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 2zfo_1_A DATA FIRST_RESID 1 DATA SEQUENCE VcNRLEQILV KTQWAQSYGE AENRAAFSRD LFSELFNIQG SSRALFSGVG DATA SEQUENCE VDDMNSAAFT AHCLRVTGAL NRLISQLDQQ ATINADLAHL AGQHASRNLD DATA SEQUENCE ASNFAAMGQA VMSVVPTHLD CFNQHAWGEc YERIASGISG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.050 176.094 -0.074 0.000 1.182 1 V CA 0.000 62.265 62.300 -0.058 0.000 1.235 1 V CB 0.000 31.782 31.823 -0.068 0.000 1.184 2 c N 4.133 122.684 118.600 -0.081 0.000 3.443 2 c HA -0.104 4.465 4.570 -0.002 0.000 0.300 2 c C 0.666 174.710 174.090 -0.077 0.000 1.072 2 c CA 0.395 56.665 56.329 -0.099 0.000 2.449 2 c CB -2.020 40.415 42.510 -0.125 0.000 1.474 2 c HN 1.673 nan 8.230 nan 0.000 0.523 3 N N 2.212 120.878 118.700 -0.055 0.000 2.347 3 N HA 0.433 5.172 4.740 -0.002 0.000 0.253 3 N C 1.032 176.514 175.510 -0.046 0.000 1.274 3 N CA 0.174 53.199 53.050 -0.041 0.000 0.941 3 N CB 0.358 38.833 38.487 -0.021 0.000 1.200 3 N HN 0.664 nan 8.380 nan 0.000 0.514 4 R N -0.667 119.811 120.500 -0.036 0.000 2.139 4 R HA -0.066 4.273 4.340 -0.002 0.000 0.243 4 R C 1.643 177.924 176.300 -0.033 0.000 1.145 4 R CA 1.493 57.572 56.100 -0.035 0.000 0.976 4 R CB -0.684 29.600 30.300 -0.026 0.000 0.866 4 R HN 0.551 nan 8.270 nan 0.000 0.449 5 L N 0.040 121.248 121.223 -0.025 0.000 2.095 5 L HA -0.076 4.263 4.340 -0.002 0.000 0.204 5 L C 2.125 178.977 176.870 -0.030 0.000 1.080 5 L CA 1.170 55.998 54.840 -0.019 0.000 0.759 5 L CB -0.419 41.635 42.059 -0.007 0.000 0.914 5 L HN 0.170 nan 8.230 nan 0.000 0.439 6 E N 0.205 120.381 120.200 -0.039 0.000 2.110 6 E HA -0.263 4.086 4.350 -0.002 0.000 0.193 6 E C 2.220 178.748 176.600 -0.120 0.000 0.988 6 E CA 1.107 57.465 56.400 -0.069 0.000 0.804 6 E CB -0.087 29.568 29.700 -0.074 0.000 0.745 6 E HN 0.514 nan 8.360 nan 0.000 0.458 7 Q N 0.425 120.160 119.800 -0.109 0.000 2.096 7 Q HA -0.178 4.161 4.340 -0.002 0.000 0.204 7 Q C 2.241 178.179 176.000 -0.103 0.000 0.982 7 Q CA 1.300 57.026 55.803 -0.128 0.000 0.850 7 Q CB -0.144 28.536 28.738 -0.097 0.000 0.901 7 Q HN 0.352 nan 8.270 nan 0.000 0.422 8 I N 0.251 120.784 120.570 -0.061 0.000 2.226 8 I HA -0.290 3.879 4.170 -0.002 0.000 0.245 8 I C 2.206 178.314 176.117 -0.015 0.000 1.100 8 I CA 0.975 62.258 61.300 -0.029 0.000 1.374 8 I CB -0.219 37.774 38.000 -0.011 0.000 1.057 8 I HN 0.228 nan 8.210 nan 0.000 0.413 9 L N 0.044 121.252 121.223 -0.025 0.000 2.017 9 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 9 L C 2.583 179.454 176.870 0.001 0.000 1.073 9 L CA 1.270 56.117 54.840 0.012 0.000 0.745 9 L CB -0.298 41.764 42.059 0.006 0.000 0.894 9 L HN 0.074 nan 8.230 nan 0.000 0.432 10 V N -0.285 119.518 119.914 -0.185 0.000 2.307 10 V HA -0.302 3.817 4.120 -0.002 0.000 0.245 10 V C 2.407 178.423 176.094 -0.130 0.000 1.045 10 V CA 1.758 63.795 62.300 -0.439 0.000 1.024 10 V CB -0.503 30.835 31.823 -0.809 0.000 0.651 10 V HN 0.409 nan 8.190 nan 0.000 0.449 11 K N -0.160 120.197 120.400 -0.072 0.000 2.032 11 K HA -0.185 4.134 4.320 -0.002 0.000 0.209 11 K C 2.250 178.951 176.600 0.168 0.000 1.048 11 K CA 2.083 58.400 56.287 0.050 0.000 0.927 11 K CB -0.546 31.959 32.500 0.010 0.000 0.712 11 K HN 0.466 nan 8.250 nan 0.000 0.441 12 T N 1.265 115.902 114.554 0.137 0.000 2.674 12 T HA -0.188 4.161 4.350 -0.002 0.000 0.265 12 T C 1.883 176.725 174.700 0.235 0.000 1.039 12 T CA 1.421 63.615 62.100 0.157 0.000 1.150 12 T CB -0.189 68.751 68.868 0.121 0.000 0.864 12 T HN 0.300 nan 8.240 nan 0.000 0.427 13 Q N -0.530 119.475 119.800 0.342 0.000 2.167 13 Q HA -0.071 4.268 4.340 -0.002 0.000 0.202 13 Q C 2.137 178.471 176.000 0.556 0.000 0.970 13 Q CA 0.955 57.047 55.803 0.481 0.000 0.855 13 Q CB -0.125 29.055 28.738 0.736 0.000 0.911 13 Q HN 0.661 nan 8.270 nan 0.000 0.438 14 W N 1.014 122.617 121.300 0.505 0.000 2.379 14 W HA -0.136 4.524 4.660 0.001 0.000 0.307 14 W C 1.951 178.591 176.519 0.202 0.000 1.200 14 W CA 1.611 59.214 57.345 0.431 0.000 1.297 14 W CB -0.237 29.408 29.460 0.309 0.000 1.140 14 W HN 0.137 nan 8.180 nan 0.000 0.507 15 A N 1.190 124.146 122.820 0.227 0.000 1.908 15 A HA -0.295 4.024 4.320 -0.002 0.000 0.218 15 A C 1.976 179.527 177.584 -0.055 0.000 1.181 15 A CA 2.202 54.283 52.037 0.073 0.000 0.627 15 A CB -1.041 18.047 19.000 0.147 0.000 0.818 15 A HN 0.587 nan 8.150 nan 0.000 0.445 16 Q N -1.021 118.786 119.800 0.011 0.000 2.079 16 Q HA -0.111 4.228 4.340 -0.002 0.000 0.200 16 Q C 2.459 178.411 176.000 -0.080 0.000 0.974 16 Q CA 1.515 57.312 55.803 -0.011 0.000 0.840 16 Q CB -0.291 28.482 28.738 0.059 0.000 0.898 16 Q HN 0.653 nan 8.270 nan 0.000 0.430 17 S N -0.050 115.590 115.700 -0.099 0.000 2.355 17 S HA -0.176 4.293 4.470 -0.002 0.000 0.222 17 S C 1.854 176.164 174.600 -0.483 0.000 1.031 17 S CA 0.869 58.979 58.200 -0.149 0.000 0.993 17 S CB -0.309 62.859 63.200 -0.053 0.000 0.859 17 S HN 0.471 nan 8.310 nan 0.000 0.453 18 Y N 2.194 121.840 120.300 -1.091 0.000 2.293 18 Y HA 