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 2b98_1_E DATA FIRST_RESID 2 DATA SEQUENCE TKKVGIVDTT FARVDMASIA IKKLKELSPN IKIIRKTVPG IKDLPVACKK DATA SEQUENCE LLEEEGCDIV MALGMPGKAE KDKVCAHEAS LGLMLAQLMT NKHIIEVFVH DATA SEQUENCE EDEAKDDKEL DWLAKRRAEE HAENVYYLLF KPEYLTRMAG KGLRQGFEDA DATA SEQUENCE GP 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.752 174.700 0.086 0.000 1.109 2 T CA 0.000 62.133 62.100 0.056 0.000 1.349 2 T CB 0.000 68.903 68.868 0.058 0.000 0.612 3 K N 1.461 121.895 120.400 0.057 0.000 6.958 3 K HA -0.111 4.198 4.320 -0.018 0.000 0.778 3 K C -0.897 175.725 176.600 0.037 0.000 2.415 3 K CA 0.588 56.894 56.287 0.032 0.000 1.749 3 K CB -0.675 31.868 32.500 0.072 0.000 2.102 3 K HN 0.912 nan 8.250 nan 0.000 0.285 4 K N 1.757 122.157 120.400 -0.000 0.000 2.397 4 K HA 0.559 4.868 4.320 -0.018 0.000 0.253 4 K C -0.828 175.771 176.600 -0.002 0.000 0.932 4 K CA -0.799 55.493 56.287 0.008 0.000 0.795 4 K CB 1.613 34.116 32.500 0.005 0.000 1.159 4 K HN 0.228 nan 8.250 nan 0.000 0.424 5 V N 2.596 122.517 119.914 0.012 0.000 2.448 5 V HA 0.530 4.639 4.120 -0.018 0.000 0.295 5 V C 0.347 176.448 176.094 0.011 0.000 1.025 5 V CA -0.920 61.386 62.300 0.010 0.000 0.859 5 V CB 1.630 33.467 31.823 0.023 0.000 0.988 5 V HN 0.912 nan 8.190 nan 0.000 0.431 6 G N 4.128 112.932 108.800 0.008 0.000 2.356 6 G HA2 0.691 4.641 3.960 -0.018 0.000 0.298 6 G HA3 0.691 4.641 3.960 -0.018 0.000 0.298 6 G C -0.921 173.987 174.900 0.013 0.000 1.145 6 G CA -0.350 44.755 45.100 0.009 0.000 0.850 6 G HN 0.603 nan 8.290 nan 0.000 0.487 7 I N 1.885 122.464 120.570 0.015 0.000 2.439 7 I HA 0.271 4.430 4.170 -0.018 0.000 0.285 7 I C -0.528 175.601 176.117 0.019 0.000 1.021 7 I CA -0.712 60.599 61.300 0.018 0.000 1.091 7 I CB 2.387 40.398 38.000 0.019 0.000 1.242 7 I HN 0.149 nan 8.210 nan 0.000 0.439 8 V N 5.194 125.122 119.914 0.024 0.000 2.409 8 V HA 0.564 4.673 4.120 -0.018 0.000 0.291 8 V C -0.632 175.483 176.094 0.035 0.000 1.020 8 V CA -0.544 61.772 62.300 0.026 0.000 0.848 8 V CB 1.414 33.253 31.823 0.026 0.000 0.990 8 V HN 0.791 nan 8.190 nan 0.000 0.430 9 D N 2.589 123.006 120.400 0.028 0.000 2.727 9 D HA 0.759 5.389 4.640 -0.018 0.000 0.264 9 D C -0.148 176.167 176.300 0.024 0.000 1.101 9 D CA -0.507 53.510 54.000 0.029 0.000 1.122 9 D CB 1.781 42.596 40.800 0.025 0.000 1.390 9 D HN 0.577 nan 8.370 nan 0.000 0.606 10 T N -4.829 109.742 114.554 0.028 0.000 2.916 10 T HA 0.537 4.876 4.350 -0.018 0.000 0.292 10 T C 0.902 175.633 174.700 0.051 0.000 1.064 10 T CA -0.132 61.993 62.100 0.041 0.000 1.011 10 T CB 1.296 70.196 68.868 0.053 0.000 1.152 10 T HN 0.562 nan 8.240 nan 0.000 0.510 11 T N -1.398 113.196 114.554 0.067 0.000 3.035 11 T HA 0.074 4.413 4.350 -0.018 0.000 0.259 11 T C 1.559 176.300 174.700 0.069 0.000 1.078 11 T CA 0.074 62.206 62.100 0.053 0.000 1.132 11 T CB -0.701 68.194 68.868 0.044 0.000 0.900 11 T HN 0.480 nan 8.240 nan 0.000 0.480 12 F N 3.431 123.357 119.950 -0.040 0.000 2.154 12 F HA 0.229 4.749 4.527 -0.012 0.000 0.301 12 F C 1.515 177.284 175.800 -0.052 0.000 1.087 12 F CA 0.153 58.124 58.000 -0.048 0.000 1.274 12 F CB -0.820 38.142 39.000 -0.064 0.000 1.009 12 F HN 0.294 nan 8.300 nan 0.000 0.485 13 A N 0.750 123.616 122.820 0.077 0.000 2.587 13 A HA -0.002 4.307 4.320 -0.018 0.000 0.233 13 A C 1.277 178.802 177.584 -0.097 0.000 1.049 13 A CA 0.118 52.150 52.037 -0.007 0.000 0.754 13 A CB 0.063 19.073 19.000 0.017 0.000 0.977 13 A HN 0.581 nan 8.150 nan 0.000 0.509 14 R N 0.685 121.124 120.500 -0.102 0.000 2.276 14 R HA 0.200 4.529 4.340 -0.018 0.000 0.196 14 R C -0.577 175.696 176.300 -0.045 0.000 0.961 14 R CA 0.368 56.412 56.100 -0.094 0.000 1.024 14 R CB 0.116 30.351 30.300 -0.108 0.000 0.940 14 R HN 0.475 nan 8.270 nan 0.000 0.480 15 V N 0.724 120.622 119.914 -0.027 0.000 2.841 15 V HA 0.103 4.212 4.120 -0.018 0.000 0.310 15 V C -0.964 175.126 176.094 -0.007 0.000 1.090 15 V CA -1.262 61.031 62.300 -0.011 0.000 0.930 15 V CB 2.436 34.259 31.823 -0.000 0.000 1.014 15 V HN -0.059 nan 8.190 nan 0.000 0.425 16 D N 3.605 124.002 120.400 -0.005 0.000 2.352 16 D HA 0.302 4.931 4.640 -0.018 0.000 0.245 16 D C 0.618 176.917 176.300 -0.002 0.000 1.224 16 D CA 0.108 54.107 54.000 -0.002 0.000 0.879 16 D CB 1.257 42.056 40.800 -0.002 0.000 1.057 16 D HN 0.499 nan 8.370 nan 0.000 0.491 17 M N 2.523 122.125 119.600 0.003 0.000 2.501 17 M HA 0.085 4.554 4.480 -0.018 0.000 0.261 17 M C 1.985 178.288 176.300 0.006 0.000 1.129 17 M CA 0.083 55.385 55.300 0.003 0.000 1.126 17 M CB 0.274 32.884 32.600 0.016 0.000 1.359 17 M HN 0.445 nan 8.290 nan 0.000 0.471 18 A N 0.342 123.167 122.820 0.010 0.000 1.902 18 A HA -0.140 4.169 4.320 -0.018 0.000 0.217 18 A C 2.262 179.849 177.584 0.006 0.000 1.181 18 A CA 2.163 54.207 52.037 0.011 0.000 0.623 18 A CB -0.767 18.240 19.000 0.012 0.000 0.818 18 A HN 0.412 nan 8.150 nan 0.000 0.443 19 S N 0.126 115.826 115.700 0.001 0.000 2.399 19 S HA -0.137 4.323 4.470 -0.018 0.000 0.231 19 S C 1.786 176.382 174.600 -0.007 0.000 1.022 19 S CA 1.456 59.655 58.200 -0.002 0.000 0.983 19 S CB -0.453 62.744 63.200 -0.003 0.000 0.803 19 S HN 0.569 nan 8.310 nan 0.000 0.480 20 I N 2.202 122.765 120.570 -0.013 0.000 2.179 20 I HA -0.072 4.087 4.170 -0.018 0.000 0.242 20 I C 2.645 