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 2d1p_1_G DATA FIRST_RESID -1 DATA SEQUENCE GSMRFAIVVT GPAYGTQQAS SAFQFAQALI ADGHELSSVF FYREGVYNAN DATA SEQUENCE QLTSPASDEF DLVRAWQQLN AQHGVALNIC VAAALRRGVV DETEAGRLGL DATA SEQUENCE ASSNLQQGFT LSGLGALAEA SLTCDRVVQF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.960 174.900 0.100 0.000 0.946 -1 G CA 0.000 45.130 45.100 0.050 0.000 0.502 0 S N 0.934 116.661 115.700 0.045 0.000 2.565 0 S HA 0.799 5.270 4.470 0.000 0.000 0.274 0 S C 0.236 175.011 174.600 0.291 0.000 1.309 0 S CA -0.282 57.978 58.200 0.099 0.000 1.043 0 S CB 1.398 64.547 63.200 -0.085 0.000 0.939 0 S HN 0.248 nan 8.310 nan 0.000 0.504 1 M N 1.635 121.577 119.600 0.570 0.000 2.821 1 M HA 0.494 4.974 4.480 0.000 0.000 0.304 1 M C -0.056 176.392 176.300 0.246 0.000 1.233 1 M CA -0.832 54.615 55.300 0.245 0.000 0.851 1 M CB 1.623 34.239 32.600 0.026 0.000 1.723 1 M HN 0.571 nan 8.290 nan 0.000 0.493 2 R N 0.597 121.128 120.500 0.053 0.000 2.229 2 R HA 0.547 4.887 4.340 0.000 0.000 0.328 2 R C -1.558 174.724 176.300 -0.031 0.000 1.009 2 R CA -0.095 56.053 56.100 0.080 0.000 0.864 2 R CB 0.630 30.949 30.300 0.032 0.000 1.085 2 R HN 0.399 nan 8.270 nan 0.000 0.453 3 F N 0.847 120.828 119.950 0.052 0.000 2.470 3 F HA 0.630 5.157 4.527 0.000 0.000 0.329 3 F C 0.278 176.122 175.800 0.074 0.000 1.072 3 F CA -0.700 57.339 58.000 0.064 0.000 0.989 3 F CB 2.011 41.062 39.000 0.085 0.000 1.193 3 F HN 0.450 nan 8.300 nan 0.000 0.481 4 A N 3.294 126.277 122.820 0.273 0.000 2.398 4 A HA 0.793 5.114 4.320 0.000 0.000 0.301 4 A C -1.196 176.524 177.584 0.228 0.000 1.041 4 A CA -0.494 51.655 52.037 0.188 0.000 0.711 4 A CB 0.822 19.878 19.000 0.094 0.000 1.240 4 A HN 0.681 nan 8.150 nan 0.000 0.420 5 I N 2.155 122.842 120.570 0.196 0.000 2.441 5 I HA 0.474 4.644 4.170 0.000 0.000 0.295 5 I C -0.716 175.451 176.117 0.083 0.000 0.994 5 I CA -1.025 60.395 61.300 0.199 0.000 1.144 5 I CB 2.138 40.269 38.000 0.219 0.000 1.314 5 I HN 0.322 nan 8.210 nan 0.000 0.445 6 V N 6.784 126.772 119.914 0.123 0.000 2.384 6 V HA 0.369 4.490 4.120 0.000 0.000 0.287 6 V C -0.166 175.975 176.094 0.077 0.000 1.020 6 V CA -0.668 61.685 62.300 0.089 0.000 0.850 6 V CB 1.887 33.786 31.823 0.126 0.000 0.987 6 V HN 0.377 nan 8.190 nan 0.000 0.436 7 V N 4.454 124.310 119.914 -0.097 0.000 2.384 7 V HA 0.401 4.521 4.120 0.000 0.000 0.287 7 V C 0.900 177.052 176.094 0.098 0.000 1.020 7 V CA 0.096 62.377 62.300 -0.032 0.000 0.850 7 V CB 1.710 33.348 31.823 -0.308 0.000 0.987 7 V HN 1.032 nan 8.190 nan 0.000 0.436 8 T N 0.277 114.923 114.554 0.154 0.000 3.084 8 T HA 0.358 4.708 4.350 0.000 0.000 0.270 8 T C 0.571 175.348 174.700 0.129 0.000 1.008 8 T CA 0.313 62.491 62.100 0.130 0.000 0.900 8 T CB 0.433 69.360 68.868 0.098 0.000 1.084 8 T HN 0.763 nan 8.240 nan 0.000 0.538 9 G