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 2qnt_1_A DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGXRFV NPIPFVRDIN RSKSFYRDRL GLKILEDFGS FVLFETGFAI DATA SEQUENCE HEGRSLEETI WRTSSXXQEA YGRRNXLLYF EHADVDAAFQ DIAPHVELIH DATA SEQUENCE PLERQAWGQR VFRFYDPDGH AIEVGESL 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.452 175.510 -0.097 0.000 1.280 -5 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 -5 N CB 0.000 38.531 38.487 0.074 0.000 1.341 -4 L N 1.762 122.778 121.223 -0.345 0.000 2.450 -4 L HA -0.037 4.301 4.340 -0.003 0.000 0.224 -4 L C 0.444 177.029 176.870 -0.474 0.000 1.149 -4 L CA 1.095 55.636 54.840 -0.499 0.000 0.816 -4 L CB -0.254 41.342 42.059 -0.771 0.000 0.932 -4 L HN 0.536 nan 8.230 nan 0.000 0.449 -3 Y N -2.677 117.678 120.300 0.091 0.000 2.507 -3 Y HA 0.162 4.710 4.550 -0.003 0.000 0.254 -3 Y C 0.481 176.438 175.900 0.095 0.000 1.171 -3 Y CA -1.573 56.569 58.100 0.071 0.000 1.238 -3 Y CB -0.328 38.162 38.460 0.050 0.000 1.148 -3 Y HN -0.079 nan 8.280 nan 0.000 0.525 -2 F N 3.120 123.110 119.950 0.066 0.000 2.504 -2 F HA 0.247 4.772 4.527 -0.003 0.000 0.369 -2 F C 0.240 176.066 175.800 0.042 0.000 1.082 -2 F CA -0.501 57.531 58.000 0.052 0.000 1.216 -2 F CB 0.521 39.535 39.000 0.023 0.000 1.108 -2 F HN -0.008 nan 8.300 nan 0.000 0.554 -1 Q N 4.330 123.760 119.800 -0.616 0.000 2.215 -1 Q HA 0.591 4.929 4.340 -0.003 0.000 0.256 -1 Q C 0.392 175.983 176.000 -0.682 0.000 0.972 -1 Q CA -0.116 55.427 55.803 -0.433 0.000 0.889 -1 Q CB 1.457 30.048 28.738 -0.244 0.000 1.281 -1 Q HN 1.075 nan 8.270 nan 0.000 0.456 3 F N 5.212 125.159 119.950 -0.005 0.000 2.495 3 F HA 0.228 4.753 4.527 -0.003 0.000 0.365 3 F C 0.272 176.057 175.800 -0.024 0.000 1.090 3 F CA 0.145 58.139 58.000 -0.009 0.000 1.235 3 F CB 1.137 40.132 39.000 -0.008 0.000 1.119 3 F HN 0.298 nan 8.300 nan 0.000 0.562 4 V N 3.630 123.112 119.914 -0.720 0.000 2.735 4 V HA 0.135 4.253 4.120 -0.003 0.000 0.234 4 V C -0.643 175.012 176.094 -0.731 0.000 1.121 4 V CA 0.682 62.660 62.300 -0.535 0.000 1.160 4 V CB 0.071 31.728 31.823 -0.276 0.000 0.908 4 V HN 0.858 nan 8.190 nan 0.000 0.495 5 N N -0.419 117.748 118.700 -0.888 0.000 2.859 5 N HA 0.420 5.158 4.740 -0.003 0.000 0.250 5 N C -3.355 171.964 175.510 -0.318 0.000 1.341 5 N CA -1.444 51.241 53.050 -0.609 0.000 0.881 5 N CB 0.974 39.334 38.487 -0.211 0.000 1.516 5 N HN 0.002 nan 8.380 nan 0.000 0.503 6 P HA 0.452 nan 4.420 nan 0.000 0.281 6 P C -0.669 176.637 177.300 0.011 0.000 1.249 6 P CA -0.358 62.851 63.100 0.181 0.000 0.810 6 P CB 1.074 32.919 31.700 0.242 0.000 1.008 7 I N 2.271 122.862 120.570 0.035 0.000 2.698 7 I HA 0.229 4.397 4.170 -0.003 0.000 0.276 7 I C -2.396 173.766 176.117 0.075 0.000 1.166 7 I CA -2.261 59.078 61.300 0.065 0.000 1.101 7 I CB 1.321 39.423 38.000 0.171 0.000 1.305 7 I HN 0.064 nan 8.210 nan 0.000 0.526 8 P HA 0.065 nan 4.420 nan 0.000 0.266 8 P C -0.625 176.795 177.300 0.199 0.000 1.195 8 P CA 0.153 63.176 63.100 -0.128 0.000 0.768 8 P CB 0.313 31.788 31.700 -0.376 0.000 0.838 9 F N 1.640 121.545 119.950 -0.075 0.000 2.396 9 F HA 0.346 4.871 4.527 -0.003 0.000 0.343 9 F C 0.840 176.565 175.800 -0.125 0.000 1.104 9 F CA -1.183 56.647 58.000 -0.284 0.000 1.161 9 F CB 0.568 39.021 39.000 -0.911 0.000 1.146 9 F HN 0.038 nan 8.300 nan 0.000 0.522 10 V N 1.870 121.896 119.914 0.186 0.000 2.876 10 V HA 0.576 4.694 4.120 -0.003 0.000 0.312 10 V C 0.639 176.976 176.094 0.405 0.000 1.085 10 V CA -1.071 61.451 62.300 0.370 0.000 0.945 10 V CB 2.088 34.123 31.823 0.354 0.000 1.017 10 V HN 0.799 nan 8.190 nan 0.000 0.428 11 R N 0.708 121.466 120.500 0.430 0.000 2.119 11 R HA 0.093 4.431 4.340 -0.003 0.000 0.222 11 R C 0.107 176.534 176.300 0.211 0.000 1.088 11 R CA 1.388 57.681 56.100 0.322 0.000 0.984 11 R CB 0.276 30.695 30.300 0.198 0.000 0.884 11 R HN 0.953 nan 8.270 nan 0.000 0.447 12 D N -0.185 120.332 120.400 0.194 0.000 2.479 12 D HA 0.031 4.669 4.640 -0.003 0.000 0.246 12 D C 0.237 176.638 176.300 0.169 0.000 1.336 12 D CA -0.313 53.778 54.000 0.150 0.000 0.967 12 D CB 1.400 42.271 40.800 0.120 0.000 1.275 12 