178.753 176.117 -0.015 0.000 1.088 20 I CA 1.130 62.416 61.300 -0.022 0.000 1.357 20 I CB -2.155 35.823 38.000 -0.037 0.000 1.051 20 I HN 0.205 nan 8.210 nan 0.000 0.409 21 A N 1.305 124.124 122.820 -0.002 0.000 1.877 21 A HA -0.125 4.185 4.320 -0.018 0.000 0.216 21 A C 2.435 180.026 177.584 0.012 0.000 1.186 21 A CA 1.567 53.611 52.037 0.011 0.000 0.620 21 A CB -0.964 18.051 19.000 0.025 0.000 0.822 21 A HN 0.374 nan 8.150 nan 0.000 0.443 22 I N -0.279 120.297 120.570 0.010 0.000 2.163 22 I HA -0.289 3.870 4.170 -0.018 0.000 0.243 22 I C 2.530 178.649 176.117 0.002 0.000 1.085 22 I CA 2.023 63.329 61.300 0.010 0.000 1.347 22 I CB -0.155 37.850 38.000 0.009 0.000 1.044 22 I HN 0.371 nan 8.210 nan 0.000 0.408 23 K N 0.835 121.232 120.400 -0.006 0.000 2.057 23 K HA -0.278 4.031 4.320 -0.018 0.000 0.207 23 K C 2.213 178.799 176.600 -0.024 0.000 1.049 23 K CA 1.616 57.894 56.287 -0.015 0.000 0.931 23 K CB 0.003 32.492 32.500 -0.018 0.000 0.714 23 K HN -0.054 nan 8.250 nan 0.000 0.440 24 K N 0.577 120.962 120.400 -0.026 0.000 2.057 24 K HA -0.091 4.218 4.320 -0.018 0.000 0.207 24 K C 1.920 178.499 176.600 -0.036 0.000 1.049 24 K CA 0.949 57.212 56.287 -0.040 0.000 0.931 24 K CB -0.240 32.239 32.500 -0.035 0.000 0.714 24 K HN 0.069 nan 8.250 nan 0.000 0.440 25 L N 1.218 122.441 121.223 0.000 0.000 2.056 25 L HA -0.093 4.236 4.340 -0.018 0.000 0.207 25 L C 1.845 178.730 176.870 0.026 0.000 1.078 25 L CA 1.791 56.653 54.840 0.037 0.000 0.749 25 L CB -0.728 41.366 42.059 0.058 0.000 0.901 25 L HN 0.184 nan 8.230 nan 0.000 0.433 26 K N -0.406 119.997 120.400 0.006 0.000 2.155 26 K HA -0.175 4.134 4.320 -0.018 0.000 0.203 26 K C 1.783 178.366 176.600 -0.029 0.000 1.052 26 K CA 1.116 57.401 56.287 -0.003 0.000 0.948 26 K CB 0.027 32.525 32.500 -0.003 0.000 0.728 26 K HN 0.498 nan 8.250 nan 0.000 0.448 27 E N 1.507 121.678 120.200 -0.048 0.000 2.158 27 E HA -0.108 4.231 4.350 -0.018 0.000 0.191 27 E C 1.930 178.457 176.600 -0.122 0.000 0.982 27 E CA 0.458 56.813 56.400 -0.075 0.000 0.823 27 E CB -0.015 29.641 29.700 -0.074 0.000 0.766 27 E HN 0.214 nan 8.360 nan 0.000 0.468 28 L N 0.168 121.303 121.223 -0.146 0.000 2.179 28 L HA 0.069 4.398 4.340 -0.018 0.000 0.208 28 L C 1.108 177.887 176.870 -0.152 0.000 1.096 28 L CA 0.480 55.155 54.840 -0.276 0.000 0.779 28 L CB 0.354 42.182 42.059 -0.384 0.000 0.922 28 L HN -0.030 nan 8.230 nan 0.000 0.443 29 S N -1.517 114.159 115.700 -0.041 0.000 2.381 29 S HA 0.298 4.757 4.470 -0.018 0.000 0.193 29 S C -2.027 172.560 174.600 -0.022 0.000 1.287 29 S CA -0.934 57.242 58.200 -0.040 0.000 1.199 29 S CB 0.943 64.146 63.200 0.004 0.000 1.214 29 S HN -0.173 nan 8.310 nan 0.000 0.444 30 P HA -0.037 nan 4.420 nan 0.000 0.220 30 P C 0.542 177.836 177.300 -0.009 0.000 1.144 30 P CA 1.193 64.278 63.100 -0.026 0.000 0.800 30 P CB 0.120 31.799 31.700 -0.035 0.000 0.772 31 N N -1.452 117.245 118.700 -0.005 0.000 2.254 31 N HA 0.093 4.822 4.740 -0.018 0.000 0.190 31 N C 0.097 175.631 175.510 0.041 0.000 1.107 31 N CA -0.229 52.828 53.050 0.011 0.000 0.869 31 N CB -0.547 37.942 38.487 0.003 0.000 0.983 31 N HN 0.118 nan 8.380 nan 0.000 0.487 32 I N 0.127 120.738 120.570 0.068 0.000 2.845 32 I HA -0.076 4.083 4.170 -0.018 0.000 0.296 32 I C 0.251 176.407 176.117 0.064 0.000 1.216 32 I CA -0.146 61.217 61.300 0.105 0.000 1.438 32 I CB 0.249 38.334 38.000 0.142 0.000 1.342 32 I HN -0.153 nan 8.210 nan 0.000 0.577 33 K N 6.715 127.150 120.400 0.058 0.000 2.249 33 K HA 0.586 4.895 4.320 -0.018 0.000 0.280 33 K C -0.596 176.024 176.600 0.034 0.000 1.033 33 K CA -0.308 56.001 56.287 0.037 0.000 0.946 33 K CB 1.103 33.620 32.500 0.029 0.000 1.005 33 K HN 0.557 nan 8.250 nan 0.000 0.469 34 I N 4.402 124.988 120.570 0.026 0.000 2.466 34 I HA 0.295 4.454 4.170 -0.018 0.000 0.289 34 I C -0.712 175.415 176.117 0.016 0.000 1.026 34 I CA -0.964 60.350 61.300 0.023 0.000 1.078 34 I CB 1.559 39.573 38.000 0.024 0.000 1.249 34 I HN 0.359 nan 8.210 nan 0.000 0.429 35 I N 6.213 126.792 120.570 0.014 0.000 2.389 35 I HA 0.459 4.618 4.170 -0.018 0.000 0.288 35 I C 0.029 176.153 176.117 0.011 0.000 0.999 35 I CA -0.558 60.749 61.300 0.011 0.000 1.129 35 I CB 1.500 39.505 38.000 0.009 0.000 1.288 35 I HN 0.510 nan 8.210 nan 0.000 0.444 36 R N 4.514 125.020 120.500 0.010 0.000 2.532 36 R HA 0.615 4.944 4.340 -0.018 0.000 0.295 36 R C -0.488 175.818 176.300 0.010 0.000 0.968 36 R CA -0.777 55.329 56.100 0.011 0.000 0.916 36 R CB 2.383 32.689 30.300 0.010 0.000 1.124 36 R HN 0.508 nan 8.270 nan 0.000 0.463 37 K N 1.211 121.617 120.400 0.011 0.000 2.501 37 K HA 0.305 4.614 4.320 -0.018 0.000 0.252 37 K C -1.462 175.145 176.600 0.012 0.000 0.934 37 K CA -0.451 55.842 56.287 0.010 0.000 0.797 37 K CB 2.459 34.964 32.500 0.008 0.000 1.270 37 K HN 0.460 nan 8.250 nan 0.000 0.431 38 T N 2.391 116.951 114.554 0.011 0.000 2.797 38 T HA 0.445 4.784 4.350 -0.018 0.000 0.279 38 T C -0.585 174.122 174.700 0.012 0.000 0.991 38 T CA -0.707 61.401 62.100 0.013 0.000 0.979 38 T CB 1.215 70.091 68.868 0.013 0.000 0.943 38 T HN 0.384 nan 8.240 nan 0.000 0.444 39 V N 2.101 122.023 119.914 0.014 0.000 2.919 39 V HA 0.612 4.721 4.120 -0.018 0.000 0.316 39 V C -2.073 174.032 176.094 0.017 0.000 1.077 39 V CA -2.532 59.774 62.300 0.010 0.000 0.977 