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 3l92_1_A DATA FIRST_RESID 1 DATA SEQUENCE MITKAIYPGT FDPITNGHLD LVTRASAMFS HVILAIADSS SKKPMFTLDE DATA SEQUENCE RVALAKKVTA PLKNVEVLGF SELMAEFAKK HNANILVRGL RSVSDFEYEW DATA SEQUENCE QLANMNRHLM PKLESVFLIP SEKWSFISSS LVKEVARHGG DITPFLPKPV DATA SEQUENCE TKALLAKLA 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 0.000 176.321 176.300 0.034 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 I N 3.681 124.271 120.570 0.033 0.000 2.447 2 I HA 0.669 4.838 4.170 -0.002 0.000 0.287 2 I C -0.977 175.169 176.117 0.048 0.000 1.023 2 I CA -0.071 61.254 61.300 0.043 0.000 1.083 2 I CB 1.778 39.793 38.000 0.025 0.000 1.245 2 I HN 0.715 nan 8.210 nan 0.000 0.434 3 T N 3.747 118.354 114.554 0.088 0.000 2.779 3 T HA 0.513 4.862 4.350 -0.002 0.000 0.280 3 T C -0.411 174.324 174.700 0.058 0.000 0.987 3 T CA -0.749 61.395 62.100 0.075 0.000 0.966 3 T CB 1.768 70.764 68.868 0.214 0.000 0.933 3 T HN 0.762 nan 8.240 nan 0.000 0.442 4 K N 2.212 122.603 120.400 -0.014 0.000 2.367 4 K HA 0.682 5.001 4.320 -0.002 0.000 0.263 4 K C -0.694 175.844 176.600 -0.103 0.000 1.000 4 K CA -0.582 55.710 56.287 0.008 0.000 0.891 4 K CB 0.907 33.413 32.500 0.010 0.000 1.117 4 K HN 0.864 nan 8.250 nan 0.000 0.443 5 A N 4.961 127.695 122.820 -0.143 0.000 2.320 5 A HA 0.675 4.994 4.320 -0.002 0.000 0.334 5 A C -0.773 176.753 177.584 -0.097 0.000 1.147 5 A CA -0.858 51.012 52.037 -0.278 0.000 0.820 5 A CB 0.631 19.277 19.000 -0.590 0.000 1.218 5 A HN 0.761 nan 8.150 nan 0.000 0.482 6 I N 1.279 121.804 120.570 -0.075 0.000 2.433 6 I HA 0.250 4.419 4.170 -0.002 0.000 0.292 6 I C -1.423 174.767 176.117 0.122 0.000 1.001 6 I CA -0.463 60.853 61.300 0.027 0.000 1.119 6 I CB 1.880 39.891 38.000 0.019 0.000 1.289 6 I HN 0.721 nan 8.210 nan 0.000 0.438 7 Y N 9.587 129.905 120.300 0.030 0.000 2.712 7 Y HA 0.513 5.062 4.550 -0.001 0.000 0.328 7 Y C -2.758 173.284 175.900 0.237 0.000 0.995 7 Y CA -3.370 54.797 58.100 0.112 0.000 1.283 7 Y CB 0.831 39.368 38.460 0.129 0.000 1.092 7 Y HN 0.264 nan 8.280 nan 0.000 0.519 8 P HA 0.711 nan 4.420 nan 0.000 0.293 8 P C -0.485 176.764 177.300 -0.085 0.000 1.291 8 P CA -0.199 62.985 63.100 0.139 0.000 0.867 8 P CB 2.897 34.684 31.700 0.145 0.000 1.074 9 G N -0.128 108.588 108.800 -0.141 0.000 2.451 9 G HA2 0.293 4.252 3.960 -0.002 0.000 0.292 9 G HA3 0.293 4.252 3.960 -0.002 0.000 0.292 9 G C 0.076 174.700 174.900 -0.461 0.000 1.427 9 G CA -0.300 44.396 45.100 -0.673 0.000 0.792 9 G HN 0.265 nan 8.290 nan 0.000 0.498 10 T N 0.262 114.534 114.554 -0.470 0.000 3.054 10 T HA 0.160 4.508 4.350 -0.002 0.000 0.259 10 T C 0.763 175.387 174.700 -0.127 0.000 1.092 10 T CA 0.698 62.663 62.100 -0.224 0.000 1.121 10 T CB -0.416 68.359 68.868 -0.154 0.000 0.912 10 T HN 0.744 nan 8.240 nan 0.000 0.489 11 F N 1.941 121.759 119.950 -0.219 0.000 2.738 11 F HA -0.169 4.357 4.527 -0.002 0.000 0.232 11 F C 0.211 175.954 175.800 -0.094 0.000 1.025 11 F CA -0.036 57.812 58.000 -0.254 0.000 0.895 11 F CB -1.759 37.033 39.000 -0.347 0.000 0.839 11 F HN 0.153 nan 8.300 nan 0.000 0.850 12 D N 1.319 121.786 120.400 0.112 0.000 2.634 12 D HA 0.342 4.981 4.640 -0.002 0.000 0.318 12 D C -2.486 173.965 176.300 0.252 0.000 1.226 12 D CA -1.684 52.427 54.000 0.185 0.000 0.899 12 D CB 1.019 41.905 40.800 0.144 0.000 1.025 12 D HN 0.065 nan 8.370 nan 0.000 0.501 13 P HA 0.362 nan 4.420 nan 0.000 0.288 13 P C 0.107 177.493 177.300 0.143 0.000 1.297 13 P CA -0.933 62.168 63.100 0.002 0.000 0.864 13 P CB 1.376 32.915 31.700 -0.268 0.000 1.237 14 I N 0.815 121.456 120.570 0.119 0.000 2.775 14 I HA 0.027 4.196 4.170 -0.002 0.000 0.290 14 I C 0.497 176.758 176.117 0.239 0.000 1.203 14 I CA 0.859 62.342 61.300 0.305 0.000 1.433 14 I CB 0.380 38.417 38.000 0.061 0.000 1.354 14 I HN 0.489 nan 8.210 nan 0.000 0.579 15 T N 2.778 117.517 114.554 0.308 0.000 2.905 15 T HA 0.341 4.690 4.350 -0.002 0.000 0.283 15 T C 0.871 175.461 174.700 -0.184 0.000 1.031 15 T CA -0.810 61.262 62.100 -0.046 0.000 1.002 15 T CB 1.205 69.944 68.868 -0.216 0.000 1.200 15 T HN 0.579 nan 8.240 nan 0.000 0.560 16 N N 0.161 118.633 118.700 -0.379 0.000 2.309 16 N HA 0.048 4.787 4.740 -0.002 0.000 0.182 16 N C 2.081 177.045 175.510 -0.911 0.000 1.018 16 N CA 1.340 53.928 53.050 -0.769 0.000 0.876 16 N CB -0.912 36.739 38.487 -1.394 0.000 0.972 16 N HN 0.848 nan 8.380 nan 0.000 0.434 17 G N 1.033 109.468 108.800 -0.607 0.000 2.421 17 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.216 17 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.216 17 G C 1.253 176.097 174.900 -0.093 0.000 1.171 17 G CA 0.739 45.659 45.100 -0.301 0.000 0.775 17 G HN 0.388 nan 8.290 nan 0.000 0.543 18 H N -0.146 118.967 119.070 0.072 0.000 2.353 18 H HA -0.042 4.513 4.556 -0.002 0.000 0.300 18 H C 2.509 177.951 175.328 0.191 0.000 1.090 18 H CA 1.298 57.526 56.048 0.300 0.000 1.327 18 H CB -0.674 29.328 29.762 0.399 0.000 1.383 18 H HN 0.310 nan 8.280 nan 0.000 0.508 19 L N 1.485 122.774 121.223 0.111 0.000 2.046 19 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 19 L C 2.042 178.917 176.870 0.008 0.000 1.077 19 L CA 2.023 56.874 54.840 0.019 0.000 0.747 19 L CB -0.749 41.249 42.059 -0.101 0.000 0.896 19 L HN 0.078 nan 8.230 nan 0.000 0.432 20 D N -0.880 119.493 120.400 -0.045 0.000 2.104 20 D HA -0.223 4.415 4.640 -0.002 0.000 0.194 20 D C 2.174 178.509 176.300 0.059 0.000 0.994 20 D CA 1.712 55.745 54.000 0.055 0.000 0.830 20 D CB -0.129 40.771 40.800 0.166 0.000 0.959 20 D HN 