D HN -0.022 nan 8.370 nan 0.000 0.577 13 I N 4.114 124.776 120.570 0.152 0.000 2.286 13 I HA -0.187 3.981 4.170 -0.003 0.000 0.248 13 I C 1.677 177.892 176.117 0.163 0.000 1.115 13 I CA 1.216 62.611 61.300 0.159 0.000 1.392 13 I CB -0.025 38.038 38.000 0.107 0.000 1.065 13 I HN 0.359 nan 8.210 nan 0.000 0.418 14 N N 0.397 119.175 118.700 0.130 0.000 2.142 14 N HA -0.221 4.517 4.740 -0.003 0.000 0.186 14 N C 2.042 177.644 175.510 0.153 0.000 1.023 14 N CA 1.296 54.420 53.050 0.124 0.000 0.852 14 N CB -0.479 38.061 38.487 0.088 0.000 0.998 14 N HN 0.338 nan 8.380 nan 0.000 0.424 15 R N 0.766 121.356 120.500 0.149 0.000 2.075 15 R HA 0.059 4.397 4.340 -0.003 0.000 0.232 15 R C 2.299 178.732 176.300 0.222 0.000 1.126 15 R CA 1.442 57.635 56.100 0.155 0.000 0.963 15 R CB -0.619 29.751 30.300 0.116 0.000 0.858 15 R HN 0.047 nan 8.270 nan 0.000 0.435 16 S N -0.077 115.784 115.700 0.268 0.000 2.387 16 S HA -0.106 4.363 4.470 -0.003 0.000 0.226 16 S C 1.798 176.740 174.600 0.570 0.000 1.026 16 S CA 1.388 59.836 58.200 0.413 0.000 0.972 16 S CB -0.226 63.247 63.200 0.455 0.000 0.814 16 S HN 0.465 nan 8.310 nan 0.000 0.477 17 K N 0.922 121.589 120.400 0.445 0.000 2.026 17 K HA -0.107 4.211 4.320 -0.003 0.000 0.208 17 K C 2.296 179.138 176.600 0.404 0.000 1.048 17 K CA 1.887 58.458 56.287 0.474 0.000 0.929 17 K CB -0.447 32.216 32.500 0.271 0.000 0.713 17 K HN 0.512 nan 8.250 nan 0.000 0.439 18 S N 0.051 115.919 115.700 0.279 0.000 2.383 18 S HA -0.175 4.293 4.470 -0.003 0.000 0.227 18 S C 1.932 176.641 174.600 0.181 0.000 1.026 18 S CA 0.874 59.190 58.200 0.193 0.000 0.981 18 S CB -0.723 62.557 63.200 0.134 0.000 0.818 18 S HN 0.439 nan 8.310 nan 0.000 0.472 19 F N 1.705 121.694 119.950 0.064 0.000 2.069 19 F HA -0.060 4.465 4.527 -0.003 0.000 0.298 19 F C 2.139 177.872 175.800 -0.112 0.000 1.113 19 F CA 1.458 59.422 58.000 -0.061 0.000 1.214 19 F CB -0.642 38.277 39.000 -0.134 0.000 0.978 19 F HN 0.151 nan 8.300 nan 0.000 0.474 20 Y N -0.087 120.315 120.300 0.171 0.000 2.242 20 Y HA -0.147 4.401 4.550 -0.003 0.000 0.291 20 Y C 2.798 178.604 175.900 -0.156 0.000 1.137 20 Y CA 1.659 59.697 58.100 -0.104 0.000 1.181 20 Y CB -0.503 37.857 38.460 -0.166 0.000 0.989 20 Y HN -0.003 nan 8.280 nan 0.000 0.527 21 R N 0.556 121.169 120.500 0.189 0.000 2.064 21 R HA -0.153 4.185 4.340 -0.003 0.000 0.228 21 R C 1.354 177.667 176.300 0.021 0.000 1.144 21 R CA 2.203 58.404 56.100 0.167 0.000 0.932 21 R CB -0.345 30.097 30.300 0.236 0.000 0.833 21 R HN 0.235 nan 8.270 nan 0.000 0.429 22 D N -0.260 120.128 120.400 -0.021 0.000 2.162 22 D HA -0.069 4.569 4.640 -0.003 0.000 0.203 22 D C 2.122 178.320 176.300 -0.170 0.000 0.967 22 D CA 0.909 54.861 54.000 -0.079 0.000 0.840 22 D CB 0.043 40.797 40.800 -0.076 0.000 0.972 22 D HN 0.129 nan 8.370 nan 0.000 0.482 23 R N -0.237 120.083 120.500 -0.301 0.000 2.087 23 R HA 0.163 4.501 4.340 -0.003 0.000 0.216 23 R C 1.986 178.062 176.300 -0.373 0.000 1.114 23 R CA 0.242 56.103 56.100 -0.399 0.000 1.002 23 R CB -0.785 29.142 30.300 -0.621 0.000 0.903 23 R HN 0.171 nan 8.270 nan 0.000 0.445 24 L N -0.031 120.927 121.223 -0.442 0.000 2.509 24 L HA 0.240 4.578 4.340 -0.003 0.000 0.222 24 L C 0.979 177.760 176.870 -0.149 0.000 1.123 24 L CA 1.145 55.791 54.840 -0.322 0.000 0.856 24 L CB -0.328 41.476 42.059 -0.425 0.000 0.985 24 L HN 0.542 nan 8.230 nan 0.000 0.456 25 G N -0.340 108.401 108.800 -0.099 0.000 2.160 25 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.251 25 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.251 25 G C 0.346 175.256 174.900 0.017 0.000 1.008 25 G CA 0.128 45.218 45.100 -0.016 0.000 0.724 25 G HN 0.247 nan 8.290 nan 0.000 0.514 26 L N -0.335 120.894 121.223 0.010 0.000 2.436 26 L HA 0.443 4.781 4.340 -0.003 0.000 0.265 26 L C 0.487 177.492 176.870 0.225 0.000 1.168 26 L CA -0.345 54.542 54.840 0.079 0.000 0.815 26 L CB 0.592 42.579 42.059 -0.120 0.000 1.109 26 L HN -0.072 nan 8.230 nan 0.000 0.462 27 K N 3.074 123.641 120.400 0.278 0.000 2.235 27 K HA 0.481 4.799 4.320 -0.003 0.000 0.266 27 K C -0.462 176.305 176.600 0.278 0.000 