0.199 4.748 4.550 -0.001 0.000 0.291 18 Y C 1.463 176.874 175.900 -0.814 0.000 1.137 18 Y CA 0.824 57.991 58.100 -1.555 0.000 1.202 18 Y CB -0.877 36.456 38.460 -1.879 0.000 0.990 18 Y HN 0.477 nan 8.280 nan 0.000 0.537 19 G N 0.655 109.144 108.800 -0.519 0.000 2.569 19 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.259 19 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.259 19 G C -0.454 174.184 174.900 -0.436 0.000 1.263 19 G CA 0.223 45.086 45.100 -0.395 0.000 0.928 19 G HN 0.442 nan 8.290 nan 0.000 0.572 20 E N -0.625 119.378 120.200 -0.328 0.000 2.410 20 E HA 0.639 4.988 4.350 -0.002 0.000 0.269 20 E C 0.743 177.201 176.600 -0.236 0.000 0.937 20 E CA -0.382 55.857 56.400 -0.268 0.000 0.793 20 E CB 1.922 31.529 29.700 -0.154 0.000 1.314 20 E HN 2.175 nan 8.360 nan 0.000 0.447 21 A N 1.206 123.915 122.820 -0.184 0.000 5.578 21 A HA -0.313 4.006 4.320 -0.002 0.000 0.312 21 A C 1.302 178.804 177.584 -0.135 0.000 1.861 21 A CA 1.444 53.402 52.037 -0.131 0.000 0.719 21 A CB -1.290 17.655 19.000 -0.091 0.000 1.323 21 A HN 0.776 nan 8.150 nan 0.000 0.387 22 E N 0.490 120.635 120.200 -0.092 0.000 2.265 22 E HA -0.134 4.214 4.350 -0.002 0.000 0.196 22 E C 1.652 178.203 176.600 -0.082 0.000 0.996 22 E CA 1.186 57.544 56.400 -0.070 0.000 0.832 22 E CB -0.501 29.175 29.700 -0.040 0.000 0.756 22 E HN 0.553 nan 8.360 nan 0.000 0.491 23 N N 0.919 119.550 118.700 -0.115 0.000 2.223 23 N HA -0.120 4.619 4.740 -0.002 0.000 0.185 23 N C 1.701 177.105 175.510 -0.176 0.000 1.016 23 N CA 0.662 53.639 53.050 -0.120 0.000 0.863 23 N CB -0.178 38.219 38.487 -0.149 0.000 0.983 23 N HN 0.223 nan 8.380 nan 0.000 0.429 24 R N 0.474 120.791 120.500 -0.305 0.000 2.092 24 R HA 0.046 4.385 4.340 -0.002 0.000 0.231 24 R C 2.123 178.383 176.300 -0.068 0.000 1.119 24 R CA 1.173 57.011 56.100 -0.437 0.000 0.970 24 R CB -0.228 29.663 30.300 -0.682 0.000 0.864 24 R HN 0.171 nan 8.270 nan 0.000 0.440 25 A N 1.280 124.074 122.820 -0.044 0.000 1.898 25 A HA -0.070 4.249 4.320 -0.002 0.000 0.216 25 A C 2.367 179.991 177.584 0.066 0.000 1.181 25 A CA 1.564 53.615 52.037 0.023 0.000 0.620 25 A CB -0.559 18.441 19.000 -0.002 0.000 0.819 25 A HN 0.375 nan 8.150 nan 0.000 0.442 26 A N -1.028 121.824 122.820 0.054 0.000 1.877 26 A HA -0.059 4.260 4.320 -0.002 0.000 0.216 26 A C 2.090 179.741 177.584 0.111 0.000 1.186 26 A CA 1.554 53.634 52.037 0.072 0.000 0.620 26 A CB -0.802 18.232 19.000 0.057 0.000 0.822 26 A HN 0.708 nan 8.150 nan 0.000 0.443 27 F N 1.422 121.337 119.950 -0.059 0.000 2.095 27 F HA -0.222 4.303 4.527 -0.003 0.000 0.298 27 F C 2.532 178.346 175.800 0.022 0.000 1.104 27 F CA 2.161 60.111 58.000 -0.084 0.000 1.232 27 F CB -0.185 38.694 39.000 -0.202 0.000 0.987 27 F HN 0.212 nan 8.300 nan 0.000 0.475 28 S N 0.195 116.142 115.700 0.413 0.000 2.383 28 S HA -0.187 4.282 4.470 -0.002 0.000 0.227 28 S C 2.009 176.734 174.600 0.207 0.000 1.026 28 S CA 1.232 59.639 58.200 0.345 0.000 0.981 28 S CB -0.427 62.953 63.200 0.300 0.000 0.818 28 S HN 0.397 nan 8.310 nan 0.000 0.472 29 R N 1.025 121.605 120.500 0.133 0.000 2.092 29 R HA -0.092 4.247 4.340 -0.002 0.000 0.231 29 R C 1.393 177.756 176.300 0.104 0.000 1.119 29 R CA 1.445 57.633 56.100 0.147 0.000 0.970 29 R CB -0.188 30.192 30.300 0.133 0.000 0.864 29 R HN 0.224 nan 8.270 nan 0.000 0.440 30 D N 0.659 121.066 120.400 0.011 0.000 2.117 30 D HA -0.181 4.458 4.640 -0.002 0.000 0.197 30 D C 1.781 177.981 176.300 -0.167 0.000 0.987 30 D CA 0.816 54.769 54.000 -0.078 0.000 0.829 30 D CB -0.188 40.540 40.800 -0.120 0.000 0.961 30 D HN 0.142 nan 8.370 nan 0.000 0.460 31 L N -0.330 120.755 121.223 -0.230 0.000 2.012 31 L HA -0.154 4.185 4.340 -0.002 0.000 0.210 31 L C 2.001 178.629 176.870 -0.404 0.000 1.073 31 L CA 1.629 56.269 54.840 -0.335 0.000 0.748 31 L CB -0.642 41.240 42.059 -0.295 0.000 0.891 31 L HN -0.056 nan 8.230 nan 0.000 0.431 32 F N -1.255 118.520 119.950 -0.292 0.000 2.325 32 F HA -0.113 4.412 4.527 -0.002 0.000 0.299 32 F C 2.832 178.211 175.800 -0.703 0.000 1.090 32 F CA 1.350 59.025 58.000 -0.542 0.000 1.392 32 F CB -0.650 38.093 39.000 -0.428 0.000 1.053 32 F HN 0.168 nan 8.300 nan 0.000 0.521 33 S N -0.137 115.458 115.700 -0.176 0.000 2.356 33 S HA -0.174 4.295 4.470 -0.002 0.000 0.223 33 S C 2.181 176.716 174.600 -0.107 0.000 1.032 33 S CA 1.385 59.534 58.200 -0.084 0.000 1.005 33 S CB -0.183 63.015 63.200 -0.004 0.000 0.867 33 S HN 0.228 nan 8.310 nan 0.000 0.449 34 E N 1.007 121.111 120.200 -0.160 0.000 2.110 34 E HA -0.088 4.261 4.350 -0.002 0.000 0.193 34 E C 2.064 178.580 176.600 -0.139 0.000 0.988 34 E CA 0.785 57.100 56.400 -0.140 0.000 0.804 34 E CB -0.710 28.883 29.700 -0.179 0.000 0.745 34 E HN 0.515 nan 8.360 nan 0.000 0.458 35 L N 0.210 121.279 121.223 -0.256 0.000 2.012 35 L HA -0.135 4.204 4.340 -0.002 0.000 0.210 35 L C 2.223 179.135 176.870 0.071 0.000 1.073 35 L CA 1.697 56.423 54.840 -0.189 0.000 0.748 35 L CB -0.779 41.043 42.059 -0.395 0.000 0.891 35 L HN 0.059 nan 8.230 nan 0.000 0.431 36 F N -0.563 119.414 119.950 0.045 0.000 2.186 36 F HA -0.193 4.333 4.527 -0.002 0.000 0.299 36 F C 2.141 177.959 175.800 0.029 0.000 1.090 36 F CA 0.534 58.573 58.000 0.065 0.000 1.307 36 F CB -0.452 38.593 39.000 0.076 0.000 1.019 36 F HN 0.261 nan 8.300 nan 0.000 0.489 37 N N 0.782 119.589 118.700 0.180 0.000 2.244 37 N HA -0.087 4.652 4.740 -0.002 0.000 0.183 37 N C 1.755 177.301 175.510 0.060 0.000 1.016 37 N CA 1.028 54.132 53.050 0.091 0.000 0.866 37 N CB -0.251 38.259 38.487 0.038 0.000 0.980 37 N HN 0.301 nan 8.380 nan 0.000 0.430 38 I N -0.290 120.309 120.570 0.048 0.000 2.400 38 I HA -0.078 4.090 4.170 -0.002 0.000 0.248 38 I C 0.788 176.938 176.117 0.056 0.000 1.109 38 I CA 0.589 61.907 61.300 0.030 0.000 1.425 38 I CB 0.200 38.198 38.000 -0.003 0.000 1.094 38 I HN 0.076 nan 8.210 nan 0.000 0.425 39 Q N 0.398 120.256 119.800 0.096 0.000 2.616 39 Q HA 0.248 4.587 4.340 -0.002 0.000 0.250 39 Q C 0.703 176.785 176.000 0.136 0.000 0.991 39 Q CA -0.267 55.598 55.803 0.104 0.000 0.707 39 Q CB 1.534 30.335 28.738 0.104 0.000 1.247 39 Q HN 0.337 nan 8.270 nan 0.000 0.491 40 G N 1.293 110.148 108.800 0.091 0.000 2.475 40 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.220 40 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.220 40 G C 1.292 176.208 174.900 0.027 0.000 1.125 40 G CA 1.258 46.395 45.100 0.061 0.000 0.755 40 G HN 0.668 nan 8.290 nan 0.000 0.565 41 S N 1.159 116.882 115.700 0.038 0.000 2.447 41 S HA -0.137 4.332 4.470 -0.002 0.000 0.233 41 S C 2.444 177.060 174.600 0.026 0.000 1.006 41 S CA 1.628 59.838 58.200 0.017 0.000 0.957 41 S CB -0.488 62.725 63.200 0.023 0.000 0.773 41 S HN 0.615 nan 8.310 nan 0.000 0.507 42 S N 2.159 117.923 115.700 0.106 0.000 2.423 42 S HA -0.093 4.376 4.470 -0.002 0.000 0.231 42 S C 1.903 176.622 174.600 0.199 0.000 1.014 42 S CA 0.754 59.074 58.200 0.200 0.000 0.965 42 S CB -0.626 62.806 63.200 0.387 0.000 0.785 42 S HN 0.615 nan 8.310 nan 0.000 0.495 43 R N 1.734 122.180 120.500 -0.089 0.000 2.096 43 R HA -0.102 4.237 4.340 -0.002 0.000 0.240 43 R C 2.407 178.594 176.300 -0.188 0.000 1.139 43 R CA 1.602 57.371 56.100 -0.552 0.000 0.952 43 R CB -0.953 28.822 30.300 -0.875 0.000 0.854 43 R HN 0.524 nan 8.270 nan 0.000 0.436 44 A N 0.700 123.429 122.820 -0.151 0.000 2.070 44 A HA -0.107 4.212 4.320 -0.002 0.000 0.220 44 A C 2.099 179.596 177.584 -0.145 0.000 1.159 44 A CA 1.128 53.092 52.037 -0.122 0.000 0.656 44 A CB -0.480 18.461 19.000 -0.098 0.000 0.800 44 A HN 0.389 nan 8.150 nan 0.000 0.453 45 L N -2.084 118.999 121.223 -0.233 0.000 2.353 45 L HA -0.110 4.229 4.340 -0.002 0.000 0.220 45 L C 1.007 177.497 176.870 -0.634 0.000 1.133 45 L CA 0.746 55.308 54.840 -0.463 0.000 0.798 45 L CB -0.320 41.346 42.059 -0.656 0.000 0.922 45 L HN 0.422 nan 8.230 nan 0.000 0.445 46 F N -1.460 118.494 119.950 0.008 0.000 2.684 46 F HA 0.088 4.614 4.527 -0.001 0.000 0.298 46 F C 2.189 177.969 175.800 -0.033 0.000 1.120 46 F CA 0.021 58.021 58.000 -0.000 0.000 1.332 46 F CB -0.526 38.571 39.000 0.162 0.000 0.986 46 F HN 0.011 nan 8.300 nan 0.000 0.524 47 S N -0.627 115.084 115.700 0.019 0.000 2.440 47 S HA -0.132 4.337 4.470 -0.002 0.000 0.238 47 S C 2.216 176.826 174.600 0.016 0.000 1.010 47 S CA 1.209 59.408 58.200 -0.002 0.000 0.972 47 S CB -0.789 62.388 63.200 -0.039 0.000 0.774 47 S HN 0.406 nan 8.310 nan 0.000 0.501 48 G N 0.888 109.698 108.800 0.015 0.000 2.813 48 G HA2 0.229 4.188 3.960 -0.002 0.000 0.209 48 G HA3 0.229 4.188 3.960 -0.002 0.000 0.209 48 G C 0.766 175.695 174.900 0.049 0.000 1.150 48 G CA 0.527 45.639 45.100 0.019 0.000 0.785 48 G HN 0.949 nan 8.290 nan 0.000 0.535 49 V N -3.317 116.651 119.914 0.091 0.000 2.804 49 V HA 0.656 4.774 4.120 -0.002 0.000 0.360 49 V C 1.070 177.293 176.094 0.216 0.000 1.282 49 V CA -0.428 61.949 62.300 0.128 0.000 1.274 49 V CB -0.294 31.574 31.823 0.074 0.000 1.415 49 V HN 0.634 nan 8.190 nan 0.000 0.610 50 G N 0.492 109.373 108.800 0.135 0.000 2.249 50 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.273 50 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.273 50 G C 0.638 175.571 174.900 0.054 0.000 1.036 50 G CA 0.681 45.844 45.100 0.105 0.000 0.824 50 G HN 1.158 nan 8.290 nan 0.000 0.504 51 V N -0.396 119.503 119.914 -0.025 0.000 2.867 51 V HA -0.094 4.025 4.120 -0.002 0.000 0.260 51 V C 2.352 178.254 176.094 -0.320 0.000 1.099 51 V CA 2.606 64.675 62.300 -0.385 0.000 1.122 51 V CB -0.158 31.516 31.823 -0.249 0.000 0.708 51 V HN 0.501 nan 8.190 nan 0.000 0.490 52 D N 0.220 120.527 120.400 -0.154 0.000 2.218 52 D HA -0.060 4.579 4.640 -0.002 0.000 0.204 52 D C 0.843 177.083 176.300 -0.100 0.000 0.976 52 D CA 1.218 55.147 54.000 -0.117 0.000 0.853 52 D CB -0.042 40.718 40.800 -0.066 0.000 0.939 52 D HN 0.529 nan 8.370 nan 0.000 0.481 53 D N -0.349 119.999 120.400 -0.087 0.000 2.440 53 D HA 0.153 4.792 4.640 -0.002 0.000 0.252 53 D C 