0.421 nan 8.370 nan 0.000 0.452 21 L N -0.233 121.024 121.223 0.057 0.000 2.056 21 L HA -0.086 4.253 4.340 -0.002 0.000 0.207 21 L C 2.604 179.389 176.870 -0.143 0.000 1.078 21 L CA 0.677 55.484 54.840 -0.054 0.000 0.749 21 L CB -0.548 41.442 42.059 -0.115 0.000 0.901 21 L HN 0.093 nan 8.230 nan 0.000 0.433 22 V N -0.389 119.502 119.914 -0.039 0.000 2.515 22 V HA -0.244 3.875 4.120 -0.002 0.000 0.250 22 V C 2.470 178.563 176.094 -0.001 0.000 1.058 22 V CA 2.269 64.569 62.300 0.000 0.000 1.064 22 V CB -0.082 31.857 31.823 0.192 0.000 0.675 22 V HN 0.487 nan 8.190 nan 0.000 0.461 23 T N -0.117 114.441 114.554 0.007 0.000 2.777 23 T HA -0.169 4.180 4.350 -0.002 0.000 0.266 23 T C 1.978 176.670 174.700 -0.014 0.000 1.040 23 T CA 1.761 63.862 62.100 0.002 0.000 1.141 23 T CB -0.207 68.670 68.868 0.015 0.000 0.868 23 T HN 0.466 nan 8.240 nan 0.000 0.444 24 R N 0.912 121.401 120.500 -0.018 0.000 2.075 24 R HA 0.096 4.435 4.340 -0.002 0.000 0.232 24 R C 2.806 179.059 176.300 -0.078 0.000 1.126 24 R CA 1.199 57.274 56.100 -0.041 0.000 0.963 24 R CB -0.442 29.844 30.300 -0.023 0.000 0.858 24 R HN 0.341 nan 8.270 nan 0.000 0.435 25 A N 0.298 123.090 122.820 -0.046 0.000 1.902 25 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 25 A C 2.149 179.753 177.584 0.033 0.000 1.181 25 A CA 1.881 53.942 52.037 0.040 0.000 0.623 25 A CB -0.754 18.311 19.000 0.108 0.000 0.818 25 A HN 0.334 nan 8.150 nan 0.000 0.443 26 S N -0.289 115.417 115.700 0.010 0.000 2.387 26 S HA -0.107 4.362 4.470 -0.002 0.000 0.230 26 S C 2.056 176.633 174.600 -0.038 0.000 1.035 26 S CA 1.727 59.926 58.200 -0.001 0.000 1.014 26 S CB -0.430 62.761 63.200 -0.015 0.000 0.836 26 S HN 0.851 nan 8.310 nan 0.000 0.466 27 A N 0.549 123.322 122.820 -0.078 0.000 2.016 27 A HA 0.212 4.531 4.320 -0.002 0.000 0.217 27 A C 2.162 179.646 177.584 -0.167 0.000 1.162 27 A CA 1.105 53.086 52.037 -0.094 0.000 0.662 27 A CB -0.378 18.573 19.000 -0.080 0.000 0.812 27 A HN 0.642 nan 8.150 nan 0.000 0.450 28 M N -1.904 117.503 119.600 -0.322 0.000 2.466 28 M HA 0.242 4.720 4.480 -0.002 0.000 0.265 28 M C -0.522 175.418 176.300 -0.600 0.000 1.122 28 M CA 0.449 55.404 55.300 -0.574 0.000 1.157 28 M CB 0.241 32.223 32.600 -1.030 0.000 1.352 28 M HN 0.294 nan 8.290 nan 0.000 0.464 29 F N -1.091 118.851 119.950 -0.013 0.000 2.523 29 F HA 0.363 4.889 4.527 -0.002 0.000 0.329 29 F C 1.464 177.271 175.800 0.012 0.000 1.061 29 F CA -0.950 57.048 58.000 -0.002 0.000 0.967 29 F CB 0.881 39.877 39.000 -0.007 0.000 1.218 29 F HN -0.219 nan 8.300 nan 0.000 0.480 30 S N -0.913 114.930 115.700 0.238 0.000 2.368 30 S HA -0.153 4.316 4.470 -0.002 0.000 0.225 30 S C -0.011 174.707 174.600 0.197 0.000 1.030 30 S CA 1.389 59.685 58.200 0.160 0.000 0.999 30 S CB -0.388 62.891 63.200 0.132 0.000 0.844 30 S HN 0.661 nan 8.310 nan 0.000 0.459 31 H N -0.906 118.219 119.070 0.093 0.000 2.894 31 H HA 0.588 5.143 4.556 -0.002 0.000 0.367 31 H C -1.712 173.654 175.328 0.063 0.000 1.144 31 H CA -0.582 55.502 56.048 0.059 0.000 1.180 31 H CB 1.398 31.175 29.762 0.025 0.000 1.758 31 H HN -0.094 nan 8.280 nan 0.000 0.541 32 V N 6.249 125.958 119.914 -0.342 0.000 2.531 32 V HA 0.320 4.439 4.120 -0.002 0.000 0.301 32 V C -0.032 175.910 176.094 -0.254 0.000 1.034 32 V CA -0.674 61.526 62.300 -0.166 0.000 0.865 32 V CB 1.508 33.311 31.823 -0.033 0.000 0.995 32 V HN 0.657 nan 8.190 nan 0.000 0.424 33 I N 5.215 125.747 120.570 -0.063 0.000 2.325 33 I HA 0.348 4.517 4.170 -0.002 0.000 0.291 33 I C -0.129 175.996 176.117 0.014 0.000 1.019 33 I CA -0.314 60.970 61.300 -0.026 0.000 1.302 33 I CB 1.406 39.413 38.000 0.012 0.000 1.401 33 I HN 0.475 nan 8.210 nan 0.000 0.485 34 L N 7.491 128.687 121.223 -0.044 0.000 2.268 34 L HA 0.552 4.891 4.340 -0.002 0.000 0.289 34 L C 0.171 176.965 176.870 -0.128 0.000 1.064 34 L CA -0.224 54.544 54.840 -0.120 0.000 0.824 34 L CB 0.470 42.358 42.059 -0.284 0.000 1.202 34 L HN 0.727 nan 8.230 nan 0.000 0.433 35 A N 7.175 129.998 122.820 0.005 0.000 2.249 35 A HA 0.599 4.918 4.320 -0.002 0.000 0.314 35 A C -0.424 177.319 177.584 0.265 0.000 1.290 35 A CA -0.530 51.556 52.037 0.082 0.000 0.893 35 A CB 0.324 19.300 19.000 -0.039 0.000 1.165 35 A HN 0.724 nan 8.150 nan 0.000 0.530 36 I N 2.984 123.652 120.570 0.164 0.000 2.307 36 I HA 0.377 4.546 4.170 -0.002 0.000 0.289 36 I C 0.803 176.783 176.117 -0.228 0.000 1.021 36 I CA -0.280 61.083 61.300 0.104 0.000 1.224 36 I CB 1.452 39.461 38.000 0.015 0.000 1.376 36 I HN 0.699 nan 8.210 nan 0.000 0.470 37 A N 4.376 126.942 122.820 -0.424 0.000 2.440 37 A HA 0.068 4.387 4.320 -0.002 0.000 0.251 37 A C 1.126 178.401 177.584 -0.514 0.000 1.089 37 A CA -0.295 51.167 52.037 -0.959 0.000 0.779 37 A CB 0.413 19.016 19.000 -0.662 0.000 1.022 37 A HN 0.800 nan 8.150 nan 0.000 0.492 38 D N 1.436 121.524 120.400 -0.520 0.000 2.106 38 D HA -0.151 4.488 4.640 -0.002 0.000 0.191 38 D C 0.800 176.983 176.300 -0.196 0.000 0.997 38 D CA 2.082 55.920 54.000 -0.271 0.000 0.834 38 D CB -0.084 40.584 40.800 -0.221 0.000 0.956 38 D HN 0.641 nan 8.370 nan 0.000 0.448 39 S N -1.206 114.366 115.700 -0.213 0.000 3.614 39 S HA -0.211 4.258 4.470 -0.002 0.000 0.360 39 S C 1.308 175.853 174.600 -0.092 0.000 1.023 39 S CA 0.569 58.686 58.200 -0.139 0.000 1.114 39 S CB -1.736 61.387 63.200 -0.128 0.000 0.907 39 S HN 0.238 nan 8.310 nan 0.000 0.470 40 S N 1.062 116.711 115.700 -0.085 0.000 2.383 40 S HA -0.160 4.308 4.470 -0.002 0.000 0.229 40 S C 2.154 176.726 174.600 -0.047 0.000 1.030 40 S CA 1.497 59.662 