0.980 27 K CA -0.556 55.867 56.287 0.226 0.000 0.849 27 K CB 1.935 34.508 32.500 0.120 0.000 1.098 27 K HN 0.450 nan 8.250 nan 0.000 0.445 28 I N 4.098 124.752 120.570 0.141 0.000 2.598 28 I HA -0.135 4.033 4.170 -0.003 0.000 0.284 28 I C 1.606 177.653 176.117 -0.117 0.000 1.140 28 I CA -0.046 61.181 61.300 -0.121 0.000 1.420 28 I CB 0.442 38.322 38.000 -0.200 0.000 1.387 28 I HN 0.449 nan 8.210 nan 0.000 0.553 29 L N 6.066 127.189 121.223 -0.168 0.000 2.102 29 L HA 0.204 4.542 4.340 -0.003 0.000 0.202 29 L C 0.507 177.251 176.870 -0.211 0.000 1.076 29 L CA 1.704 56.461 54.840 -0.139 0.000 0.761 29 L CB 0.008 42.010 42.059 -0.095 0.000 0.921 29 L HN 0.625 nan 8.230 nan 0.000 0.444 30 E N -0.712 119.298 120.200 -0.317 0.000 2.321 30 E HA 0.290 4.638 4.350 -0.003 0.000 0.278 30 E C -1.803 174.469 176.600 -0.546 0.000 0.902 30 E CA -0.468 55.656 56.400 -0.460 0.000 0.758 30 E CB 1.178 30.568 29.700 -0.517 0.000 1.213 30 E HN 0.086 nan 8.360 nan 0.000 0.426 31 D N 3.932 124.008 120.400 -0.540 0.000 2.440 31 D HA 0.221 4.860 4.640 -0.003 0.000 0.239 31 D C -0.494 175.568 176.300 -0.396 0.000 1.084 31 D CA -0.397 53.375 54.000 -0.380 0.000 0.843 31 D CB 0.449 41.101 40.800 -0.246 0.000 1.097 31 D HN 0.441 nan 8.370 nan 0.000 0.531 32 F N 1.894 121.769 119.950 -0.125 0.000 2.727 32 F HA 0.308 4.833 4.527 -0.003 0.000 0.302 32 F C 2.009 177.782 175.800 -0.045 0.000 1.097 32 F CA 0.372 58.342 58.000 -0.050 0.000 1.330 32 F CB 0.781 39.798 39.000 0.028 0.000 1.084 32 F HN 0.642 nan 8.300 nan 0.000 0.578 33 G N 0.033 108.881 108.800 0.080 0.000 4.731 33 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.266 33 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.266 33 G C 1.340 176.253 174.900 0.021 0.000 1.635 33 G CA 0.180 45.306 45.100 0.042 0.000 1.229 33 G HN 0.118 nan 8.290 nan 0.000 0.663 34 S N 0.320 116.016 115.700 -0.007 0.000 2.522 34 S HA 0.412 4.880 4.470 -0.003 0.000 0.227 34 S C 0.297 174.722 174.600 -0.292 0.000 0.986 34 S CA 1.000 59.129 58.200 -0.118 0.000 0.929 34 S CB 0.018 63.136 63.200 -0.137 0.000 0.769 34 S HN 0.628 nan 8.310 nan 0.000 0.529 35 F N 1.206 120.942 119.950 -0.358 0.000 2.561 35 F HA 0.569 5.094 4.527 -0.003 0.000 0.313 35 F C -1.558 174.218 175.800 -0.039 0.000 1.126 35 F CA -0.942 56.852 58.000 -0.343 0.000 0.918 35 F CB 1.365 40.107 39.000 -0.430 0.000 1.199 35 F HN -0.307 nan 8.300 nan 0.000 0.444 36 V N 6.923 126.561 119.914 -0.460 0.000 2.531 36 V HA 0.402 4.520 4.120 -0.003 0.000 0.301 36 V C -0.509 175.070 176.094 -0.859 0.000 1.034 36 V CA -0.735 61.214 62.300 -0.585 0.000 0.865 36 V CB 1.813 33.361 31.823 -0.459 0.000 0.995 36 V HN 0.643 nan 8.190 nan 0.000 0.424 37 L N 4.962 125.712 121.223 -0.787 0.000 2.295 37 L HA 0.615 4.953 4.340 -0.003 0.000 0.285 37 L C -0.801 175.750 176.870 -0.531 0.000 1.035 37 L CA -0.153 54.348 54.840 -0.564 0.000 0.806 37 L CB 1.238 43.090 42.059 -0.346 0.000 1.214 37 L HN 0.461 nan 8.230 nan 0.000 0.426 38 F N 0.512 120.409 119.950 -0.088 0.000 2.483 38 F HA 0.346 4.871 4.527 -0.003 0.000 0.329 38 F C 0.788 176.602 175.800 0.023 0.000 1.064 38 F CA -0.821 57.190 58.000 0.017 0.000 0.986 38 F CB 1.001 40.091 39.000 0.150 0.000 1.218 38 F HN 0.417 nan 8.300 nan 0.000 0.484 39 E N -0.029 120.310 120.200 0.232 0.000 2.415 39 E HA 0.167 4.515 4.350 -0.003 0.000 0.262 39 E C 0.525 177.221 176.600 0.161 0.000 1.038 39 E CA 1.193 57.676 56.400 0.138 0.000 0.921 39 E CB 0.367 30.128 29.700 0.101 0.000 0.950 39 E HN 0.848 nan 8.360 nan 0.000 0.438 40 T N -0.708 113.903 114.554 0.095 0.000 5.377 40 T HA -0.192 4.156 4.350 -0.003 0.000 0.273 40 T C 0.824 175.569 174.700 0.075 0.000 2.061 40 T CA 1.108 63.250 62.100 0.070 0.000 3.492 40 T CB -2.317 66.587 68.868 0.059 0.000 1.062 40 T HN 1.468 nan 8.240 nan 0.000 1.051 41 G N 0.168 109.023 108.800 0.092 0.000 2.132 41 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.234 41 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.234 41 G C -0.131 174.843 174.900 0.123 0.000 0.989 41 G CA 0.087 45.222 45.100 0.058 0.000 0.676 41 G HN 1.439 nan 8.290 nan 0.000 0.522 42 F