39 V CB 1.571 33.395 31.823 0.002 0.000 1.039 39 V HN 0.426 nan 8.190 nan 0.000 0.441 40 P HA 0.022 nan 4.420 nan 0.000 0.214 40 P C 0.673 177.998 177.300 0.042 0.000 1.169 40 P CA 2.214 65.335 63.100 0.035 0.000 0.908 40 P CB -0.016 31.695 31.700 0.019 0.000 0.791 41 G N -2.614 106.169 108.800 -0.028 0.000 2.733 41 G HA2 0.420 4.370 3.960 -0.018 0.000 0.288 41 G HA3 0.420 4.370 3.960 -0.018 0.000 0.288 41 G C 0.344 175.154 174.900 -0.149 0.000 1.373 41 G CA -0.593 44.429 45.100 -0.129 0.000 0.895 41 G HN 0.042 nan 8.290 nan 0.000 0.479 42 I N -0.154 120.260 120.570 -0.261 0.000 2.208 42 I HA -0.139 4.020 4.170 -0.018 0.000 0.245 42 I C 2.632 178.677 176.117 -0.121 0.000 1.097 42 I CA 1.225 62.384 61.300 -0.235 0.000 1.363 42 I CB 0.161 37.913 38.000 -0.413 0.000 1.051 42 I HN 0.444 nan 8.210 nan 0.000 0.413 43 K N 0.115 120.434 120.400 -0.135 0.000 2.362 43 K HA -0.147 4.162 4.320 -0.018 0.000 0.200 43 K C 0.968 177.540 176.600 -0.047 0.000 1.046 43 K CA 1.028 57.269 56.287 -0.077 0.000 0.952 43 K CB -0.167 32.281 32.500 -0.087 0.000 0.753 43 K HN 0.443 nan 8.250 nan 0.000 0.466 44 D N 0.733 121.103 120.400 -0.050 0.000 2.349 44 D HA 0.006 4.635 4.640 -0.018 0.000 0.215 44 D C 1.833 178.128 176.300 -0.009 0.000 1.016 44 D CA 0.274 54.257 54.000 -0.027 0.000 0.870 44 D CB 0.155 40.939 40.800 -0.028 0.000 0.917 44 D HN 0.133 nan 8.370 nan 0.000 0.524 45 L N 1.030 122.255 121.223 0.003 0.000 1.994 45 L HA -0.125 4.204 4.340 -0.018 0.000 0.208 45 L C -0.379 176.507 176.870 0.026 0.000 1.071 45 L CA 1.573 56.431 54.840 0.031 0.000 0.745 45 L CB -1.533 40.576 42.059 0.085 0.000 0.892 45 L HN 0.011 nan 8.230 nan 0.000 0.431 46 P HA -0.142 nan 4.420 nan 0.000 0.215 46 P C 1.845 179.143 177.300 -0.004 0.000 1.153 46 P CA 1.266 64.370 63.100 0.006 0.000 0.853 46 P CB 0.037 31.736 31.700 -0.002 0.000 0.788 47 V N -0.214 119.697 119.914 -0.006 0.000 2.453 47 V HA -0.168 3.941 4.120 -0.018 0.000 0.247 47 V C 2.466 178.557 176.094 -0.005 0.000 1.048 47 V CA 1.899 64.194 62.300 -0.008 0.000 1.049 47 V CB -1.835 29.982 31.823 -0.010 0.000 0.672 47 V HN 0.084 nan 8.190 nan 0.000 0.457 48 A N -0.494 122.326 122.820 -0.001 0.000 1.877 48 A HA -0.260 4.049 4.320 -0.018 0.000 0.216 48 A C 2.401 179.986 177.584 0.002 0.000 1.186 48 A CA 2.295 54.333 52.037 0.002 0.000 0.620 48 A CB -1.212 17.791 19.000 0.005 0.000 0.822 48 A HN 0.571 nan 8.150 nan 0.000 0.443 49 C N -0.840 118.463 119.300 0.004 0.000 2.413 49 C HA -0.102 4.347 4.460 -0.018 0.000 0.276 49 C C 2.735 177.722 174.990 -0.006 0.000 1.236 49 C CA 1.489 60.508 59.018 0.001 0.000 1.735 49 C CB -1.009 26.732 27.740 0.002 0.000 2.031 49 C HN 0.720 nan 8.230 nan 0.000 0.474 50 K N 0.775 121.170 120.400 -0.009 0.000 2.057 50 K HA -0.140 4.169 4.320 -0.018 0.000 0.206 50 K C 2.069 178.663 176.600 -0.011 0.000 1.050 50 K CA 1.296 57.575 56.287 -0.013 0.000 0.935 50 K CB -0.110 32.380 32.500 -0.016 0.000 0.715 50 K HN 0.440 nan 8.250 nan 0.000 0.439 51 K N 0.347 120.742 120.400 -0.008 0.000 2.063 51 K HA -0.166 4.143 4.320 -0.018 0.000 0.208 51 K C 2.009 178.605 176.600 -0.005 0.000 1.048 51 K CA 1.189 57.472 56.287 -0.006 0.000 0.928 51 K CB -0.128 32.369 32.500 -0.005 0.000 0.713 51 K HN 0.034 nan 8.250 nan 0.000 0.442 52 L N 0.938 122.159 121.223 -0.004 0.000 2.083 52 L HA -0.153 4.176 4.340 -0.018 0.000 0.209 52 L C 1.998 178.865 176.870 -0.005 0.000 1.083 52 L CA 1.547 56.385 54.840 -0.002 0.000 0.752 52 L CB -0.448 41.611 42.059 0.001 0.000 0.899 52 L HN 0.166 nan 8.230 nan 0.000 0.433 53 L N -1.498 119.721 121.223 -0.007 0.000 2.072 53 L HA -0.160 4.169 4.340 -0.018 0.000 0.205 53 L C 2.218 179.081 176.870 -0.011 0.000 1.079 53 L CA 1.182 56.016 54.840 -0.010 0.000 0.752 53 L CB -0.347 41.703 42.059 -0.014 0.000 0.906 53 L HN 0.295 nan 8.230 nan 0.000 0.436 54 E N -0.580 119.614 120.200 -0.011 0.000 2.307 54 E HA -0.064 4.276 4.350 -0.018 0.000 0.195 54 E C 1.610 178.205 176.600 -0.008 0.000 0.975 54 E CA 0.404 56.798 56.400 -0.011 0.000 0.878 54 E CB 0.361 30.054 29.700 -0.012 0.000 0.845 54 E HN 0.523 nan 8.360 nan 0.000 0.488 55 E N 0.249 120.445 120.200 -0.007 0.000 2.413 55 E HA 0.023 4.363 4.350 -0.018 0.000 0.203 55 E C 0.986 177.584 176.600 -0.004 0.000 0.957 55 E CA 0.275 56.672 56.400 -0.005 0.000 0.950 55 E CB 0.522 30.219 29.700 -0.004 0.000 0.957 55 E HN 0.009 nan 8.360 nan 0.000 0.497 56 E N 0.080 120.278 120.200 -0.003 0.000 2.538 56 E HA 0.118 4.458 4.350 -0.018 0.000 0.207 56 E C 0.786 177.384 176.600 -0.002 0.000 1.002 56 E CA 0.223 56.622 56.400 -0.002 0.000 0.952 56 E CB 1.110 30.810 29.700 -0.000 0.000 1.031 56 E HN 0.304 nan 8.360 nan 0.000 0.476 57 G N 1.718 110.516 108.800 -0.004 0.000 2.225 57 G HA2 -0.332 3.617 3.960 -0.018 0.000 0.267 57 G HA3 -0.332 3.617 3.960 -0.018 0.000 0.267 57 G C 0.457 175.353 174.900 -0.007 0.000 1.024 57 G CA 0.437 45.534 45.100 -0.006 0.000 0.784 57 G HN 0.335 nan 8.290 nan 0.000 0.507 58 C N 0.772 120.068 119.300 -0.007 0.000 2.632 58 C HA 0.255 4.705 4.460 -0.018 0.000 0.415 58 C C 1.743 176.725 174.990 -0.014 0.000 1.332 58 C CA -0.103 58.911 59.018 -0.008 0.000 1.874 58 C CB 0.482 28.220 27.740 -0.004 0.000 2.596 58 C HN 0.549 nan 8.230 nan 0.000 0.590 59 D N 1.200 121.586 120.400 -0.023 0.000 2.269 59 D HA 0.093 