0.766 177.048 176.300 -0.031 0.000 1.180 53 D CA -0.286 53.690 54.000 -0.040 0.000 0.894 53 D CB 0.760 41.563 40.800 0.004 0.000 1.111 53 D HN -0.142 nan 8.370 nan 0.000 0.544 54 M N 1.621 121.182 119.600 -0.065 0.000 2.549 54 M HA -0.005 4.474 4.480 -0.002 0.000 0.260 54 M C 1.021 177.469 176.300 0.245 0.000 1.076 54 M CA 0.590 55.913 55.300 0.038 0.000 1.090 54 M CB 0.128 32.736 32.600 0.013 0.000 1.418 54 M HN 0.193 nan 8.290 nan 0.000 0.486 55 N N 0.326 119.106 118.700 0.133 0.000 2.280 55 N HA 0.049 4.788 4.740 -0.002 0.000 0.192 55 N C 0.302 175.877 175.510 0.108 0.000 1.109 55 N CA 0.111 53.231 53.050 0.118 0.000 0.855 55 N CB 0.331 38.862 38.487 0.073 0.000 0.974 55 N HN 0.296 nan 8.380 nan 0.000 0.482 56 S N -0.107 115.669 115.700 0.127 0.000 2.584 56 S HA 0.353 4.822 4.470 -0.002 0.000 0.270 56 S C 1.540 176.205 174.600 0.107 0.000 1.346 56 S CA -0.212 58.051 58.200 0.104 0.000 1.018 56 S CB 1.637 64.900 63.200 0.104 0.000 0.899 56 S HN 0.173 nan 8.310 nan 0.000 0.542 57 A N 2.124 124.988 122.820 0.073 0.000 1.902 57 A HA 0.150 4.469 4.320 -0.002 0.000 0.217 57 A C 2.421 180.042 177.584 0.061 0.000 1.181 57 A CA 1.763 53.833 52.037 0.055 0.000 0.623 57 A CB -1.693 17.331 19.000 0.040 0.000 0.818 57 A HN 1.360 nan 8.150 nan 0.000 0.443 58 A N -1.263 121.608 122.820 0.084 0.000 1.877 58 A HA -0.073 4.246 4.320 -0.002 0.000 0.216 58 A C 2.064 179.721 177.584 0.121 0.000 1.186 58 A CA 1.738 53.832 52.037 0.095 0.000 0.620 58 A CB -0.705 18.358 19.000 0.104 0.000 0.822 58 A HN 0.635 nan 8.150 nan 0.000 0.443 59 F N 1.187 121.149 119.950 0.020 0.000 2.206 59 F HA -0.061 4.465 4.527 -0.002 0.000 0.298 59 F C 2.487 178.276 175.800 -0.018 0.000 1.090 59 F CA 1.967 59.970 58.000 0.005 0.000 1.323 59 F CB -0.642 38.359 39.000 0.002 0.000 1.028 59 F HN 0.200 nan 8.300 nan 0.000 0.492 60 T N 0.457 114.980 114.554 -0.052 0.000 2.746 60 T HA -0.174 4.175 4.350 -0.002 0.000 0.267 60 T C 2.252 176.851 174.700 -0.167 0.000 1.039 60 T CA 1.348 63.375 62.100 -0.122 0.000 1.142 60 T CB -0.785 68.082 68.868 -0.002 0.000 0.866 60 T HN 0.327 nan 8.240 nan 0.000 0.444 61 A N 1.252 124.017 122.820 -0.092 0.000 1.877 61 A HA -0.194 4.125 4.320 -0.002 0.000 0.216 61 A C 2.022 179.532 177.584 -0.124 0.000 1.186 61 A CA 2.323 54.320 52.037 -0.066 0.000 0.620 61 A CB -1.010 17.985 19.000 -0.008 0.000 0.822 61 A HN 0.686 nan 8.150 nan 0.000 0.443 62 H N -0.581 118.330 119.070 -0.266 0.000 2.319 62 H HA -0.168 4.387 4.556 -0.002 0.000 0.299 62 H C 1.973 177.030 175.328 -0.453 0.000 1.092 62 H CA 2.211 58.062 56.048 -0.329 0.000 1.302 62 H CB -0.748 28.762 29.762 -0.420 0.000 1.373 62 H HN 0.419 nan 8.280 nan 0.000 0.497 63 C N 0.158 118.940 119.300 -0.863 0.000 2.413 63 C HA -0.087 4.372 4.460 -0.002 0.000 0.277 63 C C 2.972 177.824 174.990 -0.230 0.000 1.265 63 C CA 0.988 59.562 59.018 -0.740 0.000 1.752 63 C CB -1.152 26.231 27.740 -0.595 0.000 1.998 63 C HN 0.567 nan 8.230 nan 0.000 0.489 64 L N -0.003 121.128 121.223 -0.154 0.000 2.109 64 L HA -0.099 4.240 4.340 -0.002 0.000 0.207 64 L C 2.900 179.777 176.870 0.012 0.000 1.086 64 L CA 1.287 56.134 54.840 0.011 0.000 0.760 64 L CB -0.571 41.494 42.059 0.009 0.000 0.910 64 L HN 0.327 nan 8.230 nan 0.000 0.437 65 R N -0.681 119.769 120.500 -0.083 0.000 2.096 65 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 65 R C 2.207 178.494 176.300 -0.021 0.000 1.127 65 R CA 1.163 57.239 56.100 -0.039 0.000 0.968 65 R CB -0.318 29.952 30.300 -0.051 0.000 0.861 65 R HN 0.200 nan 8.270 nan 0.000 0.440 66 V N 0.617 120.471 119.914 -0.099 0.000 2.270 66 V HA -0.225 3.893 4.120 -0.002 0.000 0.245 66 V C 2.543 178.697 176.094 0.101 0.000 1.043 66 V CA 2.331 64.648 62.300 0.029 0.000 1.014 66 V CB -0.717 31.163 31.823 0.094 0.000 0.645 66 V HN 0.536 nan 8.190 nan 0.000 0.447 67 T N -1.442 113.209 114.554 0.162 0.000 2.915 67 T HA -0.051 4.298 4.350 -0.002 0.000 0.269 67 T C 1.929 176.682 174.700 0.089 0.000 1.071 67 T CA 1.323 63.536 62.100 0.190 0.000 1.132 67 T CB -0.615 68.465 68.868 0.352 0.000 0.878 67 T HN 0.470 nan 8.240 nan 0.000 0.479 68 G N 1.163 110.053 108.800 0.149 0.000 2.408 68 G HA2 0.105 4.064 3.960 -0.002 0.000 0.217 68 G HA3 0.105 4.064 3.960 -0.002 0.000 0.217 68 G C 1.847 176.781 174.900 0.057 0.000 1.150 68 G CA 0.655 45.846 45.100 0.152 0.000 0.776 68 G HN 0.714 nan 8.290 nan 0.000 0.542 69 A N 0.484 123.323 122.820 0.032 0.000 1.897 69 A HA 0.194 4.513 4.320 -0.002 0.000 0.215 69 A C 2.397 179.927 177.584 -0.089 0.000 1.181 69 A CA 0.936 52.976 52.037 0.005 0.000 0.620 69 A CB -0.370 18.663 19.000 0.055 0.000 0.821 69 A HN 0.331 nan 8.150 nan 0.000 0.443 70 L N -0.380 120.749 121.223 -0.156 0.000 2.042 70 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 70 L C 2.534 179.036 176.870 -0.613 0.000 1.076 70 L CA 1.752 56.354 54.840 -0.396 0.000 0.749 70 L CB -0.535 41.195 42.059 -0.547 0.000 0.893 70 L HN 0.550 nan 8.230 nan 0.000 0.432 71 N N 0.628 119.071 