N 1.201 121.169 119.950 0.030 0.000 2.432 42 F HA 0.755 5.280 4.527 -0.002 0.000 0.329 42 F C 0.272 176.168 175.800 0.160 0.000 1.076 42 F CA 0.084 58.108 58.000 0.040 0.000 1.018 42 F CB 1.612 40.605 39.000 -0.011 0.000 1.201 42 F HN 0.562 nan 8.300 nan 0.000 0.489 43 A N 5.385 127.784 122.820 -0.702 0.000 2.606 43 A HA 0.774 5.092 4.320 -0.003 0.000 0.293 43 A C -1.534 175.717 177.584 -0.555 0.000 1.082 43 A CA -0.659 51.120 52.037 -0.430 0.000 0.685 43 A CB 1.442 20.330 19.000 -0.187 0.000 1.284 43 A HN 0.882 nan 8.150 nan 0.000 0.408 44 I N -1.435 119.029 120.570 -0.177 0.000 2.865 44 I HA 0.748 4.916 4.170 -0.003 0.000 0.302 44 I C -1.090 175.187 176.117 0.268 0.000 1.140 44 I CA -0.616 60.702 61.300 0.030 0.000 1.021 44 I CB 2.476 40.553 38.000 0.128 0.000 1.233 44 I HN 0.748 nan 8.210 nan 0.000 0.427 45 H N 3.058 122.251 119.070 0.206 0.000 2.865 45 H HA 0.295 4.849 4.556 -0.003 0.000 0.362 45 H C -1.231 174.136 175.328 0.066 0.000 1.114 45 H CA -0.411 55.747 56.048 0.183 0.000 1.208 45 H CB 2.611 32.420 29.762 0.078 0.000 1.727 45 H HN 0.817 nan 8.280 nan 0.000 0.534 46 E N 2.090 122.432 120.200 0.237 0.000 2.529 46 E HA -0.025 4.323 4.350 -0.003 0.000 0.259 46 E C 0.472 177.140 176.600 0.114 0.000 0.966 46 E CA 0.743 57.260 56.400 0.194 0.000 0.937 46 E CB 0.829 30.613 29.700 0.141 0.000 0.923 46 E HN 0.924 nan 8.360 nan 0.000 0.468 47 G N 5.700 114.502 108.800 0.004 0.000 2.394 47 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.215 47 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.215 47 G C 1.462 176.241 174.900 -0.202 0.000 1.165 47 G CA 0.199 45.099 45.100 -0.333 0.000 0.784 47 G HN 0.530 nan 8.290 nan 0.000 0.535 48 R N 0.971 121.505 120.500 0.057 0.000 2.081 48 R HA -0.078 4.260 4.340 -0.003 0.000 0.235 48 R C 3.068 179.356 176.300 -0.020 0.000 1.131 48 R CA 1.651 57.783 56.100 0.055 0.000 0.960 48 R CB -0.468 29.888 30.300 0.093 0.000 0.856 48 R HN 0.528 nan 8.270 nan 0.000 0.436 49 S N 1.222 116.913 115.700 -0.016 0.000 2.368 49 S HA -0.130 4.338 4.470 -0.003 0.000 0.225 49 S C 2.001 176.503 174.600 -0.163 0.000 1.030 49 S CA 0.855 59.044 58.200 -0.020 0.000 0.999 49 S CB -0.340 62.912 63.200 0.087 0.000 0.844 49 S HN 0.162 nan 8.310 nan 0.000 0.459 50 L N 2.032 123.007 121.223 -0.413 0.000 2.109 50 L HA 0.120 4.458 4.340 -0.003 0.000 0.207 50 L C 2.403 179.022 176.870 -0.418 0.000 1.086 50 L CA 1.623 56.038 54.840 -0.709 0.000 0.760 50 L CB -0.976 40.323 42.059 -1.267 0.000 0.910 50 L HN 0.325 nan 8.230 nan 0.000 0.437 51 E N -0.587 119.441 120.200 -0.287 0.000 2.058 51 E HA -0.229 4.120 4.350 -0.003 0.000 0.194 51 E C 1.965 178.676 176.600 0.184 0.000 0.997 51 E CA 1.401 57.914 56.400 0.188 0.000 0.801 51 E CB -0.077 29.754 29.700 0.218 0.000 0.746 51 E HN 0.535 nan 8.360 nan 0.000 0.450 52 E N 0.174 120.400 120.200 0.044 0.000 2.077 52 E HA -0.138 4.210 4.350 -0.003 0.000 0.193 52 E C 2.236 178.828 176.600 -0.014 0.000 0.989 52 E CA 1.146 57.570 56.400 0.040 0.000 0.800 52 E CB -0.334 29.374 29.700 0.015 0.000 0.746 52 E HN 0.225 nan 8.360 nan 0.000 0.452 53 T N 1.659 116.155 114.554 -0.096 0.000 2.720 53 T HA -0.114 4.234 4.350 -0.003 0.000 0.268 53 T C 2.115 176.701 174.700 -0.189 0.000 1.037 53 T CA 1.053 63.063 62.100 -0.150 0.000 1.144 53 T CB -0.144 68.591 68.868 -0.222 0.000 0.864 53 T HN 0.100 nan 8.240 nan 0.000 0.444 54 I N -1.102 119.311 120.570 -0.262 0.000 2.235 54 I HA -0.041 4.127 4.170 -0.003 0.000 0.241 54 I C 2.065 177.922 176.117 -0.433 0.000 1.085 54 I CA 1.054 62.050 61.300 -0.505 0.000 1.378 54 I CB -0.077 37.327 38.000 -0.995 0.000 1.076 54 I HN 0.325 nan 8.210 nan 0.000 0.415 55 W N 0.484 121.770 121.300 -0.023 0.000 3.103 55 W HA 0.239 4.897 4.660 -0.003 0.000 0.325 55 W C 0.780 177.293 176.519 -0.010 0.000 1.170 55 W CA -0.187 57.156 57.345 -0.005 0.000 1.712 55 W CB 0.022 29.493 29.460 0.018 0.000 1.068 55 W HN 0.168 nan 8.180 nan 0.000 0.592 56 R N -0.216 120.380 120.500 0.161 0.000 3.953 56 R HA -0.202 4.136 4.340 -0.003 0.000 0.340 56 R C 0.060 176.423 176.300 0.106 0.000 1.195 56 R CA 1.393 57.549 56.100 0.094 