4.722 4.640 -0.018 0.000 0.208 59 D C 0.381 176.667 176.300 -0.023 0.000 0.963 59 D CA 1.282 55.261 54.000 -0.035 0.000 0.864 59 D CB 0.388 41.148 40.800 -0.067 0.000 0.936 59 D HN 0.644 nan 8.370 nan 0.000 0.505 60 I N -0.633 119.928 120.570 -0.015 0.000 2.842 60 I HA 0.148 4.307 4.170 -0.018 0.000 0.296 60 I C -2.008 174.111 176.117 0.004 0.000 1.538 60 I CA -0.606 60.697 61.300 0.004 0.000 0.994 60 I CB 2.165 40.160 38.000 -0.008 0.000 1.372 60 I HN -0.413 nan 8.210 nan 0.000 0.478 61 V N 6.081 126.002 119.914 0.011 0.000 2.876 61 V HA 0.533 4.643 4.120 -0.018 0.000 0.312 61 V C -0.540 175.555 176.094 0.001 0.000 1.085 61 V CA -0.597 61.706 62.300 0.005 0.000 0.945 61 V CB 2.134 33.958 31.823 0.002 0.000 1.017 61 V HN 0.600 nan 8.190 nan 0.000 0.428 62 M N 3.540 123.142 119.600 0.003 0.000 2.101 62 M HA 0.652 5.121 4.480 -0.018 0.000 0.340 62 M C -0.174 176.133 176.300 0.012 0.000 1.057 62 M CA -0.448 54.850 55.300 -0.003 0.000 0.984 62 M CB 1.720 34.326 32.600 0.009 0.000 1.560 62 M HN 0.720 nan 8.290 nan 0.000 0.435 63 A N 6.026 128.852 122.820 0.009 0.000 2.253 63 A HA 0.724 5.033 4.320 -0.018 0.000 0.316 63 A C -0.609 177.062 177.584 0.145 0.000 1.327 63 A CA -0.612 51.468 52.037 0.072 0.000 0.917 63 A CB 0.228 19.270 19.000 0.070 0.000 1.162 63 A HN 0.908 nan 8.150 nan 0.000 0.535 64 L N 3.013 124.316 121.223 0.132 0.000 2.287 64 L HA 0.759 5.088 4.340 -0.018 0.000 0.287 64 L C 0.500 177.426 176.870 0.093 0.000 1.022 64 L CA -0.443 54.474 54.840 0.129 0.000 0.814 64 L CB 1.779 43.878 42.059 0.067 0.000 1.217 64 L HN 0.753 nan 8.230 nan 0.000 0.420 65 G N 3.063 111.899 108.800 0.060 0.000 2.706 65 G HA2 0.673 4.622 3.960 -0.018 0.000 0.297 65 G HA3 0.673 4.622 3.960 -0.018 0.000 0.297 65 G C -1.440 173.300 174.900 -0.267 0.000 1.403 65 G CA -0.496 44.442 45.100 -0.271 0.000 0.954 65 G HN 0.481 nan 8.290 nan 0.000 0.500 66 M N 2.626 122.103 119.600 -0.205 0.000 1.960 66 M HA 0.347 4.816 4.480 -0.018 0.000 0.271 66 M C -2.600 173.666 176.300 -0.056 0.000 0.862 66 M CA -1.674 53.564 55.300 -0.103 0.000 0.854 66 M CB 2.132 34.729 32.600 -0.006 0.000 1.575 66 M HN 0.206 nan 8.290 nan 0.000 0.375 67 P HA 0.243 nan 4.420 nan 0.000 0.271 67 P C 0.310 177.637 177.300 0.044 0.000 1.216 67 P CA -0.094 62.909 63.100 -0.162 0.000 0.776 67 P CB 0.690 32.136 31.700 -0.422 0.000 0.881 68 G N 2.173 111.083 108.800 0.185 0.000 2.647 68 G HA2 0.000 3.950 3.960 -0.018 0.000 0.271 68 G HA3 0.000 3.950 3.960 -0.018 0.000 0.271 68 G C 0.712 175.694 174.900 0.135 0.000 1.300 68 G CA -0.429 44.775 45.100 0.173 0.000 0.997 68 G HN 0.419 nan 8.290 nan 0.000 0.533 69 K N -0.042 120.427 120.400 0.115 0.000 2.186 69 K HA 0.176 4.485 4.320 -0.018 0.000 0.202 69 K C 1.502 178.162 176.600 0.100 0.000 1.052 69 K CA 0.624 56.976 56.287 0.109 0.000 0.965 69 K CB -0.150 32.398 32.500 0.080 0.000 0.746 69 K HN 0.439 nan 8.250 nan 0.000 0.457 70 A N 2.224 125.096 122.820 0.088 0.000 2.466 70 A HA -0.072 4.238 4.320 -0.018 0.000 0.238 70 A C 1.271 178.899 177.584 0.072 0.000 1.074 70 A CA 0.064 52.143 52.037 0.071 0.000 0.774 70 A CB 0.321 19.359 19.000 0.063 0.000 1.015 70 A HN 0.390 nan 8.150 nan 0.000 0.498 71 E N 0.986 121.220 120.200 0.057 0.000 2.204 71 E HA -0.219 4.120 4.350 -0.018 0.000 0.195 71 E C 1.708 178.340 176.600 0.053 0.000 0.990 71 E CA 1.849 58.280 56.400 0.053 0.000 0.821 71 E CB -0.064 29.659 29.700 0.038 0.000 0.750 71 E HN 0.725 nan 8.360 nan 0.000 0.477 72 K N 0.116 120.544 120.400 0.046 0.000 2.057 72 K HA -0.172 4.138 4.320 -0.018 0.000 0.206 72 K C 1.335 177.956 176.600 0.034 0.000 1.050 72 K CA 1.704 58.014 56.287 0.037 0.000 0.935 72 K CB 0.008 32.526 32.500 0.030 0.000 0.715 72 K HN 0.176 nan 8.250 nan 0.000 0.439 73 D N 0.878 121.304 120.400 0.043 0.000 2.117 73 D HA -0.155 4.474 4.640 -0.018 0.000 0.197 73 D C 1.673 178.004 176.300 0.053 0.000 0.987 73 D CA 1.188 55.205 54.000 0.029 0.000 0.829 73 D CB -0.048 40.791 40.800 0.065 0.000 0.961 73 D HN 0.258 nan 8.370 nan 0.000 0.460 74 K N 0.497 120.961 120.400 0.107 0.000 2.147 74 K HA -0.052 4.257 4.320 -0.018 0.000 0.205 74 K C 2.199 178.891 176.600 0.154 0.000 1.049 74 K CA 0.399 56.783 56.287 0.163 0.000 0.936 74 K CB 0.029 32.615 32.500 0.144 0.000 0.722 74 K HN 0.014 nan 8.250 nan 0.000 0.446 75 V N 0.996 120.977 119.914 0.112 0.000 2.295 75 V HA -0.311 3.798 4.120 -0.018 0.000 0.246 75 V C 2.409 178.579 176.094 0.125 0.000 1.049 75 V CA 1.595 63.974 62.300 0.132 0.000 1.024 75 V CB -0.484 31.390 31.823 0.086 0.000 0.648 75 V HN 0.417 nan 8.190 nan 0.000 0.447 76 C N 0.274 119.606 119.300 0.052 0.000 2.425 76 C HA -0.042 4.407 4.460 -0.018 0.000 0.277 76 C C 3.100 178.101 174.990 0.018 0.000 1.280 76 C CA 0.581 59.597 59.018 -0.003 0.000 1.744 76 C CB -1.392 26.298 27.740 -0.083 0.000 1.989 76 C HN 0.627 nan 8.230 nan 0.000 0.491 77 A N 0.438 123.289 122.820 0.052 0.000 1.883 77 A HA -0.272 4.038 4.320 -0.018 0.000 0.217 77 A C 1.937 179.697 177.584 0.295 0.000 1.186 77 A CA 2.352 54.470 52.037 0.135 0.000 0.624 77 A CB -1.076 18.004 19.000 0.133 0.000 0.822 77 A HN 0.754 nan 8.150 nan 0.000 0.444 78 H N -0.063 119.100 119.070 0.154 0.000 2.422 78 H HA -0.074 4.478 4.556 -0.006 0.000 0.298 78 H C 1.798 177.177 175.328 0.085 0.000 1.098 78 H CA 2.067 