N 2.349 111.258 108.800 0.180 0.000 2.454 9 G HA2 0.708 4.668 3.960 0.000 0.000 0.329 9 G HA3 0.708 4.668 3.960 0.000 0.000 0.329 9 G C -3.050 171.994 174.900 0.240 0.000 1.177 9 G CA -2.076 43.135 45.100 0.185 0.000 0.951 9 G HN 0.046 nan 8.290 nan 0.000 0.485 10 P HA 0.199 nan 4.420 nan 0.000 0.274 10 P C 0.814 178.270 177.300 0.261 0.000 1.256 10 P CA 0.181 63.456 63.100 0.292 0.000 0.795 10 P CB 1.549 33.396 31.700 0.244 0.000 1.038 11 A N 0.889 123.870 122.820 0.268 0.000 1.898 11 A HA -0.119 4.201 4.320 0.000 0.000 0.216 11 A C 0.745 178.477 177.584 0.246 0.000 1.181 11 A CA 1.533 53.736 52.037 0.275 0.000 0.620 11 A CB -1.051 18.082 19.000 0.222 0.000 0.819 11 A HN 0.656 nan 8.150 nan 0.000 0.442 12 Y N -2.062 118.286 120.300 0.080 0.000 2.406 12 Y HA 0.501 5.051 4.550 0.000 0.000 0.340 12 Y C 0.684 176.601 175.900 0.028 0.000 0.975 12 Y CA -0.149 57.979 58.100 0.047 0.000 1.056 12 Y CB 1.655 40.120 38.460 0.008 0.000 1.210 12 Y HN 0.352 nan 8.280 nan 0.000 0.448 13 G N 2.782 111.182 108.800 -0.667 0.000 3.876 13 G HA2 -0.004 3.957 3.960 0.000 0.000 0.203 13 G HA3 -0.004 3.957 3.960 0.000 0.000 0.203 13 G C -0.053 174.691 174.900 -0.259 0.000 1.162 13 G CA 0.092 44.961 45.100 -0.386 0.000 0.903 13 G HN 1.138 nan 8.290 nan 0.000 0.390 14 T N -2.203 112.263 114.554 -0.146 0.000 2.883 14 T HA 0.627 4.977 4.350 0.000 0.000 0.296 14 T C 0.517 175.207 174.700 -0.017 0.000 1.117 14 T CA 0.454 62.518 62.100 -0.060 0.000 1.006 14 T CB 2.263 71.137 68.868 0.010 0.000 1.191 14 T HN 0.146 nan 8.240 nan 0.000 0.508 15 Q N -0.467 119.345 119.800 0.020 0.000 2.432 15 Q HA -0.039 4.301 4.340 0.000 0.000 0.205 15 Q C 1.781 177.858 176.000 0.128 0.000 0.945 15 Q CA 0.269 56.109 55.803 0.061 0.000 0.924 15 Q CB 0.033 28.801 28.738 0.050 0.000 1.016 15 Q HN 0.624 nan 8.270 nan 0.000 0.503 16 Q N 0.091 119.984 119.800 0.154 0.000 2.062 16 Q HA -0.237 4.103 4.340 0.000 0.000 0.209 16 Q C 1.945 178.103 176.000 0.262 0.000 0.996 16 Q CA 1.887 57.832 55.803 0.237 0.000 0.859 16 Q CB -0.358 28.512 28.738 0.220 0.000 0.920 16 Q HN 0.474 nan 8.270 nan 0.000 0.415 17 A N 0.262 123.250 122.820 0.280 0.000 1.972 17 A HA -0.136 4.184 4.320 0.000 0.000 0.219 17 A C 2.430 180.240 177.584 0.376 0.000 1.169 17 A CA 1.704 53.991 52.037 0.416 0.000 0.635 17 A CB -0.379 18.934 19.000 0.522 0.000 0.810 17 A HN 0.309 nan 8.150 nan 0.000 0.446 18 S N 0.171 116.012 115.700 0.235 0.000 2.355 18 S HA -0.112 4.358 4.470 0.000 0.000 0.222 18 S C 2.317 176.987 174.600 0.118 0.000 1.031 18 S CA 1.464 59.758 58.200 0.156 0.000 0.993 18 S CB -0.307 62.950 63.200 0.095 0.000 0.859 18 S HN 0.671 nan 8.310 nan 0.000 0.453 19 S N 2.061 117.820 115.700 0.099 0.000 2.370 19 S HA -0.096 4.374 4.470 0.000 0.000 0.226 19 S C 2.280 176.746 174.600 -0.224 0.000 1.033 19 S CA 1.040 59.281 58.200 0.068 