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 2vhg_1_A DATA FIRST_RESID 6 DATA SEQUENCE LYKSNHNVVY SCKYHIVWCP KYRRKVLVGA VEMRLKEIIQ EVAKELRVEI DATA SEQUENCE IEMQTDKDHI HILADIDPSF GVMKFIKTAK GRSSRILRQE FNHLKTKLPT DATA SEQUENCE LWTNSCFIST VGGAPLNVVK QYIENQ 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.847 176.870 -0.039 0.000 1.165 6 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 6 L CB 0.000 42.125 42.059 0.111 0.000 0.961 7 Y N 1.552 121.786 120.300 -0.111 0.000 2.641 7 Y HA 0.163 4.713 4.550 -0.000 0.000 0.351 7 Y C 0.179 175.943 175.900 -0.227 0.000 1.269 7 Y CA 0.419 58.417 58.100 -0.170 0.000 1.485 7 Y CB 0.241 38.622 38.460 -0.132 0.000 1.364 7 Y HN 0.236 nan 8.280 nan 0.000 0.651 8 K N -0.536 119.735 120.400 -0.216 0.000 2.508 8 K HA 0.725 5.045 4.320 0.000 0.000 0.260 8 K C -1.668 174.679 176.600 -0.422 0.000 0.949 8 K CA -0.998 55.085 56.287 -0.340 0.000 0.834 8 K CB 2.092 34.335 32.500 -0.428 0.000 1.365 8 K HN 0.391 nan 8.250 nan 0.000 0.437 9 S N 1.323 116.925 115.700 -0.165 0.000 2.519 9 S HA 0.276 4.746 4.470 0.000 0.000 0.309 9 S C -0.703 173.977 174.600 0.133 0.000 1.100 9 S CA -0.898 57.305 58.200 0.004 0.000 1.059 9 S CB 0.992 64.210 63.200 0.030 0.000 1.008 9 S HN 0.675 nan 8.310 nan 0.000 0.478 10 N N 1.263 120.144 118.700 0.301 0.000 2.476 10 N HA 0.086 4.827 4.740 0.000 0.000 0.287 10 N C -0.328 175.298 175.510 0.193 0.000 1.262 10 N CA -0.498 52.717 53.050 0.276 0.000 0.980 10 N CB 0.414 39.085 38.487 0.305 0.000 1.163 10 N HN 0.711 nan 8.380 nan 0.000 0.592 11 H N 1.701 120.830 119.070 0.098 0.000 3.342 11 H HA -0.074 4.482 4.556 0.000 0.000 0.233 11 H C -0.077 175.300 175.328 0.082 0.000 0.967 11 H CA 1.262 57.354 56.048 0.073 0.000 1.404 11 H CB -0.844 28.950 29.762 0.053 0.000 1.560 11 H HN 0.692 nan 8.280 nan 0.000 0.510 12 N N 1.804 120.426 118.700 -0.131 0.000 2.929 12 N HA -0.227 4.513 4.740 0.000 0.000 0.234 12 N C -0.779 174.787 175.510 0.094 0.000 0.908 12 N CA 1.134 54.157 53.050 -0.045 0.000 0.993 12 N CB -0.617 37.823 38.487 -0.078 0.000 1.075 12 N HN 0.226 nan 8.380 nan 0.000 0.603 13 V N 1.151 121.150 119.914 0.142 0.000 2.370 13 V HA 0.457 4.577 4.120 0.000 0.000 0.279 13 V C 0.363 176.608 176.094 0.252 0.000 1.029 13 V CA -0.730 61.679 62.300 0.182 0.000 0.870 13 V CB 1.806 33.728 31.823 0.165 0.000 0.984 13 V HN -0.048 nan 8.190 nan 0.000 0.451 14 V N 7.116 127.142 119.914 0.187 0.000 2.364 14 V HA 0.501 4.621 4.120 0.000 0.000 0.272 14 V C -0.474 175.741 176.094 0.202 0.000 1.036 14 V CA -0.377 62.009 62.300 0.144 0.000 0.880 14 V CB 0.562 32.434 31.823 0.081 0.000 0.991 14 V HN 0.886 nan 8.190 nan 0.000 0.460 15 Y N 2.228 122.591 120.300 0.106 0.000 2.609 15 Y HA 0.830 5.381 4.550 0.001 0.000 0.342 15 Y C -0.324 175.592 175.900 0.027 0.000 1.058 15 Y CA -1.249 56.897 58.100 0.076 0.000 1.055 15 Y CB 2.254 40.730 38.460 0.026 0.000 1.292 15 Y HN 0.319 nan 8.280 nan 0.000 0.476 16 S N 1.680 117.393 115.700 0.022 0.000 2.385 16 S HA 0.497 4.968 4.470 0.000 0.000 0.191 16 S C -2.015 172.499 174.600 -0.143 0.000 1.196 16 S CA -0.445 57.580 58.200 -0.292 0.000 1.178 16 S CB -0.297 62.356 63.200 -0.913 0.000 1.258 16 S HN 0.809 nan 8.310 nan 0.000 0.430 17 C N 4.651 123.941 119.300 -0.016 0.000 2.316 17 C HA 0.619 5.080 4.460 0.000 0.000 0.324 17 C C -0.128 174.687 174.990 -0.292 0.000 1.226 17 C CA -0.832 58.082 59.018 -0.173 0.000 1.450 17 C CB 0.217 27.943 27.740 -0.023 0.000 2.123 17 C HN 0.736 nan 8.230 nan 0.000 0.454 18 K N 2.601 122.703 120.400 -0.495 0.000 2.378 18 K HA 0.680 5.000 4.320 0.000 0.000 0.252 18 K C -1.552 174.692 176.600 -0.593 0.000 0.931 18 K CA -0.415 55.633 56.287 -0.398 0.000 0.794 18 K CB 2.072 34.413 32.500 -0.265 0.000 1.181 18 K HN 0.591 nan 8.250 nan 0.000 0.425 19 Y N 0.161 120.405 120.300 -0.092 0.000 2.536 19 Y HA 0.307 4.857 4.550 0.001 0.000 0.347 19 Y C -0.003 175.827 175.900 -0.116 0.000 1.000 19 Y CA -1.026 57.029 58.100 -0.074 0.000 1.051 19 Y CB 1.582 40.036 38.460 -0.011 0.000 1.259 19 Y HN 0.440 nan 8.280 nan 0.000 0.468 20 H N 3.354 122.520 119.070 0.159 0.000 2.581 20 H HA 0.481 5.037 4.556 -0.000 0.000 0.308 20 H C -0.886 174.504 175.328 0.103 0.000 1.040 20 H CA -0.331 55.813 56.048 0.159 0.000 1.231 20 H CB 0.674 30.546 29.762 0.182 0.000 1.396 20 H HN 0.547 nan 8.280 nan 0.000 0.467 21 I N 3.932 124.656 120.570 0.255 0.000 2.441 