58.200 -0.059 0.000 1.002 40 S CB -0.228 62.941 63.200 -0.051 0.000 0.829 40 S HN 1.059 nan 8.310 nan 0.000 0.467 41 S N 0.963 116.636 115.700 -0.045 0.000 2.481 41 S HA 0.073 4.542 4.470 -0.002 0.000 0.231 41 S C 1.220 175.798 174.600 -0.037 0.000 0.996 41 S CA 0.493 58.672 58.200 -0.036 0.000 0.942 41 S CB -0.247 62.935 63.200 -0.029 0.000 0.768 41 S HN 0.436 nan 8.310 nan 0.000 0.520 42 K N 0.580 120.953 120.400 -0.044 0.000 2.417 42 K HA 0.224 4.543 4.320 -0.002 0.000 0.196 42 K C -0.440 176.136 176.600 -0.040 0.000 1.023 42 K CA -0.238 56.023 56.287 -0.044 0.000 1.122 42 K CB 0.018 32.487 32.500 -0.051 0.000 0.850 42 K HN 0.088 nan 8.250 nan 0.000 0.521 43 K N 1.185 121.562 120.400 -0.039 0.000 3.689 43 K HA -0.120 4.198 4.320 -0.002 0.000 0.276 43 K C -2.776 173.803 176.600 -0.035 0.000 0.932 43 K CA 0.160 56.425 56.287 -0.037 0.000 0.758 43 K CB -1.505 30.973 32.500 -0.036 0.000 1.500 43 K HN 0.229 nan 8.250 nan 0.000 0.448 44 P HA 0.057 nan 4.420 nan 0.000 0.272 44 P C 1.032 178.313 177.300 -0.032 0.000 1.223 44 P CA -0.489 62.608 63.100 -0.006 0.000 0.784 44 P CB 0.689 32.399 31.700 0.018 0.000 0.923 45 M N 1.164 120.734 119.600 -0.049 0.000 2.132 45 M HA 0.018 4.497 4.480 -0.002 0.000 0.263 45 M C -0.286 175.813 176.300 -0.336 0.000 1.065 45 M CA 1.622 56.791 55.300 -0.218 0.000 1.122 45 M CB 0.002 32.416 32.600 -0.311 0.000 1.365 45 M HN 0.130 nan 8.290 nan 0.000 0.411 46 F N 1.101 121.045 119.950 -0.010 0.000 2.399 46 F HA 0.281 4.808 4.527 -0.001 0.000 0.334 46 F C 1.023 176.812 175.800 -0.019 0.000 1.097 46 F CA -0.872 57.122 58.000 -0.010 0.000 1.076 46 F CB 1.036 40.034 39.000 -0.002 0.000 1.162 46 F HN 0.081 nan 8.300 nan 0.000 0.495 47 T N 0.362 115.018 114.554 0.170 0.000 2.802 47 T HA 0.069 4.418 4.350 -0.002 0.000 0.305 47 T C 1.123 175.869 174.700 0.076 0.000 1.053 47 T CA -0.699 61.450 62.100 0.082 0.000 1.058 47 T CB 0.683 69.583 68.868 0.054 0.000 0.988 47 T HN 0.587 nan 8.240 nan 0.000 0.539 48 L N 0.813 122.050 121.223 0.023 0.000 2.043 48 L HA -0.070 4.268 4.340 -0.002 0.000 0.212 48 L C 2.029 178.900 176.870 0.001 0.000 1.075 48 L CA 1.992 56.830 54.840 -0.004 0.000 0.752 48 L CB -1.176 40.862 42.059 -0.036 0.000 0.891 48 L HN 0.731 nan 8.230 nan 0.000 0.432 49 D N -0.477 119.930 120.400 0.011 0.000 2.117 49 D HA -0.180 4.459 4.640 -0.002 0.000 0.197 49 D C 2.104 178.409 176.300 0.008 0.000 0.987 49 D CA 1.387 55.392 54.000 0.008 0.000 0.829 49 D CB -0.023 40.785 40.800 0.013 0.000 0.961 49 D HN 0.536 nan 8.370 nan 0.000 0.460 50 E N 0.395 120.619 120.200 0.040 0.000 2.077 50 E HA -0.115 4.234 4.350 -0.002 0.000 0.193 50 E C 2.231 178.802 176.600 -0.049 0.000 0.989 50 E CA 0.649 57.074 56.400 0.041 0.000 0.800 50 E CB 0.050 29.859 29.700 0.182 0.000 0.746 50 E HN 0.217 nan 8.360 nan 0.000 0.452 51 R N 0.324 120.805 120.500 -0.032 0.000 2.092 51 R HA -0.086 4.253 4.340 -0.002 0.000 0.231 51 R C 2.429 178.663 176.300 -0.110 0.000 1.119 51 R CA 0.922 56.965 56.100 -0.095 0.000 0.970 51 R CB -0.280 30.009 30.300 -0.018 0.000 0.864 51 R HN 0.048 nan 8.270 nan 0.000 0.440 52 V N 1.020 120.888 119.914 -0.077 0.000 2.343 52 V HA -0.238 3.881 4.120 -0.002 0.000 0.247 52 V C 2.420 178.462 176.094 -0.088 0.000 1.051 52 V CA 1.997 64.246 62.300 -0.085 0.000 1.036 52 V CB -0.601 31.193 31.823 -0.048 0.000 0.654 52 V HN 0.408 nan 8.190 nan 0.000 0.451 53 A N -0.382 122.396 122.820 -0.070 0.000 1.902 53 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 53 A C 2.207 179.737 177.584 -0.090 0.000 1.181 53 A CA 1.705 53.703 52.037 -0.064 0.000 0.623 53 A CB -0.510 18.465 19.000 -0.042 0.000 0.818 53 A HN 0.491 nan 8.150 nan 0.000 0.443 54 L N -0.774 120.373 121.223 -0.128 0.000 2.017 54 L HA -0.211 4.127 4.340 -0.002 0.000 0.208 54 L C 3.122 179.906 176.870 -0.143 0.000 1.073 54 L CA 1.181 55.929 54.840 -0.152 0.000 0.745 54 L CB -0.572 41.345 42.059 -0.237 0.000 0.894 54 L HN 0.439 nan 8.230 nan 0.000 0.432 55 A N -0.002 122.716 122.820 -0.169 0.000 1.933 55 A HA -0.221 4.098 4.320 -0.002 0.000 0.218 55 A C 2.308 179.801 177.584 -0.152 0.000 1.175 55 A CA 1.681 53.597 52.037 -0.202 0.000 0.628 55 A CB -0.357 18.453 19.000 -0.317 0.000 0.814 55 A HN 0.324 nan 8.150 nan 0.000 0.444 56 K N -0.153 120.175 120.400 -0.120 0.000 2.063 56 K HA -0.153 4.166 4.320 -0.002 0.000 0.208 56 K C 2.083 178.641 176.600 -0.069 0.000 1.048 56 K CA 1.700 57.936 56.287 -0.084 0.000 0.928 56 K CB -0.171 32.292 32.500 -0.062 0.000 0.713 56 K HN 0.428 nan 8.250 nan 0.000 0.442 57 K N 0.430 120.789 120.400 -0.070 0.000 2.057 57 K HA -0.105 4.214 4.320 -0.002 0.000 0.207 57 K C 2.040 178.605 176.600 -0.057 0.000 1.049 57 K CA 1.204 57.457 56.287 -0.056 0.000 0.931 57 K CB -0.027 32.440 32.500 -0.056 0.000 0.714 57 K HN -0.052 nan 8.250 nan 0.000 0.440 58 V N 1.125 120.996 119.914 -0.072 0.000 2.591 58 V HA -0.149 3.970 4.120 -0.002 0.000 0.249 58 V C 2.131 178.189 176.094 -0.060 0.000 1.053 58 V CA 2.079 64.338 62.300 -0.067 0.000 1.068 58 V CB -0.273 31.503 31.823 -0.079 0.000 0.689 58 V HN 0.525 nan 8.190 nan 0.000 0.462 59 T N -2.562 111.950 114.554 -0.070 0.000 3.086 59 T HA 0.272 4.621 4.350 -0.002 0.000 0.250 59 T C 1.742 176.413 174.700 -0.048 0.000 1.074 59 T CA 0.681 62.744 62.100 -0.061 0.000 0.988 59 T CB 0.324 69.143 68.868 -0.081 0.000 0.988 59 T HN 0.332 nan 8.240 nan 0.000 0.530 60 A N 3.213 126.008 122.820 -0.043 0.000 1.917 60 A HA -0.005 4.314 4.320 -0.002 0.000 0.219 60 A C 0.431 178.001 177.584 -0.023 0.000 1.182 60 A CA 1.363 53.382 