0.000 1.011 19 S CB -0.634 62.727 63.200 0.267 0.000 0.852 19 S HN 0.604 nan 8.310 nan 0.000 0.457 20 A N 1.183 123.682 122.820 -0.535 0.000 1.908 20 A HA -0.123 4.197 4.320 0.000 0.000 0.218 20 A C 1.924 179.430 177.584 -0.130 0.000 1.181 20 A CA 1.666 53.148 52.037 -0.925 0.000 0.627 20 A CB -0.926 17.831 19.000 -0.406 0.000 0.818 20 A HN 0.495 nan 8.150 nan 0.000 0.445 21 F N 0.706 120.603 119.950 -0.089 0.000 2.102 21 F HA -0.199 4.328 4.527 0.000 0.000 0.298 21 F C 2.503 178.200 175.800 -0.171 0.000 1.105 21 F CA 2.240 60.075 58.000 -0.276 0.000 1.239 21 F CB -0.408 38.260 39.000 -0.553 0.000 0.991 21 F HN 0.324 nan 8.300 nan 0.000 0.474 22 Q N -0.952 118.773 119.800 -0.124 0.000 2.124 22 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 22 Q C 2.198 178.095 176.000 -0.170 0.000 0.977 22 Q CA 1.814 57.513 55.803 -0.175 0.000 0.850 22 Q CB -0.556 28.164 28.738 -0.030 0.000 0.901 22 Q HN 0.550 nan 8.270 nan 0.000 0.429 23 F N 1.220 121.030 119.950 -0.234 0.000 2.146 23 F HA -0.148 4.379 4.527 0.000 0.000 0.298 23 F C 2.162 177.828 175.800 -0.224 0.000 1.096 23 F CA 1.240 59.141 58.000 -0.166 0.000 1.275 23 F CB -0.328 38.618 39.000 -0.090 0.000 1.008 23 F HN -0.008 nan 8.300 nan 0.000 0.480 24 A N 0.238 122.936 122.820 -0.204 0.000 1.908 24 A HA -0.222 4.098 4.320 0.000 0.000 0.218 24 A C 2.169 179.498 177.584 -0.426 0.000 1.181 24 A CA 1.777 53.651 52.037 -0.271 0.000 0.627 24 A CB -0.795 18.154 19.000 -0.084 0.000 0.818 24 A HN 0.541 nan 8.150 nan 0.000 0.445 25 Q N -0.578 118.915 119.800 -0.512 0.000 2.084 25 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 25 Q C 2.488 178.265 176.000 -0.372 0.000 0.978 25 Q CA 1.569 57.094 55.803 -0.464 0.000 0.844 25 Q CB -0.635 27.810 28.738 -0.490 0.000 0.898 25 Q HN 0.669 nan 8.270 nan 0.000 0.426 26 A N 1.667 124.260 122.820 -0.378 0.000 1.877 26 A HA -0.186 4.134 4.320 0.000 0.000 0.216 26 A C 2.196 179.548 177.584 -0.387 0.000 1.186 26 A CA 1.758 53.594 52.037 -0.335 0.000 0.620 26 A CB -0.729 18.083 19.000 -0.314 0.000 0.822 26 A HN 0.396 nan 8.150 nan 0.000 0.443 27 L N -1.224 119.642 121.223 -0.595 0.000 2.083 27 L HA -0.020 4.320 4.340 0.000 0.000 0.209 27 L C 2.077 178.770 176.870 -0.295 0.000 1.083 27 L CA 1.684 56.195 54.840 -0.548 0.000 0.752 27 L CB -0.823 40.656 42.059 -0.966 0.000 0.899 27 L HN 0.324 nan 8.230 nan 0.000 0.433 28 I N 0.553 120.930 120.570 -0.322 0.000 2.252 28 I HA -0.201 3.969 4.170 0.000 0.000 0.245 28 I C 2.784 178.772 176.117 -0.215 0.000 1.102 28 I CA 1.111 62.249 61.300 -0.270 0.000 1.385 28 I CB -0.569 37.176 38.000 -0.426 0.000 1.064 28 I HN 0.426 nan 8.210 nan 0.000 0.414 29 A N -0.001 122.690 122.820 -0.216 0.000 1.933 29 A HA -0.274 4.046 4.320 0.000 0.000 0.218 29 A C 1.808 179.311 177.584 -0.134 0.000 1.175 29 A CA 2.026 53.973 52.037 -0.151 0.000 