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 2y0s_1_E DATA FIRST_RESID 1 DATA SEQUENCE MYKLIKARSI VRIPPNEFGK PLNEIALNEL RQQYQEKILK DLGLVLAILN DATA SEQUENCE VKTSEEGMLV FGDGATYHEV EFDMITYVPV VQEVVEGEVL QVDNYGVFVN DATA SEQUENCE LGPMDGLVHI SQITDDTLKY DNVRGIIFGE KSKKVIQKGD KVRARVISVA DATA SEQUENCE SXXXXXXPRI ALTMRQPYLG 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 0.000 175.941 176.300 -0.599 0.000 1.140 1 M CA 0.000 55.063 55.300 -0.395 0.000 0.988 1 M CB 0.000 32.342 32.600 -0.430 0.000 1.302 2 Y N 0.455 120.702 120.300 -0.088 0.000 2.602 2 Y HA 0.709 5.259 4.550 -0.000 0.000 0.342 2 Y C -0.340 175.547 175.900 -0.021 0.000 1.029 2 Y CA -0.773 57.314 58.100 -0.023 0.000 1.080 2 Y CB 1.631 40.117 38.460 0.044 0.000 1.284 2 Y HN -0.185 nan 8.280 nan 0.000 0.485 3 K N 1.444 121.952 120.400 0.181 0.000 2.525 3 K HA 0.455 4.775 4.320 0.000 0.000 0.254 3 K C -2.114 174.542 176.600 0.092 0.000 0.934 3 K CA -0.931 55.412 56.287 0.094 0.000 0.802 3 K CB 2.640 35.166 32.500 0.045 0.000 1.295 3 K HN 0.388 nan 8.250 nan 0.000 0.433 4 L N 4.979 126.241 121.223 0.064 0.000 2.277 4 L HA 0.494 4.834 4.340 0.000 0.000 0.284 4 L C -1.236 175.659 176.870 0.042 0.000 1.028 4 L CA -0.192 54.678 54.840 0.051 0.000 0.835 4 L CB 0.558 42.640 42.059 0.039 0.000 1.215 4 L HN 0.524 nan 8.230 nan 0.000 0.425 5 I N 5.118 125.714 120.570 0.043 0.000 2.362 5 I HA 0.340 4.510 4.170 0.000 0.000 0.289 5 I C -0.214 175.928 176.117 0.043 0.000 0.994 5 I CA -0.641 60.682 61.300 0.037 0.000 1.158 5 I CB 1.209 39.230 38.000 0.034 0.000 1.315 5 I HN 0.465 nan 8.210 nan 0.000 0.451 6 K N 6.067 126.490 120.400 0.040 0.000 2.281 6 K HA 0.761 5.081 4.320 0.000 0.000 0.272 6 K C -0.690 175.938 176.600 0.046 0.000 1.048 6 K CA -0.323 55.992 56.287 0.047 0.000 0.898 6 K CB 1.873 34.392 32.500 0.031 0.000 1.128 6 K HN 0.677 nan 8.250 nan 0.000 0.460 7 A N 3.411 126.272 122.820 0.069 0.000 2.469 7 A HA 0.657 4.977 4.320 0.000 0.000 0.299 7 A C -0.974 176.663 177.584 0.088 0.000 1.098 7 A CA -0.892 51.183 52.037 0.063 0.000 0.737 7 A CB 1.285 20.312 19.000 0.045 0.000 1.312 7 A HN 0.698 nan 8.150 nan 0.000 0.414 8 R N 0.307 120.847 120.500 0.067 0.000 2.460 8 R HA 0.659 4.999 4.340 0.000 0.000 0.303 8 R C -0.306 176.053 176.300 0.097 0.000 0.968 8 R CA 0.082 56.224 56.100 0.070 0.000 0.889 8 R CB 1.812 32.134 30.300 0.037 0.000 1.123 8 R HN 0.973 nan 8.270 nan 0.000 0.455 9 S N 2.099 117.883 115.700 0.140 0.000 2.685 9 S HA 0.664 5.134 4.470 0.000 0.000 0.282 9 S C -0.674 174.028 174.600 0.169 0.000 1.159 9 S CA -0.838 57.456 58.200 0.157 0.000 0.833 9 S CB 1.199 64.489 63.200 0.150 0.000 1.151 9 S HN 0.279 nan 8.310 nan 0.000 0.485 10 I N 0.440 121.121 120.570 0.186 0.000 2.863 10 I HA 0.814 4.984 4.170 0.000 0.000 0.311 10 I C -0.673 175.573 176.117 0.215 0.000 1.026 10 I CA -0.972 60.443 61.300 0.192 0.000 1.077 10 I CB 1.908 40.027 38.000 0.198 0.000 1.262 10 I HN 0.596 nan 8.210 nan 0.000 0.461 11 V N 3.809 123.838 119.914 0.192 0.000 2.808 11 V HA 0.532 4.652 4.120 0.000 0.000 0.308 11 V C -0.910 175.203 176.094 0.031 0.000 1.099 11 V CA -0.668 61.716 62.300 0.140 0.000 0.920 11 V CB 2.034 33.952 31.823 0.158 0.000 1.014 11 V HN 0.777 nan 8.190 nan 0.000 0.425 12 R N 5.406 125.855 120.500 -0.085 0.000 2.349 12 R HA 0.658 4.998 4.340 0.000 0.000 0.299 12 R C -1.218 174.976 176.300 -0.176 0.000 1.027 12 R CA -0.468 55.438 56.100 -0.322 0.000 0.958 12 R CB 1.036 31.090 30.300 -0.410 0.000 1.047 12 R HN 0.745 nan 8.270 nan 0.000 0.468 13 I N 7.263 127.727 120.570 -0.176 0.000 2.420 13 I HA 0.316 4.486 4.170 0.000 0.000 0.282 13 I C -2.051 173.917 176.117 -0.248 0.000 1.019 13 I CA -2.437 58.778 61.300 -0.141 0.000 1.130 13 I CB 1.933 39.903 38.000 -0.049 0.000 1.262 13 I HN 0.479 nan 8.210 nan 0.000 0.454 14 P HA 0.190 nan 4.420 nan 0.000 0.272 14 P C -2.302 174.630 177.300 -0.614 0.000 1.223 14 P CA -1.479 61.424 63.100 -0.327 0.000 0.784 14 P CB 0.347 31.923 31.700 -0.207 0.000 0.923 15 P HA -0.175 nan 4.420 nan 0.000 0.220 15 P C 1.087 178.129 177.300 -0.430 0.000 1.144 15 P CA 1.431 64.100 63.100 -0.718 0.000 0.800 15 P CB -0.222 31.376 31.700 -0.170 0.000 0.772 16 N N -0.462 118.074 118.700 -0.275 0.000 2.289 16 N HA -0.126 4.614 4.740 0.000 0.000 0.184 16 N C 0.607 176.027 175.510 -0.151 0.000 1.016 16 N CA 1.019 53.978 53.050 -0.153 0.000 0.872 16 N CB -0.363 38.059 38.487 -0.108 0.000 0.973 16 N HN 0.329 nan 8.380 nan 0.000 0.433 17 E N -0.600 119.446 120.200 -0.257 0.000 3.105 17 E HA 0.146 4.496 4.350 0.000 0.000 0.219 17 E C -0.897 175.629 176.600 -0.123 0.000 1.064 17 E CA -0.353 55.951 56.400 -0.160 0.000 1.342 17 E CB 0.154 29.776 29.700 -0.131 0.000 1.295 17 E HN 0.056 nan 8.360 nan 0.000 0.438 18 F N 0.550 120.496 119.950 -0.007 0.000 2.385 18 F HA 0.410 4.937 4.527 -0.000 0.000 0.336 18 F C 1.603 177.398 175.800 -0.008 0.000 1.100 18 F CA -0.282 57.715 58.000 -0.005 0.000 1.116 18 F CB 1.543 40.544 39.000 0.002 0.000 1.166 18 F HN 0.265 nan 8.300 nan 0.000 0.511 19 G N 2.038 110.964 108.800 0.211 0.000 2.176 19 G HA2 -0.253 3.707 3.960 0.000 0.000 0.253 19 G HA3 -0.253 3.707 3.960 0.000 0.000 0.253 19 G C 0.107 175.044 174.900 0.060 0.000 0.979 19 G CA -0.401 44.758 45.100 0.098 0.000 0.641 19 G HN 0.543 nan 8.290 nan 0.000 0.530 20 K N 1.329 121.763 120.400 0.058 0.000 2.164 20 K HA 0.512 4.832 4.320 0.000 0.000 0.258 20 K C -2.306 174.299 176.600 0.009 0.000 0.951 20 K CA -1.924 54.377 56.287 0.023 0.000 0.844 20 K CB 1.762 34.268 32.500 0.010 0.000 1.099 20 K HN 0.003 nan 8.250 nan 0.000 0.435 21 P HA -0.051 nan 4.420 nan 0.000 0.261 21 P C 0.209 