0.000 0.929 56 R CB -1.930 28.407 30.300 0.061 0.000 1.402 56 R HN 0.011 nan 8.270 nan 0.000 0.540 57 T N -1.095 113.549 114.554 0.150 0.000 2.885 57 T HA 0.613 4.961 4.350 -0.003 0.000 0.322 57 T C -1.682 173.079 174.700 0.103 0.000 1.387 57 T CA 0.146 62.305 62.100 0.099 0.000 1.041 57 T CB 1.742 70.652 68.868 0.070 0.000 1.287 57 T HN 0.342 nan 8.240 nan 0.000 0.491 58 S N 1.468 117.205 115.700 0.062 0.000 2.537 58 S HA 0.750 5.218 4.470 -0.003 0.000 0.271 58 S C -0.555 174.064 174.600 0.031 0.000 1.148 58 S CA -0.523 57.710 58.200 0.055 0.000 0.868 58 S CB 1.586 64.836 63.200 0.084 0.000 1.115 58 S HN 0.951 nan 8.310 nan 0.000 0.461 63 E N 0.736 120.843 120.200 -0.154 0.000 2.410 63 E HA 0.534 4.883 4.350 -0.003 0.000 0.255 63 E C -0.194 176.266 176.600 -0.233 0.000 1.194 63 E CA -0.362 55.949 56.400 -0.149 0.000 0.955 63 E CB 0.475 30.113 29.700 -0.103 0.000 0.988 63 E HN 0.557 nan 8.360 nan 0.000 0.461 64 A N 0.977 123.685 122.820 -0.186 0.000 2.555 64 A HA -0.053 4.265 4.320 -0.003 0.000 0.233 64 A C -0.057 177.411 177.584 -0.193 0.000 1.060 64 A CA -0.059 51.858 52.037 -0.199 0.000 0.759 64 A CB -0.309 18.605 19.000 -0.143 0.000 0.995 64 A HN 0.701 nan 8.150 nan 0.000 0.506 65 Y N 1.723 121.983 120.300 -0.066 0.000 2.421 65 Y HA 0.051 4.599 4.550 -0.003 0.000 0.292 65 Y C 2.090 177.864 175.900 -0.210 0.000 1.136 65 Y CA 0.809 58.878 58.100 -0.052 0.000 1.255 65 Y CB -0.631 37.884 38.460 0.091 0.000 0.991 65 Y HN 0.710 nan 8.280 nan 0.000 0.552 66 G N 0.669 109.321 108.800 -0.247 0.000 2.335 66 G HA2 0.286 4.245 3.960 -0.003 0.000 0.268 66 G HA3 0.286 4.245 3.960 -0.003 0.000 0.268 66 G C 0.455 175.349 174.900 -0.010 0.000 1.228 66 G CA -0.417 44.565 45.100 -0.195 0.000 0.968 66 G HN 0.377 nan 8.290 nan 0.000 0.459 67 R N 1.699 122.251 120.500 0.086 0.000 2.637 67 R HA 0.189 4.527 4.340 -0.003 0.000 0.446 67 R C 0.542 176.894 176.300 0.086 0.000 1.024 67 R CA -0.688 55.454 56.100 0.070 0.000 1.080 67 R CB 0.410 30.750 30.300 0.066 0.000 1.421 67 R HN 0.673 nan 8.270 nan 0.000 0.593 68 R N 2.020 122.591 120.500 0.118 0.000 3.322 68 R HA -0.192 4.146 4.340 -0.003 0.000 0.253 68 R C -0.458 175.895 176.300 0.087 0.000 0.987 68 R CA 1.173 57.342 56.100 0.114 0.000 0.666 68 R CB -1.643 28.717 30.300 0.099 0.000 1.072 68 R HN 0.517 nan 8.270 nan 0.000 0.447 72 L N 5.035 126.320 121.223 0.103 0.000 2.257 72 L HA 0.427 4.766 4.340 -0.003 0.000 0.290 72 L C -1.231 175.692 176.870 0.088 0.000 1.044 72 L CA -0.528 54.362 54.840 0.084 0.000 0.810 72 L CB 1.027 43.190 42.059 0.174 0.000 1.193 72 L HN 0.620 nan 8.230 nan 0.000 0.425 73 Y N 4.758 124.966 120.300 -0.152 0.000 2.331 73 Y HA 0.574 5.122 4.550 -0.003 0.000 0.338 73 Y C -1.156 174.612 175.900 -0.220 0.000 0.976 73 Y CA -0.956 57.092 58.100 -0.085 0.000 1.137 73 Y CB 0.753 39.178 38.460 -0.058 0.000 1.172 73 Y HN 0.285 nan 8.280 nan 0.000 0.478 74 F N 3.446 123.015 119.950 -0.635 0.000 2.579 74 F HA 0.562 5.087 4.527 -0.003 0.000 0.324 74 F C -0.214 175.210 175.800 -0.625 0.000 1.058 74 F CA -0.954 56.728 58.000 -0.530 0.000 0.944 74 F CB 1.991 40.814 39.000 -0.294 0.000 1.245 74 F HN 0.369 nan 8.300 nan 0.000 0.477 75 E N 0.237 120.329 120.200 -0.180 0.000 2.277 75 E HA 0.316 4.664 4.350 -0.003 0.000 0.266 75 E C -1.484 175.161 176.600 0.076 0.000 0.901 75 E CA -0.922 55.435 56.400 -0.071 0.000 0.782 75 E CB 2.543 32.203 29.700 -0.067 0.000 1.228 75 E HN 0.454 nan 8.360 nan 0.000 0.424 76 H N 0.432 119.517 119.070 0.026 0.000 2.717 76 H HA 0.363 4.917 4.556 -0.003 0.000 0.366 76 H C -0.026 175.336 175.328 0.056 0.000 1.132 76 H CA -0.130 55.946 56.048 0.048 0.000 1.180 76 H CB 2.104 31.909 29.762 0.072 0.000 1.678 76 H HN 0.676 nan 8.280 nan 0.000 0.537 77 A N 2.780 125.607 122.820 0.011 0.000 1.978 77 A HA -0.126 4.192 4.320 -0.003 0.000 0.220 77 A C 0.683 178.397 177.584 0.216 0.000 1.170 77 A CA 1.810 53.898 52.037 0.085 0.000 0.636 77 A CB -0.027 18.960 19.000 -0.023 0.000 0.810 77 A HN 0.573 nan 8.150 nan 0.000 0.448 78 D N -0.962 119.719 120.400 0.468 0.000 2.400 78 D HA 0.279 4.917 4.640 -0.003 0.000 0.272 78 D C 0.557 