0.628 29 A CB -0.580 18.335 19.000 -0.141 0.000 0.814 29 A HN 0.410 nan 8.150 nan 0.000 0.444 30 D N -1.532 118.779 120.400 -0.148 0.000 2.323 30 D HA 0.286 4.926 4.640 0.000 0.000 0.239 30 D C 1.210 177.351 176.300 -0.265 0.000 1.129 30 D CA 1.008 54.922 54.000 -0.143 0.000 0.865 30 D CB -0.440 40.324 40.800 -0.060 0.000 0.913 30 D HN 0.521 nan 8.370 nan 0.000 0.517 31 G N 0.144 108.811 108.800 -0.223 0.000 2.179 31 G HA2 -0.274 3.687 3.960 0.000 0.000 0.260 31 G HA3 -0.274 3.687 3.960 0.000 0.000 0.260 31 G C 0.358 175.093 174.900 -0.276 0.000 0.977 31 G CA 0.207 45.163 45.100 -0.239 0.000 0.641 31 G HN 0.483 nan 8.290 nan 0.000 0.533 32 H N 0.486 119.524 119.070 -0.053 0.000 2.544 32 H HA 0.483 5.039 4.556 0.000 0.000 0.365 32 H C 0.331 175.670 175.328 0.018 0.000 1.268 32 H CA 0.305 56.365 56.048 0.019 0.000 1.400 32 H CB 1.072 30.840 29.762 0.009 0.000 1.538 32 H HN 0.479 nan 8.280 nan 0.000 0.597 33 E N 1.766 122.114 120.200 0.247 0.000 2.134 33 E HA 0.171 4.521 4.350 0.000 0.000 0.278 33 E C -1.064 175.653 176.600 0.195 0.000 0.959 33 E CA -0.911 55.585 56.400 0.160 0.000 0.783 33 E CB 0.725 30.506 29.700 0.134 0.000 1.095 33 E HN 0.165 nan 8.360 nan 0.000 0.399 34 L N 5.212 126.505 121.223 0.117 0.000 2.328 34 L HA 0.175 4.516 4.340 0.000 0.000 0.280 34 L C 0.983 177.931 176.870 0.129 0.000 1.111 34 L CA 0.435 55.355 54.840 0.133 0.000 0.909 34 L CB 0.469 42.563 42.059 0.059 0.000 1.277 34 L HN 0.665 nan 8.230 nan 0.000 0.433 35 S N 2.418 118.204 115.700 0.144 0.000 2.359 35 S HA -0.039 4.431 4.470 0.000 0.000 0.224 35 S C 0.757 175.420 174.600 0.105 0.000 1.035 35 S CA 1.156 59.422 58.200 0.110 0.000 1.018 35 S CB 0.010 63.268 63.200 0.096 0.000 0.876 35 S HN 0.916 nan 8.310 nan 0.000 0.448 36 S N -1.556 114.215 115.700 0.119 0.000 2.615 36 S HA 0.593 5.063 4.470 0.000 0.000 0.268 36 S C -1.492 173.170 174.600 0.104 0.000 1.146 36 S CA -0.930 57.337 58.200 0.113 0.000 0.818 36 S CB 1.694 64.965 63.200 0.118 0.000 1.111 36 S HN 0.115 nan 8.310 nan 0.000 0.465 37 V N 1.885 121.836 119.914 0.062 0.000 2.444 37 V HA 0.595 4.715 4.120 0.000 0.000 0.294 37 V C -1.223 174.786 176.094 -0.142 0.000 1.022 37 V CA -0.483 61.753 62.300 -0.107 0.000 0.850 37 V CB 1.176 32.834 31.823 -0.276 0.000 0.992 37 V HN 0.845 nan 8.190 nan 0.000 0.426 38 F N 5.630 125.419 119.950 -0.268 0.000 2.404 38 F HA 0.684 5.211 4.527 0.000 0.000 0.354 38 F C -0.622 175.022 175.800 -0.260 0.000 1.122 38 F CA -0.767 57.152 58.000 -0.134 0.000 1.080 38 F CB 0.834 39.795 39.000 -0.065 0.000 1.131 38 F HN 0.373 nan 8.300 nan 0.000 0.471 39 F N 7.118 126.780 119.950 -0.480 0.000 2.404 39 F HA 0.388 4.915 4.527 0.000 0.000 0.354 39 F C -0.736 174.957 175.800 -0.179 0.000 1.122 39 F CA -0.630 57.231 58.000 -0.232 0.000 1.080 39 F CB 0.838 39.702 39.000 -0.226 0.000 1.131 39 F