177.491 177.300 -0.031 0.000 1.183 21 P CA 0.055 63.146 63.100 -0.015 0.000 0.761 21 P CB 0.507 32.200 31.700 -0.012 0.000 0.785 22 L N 2.976 124.165 121.223 -0.057 0.000 2.131 22 L HA -0.165 4.175 4.340 0.000 0.000 0.210 22 L C 2.196 179.024 176.870 -0.072 0.000 1.092 22 L CA 1.580 56.364 54.840 -0.095 0.000 0.759 22 L CB -0.927 41.022 42.059 -0.184 0.000 0.903 22 L HN 0.338 nan 8.230 nan 0.000 0.435 23 N N -0.280 118.387 118.700 -0.056 0.000 2.149 23 N HA -0.244 4.496 4.740 0.000 0.000 0.188 23 N C 1.806 177.313 175.510 -0.004 0.000 1.019 23 N CA 1.343 54.370 53.050 -0.040 0.000 0.857 23 N CB -0.205 38.261 38.487 -0.036 0.000 0.997 23 N HN 0.539 nan 8.380 nan 0.000 0.426 24 E N 0.758 120.956 120.200 -0.004 0.000 2.106 24 E HA -0.128 4.222 4.350 0.000 0.000 0.192 24 E C 1.591 178.202 176.600 0.019 0.000 0.984 24 E CA 0.718 57.125 56.400 0.011 0.000 0.806 24 E CB 0.116 29.818 29.700 0.003 0.000 0.750 24 E HN 0.137 nan 8.360 nan 0.000 0.458 25 I N 1.486 122.058 120.570 0.003 0.000 2.286 25 I HA -0.145 4.025 4.170 0.000 0.000 0.245 25 I C 2.628 178.767 176.117 0.036 0.000 1.104 25 I CA 1.170 62.472 61.300 0.003 0.000 1.397 25 I CB -1.589 36.395 38.000 -0.028 0.000 1.072 25 I HN 0.129 nan 8.210 nan 0.000 0.417 26 A N 0.571 123.421 122.820 0.050 0.000 2.015 26 A HA -0.123 4.197 4.320 0.000 0.000 0.219 26 A C 2.434 180.180 177.584 0.270 0.000 1.163 26 A CA 1.041 53.160 52.037 0.137 0.000 0.646 26 A CB -0.571 18.465 19.000 0.061 0.000 0.806 26 A HN 0.390 nan 8.150 nan 0.000 0.448 27 L N -0.615 120.721 121.223 0.189 0.000 2.049 27 L HA -0.132 4.208 4.340 0.000 0.000 0.203 27 L C 2.136 179.062 176.870 0.093 0.000 1.074 27 L CA 1.262 56.211 54.840 0.183 0.000 0.749 27 L CB -0.381 41.755 42.059 0.129 0.000 0.907 27 L HN 0.326 nan 8.230 nan 0.000 0.439 28 N N 0.321 119.060 118.700 0.064 0.000 2.149 28 N HA -0.218 4.522 4.740 0.000 0.000 0.188 28 N C 1.376 176.911 175.510 0.042 0.000 1.019 28 N CA 1.287 54.360 53.050 0.038 0.000 0.857 28 N CB -0.206 38.294 38.487 0.022 0.000 0.997 28 N HN 0.406 nan 8.380 nan 0.000 0.426 29 E N -0.579 119.658 120.200 0.061 0.000 2.502 29 E HA 0.051 4.401 4.350 0.000 0.000 0.194 29 E C 0.813 177.478 176.600 0.109 0.000 1.062 29 E CA 0.095 56.537 56.400 0.070 0.000 0.867 29 E CB 0.192 29.934 29.700 0.070 0.000 0.888 29 E HN 0.260 nan 8.360 nan 0.000 0.510 30 L N -0.503 120.764 121.223 0.072 0.000 2.609 30 L HA 0.120 4.460 4.340 0.000 0.000 0.230 30 L C 2.056 178.946 176.870 0.034 0.000 1.087 30 L CA 0.329 55.187 54.840 0.031 0.000 0.874 30 L CB 0.316 42.117 42.059 -0.429 0.000 1.114 30 L HN -0.121 nan 8.230 nan 0.000 0.488 31 R N -0.784 119.727 120.500 0.018 0.000 2.119 31 R HA -0.023 4.317 4.340 0.000 0.000 0.222 31 R C 1.694 178.006 176.300 0.020 0.000 1.088 31 R CA 0.904 57.014 56.100 0.016 0.000 0.984 31 R CB 0.032 30.340 30.300 0.014 0.000 0.884 31 R HN 0.406 nan 8.270 nan 0.000 0.447 32 Q N -0.416 119.396 119.800 0.020 0.000 2.425 32 Q HA -0.025 4.315 4.340 0.000 0.000 0.204 32 Q C 0.991 176.976 176.000 -0.025 0.000 0.933 32 Q CA 0.683 56.486 55.803 -0.000 0.000 0.939 32 Q CB 0.676 29.413 28.738 -0.002 0.000 1.044 32 Q HN 0.351 nan 8.270 nan 0.000 0.513 33 Q N -2.071 117.721 119.800 -0.012 0.000 2.140 33 Q HA 0.119 4.459 4.340 0.000 0.000 0.227 33 Q C 0.037 175.777 176.000 -0.434 0.000 0.798 33 Q CA 0.140 55.841 55.803 -0.170 0.000 0.987 33 Q CB 0.971 29.651 28.738 -0.096 0.000 1.161 33 Q HN 0.323 nan 8.270 nan 0.000 0.480 34 Y N -0.345 119.910 120.300 -0.075 0.000 2.728 34 Y HA 0.165 4.715 4.550 -0.000 0.000 0.267 34 Y C 0.406 176.270 175.900 -0.060 0.000 1.169 34 Y CA -0.432 57.620 58.100 -0.080 0.000 1.168 34 Y CB 0.694 39.071 38.460 -0.138 0.000 1.370 34 Y HN -0.108 nan 8.280 nan 0.000 0.482 35 Q N 2.397 122.249 119.800 0.087 0.000 2.269 35 Q HA -0.049 4.291 4.340 0.000 0.000 0.300 35 Q C -0.490 175.526 176.000 0.027 0.000 1.070 35 Q CA 0.988 56.817 55.803 0.043 0.000 0.957 35 Q CB 0.010 28.761 28.738 0.022 0.000 1.131 35 Q HN 0.308 nan 8.270 nan 0.000 0.377 36 E N 1.617 121.836 120.200 0.031 0.000 2.260 36 E HA -0.233 4.117 4.350 0.000 0.000 0.204 36 E C -1.139 175.469 176.600 0.014 0.000 1.319 36 E CA 0.611 57.024 56.400 0.021 0.000 0.679 36 E CB -0.659 29.047 29.700 0.009 0.000 1.158 36 E HN 0.441 nan 8.360 nan 0.000 0.376 37 K N -0.250 120.165 120.400 0.025 0.000 2.578 37 K HA 0.619 4.939 4.320 0.000 0.000 0.287 37 K C -0.817 175.800 176.600 0.027 0.000 1.010 37 K CA -0.990 55.303 56.287 0.010 0.000 0.889 37 K CB 1.462 33.950 32.500 -0.019 0.000 1.514 37 K HN 0.020 nan 8.250 nan 0.000 0.424 38 I N 2.195 122.774 120.570 0.015 0.000 2.362 38 I HA 0.357 4.527 4.170 0.000 0.000 0.289 38 I C -1.220 174.910 176.117 0.022 0.000 0.994 38 I CA -0.815 60.501 61.300 0.026 0.000 1.158 38 I CB 0.830 38.842 38.000 0.019 0.000 1.315 38 I HN 0.164 nan 8.210 nan 0.000 0.451 39 L N 6.099 127.347 121.223 0.042 0.000 2.404 39 L HA 0.405 4.745 4.340 0.000 0.000 0.272 39 L C -0.043 176.855 176.870 0.045 0.000 0.980 39 L CA -0.771 54.097 54.840 0.047 0.000 0.836 39 L CB 1.429 43.544 42.059 0.093 0.000 1.238 39 L HN 0.389 nan 8.230 nan 0.000 0.408 40 K N 2.894 123.313 120.400 0.032 0.000 2.396 40 K HA -0.219 4.101 4.320 0.000 0.000 0.248 40 K C 0.572 177.189 176.600 0.028 0.000 1.076 40 K CA 1.469 57.771 56.287 0.026 0.000 1.162 40 K CB -0.180 32.335 32.500 0.024 0.000 0.743 40 K HN 0.999 nan 8.250 nan 0.000 0.490 41 D N 0.164 120.575 120.400 0.019 0.000 3.028 41 D HA -0.273 4.367 4.640 0.000 0.000 0.211 41 D C 0.262 176.571 176.300 0.016 0.000 1.136 41 D CA 1.817 55.825 54.000 0.013 0.000 0.987 41 D CB -0.955 39.853 40.800 0.012 