21 I HA 0.343 4.513 4.170 0.000 0.000 0.295 21 I C -0.247 175.904 176.117 0.056 0.000 0.994 21 I CA -0.895 60.500 61.300 0.158 0.000 1.144 21 I CB 1.956 40.075 38.000 0.198 0.000 1.314 21 I HN 0.091 nan 8.210 nan 0.000 0.445 22 V N 5.165 125.120 119.914 0.068 0.000 2.808 22 V HA 0.528 4.649 4.120 0.000 0.000 0.308 22 V C -1.445 174.667 176.094 0.029 0.000 1.099 22 V CA -0.509 61.683 62.300 -0.181 0.000 0.920 22 V CB 1.892 33.526 31.823 -0.315 0.000 1.014 22 V HN 0.885 nan 8.190 nan 0.000 0.425 23 W N 3.746 124.958 121.300 -0.146 0.000 3.167 23 W HA 0.819 5.480 4.660 0.002 0.000 0.324 23 W C -1.279 175.240 176.519 -0.001 0.000 1.230 23 W CA -1.128 56.150 57.345 -0.111 0.000 1.184 23 W CB 0.641 29.961 29.460 -0.234 0.000 1.414 23 W HN 0.580 nan 8.180 nan 0.000 0.551 24 C N 3.329 122.861 119.300 0.386 0.000 2.562 24 C HA 0.775 5.235 4.460 0.000 0.000 0.332 24 C C -1.603 173.753 174.990 0.611 0.000 1.201 24 C CA -1.575 57.688 59.018 0.407 0.000 1.803 24 C CB 1.840 29.732 27.740 0.253 0.000 2.328 24 C HN 0.517 nan 8.230 nan 0.000 0.500 25 P HA 0.134 nan 4.420 nan 0.000 0.274 25 P C -0.890 176.486 177.300 0.126 0.000 1.260 25 P CA -0.251 63.029 63.100 0.301 0.000 0.793 25 P CB 0.608 32.308 31.700 -0.000 0.000 1.048 26 K N -0.100 120.266 120.400 -0.057 0.000 2.436 26 K HA -0.027 4.293 4.320 0.000 0.000 0.275 26 K C -0.031 176.489 176.600 -0.133 0.000 0.999 26 K CA 0.225 56.378 56.287 -0.223 0.000 0.980 26 K CB -0.661 31.555 32.500 -0.474 0.000 0.919 26 K HN 0.465 nan 8.250 nan 0.000 0.484 27 Y N 1.342 121.667 120.300 0.041 0.000 4.705 27 Y HA -0.379 4.172 4.550 0.000 0.000 0.226 27 Y C 0.443 176.365 175.900 0.036 0.000 1.039 27 Y CA 0.793 58.911 58.100 0.030 0.000 1.968 27 Y CB -1.530 36.938 38.460 0.014 0.000 1.614 27 Y HN 0.842 nan 8.280 nan 0.000 0.619 28 R N -1.584 119.009 120.500 0.156 0.000 3.758 28 R HA -0.231 4.110 4.340 0.000 0.000 0.299 28 R C 0.230 176.590 176.300 0.101 0.000 1.182 28 R CA 1.004 57.178 56.100 0.124 0.000 0.809 28 R CB -0.963 29.401 30.300 0.107 0.000 1.249 28 R HN 0.238 nan 8.270 nan 0.000 0.497 29 R N 2.525 123.091 120.500 0.110 0.000 2.458 29 R HA -0.009 4.331 4.340 0.000 0.000 0.303 29 R C 0.102 176.426 176.300 0.040 0.000 1.013 29 R CA 0.624 56.771 56.100 0.078 0.000 1.026 29 R CB 0.371 30.725 30.300 0.089 0.000 0.948 29 R HN 0.085 nan 8.270 nan 0.000 0.417 30 K N 4.254 124.668 120.400 0.022 0.000 2.989 30 K HA 0.009 4.329 4.320 0.000 0.000 0.264 30 K C 0.871 177.468 176.600 -0.006 0.000 1.228 30 K CA 0.188 56.474 56.287 -0.001 0.000 1.186 30 K CB -0.197 32.294 32.500 -0.016 0.000 1.409 30 K HN 0.516 nan 8.250 nan 0.000 0.271 31 V N -2.472 117.439 119.914 -0.006 0.000 3.608 31 V HA 0.074 4.195 4.120 0.000 0.000 0.269 31 V C 0.695 176.757 176.094 -0.054 0.000 1.245 31 V CA 0.140 62.431 62.300 -0.016 0.000 1.138 31 V CB -0.448 31.359 31.823 -0.026 0.000 0.841 31 V HN 0.361 nan 8.190 nan 0.000 0.451 32 L N 3.792 124.997 121.223 -0.029 0.000 2.391 32 L HA 0.464 4.804 4.340 0.000 0.000 0.249 32 L C -0.238 176.611 176.870 -0.035 0.000 1.308 32 L CA -0.118 54.711 54.840 -0.018 0.000 1.209 32 L CB -0.069 42.028 42.059 0.064 0.000 1.401 32 L HN 0.411 nan 8.230 nan 0.000 0.416 33 V N -2.484 117.389 119.914 -0.068 0.000 3.159 33 V HA 0.969 5.089 4.120 0.000 0.000 0.308 33 V C 0.643 176.691 176.094 -0.077 0.000 1.190 33 V CA -0.107 62.159 62.300 -0.057 0.000 1.037 33 V CB 1.178 32.974 31.823 -0.045 0.000 1.060 33 V HN 0.564 nan 8.190 nan 0.000 0.437 34 G N 1.605 110.379 108.800 -0.045 0.000 2.629 34 G HA2 -0.119 3.841 3.960 0.000 0.000 0.313 34 G HA3 -0.119 3.841 3.960 0.000 0.000 0.313 34 G C 1.167 176.050 174.900 -0.029 0.000 1.217 34 G CA 1.730 46.811 45.100 -0.031 0.000 0.994 34 G HN 2.317 nan 8.290 nan 0.000 0.549 35 A N -1.098 121.705 122.820 -0.028 0.000 1.968 35 A HA 0.336 4.656 4.320 0.000 0.000 0.217 35 A C 2.718 180.253 177.584 -0.083 0.000 1.169 35 A CA 2.905 54.969 52.037 0.045 0.000 0.638 35 A CB -0.431 18.706 19.000 0.228 0.000 0.812 35 A HN 1.354 nan 8.150 nan 0.000 0.446 36 V N 1.119 120.753 119.914 -0.467 0.000 2.270 36 V HA -0.301 3.819 4.120 0.000 0.000 0.245 36 V C 2.568 178.571 176.094 -0.151 0.000 1.043 36 V CA 2.350 64.270 62.300 -0.632 0.000 1.014 36 V CB -1.047 30.354 31.823 -0.703 0.000 0.645 36 V HN 0.922 nan 8.190 nan 0.000 0.447 37 E N 0.378 120.527 120.200 -0.084 0.000 2.150 37 E HA -0.274 4.077 