52.037 -0.031 0.000 0.633 60 A CB -1.755 17.229 19.000 -0.027 0.000 0.819 60 A HN 0.562 nan 8.150 nan 0.000 0.448 61 P HA 0.031 nan 4.420 nan 0.000 0.226 61 P C -0.068 177.224 177.300 -0.014 0.000 1.153 61 P CA 0.656 63.748 63.100 -0.014 0.000 0.777 61 P CB -0.117 31.577 31.700 -0.011 0.000 0.794 62 L N 0.692 121.903 121.223 -0.020 0.000 2.282 62 L HA 0.249 4.588 4.340 -0.002 0.000 0.287 62 L C 1.831 178.687 176.870 -0.024 0.000 1.075 62 L CA -0.400 54.426 54.840 -0.022 0.000 0.839 62 L CB 0.741 42.783 42.059 -0.029 0.000 1.219 62 L HN -0.108 nan 8.230 nan 0.000 0.434 63 K N 3.080 123.473 120.400 -0.012 0.000 2.147 63 K HA -0.157 4.162 4.320 -0.002 0.000 0.205 63 K C 1.301 177.902 176.600 0.003 0.000 1.049 63 K CA 1.614 57.901 56.287 -0.000 0.000 0.936 63 K CB 0.212 32.717 32.500 0.009 0.000 0.722 63 K HN 0.724 nan 8.250 nan 0.000 0.446 64 N N 0.293 118.983 118.700 -0.016 0.000 2.251 64 N HA 0.017 4.756 4.740 -0.002 0.000 0.217 64 N C -0.834 174.539 175.510 -0.228 0.000 1.124 64 N CA -0.216 52.816 53.050 -0.029 0.000 0.843 64 N CB 0.522 39.022 38.487 0.022 0.000 1.024 64 N HN -0.106 nan 8.380 nan 0.000 0.501 65 V N 0.768 120.579 119.914 -0.172 0.000 2.427 65 V HA 0.322 4.441 4.120 -0.002 0.000 0.286 65 V C -0.093 175.897 176.094 -0.173 0.000 1.034 65 V CA -0.795 61.378 62.300 -0.212 0.000 0.893 65 V CB 1.611 33.368 31.823 -0.109 0.000 0.982 65 V HN 0.282 nan 8.190 nan 0.000 0.452 66 E N 3.711 123.790 120.200 -0.201 0.000 2.210 66 E HA 0.582 4.931 4.350 -0.002 0.000 0.266 66 E C -1.689 174.875 176.600 -0.060 0.000 0.883 66 E CA -0.580 55.785 56.400 -0.060 0.000 0.761 66 E CB 2.193 31.939 29.700 0.077 0.000 1.156 66 E HN 0.454 nan 8.360 nan 0.000 0.412 67 V N 6.118 125.999 119.914 -0.055 0.000 2.383 67 V HA 0.401 4.520 4.120 -0.002 0.000 0.275 67 V C -0.154 175.927 176.094 -0.022 0.000 1.036 67 V CA -0.435 61.816 62.300 -0.081 0.000 0.889 67 V CB 0.854 32.606 31.823 -0.118 0.000 0.985 67 V HN 0.616 nan 8.190 nan 0.000 0.459 68 L N 4.127 125.353 121.223 0.006 0.000 2.436 68 L HA 0.714 5.053 4.340 -0.002 0.000 0.268 68 L C 0.541 177.447 176.870 0.059 0.000 0.974 68 L CA -0.513 54.378 54.840 0.085 0.000 0.826 68 L CB 2.203 44.398 42.059 0.227 0.000 1.291 68 L HN 0.727 nan 8.230 nan 0.000 0.406 69 G N 1.783 110.615 108.800 0.053 0.000 2.448 69 G HA2 0.638 4.597 3.960 -0.002 0.000 0.285 69 G HA3 0.638 4.597 3.960 -0.002 0.000 0.285 69 G C -1.142 173.782 174.900 0.041 0.000 1.176 69 G CA -0.193 44.911 45.100 0.005 0.000 0.852 69 G HN 0.540 nan 8.290 nan 0.000 0.530 70 F N -1.019 118.757 119.950 -0.289 0.000 2.619 70 F HA 0.635 5.161 4.527 -0.001 0.000 0.308 70 F C 0.191 175.885 175.800 -0.178 0.000 1.097 70 F CA -1.103 56.710 58.000 -0.312 0.000 0.953 70 F CB 1.720 40.196 39.000 -0.874 0.000 1.287 70 F HN 0.242 nan 8.300 nan 0.000 0.446 71 S N 0.054 115.708 115.700 -0.077 0.000 2.559 71 S HA 0.058 4.527 4.470 -0.002 0.000 0.226 71 S C 0.254 174.865 174.600 0.018 0.000 1.000 71 S CA -0.271 57.853 58.200 -0.128 0.000 0.948 71 S CB -0.247 62.922 63.200 -0.051 0.000 0.870 71 S HN 0.775 nan 8.310 nan 0.000 0.497 72 E N 1.057 121.399 120.200 0.237 0.000 2.700 72 E HA 0.336 4.685 4.350 -0.002 0.000 0.253 72 E C -0.224 176.558 176.600 0.302 0.000 1.175 72 E CA -0.890 55.652 56.400 0.237 0.000 1.010 72 E CB 0.276 30.122 29.700 0.243 0.000 1.284 72 E HN 0.048 nan 8.360 nan 0.000 0.557 73 L N 1.586 122.938 121.223 0.214 0.000 2.559 73 L HA -0.079 4.260 4.340 -0.002 0.000 0.274 73 L C 1.632 178.650 176.870 0.248 0.000 1.205 73 L CA 0.363 55.322 54.840 0.198 0.000 0.907 73 L CB 0.200 42.330 42.059 0.118 0.000 1.153 73 L HN 0.654 nan 8.230 nan 0.000 0.490 74 M N 3.886 123.652 119.600 0.276 0.000 2.082 74 M HA -0.236 4.242 4.480 -0.002 0.000 0.258 74 M C 1.833 178.155 176.300 0.037 0.000 1.069 74 M CA 2.247 57.620 55.300 0.121 0.000 1.102 74 M CB -0.531 32.167 32.600 0.163 0.000 1.336 74 M HN 0.913 nan 8.290 nan 0.000 0.404 75 A N 0.040 122.891 122.820 0.051 0.000 1.940 75 A HA -0.192 4.127 4.320 -0.002 0.000 0.219 75 A C 1.875 179.471 177.584 0.019 0.000 1.176 75 A CA 1.757 53.804 52.037 0.017 0.000 0.631 75 A CB -0.646 18.355 19.000 0.002 0.000 0.814 75 A HN 0.559 nan 8.150 nan 0.000 0.446 76 E N -1.118 119.115 120.200 0.055 0.000 2.072 76 E HA -0.141 4.208 4.350 -0.002 0.000 0.191 76 E C 1.768 178.403 176.600 0.058 0.000 0.985 76 E CA 0.983 57.413 56.400 0.050 0.000 0.801 76 E CB -0.506 29.242 29.700 0.080 0.000 0.750 76 E HN 0.700 nan 8.360 nan 0.000 0.452 77 F N 1.736 121.643 119.950 -0.072 0.000 2.134 77 F HA -0.191 4.335 4.527 -0.002 0.000 0.299 77 F C 2.266 178.032 175.800 -0.056 0.000 1.097 77 F CA 1.598 59.537 58.000 -0.101 0.000 1.264 77 F CB -0.256 38.493 39.000 -0.418 0.000 1.001 77 F HN -0.013 nan 8.300 nan 0.000 0.479 78 A N 0.182 122.993 122.820 -0.015 0.000 1.902 78 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 78 A C 2.204 179.726 177.584 -0.102 0.000 1.181 78 A CA 1.925 53.919 52.037 -0.072 0.000 0.623 78 A CB -0.667 18.309 19.000 -0.039 0.000 0.818 78 A HN 0.472 nan 8.150 nan 0.000 0.443 79 K N -0.262 120.085 120.400 -0.089 0.000 2.026 79 K HA -0.161 4.158 4.320 -0.002 0.000 0.208 79 K C 2.195 178.706 176.600 -0.149 0.000 1.048 79 K CA 1.632 57.860 56.287 -0.097 0.000 0.929 79 K CB -0.185 32.271 32.500 -0.074 0.000 0.713 79 K HN 0.481 nan 8.250 nan 0.000 0.439 80 K N 0.426 120.705 120.400 -0.201 0.000 2.113 80 K HA -0.192 4.127 4.320 -0.002 0.000 0.208 80 K C 1.377 177.682 176.600 -0.491 0.000 1.047 80 K CA 1.448 57.537 56.287 -0.331 