0.000 1.128 41 D HN 0.420 nan 8.370 nan 0.000 0.406 42 L N -0.685 120.555 121.223 0.028 0.000 2.185 42 L HA 0.589 4.929 4.340 0.000 0.000 0.198 42 L C 2.113 179.001 176.870 0.029 0.000 1.079 42 L CA 1.753 56.613 54.840 0.033 0.000 0.780 42 L CB -0.658 41.432 42.059 0.052 0.000 0.955 42 L HN 0.701 nan 8.230 nan 0.000 0.462 43 G N -1.033 107.791 108.800 0.039 0.000 2.295 43 G HA2 -0.092 3.868 3.960 0.000 0.000 0.195 43 G HA3 -0.092 3.868 3.960 0.000 0.000 0.195 43 G C -1.562 173.381 174.900 0.071 0.000 1.269 43 G CA -0.829 44.300 45.100 0.048 0.000 1.170 43 G HN -0.065 nan 8.290 nan 0.000 0.511 44 L N 1.153 122.436 121.223 0.101 0.000 2.282 44 L HA 0.549 4.889 4.340 0.000 0.000 0.287 44 L C 0.936 177.867 176.870 0.101 0.000 1.075 44 L CA -0.191 54.708 54.840 0.098 0.000 0.839 44 L CB 1.010 43.132 42.059 0.104 0.000 1.219 44 L HN 0.773 nan 8.230 nan 0.000 0.434 45 V N 5.843 125.808 119.914 0.085 0.000 2.415 45 V HA 0.058 4.178 4.120 0.000 0.000 0.267 45 V C 1.053 177.187 176.094 0.067 0.000 1.042 45 V CA 0.081 62.428 62.300 0.078 0.000 1.000 45 V CB 0.762 32.630 31.823 0.075 0.000 1.015 45 V HN 0.748 nan 8.190 nan 0.000 0.478 46 L N 6.763 128.030 121.223 0.073 0.000 2.068 46 L HA 0.426 4.766 4.340 0.000 0.000 0.204 46 L C 1.082 177.975 176.870 0.040 0.000 1.076 46 L CA 1.992 56.868 54.840 0.060 0.000 0.753 46 L CB -0.431 41.677 42.059 0.082 0.000 0.910 46 L HN 0.840 nan 8.230 nan 0.000 0.439 47 A N -0.971 121.870 122.820 0.035 0.000 2.572 47 A HA 0.675 4.995 4.320 0.000 0.000 0.295 47 A C -1.322 176.264 177.584 0.004 0.000 1.072 47 A CA -0.512 51.536 52.037 0.019 0.000 0.691 47 A CB 1.310 20.325 19.000 0.025 0.000 1.291 47 A HN -0.043 nan 8.150 nan 0.000 0.404 48 I N 2.214 122.779 120.570 -0.009 0.000 2.362 48 I HA 0.401 4.571 4.170 0.000 0.000 0.289 48 I C -0.310 175.839 176.117 0.054 0.000 0.994 48 I CA -0.048 61.246 61.300 -0.011 0.000 1.158 48 I CB 0.923 38.851 38.000 -0.119 0.000 1.315 48 I HN 0.608 nan 8.210 nan 0.000 0.451 49 L N 4.415 125.689 121.223 0.084 0.000 2.694 49 L HA 0.262 4.602 4.340 0.000 0.000 0.228 49 L C 0.395 177.317 176.870 0.087 0.000 1.048 49 L CA 0.627 55.511 54.840 0.073 0.000 0.887 49 L CB 0.035 42.121 42.059 0.047 0.000 1.265 49 L HN 0.485 nan 8.230 nan 0.000 0.492 50 N N 0.384 119.147 118.700 0.106 0.000 2.462 50 N HA 0.303 5.043 4.740 0.000 0.000 0.242 50 N C -0.914 174.631 175.510 0.059 0.000 1.010 50 N CA 0.073 53.161 53.050 0.064 0.000 0.939 50 N CB 1.792 40.299 38.487 0.034 0.000 1.127 50 N HN -0.188 nan 8.380 nan 0.000 0.509 51 V N 3.043 122.961 119.914 0.006 0.000 2.384 51 V HA 0.442 4.562 4.120 0.000 0.000 0.287 51 V C -0.810 175.170 176.094 -0.190 0.000 1.020 51 V CA -0.498 61.723 62.300 -0.131 0.000 0.850 51 V CB 0.559 32.408 31.823 0.044 0.000 0.987 51 V HN 0.451 nan 8.190 nan 0.000 0.436 52 K N 4.906 125.114 120.400 -0.320 0.000 2.664 52 K HA 0.384 4.704 4.320 0.000 0.000 0.234 52 K C -0.917 175.551 176.600 -0.221 0.000 0.980 52 K CA -0.428 55.733 56.287 -0.209 0.000 0.996 52 K CB 1.809 34.216 32.500 -0.155 0.000 1.190 52 K HN 0.693 nan 8.250 nan 0.000 0.479 53 T N 1.328 115.784 114.554 -0.164 0.000 2.733 53 T HA 0.097 4.447 4.350 0.000 0.000 0.294 53 T C 0.501 175.164 174.700 -0.062 0.000 0.956 53 T CA -0.657 61.366 62.100 -0.128 0.000 0.987 53 T CB 0.792 69.573 68.868 -0.146 0.000 0.920 53 T HN 0.568 nan 8.240 nan 0.000 0.470 54 S N 2.727 118.430 115.700 0.004 0.000 2.643 54 S HA -0.084 4.386 4.470 0.000 0.000 0.310 54 S C 1.058 175.735 174.600 0.129 0.000 1.253 54 S CA -0.248 57.993 58.200 0.070 0.000 1.047 54 S CB 0.544 63.807 63.200 0.105 0.000 0.767 54 S HN 0.765 nan 8.310 nan 0.000 0.498 55 E N 1.585 121.839 120.200 0.090 0.000 2.152 55 E HA -0.043 4.307 4.350 0.000 0.000 0.192 55 E C 0.358 177.100 176.600 0.236 0.000 0.983 55 E CA 0.791 57.242 56.400 0.084 0.000 0.818 55 E CB 0.145 29.868 29.700 0.038 0.000 0.758 55 E HN 0.755 nan 8.360 nan 0.000 0.467 56 E N 0.265 120.593 120.200 0.213 0.000 2.197 56 E HA 0.382 4.732 4.350 0.000 0.000 0.281 56 E C -0.476 176.089 176.600 -0.059 0.000 0.995 56 E CA -0.435 56.043 56.400 0.130 0.000 0.808 56 E CB 1.767 31.492 29.700 0.043 0.000 1.093 56 E HN 0.054 nan 8.360 nan 0.000 0.394 57 G N 2.748 111.248 108.800 -0.501 0.000 2.495 57 G HA2 0.454 4.414 3.960 0.000 0.000 0.318 57 G HA3 0.454 4.414 3.960 0.000 0.000 0.318 57 G C -0.294 174.416 174.900 -0.316 0.000 1.257 57 G CA -0.742 43.806 45.100 -0.920 0.000 0.962 57 G HN 0.369 nan 8.290 nan 0.000 0.483 58 M N 1.135 120.643 119.600 -0.152 0.000 2.245 58 M HA 0.256 4.736 4.480 0.000 0.000 0.344 58 M C -0.296 176.017 176.300 0.021 0.000 1.170 58 M CA 0.208 55.483 55.300 -0.042 0.000 1.135 58 M CB 1.191 33.788 32.600 -0.006 0.000 1.574 58 M HN 0.220 nan 8.290 nan 0.000 0.452 59 L N 3.387 124.609 121.223 -0.001 0.000 2.325 59 L HA 0.554 4.894 4.340 0.000 0.000 0.281 59 L C -0.684 176.171 176.870 -0.025 0.000 1.004 59 L CA -0.645 54.212 54.840 0.029 0.000 0.823 59 L CB 1.684 43.737 42.059 -0.009 0.000 1.236 59 L HN 0.511 nan 8.230 nan 0.000 0.415 60 V N 3.914 123.832 119.914 0.006 0.000 3.336 60 V HA 0.304 4.424 4.120 0.000 0.000 0.314 60 V C 0.597 176.685 176.094 -0.010 0.000 1.088 60 V CA 0.072 62.356 62.300 -0.026 0.000 1.033 60 V CB 1.929 33.688 31.823 -0.107 0.000 1.181 60 V HN 0.708 nan 8.190 nan 0.000 0.449 61 F N 1.623 121.569 119.950 -0.007 0.000 2.037 61 F HA 0.122 4.649 4.527 0.000 0.000 0.291 61 F C 2.329 178.145 175.800 0.027 0.000 1.137 61 F CA 2.231 60.238 58.000 0.010 0.000 1.178 61 F CB -0.905 38.094 39.000 -0.001 0.000 0.995 61 F HN 0.653 nan 8.300 nan 0.000 0.472 62 G N -1.678 107.260 