4.350 0.000 0.000 0.193 37 E C 2.193 178.820 176.600 0.045 0.000 0.985 37 E CA 1.731 58.136 56.400 0.008 0.000 0.814 37 E CB -0.440 29.262 29.700 0.003 0.000 0.752 37 E HN 0.591 nan 8.360 nan 0.000 0.466 38 M N 0.347 119.972 119.600 0.042 0.000 2.099 38 M HA -0.095 4.385 4.480 0.000 0.000 0.262 38 M C 2.218 178.584 176.300 0.109 0.000 1.067 38 M CA 1.421 56.764 55.300 0.073 0.000 1.124 38 M CB 0.102 32.748 32.600 0.077 0.000 1.353 38 M HN 0.000 nan 8.290 nan 0.000 0.410 39 R N 0.298 120.890 120.500 0.153 0.000 2.092 39 R HA -0.102 4.238 4.340 0.000 0.000 0.231 39 R C 2.164 178.575 176.300 0.184 0.000 1.119 39 R CA 1.104 57.324 56.100 0.199 0.000 0.970 39 R CB -1.302 29.202 30.300 0.341 0.000 0.864 39 R HN 0.393 nan 8.270 nan 0.000 0.440 40 L N 1.866 123.197 121.223 0.179 0.000 1.989 40 L HA -0.199 4.141 4.340 0.000 0.000 0.211 40 L C 1.986 178.959 176.870 0.172 0.000 1.071 40 L CA 1.952 56.917 54.840 0.209 0.000 0.749 40 L CB -0.395 41.797 42.059 0.223 0.000 0.890 40 L HN 0.011 nan 8.230 nan 0.000 0.431 41 K N -0.679 119.798 120.400 0.129 0.000 2.147 41 K HA -0.185 4.135 4.320 0.000 0.000 0.205 41 K C 1.907 178.575 176.600 0.112 0.000 1.049 41 K CA 1.675 58.027 56.287 0.108 0.000 0.936 41 K CB -0.149 32.399 32.500 0.081 0.000 0.722 41 K HN 0.518 nan 8.250 nan 0.000 0.446 42 E N 0.853 121.121 120.200 0.113 0.000 2.017 42 E HA -0.176 4.174 4.350 0.000 0.000 0.193 42 E C 2.056 178.724 176.600 0.114 0.000 0.997 42 E CA 1.238 57.700 56.400 0.104 0.000 0.804 42 E CB -0.180 29.581 29.700 0.102 0.000 0.757 42 E HN 0.244 nan 8.360 nan 0.000 0.448 43 I N 1.196 121.845 120.570 0.133 0.000 2.208 43 I HA -0.291 3.879 4.170 0.000 0.000 0.245 43 I C 2.434 178.643 176.117 0.153 0.000 1.097 43 I CA 1.125 62.508 61.300 0.138 0.000 1.363 43 I CB -0.339 37.755 38.000 0.157 0.000 1.051 43 I HN 0.137 nan 8.210 nan 0.000 0.413 44 I N 0.070 120.745 120.570 0.175 0.000 2.315 44 I HA -0.258 3.912 4.170 0.000 0.000 0.248 44 I C 2.663 178.908 176.117 0.212 0.000 1.117 44 I CA 1.086 62.516 61.300 0.216 0.000 1.404 44 I CB -0.435 37.699 38.000 0.223 0.000 1.071 44 I HN 0.338 nan 8.210 nan 0.000 0.419 45 Q N 0.516 120.407 119.800 0.151 0.000 2.084 45 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 45 Q C 2.026 178.085 176.000 0.097 0.000 0.978 45 Q CA 1.557 57.428 55.803 0.112 0.000 0.844 45 Q CB -0.277 28.511 28.738 0.083 0.000 0.898 45 Q HN 0.573 nan 8.270 nan 0.000 0.426 46 E N 0.022 120.281 120.200 0.099 0.000 2.051 46 E HA -0.140 4.210 4.350 0.000 0.000 0.192 46 E C 2.054 178.710 176.600 0.093 0.000 0.991 46 E CA 1.138 57.587 56.400 0.082 0.000 0.799 46 E CB 0.204 29.952 29.700 0.080 0.000 0.748 46 E HN 0.080 nan 8.360 nan 0.000 0.449 47 V N 1.317 121.313 119.914 0.137 0.000 2.295 47 V HA -0.287 3.834 4.120 0.000 0.000 0.246 47 V C 2.491 178.687 176.094 0.170 0.000 1.049 47 V CA 1.869 64.273 62.300 0.173 0.000 1.024 47 V CB -0.793 31.174 31.823 0.239 0.000 0.648 47 V HN 0.464 nan 8.190 nan 0.000 0.447 48 A N -0.459 122.463 122.820 0.171 0.000 1.908 48 A HA -0.265 4.055 4.320 0.000 0.000 0.218 48 A C 2.295 179.855 177.584 -0.041 0.000 1.181 48 A CA 2.101 54.147 52.037 0.016 0.000 0.627 48 A CB -0.455 18.540 19.000 -0.008 0.000 0.818 48 A HN 0.547 nan 8.150 nan 0.000 0.445 49 K N -0.465 119.934 120.400 -0.001 0.000 2.057 49 K HA -0.148 4.173 4.320 0.000 0.000 0.207 49 K C 1.948 178.530 176.600 -0.030 0.000 1.049 49 K CA 1.583 57.858 56.287 -0.019 0.000 0.931 49 K CB -0.192 32.310 32.500 0.004 0.000 0.714 49 K HN 0.611 nan 8.250 nan 0.000 0.440 50 E N 0.442 120.640 120.200 -0.003 0.000 2.204 50 E HA -0.109 4.241 4.350 0.000 0.000 0.194 50 E C 1.187 177.756 176.600 -0.051 0.000 0.989 50 E CA 0.726 57.122 56.400 -0.007 0.000 0.824 50 E CB 0.135 29.854 29.700 0.031 0.000 0.756 50 E HN 0.260 nan 8.360 nan 0.000 0.477 51 L N 0.269 121.445 121.223 -0.079 0.000 2.872 51 L HA 0.278 4.619 4.340 0.000 0.000 0.245 51 L C -0.084 176.550 176.870 -0.393 0.000 1.211 51 L CA -0.205 54.495 54.840 -0.234 0.000 1.013 51 L CB 0.061 42.084 42.059 -0.061 0.000 1.326 51 L HN 0.008 nan 8.230 nan 0.000 0.525 52 R N -0.806 119.547 120.500 -0.245 0.000 3.627 52 R HA -0.149 4.191 4.340 0.000 0.000 0.281 52 R C -0.242 175.924 176.300 -0.224 0.000 1.140 52 R CA 0.154 56.127 56.100 -0.212 0.000 0.761 52 R CB -2.312 27.857 30.300 -0.219 0.000 1.181 52 R HN 0.125 nan 8.270 nan 0.000 0.472 