118.700 -0.428 0.000 2.084 71 N HA -0.243 4.496 4.740 -0.002 0.000 0.190 71 N C 1.966 177.396 175.510 -0.135 0.000 1.030 71 N CA 1.599 54.521 53.050 -0.214 0.000 0.849 71 N CB -0.061 38.549 38.487 0.205 0.000 1.012 71 N HN 0.264 nan 8.380 nan 0.000 0.423 72 R N 0.162 120.615 120.500 -0.078 0.000 2.148 72 R HA -0.011 4.328 4.340 -0.002 0.000 0.223 72 R C 1.902 178.145 176.300 -0.096 0.000 1.088 72 R CA 1.039 57.107 56.100 -0.052 0.000 0.985 72 R CB -0.532 29.756 30.300 -0.019 0.000 0.880 72 R HN 0.266 nan 8.270 nan 0.000 0.451 73 L N 0.653 121.787 121.223 -0.150 0.000 2.072 73 L HA -0.025 4.314 4.340 -0.002 0.000 0.205 73 L C 2.513 179.267 176.870 -0.195 0.000 1.079 73 L CA 1.017 55.763 54.840 -0.156 0.000 0.752 73 L CB -0.282 41.676 42.059 -0.168 0.000 0.906 73 L HN 0.132 nan 8.230 nan 0.000 0.436 74 I N -0.749 119.645 120.570 -0.293 0.000 2.394 74 I HA -0.243 3.926 4.170 -0.002 0.000 0.251 74 I C 2.504 178.524 176.117 -0.162 0.000 1.136 74 I CA 0.902 62.024 61.300 -0.296 0.000 1.425 74 I CB -0.153 37.545 38.000 -0.502 0.000 1.079 74 I HN 0.152 nan 8.210 nan 0.000 0.425 75 S N 0.017 115.649 115.700 -0.113 0.000 2.419 75 S HA -0.153 4.315 4.470 -0.002 0.000 0.233 75 S C 1.612 176.182 174.600 -0.050 0.000 1.016 75 S CA 1.064 59.238 58.200 -0.042 0.000 0.974 75 S CB -0.088 63.106 63.200 -0.011 0.000 0.786 75 S HN 0.437 nan 8.310 nan 0.000 0.492 76 Q N 0.002 119.758 119.800 -0.072 0.000 2.198 76 Q HA 0.336 4.675 4.340 -0.002 0.000 0.209 76 Q C 1.440 177.394 176.000 -0.077 0.000 0.848 76 Q CA -0.128 55.637 55.803 -0.064 0.000 0.974 76 Q CB 0.051 28.755 28.738 -0.058 0.000 1.115 76 Q HN 0.462 nan 8.270 nan 0.000 0.494 77 L N 1.460 122.624 121.223 -0.099 0.000 2.187 77 L HA -0.193 4.145 4.340 -0.002 0.000 0.213 77 L C 1.274 178.092 176.870 -0.086 0.000 1.100 77 L CA 1.520 56.293 54.840 -0.111 0.000 0.765 77 L CB -0.042 41.931 42.059 -0.143 0.000 0.904 77 L HN 0.259 nan 8.230 nan 0.000 0.437 78 D N -1.767 118.592 120.400 -0.068 0.000 2.325 78 D HA -0.049 4.590 4.640 -0.002 0.000 0.225 78 D C 0.442 176.716 176.300 -0.044 0.000 1.096 78 D CA 0.117 54.085 54.000 -0.053 0.000 0.844 78 D CB 0.206 40.980 40.800 -0.043 0.000 0.925 78 D HN 0.172 nan 8.370 nan 0.000 0.513 79 Q N 1.112 120.884 119.800 -0.046 0.000 2.932 79 Q HA 0.126 4.464 4.340 -0.002 0.000 0.248 79 Q C 0.857 176.832 176.000 -0.042 0.000 0.982 79 Q CA -0.199 55.581 55.803 -0.039 0.000 0.730 79 Q CB 1.457 30.175 28.738 -0.034 0.000 1.249 79 Q HN 0.313 nan 8.270 nan 0.000 0.476 80 Q N 1.748 121.523 119.800 -0.042 0.000 2.082 80 Q HA -0.279 4.060 4.340 -0.002 0.000 0.211 80 Q C 1.435 177.412 176.000 -0.039 0.000 1.002 80 Q CA 2.571 58.347 55.803 -0.044 0.000 0.868 80 Q CB 0.226 28.941 28.738 -0.040 0.000 0.931 80 Q HN 0.653 nan 8.270 nan 0.000 0.414 81 A N -0.431 122.370 122.820 -0.032 0.000 1.902 81 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 81 A C 2.211 179.779 177.584 -0.027 0.000 1.181 81 A CA 1.938 53.959 52.037 -0.027 0.000 0.623 81 A CB -0.904 18.083 19.000 -0.022 0.000 0.818 81 A HN 0.522 nan 8.150 nan 0.000 0.443 82 T N -0.125 114.412 114.554 -0.030 0.000 2.701 82 T HA -0.078 4.271 4.350 -0.002 0.000 0.263 82 T C 1.869 176.548 174.700 -0.034 0.000 1.040 82 T CA 1.342 63.424 62.100 -0.030 0.000 1.147 82 T CB -0.331 68.519 68.868 -0.031 0.000 0.865 82 T HN 0.441 nan 8.240 nan 0.000 0.426 83 I N 1.290 121.834 120.570 -0.043 0.000 2.315 83 I HA -0.204 3.965 4.170 -0.002 0.000 0.248 83 I C 2.044 178.135 176.117 -0.044 0.000 1.117 83 I CA 1.170 62.439 61.300 -0.051 0.000 1.404 83 I CB -0.103 37.855 38.000 -0.071 0.000 1.071 83 I HN 0.126 nan 8.210 nan 0.000 0.419 84 N N 1.491 120.166 118.700 -0.041 0.000 2.104 84 N HA -0.169 4.570 4.740 -0.002 0.000 0.190 84 N C 1.832 177.331 175.510 -0.018 0.000 1.024 84 N CA 1.664 54.692 53.050 -0.036 0.000 0.853 84 N CB -0.477 37.989 38.487 -0.035 0.000 1.008 84 N HN 0.494 nan 8.380 nan 0.000 0.424 85 A N 0.515 123.328 122.820 -0.011 0.000 1.930 85 A HA -0.134 4.184 4.320 -0.002 0.000 0.217 85 A C 2.017 179.619 177.584 0.029 0.000 1.175 85 A CA 1.595 53.636 52.037 0.006 0.000 0.627 85 A CB -0.496 18.503 19.000 -0.002 0.000 0.815 85 A HN 0.168 nan 8.150 nan 0.000 0.443 86 D N -0.131 120.276 120.400 0.011 0.000 2.144 86 D HA -0.060 4.579 4.640 -0.002 0.000 0.200 86 D C 1.856 178.196 176.300 0.066 0.000 0.978 86 D CA 0.886 54.904 54.000 0.030 0.000 0.833 86 D CB -0.181 40.612 40.800 -0.011 0.000 0.961 86 D HN 0.412 nan 8.370 nan 0.000 0.470 87 L N 0.022 121.256 121.223 0.019 0.000 2.093 87 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 87 L C 2.534 179.420 176.870 0.027 0.000 1.085 87 L CA 1.094 55.938 54.840 0.005 0.000 0.755 87 L CB -0.387 41.645 42.059 -0.046 0.000 0.904 87 L HN 0.004 nan 8.230 nan 0.000 0.435 88 A N -0.604 122.236 122.820 0.033 0.000 1.933 88 A HA -0.288 4.031 4.320 -0.002 0.000 0.218 88 A C 2.102 179.727 177.584 0.067 0.000 1.175 88 A CA 1.853 53.910 52.037 0.033 0.000 0.628 