108.800 0.229 0.000 2.462 62 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 62 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 62 G C -0.295 174.685 174.900 0.133 0.000 1.121 62 G CA 1.042 46.233 45.100 0.152 0.000 0.758 62 G HN 0.294 nan 8.290 nan 0.000 0.559 63 D N -2.131 118.360 120.400 0.152 0.000 2.757 63 D HA 0.485 5.125 4.640 0.000 0.000 0.249 63 D C 1.190 177.591 176.300 0.170 0.000 1.168 63 D CA -0.151 53.950 54.000 0.168 0.000 0.870 63 D CB 1.324 42.272 40.800 0.245 0.000 1.411 63 D HN -0.092 nan 8.370 nan 0.000 0.525 64 G N 2.096 110.972 108.800 0.127 0.000 2.650 64 G HA2 0.226 4.186 3.960 0.000 0.000 0.214 64 G HA3 0.226 4.186 3.960 0.000 0.000 0.214 64 G C 0.742 175.745 174.900 0.172 0.000 1.136 64 G CA 0.475 45.657 45.100 0.135 0.000 0.789 64 G HN 0.660 nan 8.290 nan 0.000 0.536 65 A N 0.826 123.711 122.820 0.107 0.000 2.483 65 A HA 0.503 4.823 4.320 0.000 0.000 0.238 65 A C 0.985 178.607 177.584 0.063 0.000 1.070 65 A CA 0.455 52.498 52.037 0.011 0.000 0.770 65 A CB -0.003 18.910 19.000 -0.144 0.000 1.008 65 A HN 0.513 nan 8.150 nan 0.000 0.497 66 T N -0.640 113.963 114.554 0.081 0.000 2.897 66 T HA 0.496 4.846 4.350 0.000 0.000 0.294 66 T C -0.743 173.933 174.700 -0.040 0.000 1.004 66 T CA 0.040 62.207 62.100 0.112 0.000 1.106 66 T CB 0.352 69.377 68.868 0.261 0.000 0.949 66 T HN 0.359 nan 8.240 nan 0.000 0.520 67 Y N 1.958 122.247 120.300 -0.019 0.000 2.842 67 Y HA 0.293 4.843 4.550 0.000 0.000 0.334 67 Y C 0.959 176.830 175.900 -0.049 0.000 1.019 67 Y CA -0.928 57.183 58.100 0.019 0.000 1.258 67 Y CB 0.164 38.634 38.460 0.017 0.000 1.106 67 Y HN 0.687 nan 8.280 nan 0.000 0.545 68 H N 1.237 120.370 119.070 0.105 0.000 2.562 68 H HA 0.136 4.692 4.556 0.000 0.000 0.352 68 H C -0.102 175.266 175.328 0.068 0.000 1.125 68 H CA -0.383 55.708 56.048 0.072 0.000 1.379 68 H CB 1.361 31.143 29.762 0.034 0.000 1.464 68 H HN 0.577 nan 8.280 nan 0.000 0.563 69 E N 1.255 121.545 120.200 0.150 0.000 2.390 69 E HA 0.251 4.601 4.350 0.000 0.000 0.261 69 E C -1.029 175.600 176.600 0.048 0.000 1.076 69 E CA -0.291 56.163 56.400 0.090 0.000 0.905 69 E CB 1.065 30.796 29.700 0.052 0.000 0.984 69 E HN 0.175 nan 8.360 nan 0.000 0.427 70 V N 3.037 122.946 119.914 -0.009 0.000 2.932 70 V HA 0.274 4.394 4.120 0.000 0.000 0.307 70 V C -1.548 174.384 176.094 -0.269 0.000 1.147 70 V CA -0.530 61.664 62.300 -0.177 0.000 0.951 70 V CB 2.212 33.912 31.823 -0.206 0.000 1.031 70 V HN 0.738 nan 8.190 nan 0.000 0.426 71 E N 4.308 124.256 120.200 -0.420 0.000 2.195 71 E HA 0.639 4.989 4.350 0.000 0.000 0.271 71 E C -1.785 174.487 176.600 -0.547 0.000 0.923 71 E CA -0.343 55.867 56.400 -0.317 0.000 0.790 71 E CB 2.345 31.945 29.700 -0.166 0.000 1.155 71 E HN 0.493 nan 8.360 nan 0.000 0.402 72 F N 0.634 120.557 119.950 -0.044 0.000 2.613 72 F HA 0.338 4.865 4.527 -0.000 0.000 0.314 72 F C -0.679 175.097 175.800 -0.040 0.000 1.075 72 F CA -0.931 57.036 58.000 -0.054 0.000 0.945 72 F CB 2.042 40.982 39.000 -0.100 0.000 1.310 72 F HN 0.267 nan 8.300 nan 0.000 0.467 73 D N 2.034 122.562 120.400 0.215 0.000 2.408 73 D HA 0.578 5.218 4.640 0.000 0.000 0.243 73 D C -0.710 175.643 176.300 0.088 0.000 1.075 73 D CA -0.091 53.976 54.000 0.111 0.000 0.832 73 D CB 1.577 42.421 40.800 0.073 0.000 1.162 73 D HN 0.267 nan 8.370 nan 0.000 0.515 74 M N 1.774 121.407 119.600 0.055 0.000 2.598 74 M HA 0.541 5.021 4.480 0.000 0.000 0.317 74 M C -0.651 175.678 176.300 0.048 0.000 1.179 74 M CA -0.830 54.488 55.300 0.031 0.000 0.936 74 M CB 2.211 34.813 32.600 0.003 0.000 1.713 74 M HN 0.153 nan 8.290 nan 0.000 0.460 75 I N 1.799 122.402 120.570 0.055 0.000 2.354 75 I HA 0.393 4.563 4.170 0.000 0.000 0.286 75 I C -0.693 175.497 176.117 0.122 0.000 1.007 75 I CA -0.376 60.975 61.300 0.086 0.000 1.167 75 I CB 1.431 39.475 38.000 0.075 0.000 1.320 75 I HN 0.593 nan 8.210 nan 0.000 0.458 76 T N 4.097 118.743 114.554 0.153 0.000 2.893 76 T HA 0.339 4.689 4.350 0.000 0.000 0.291 76 T C -1.091 173.737 174.700 0.214 0.000 1.028 76 T CA -0.621 61.574 62.100 0.158 0.000 0.995 76 T CB 1.800 70.724 68.868 0.094 0.000 1.051 76 T HN 0.303 nan 8.240 nan 0.000 0.470 77 Y N 2.403 122.725 120.300 0.036 0.000 2.353 77 Y HA 0.575 5.125 4.550 -0.000 0.000 0.340 77 Y C -0.402 175.438 175.900 -0.100 0.000 0.972 77 Y CA -0.838 57.206 58.100 -0.093 0.000 1.157 77 Y CB 0.765 39.160 38.460 -0.109 0.000 1.157 77 Y HN 0.488 nan 8.280 nan 0.000 0.495 78 V N 9.924 129.490 119.914 -0.579 0.000 2.383 78 V HA 0.444 4.564 4.120 0.000 0.000 0.275 78 V C -2.191 173.513 176.094 -0.650 0.000 1.036 78 V CA -2.283 59.750 62.300 -0.446 0.000 0.889 78 V CB 1.385 33.057 31.823 -0.252 0.000 0.985 78 V HN 0.766 nan 8.190 nan 0.000 0.459 79 P HA 0.171 nan 4.420 nan 0.000 0.218 79 P C -0.119 177.092 177.300 -0.148 0.000 1.826 79 P CA -0.062 62.894 63.100 -0.239 0.000 0.946 79 P CB 0.571 32.246 31.700 -0.041 0.000 1.728 80 V N 1.159 120.971 119.914 -0.170 0.000 2.843 80 V HA 0.038 4.158 4.120 0.000 0.000 0.305 80 V C 0.675 176.724 176.094 -0.076 0.000 1.065 80 V CA -0.341 61.898 62.300 -0.103 0.000 1.116 80 V CB 1.603 33.368 31.823 -0.096 0.000 0.968 80 V HN 0.035 nan 8.190 nan 0.000 0.487 81 V N 7.584 127.468 119.914 -0.049 0.000 2.673 81 V HA 0.190 4.310 4.120 0.000 0.000 0.303 81 V C 0.378 176.454 176.094 -0.029 0.000 1.046 81 V CA 0.255 62.534 62.300 -0.034 0.000 1.126 81 V CB 0.289 32.098 31.823 -0.024 0.000 0.934 81 V HN 1.150 nan 8.190 nan 0.000 0.487 82 Q N 3.953 123.739 119.800 -0.022 0.000 2.397 82 Q HA -0.153 4.187 4.340 0.000 0.000 0.339 82 Q C -0.359 175.632 176.000 -0.015 0.000 1.314 82 Q CA 1.131 56.926 