53 V N 0.790 120.547 119.914 -0.263 0.000 2.509 53 V HA 0.164 4.285 4.120 0.000 0.000 0.284 53 V C 0.621 176.580 176.094 -0.224 0.000 1.047 53 V CA -0.460 61.642 62.300 -0.330 0.000 0.952 53 V CB 1.795 33.183 31.823 -0.726 0.000 0.988 53 V HN 0.073 nan 8.190 nan 0.000 0.469 54 E N 4.063 124.165 120.200 -0.164 0.000 2.046 54 E HA 0.319 4.669 4.350 0.000 0.000 0.279 54 E C -0.614 175.933 176.600 -0.087 0.000 0.989 54 E CA -0.362 55.979 56.400 -0.098 0.000 0.798 54 E CB 0.447 30.109 29.700 -0.063 0.000 1.086 54 E HN 0.396 nan 8.360 nan 0.000 0.399 55 I N 7.119 127.653 120.570 -0.059 0.000 2.363 55 I HA 0.045 4.215 4.170 0.000 0.000 0.292 55 I C 1.084 177.198 176.117 -0.005 0.000 1.075 55 I CA 0.351 61.645 61.300 -0.010 0.000 1.333 55 I CB 0.088 38.107 38.000 0.031 0.000 1.415 55 I HN 0.732 nan 8.210 nan 0.000 0.502 56 I N 4.415 124.981 120.570 -0.007 0.000 2.731 56 I HA 0.047 4.218 4.170 0.000 0.000 0.235 56 I C 1.076 177.196 176.117 0.005 0.000 1.064 56 I CA 0.444 61.736 61.300 -0.014 0.000 1.439 56 I CB 0.181 38.157 38.000 -0.039 0.000 1.255 56 I HN 0.532 nan 8.210 nan 0.000 0.446 57 E N 1.662 121.871 120.200 0.016 0.000 2.212 57 E HA 0.525 4.875 4.350 0.000 0.000 0.268 57 E C -0.976 175.660 176.600 0.060 0.000 0.902 57 E CA -0.560 55.861 56.400 0.035 0.000 0.779 57 E CB 2.080 31.805 29.700 0.042 0.000 1.172 57 E HN 0.167 nan 8.360 nan 0.000 0.409 58 M N 4.520 124.154 119.600 0.056 0.000 2.380 58 M HA 0.125 4.605 4.480 0.000 0.000 0.202 58 M C -2.179 174.152 176.300 0.052 0.000 0.975 58 M CA -0.255 55.082 55.300 0.063 0.000 0.971 58 M CB 1.120 33.758 32.600 0.063 0.000 2.685 58 M HN 0.554 nan 8.290 nan 0.000 0.431 59 Q N 2.167 122.005 119.800 0.063 0.000 2.345 59 Q HA 0.809 5.149 4.340 0.000 0.000 0.268 59 Q C -1.361 174.683 176.000 0.073 0.000 1.054 59 Q CA -0.832 55.005 55.803 0.057 0.000 0.835 59 Q CB 2.357 31.123 28.738 0.048 0.000 1.339 59 Q HN 0.509 nan 8.270 nan 0.000 0.447 60 T N 1.452 116.038 114.554 0.053 0.000 2.895 60 T HA 0.517 4.867 4.350 0.000 0.000 0.283 60 T C -1.008 173.713 174.700 0.035 0.000 1.014 60 T CA -0.698 61.432 62.100 0.049 0.000 1.037 60 T CB 1.123 70.010 68.868 0.033 0.000 1.006 60 T HN 0.538 nan 8.240 nan 0.000 0.468 61 D N 0.422 120.825 120.400 0.004 0.000 2.547 61 D HA 0.351 4.992 4.640 0.000 0.000 0.231 61 D C 0.955 177.168 176.300 -0.145 0.000 1.099 61 D CA -0.910 53.024 54.000 -0.111 0.000 0.901 61 D CB 1.718 42.343 40.800 -0.293 0.000 1.478 61 D HN 0.332 nan 8.370 nan 0.000 0.471 62 K N 0.261 120.578 120.400 -0.139 0.000 2.071 62 K HA -0.204 4.116 4.320 0.000 0.000 0.217 62 K C 0.764 177.313 176.600 -0.086 0.000 1.054 62 K CA 1.932 58.161 56.287 -0.097 0.000 0.937 62 K CB -0.033 32.416 32.500 -0.086 0.000 0.719 62 K HN 0.499 nan 8.250 nan 0.000 0.454 63 D N -0.798 119.507 120.400 -0.158 0.000 2.559 63 D HA 0.000 4.640 4.640 0.000 0.000 0.234 63 D C -0.161 176.161 176.300 0.036 0.000 1.226 63 D CA -0.314 53.654 54.000 -0.054 0.000 0.830 63 D CB -0.343 40.442 40.800 -0.025 0.000 1.028 63 D HN 0.556 nan 8.370 nan 0.000 0.492 64 H N -2.527 116.565 119.070 0.037 0.000 2.984 64 H HA 0.358 4.914 4.556 -0.000 0.000 0.298 64 H C -1.886 173.376 175.328 -0.111 0.000 1.378 64 H CA -1.070 54.964 56.048 -0.023 0.000 1.241 64 H CB 0.593 30.318 29.762 -0.062 0.000 1.894 64 H HN 0.005 nan 8.280 nan 0.000 0.511 65 I N 0.998 121.515 120.570 -0.089 0.000 2.693 65 I HA 0.414 4.584 4.170 0.000 0.000 0.303 65 I C -1.266 174.649 176.117 -0.336 0.000 1.025 65 I CA -0.839 60.320 61.300 -0.236 0.000 1.086 65 I CB 2.220 39.883 38.000 -0.561 0.000 1.268 65 I HN 0.756 nan 8.210 nan 0.000 0.440 66 H N 6.157 125.115 119.070 -0.185 0.000 2.727 66 H HA 0.597 5.154 4.556 0.002 0.000 0.330 66 H C -1.192 174.096 175.328 -0.067 0.000 0.986 66 H CA -0.483 55.492 56.048 -0.121 0.000 1.251 66 H CB 1.480 31.218 29.762 -0.041 0.000 1.493 66 H HN 0.390 nan 8.280 nan 0.000 0.515 67 I N 4.475 125.121 120.570 0.126 0.000 2.608 67 I HA 0.207 4.377 4.170 0.000 0.000 0.295 67 I C -1.289 174.953 176.117 0.208 0.000 1.049 67 I CA -1.078 60.304 61.300 0.138 0.000 1.063 67 I CB 2.297 40.360 38.000 0.106 0.000 1.248 67 I HN 0.320 nan 8.210 nan 0.000 0.424 68 L N 6.185 127.480 121.223 0.120 0.000 2.372 68 L HA 0.852 5.192 4.340 0.000 0.000 0.273 68 L C -0.699 176.172 176.870 0.001 0.000 0.989 68 L CA -0.063 54.756 54.840 -0.035 0.000 0.841 68 L CB 1.091 