88 A CB -0.789 18.227 19.000 0.027 0.000 0.814 88 A HN 0.515 nan 8.150 nan 0.000 0.444 89 H N -0.155 118.926 119.070 0.019 0.000 2.319 89 H HA -0.034 4.521 4.556 -0.002 0.000 0.299 89 H C 1.749 177.119 175.328 0.070 0.000 1.092 89 H CA 2.054 58.123 56.048 0.035 0.000 1.302 89 H CB -0.252 29.527 29.762 0.028 0.000 1.373 89 H HN 0.357 nan 8.280 nan 0.000 0.497 90 L N -0.327 120.983 121.223 0.146 0.000 2.083 90 L HA -0.133 4.206 4.340 -0.002 0.000 0.209 90 L C 2.821 179.815 176.870 0.206 0.000 1.083 90 L CA 0.901 55.851 54.840 0.183 0.000 0.752 90 L CB -0.578 41.597 42.059 0.193 0.000 0.899 90 L HN 0.457 nan 8.230 nan 0.000 0.433 91 A N 0.239 123.116 122.820 0.095 0.000 1.902 91 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 91 A C 2.403 180.032 177.584 0.075 0.000 1.181 91 A CA 1.724 53.807 52.037 0.077 0.000 0.623 91 A CB -1.260 17.742 19.000 0.003 0.000 0.818 91 A HN 0.442 nan 8.150 nan 0.000 0.443 92 G N -0.885 107.915 108.800 -0.000 0.000 2.422 92 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.218 92 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.218 92 G C 1.572 176.441 174.900 -0.052 0.000 1.146 92 G CA 0.987 46.060 45.100 -0.045 0.000 0.769 92 G HN 0.665 nan 8.290 nan 0.000 0.547 93 Q N -0.856 118.904 119.800 -0.068 0.000 2.230 93 Q HA -0.024 4.315 4.340 -0.002 0.000 0.202 93 Q C 1.946 177.876 176.000 -0.118 0.000 0.963 93 Q CA 0.920 56.661 55.803 -0.103 0.000 0.866 93 Q CB 0.039 28.701 28.738 -0.127 0.000 0.931 93 Q HN 0.641 nan 8.270 nan 0.000 0.452 94 H N -0.611 118.489 119.070 0.050 0.000 2.592 94 H HA 0.233 4.788 4.556 -0.002 0.000 0.265 94 H C 1.776 177.152 175.328 0.081 0.000 0.955 94 H CA 0.511 56.620 56.048 0.101 0.000 1.175 94 H CB 0.230 30.113 29.762 0.202 0.000 1.433 94 H HN 0.264 nan 8.280 nan 0.000 0.537 95 A N 0.615 123.515 122.820 0.132 0.000 1.903 95 A HA -0.261 4.058 4.320 -0.002 0.000 0.219 95 A C 2.321 179.940 177.584 0.058 0.000 1.191 95 A CA 2.242 54.328 52.037 0.082 0.000 0.638 95 A CB -0.802 18.221 19.000 0.039 0.000 0.823 95 A HN 0.507 nan 8.150 nan 0.000 0.451 96 S N -1.524 114.194 115.700 0.031 0.000 2.603 96 S HA 0.053 4.522 4.470 -0.002 0.000 0.220 96 S C 1.472 176.081 174.600 0.015 0.000 0.967 96 S CA 0.104 58.314 58.200 0.016 0.000 0.920 96 S CB -0.153 63.046 63.200 -0.002 0.000 0.773 96 S HN 0.475 nan 8.310 nan 0.000 0.529 97 R N 1.995 122.514 120.500 0.030 0.000 2.339 97 R HA 0.152 4.491 4.340 -0.002 0.000 0.199 97 R C -0.046 176.268 176.300 0.023 0.000 1.018 97 R CA 0.153 56.263 56.100 0.016 0.000 1.036 97 R CB -1.106 29.212 30.300 0.031 0.000 0.899 97 R HN 0.473 nan 8.270 nan 0.000 0.473 98 N N 0.683 119.410 118.700 0.045 0.000 2.738 98 N HA -0.181 4.558 4.740 -0.002 0.000 0.249 98 N C -0.564 174.982 175.510 0.060 0.000 1.047 98 N CA 0.737 53.812 53.050 0.042 0.000 0.707 98 N CB -1.514 36.981 38.487 0.014 0.000 0.937 98 N HN 0.252 nan 8.380 nan 0.000 0.545 99 L N 0.026 121.318 121.223 0.115 0.000 2.400 99 L HA 0.528 4.867 4.340 -0.002 0.000 0.264 99 L C 0.847 177.828 176.870 0.185 0.000 1.061 99 L CA -0.728 54.201 54.840 0.150 0.000 0.799 99 L CB 0.948 43.148 42.059 0.235 0.000 1.240 99 L HN 0.185 nan 8.230 nan 0.000 0.461 100 D N -0.745 119.775 120.400 0.200 0.000 2.636 100 D HA 0.450 5.089 4.640 -0.002 0.000 0.275 100 D C 0.375 176.840 176.300 0.275 0.000 1.130 100 D CA -0.274 53.840 54.000 0.190 0.000 1.031 100 D CB 1.245 42.113 40.800 0.114 0.000 1.451 100 D HN 0.433 nan 8.370 nan 0.000 0.505 101 A N 0.098 123.033 122.820 0.192 0.000 1.908 101 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 101 A C 2.051 179.766 177.584 0.218 0.000 1.181 101 A CA 2.812 54.968 52.037 0.197 0.000 0.627 101 A CB -1.409 17.654 19.000 0.104 0.000 0.818 101 A HN 0.713 nan 8.150 nan 0.000 0.445 102 S N 0.245 116.038 115.700 0.155 0.000 2.399 102 S HA -0.215 4.254 4.470 -0.002 0.000 0.231 102 S C 1.564 176.242 174.600 0.130 0.000 1.022 102 S CA 1.487 59.763 58.200 0.126 0.000 0.983 102 S CB -0.938 62.316 63.200 0.089 0.000 0.803 102 S HN 0.723 nan 8.310 nan 0.000 0.480 103 N N 0.635 119.413 118.700 0.130 0.000 2.120 103 N HA 0.034 4.773 4.740 -0.002 0.000 0.188 103 N C 1.278 176.775 175.510 -0.021 0.000 1.024 103 N CA 1.632 54.705 53.050 0.038 0.000 0.852 103 N CB -0.345 38.122 38.487 -0.034 0.000 1.003 103 N HN 0.387 nan 8.380 nan 0.000 0.424 104 F N 0.951 120.973 119.950 0.121 0.000 2.259 104 F HA 0.053 4.579 4.527 -0.002 0.000 0.298 104 F C 2.381 178.300 175.800 0.198 0.000 1.088 104 F CA 0.619 58.715 58.000 0.160 0.000 1.358 104 F CB -0.295 38.771 39.000 0.110 0.000 1.040 104 F HN 0.038 nan 8.300 nan 0.000 0.505 105 A N 0.024 123.020 122.820 0.292 0.000 1.898 105 A HA -0.037 4.282 4.320 -0.002 0.000 0.216 105 A C 2.401 180.039 177.584 0.090 0.000 1.181 105 A CA 1.573 53.728 52.037 0.197 0.000 0.620 105 A CB -1.200 17.887 19.000 0.144 0.000 0.819 105 A HN 0.283 nan 8.150 nan 0.000 0.442 106 A N -0.913 121.947 122.820 0.066 0.000 1.902 106 