55.803 -0.013 0.000 0.927 82 Q CB -0.531 28.203 28.738 -0.006 0.000 1.037 82 Q HN 0.918 nan 8.270 nan 0.000 0.305 83 E N -0.194 119.997 120.200 -0.015 0.000 2.442 83 E HA 0.736 5.086 4.350 0.000 0.000 0.261 83 E C -1.324 175.278 176.600 0.003 0.000 0.935 83 E CA -0.963 55.428 56.400 -0.015 0.000 0.856 83 E CB 2.230 31.906 29.700 -0.041 0.000 1.571 83 E HN 0.143 nan 8.360 nan 0.000 0.431 84 V N 1.480 121.400 119.914 0.009 0.000 2.487 84 V HA 0.609 4.729 4.120 0.000 0.000 0.298 84 V C -1.185 174.931 176.094 0.036 0.000 1.028 84 V CA -0.428 61.886 62.300 0.025 0.000 0.860 84 V CB 1.531 33.371 31.823 0.027 0.000 0.991 84 V HN 0.364 nan 8.190 nan 0.000 0.427 85 V N 6.183 126.124 119.914 0.044 0.000 2.914 85 V HA 0.741 4.861 4.120 0.000 0.000 0.314 85 V C -0.855 175.276 176.094 0.062 0.000 1.084 85 V CA -0.278 62.059 62.300 0.062 0.000 0.963 85 V CB 2.394 34.256 31.823 0.064 0.000 1.025 85 V HN 1.006 nan 8.190 nan 0.000 0.432 86 E N 3.523 123.768 120.200 0.075 0.000 2.241 86 E HA 0.705 5.055 4.350 0.000 0.000 0.263 86 E C -0.494 176.148 176.600 0.070 0.000 0.882 86 E CA -0.469 55.970 56.400 0.065 0.000 0.769 86 E CB 2.041 31.777 29.700 0.060 0.000 1.185 86 E HN 1.140 nan 8.360 nan 0.000 0.415 87 G N 2.333 111.168 108.800 0.059 0.000 2.442 87 G HA2 0.200 4.160 3.960 0.000 0.000 0.296 87 G HA3 0.200 4.160 3.960 0.000 0.000 0.296 87 G C -1.307 173.624 174.900 0.051 0.000 1.564 87 G CA -0.772 44.362 45.100 0.056 0.000 0.828 87 G HN 0.336 nan 8.290 nan 0.000 0.571 88 E N -0.225 120.004 120.200 0.048 0.000 2.242 88 E HA 0.433 4.783 4.350 0.000 0.000 0.275 88 E C -0.075 176.558 176.600 0.056 0.000 1.002 88 E CA -0.799 55.630 56.400 0.049 0.000 0.841 88 E CB 3.012 32.739 29.700 0.044 0.000 1.109 88 E HN 0.399 nan 8.360 nan 0.000 0.394 89 V N 3.975 123.929 119.914 0.066 0.000 2.637 89 V HA -0.056 4.064 4.120 0.000 0.000 0.296 89 V C 0.612 176.751 176.094 0.075 0.000 1.046 89 V CA 0.350 62.699 62.300 0.082 0.000 1.066 89 V CB 0.583 32.466 31.823 0.101 0.000 0.968 89 V HN 0.648 nan 8.190 nan 0.000 0.483 90 L N 4.932 126.199 121.223 0.074 0.000 2.130 90 L HA 0.281 4.621 4.340 0.000 0.000 0.200 90 L C 1.132 178.031 176.870 0.049 0.000 1.075 90 L CA 1.370 56.241 54.840 0.051 0.000 0.768 90 L CB -0.275 41.804 42.059 0.034 0.000 0.933 90 L HN 0.723 nan 8.230 nan 0.000 0.451 91 Q N -0.861 118.971 119.800 0.054 0.000 2.285 91 Q HA 0.416 4.756 4.340 0.000 0.000 0.269 91 Q C -1.465 174.586 176.000 0.085 0.000 1.030 91 Q CA -0.408 55.412 55.803 0.029 0.000 0.788 91 Q CB 3.250 31.962 28.738 -0.044 0.000 1.266 91 Q HN -0.066 nan 8.270 nan 0.000 0.438 92 V N 3.003 122.973 119.914 0.094 0.000 2.432 92 V HA 0.288 4.408 4.120 0.000 0.000 0.275 92 V C -1.010 175.159 176.094 0.125 0.000 1.043 92 V CA 0.157 62.553 62.300 0.160 0.000 0.925 92 V CB 1.333 33.241 31.823 0.142 0.000 0.985 92 V HN 0.742 nan 8.190 nan 0.000 0.466 93 D N 3.965 124.512 120.400 0.246 0.000 2.506 93 D HA 0.420 5.060 4.640 0.000 0.000 0.254 93 D C 0.557 176.967 176.300 0.183 0.000 1.089 93 D CA -0.547 53.566 54.000 0.189 0.000 1.050 93 D CB 0.751 41.694 40.800 0.238 0.000 1.221 93 D HN 0.493 nan 8.370 nan 0.000 0.589 94 N N -0.771 117.996 118.700 0.111 0.000 2.459 94 N HA -0.056 4.684 4.740 0.000 0.000 0.181 94 N C 0.901 176.378 175.510 -0.054 0.000 1.046 94 N CA 0.581 53.627 53.050 -0.007 0.000 0.904 94 N CB -0.088 38.336 38.487 -0.105 0.000 0.964 94 N HN 0.379 nan 8.380 nan 0.000 0.444 95 Y N -0.391 119.969 120.300 0.099 0.000 2.373 95 Y HA 0.143 4.693 4.550 0.000 0.000 0.293 95 Y C 1.902 177.719 175.900 -0.139 0.000 1.129 95 Y CA 0.883 59.007 58.100 0.041 0.000 1.226 95 Y CB 0.120 38.726 38.460 0.244 0.000 1.000 95 Y HN 0.096 nan 8.280 nan 0.000 0.549 96 G N -1.075 107.811 108.800 0.144 0.000 2.451 96 G HA2 0.093 4.053 3.960 0.000 0.000 0.083 96 G HA3 0.093 4.053 3.960 0.000 0.000 0.083 96 G C -1.605 173.359 174.900 0.107 0.000 1.107 96 G CA -0.420 44.693 45.100 0.022 0.000 1.117 96 G HN -0.182 nan 8.290 nan 0.000 0.454 97 V N 0.953 120.861 119.914 -0.010 0.000 2.555 97 V HA 0.712 4.832 4.120 0.000 0.000 0.302 97 V C -1.195 174.844 176.094 -0.093 0.000 1.038 97 V CA -0.419 61.911 62.300 0.050 0.000 0.887 97 V CB 1.508 33.351 31.823 0.033 0.000 0.991 97 V HN 0.490 nan 8.190 nan 0.000 0.434 98 F N 3.717 123.689 119.950 0.035 0.000 2.311 98 F HA 0.532 5.059 4.527 -0.000 0.000 0.371 98 F C 0.003 175.816 175.800 0.022 0.000 1.083 98 F CA -0.496 57.519 58.000 0.024 0.000 1.113 98 F CB 1.756 40.766 39.000 0.016 0.000 1.349 98 F HN 0.284 nan 8.300 nan 0.000 0.470 99 V N 4.392 124.367 119.914 0.102 0.000 2.435 99 V HA 0.453 4.573 4.120 0.000 0.000 0.290 99 V C -0.360 175.774 176.094 0.065 0.000 1.030 99 V CA -0.673 61.674 62.300 0.079 0.000 0.881 99 V CB 1.419 33.272 31.823 0.049 0.000 0.983 99 V HN 0.635 nan 8.190 nan 0.000 0.445 100 N N 4.712 123.448 118.700 0.059 0.000 2.475 100 N HA 0.267 5.007 4.740 0.000 0.000 0.267 100 N C 0.292 175.819 175.510 0.028 0.000 1.169 100 N CA -0.225 52.845 53.050 0.033 0.000 0.947 100 N CB 1.180 39.684 38.487 0.028 0.000 1.061 100 N HN 0.599 nan 8.380 nan 0.000 0.466 101 L N 1.557 122.780 121.223 0.001 0.000 2.592 101 L HA 0.387 4.727 4.340 0.000 0.000 0.227 101 L C 1.590 178.450 176.870 -0.017 0.000 1.127 101 L CA 0.195 55.051 54.840 0.026 0.000 0.884 101 L CB -0.567 41.540 42.059 0.079 0.000 1.065 101 L HN 0.849 nan 8.230 nan 0.000 0.457 102 G N -0.407 108.356 108.800 -0.061 0.000 1.676 102 G HA2 -0.153 3.807 3.960 0.000 0.000 0.199 102 G HA3 -0.153 3.807 3.960 0.000 0.000 0.199 102 G C -1.628 173.200 174.900 -0.120 0.000 1.990 102 G CA 0.160 45.227 45.100 -0.055 0.000 