43.065 42.059 -0.141 0.000 1.225 68 L HN 0.704 nan 8.230 nan 0.000 0.414 69 A N 3.534 126.380 122.820 0.043 0.000 2.469 69 A HA 0.637 4.957 4.320 0.000 0.000 0.299 69 A C -1.487 176.120 177.584 0.038 0.000 1.098 69 A CA -0.663 51.395 52.037 0.035 0.000 0.737 69 A CB 1.331 20.359 19.000 0.047 0.000 1.312 69 A HN 0.653 nan 8.150 nan 0.000 0.414 70 D N 1.416 121.812 120.400 -0.006 0.000 2.303 70 D HA 0.573 5.213 4.640 0.000 0.000 0.236 70 D C -1.122 175.218 176.300 0.067 0.000 1.068 70 D CA 0.057 54.068 54.000 0.018 0.000 0.830 70 D CB 0.688 41.476 40.800 -0.021 0.000 1.109 70 D HN 0.409 nan 8.370 nan 0.000 0.496 71 I N 2.378 123.055 120.570 0.178 0.000 2.533 71 I HA 0.091 4.261 4.170 0.000 0.000 0.290 71 I C -0.227 175.963 176.117 0.122 0.000 1.056 71 I CA -1.071 60.327 61.300 0.164 0.000 1.057 71 I CB 2.155 40.286 38.000 0.219 0.000 1.240 71 I HN 0.281 nan 8.210 nan 0.000 0.423 72 D N 8.922 129.312 120.400 -0.016 0.000 2.451 72 D HA 0.025 4.665 4.640 0.000 0.000 0.254 72 D C -1.277 174.879 176.300 -0.240 0.000 1.204 72 D CA -1.514 52.223 54.000 -0.438 0.000 0.896 72 D CB 1.083 41.722 40.800 -0.269 0.000 1.136 72 D HN 0.258 nan 8.370 nan 0.000 0.499 73 P HA -0.147 nan 4.420 nan 0.000 0.220 73 P C 0.834 178.085 177.300 -0.082 0.000 1.144 73 P CA 0.760 63.791 63.100 -0.115 0.000 0.800 73 P CB 0.286 31.919 31.700 -0.112 0.000 0.772 74 S N -1.609 114.025 115.700 -0.111 0.000 2.496 74 S HA 0.001 4.471 4.470 0.000 0.000 0.224 74 S C 1.406 176.029 174.600 0.039 0.000 0.996 74 S CA 0.177 58.358 58.200 -0.032 0.000 0.927 74 S CB -0.742 62.446 63.200 -0.021 0.000 0.774 74 S HN 0.088 nan 8.310 nan 0.000 0.524 75 F N 2.046 121.933 119.950 -0.104 0.000 2.147 75 F HA 0.399 4.926 4.527 0.001 0.000 0.291 75 F C 1.135 176.902 175.800 -0.056 0.000 1.093 75 F CA 1.130 59.090 58.000 -0.068 0.000 1.263 75 F CB -0.380 38.582 39.000 -0.063 0.000 1.036 75 F HN 0.239 nan 8.300 nan 0.000 0.481 76 G N -0.028 108.695 108.800 -0.129 0.000 3.233 76 G HA2 -0.070 3.890 3.960 0.000 0.000 0.686 76 G HA3 -0.070 3.890 3.960 0.000 0.000 0.686 76 G C 0.122 174.905 174.900 -0.195 0.000 1.153 76 G CA -0.516 44.447 45.100 -0.228 0.000 0.853 76 G HN 0.328 nan 8.290 nan 0.000 0.582 77 V N 3.553 123.332 119.914 -0.225 0.000 2.295 77 V HA -0.203 3.917 4.120 0.000 0.000 0.246 77 V C 3.035 179.041 176.094 -0.147 0.000 1.049 77 V CA 2.300 64.455 62.300 -0.242 0.000 1.024 77 V CB -0.591 30.881 31.823 -0.585 0.000 0.648 77 V HN 0.772 nan 8.190 nan 0.000 0.447 78 M N -0.003 119.476 119.600 -0.202 0.000 2.202 78 M HA -0.174 4.306 4.480 0.000 0.000 0.262 78 M C 2.127 178.312 176.300 -0.192 0.000 1.063 78 M CA 1.604 56.788 55.300 -0.193 0.000 1.097 78 M CB -1.259 31.232 32.600 -0.182 0.000 1.382 78 M HN 0.362 nan 8.290 nan 0.000 0.413 79 K N -0.536 119.727 120.400 -0.230 0.000 2.025 79 K HA -0.176 4.145 4.320 0.000 0.000 0.207 79 K C 1.942 178.521 176.600 -0.036 0.000 1.049 79 K CA 1.165 57.298 56.287 -0.256 0.000 0.933 79 K CB -0.219 31.884 32.500 -0.662 0.000 0.714 79 K HN 0.151 nan 8.250 nan 0.000 0.438 80 F N 1.818 121.733 119.950 -0.058 0.000 2.075 80 F HA -0.154 4.373 4.527 0.000 0.000 0.297 80 F C 1.683 177.465 175.800 -0.030 0.000 1.113 80 F CA 1.352 59.399 58.000 0.078 0.000 1.218 80 F CB -0.552 38.525 39.000 0.127 0.000 0.984 80 F HN -0.036 nan 8.300 nan 0.000 0.472 81 I N 0.590 120.920 120.570 -0.400 0.000 2.194 81 I HA -0.376 3.794 4.170 0.000 0.000 0.246 81 I C 2.594 178.377 176.117 -0.556 0.000 1.093 81 I CA 2.027 62.965 61.300 -0.603 0.000 1.355 81 I CB -0.662 37.090 38.000 -0.412 0.000 1.046 81 I HN 0.173 nan 8.210 nan 0.000 0.413 82 K N 0.705 120.900 120.400 -0.343 0.000 2.032 82 K HA -0.195 4.125 4.320 0.000 0.000 0.209 82 K C 2.010 178.475 176.600 -0.224 0.000 1.048 82 K CA 2.195 58.320 56.287 -0.270 0.000 0.927 82 K CB -0.154 32.239 32.500 -0.179 0.000 0.712 82 K HN 0.238 nan 8.250 nan 0.000 0.441 83 T N 0.680 115.145 114.554 -0.148 0.000 2.777 83 T HA -0.050 4.300 4.350 0.000 0.000 0.266 83 T C 1.876 176.507 174.700 -0.115 0.000 1.040 83 T CA 1.080 63.143 62.100 -0.062 0.000 1.141 83 T CB -0.357 68.553 68.868 0.070 0.000 0.868 83 T HN 0.431 nan 8.240 nan 0.000 0.444 84 A N 2.247 124.910 122.820 -0.262 0.000 1.834 84 A HA -0.178 4.142 4.320 0.000 0.000 0.216 84 A C 2.265 179.655 177.584 -0.323 0.000 1.203 84 A CA 1.874 53.746 52.037 -0.274 0.000 0.621 84 A CB -0.650 18.049 