176.949 176.300 0.153 0.000 1.220 78 D CA -0.245 53.916 54.000 0.268 0.000 0.897 78 D CB 0.899 41.822 40.800 0.206 0.000 1.134 78 D HN -0.093 nan 8.370 nan 0.000 0.507 79 V N 3.104 123.106 119.914 0.147 0.000 2.594 79 V HA -0.161 3.958 4.120 -0.003 0.000 0.253 79 V C 1.405 177.544 176.094 0.075 0.000 1.069 79 V CA 1.838 64.216 62.300 0.131 0.000 1.082 79 V CB 0.029 31.964 31.823 0.186 0.000 0.680 79 V HN 0.469 nan 8.190 nan 0.000 0.469 80 D N 0.442 120.865 120.400 0.039 0.000 2.117 80 D HA -0.128 4.510 4.640 -0.003 0.000 0.198 80 D C 2.196 178.496 176.300 0.001 0.000 0.982 80 D CA 1.600 55.612 54.000 0.020 0.000 0.828 80 D CB -0.144 40.663 40.800 0.012 0.000 0.967 80 D HN 0.553 nan 8.370 nan 0.000 0.464 81 A N 1.489 124.290 122.820 -0.030 0.000 1.902 81 A HA -0.036 4.283 4.320 -0.003 0.000 0.217 81 A C 2.380 179.875 177.584 -0.148 0.000 1.181 81 A CA 2.067 54.064 52.037 -0.066 0.000 0.623 81 A CB -0.655 18.330 19.000 -0.025 0.000 0.818 81 A HN 0.236 nan 8.150 nan 0.000 0.443 82 A N -1.084 121.572 122.820 -0.274 0.000 1.883 82 A HA -0.098 4.221 4.320 -0.003 0.000 0.217 82 A C 2.060 179.575 177.584 -0.115 0.000 1.186 82 A CA 1.742 53.608 52.037 -0.286 0.000 0.624 82 A CB -0.764 17.997 19.000 -0.398 0.000 0.822 82 A HN 0.681 nan 8.150 nan 0.000 0.444 83 F N 0.564 120.301 119.950 -0.355 0.000 2.134 83 F HA -0.194 4.331 4.527 -0.004 0.000 0.299 83 F C 2.492 178.002 175.800 -0.483 0.000 1.097 83 F CA 2.188 59.712 58.000 -0.794 0.000 1.264 83 F CB -0.482 38.017 39.000 -0.835 0.000 1.001 83 F HN 0.426 nan 8.300 nan 0.000 0.479 84 Q N 0.134 119.744 119.800 -0.318 0.000 2.124 84 Q HA -0.251 4.087 4.340 -0.003 0.000 0.202 84 Q C 1.849 177.655 176.000 -0.323 0.000 0.977 84 Q CA 2.082 57.690 55.803 -0.325 0.000 0.850 84 Q CB -0.387 28.263 28.738 -0.147 0.000 0.901 84 Q HN 0.608 nan 8.270 nan 0.000 0.429 85 D N -0.373 119.883 120.400 -0.241 0.000 2.194 85 D HA -0.116 4.522 4.640 -0.003 0.000 0.204 85 D C 1.637 177.848 176.300 -0.147 0.000 0.964 85 D CA 1.027 54.934 54.000 -0.155 0.000 0.846 85 D CB -0.170 40.571 40.800 -0.099 0.000 0.962 85 D HN 0.488 nan 8.370 nan 0.000 0.490 86 I N 0.367 120.778 120.570 -0.264 0.000 2.810 86 I HA 0.138 4.306 4.170 -0.003 0.000 0.262 86 I C 2.565 178.426 176.117 -0.426 0.000 1.131 86 I CA 0.579 61.714 61.300 -0.274 0.000 1.453 86 I CB -0.194 37.649 38.000 -0.262 0.000 1.161 86 I HN 0.030 nan 8.210 nan 0.000 0.444 87 A N 1.933 124.344 122.820 -0.682 0.000 1.917 87 A HA -0.149 4.169 4.320 -0.003 0.000 0.219 87 A C -0.149 177.111 177.584 -0.541 0.000 1.182 87 A CA 1.937 53.536 52.037 -0.730 0.000 0.633 87 A CB -2.042 16.154 19.000 -1.340 0.000 0.819 87 A HN 0.275 nan 8.150 nan 0.000 0.448 88 P HA -0.100 nan 4.420 nan 0.000 0.225 88 P C 0.520 177.471 177.300 -0.582 0.000 1.148 88 P CA 1.082 63.801 63.100 -0.635 0.000 0.779 88 P CB -0.109 31.115 31.700 -0.793 0.000 0.780 89 H N -1.838 117.141 119.070 -0.151 0.000 2.594 89 H HA 0.261 4.816 4.556 -0.002 0.000 0.279 89 H C 0.762 176.093 175.328 0.004 0.000 1.042 89 H CA 0.031 56.036 56.048 -0.072 0.000 1.177 89 H CB 0.227 29.933 29.762 -0.093 0.000 1.524 89 H HN 0.056 nan 8.280 nan 0.000 0.537 90 V N -2.025 117.908 119.914 0.033 0.000 3.040 90 V HA 0.373 4.491 4.120 -0.003 0.000 0.312 90 V C -0.064 176.097 176.094 0.111 0.000 1.115 90 V CA -1.330 61.044 62.300 0.123 0.000 0.998 90 V CB 3.225 35.083 31.823 0.058 0.000 1.042 90 V HN 0.053 nan 8.190 nan 0.000 0.433 91 E N 2.235 122.561 120.200 0.209 0.000 2.070 91 E HA 0.378 4.726 4.350 -0.003 0.000 0.282 91 E C -0.680 176.090 176.600 0.284 0.000 1.104 91 E CA -0.439 56.106 56.400 0.241 0.000 0.876 91 E CB 0.584 30.468 29.700 0.307 0.000 1.055 91 E HN 0.685 nan 8.360 nan 0.000 0.401 92 L N 5.381 126.720 121.223 0.193 0.000 2.426 92 L HA 0.066 4.405 4.340 -0.003 0.000 0.271 92 L C 1.477 178.422 176.870 0.124 0.000 1.169 92 L CA -0.093 54.859 54.840 0.186 0.000 0.836 92 L CB 0.624 42.786 42.059 0.172 0.000 1.112 92 L HN 0.725 nan 8.230 nan 0.000 0.465 93 I N 0.715 121.281 120.570 -0.006 0.000 2.400 93 I HA -0.075 4.093 4.170 -0.003 0.000 0.248 93 I C 0.288 176.472 176.117 