1.393 102 G HN 0.069 nan 8.290 nan 0.000 0.449 103 P HA 0.366 nan 4.420 nan 0.000 0.245 103 P C 0.732 177.913 177.300 -0.197 0.000 1.203 103 P CA 0.637 63.616 63.100 -0.203 0.000 0.792 103 P CB 0.320 31.883 31.700 -0.229 0.000 0.997 104 M N -0.458 118.985 119.600 -0.262 0.000 2.821 104 M HA 0.341 4.821 4.480 0.000 0.000 0.304 104 M C -0.767 175.499 176.300 -0.056 0.000 1.233 104 M CA -0.799 54.413 55.300 -0.148 0.000 0.851 104 M CB 1.703 34.206 32.600 -0.163 0.000 1.723 104 M HN -0.310 nan 8.290 nan 0.000 0.493 105 D N 0.648 121.051 120.400 0.005 0.000 2.185 105 D HA 0.493 5.133 4.640 0.000 0.000 0.247 105 D C -0.316 176.019 176.300 0.058 0.000 1.027 105 D CA -0.158 53.881 54.000 0.066 0.000 0.861 105 D CB 1.732 42.611 40.800 0.131 0.000 1.202 105 D HN 0.738 nan 8.370 nan 0.000 0.453 106 G N 0.221 109.050 108.800 0.050 0.000 2.400 106 G HA2 0.497 4.457 3.960 0.000 0.000 0.301 106 G HA3 0.497 4.457 3.960 0.000 0.000 0.301 106 G C -0.361 174.413 174.900 -0.210 0.000 1.154 106 G CA -0.415 44.664 45.100 -0.036 0.000 0.852 106 G HN 0.300 nan 8.290 nan 0.000 0.511 107 L N 2.324 123.376 121.223 -0.284 0.000 2.861 107 L HA 0.212 4.552 4.340 0.000 0.000 0.290 107 L C 0.348 177.011 176.870 -0.344 0.000 1.346 107 L CA -0.294 54.219 54.840 -0.544 0.000 0.779 107 L CB 1.321 43.197 42.059 -0.305 0.000 1.143 107 L HN 0.403 nan 8.230 nan 0.000 0.548 108 V N 0.839 120.587 119.914 -0.278 0.000 2.479 108 V HA 0.130 4.250 4.120 0.000 0.000 0.281 108 V C 0.536 176.588 176.094 -0.069 0.000 1.031 108 V CA -0.045 62.184 62.300 -0.117 0.000 1.038 108 V CB 0.414 32.194 31.823 -0.071 0.000 0.981 108 V HN 0.480 nan 8.190 nan 0.000 0.478 109 H N 5.892 124.920 119.070 -0.070 0.000 2.660 109 H HA 0.160 4.716 4.556 0.000 0.000 0.374 109 H C 1.009 176.342 175.328 0.009 0.000 1.291 109 H CA -0.208 55.835 56.048 -0.007 0.000 1.437 109 H CB 1.340 31.113 29.762 0.018 0.000 1.509 109 H HN 0.625 nan 8.280 nan 0.000 0.614 110 I N 1.602 121.922 120.570 -0.416 0.000 2.142 110 I HA -0.282 3.888 4.170 0.000 0.000 0.240 110 I C 2.631 178.745 176.117 -0.005 0.000 1.078 110 I CA 1.722 62.911 61.300 -0.185 0.000 1.343 110 I CB -1.307 36.548 38.000 -0.242 0.000 1.046 110 I HN 0.572 nan 8.210 nan 0.000 0.405 111 S N 0.286 116.068 115.700 0.136 0.000 2.474 111 S HA -0.144 4.326 4.470 0.000 0.000 0.235 111 S C 1.630 176.288 174.600 0.096 0.000 0.997 111 S CA 0.477 58.753 58.200 0.127 0.000 0.949 111 S CB -0.428 62.872 63.200 0.167 0.000 0.766 111 S HN 0.430 nan 8.310 nan 0.000 0.517 112 Q N 0.600 120.474 119.800 0.123 0.000 2.515 112 Q HA 0.158 4.498 4.340 0.000 0.000 0.215 112 Q C 0.434 176.453 176.000 0.031 0.000 0.983 112 Q CA 0.698 56.541 55.803 0.067 0.000 0.905 112 Q CB -0.244 28.538 28.738 0.073 0.000 0.961 112 Q HN 0.730 nan 8.270 nan 0.000 0.503 113 I N -0.877 119.708 120.570 0.024 0.000 2.627 113 I HA 0.147 4.317 4.170 0.000 0.000 0.288 113 I C -0.500 175.617 176.117 0.001 0.000 1.202 113 I CA 0.059 61.364 61.300 0.008 0.000 1.050 113 I CB 1.694 39.698 38.000 0.008 0.000 1.264 113 I HN 0.042 nan 8.210 nan 0.000 0.429 114 T N 1.753 116.302 114.554 -0.007 0.000 3.513 114 T HA 0.140 4.490 4.350 0.000 0.000 0.110 114 T C -0.642 174.045 174.700 -0.021 0.000 0.537 114 T CA -0.288 61.805 62.100 -0.012 0.000 0.691 114 T CB -0.169 68.691 68.868 -0.013 0.000 0.718 114 T HN 0.493 nan 8.240 nan 0.000 0.218 115 D N 0.781 121.167 120.400 -0.023 0.000 2.326 115 D HA 0.618 5.258 4.640 0.000 0.000 0.248 115 D C -0.936 175.351 176.300 -0.020 0.000 1.001 115 D CA 0.041 54.029 54.000 -0.019 0.000 0.961 115 D CB 0.896 41.684 40.800 -0.019 0.000 1.183 115 D HN 0.514 nan 8.370 nan 0.000 0.502 116 D N 0.322 120.710 120.400 -0.021 0.000 3.796 116 D HA -0.041 4.599 4.640 0.000 0.000 0.155 116 D C -0.940 175.341 176.300 -0.031 0.000 0.672 116 D CA 0.421 54.406 54.000 -0.024 0.000 0.779 116 D CB -1.350 39.437 40.800 -0.022 0.000 1.348 116 D HN 0.502 nan 8.370 nan 0.000 0.330 117 T N -2.585 111.946 114.554 -0.038 0.000 2.840 117 T HA 0.688 5.038 4.350 0.000 0.000 0.317 117 T C 0.271 174.925 174.700 -0.078 0.000 1.401 117 T CA -0.737 61.329 62.100 -0.057 0.000 1.028 117 T CB 1.830 70.671 68.868 -0.046 0.000 1.317 117 T HN -0.045 nan 8.240 nan 0.000 0.495 118 L N -0.436 120.706 121.223 -0.136 0.000 3.174 118 L HA 0.415 4.755 4.340 0.000 0.000 0.283 118 L C 0.106 176.753 176.870 -0.372 0.000 1.187 118 L CA -0.216 54.505 54.840 -0.199 0.000 1.018 118 L CB 0.442 42.382 42.059 -0.200 0.000 1.433 118 L HN 0.514 nan 8.230 nan 0.000 0.593 119 K N 0.362 120.558 120.400 -0.339 0.000 2.450 119 K HA 0.634 4.954 4.320 0.000 0.000 0.257 119 K C -1.588 175.026 176.600 0.022 0.000 0.953 119 K CA -0.560 55.498 56.287 -0.381 0.000 0.844 119 K CB 2.093 34.370 32.500 -0.371 0.000 1.103 119 K HN -0.259 nan 8.250 nan 0.000 0.429 120 Y N -0.063 120.238 120.300 0.003 0.000 3.069 120 Y HA 0.083 4.633 4.550 -0.000 0.000 0.401 120 Y C -1.668 174.234 175.900 0.004 0.000 1.245 120 Y CA -1.274 56.824 58.100 -0.003 0.000 1.142 120 Y CB 1.204 39.664 38.460 0.001 0.000 1.904 120 Y HN 0.516 nan 8.280 nan 0.000 0.431 121 D N 2.008 122.515 120.400 0.178 0.000 2.346 121 D HA 0.270 4.910 4.640 0.000 0.000 0.255 121 D C -1.348 174.894 176.300 -0.098 0.000 1.276 121 D CA -0.322 53.695 54.000 0.028 0.000 0.941 121 D CB 0.541 41.352 40.800 0.018 0.000 1.199 121 D HN 0.311 nan 8.370 nan 0.000 0.537 122 N N 1.003 119.668 118.700 -0.058 0.000 2.425 122 N HA 0.117 4.857 4.740 0.000 0.000 0.268 122 N C 1.231 176.714 175.510 -0.045 0.000 0.991 122 N CA -0.382 52.615 53.050 -0.088 0.000 0.931 122 N CB 2.571 41.022 38.487 -0.060 0.000 1.130 122 N HN 