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 106 A C 2.172 179.721 177.584 -0.057 0.000 1.181 106 A CA 2.242 54.286 52.037 0.012 0.000 0.623 106 A CB -0.500 18.523 19.000 0.038 0.000 0.818 106 A HN 0.548 nan 8.150 nan 0.000 0.443 107 M N 0.614 120.183 119.600 -0.052 0.000 2.117 107 M HA -0.029 4.450 4.480 -0.002 0.000 0.262 107 M C 1.941 178.068 176.300 -0.288 0.000 1.065 107 M CA 1.828 57.048 55.300 -0.133 0.000 1.114 107 M CB -1.136 31.441 32.600 -0.039 0.000 1.361 107 M HN 0.301 nan 8.290 nan 0.000 0.408 108 G N -0.745 107.825 108.800 -0.382 0.000 2.440 108 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.218 108 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.218 108 G C 1.449 176.079 174.900 -0.449 0.000 1.154 108 G CA 0.941 45.454 45.100 -0.978 0.000 0.767 108 G HN 0.614 nan 8.290 nan 0.000 0.552 109 Q N 0.103 119.773 119.800 -0.216 0.000 2.167 109 Q HA 0.121 4.460 4.340 -0.002 0.000 0.202 109 Q C 2.962 178.863 176.000 -0.166 0.000 0.970 109 Q CA 1.066 56.788 55.803 -0.135 0.000 0.855 109 Q CB -0.210 28.487 28.738 -0.068 0.000 0.911 109 Q HN 0.481 nan 8.270 nan 0.000 0.438 110 A N 0.210 122.910 122.820 -0.200 0.000 1.902 110 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 110 A C 2.299 179.734 177.584 -0.247 0.000 1.181 110 A CA 1.261 53.161 52.037 -0.228 0.000 0.623 110 A CB -0.668 18.164 19.000 -0.280 0.000 0.818 110 A HN 0.215 nan 8.150 nan 0.000 0.443 111 V N 0.054 119.822 119.914 -0.244 0.000 2.343 111 V HA -0.263 3.856 4.120 -0.002 0.000 0.247 111 V C 2.560 178.541 176.094 -0.188 0.000 1.051 111 V CA 1.954 64.159 62.300 -0.159 0.000 1.036 111 V CB -0.625 31.142 31.823 -0.094 0.000 0.654 111 V HN 0.511 nan 8.190 nan 0.000 0.451 112 M N -0.448 119.054 119.600 -0.164 0.000 2.460 112 M HA -0.054 4.425 4.480 -0.002 0.000 0.263 112 M C 2.155 178.304 176.300 -0.252 0.000 1.071 112 M CA 1.217 56.443 55.300 -0.123 0.000 1.096 112 M CB -1.259 31.345 32.600 0.008 0.000 1.408 112 M HN 0.358 nan 8.290 nan 0.000 0.463 113 S N -0.198 115.359 115.700 -0.239 0.000 2.404 113 S HA 0.033 4.502 4.470 -0.002 0.000 0.223 113 S C 2.127 176.548 174.600 -0.298 0.000 1.040 113 S CA 0.513 58.569 58.200 -0.240 0.000 0.957 113 S CB 0.108 63.196 63.200 -0.187 0.000 0.826 113 S HN 0.260 nan 8.310 nan 0.000 0.491 114 V N 1.461 121.179 119.914 -0.326 0.000 2.331 114 V HA -0.039 4.080 4.120 -0.002 0.000 0.242 114 V C 2.318 178.241 176.094 -0.285 0.000 1.034 114 V CA 0.943 63.035 62.300 -0.348 0.000 1.027 114 V CB -0.688 30.818 31.823 -0.529 0.000 0.667 114 V HN 0.273 nan 8.190 nan 0.000 0.457 115 V N 1.654 121.370 119.914 -0.330 0.000 2.231 115 V HA -0.216 3.902 4.120 -0.002 0.000 0.250 115 V C 0.315 176.147 176.094 -0.436 0.000 1.058 115 V CA 2.942 65.080 62.300 -0.269 0.000 1.022 115 V CB -2.045 29.465 31.823 -0.521 0.000 0.640 115 V HN 0.535 nan 8.190 nan 0.000 0.445 116 P HA -0.135 nan 4.420 nan 0.000 0.222 116 P C 1.572 178.646 177.300 -0.376 0.000 1.147 116 P CA 2.003 64.606 63.100 -0.829 0.000 0.790 116 P CB -0.412 30.542 31.700 -1.242 0.000 0.780 117 T N -4.648 109.702 114.554 -0.339 0.000 3.163 117 T HA -0.081 4.268 4.350 -0.002 0.000 0.260 117 T C 0.846 175.303 174.700 -0.406 0.000 1.156 117 T CA 0.835 62.731 62.100 -0.340 0.000 1.072 117 T CB -1.169 67.466 68.868 -0.390 0.000 0.937 117 T HN 0.258 nan 8.240 nan 0.000 0.528 118 H N -0.112 118.884 119.070 -0.124 0.000 2.512 118 H HA 0.613 5.168 4.556 -0.002 0.000 0.276 118 H C -0.271 175.032 175.328 -0.043 0.000 1.126 118 H CA -0.430 55.586 56.048 -0.054 0.000 1.060 118 H CB 0.234 30.003 29.762 0.011 0.000 1.646 118 H HN 0.277 nan 8.280 nan 0.000 0.571 119 L N -0.537 120.696 121.223 0.016 0.000 2.376 119 L HA 0.292 4.631 4.340 -0.002 0.000 0.258 119 L C 0.011 176.899 176.870 0.030 0.000 1.013 119 L CA -0.691 54.175 54.840 0.043 0.000 0.822 119 L CB 2.553 44.656 42.059 0.073 0.000 1.388 119 L HN 0.017 nan 8.230 nan 0.000 0.413 120 D N -0.412 120.022 120.400 0.056 0.000 2.338 120 D HA 0.118 4.757 4.640 -0.002 0.000 0.208 120 D C -0.170 176.177 176.300 0.079 0.000 0.997 120 D CA 0.764 54.793 54.000 0.049 0.000 0.880 120 D CB 0.497 41.323 40.800 0.044 0.000 0.980 120 D HN 0.341 nan 8.370 nan 0.000 0.509 121 C N 0.890 120.261 119.300 0.119 0.000 2.482 121 C HA 0.640 5.099 4.460 -0.002 0.000 0.317 121 C C -0.752 174.396 174.990 0.264 0.000 1.197 121 C CA -1.097 58.015 59.018 0.156 0.000 1.432 121 C CB 0.769 28.585 27.740 0.127 0.000 2.062 121 C HN 0.128 nan 8.230 nan 0.000 0.471 122 F N 3.629 123.618 119.950 0.066 0.000 2.588 122 F HA 0.489 5.015 4.527 -0.002 0.000 0.318 122 F C -0.757 175.116 175.800 0.122 0.000 1.155 122 F CA -0.544 57.496 58.000 0.067 0.000 0.967 122 F CB 1.172 40.142 39.000 -0.051 0.000 1.236 122 F HN 0.603 nan 8.300 nan 0.000 0.455 123 N N 5.627 124.137 118.700 -0.316 0.000 2.609 123 N HA 0.090 4.829 4.740 -0.002 0.000 0.234 123 N C 0.597 175.849 175.510 -0.429 0.000 1.001 123 N CA 0.014 52.937 53.050 -0.211 0.000 0.926 123 N