0.112 0.000 1.109 93 I CA 0.545 61.830 61.300 -0.025 0.000 1.425 93 I CB 0.066 37.951 38.000 -0.192 0.000 1.094 93 I HN 0.756 nan 8.210 nan 0.000 0.425 94 H N -2.117 117.032 119.070 0.132 0.000 3.014 94 H HA 0.471 5.025 4.556 -0.003 0.000 0.337 94 H C -3.083 172.353 175.328 0.180 0.000 1.320 94 H CA -2.074 54.046 56.048 0.120 0.000 1.128 94 H CB 0.292 30.096 29.762 0.070 0.000 1.862 94 H HN -0.325 nan 8.280 nan 0.000 0.536 95 P HA 0.115 nan 4.420 nan 0.000 0.297 95 P C -0.355 176.931 177.300 -0.023 0.000 1.303 95 P CA -0.819 62.355 63.100 0.124 0.000 0.753 95 P CB 0.953 32.699 31.700 0.076 0.000 1.281 96 L N 0.507 121.327 121.223 -0.671 0.000 2.456 96 L HA 0.156 4.494 4.340 -0.003 0.000 0.277 96 L C -0.096 176.640 176.870 -0.222 0.000 1.124 96 L CA 0.919 55.465 54.840 -0.491 0.000 0.880 96 L CB -1.352 40.092 42.059 -1.026 0.000 1.192 96 L HN 0.257 nan 8.230 nan 0.000 0.463 97 E N 4.414 124.577 120.200 -0.061 0.000 2.292 97 E HA 0.329 4.678 4.350 -0.003 0.000 0.272 97 E C -1.022 175.498 176.600 -0.134 0.000 0.881 97 E CA -1.014 55.324 56.400 -0.104 0.000 0.754 97 E CB 1.874 31.493 29.700 -0.135 0.000 1.201 97 E HN 0.461 nan 8.360 nan 0.000 0.425 98 R N 2.715 123.120 120.500 -0.158 0.000 2.484 98 R HA 0.005 4.344 4.340 -0.003 0.000 0.293 98 R C -0.059 176.048 176.300 -0.320 0.000 1.023 98 R CA 0.085 56.061 56.100 -0.206 0.000 1.037 98 R CB 0.426 30.631 30.300 -0.157 0.000 0.951 98 R HN 0.398 nan 8.270 nan 0.000 0.418 99 Q N 2.374 121.858 119.800 -0.528 0.000 2.316 99 Q HA 0.146 4.484 4.340 -0.003 0.000 0.215 99 Q C 0.977 176.552 176.000 -0.710 0.000 1.020 99 Q CA 0.339 55.623 55.803 -0.866 0.000 0.970 99 Q CB 0.894 28.540 28.738 -1.820 0.000 1.187 99 Q HN 0.806 nan 8.270 nan 0.000 0.546 100 A N 0.375 122.854 122.820 -0.568 0.000 2.024 100 A HA -0.156 4.162 4.320 -0.003 0.000 0.220 100 A C 1.339 178.932 177.584 0.014 0.000 1.164 100 A CA 1.603 53.559 52.037 -0.135 0.000 0.643 100 A CB -0.698 18.355 19.000 0.088 0.000 0.806 100 A HN 0.812 nan 8.150 nan 0.000 0.451 101 W N -2.681 118.612 121.300 -0.012 0.000 3.353 101 W HA 0.481 5.140 4.660 -0.001 0.000 0.304 101 W C 0.983 177.503 176.519 0.001 0.000 1.273 101 W CA 0.081 57.421 57.345 -0.008 0.000 1.773 101 W CB -0.373 29.079 29.460 -0.014 0.000 1.095 101 W HN 0.548 nan 8.180 nan 0.000 0.676 102 G N 0.269 108.956 108.800 -0.188 0.000 2.213 102 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.236 102 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.236 102 G C 0.300 175.124 174.900 -0.127 0.000 0.991 102 G CA 0.136 45.170 45.100 -0.110 0.000 0.629 102 G HN 0.479 nan 8.290 nan 0.000 0.517 103 Q N 0.810 120.483 119.800 -0.211 0.000 2.288 103 Q HA 0.529 4.867 4.340 -0.003 0.000 0.254 103 Q C 0.216 176.133 176.000 -0.139 0.000 0.932 103 Q CA -0.612 55.152 55.803 -0.065 0.000 0.902 103 Q CB 0.443 29.279 28.738 0.163 0.000 1.203 103 Q HN 0.474 nan 8.270 nan 0.000 0.415 104 R N 2.131 122.612 120.500 -0.031 0.000 2.234 104 R HA 0.334 4.672 4.340 -0.003 0.000 0.324 104 R C -0.394 175.952 176.300 0.077 0.000 1.054 104 R CA -0.316 55.773 56.100 -0.019 0.000 0.912 104 R CB 0.927 31.220 30.300 -0.013 0.000 1.030 104 R HN 0.495 nan 8.270 nan 0.000 0.455 105 V N 0.980 120.956 119.914 0.104 0.000 3.078 105 V HA 0.798 4.916 4.120 -0.003 0.000 0.311 105 V C -0.988 175.300 176.094 0.325 0.000 1.138 105 V CA -1.141 61.289 62.300 0.217 0.000 1.007 105 V CB 1.895 33.861 31.823 0.239 0.000 1.045 105 V HN 0.691 nan 8.190 nan 0.000 0.432 106 F N 0.518 120.536 119.950 0.113 0.000 2.593 106 F HA 0.953 5.479 4.527 -0.002 0.000 0.320 106 F C -0.320 175.489 175.800 0.015 0.000 1.060 106 F CA -1.096 56.928 58.000 0.039 0.000 0.940 106 F CB 2.011 41.066 39.000 0.091 0.000 1.268 106 F HN 0.603 nan 8.300 nan 0.000 0.475 107 R N 1.863 122.255 120.500 -0.180 0.000 2.725 107 R HA 0.743 5.081 4.340 -0.003 0.000 0.277 107 R C -1.778 174.492 176.300 -0.051 0.000 0.987 107 R CA -0.849 55.093 56.100 -0.263 0.000 0.901 107 R CB 2.677 32.762 30.300 -0.359 0.000 1.207 107 R HN 0.890 nan 8.270 nan 0.000 0.463 108 F N -1.327 118.482 119.950 -0.235 0.000 2.817 108 F