19.000 -0.502 0.000 0.841 84 A HN 0.441 nan 8.150 nan 0.000 0.446 85 K N -0.964 118.982 120.400 -0.756 0.000 2.020 85 K HA -0.143 4.177 4.320 0.000 0.000 0.212 85 K C 2.156 178.651 176.600 -0.174 0.000 1.050 85 K CA 1.392 57.164 56.287 -0.858 0.000 0.929 85 K CB -0.648 31.144 32.500 -1.180 0.000 0.714 85 K HN 0.500 nan 8.250 nan 0.000 0.443 86 G N 1.112 109.816 108.800 -0.160 0.000 2.446 86 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 86 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 86 G C 1.514 176.441 174.900 0.045 0.000 1.168 86 G CA 0.931 46.017 45.100 -0.025 0.000 0.771 86 G HN 0.243 nan 8.290 nan 0.000 0.551 87 R N 0.646 121.169 120.500 0.038 0.000 2.062 87 R HA -0.079 4.261 4.340 0.000 0.000 0.229 87 R C 3.067 179.447 176.300 0.134 0.000 1.128 87 R CA 1.785 57.929 56.100 0.074 0.000 0.960 87 R CB -0.332 30.009 30.300 0.069 0.000 0.855 87 R HN 0.483 nan 8.270 nan 0.000 0.432 88 S N 0.507 116.328 115.700 0.202 0.000 2.359 88 S HA -0.224 4.246 4.470 0.000 0.000 0.223 88 S C 2.145 176.928 174.600 0.305 0.000 1.039 88 S CA 1.771 60.163 58.200 0.319 0.000 1.042 88 S CB -0.805 62.701 63.200 0.511 0.000 0.915 88 S HN 0.542 nan 8.310 nan 0.000 0.439 89 S N 2.765 118.686 115.700 0.368 0.000 2.359 89 S HA -0.178 4.293 4.470 0.000 0.000 0.223 89 S C 2.079 176.708 174.600 0.048 0.000 1.039 89 S CA 1.098 59.372 58.200 0.122 0.000 1.042 89 S CB -0.779 62.490 63.200 0.115 0.000 0.915 89 S HN 0.436 nan 8.310 nan 0.000 0.439 90 R N 1.500 122.039 120.500 0.066 0.000 2.070 90 R HA 0.039 4.379 4.340 0.000 0.000 0.232 90 R C 2.359 178.680 176.300 0.034 0.000 1.138 90 R CA 1.894 58.014 56.100 0.034 0.000 0.936 90 R CB -0.990 29.330 30.300 0.033 0.000 0.839 90 R HN 0.586 nan 8.270 nan 0.000 0.429 91 I N 1.079 121.684 120.570 0.059 0.000 2.099 91 I HA -0.344 3.826 4.170 0.000 0.000 0.239 91 I C 2.527 178.674 176.117 0.050 0.000 1.066 91 I CA 1.263 62.594 61.300 0.052 0.000 1.324 91 I CB -0.406 37.640 38.000 0.076 0.000 1.037 91 I HN 0.168 nan 8.210 nan 0.000 0.401 92 L N 0.239 121.526 121.223 0.107 0.000 1.990 92 L HA -0.255 4.085 4.340 0.000 0.000 0.213 92 L C 2.632 179.555 176.870 0.088 0.000 1.072 92 L CA 1.617 56.561 54.840 0.173 0.000 0.755 92 L CB -0.667 41.508 42.059 0.193 0.000 0.889 92 L HN 0.197 nan 8.230 nan 0.000 0.432 93 R N -0.444 120.064 120.500 0.013 0.000 2.355 93 R HA -0.164 4.176 4.340 0.000 0.000 0.219 93 R C 2.105 178.383 176.300 -0.037 0.000 1.107 93 R CA 0.800 56.882 56.100 -0.030 0.000 1.021 93 R CB -0.103 30.166 30.300 -0.051 0.000 0.852 93 R HN 0.563 nan 8.270 nan 0.000 0.475 94 Q N -0.955 118.819 119.800 -0.044 0.000 2.373 94 Q HA -0.039 4.301 4.340 0.000 0.000 0.210 94 Q C 1.174 177.099 176.000 -0.124 0.000 0.913 94 Q CA 0.662 56.427 55.803 -0.064 0.000 0.911 94 Q CB 0.507 29.216 28.738 -0.048 0.000 1.040 94 Q HN 0.184 nan 8.270 nan 0.000 0.521 95 E N 0.111 120.179 120.200 -0.220 0.000 2.079 95 E HA 0.036 4.386 4.350 0.000 0.000 0.191 95 E C -0.385 175.900 176.600 -0.524 0.000 0.961 95 E CA 0.619 56.739 56.400 -0.466 0.000 0.823 95 E CB 0.299 29.519 29.700 -0.800 0.000 0.789 95 E HN 0.097 nan 8.360 nan 0.000 0.459 96 F N 2.064 121.982 119.950 -0.053 0.000 2.351 96 F HA 0.241 4.768 4.527 0.000 0.000 0.362 96 F C 1.491 177.191 175.800 -0.167 0.000 1.131 96 F CA -0.501 57.444 58.000 -0.093 0.000 1.187 96 F CB 0.180 39.058 39.000 -0.203 0.000 1.434 96 F HN 0.012 nan 8.300 nan 0.000 0.553 97 N N 2.752 121.500 118.700 0.081 0.000 2.137 97 N HA -0.278 4.462 4.740 0.000 0.000 0.190 97 N C 2.127 177.674 175.510 0.062 0.000 1.017 97 N CA 1.787 54.870 53.050 0.056 0.000 0.859 97 N CB -0.158 38.373 38.487 0.073 0.000 1.002 97 N HN 0.727 nan 8.380 nan 0.000 0.428 98 H N 0.385 119.498 119.070 0.071 0.000 2.457 98 H HA -0.073 4.483 4.556 0.000 0.000 0.297 98 H C 2.301 177.647 175.328 0.029 0.000 1.092 98 H CA 0.620 56.694 56.048 0.043 0.000 1.309 98 H CB -0.821 28.965 29.762 0.039 0.000 1.382 98 H HN 0.271 nan 8.280 nan 0.000 0.535 99 L N 0.454 121.472 121.223 -0.342 0.000 2.191 99 L HA -0.119 4.221 4.340 0.000 0.000 0.212 99 L C 2.928 179.730 176.870 -0.114 0.000 1.103 99 L CA 1.491 56.186 54.840 -0.243 0.000 0.769 99 L CB -0.283 41.611 42.059 -0.276 0.000 0.908 99 L HN 0.257 nan 8.230 nan 0.000 0.438 100 K N -0.181 120.177 120.400 -0.070 0.000 2.128 100 K HA -0.099 4.222 4.320 0.000 0.000 0.202 100 K C 2.132 178.728 176.600 -0.006 0.000 1.050 100 K CA 1.548 57.812 56.287 -0.038 0.000 0.966 100 K CB 0.115 32.599 32.500 -0.027 0.000 0.759 100 K HN 0.329 nan 8.250 nan 0.000 0.454 101 T N -1.231 113.333 114.554 0.017 0.000 2.896 101 T HA -0.017 4.333 4.350 0.000 0.000 0.263 101 T C 1.901 176.627 174.700 0.044 0.000 1.050 101 T CA 0.853 62.973 62.100 0.033 0.000 1.140 101 T CB 0.014 68.910 68.868 0.047 0.000 0.877 101 T HN 0.137 nan 8.240 nan 0.000 0.457 102 K N 0.115 120.549 120.400 0.057 0.000 2.314 102 K HA 0.295 4.616 4.320 0.000 0.000 0.198 102 K C -0.015 176.638 176.600 0.090 0.000 1.045 102 K CA 0.243 56.572 56.287 0.070 0.000 0.988 102 K CB 0.077 32.633 32.500 0.092 0.000 0.783 102 K HN 0.384 nan 8.250 nan 0.000 0.484 103 L N 0.525 121.783 121.223 0.058 0.000 2.422 103 L HA 0.328 4.668 4.340 0.000 0.000 0.264 103 L C -1.936 174.940 176.870 0.010 0.000 0.984 103 L CA -1.884 52.994 54.840 0.063 0.000 0.819 103 L CB 2.196 44.247 42.059 -0.015 0.000 1.330 103 L HN -0.137 nan 8.230 nan 0.000 0.410 104 P HA -0.030 nan 4.420 nan 0.000 0.220 104 P C 0.189 177.455 177.300 -0.056 0.000 1.152 104 P CA 0.929 64.022 63.100 -0.012 0.000 0.812 104 P CB 0.305 32.008 31.700 0.005 0.000 0.792 105 T N -4.379 110.113 114.554 -0.104 0.000 2.868 105 T HA 0.355 4.705 4.350 0.000 0.000 0.306 105 T C 0.533 175.103 174.700 -0.218 0.000 1.224 105 T CA -0.807 61.215 62.100 -0.129 0.000 1.012 105 T CB 1.429 70.237 68.868 -0.099 0.000 1.221 105 T HN -0.159 nan 8.240 nan 0.000 0.499 106 L N -0.728 120.299 121.223 -0.326 0.000 2.131 106 L HA 0.330 4.670 4.340 0.000 0.000 0.206 106 L C -0.181 176.274 176.870 -0.693 0.000 1.087 106 L CA 0.711 55.160 54.840 -0.651 0.000 0.767 106 L CB 0.091 41.548 42.059 -1.004 0.000 0.917 106 L HN 0.663 nan 8.230 nan 0.000 0.441 107 W N -1.143 120.123 121.300 -0.058 0.000 2.894 107 W HA 0.425 5.086 4.660 0.000 0.000 0.345 107 W C 0.261 176.717 176.519 -0.105 0.000 1.152 107 W CA -0.657 56.652 57.345 -0.060 0.000 1.089 107 W CB 0.504 29.896 29.460 -0.114 0.000 1.454 107 W HN -0.217 nan 8.180 nan 0.000 0.589 108 T N -1.354 113.314 114.554 0.191 0.000 2.923 108 T HA 0.212 4.563 4.350 0.000 0.000 0.281 108 T C 0.392 175.101 174.700 0.015 0.000 0.995 108 T CA -0.857 61.274 62.100 0.051 0.000 0.985 108 T CB 0.880 69.776 68.868 0.047 0.000 1.114 108 T HN 0.480 nan 8.240 nan 0.000 0.548 109 N N 0.126 118.817 118.700 -0.015 0.000 2.410 109 N HA 0.124 4.864 4.740 0.000 0.000 0.231 109 N C -0.326 175.161 175.510 -0.038 0.000 1.172 109 N CA -0.442 52.582 53.050 -0.043 0.000 0.849 109 N CB 0.014 38.477 38.487 -0.039 0.000 1.116 109 N HN 0.472 nan 8.380 nan 0.000 0.485 110 S N 0.003 115.693 115.700 -0.016 0.000 2.548 110 S HA 0.781 5.251 4.470 0.000 0.000 0.286 110 S C -0.813 173.807 174.600 0.033 0.000 1.098 110 S CA -0.535 57.672 58.200 0.011 0.000 0.930 110 S CB 1.011 64.236 63.200 0.042 0.000 1.070 110 S HN 0.532 nan 8.310 nan 0.000 0.480 111 C N 2.223 121.556 119.300 0.055 0.000 3.285 111 C HA 0.824 5.285 4.460 0.000 0.000 0.325 111 C C -1.452 173.636 174.990 0.163 0.000 1.304 111 C CA -1.148 57.942 59.018 0.120 0.000 1.319 111 C CB 0.249 28.022 27.740 0.056 0.000 1.640 111 C HN 0.856 nan 8.230 nan 0.000 0.477 112 F N 2.981 122.946 119.950 0.025 0.000 2.411 112 F HA 0.847 5.374 4.527 -0.000 0.000 0.352 112 F C -0.787 175.036 175.800 0.038 0.000 1.123 112 F CA -1.510 56.496 58.000 0.010 0.000 1.044 112 F CB 0.771 39.751 39.000 -0.034 0.000 1.135 112 F HN 0.580 nan 8.300 nan 0.000 0.461 113 I N 5.252 125.489 120.570 -0.556 0.000 2.418 113 I HA 0.292 4.462 4.170 0.000 0.000 0.287 113 I C -0.637 175.134 176.117 -0.576 0.000 1.008 113 I CA -0.425 60.610 61.300 -0.442 0.000 1.104 113 I CB 1.268 39.150 38.000 -0.196 0.000 1.264 113 I HN 0.582 nan 8.210 nan 0.000 0.438 114 S N 4.427 119.870 115.700 -0.428 0.000 2.647 114 S HA 0.552 5.023 4.470 0.000 0.000 0.300 114 S C -0.165 174.453 174.600 0.031 0.000 1.129 114 S CA -0.433 57.633 58.200 -0.222 0.000 1.029 114 S CB 1.036 64.099 63.200 -0.229 0.000 1.007 114 S HN 0.687 nan 8.310 nan 0.000 0.484 115 T N 1.576 116.150 114.554 0.033 0.000 2.884 115 T HA 0.570 4.920 4.350 0.000 0.000 0.298 115 T C -0.085 174.585 174.700 -0.049 0.000 0.998 115 T CA -0.601 61.470 62.100 -0.048 0.000 1.124 115 T CB 1.199 70.029 68.868 -0.063 0.000 0.931 115 T HN 0.470 nan 8.240 nan 0.000 0.531 116 V N 2.001 121.839 119.914 -0.127 0.000 2.656 116 