58.186 56.048 0.119 0.000 1.315 78 H CB -0.180 29.633 29.762 0.085 0.000 1.382 78 H HN 0.632 nan 8.280 nan 0.000 0.523 79 E N -0.495 119.650 120.200 -0.092 0.000 2.107 79 E HA -0.031 4.308 4.350 -0.018 0.000 0.191 79 E C 2.324 178.882 176.600 -0.070 0.000 0.982 79 E CA 0.763 57.071 56.400 -0.155 0.000 0.809 79 E CB -0.060 29.599 29.700 -0.069 0.000 0.756 79 E HN 0.601 nan 8.360 nan 0.000 0.459 80 A N 0.530 123.373 122.820 0.039 0.000 1.897 80 A HA -0.121 4.189 4.320 -0.018 0.000 0.215 80 A C 2.290 179.931 177.584 0.095 0.000 1.181 80 A CA 1.300 53.405 52.037 0.113 0.000 0.620 80 A CB -0.352 18.795 19.000 0.244 0.000 0.821 80 A HN 0.096 nan 8.150 nan 0.000 0.443 81 S N -0.039 115.717 115.700 0.093 0.000 2.356 81 S HA -0.101 4.358 4.470 -0.018 0.000 0.223 81 S C 1.858 176.417 174.600 -0.069 0.000 1.032 81 S CA 1.376 59.550 58.200 -0.043 0.000 1.005 81 S CB -0.451 62.759 63.200 0.016 0.000 0.867 81 S HN 0.508 nan 8.310 nan 0.000 0.449 82 L N 0.822 121.986 121.223 -0.098 0.000 2.012 82 L HA -0.132 4.197 4.340 -0.018 0.000 0.210 82 L C 2.794 179.619 176.870 -0.074 0.000 1.073 82 L CA 1.437 56.214 54.840 -0.104 0.000 0.748 82 L CB -1.382 40.571 42.059 -0.177 0.000 0.891 82 L HN 0.438 nan 8.230 nan 0.000 0.431 83 G N 0.274 109.035 108.800 -0.065 0.000 2.491 83 G HA2 -0.266 3.684 3.960 -0.018 0.000 0.218 83 G HA3 -0.266 3.684 3.960 -0.018 0.000 0.218 83 G C 1.607 176.483 174.900 -0.040 0.000 1.180 83 G CA 0.822 45.896 45.100 -0.043 0.000 0.774 83 G HN 0.239 nan 8.290 nan 0.000 0.562 84 L N -0.509 120.688 121.223 -0.043 0.000 2.012 84 L HA -0.113 4.216 4.340 -0.018 0.000 0.210 84 L C 3.004 179.833 176.870 -0.068 0.000 1.073 84 L CA 1.524 56.329 54.840 -0.059 0.000 0.748 84 L CB -0.389 41.608 42.059 -0.103 0.000 0.891 84 L HN 0.257 nan 8.230 nan 0.000 0.431 85 M N -0.468 119.089 119.600 -0.072 0.000 2.159 85 M HA -0.209 4.260 4.480 -0.018 0.000 0.263 85 M C 2.192 178.456 176.300 -0.059 0.000 1.063 85 M CA 1.692 56.952 55.300 -0.067 0.000 1.110 85 M CB 0.004 32.571 32.600 -0.056 0.000 1.374 85 M HN 0.199 nan 8.290 nan 0.000 0.411 86 L N -0.908 120.284 121.223 -0.052 0.000 2.109 86 L HA -0.082 4.248 4.340 -0.018 0.000 0.207 86 L C 2.665 179.508 176.870 -0.045 0.000 1.086 86 L CA 0.982 55.794 54.840 -0.045 0.000 0.760 86 L CB -0.906 41.129 42.059 -0.040 0.000 0.910 86 L HN 0.270 nan 8.230 nan 0.000 0.437 87 A N -0.205 122.588 122.820 -0.045 0.000 1.902 87 A HA -0.257 4.052 4.320 -0.018 0.000 0.217 87 A C 2.274 179.828 177.584 -0.051 0.000 1.181 87 A CA 1.670 53.682 52.037 -0.041 0.000 0.623 87 A CB -0.467 18.512 19.000 -0.035 0.000 0.818 87 A HN 0.480 nan 8.150 nan 0.000 0.443 88 Q N -0.393 119.368 119.800 -0.066 0.000 2.050 88 Q HA -0.082 4.247 4.340 -0.018 0.000 0.202 88 Q C 2.088 178.033 176.000 -0.092 0.000 0.980 88 Q CA 1.490 57.238 55.803 -0.091 0.000 0.840 88 Q CB -0.356 28.308 28.738 -0.123 0.000 0.898 88 Q HN 0.681 nan 8.270 nan 0.000 0.424 89 L N -0.175 121.001 121.223 -0.079 0.000 2.083 89 L HA -0.170 4.160 4.340 -0.018 0.000 0.209 89 L C 2.325 179.163 176.870 -0.053 0.000 1.083 89 L CA 1.034 55.834 54.840 -0.067 0.000 0.752 89 L CB -0.312 41.714 42.059 -0.055 0.000 0.899 89 L HN 0.323 nan 8.230 nan 0.000 0.433 90 M N -0.807 118.765 119.600 -0.046 0.000 2.476 90 M HA -0.032 4.437 4.480 -0.018 0.000 0.262 90 M C 0.449 176.728 176.300 -0.035 0.000 1.079 90 M CA 0.912 56.190 55.300 -0.036 0.000 1.104 90 M CB -0.178 32.404 32.600 -0.031 0.000 1.409 90 M HN 0.293 nan 8.290 nan 0.000 0.467 91 T N -3.189 111.339 114.554 -0.043 0.000 3.135 91 T HA 0.274 4.613 4.350 -0.018 0.000 0.357 91 T C -0.439 174.228 174.700 -0.054 0.000 1.112 91 T CA -0.759 61.317 62.100 -0.040 0.000 1.290 91 T CB -0.488 68.359 68.868 -0.036 0.000 1.018 91 T HN 0.187 nan 8.240 nan 0.000 0.527 92 N N 2.839 121.505 118.700 -0.056 0.000 2.830 92 N HA -0.049 4.680 4.740 -0.018 0.000 0.322 92 N C -0.271 175.193 175.510 -0.078 0.000 1.189 92 N CA 0.487 53.494 53.050 -0.073 0.000 1.153 92 N CB -0.051 38.404 38.487 -0.053 0.000 1.396 92 N HN 0.556 nan 8.380 nan 0.000 0.552 93 K N 0.311 120.657 120.400 -0.091 0.000 2.422 93 K HA 0.298 4.607 4.320 -0.018 0.000 0.251 93 K C -0.700 175.837 176.600 -0.105 0.000 0.933 93 K CA -0.816 55.434 56.287 -0.062 0.000 0.798 93 K CB 1.836 34.322 32.500 -0.024 0.000 1.238 93 K HN 0.192 nan 8.250 nan 0.000 0.428 94 H N 1.949 120.996 119.070 -0.039 0.000 2.815 94 H HA 0.182 4.730 4.556 -0.014 0.000 0.350 94 H C -0.209 175.092 175.328 -0.045 0.000 1.080 94 H CA 0.572 56.596 56.048 -0.040 0.000 1.433 94 H CB 0.718 30.460 29.762 -0.034 0.000 1.432 94 H HN 0.327 nan 8.280 nan 0.000 0.592 95 I N 4.495 125.095 120.570 0.050 0.000 2.447 95 I HA 0.092 4.251 4.170 -0.018 0.000 0.287 95 I C -0.190 175.916 176.117 -0.018 0.000 1.023 95 I CA -0.636 60.667 61.300 0.004 0.000 1.083 95 I CB 1.748 39.728 38.000 -0.033 0.000 1.245 95 I HN 0.278 nan 8.210 nan 0.000 0.434 96 I N 5.711 126.254 120.570 -0.044 0.000 2.322 96 I HA 0.140 4.299 4.170 -0.018 0.000 0.292 96 I C 0.628 176.604 176.117 -0.235 0.000 1.060 96 I CA -0.038 61.180 61.300 -0.137 0.000 1.309 96 I CB 0.708 38.628 38.000 -0.133 0.000 1.415 96 I HN 0.698 nan 8.210 nan 0.000 0.492 97 E N 6.489 126.504 120.200 -0.308 0.000 2.166 97 E HA 0.228 4.567 4.350 -0.018 0.000 0.279 97 E C -0.946 175.429 176.600 -0.375 0.000 1.095 97 E CA -0.285 55.873 56.400 -0.402 0.000 0.888 97 E CB 0.749 30.099 29.700 -0.584 0.000 1.041 97 E HN 0.407 nan 8.360 nan 0.000 0.414 98 V N 7.463 127.291 119.914 -0.143 0.000 2.217 98 V HA 0.253 4.362 4.120 -0.018 0.000 0.264 98 V C -0.418 175.879 176.094 0.338 0.000 1.107 98 V CA -0.379 61.933 62.300 0.021 0.000 0.913 98 V CB -0.603 31.238 31.823 0.031 0.000 1.153 98 V HN 0.598 nan 8.190 nan 0.000 0.469 99 F N 2.139 122.092 119.950 0.004 0.000 2.385 99 F HA 0.534 5.049 4.527 -0.021 0.000 0.360 99 F C 0.070 175.901 175.800 0.052 0.000 1.122 99 F CA -1.078 56.922 58.000 0.000 0.000 1.090 99 F CB 2.077 41.072 39.000 -0.007 0.000 1.150 99 F HN 0.139 nan 8.300 nan 0.000 0.472 100 V N 3.858 123.862 119.914 0.149 0.000 2.313 100 V HA 0.194 4.304 4.120 -0.018 0.000 0.278 100 V C -0.262 175.873 176.094 0.068 0.000 1.017 100 V CA -0.855 61.526 62.300 0.135 0.000 0.823 100 V CB 0.606 32.477 31.823 0.080 0.000 1.010 100 V HN 0.615 nan 8.190 nan 0.000 0.443 101 H N 2.076 121.211 119.070 0.108 0.000 2.707 101 H HA 0.184 4.728 4.556 -0.020 0.000 0.359 101 H C 1.201 176.581 175.328 0.087 0.000 1.113 101 H CA 0.043 56.148 56.048 0.094 0.000 1.422 101 H CB 1.084 30.912 29.762 0.109 0.000 1.443 101 H HN 0.616 nan 8.280 nan 0.000 0.591 102 E N 1.339 121.648 120.200 0.181 0.000 2.204 102 E HA -0.158 4.181 4.350 -0.018 0.000 0.194 102 E C 0.851 177.538 176.600 0.144 0.000 0.989 102 E CA 0.719 57.197 56.400 0.131 0.000 0.824 102 E CB 0.177 29.929 29.700 0.087 0.000 0.756 102 E HN 0.633 nan 8.360 nan 0.000 0.477 103 D N 1.196 121.699 120.400 0.172 0.000 2.228 103 D HA -0.182 4.447 4.640 -0.018 0.000 0.203 103 D C 1.439 177.829 176.300 0.149 0.000 0.988 103 D CA 1.042 55.124 54.000 0.137 0.000 0.864 103 D CB -0.100 40.767 40.800 0.111 0.000 0.928 103 D HN 0.379 nan 8.370 nan 0.000 0.469 104 E N 0.043 120.363 120.200 0.200 0.000 2.216 104 E HA 0.133 4.473 4.350 -0.018 0.000 0.192 104 E C 0.760 177.552 176.600 0.320 0.000 0.988 104 E CA 0.233 56.792 56.400 0.266 0.000 0.834 104 E CB 0.382 30.253 29.700 0.285 0.000 0.772 104 E HN 0.132 nan 8.360 nan 0.000 0.479 105 A N 1.242 124.200 122.820 0.230 0.000 2.322 105 A HA 0.527 4.836 4.320 -0.018 0.000 0.327 105 A C -0.812 176.859 177.584 0.145 0.000 1.134 105 A CA -0.724 51.446 52.037 0.221 0.000 0.831 105 A CB 0.974 20.079 19.000 0.174 0.000 1.288 105 A HN -0.099 nan 8.150 nan 0.000 0.472 106 K N 1.135 121.607 120.400 0.119 0.000 2.164 106 K HA 0.554 4.863 4.320 -0.018 0.000 0.258 106 K C -0.742 175.894 176.600 0.059 0.000 0.951 106 K CA -0.052 56.278 56.287 0.072 0.000 0.844 106 K CB 1.177 33.706 32.500 0.048 0.000 1.099 106 K HN 0.964 nan 8.250 nan 0.000 0.435 107 D N 0.000 120.426 120.400 0.044 0.000 10.226 107 D HA -0.235 4.395 4.640 -0.018 0.000 0.359 107 D C -0.616 175.711 176.300 0.045 0.000 2.990 107 D CA 0.759 54.780 54.000 0.035 0.000 2.347 107 D CB -0.299 40.515 40.800 0.023 0.000 1.140 107 D HN 0.662 nan 8.370 nan 0.000 1.059 108 D N -1.168 119.253 120.400 0.035 0.000 2.213 108 D HA -0.046 4.583 4.640 -0.018 0.000 0.205 108 D C 1.793 178.124 176.300 0.052 0.000 0.961 108 D CA 1.375 55.397 54.000 0.037 0.000 0.853 108 D CB -0.047 40.765 40.800 0.020 0.000 0.967 108 D HN 0.479 nan 8.370 nan 0.000 0.496 109 K N 1.076 121.504 120.400 0.047 0.000 2.063 109 K HA -0.204 4.105 4.320 -0.018 0.000 0.208 109 K C 1.760 178.418 176.600 0.097 0.000 1.048 109 K CA 1.277 57.599 56.287 0.058 0.000 0.928 109 K CB 0.010 32.528 32.500 0.029 0.000 0.713 109 K HN 0.105 nan 8.250 nan 0.000 0.442 110 E N 0.677 120.928 120.200 0.084 0.000 2.107 110 E HA -0.115 4.224 4.350 -0.018 0.000 0.191 110 E C 2.153 178.870 176.600 0.196 0.000 0.982 110 E CA 0.516 56.995 56.400 0.132 0.000 0.809 110 E CB 0.016 29.773 29.700 0.097 0.000 0.756 110 E HN 0.332 nan 8.360 nan 0.000 0.459 111 L N 0.879 122.182 121.223 0.132 0.000 2.042 111 L HA -0.242 4.087 4.340 -0.018 0.000 0.210 111 L C 2.124 179.053 176.870 0.099 0.000 1.076 111 L CA 1.833 56.737 54.840 0.107 0.000 0.749 111 L CB -0.262 41.840 42.059 0.072 0.000 0.893 111 L HN 0.190 nan 8.230 nan 0.000 0.432 112 D N -1.183 119.281 120.400 0.108 0.000 2.084 112 D HA -0.292 4.337 4.640 -0.018 0.000 0.194 112 D C 1.920 178.293 176.300 0.122 0.000 0.990 112 D CA 1.560 55.615 54.000 0.092 0.000 0.826 112 D CB -0.287 40.564 40.800 0.086 0.000 0.971 112 D HN 0.368 nan 8.370 nan 0.000 0.453 113 W N 0.947 122.237 121.300 -0.018 0.000 2.333 113 W HA -0.181 4.469 4.660 -0.018 0.000 0.316 113 W C 2.060 178.542 176.519 -0.062 0.000 1.215 113 W CA 1.390 58.719 57.345 -0.027 0.000 1.278 113 W CB -0.540 28.913 29.460 -0.012 0.000 1.154 113 W HN 0.055 nan 8.180 nan 0.000 0.486 114 L N 0.556 121.893 121.223 0.189 0.000 1.989 114 L HA -0.221 4.109 4.340 -0.018 0.000 0.211 114 L C 2.464 179.212 176.870 -0.204 0.000 1.071 114 L CA 2.245 57.022 54.840 -0.105 0.000 0.749 114 L CB -1.336 40.690 42.059 -0.055 0.000 0.890 114 L HN 0.191 nan 8.230 nan 0.000 0.431 115 A N -0.193 122.578 122.820 -0.081 0.000 1.902 115 A HA -0.260 4.050 4.320 -0.018 0.000 0.217 115 A C 2.232 179.763 177.584 -0.089 0.000 1.181 115 A CA 1.930 53.935 52.037 -0.055 0.000 0.623 115 A CB -0.366 18.629 19.000 -0.009 0.000 0.818 115 A HN 0.418 nan 8.150 nan 0.000 0.443 116 K N -1.173 119.150 120.400 -0.128 0.000 2.057 116 K HA -0.069 4.240 4.320 -0.018 0.000 0.206 116 K C 2.396 178.861 176.600 -0.225 0.000 1.050 116 K CA 1.089 57.288 56.287 -0.146 0.000 0.935 116 K CB -0.132 32.289 32.500 -0.131 0.000 0.715 116 K HN 0.130 nan 8.250 nan 0.000 0.439 117 R N 1.253 121.512 120.500 -0.402 0.000 2.092 117 R HA -0.055 4.274 4.340 -0.018 0.000 0.231 117 R C 2.150 178.279 176.300 -0.285 0.000 1.119 117 R CA 1.368 57.195 56.100 -0.455 0.000 0.970 117 R CB -0.315 29.473 30.300 -0.852 0.000 0.864 117 R HN 0.107 nan 8.270 nan 0.000 0.440 118 R N 0.110 120.471 120.500 -0.232 0.000 2.073 118 R HA -0.067 4.262 4.340 -0.018 0.000 0.234 118 R C 2.010 178.318 176.300 0.013 0.000 1.134 118 R CA 1.852 57.892 56.100 -0.101 0.000 0.952 118 R CB -0.472 29.814 30.300 -0.024 0.000 0.850 118 R HN 0.189 nan 8.270 nan 0.000 0.433 119 A N 0.416 123.242 122.820 0.011 0.000 1.933 119 A HA -0.211 4.099 4.320 -0.018 0.000 0.218 119 A C 2.090 179.695 177.584 0.035 0.000 1.175 119 A CA 1.725 53.794 52.037 0.053 0.000 0.628 119 A CB -0.593 18.416 19.000 0.015 0.000 0.814 119 A HN 0.645 nan 8.150 nan 0.000 0.444 120 E N -0.268 119.912 120.200 -0.033 0.000 2.076 120 E HA -0.163 4.176 4.350 -0.018 0.000 0.190 120 E C 1.875 178.458 176.600 -0.030 0.000 0.979 120 E CA 1.004 57.378 56.400 -0.043 0.000 0.807 120 E CB -0.120 29.525 29.700 -0.091 0.000 0.761 120 E HN 0.726 nan 8.360 nan 0.000 0.454 121 E N -0.380 119.781 120.200 -0.065 0.000 2.106 121 E HA -0.176 4.163 4.350 -0.018 0.000 0.192 121 E C 2.142 178.716 176.600 -0.043 0.000 0.984 121 E CA 0.705 57.060 56.400 -0.074 0.000 0.806 121 E CB -0.077 29.536 29.700 -0.145 0.000 0.750 121 E HN 0.392 nan 8.360 nan 0.000 0.458 122 H N 0.184 119.266 119.070 0.019 0.000 2.389 122 H HA 0.009 4.555 4.556 -0.016 0.000 0.299 122 H C 2.109 177.461 175.328 0.041 0.000 1.081 122 H CA 1.252 57.321 56.048 0.034 0.000 1.345 122 H CB -0.136 29.639 29.762 0.022 0.000 1.393 122 H HN 0.178 nan 8.280 nan 0.000 0.520 123 A N 0.951 123.855 122.820 0.141 0.000 1.908 123 A HA -0.214 4.095 4.320 -0.018 0.000 0.218 123 A C 2.386 180.023 177.584 0.088 0.000 1.181 123 A CA 1.861 53.952 52.037 0.090 0.000 0.627 123 A CB -0.458 18.570 19.000 0.046 0.000 0.818 123 A HN 0.542 nan 8.150 nan 0.000 0.445 124 E N 0.063 120.305 120.200 0.069 0.000 2.077 124 E HA -0.222 4.118 4.350 -0.018 0.000 0.193 124 E C 1.807 178.523 176.600 0.193 0.000 0.989 124 E CA 1.383 57.815 56.400 0.053 0.000 0.800 124 E CB -0.307 29.430 29.700 0.061 0.000 0.746 124 E HN 0.791 nan 8.360 nan 0.000 0.452 125 N N -0.275 118.579 118.700 0.257 0.000 2.149 125 N HA -0.162 4.567 4.740 -0.018 0.000 0.188 125 N C 1.913 177.549 175.510 0.210 0.000 1.019 125 N CA 1.146 54.380 53.050 0.307 0.000 0.857 125 N CB 0.098 38.727 38.487 0.237 0.000 0.997 125 N HN 0.015 nan 8.380 nan 0.000 0.426 126 V N 0.777 120.776 119.914 0.142 0.000 2.287 126 V HA -0.282 3.828 4.120 -0.018 0.000 0.248 126 V C 1.912 178.038 176.094 0.053 0.000 1.053 126 V CA 1.671 64.010 62.300 0.066 0.000 1.027 126 V CB -0.779 31.080 31.823 0.061 0.000 0.646 126 V HN 0.390 nan 8.190 nan 0.000 0.447 127 Y N -0.198 120.084 120.300 -0.030 0.000 2.165 127 Y HA -0.320 4.219 4.550 -0.018 0.000 0.286 127 Y C 2.373 178.259 175.900 -0.024 0.000 1.155 127 Y CA 1.938 60.022 58.100 -0.027 0.000 1.164 127 Y CB -0.392 37.940 38.460 -0.214 0.000 0.978 127 Y HN 0.283 nan 8.280 nan 0.000 0.513 128 Y N -0.046 120.371 120.300 0.194 0.000 2.163 128 Y HA -0.189 4.350 4.550 -0.019 0.000 0.288 128 Y C 2.333 178.213 175.900 -0.033 0.000 1.136 128 Y CA 1.605 59.777 58.100 0.121 0.000 1.147 128 Y CB -0.903 37.706 38.460 0.249 0.000 0.987 128 Y HN 0.117 nan 8.280 nan 0.000 0.509 129 L N -1.343 119.922 121.223 0.070 0.000 2.131 129 L HA -0.227 4.102 4.340 -0.018 0.000 0.210 129 L C 2.023 178.788 176.870 -0.175 0.000 1.092 129 L CA 0.700 55.492 54.840 -0.080 0.000 0.759 129 L CB -0.532 41.410 42.059 -0.195 0.000 0.903 129 L HN 0.192 nan 8.230 nan 0.000 0.435 130 L N -2.022 119.015 121.223 -0.310 0.000 2.162 130 L HA -0.009 4.320 4.340 -0.018 0.000 0.205 130 L C 1.727 178.121 176.870 -0.793 0.000 1.086 130 L CA 1.843 56.303 54.840 -0.634 0.000 0.778 130 L CB -0.334 41.161 42.059 -0.940 0.000 0.928 130 L HN 0.120 nan 8.230 nan 0.000 0.446 131 F N -2.569 117.195 119.950 -0.309 0.000 2.747 131 F HA 0.276 4.794 4.527 -0.016 0.000 0.305 131 F C 1.118 176.817 175.800 -0.168 0.000 1.065 131 F CA -0.202 57.601 58.000 -0.327 0.000 1.230 131 F CB 0.683 39.287 39.000 -0.660 0.000 1.027 131 F HN -0.323 nan 8.300 nan 0.000 0.607 132 K N 1.116 121.572 120.400 0.093 0.000 3.262 132 K HA 0.287 4.597 4.320 -0.018 0.000 0.166 132 K C -2.400 174.346 176.600 0.243 0.000 1.091 132 K CA -1.633 54.786 56.287 0.220 0.000 0.798 132 K CB 0.464 33.193 32.500 0.381 0.000 0.953 132 K HN -0.099 nan 8.250 nan 0.000 0.588 133 P HA -0.149 nan 4.420 nan 0.000 0.220 133 P C 0.453 177.793 177.300 0.068 0.000 1.148 133 P CA 1.135 64.286 63.100 0.085 0.000 0.803 133 P CB 0.371 32.087 31.700 0.027 0.000 0.782 134 E N -1.206 119.040 120.200 0.077 0.000 2.265 134 E HA -0.210 4.129 4.350 -0.018 0.000 0.196 134 E C 2.010 178.632 176.600 0.037 0.000 0.996 134 E CA 0.637 57.066 56.400 0.047 0.000 0.832 134 E CB -0.923 28.810 29.700 0.055 0.000 0.756 134 E