HA 0.497 5.022 4.527 -0.003 0.000 0.317 108 F C -1.770 173.867 175.800 -0.272 0.000 1.168 108 F CA -1.428 56.443 58.000 -0.216 0.000 0.911 108 F CB 0.798 39.818 39.000 0.033 0.000 1.337 108 F HN 0.221 nan 8.300 nan 0.000 0.464 109 Y N 1.399 121.863 120.300 0.273 0.000 2.361 109 Y HA 0.387 4.935 4.550 -0.003 0.000 0.332 109 Y C 0.257 176.243 175.900 0.144 0.000 1.101 109 Y CA -0.754 57.423 58.100 0.127 0.000 1.137 109 Y CB 0.801 39.310 38.460 0.082 0.000 1.207 109 Y HN 0.695 nan 8.280 nan 0.000 0.463 110 D N 2.390 122.887 120.400 0.161 0.000 2.398 110 D HA 0.132 4.770 4.640 -0.003 0.000 0.247 110 D C -2.147 173.974 176.300 -0.299 0.000 1.227 110 D CA -2.168 51.663 54.000 -0.282 0.000 0.980 110 D CB 0.543 41.291 40.800 -0.086 0.000 1.106 110 D HN 0.200 nan 8.370 nan 0.000 0.493 111 P HA -0.048 nan 4.420 nan 0.000 0.221 111 P C -0.072 177.179 177.300 -0.082 0.000 1.145 111 P CA 1.265 64.214 63.100 -0.251 0.000 0.795 111 P CB 0.137 31.705 31.700 -0.221 0.000 0.775 112 D N -2.677 117.707 120.400 -0.026 0.000 2.349 112 D HA 0.245 4.883 4.640 -0.003 0.000 0.214 112 D C 1.315 177.526 176.300 -0.149 0.000 1.063 112 D CA 0.593 54.575 54.000 -0.029 0.000 0.847 112 D CB -0.141 40.707 40.800 0.079 0.000 0.933 112 D HN 0.038 nan 8.370 nan 0.000 0.513 113 G N 0.643 109.387 108.800 -0.093 0.000 2.157 113 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.239 113 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.239 113 G C 0.013 174.970 174.900 0.094 0.000 0.982 113 G CA -0.456 44.593 45.100 -0.086 0.000 0.650 113 G HN 0.363 nan 8.290 nan 0.000 0.527 114 H N 0.669 119.877 119.070 0.230 0.000 2.815 114 H HA 0.516 5.070 4.556 -0.003 0.000 0.350 114 H C 0.883 176.351 175.328 0.233 0.000 1.080 114 H CA 0.674 56.865 56.048 0.238 0.000 1.433 114 H CB 1.192 31.108 29.762 0.257 0.000 1.432 114 H HN 0.573 nan 8.280 nan 0.000 0.592 115 A N 4.615 127.609 122.820 0.291 0.000 2.328 115 A HA 0.416 4.734 4.320 -0.003 0.000 0.284 115 A C -0.020 177.553 177.584 -0.018 0.000 1.160 115 A CA -0.459 51.620 52.037 0.070 0.000 0.818 115 A CB 0.017 19.052 19.000 0.059 0.000 1.087 115 A HN 0.466 nan 8.150 nan 0.000 0.504 116 I N 1.465 121.865 120.570 -0.283 0.000 2.569 116 I HA 0.486 4.654 4.170 -0.003 0.000 0.296 116 I C 0.059 175.861 176.117 -0.525 0.000 1.028 116 I CA -0.418 60.629 61.300 -0.421 0.000 1.082 116 I CB 1.564 39.040 38.000 -0.874 0.000 1.264 116 I HN 0.866 nan 8.210 nan 0.000 0.429 117 E N 4.482 124.555 120.200 -0.212 0.000 2.222 117 E HA 0.631 4.979 4.350 -0.003 0.000 0.267 117 E C -1.844 174.686 176.600 -0.116 0.000 0.884 117 E CA -0.551 55.773 56.400 -0.127 0.000 0.764 117 E CB 2.470 32.270 29.700 0.168 0.000 1.169 117 E HN 0.376 nan 8.360 nan 0.000 0.413 118 V N 3.581 123.316 119.914 -0.299 0.000 2.378 118 V HA 0.633 4.751 4.120 -0.003 0.000 0.288 118 V C 0.343 176.380 176.094 -0.095 0.000 1.016 118 V CA -0.417 61.721 62.300 -0.269 0.000 0.840 118 V CB 1.385 32.908 31.823 -0.501 0.000 0.994 118 V HN 0.745 nan 8.190 nan 0.000 0.431 119 G N 3.251 112.081 108.800 0.049 0.000 2.473 119 G HA2 0.652 4.611 3.960 -0.003 0.000 0.321 119 G HA3 0.652 4.611 3.960 -0.003 0.000 0.321 119 G C -0.435 174.568 174.900 0.171 0.000 1.200 119 G CA -0.659 44.553 45.100 0.186 0.000 0.963 119 G HN 0.803 nan 8.290 nan 0.000 0.483 120 E N 0.129 120.439 120.200 0.182 0.000 2.418 120 E HA 0.244 4.593 4.350 -0.003 0.000 0.261 120 E C -0.080 176.613 176.600 0.156 0.000 1.070 120 E CA -0.267 56.229 56.400 0.160 0.000 0.931 120 E CB 0.558 30.335 29.700 0.128 0.000 0.954 120 E HN 0.131 nan 8.360 nan 0.000 0.439 121 S N 1.611 117.387 115.700 0.127 0.000 2.560 121 S HA 0.150 4.618 4.470 -0.003 0.000 0.284 121 S C 0.232 174.902 174.600 0.117 0.000 1.327 121 S CA -0.398 57.865 58.200 0.106 0.000 1.055 121 S CB 0.160 63.405 63.200 0.074 0.000 0.868 121 S HN 0.335 nan 8.310 nan 0.000 0.506 122 L N 0.000 121.299 121.223 0.126 0.000 2.949 122 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 122 L CA 0.000 54.912 54.840 0.121 0.000 0.813 122 L CB 0.000 42.149 42.059 0.150 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502