CB 1.134 39.623 38.487 0.004 0.000 1.130 123 N HN 0.877 nan 8.380 nan 0.000 0.510 124 Q N 1.642 121.149 119.800 -0.489 0.000 2.226 124 Q HA -0.206 4.133 4.340 -0.002 0.000 0.204 124 Q C 0.941 176.932 176.000 -0.015 0.000 0.975 124 Q CA 1.437 57.050 55.803 -0.317 0.000 0.866 124 Q CB 0.008 28.746 28.738 -0.000 0.000 0.915 124 Q HN 0.766 nan 8.270 nan 0.000 0.440 125 H N -0.072 118.973 119.070 -0.040 0.000 2.299 125 H HA -0.028 4.527 4.556 -0.002 0.000 0.302 125 H C 1.799 177.135 175.328 0.013 0.000 1.078 125 H CA 2.286 58.336 56.048 0.005 0.000 1.323 125 H CB -0.164 29.596 29.762 -0.004 0.000 1.381 125 H HN 0.250 nan 8.280 nan 0.000 0.498 126 A N -0.026 122.792 122.820 -0.004 0.000 1.940 126 A HA -0.188 4.131 4.320 -0.002 0.000 0.219 126 A C 2.198 179.698 177.584 -0.141 0.000 1.176 126 A CA 1.592 53.574 52.037 -0.093 0.000 0.631 126 A CB -1.331 17.634 19.000 -0.058 0.000 0.814 126 A HN 0.690 nan 8.150 nan 0.000 0.446 127 W N -0.262 120.941 121.300 -0.162 0.000 2.388 127 W HA 0.067 4.726 4.660 -0.002 0.000 0.294 127 W C 2.529 179.054 176.519 0.011 0.000 1.212 127 W CA 1.210 58.524 57.345 -0.052 0.000 1.271 127 W CB -0.583 28.846 29.460 -0.052 0.000 1.126 127 W HN 0.365 nan 8.180 nan 0.000 0.535 128 G N -0.012 108.878 108.800 0.150 0.000 2.418 128 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.217 128 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.217 128 G C 1.423 176.342 174.900 0.030 0.000 1.158 128 G CA 1.056 46.222 45.100 0.110 0.000 0.771 128 G HN 0.119 nan 8.290 nan 0.000 0.545 129 E N 0.285 120.411 120.200 -0.122 0.000 2.031 129 E HA -0.108 4.241 4.350 -0.002 0.000 0.193 129 E C 2.734 179.276 176.600 -0.098 0.000 0.994 129 E CA 1.131 57.446 56.400 -0.143 0.000 0.800 129 E CB -0.736 28.833 29.700 -0.218 0.000 0.752 129 E HN 0.423 nan 8.360 nan 0.000 0.447 130 c N 0.441 118.971 118.600 -0.117 0.000 2.446 130 c HA -0.076 4.493 4.570 -0.002 0.000 0.279 130 c C 2.564 176.600 174.090 -0.091 0.000 1.366 130 c CA 0.041 56.280 56.329 -0.149 0.000 1.763 130 c CB -1.190 41.159 42.510 -0.268 0.000 1.929 130 c HN 0.422 nan 8.230 nan 0.000 0.509 131 Y N 2.705 122.979 120.300 -0.043 0.000 2.200 131 Y HA -0.153 4.396 4.550 -0.002 0.000 0.290 131 Y C 2.448 178.346 175.900 -0.002 0.000 1.137 131 Y CA 2.252 60.366 58.100 0.024 0.000 1.163 131 Y CB -0.489 38.053 38.460 0.137 0.000 0.988 131 Y HN 0.321 nan 8.280 nan 0.000 0.518 132 E N 0.796 120.939 120.200 -0.096 0.000 2.058 132 E HA -0.272 4.077 4.350 -0.002 0.000 0.194 132 E C 2.304 178.766 176.600 -0.230 0.000 0.997 132 E CA 1.754 58.060 56.400 -0.157 0.000 0.801 132 E CB -0.410 29.266 29.700 -0.039 0.000 0.746 132 E HN 0.364 nan 8.360 nan 0.000 0.450 133 R N 0.437 120.826 120.500 -0.185 0.000 2.096 133 R HA -0.104 4.234 4.340 -0.002 0.000 0.240 133 R C 2.317 178.485 176.300 -0.219 0.000 1.139 133 R CA 2.120 58.115 56.100 -0.175 0.000 0.952 133 R CB -0.724 29.485 30.300 -0.151 0.000 0.854 133 R HN 0.410 nan 8.270 nan 0.000 0.436 134 I N 0.014 120.415 120.570 -0.283 0.000 2.193 134 I HA -0.171 3.998 4.170 -0.002 0.000 0.240 134 I C 2.407 178.318 176.117 -0.343 0.000 1.084 134 I CA 1.219 62.343 61.300 -0.293 0.000 1.365 134 I CB -0.543 37.282 38.000 -0.292 0.000 1.064 134 I HN 0.366 nan 8.210 nan 0.000 0.410 135 A N -0.044 122.448 122.820 -0.547 0.000 1.908 135 A HA -0.274 4.045 4.320 -0.002 0.000 0.218 135 A C 2.492 179.818 177.584 -0.429 0.000 1.181 135 A CA 2.353 54.119 52.037 -0.452 0.000 0.627 135 A CB -0.941 17.750 19.000 -0.515 0.000 0.818 135 A HN 0.414 nan 8.150 nan 0.000 0.445 136 S N -0.638 114.859 115.700 -0.338 0.000 2.365 136 S HA -0.106 4.363 4.470 -0.002 0.000 0.225 136 S C 2.040 176.490 174.600 -0.250 0.000 1.039 136 S CA 1.969 60.009 58.200 -0.268 0.000 1.033 136 S CB -0.743 62.344 63.200 -0.190 0.000 0.887 136 S HN 0.748 nan 8.310 nan 0.000 0.447 137 G N 0.748 109.419 108.800 -0.216 0.000 2.422 137 G HA2 -0.051 3.907 3.960 -0.002 0.000 0.218 137 G HA3 -0.051 3.907 3.960 -0.002 0.000 0.218 137 G C 1.381 176.183 174.900 -0.164 0.000 1.140 137 G CA 0.856 45.860 45.100 -0.161 0.000 0.775 137 G HN 0.596 nan 8.290 nan 0.000 0.545 138 I N 1.408 121.844 120.570 -0.223 0.000 2.585 138 I HA -0.078 4.091 4.170 -0.002 0.000 0.254 138 I C 2.992 178.919 176.117 -0.316 0.000 1.129 138 I CA 1.077 62.260 61.300 -0.196 0.000 1.455 138 I CB -0.102 37.823 38.000 -0.125 0.000 1.111 138 I HN 0.268 nan 8.210 nan 0.000 0.433 139 S N 0.708 116.016 115.700 -0.653 0.000 2.442 139 S HA 0.100 4.569 4.470 -0.002 0.000 0.236 139 S C 1.267 175.692 174.600 -0.290 0.000 1.007 139 S CA 0.479 58.245 58.200 -0.724 0.000 0.965 139 S CB -0.653 61.999 63.200 -0.913 0.000 0.773 139 S HN 0.633 nan 8.310 nan 0.000 0.504 140 G N 0.000 108.668 108.800 -0.219 0.000 5.446 140 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 140 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 140 G CA 0.000 45.027 45.100 -0.121 0.000 0.502 140 G HN 0.000 nan 8.290 nan 0.000 0.925