0.034 nan 8.380 nan 0.000 0.493 123 V N 3.035 122.905 119.914 -0.074 0.000 3.380 123 V HA -0.107 4.013 4.120 0.000 0.000 0.268 123 V C 1.809 177.880 176.094 -0.038 0.000 1.168 123 V CA 0.860 63.118 62.300 -0.071 0.000 1.156 123 V CB -0.525 31.249 31.823 -0.082 0.000 0.785 123 V HN 0.576 nan 8.190 nan 0.000 0.487 124 R N 1.026 121.512 120.500 -0.024 0.000 1.859 124 R HA -0.151 4.189 4.340 0.000 0.000 0.111 124 R C 1.564 177.879 176.300 0.026 0.000 0.494 124 R CA 1.315 57.413 56.100 -0.003 0.000 1.735 124 R CB -1.167 29.133 30.300 0.001 0.000 0.465 124 R HN 0.499 nan 8.270 nan 0.000 0.706 125 G N 1.260 110.092 108.800 0.054 0.000 2.662 125 G HA2 0.244 4.204 3.960 0.000 0.000 0.285 125 G HA3 0.244 4.204 3.960 0.000 0.000 0.285 125 G C -0.007 174.988 174.900 0.157 0.000 0.672 125 G CA 0.060 45.209 45.100 0.082 0.000 2.098 125 G HN 0.405 nan 8.290 nan 0.000 0.538 126 I N -1.224 119.409 120.570 0.106 0.000 9.142 126 I HA -0.258 3.912 4.170 0.000 0.000 0.126 126 I C 0.358 176.461 176.117 -0.024 0.000 1.859 126 I CA 0.101 61.451 61.300 0.083 0.000 2.052 126 I CB -0.200 37.975 38.000 0.292 0.000 3.947 126 I HN 0.294 nan 8.210 nan 0.000 0.174 127 I N 4.920 125.302 120.570 -0.313 0.000 2.483 127 I HA 0.265 4.435 4.170 0.000 0.000 0.291 127 I C -0.317 175.360 176.117 -0.733 0.000 1.112 127 I CA 0.819 61.888 61.300 -0.385 0.000 1.350 127 I CB -0.482 37.328 38.000 -0.317 0.000 1.419 127 I HN 0.180 nan 8.210 nan 0.000 0.523 128 F N 3.463 123.411 119.950 -0.003 0.000 2.654 128 F HA 0.716 5.243 4.527 0.000 0.000 0.308 128 F C 0.296 176.104 175.800 0.013 0.000 1.108 128 F CA -0.880 57.125 58.000 0.009 0.000 0.957 128 F CB 2.192 41.198 39.000 0.010 0.000 1.309 128 F HN 0.294 nan 8.300 nan 0.000 0.446 129 G N 1.394 110.332 108.800 0.230 0.000 2.741 129 G HA2 0.661 4.621 3.960 0.000 0.000 0.293 129 G HA3 0.661 4.621 3.960 0.000 0.000 0.293 129 G C -1.499 173.479 174.900 0.130 0.000 1.457 129 G CA -0.458 44.731 45.100 0.149 0.000 1.098 129 G HN 0.581 nan 8.290 nan 0.000 0.536 130 E N 0.781 121.046 120.200 0.109 0.000 2.604 130 E HA 0.569 4.919 4.350 0.000 0.000 0.201 130 E C 0.168 176.806 176.600 0.064 0.000 0.728 130 E CA -0.812 55.633 56.400 0.075 0.000 1.030 130 E CB 1.576 31.308 29.700 0.054 0.000 1.759 130 E HN 0.351 nan 8.360 nan 0.000 0.377 131 K N -0.075 120.349 120.400 0.040 0.000 3.690 131 K HA 0.369 4.689 4.320 0.000 0.000 0.291 131 K C -0.525 176.085 176.600 0.017 0.000 0.984 131 K CA -0.240 56.060 56.287 0.022 0.000 1.581 131 K CB 0.718 33.223 32.500 0.009 0.000 3.336 131 K HN 0.372 nan 8.250 nan 0.000 0.998 132 S N 0.760 116.464 115.700 0.005 0.000 2.204 132 S HA 0.439 4.909 4.470 0.000 0.000 0.147 132 S C -0.655 173.946 174.600 0.002 0.000 1.711 132 S CA -0.711 57.491 58.200 0.004 0.000 1.274 132 S CB 0.252 63.449 63.200 -0.005 0.000 1.257 132 S HN 0.601 nan 8.310 nan 0.000 0.404 133 K N -0.022 120.381 120.400 0.005 0.000 2.637 133 K HA -0.041 4.279 4.320 0.000 0.000 0.178 133 K C -1.144 175.457 176.600 0.003 0.000 1.350 133 K CA 0.120 56.408 56.287 0.002 0.000 0.603 133 K CB -1.140 31.360 32.500 -0.000 0.000 2.706 133 K HN 0.572 nan 8.250 nan 0.000 0.611 134 K N 0.791 121.194 120.400 0.006 0.000 2.569 134 K HA 0.333 4.653 4.320 0.000 0.000 0.259 134 K C -0.777 175.829 176.600 0.011 0.000 0.932 134 K CA -0.770 55.521 56.287 0.007 0.000 0.833 134 K CB 2.939 35.444 32.500 0.007 0.000 1.340 134 K HN -0.123 nan 8.250 nan 0.000 0.429 135 V N 4.615 124.533 119.914 0.006 0.000 2.649 135 V HA 0.403 4.523 4.120 0.000 0.000 0.292 135 V C 0.397 176.504 176.094 0.021 0.000 1.055 135 V CA 0.003 62.306 62.300 0.005 0.000 1.023 135 V CB 0.621 32.436 31.823 -0.013 0.000 0.992 135 V HN 0.599 nan 8.190 nan 0.000 0.480 136 I N 2.681 123.273 120.570 0.037 0.000 3.516 136 I HA 0.572 4.742 4.170 0.000 0.000 0.302 136 I C -0.406 175.768 176.117 0.095 0.000 1.143 136 I CA -0.816 60.521 61.300 0.062 0.000 1.003 136 I CB 2.172 40.214 38.000 0.070 0.000 1.347 136 I HN 0.731 nan 8.210 nan 0.000 0.486 137 Q N 0.139 120.017 119.800 0.130 0.000 0.504 137 Q HA -0.094 4.246 4.340 0.000 0.000 0.256 137 Q C -0.239 175.861 176.000 0.166 0.000 1.088 137 Q CA 0.276 56.199 55.803 0.200 0.000 0.406 137 Q CB -0.719 28.260 28.738 0.402 0.000 5.333 137 Q HN 0.615 nan 8.270 nan 0.000 0.307 138 K N -1.672 118.867 120.400 0.232 0.000 1.939 138 K HA -0.226 4.094 4.320 0.000 0.000 0.165 138 K C 0.252 176.917 176.600 0.110 0.000 1.508 138 K CA 1.594 57.982 56.287 0.169 0.000 0.525 138 K CB -1.442 31.122 32.500 0.107 0.000 0.615 138 K HN 1.005 nan 8.250 nan 0.000 0.888 139 G N 1.664 110.511 108.800 0.078 0.000 4.782 139 G HA2 0.418 4.378 3.960 0.000 0.000 0.327 139 G HA3 0.418 4.378 3.960 0.000 0.000 0.327 139 G C -1.220 173.711 174.900 0.051 0.000 1.466 139 G CA -0.301 44.836 45.100 0.063 0.000 1.017 139 G HN 0.308 nan 8.290 nan 0.000 0.543 140 D N 0.727 121.159 120.400 0.053 0.000 2.388 140 D HA 0.372 5.012 4.640 0.000 0.000 0.254 140 D C 0.437 176.762 176.300 0.041 0.000 1.111 140 D CA -0.323 53.702 54.000 0.042 0.000 0.993 140 D CB 1.135 41.959 40.800 0.039 0.000 1.118 140 D HN -0.108 nan 8.370 nan 0.000 0.502 141 K N 0.301 120.722 120.400 0.035 0.000 2.382 141 K HA 0.424 4.744 4.320 0.000 0.000 0.275 141 K C -0.635 175.988 176.600 0.037 0.000 1.009 141 K CA -0.234 56.074 56.287 0.035 0.000 0.970 141 K CB 1.066 33.584 32.500 0.031 0.000 0.934 141 K HN 0.211 nan 8.250 nan 0.000 0.479 142 V N 3.156 123.093 119.914 0.039 0.000 3.120 142 V HA 0.509 4.629 4.120 0.000 0.000 0.303 142 V C -1.516 174.602 176.094 0.040 0.000 1.238 142 V CA -0.873 61.450 62.300 0.039 0.000 1.008 142 V CB 2.262 34.108 