0.000 0.928 80 K CB 0.016 32.279 32.500 -0.396 0.000 0.716 80 K HN 0.334 nan 8.250 nan 0.000 0.446 81 H N 0.285 119.145 119.070 -0.351 0.000 2.529 81 H HA 0.114 4.668 4.556 -0.002 0.000 0.277 81 H C -0.173 175.031 175.328 -0.207 0.000 1.004 81 H CA 0.111 55.969 56.048 -0.318 0.000 1.167 81 H CB 0.304 29.797 29.762 -0.448 0.000 1.445 81 H HN 0.301 nan 8.280 nan 0.000 0.554 82 N N 0.407 119.040 118.700 -0.112 0.000 2.740 82 N HA -0.154 4.585 4.740 -0.002 0.000 0.248 82 N C 0.024 175.496 175.510 -0.064 0.000 1.062 82 N CA 0.720 53.718 53.050 -0.086 0.000 0.704 82 N CB -1.288 37.147 38.487 -0.086 0.000 0.968 82 N HN 0.379 nan 8.380 nan 0.000 0.547 83 A N 0.737 123.519 122.820 -0.063 0.000 2.327 83 A HA 0.539 4.858 4.320 -0.002 0.000 0.283 83 A C 1.159 178.697 177.584 -0.078 0.000 1.127 83 A CA -0.206 51.792 52.037 -0.065 0.000 0.810 83 A CB 0.408 19.370 19.000 -0.063 0.000 1.066 83 A HN 0.420 nan 8.150 nan 0.000 0.492 84 N N 0.286 118.930 118.700 -0.094 0.000 2.159 84 N HA 0.251 4.990 4.740 -0.002 0.000 0.217 84 N C -0.589 174.844 175.510 -0.128 0.000 1.223 84 N CA 0.112 53.107 53.050 -0.092 0.000 0.896 84 N CB 0.320 38.764 38.487 -0.071 0.000 1.064 84 N HN 0.458 nan 8.380 nan 0.000 0.518 85 I N 0.879 121.337 120.570 -0.187 0.000 2.607 85 I HA 0.323 4.492 4.170 -0.002 0.000 0.290 85 I C -1.432 174.533 176.117 -0.252 0.000 1.129 85 I CA -0.889 60.251 61.300 -0.267 0.000 1.042 85 I CB 3.017 40.727 38.000 -0.484 0.000 1.242 85 I HN -0.044 nan 8.210 nan 0.000 0.421 86 L N 7.208 128.303 121.223 -0.214 0.000 2.313 86 L HA 0.669 5.007 4.340 -0.002 0.000 0.283 86 L C -1.195 175.547 176.870 -0.213 0.000 1.013 86 L CA -0.606 54.138 54.840 -0.160 0.000 0.816 86 L CB 1.674 43.662 42.059 -0.119 0.000 1.236 86 L HN 0.312 nan 8.230 nan 0.000 0.419 87 V N 5.387 125.227 119.914 -0.124 0.000 2.435 87 V HA 0.682 4.801 4.120 -0.002 0.000 0.290 87 V C -0.158 175.935 176.094 -0.000 0.000 1.030 87 V CA -0.682 61.539 62.300 -0.131 0.000 0.881 87 V CB 1.567 33.335 31.823 -0.092 0.000 0.983 87 V HN 0.732 nan 8.190 nan 0.000 0.445 88 R N 2.028 122.491 120.500 -0.062 0.000 2.774 88 R HA 0.614 4.953 4.340 -0.002 0.000 0.272 88 R C -0.082 176.386 176.300 0.280 0.000 1.000 88 R CA -0.573 55.647 56.100 0.200 0.000 0.906 88 R CB 2.266 32.722 30.300 0.260 0.000 1.227 88 R HN 0.862 nan 8.270 nan 0.000 0.468 89 G N 0.699 109.703 108.800 0.340 0.000 2.451 89 G HA2 0.596 4.554 3.960 -0.002 0.000 0.303 89 G HA3 0.596 4.554 3.960 -0.002 0.000 0.303 89 G C -0.726 174.352 174.900 0.296 0.000 1.166 89 G CA -0.549 44.726 45.100 0.291 0.000 0.884 89 G HN 0.284 nan 8.290 nan 0.000 0.514 90 L N 1.467 122.831 121.223 0.235 0.000 2.427 90 L HA 0.357 4.696 4.340 -0.002 0.000 0.264 90 L C 1.310 178.268 176.870 0.146 0.000 0.989 90 L CA -0.616 54.329 54.840 0.175 0.000 0.865 90 L CB 2.094 44.244 42.059 0.153 0.000 1.209 90 L HN 0.650 nan 8.230 nan 0.000 0.430 91 R N 0.699 121.277 120.500 0.130 0.000 2.119 91 R HA 0.053 4.392 4.340 -0.002 0.000 0.222 91 R C 0.577 176.936 176.300 0.099 0.000 1.088 91 R CA 0.864 57.029 56.100 0.109 0.000 0.984 91 R CB 0.240 30.594 30.300 0.091 0.000 0.884 91 R HN 0.709 nan 8.270 nan 0.000 0.447 92 S N -2.063 113.695 115.700 0.098 0.000 2.655 92 S HA 0.074 4.542 4.470 -0.002 0.000 0.266 92 S C 0.950 175.600 174.600 0.084 0.000 1.149 92 S CA -0.423 57.825 58.200 0.081 0.000 0.818 92 S CB 0.850 64.095 63.200 0.075 0.000 1.130 92 S HN -0.110 nan 8.310 nan 0.000 0.476 93 V N -0.156 119.792 119.914 0.057 0.000 2.453 93 V HA -0.108 4.011 4.120 -0.002 0.000 0.252 93 V C 2.113 178.262 176.094 0.092 0.000 1.068 93 V CA 2.388 64.716 62.300 0.048 0.000 1.070 93 V CB -1.910 29.911 31.823 -0.004 0.000 0.664 93 V HN 0.802 nan 8.190 nan 0.000 0.461 94 S N 0.381 116.131 115.700 0.083 0.000 2.442 94 S HA -0.151 4.318 4.470 -0.002 0.000 0.236 94 S C 1.541 176.217 174.600 0.128 0.000 1.007 94 S CA 1.510 59.765 58.200 0.092 0.000 0.965 94 S CB -0.502 62.740 63.200 0.069 0.000 0.773 94 S HN 0.693 nan 8.310 nan 0.000 0.504 95 D N 0.234 120.718 120.400 0.139 0.000 2.347 95 D HA 0.094 4.732 4.640 -0.002 0.000 0.215 95 D C 1.265 177.659 176.300 0.157 0.000 0.976 95 D CA 0.119 54.210 54.000 0.152 0.000 0.884 95 D CB -0.179 40.705 40.800 0.139 0.000 0.915 95 D HN 0.367 nan 8.370 nan 0.000 0.526 96 F N 1.758 121.721 119.950 0.021 0.000 2.102 96 F HA -0.138 4.388 4.527 -0.002 0.000 0.298 96 F C 2.220 178.062 175.800 0.070 0.000 1.105 96 F CA 1.440 59.420 58.000 -0.034 0.000 1.239 96 F CB 0.100 39.044 39.000 -0.092 0.000 0.991 96 F HN -0.122 nan 8.300 nan 0.000 0.474 97 E N -0.799 119.581 120.200 0.299 0.000 2.049 97 E HA -0.353 3.996 4.350 -0.002 0.000 0.198 97 E C 2.246 179.032 176.600 0.309 0.000 1.007 97 E CA 1.925 58.540 56.400 0.358 0.000 0.809 97 E CB -0.680 29.215 29.700 0.326 0.000 0.749 97 E HN 0.585 nan 8.360 nan 0.000 0.450 98 Y N 1.497 121.848 120.300 0.085 0.000 2.242 98 Y HA -0.132 4.417 4.550 -0.002 0.000 0.291 98 Y C 2.056 177.953 175.900 -0.005 0.000 1.137 98 Y CA 1.523 59.649 58.100 0.043 0.000 1.181 98 Y CB -0.007 38.476 38.460 0.038 0.000 0.989 98 Y HN 0.053 nan 8.280 nan 0.000 0.527 99 E N -0.754 119.377 120.200 -0.114 0.000 2.110 99 E HA -0.248 4.101 4.350 -0.002 0.000 0.193 99 E C 1.915 178.357 176.600 -0.264 0.000 0.988 99 E CA 1.306 57.562 56.400 -0.240 0.000 0.804 99 E CB -1.062 28.422 29.700 -0.360 0.000 0.745 99 E HN 0.736 nan 8.360 nan 0.000 0.458 100 W N 2.238 123.166 121.300 -0.621 0.000 2.358 100 W HA -0.162 4.497 4.660 -0.002 0.000 0.303 100 W C 2.018 178.401 176.519 -0.226 0.000 1.208 100 W CA 1.705 58.747 57.345 -0.506 0.000 1.274 100 W CB -0.302 28.775 29.460 -0.639 0.000 1.138 100 W HN 0.056 nan 8.180 nan 0.000 0.515 101 Q N -0.161 119.445 119.800 -0.324 0.000 2.050 101 Q HA -0.229 4.110 4.340 -0.002 0.000 0.202 101 Q C 2.220 178.010 176.000 -0.350 0.000 0.980 101 Q CA 1.854 57.381 55.803 -0.461 0.000 0.840 101 Q CB -0.857 27.756 28.738 -0.208 0.000 0.898 101 Q HN 0.285 nan 8.270 nan 0.000 0.424 102 L N 0.728 121.734 121.223 -0.362 0.000 2.046 102 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 102 L C 2.154 178.931 176.870 -0.156 0.000 1.077 102 L CA 2.162 56.820 54.840 -0.304 0.000 0.747 102 L CB -0.932 40.863 42.059 -0.440 0.000 0.896 102 L HN 0.158 nan 8.230 nan 0.000 0.432 103 A N -0.770 121.992 122.820 -0.098 0.000 1.902 103 A HA -0.202 4.116 4.320 -0.002 0.000 0.217 103 A C 2.148 179.705 177.584 -0.046 0.000 1.181 103 A CA 1.767 53.806 52.037 0.004 0.000 0.623 103 A CB -0.707 18.390 19.000 0.162 0.000 0.818 103 A HN 0.616 nan 8.150 nan 0.000 0.443 104 N N -0.938 117.676 118.700 -0.143 0.000 2.142 104 N HA -0.150 4.589 4.740 -0.002 0.000 0.186 104 N C 1.756 177.211 175.510 -0.092 0.000 1.023 104 N CA 1.778 54.740 53.050 -0.146 0.000 0.852 104 N CB -0.298 38.006 38.487 -0.306 0.000 0.998 104 N HN 0.492 nan 8.380 nan 0.000 0.424 105 M N 1.585 121.116 119.600 -0.116 0.000 2.080 105 M HA -0.099 4.380 4.480 -0.002 0.000 0.260 105 M C 1.424 177.733 176.300 0.015 0.000 1.068 105 M CA 1.422 56.697 55.300 -0.043 0.000 1.109 105 M CB -0.183 32.378 32.600 -0.065 0.000 1.342 105 M HN 0.021 nan 8.290 nan 0.000 0.405 106 N N -0.419 118.271 118.700 -0.018 0.000 2.223 106 N HA -0.168 4.571 4.740 -0.002 0.000 0.185 106 N C 1.744 177.247 175.510 -0.010 0.000 1.016 106 N CA 1.128 54.170 53.050 -0.012 0.000 0.863 106 N CB -0.446 38.027 38.487 -0.023 0.000 0.983 106 N HN 0.336 nan 8.380 nan 0.000 0.429 107 R N 0.342 120.843 120.500 0.002 0.000 2.096 107 R HA -0.134 4.205 4.340 -0.002 0.000 0.235 107 R C 2.198 178.510 176.300 0.021 0.000 1.127 107 R CA 1.516 57.622 56.100 0.009 0.000 0.968 107 R CB -0.538 29.774 30.300 0.021 0.000 0.861 107 R HN 0.389 nan 8.270 nan 0.000 0.440 108 H N -0.266 118.784 119.070 -0.033 0.000 2.363 108 H HA 0.025 4.580 4.556 -0.002 0.000 0.301 108 H C 1.689 177.005 175.328 -0.021 0.000 1.074 108 H CA 2.072 58.104 56.048 -0.027 0.000 1.354 108 H CB -0.119 29.623 29.762 -0.033 0.000 1.397 108 H HN 0.231 nan 8.280 nan 0.000 0.516 109 L N -0.800 120.323 121.223 -0.167 0.000 2.093 109 L HA -0.023 4.316 4.340 -0.002 0.000 0.208 109 L C 1.066 177.834 176.870 -0.170 0.000 1.085 109 L CA 0.978 55.693 54.840 -0.209 0.000 0.755 109 L CB 0.034 42.067 42.059 -0.042 0.000 0.904 109 L HN 0.354 nan 8.230 nan 0.000 0.435 110 M N -0.547 118.986 119.600 -0.111 0.000 2.060 110 M HA 0.230 4.709 4.480 -0.002 0.000 0.231 110 M C -2.200 174.061 176.300 -0.065 0.000 0.936 110 M CA -1.554 53.696 55.300 -0.085 0.000 0.981 110 M CB 1.621 34.184 32.600 -0.062 0.000 2.216 110 M HN -0.243 nan 8.290 nan 0.000 0.399 111 P HA -0.177 nan 4.420 nan 0.000 0.219 111 P C 0.635 177.917 177.300 -0.031 0.000 1.146 111 P CA 1.243 64.319 63.100 -0.040 0.000 0.808 111 P CB -0.010 31.668 31.700 -0.037 0.000 0.779 112 K N -1.060 119.316 120.400 -0.039 0.000 2.418 112 K HA 0.052 4.371 4.320 -0.002 0.000 0.195 112 K C 0.665 177.240 176.600 -0.042 0.000 1.035 112 K CA 0.066 56.331 56.287 -0.036 0.000 1.003 112 K CB -0.824 31.653 32.500 -0.038 0.000 0.793 112 K HN 0.192 nan 8.250 nan 0.000 0.494 113 L N 3.160 124.354 121.223 -0.048 0.000 2.281 113 L HA 0.157 4.496 4.340 -0.002 0.000 0.285 113 L C -0.404 176.431 176.870 -0.057 0.000 1.074 113 L CA 0.111 54.915 54.840 -0.060 0.000 0.817 113 L CB 0.648 42.670 42.059 -0.061 0.000 1.168 113 L HN -0.016 nan 8.230 nan 0.000 0.434 114 E N 3.413 123.571 120.200 -0.071 0.000 2.216 114 E HA 0.306 4.654 4.350 -0.002 0.000 0.279 114 E C -0.679 175.853 176.600 -0.115 0.000 0.997 114 E CA -0.328 56.033 56.400 -0.064 0.000 0.817 114 E CB 1.517 31.188 29.700 -0.048 0.000 1.096 114 E HN 0.589 nan 8.360 nan 0.000 0.393 115 S N 1.262 116.891 115.700 -0.117 0.000 2.508 115 S HA 0.418 4.887 4.470 -0.002 0.000 0.284 115 S C -0.348 174.010 174.600 -0.404 0.000 1.192 115 S CA -0.637 57.400 58.200 -0.272 0.000 1.070 115 S CB 1.535 64.610 63.200 -0.208 0.000 1.004 115 S HN 0.343 nan 8.310 nan 0.000 0.493 116 V N 4.029 123.578 119.914 -0.609 0.000 2.876 116 V HA 0.754 4.873 4.120 -0.002 0.000 0.312 116 V C -2.009 173.638 176.094 -0.745 0.000 1.085 116 V CA -0.806 61.212 62.300 -0.469 0.000 0.945 116 V CB 1.631 33.389 31.823 -0.109 0.000 1.017 116 V HN 0.777 nan 8.190 nan 0.000 0.428 117 F N 5.437 125.438 119.950 0.085 0.000 2.520 117 F HA 0.791 5.317 4.527 -0.002 0.000 0.322 117 F C -0.481 175.368 175.800 0.081 0.000 1.103 117 F CA -0.770 57.280 58.000 0.082 0.000 0.926 117 F CB 1.892 40.947 39.000 0.092 0.000 1.154 117 F HN 0.236 nan 8.300 nan 0.000 0.453 118 L N 3.511 124.864 121.223 0.218 0.000 2.342 118 L HA 0.557 4.896 4.340 -0.002 0.000 0.271 118 L C -0.425 176.544 176.870 0.165 0.000 1.008 118 L CA -0.656 54.273 54.840 0.149 0.000 0.818 118 L CB 1.850 43.952 42.059 0.071 0.000 1.296 118 L HN 0.452 nan 8.230 nan 0.000 0.427 119 I N 4.233 124.884 120.570 0.135 0.000 2.331 119 I HA 0.321 4.490 4.170 -0.002 0.000 0.292 119 I C -1.942 174.245 176.117 0.116 0.000 0.998 119 I CA -1.737 59.639 61.300 0.126 0.000 1.267 119 I CB 1.533 39.596 38.000 0.105 0.000 1.386 119 I HN 0.383 nan 8.210 nan 0.000 0.476 120 