HN 0.297 nan 8.360 nan 0.000 0.491 135 Y N 1.822 122.097 120.300 -0.042 0.000 2.242 135 Y HA -0.133 4.406 4.550 -0.018 0.000 0.291 135 Y C 1.792 177.578 175.900 -0.189 0.000 1.137 135 Y CA 1.235 59.251 58.100 -0.139 0.000 1.181 135 Y CB -0.071 38.226 38.460 -0.272 0.000 0.989 135 Y HN -0.053 nan 8.280 nan 0.000 0.527 136 L N -0.865 120.209 121.223 -0.248 0.000 2.131 136 L HA -0.221 4.108 4.340 -0.018 0.000 0.210 136 L C 2.223 178.945 176.870 -0.248 0.000 1.092 136 L CA 1.715 56.386 54.840 -0.281 0.000 0.759 136 L CB -0.884 41.121 42.059 -0.089 0.000 0.903 136 L HN 0.199 nan 8.230 nan 0.000 0.435 137 T N -1.020 113.432 114.554 -0.169 0.000 2.867 137 T HA -0.116 4.223 4.350 -0.018 0.000 0.268 137 T C 2.050 176.654 174.700 -0.159 0.000 1.057 137 T CA 0.790 62.816 62.100 -0.124 0.000 1.136 137 T CB -0.107 68.722 68.868 -0.064 0.000 0.874 137 T HN 0.240 nan 8.240 nan 0.000 0.466 138 R N 0.410 120.771 120.500 -0.232 0.000 2.120 138 R HA 0.055 4.384 4.340 -0.018 0.000 0.234 138 R C 1.425 177.560 176.300 -0.276 0.000 1.123 138 R CA 0.911 56.869 56.100 -0.237 0.000 0.975 138 R CB -0.085 30.055 30.300 -0.267 0.000 0.866 138 R HN 0.324 nan 8.270 nan 0.000 0.446 139 M N -0.191 119.178 119.600 -0.385 0.000 2.453 139 M HA 0.195 4.664 4.480 -0.018 0.000 0.239 139 M C 0.114 176.305 176.300 -0.182 0.000 1.151 139 M CA -0.317 54.794 55.300 -0.315 0.000 0.989 139 M CB 0.107 32.435 32.600 -0.453 0.000 1.548 139 M HN -0.116 nan 8.290 nan 0.000 0.479 140 A N 0.498 123.230 122.820 -0.147 0.000 2.548 140 A HA 0.433 4.743 4.320 -0.018 0.000 0.247 140 A C 1.462 179.005 177.584 -0.067 0.000 1.067 140 A CA 0.900 52.883 52.037 -0.089 0.000 0.757 140 A CB -0.556 18.401 19.000 -0.071 0.000 0.996 140 A HN 0.896 nan 8.150 nan 0.000 0.504 141 G N 1.833 110.604 108.800 -0.048 0.000 2.153 141 G HA2 -0.237 3.712 3.960 -0.018 0.000 0.252 141 G HA3 -0.237 3.712 3.960 -0.018 0.000 0.252 141 G C 0.617 175.497 174.900 -0.033 0.000 0.994 141 G CA 0.780 45.860 45.100 -0.034 0.000 0.698 141 G HN 0.744 nan 8.290 nan 0.000 0.521 142 K N 0.202 120.576 120.400 -0.043 0.000 2.374 142 K HA 0.464 4.774 4.320 -0.018 0.000 0.196 142 K C 1.640 178.228 176.600 -0.020 0.000 1.023 142 K CA 0.659 56.923 56.287 -0.038 0.000 1.103 142 K CB -0.009 32.454 32.500 -0.062 0.000 0.848 142 K HN 1.447 nan 8.250 nan 0.000 0.528 143 G N 1.494 110.287 108.800 -0.013 0.000 2.314 143 G HA2 -0.255 3.694 3.960 -0.018 0.000 0.292 143 G HA3 -0.255 3.694 3.960 -0.018 0.000 0.292 143 G C -0.601 174.305 174.900 0.009 0.000 1.059 143 G CA -0.136 44.965 45.100 0.002 0.000 0.982 143 G HN 0.109 nan 8.290 nan 0.000 0.505 144 L N 0.471 121.695 121.223 0.002 0.000 2.349 144 L HA 0.649 4.978 4.340 -0.018 0.000 0.275 144 L C 0.726 177.605 176.870 0.014 0.000 1.115 144 L CA -0.186 54.658 54.840 0.006 0.000 0.820 144 L CB 1.011 43.064 42.059 -0.009 0.000 1.135 144 L HN 0.247 nan 8.230 nan 0.000 0.445 145 R N 2.645 123.159 120.500 0.022 0.000 2.670 145 R HA 0.513 4.843 4.340 -0.018 0.000 0.289 145 R C -1.009 175.281 176.300 -0.017 0.000 0.965 145 R CA -1.029 55.090 56.100 0.031 0.000 0.899 145 R CB 1.786 32.140 30.300 0.090 0.000 1.173 145 R HN 0.449 nan 8.270 nan 0.000 0.456 146 Q N 0.247 120.006 119.800 -0.069 0.000 2.325 146 Q HA 0.581 4.910 4.340 -0.018 0.000 0.262 146 Q C 0.757 176.692 176.000 -0.109 0.000 0.968 146 Q CA 0.466 56.162 55.803 -0.178 0.000 0.877 146 Q CB 1.913 30.344 28.738 -0.511 0.000 1.253 146 Q HN 0.924 nan 8.270 nan 0.000 0.448 147 G N 1.547 110.256 108.800 -0.152 0.000 3.146 147 G HA2 -0.245 3.704 3.960 -0.018 0.000 0.242 147 G HA3 -0.245 3.704 3.960 -0.018 0.000 0.242 147 G C -0.514 174.269 174.900 -0.196 0.000 1.853 147 G CA -0.731 44.218 45.100 -0.251 0.000 1.465 147 G HN 0.409 nan 8.290 nan 0.000 0.537 148 F N 3.176 123.190 119.950 0.106 0.000 2.440 148 F HA 0.534 5.050 4.527 -0.019 0.000 0.323 148 F C 1.267 177.136 175.800 0.115 0.000 1.192 148 F CA -0.439 57.667 58.000 0.176 0.000 1.252 148 F CB 0.333 39.425 39.000 0.153 0.000 1.214 148 F HN 0.208 nan 8.300 nan 0.000 0.578 149 E N 0.785 121.208 120.200 0.371 0.000 2.418 149 E HA -0.026 4.313 4.350 -0.018 0.000 0.261 149 E C -0.654 176.033 176.600 0.145 0.000 1.070 149 E CA -0.103 56.422 56.400 0.209 0.000 0.931 149 E CB 0.159 29.966 29.700 0.178 0.000 0.954 149 E HN 0.345 nan 8.360 nan 0.000 0.439 150 D N 0.798 121.256 120.400 0.097 0.000 2.455 150 D HA 0.044 4.674 4.640 -0.018 0.000 0.241 150 D C 0.845 177.179 176.300 0.055 0.000 1.138 150 D CA 0.198 54.237 54.000 0.066 0.000 0.877 150 D CB 0.947 41.775 40.800 0.047 0.000 1.187 150 D HN 0.464 nan 8.370 nan 0.000 0.451 151 A N 2.317 125.164 122.820 0.045 0.000 1.968 151 A HA 0.311 4.620 4.320 -0.018 0.000 0.217 151 A C 1.226 178.823 177.584 0.021 0.000 1.169 151 A CA 1.349 53.405 52.037 0.032 0.000 0.638 151 A CB -0.711 18.306 19.000 0.028 0.000 0.812 151 A HN 0.926 nan 8.150 nan 0.000 0.446 152 G N -1.126 107.685 108.800 0.018 0.000 2.781 152 G HA2 -0.013 3.936 3.960 -0.018 0.000 0.683 152 G HA3 -0.013 3.936 3.960 -0.018 0.000 0.683 152 G C -2.386 172.516 174.900 0.003 0.000 1.390 152 G CA -0.366 44.740 45.100 0.010 0.000 0.850 152 G HN 0.492 nan 8.290 nan 0.000 0.557 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 153 P CB 0.000 31.694 31.700 -0.009 0.000 0.726