31.823 0.038 0.000 1.064 142 V HN 0.799 nan 8.190 nan 0.000 0.434 143 R N 3.214 123.738 120.500 0.040 0.000 2.574 143 R HA 0.900 5.240 4.340 0.000 0.000 0.288 143 R C -0.941 175.382 176.300 0.039 0.000 1.004 143 R CA -0.161 55.964 56.100 0.043 0.000 0.895 143 R CB 2.113 32.442 30.300 0.047 0.000 1.191 143 R HN 1.043 nan 8.270 nan 0.000 0.444 144 A N 2.436 125.278 122.820 0.036 0.000 2.588 144 A HA 0.698 5.018 4.320 0.000 0.000 0.290 144 A C -1.342 176.258 177.584 0.027 0.000 1.136 144 A CA -0.946 51.109 52.037 0.029 0.000 0.681 144 A CB 1.667 20.678 19.000 0.019 0.000 1.282 144 A HN 0.668 nan 8.150 nan 0.000 0.421 145 R N 0.044 120.557 120.500 0.020 0.000 2.494 145 R HA 0.553 4.893 4.340 0.000 0.000 0.305 145 R C -0.619 175.684 176.300 0.005 0.000 0.959 145 R CA -0.653 55.456 56.100 0.014 0.000 0.864 145 R CB 2.119 32.429 30.300 0.018 0.000 1.159 145 R HN 0.575 nan 8.270 nan 0.000 0.446 146 V N 4.687 124.600 119.914 -0.001 0.000 2.843 146 V HA 0.025 4.145 4.120 0.000 0.000 0.305 146 V C 0.568 176.657 176.094 -0.009 0.000 1.065 146 V CA 0.495 62.791 62.300 -0.007 0.000 1.116 146 V CB 0.511 32.327 31.823 -0.012 0.000 0.968 146 V HN 0.735 nan 8.190 nan 0.000 0.487 147 I N 3.590 124.154 120.570 -0.011 0.000 3.570 147 I HA 0.181 4.351 4.170 0.000 0.000 0.270 147 I C 0.974 177.083 176.117 -0.013 0.000 1.162 147 I CA 0.995 62.289 61.300 -0.011 0.000 1.413 147 I CB 0.120 38.114 38.000 -0.010 0.000 1.437 147 I HN 0.767 nan 8.210 nan 0.000 0.457 148 S N 1.101 116.793 115.700 -0.014 0.000 2.537 148 S HA 0.698 5.168 4.470 0.000 0.000 0.301 148 S C -0.608 173.986 174.600 -0.011 0.000 1.092 148 S CA -0.510 57.682 58.200 -0.013 0.000 1.048 148 S CB 2.795 65.986 63.200 -0.015 0.000 1.053 148 S HN -0.007 nan 8.310 nan 0.000 0.501 149 V N 0.639 120.547 119.914 -0.010 0.000 2.914 149 V HA 0.939 5.059 4.120 0.000 0.000 0.314 149 V C -1.017 175.075 176.094 -0.003 0.000 1.084 149 V CA -0.278 62.019 62.300 -0.005 0.000 0.963 149 V CB 1.814 33.632 31.823 -0.010 0.000 1.025 149 V HN 1.747 nan 8.190 nan 0.000 0.432 150 A N 3.934 126.756 122.820 0.003 0.000 2.562 150 A HA 0.740 5.060 4.320 0.000 0.000 0.297 150 A C -0.517 177.072 177.584 0.008 0.000 1.100 150 A CA 0.170 52.209 52.037 0.003 0.000 0.914 150 A CB 0.616 19.616 19.000 0.000 0.000 1.490 150 A HN 1.736 nan 8.150 nan 0.000 0.391 159 R N 0.540 121.057 120.500 0.029 0.000 2.668 159 R HA 0.714 5.054 4.340 0.000 0.000 0.272 159 R C -1.119 175.197 176.300 0.025 0.000 1.019 159 R CA -0.859 55.257 56.100 0.026 0.000 0.894 159 R CB 1.741 32.051 30.300 0.016 0.000 1.228 159 R HN 0.356 nan 8.270 nan 0.000 0.460 160 I N 1.688 122.270 120.570 0.020 0.000 2.499 160 I HA 0.466 4.636 4.170 0.000 0.000 0.288 160 I C -0.522 175.583 176.117 -0.020 0.000 1.048 160 I CA -0.783 60.525 61.300 0.013 0.000 1.062 160 I CB 1.750 39.776 38.000 0.043 0.000 1.238 160 I HN 0.687 nan 8.210 nan 0.000 0.426 161 A N 7.527 130.332 122.820 -0.025 0.000 2.285 161 A HA 0.807 5.127 4.320 0.000 0.000 0.310 161 A C -0.572 176.993 177.584 -0.031 0.000 1.266 161 A CA -0.378 51.632 52.037 -0.044 0.000 0.832 161 A CB 0.703 19.680 19.000 -0.037 0.000 1.163 161 A HN 0.574 nan 8.150 nan 0.000 0.499 162 L N 1.276 122.476 121.223 -0.039 0.000 2.400 162 L HA 0.818 5.158 4.340 0.000 0.000 0.264 162 L C 0.458 177.321 176.870 -0.012 0.000 1.061 162 L CA -0.102 54.726 54.840 -0.020 0.000 0.799 162 L CB 1.510 43.558 42.059 -0.017 0.000 1.240 162 L HN 0.611 nan 8.230 nan 0.000 0.461 163 T N 0.670 115.223 114.554 -0.002 0.000 2.982 163 T HA 0.554 4.904 4.350 0.000 0.000 0.321 163 T C -0.542 174.162 174.700 0.007 0.000 1.229 163 T CA -0.455 61.648 62.100 0.005 0.000 1.044 163 T CB 1.458 70.328 68.868 0.004 0.000 1.184 163 T HN 0.448 nan 8.240 nan 0.000 0.477 164 M N 2.502 122.106 119.600 0.007 0.000 2.944 164 M HA 0.361 4.841 4.480 0.000 0.000 0.235 164 M C 1.172 177.470 176.300 -0.004 0.000 1.188 164 M CA -0.500 54.803 55.300 0.005 0.000 0.688 164 M CB 0.886 33.491 32.600 0.008 0.000 1.406 164 M HN 0.351 nan 8.290 nan 0.000 0.479 165 R N 0.086 120.582 120.500 -0.007 0.000 2.173 165 R HA 0.051 4.391 4.340 0.000 0.000 0.208 165 R C 0.898 177.177 176.300 -0.036 0.000 1.035 165 R CA 0.927 57.016 56.100 -0.017 0.000 1.004 165 R CB 0.290 30.583 30.300 -0.012 0.000 0.917 165 R HN 0.515 nan 8.270 nan 0.000 0.462 166 Q N 0.359 120.137 119.800 -0.038 0.000 2.320 166 Q HA 0.090 4.430 4.340 0.000 0.000 0.201 166 Q C -2.017 173.903 176.000 -0.133 0.000 0.910 166 Q CA -0.679 55.080 55.803 -0.075 0.000 0.946 166 Q CB -0.057 28.659 28.738 -0.037 0.000 1.062 166 Q HN 0.135 nan 8.270 nan 0.000 0.503 167 P HA -0.218 nan 4.420 nan 0.000 0.071 167 P C -1.128 176.075 177.300 -0.161 0.000 0.576 167 P CA 0.926 63.983 63.100 -0.071 0.000 1.101 167 P CB -0.636 31.034 31.700 -0.050 0.000 1.695 168 Y N 1.784 122.087 120.300 0.005 0.000 3.057 168 Y HA 0.188 4.738 4.550 -0.000 0.000 0.389 168 Y C 1.205 177.110 175.900 0.008 0.000 1.049 168 Y CA -0.093 58.011 58.100 0.006 0.000 1.876 168 Y CB -0.488 37.976 38.460 0.006 0.000 1.918 168 Y HN 0.166 nan 8.280 nan 0.000 0.446 169 L N -1.073 120.207 121.223 0.096 0.000 2.307 169 L HA 0.913 5.253 4.340 0.000 0.000 0.252 169 L C 0.779 177.675 176.870 0.044 0.000 1.191 169 L CA -0.410 54.470 54.840 0.067 0.000 1.206 169 L CB 0.218 42.305 42.059 0.047 0.000 1.687 169 L HN 0.231 nan 8.230 nan 0.000 0.520 170 G N 0.000 108.820 108.800 0.033 0.000 5.446 170 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 170 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 170 G CA 0.000 45.116 45.100 0.027 0.000 0.502 170 G HN 0.000 nan 8.290 nan 0.000 0.925