P HA 0.092 nan 4.420 nan 0.000 0.272 120 P C -0.381 177.004 177.300 0.141 0.000 1.230 120 P CA -0.312 62.887 63.100 0.166 0.000 0.788 120 P CB 0.406 32.223 31.700 0.194 0.000 0.949 121 S N 0.991 116.790 115.700 0.165 0.000 2.554 121 S HA -0.091 4.378 4.470 -0.002 0.000 0.290 121 S C 1.569 176.137 174.600 -0.054 0.000 1.309 121 S CA 0.100 58.316 58.200 0.027 0.000 1.047 121 S CB -0.150 63.019 63.200 -0.052 0.000 0.828 121 S HN 0.543 nan 8.310 nan 0.000 0.509 122 E N 2.743 122.903 120.200 -0.067 0.000 2.233 122 E HA -0.267 4.081 4.350 -0.002 0.000 0.199 122 E C 1.279 177.812 176.600 -0.112 0.000 1.004 122 E CA 1.439 57.813 56.400 -0.044 0.000 0.819 122 E CB -0.224 29.460 29.700 -0.027 0.000 0.738 122 E HN 0.604 nan 8.360 nan 0.000 0.478 123 K N -0.185 119.975 120.400 -0.399 0.000 2.209 123 K HA -0.127 4.191 4.320 -0.002 0.000 0.204 123 K C 1.042 177.263 176.600 -0.632 0.000 1.048 123 K CA 1.717 57.584 56.287 -0.700 0.000 0.940 123 K CB -0.117 31.473 32.500 -1.518 0.000 0.729 123 K HN 0.432 nan 8.250 nan 0.000 0.451 124 W N -1.059 120.173 121.300 -0.113 0.000 2.725 124 W HA 0.211 4.870 4.660 -0.002 0.000 0.336 124 W C 1.853 178.131 176.519 -0.401 0.000 1.012 124 W CA -0.641 56.511 57.345 -0.321 0.000 1.566 124 W CB 0.231 29.598 29.460 -0.156 0.000 1.068 124 W HN -0.167 nan 8.180 nan 0.000 0.546 125 S N 1.413 117.093 115.700 -0.033 0.000 2.383 125 S HA -0.219 4.250 4.470 -0.002 0.000 0.229 125 S C 1.410 176.005 174.600 -0.008 0.000 1.030 125 S CA 1.817 60.032 58.200 0.026 0.000 1.002 125 S CB -0.557 62.697 63.200 0.091 0.000 0.829 125 S HN 0.460 nan 8.310 nan 0.000 0.467 126 F N 0.601 120.603 119.950 0.086 0.000 2.811 126 F HA 0.407 4.933 4.527 -0.002 0.000 0.301 126 F C 0.368 176.174 175.800 0.011 0.000 1.151 126 F CA -0.672 57.353 58.000 0.041 0.000 1.412 126 F CB -0.773 38.242 39.000 0.026 0.000 1.113 126 F HN -0.043 nan 8.300 nan 0.000 0.579 127 I N 1.804 122.135 120.570 -0.400 0.000 2.452 127 I HA 0.078 4.247 4.170 -0.002 0.000 0.287 127 I C 0.490 176.536 176.117 -0.119 0.000 1.079 127 I CA -0.217 60.907 61.300 -0.292 0.000 1.387 127 I CB 0.673 38.496 38.000 -0.296 0.000 1.404 127 I HN 0.226 nan 8.210 nan 0.000 0.522 128 S N 4.297 119.952 115.700 -0.076 0.000 2.449 128 S HA 0.183 4.651 4.470 -0.002 0.000 0.310 128 S C 0.898 175.469 174.600 -0.048 0.000 1.096 128 S CA -0.565 57.610 58.200 -0.042 0.000 1.095 128 S CB 1.796 64.990 63.200 -0.010 0.000 1.007 128 S HN 0.676 nan 8.310 nan 0.000 0.474 129 S N 3.786 119.471 115.700 -0.026 0.000 2.370 129 S HA -0.144 4.325 4.470 -0.002 0.000 0.226 129 S C 2.076 176.686 174.600 0.018 0.000 1.033 129 S CA 2.380 60.585 58.200 0.008 0.000 1.011 129 S CB -0.833 62.392 63.200 0.041 0.000 0.852 129 S HN 1.004 nan 8.310 nan 0.000 0.457 130 S N 1.248 116.953 115.700 0.009 0.000 2.368 130 S HA -0.069 4.400 4.470 -0.002 0.000 0.225 130 S C 1.833 176.441 174.600 0.012 0.000 1.030 130 S CA 1.221 59.428 58.200 0.012 0.000 0.999 130 S CB -0.797 62.405 63.200 0.003 0.000 0.844 130 S HN 0.434 nan 8.310 nan 0.000 0.459 131 L N 1.857 123.078 121.223 -0.004 0.000 2.093 131 L HA 0.116 4.455 4.340 -0.002 0.000 0.208 131 L C 2.475 179.337 176.870 -0.013 0.000 1.085 131 L CA 1.182 56.016 54.840 -0.010 0.000 0.755 131 L CB -0.746 41.295 42.059 -0.029 0.000 0.904 131 L HN 0.223 nan 8.230 nan 0.000 0.435 132 V N -0.301 119.592 119.914 -0.035 0.000 2.332 132 V HA -0.331 3.788 4.120 -0.002 0.000 0.248 132 V C 2.543 178.681 176.094 0.072 0.000 1.055 132 V CA 2.042 64.343 62.300 0.003 0.000 1.038 132 V CB -0.665 31.172 31.823 0.022 0.000 0.651 132 V HN 0.455 nan 8.190 nan 0.000 0.450 133 K N -0.164 120.275 120.400 0.065 0.000 2.097 133 K HA -0.227 4.092 4.320 -0.002 0.000 0.206 133 K C 2.236 178.878 176.600 0.069 0.000 1.049 133 K CA 1.682 58.011 56.287 0.070 0.000 0.933 133 K CB -0.188 32.343 32.500 0.052 0.000 0.717 133 K HN 0.598 nan 8.250 nan 0.000 0.442 134 E N 0.918 121.162 120.200 0.074 0.000 2.077 134 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 134 E C 1.895 178.616 176.600 0.202 0.000 0.989 134 E CA 1.193 57.667 56.400 0.124 0.000 0.800 134 E CB 0.133 29.894 29.700 0.101 0.000 0.746 134 E HN 0.023 nan 8.360 nan 0.000 0.452 135 V N 1.379 121.378 119.914 0.141 0.000 2.295 135 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 135 V C 2.543 178.738 176.094 0.168 0.000 1.049 135 V CA 1.835 64.229 62.300 0.156 0.000 1.024 135 V CB -0.878 31.023 31.823 0.131 0.000 0.648 135 V HN 0.483 nan 8.190 nan 0.000 0.447 136 A N -0.140 122.762 122.820 0.137 0.000 1.917 136 A HA -0.276 4.042 4.320 -0.002 0.000 0.219 136 A C 2.357 179.981 177.584 0.066 0.000 1.182 136 A CA 2.057 54.159 52.037 0.109 0.000 0.633 136 A CB -0.572 18.491 19.000 0.105 0.000 0.819 136 A HN 0.514 nan 8.150 nan 0.000 0.448 137 R N -1.290 119.230 120.500 0.032 0.000 2.120 137 R HA -0.097 4.242 4.340 -0.002 0.000 0.234 137 R C 1.138 177.331 176.300 -0.179 0.000 1.123 137 R CA 1.304 57.350 56.100 -0.091 0.000 0.975 137 R CB -0.324 29.880 30.300 -0.161 0.000 0.866 137 R HN 0.667 nan 8.270 nan 0.000 0.446 138 H N -0.853 118.234 119.070 0.029 0.000 2.524 138 H HA 0.125 4.680 4.556 -0.002 0.000 0.280 138 H C 1.008 176.355 175.328 0.033 0.000 1.018 138 H CA 0.701 56.765 56.048 0.027 0.000 1.165 138 H CB 0.691 30.468 29.762 0.027 0.000 1.411 138 H HN 0.456 nan 8.280 nan 0.000 0.569 139 G N 0.999 109.864 108.800 0.109 0.000 2.153 139 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.252 139 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.252 139 G C 0.797 