB -0.343 18.634 19.000 -0.037 0.000 0.805 138 A HN 0.404 nan 8.150 nan 0.000 0.449 139 A N -0.917 121.881 122.820 -0.036 0.000 2.218 139 A HA 0.462 4.760 4.320 -0.036 0.000 0.209 139 A C 1.061 178.621 177.584 -0.040 0.000 1.168 139 A CA -0.237 51.779 52.037 -0.036 0.000 0.804 139 A CB -0.287 18.696 19.000 -0.028 0.000 0.834 139 A HN 0.438 nan 8.150 nan 0.000 0.482 140 L N 0.000 121.190 121.223 -0.055 0.000 2.949 140 L HA 0.000 4.319 4.340 -0.036 0.000 0.249 140 L CA 0.000 54.783 54.840 -0.095 0.000 0.813 140 L CB 0.000 41.963 42.059 -0.160 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502