V HA 0.891 5.011 4.120 0.000 0.000 0.307 116 V C -0.008 176.012 176.094 -0.123 0.000 1.051 116 V CA 0.516 62.777 62.300 -0.065 0.000 0.893 116 V CB 1.381 33.198 31.823 -0.009 0.000 0.999 116 V HN 1.566 nan 8.190 nan 0.000 0.426 117 G N 3.440 112.194 108.800 -0.075 0.000 2.343 117 G HA2 0.492 4.453 3.960 0.000 0.000 0.298 117 G HA3 0.492 4.453 3.960 0.000 0.000 0.298 117 G C -0.588 174.282 174.900 -0.050 0.000 1.644 117 G CA -0.163 44.883 45.100 -0.089 0.000 0.958 117 G HN 1.279 nan 8.290 nan 0.000 0.702 118 G N -0.500 108.277 108.800 -0.038 0.000 2.400 118 G HA2 0.784 4.744 3.960 0.000 0.000 0.333 118 G HA3 0.784 4.744 3.960 0.000 0.000 0.333 118 G C 0.600 175.499 174.900 -0.001 0.000 1.143 118 G CA 0.487 45.579 45.100 -0.013 0.000 0.914 118 G HN 1.994 nan 8.290 nan 0.000 0.480 119 A N 3.128 125.953 122.820 0.008 0.000 2.532 119 A HA 0.313 4.634 4.320 0.000 0.000 0.269 119 A C -1.211 176.394 177.584 0.035 0.000 1.079 119 A CA -0.415 51.634 52.037 0.020 0.000 0.800 119 A CB -0.329 18.681 19.000 0.016 0.000 1.000 119 A HN 0.490 nan 8.150 nan 0.000 0.522 120 P HA 0.246 nan 4.420 nan 0.000 0.219 120 P C -0.276 177.064 177.300 0.066 0.000 1.832 120 P CA -0.410 62.748 63.100 0.097 0.000 1.014 120 P CB 0.128 31.960 31.700 0.220 0.000 1.939 121 L N 2.609 123.856 121.223 0.039 0.000 2.479 121 L HA 0.022 4.362 4.340 0.000 0.000 0.270 121 L C 0.954 177.835 176.870 0.018 0.000 1.236 121 L CA 1.106 55.961 54.840 0.024 0.000 0.823 121 L CB -0.663 41.407 42.059 0.019 0.000 1.098 121 L HN 0.388 nan 8.230 nan 0.000 0.500 122 N N -0.349 118.355 118.700 0.007 0.000 2.936 122 N HA -0.220 4.520 4.740 0.000 0.000 0.236 122 N C 0.407 175.902 175.510 -0.025 0.000 0.930 122 N CA 0.827 53.875 53.050 -0.004 0.000 0.966 122 N CB -1.169 37.318 38.487 -0.000 0.000 1.090 122 N HN 0.352 nan 8.380 nan 0.000 0.592 123 V N -0.868 119.022 119.914 -0.040 0.000 3.570 123 V HA 0.146 4.266 4.120 0.000 0.000 0.257 123 V C 1.793 177.817 176.094 -0.116 0.000 1.272 123 V CA 0.643 62.864 62.300 -0.132 0.000 1.079 123 V CB 0.836 32.530 31.823 -0.216 0.000 0.829 123 V HN 0.148 nan 8.190 nan 0.000 0.454 124 V N 0.440 120.333 119.914 -0.035 0.000 2.379 124 V HA -0.168 3.952 4.120 0.000 0.000 0.245 124 V C 2.413 178.552 176.094 0.075 0.000 1.044 124 V CA 1.853 64.167 62.300 0.024 0.000 1.036 124 V CB -0.608 31.231 31.823 0.026 0.000 0.664 124 V HN 0.497 nan 8.190 nan 0.000 0.453 125 K N 0.685 121.102 120.400 0.029 0.000 2.057 125 K HA -0.226 4.095 4.320 0.000 0.000 0.206 125 K C 2.265 178.865 176.600 0.001 0.000 1.050 125 K CA 1.743 58.041 56.287 0.018 0.000 0.935 125 K CB -0.262 32.240 32.500 0.002 0.000 0.715 125 K HN 0.724 nan 8.250 nan 0.000 0.439 126 Q N 0.112 119.905 119.800 -0.012 0.000 2.167 126 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 126 Q C 2.049 178.029 176.000 -0.034 0.000 0.970 126 Q CA 1.311 57.093 55.803 -0.035 0.000 0.855 126 Q CB -0.552 28.155 28.738 -0.052 0.000 0.911 126 Q HN 0.398 nan 8.270 nan 0.000 0.438 127 Y N 1.933 122.168 120.300 -0.108 0.000 2.133 127 Y HA -0.161 4.389 4.550 0.000 0.000 0.287 127 Y C 1.958 177.821 175.900 -0.061 0.000 1.134 127 Y CA 1.542 59.583 58.100 -0.097 0.000 1.133 127 Y CB -0.265 38.131 38.460 -0.106 0.000 0.987 127 Y HN 0.033 nan 8.280 nan 0.000 0.502 128 I N 0.590 121.070 120.570 -0.149 0.000 2.118 128 I HA -0.346 3.824 4.170 0.000 0.000 0.241 128 I C 2.266 178.259 176.117 -0.207 0.000 1.070 128 I CA 2.111 63.293 61.300 -0.198 0.000 1.327 128 I CB -0.575 37.416 38.000 -0.016 0.000 1.034 128 I HN 0.326 nan 8.210 nan 0.000 0.405 129 E N 0.339 120.461 120.200 -0.131 0.000 2.268 129 E HA -0.211 4.139 4.350 0.000 0.000 0.195 129 E C 1.517 178.036 176.600 -0.134 0.000 0.995 129 E CA 0.807 57.142 56.400 -0.108 0.000 0.836 129 E CB -0.301 29.358 29.700 -0.069 0.000 0.763 129 E HN 0.484 nan 8.360 nan 0.000 0.491 130 N N 0.088 118.677 118.700 -0.185 0.000 2.521 130 N HA -0.068 4.672 4.740 0.000 0.000 0.188 130 N C 0.346 175.725 175.510 -0.218 0.000 1.146 130 N CA 0.050 52.993 53.050 -0.178 0.000 0.893 130 N CB 0.395 38.781 38.487 -0.167 0.000 0.975 130 N HN -0.003 nan 8.380 nan 0.000 0.451 131 Q N 0.000 119.639 119.800 -0.269 0.000 2.315 131 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 131 Q CA 0.000 55.660 55.803 -0.238 0.000 1.022 131 Q CB 0.000 28.563 28.738 -0.291 0.000 1.108 131 Q HN 0.000 nan 8.270 nan 0.000 0.481