175.757 174.900 0.100 0.000 0.994 139 G CA 0.271 45.423 45.100 0.087 0.000 0.698 139 G HN 0.670 nan 8.290 nan 0.000 0.521 140 G N -0.633 108.244 108.800 0.127 0.000 2.507 140 G HA2 0.475 4.434 3.960 -0.002 0.000 0.271 140 G HA3 0.475 4.434 3.960 -0.002 0.000 0.271 140 G C -0.228 174.750 174.900 0.130 0.000 1.189 140 G CA 0.292 45.466 45.100 0.123 0.000 0.859 140 G HN 0.405 nan 8.290 nan 0.000 0.542 141 D N -0.116 120.357 120.400 0.122 0.000 2.358 141 D HA 0.117 4.756 4.640 -0.002 0.000 0.258 141 D C 1.307 177.710 176.300 0.171 0.000 1.223 141 D CA -0.244 53.821 54.000 0.108 0.000 0.886 141 D CB 0.414 41.252 40.800 0.063 0.000 1.120 141 D HN 0.310 nan 8.370 nan 0.000 0.482 142 I N 0.652 121.324 120.570 0.169 0.000 3.974 142 I HA 0.159 4.328 4.170 -0.002 0.000 0.334 142 I C 1.597 177.738 176.117 0.040 0.000 1.437 142 I CA -0.314 61.167 61.300 0.302 0.000 1.113 142 I CB 0.006 38.228 38.000 0.371 0.000 1.063 142 I HN 0.307 nan 8.210 nan 0.000 0.400 143 T N -0.248 114.269 114.554 -0.062 0.000 2.803 143 T HA -0.001 4.348 4.350 -0.002 0.000 0.269 143 T C -0.340 174.245 174.700 -0.191 0.000 1.052 143 T CA 1.322 63.369 62.100 -0.087 0.000 1.136 143 T CB -1.887 66.951 68.868 -0.049 0.000 0.864 143 T HN 0.290 nan 8.240 nan 0.000 0.467 144 P HA 0.106 nan 4.420 nan 0.000 0.226 144 P C 0.567 177.710 177.300 -0.262 0.000 1.153 144 P CA 0.618 63.475 63.100 -0.405 0.000 0.777 144 P CB -0.246 31.055 31.700 -0.665 0.000 0.794 145 F N -1.735 118.292 119.950 0.129 0.000 2.717 145 F HA 0.257 4.782 4.527 -0.002 0.000 0.295 145 F C 1.135 176.889 175.800 -0.077 0.000 1.117 145 F CA -0.003 58.036 58.000 0.067 0.000 1.361 145 F CB -0.259 38.795 39.000 0.089 0.000 1.112 145 F HN -0.245 nan 8.300 nan 0.000 0.594 146 L N 0.067 121.331 121.223 0.067 0.000 2.354 146 L HA 0.496 4.835 4.340 -0.002 0.000 0.264 146 L C -2.522 174.316 176.870 -0.054 0.000 1.008 146 L CA -2.337 52.501 54.840 -0.003 0.000 0.819 146 L CB 2.119 44.212 42.059 0.056 0.000 1.339 146 L HN -0.357 nan 8.230 nan 0.000 0.420 147 P HA 0.036 nan 4.420 nan 0.000 0.268 147 P C 0.261 177.539 177.300 -0.038 0.000 1.208 147 P CA -0.204 62.856 63.100 -0.068 0.000 0.777 147 P CB 0.663 32.321 31.700 -0.072 0.000 0.875 148 K N 3.166 123.548 120.400 -0.029 0.000 2.034 148 K HA -0.168 4.151 4.320 -0.002 0.000 0.214 148 K C -0.733 175.859 176.600 -0.013 0.000 1.051 148 K CA 2.373 58.651 56.287 -0.015 0.000 0.931 148 K CB -1.727 30.766 32.500 -0.012 0.000 0.715 148 K HN 0.523 nan 8.250 nan 0.000 0.446 149 P HA -0.068 nan 4.420 nan 0.000 0.221 149 P C 1.586 178.864 177.300 -0.037 0.000 1.150 149 P CA 0.916 64.000 63.100 -0.027 0.000 0.800 149 P CB 0.010 31.686 31.700 -0.039 0.000 0.787 150 V N 0.177 120.061 119.914 -0.050 0.000 2.323 150 V HA -0.178 3.941 4.120 -0.002 0.000 0.244 150 V C 2.573 178.669 176.094 0.003 0.000 1.041 150 V CA 2.437 64.696 62.300 -0.068 0.000 1.025 150 V CB -1.929 29.850 31.823 -0.075 0.000 0.656 150 V HN 0.140 nan 8.190 nan 0.000 0.451 151 T N -0.112 114.455 114.554 0.022 0.000 2.665 151 T HA -0.318 4.031 4.350 -0.002 0.000 0.268 151 T C 1.954 176.691 174.700 0.062 0.000 1.035 151 T CA 2.200 64.333 62.100 0.055 0.000 1.151 151 T CB -0.281 68.611 68.868 0.040 0.000 0.862 151 T HN 0.458 nan 8.240 nan 0.000 0.438 152 K N 0.873 121.297 120.400 0.040 0.000 2.044 152 K HA -0.123 4.196 4.320 -0.002 0.000 0.210 152 K C 2.491 179.135 176.600 0.072 0.000 1.049 152 K CA 1.471 57.785 56.287 0.045 0.000 0.927 152 K CB -0.356 32.160 32.500 0.026 0.000 0.713 152 K HN 0.303 nan 8.250 nan 0.000 0.443 153 A N 1.132 123.999 122.820 0.078 0.000 1.898 153 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 153 A C 2.034 179.796 177.584 0.296 0.000 1.181 153 A CA 1.258 53.390 52.037 0.158 0.000 0.620 153 A CB -0.560 18.488 19.000 0.079 0.000 0.819 153 A HN 0.393 nan 8.150 nan 0.000 0.442 154 L N -0.776 120.624 121.223 0.295 0.000 2.027 154 L HA -0.089 4.250 4.340 -0.002 0.000 0.206 154 L C 2.155 179.122 176.870 0.160 0.000 1.074 154 L CA 1.623 56.666 54.840 0.337 0.000 0.745 154 L CB -0.684 41.537 42.059 0.270 0.000 0.898 154 L HN 0.253 nan 8.230 nan 0.000 0.433 155 L N -0.022 121.273 121.223 0.119 0.000 2.042 155 L HA -0.174 4.164 4.340 -0.002 0.000 0.210 155 L C 2.687 179.591 176.870 0.057 0.000 1.076 155 L CA 2.077 56.962 54.840 0.075 0.000 0.749 155 L CB -1.627 40.471 42.059 0.064 0.000 0.893 155 L HN 0.376 nan 8.230 nan 0.000 0.432 156 A N -1.106 121.756 122.820 0.069 0.000 1.902 156 A HA -0.252 4.067 4.320 -0.002 0.000 0.217 156 A C 2.398 180.001 177.584 0.032 0.000 1.181 156 A CA 1.833 53.901 52.037 0.051 0.000 0.623 156 A CB -0.467 18.572 19.000 0.064 0.000 0.818 156 A HN 0.300 nan 8.150 nan 0.000 0.443 157 K N -0.353 120.069 120.400 0.037 0.000 2.147 157 K HA 0.011 4.330 4.320 -0.002 0.000 0.205 157 K C 1.508 178.069 176.600 -0.065 0.000 1.049 157 K CA 1.265 57.520 56.287 -0.054 0.000 0.936 157 K CB -0.289 32.093 32.500 -0.197 0.000 0.722 157 K HN 0.506 nan 8.250 nan 0.000 0.446 158 L N -0.518 120.687 121.223 -0.030 0.000 2.513 158 L HA 0.262 4.601 4.340 -0.002 0.000 0.222 158 L C 0.968 177.823 176.870 -0.024 0.000 1.096 158 L CA -0.255 54.564 54.840 -0.035 0.000 0.857 158 L CB -0.102 41.945 42.059 -0.021 0.000 1.026 158 L HN 0.098 nan 8.230 nan 0.000 0.469 159 A N 0.000 122.814 122.820 -0.009 0.000 2.254 159 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 159 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 159 A CB 0.000 19.003 19.000 0.006 0.000 0.831 159 A HN 0.000 nan 8.150 nan 0.000 0.486