HN 0.387 nan 8.300 nan 0.000 0.471 40 Y N 3.226 123.564 120.300 0.063 0.000 2.609 40 Y HA 0.685 5.235 4.550 0.000 0.000 0.342 40 Y C 0.411 176.350 175.900 0.065 0.000 1.058 40 Y CA -1.847 56.320 58.100 0.112 0.000 1.055 40 Y CB 1.254 39.922 38.460 0.347 0.000 1.292 40 Y HN 0.730 nan 8.280 nan 0.000 0.476 41 R N 0.027 120.287 120.500 -0.400 0.000 3.878 41 R HA -0.218 4.122 4.340 0.000 0.000 0.446 41 R C 0.904 177.091 176.300 -0.189 0.000 0.241 41 R CA 1.505 57.390 56.100 -0.358 0.000 1.411 41 R CB -0.916 29.207 30.300 -0.296 0.000 1.019 41 R HN 0.749 nan 8.270 nan 0.000 0.555 42 E N 1.234 121.376 120.200 -0.098 0.000 2.515 42 E HA -0.039 4.311 4.350 0.000 0.000 0.201 42 E C 1.765 178.378 176.600 0.021 0.000 1.071 42 E CA 1.243 57.614 56.400 -0.048 0.000 0.880 42 E CB -0.369 29.434 29.700 0.172 0.000 0.828 42 E HN 0.714 nan 8.360 nan 0.000 0.540 43 G N 1.768 110.602 108.800 0.057 0.000 2.509 43 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 43 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 43 G C 1.690 176.662 174.900 0.121 0.000 1.124 43 G CA 0.889 46.102 45.100 0.189 0.000 0.776 43 G HN 0.355 nan 8.290 nan 0.000 0.547 44 V N -2.613 117.246 119.914 -0.090 0.000 2.913 44 V HA -0.087 4.033 4.120 0.000 0.000 0.260 44 V C 2.187 178.114 176.094 -0.278 0.000 1.098 44 V CA 0.843 63.010 62.300 -0.222 0.000 1.121 44 V CB -1.049 30.613 31.823 -0.268 0.000 0.714 44 V HN 0.304 nan 8.190 nan 0.000 0.487 45 Y N 1.500 121.748 120.300 -0.086 0.000 2.497 45 Y HA 0.052 4.602 4.550 0.000 0.000 0.292 45 Y C 2.445 178.252 175.900 -0.156 0.000 1.137 45 Y CA 0.755 58.797 58.100 -0.096 0.000 1.285 45 Y CB -0.974 37.477 38.460 -0.014 0.000 0.991 45 Y HN 0.358 nan 8.280 nan 0.000 0.556 46 N N -0.211 118.446 118.700 -0.072 0.000 2.573 46 N HA -0.052 4.689 4.740 0.000 0.000 0.187 46 N C 1.305 176.421 175.510 -0.657 0.000 1.107 46 N CA 0.948 53.898 53.050 -0.168 0.000 0.918 46 N CB 0.077 38.469 38.487 -0.158 0.000 0.966 46 N HN 0.310 nan 8.380 nan 0.000 0.448 47 A N 0.181 122.457 122.820 -0.907 0.000 2.465 47 A HA 0.079 4.399 4.320 0.000 0.000 0.255 47 A C 0.480 177.730 177.584 -0.557 0.000 1.274 47 A CA -0.387 50.853 52.037 -1.328 0.000 0.920 47 A CB 0.021 18.142 19.000 -1.465 0.000 1.033 47 A HN 0.016 nan 8.150 nan 0.000 0.516 48 N N 1.247 119.772 118.700 -0.291 0.000 2.402 48 N HA 0.001 4.741 4.740 0.000 0.000 0.252 48 N C 0.840 176.287 175.510 -0.104 0.000 1.118 48 N CA 0.064 53.036 53.050 -0.129 0.000 0.945 48 N CB 0.644 39.121 38.487 -0.016 0.000 1.147 48 N HN 0.511 nan 8.380 nan 0.000 0.495 49 Q N 3.746 123.492 119.800 -0.091 0.000 2.234 49 Q HA -0.083 4.257 4.340 0.000 0.000 0.206 49 Q C 0.823 176.799 176.000 -0.040 0.000 0.980 49 Q CA 1.058 56.830 55.803 -0.052 0.000 0.869 49 Q CB 0.203 28.919 28.738 -0.035 0.000 0.912 49 Q HN 0.719 nan 8.270 nan 0.000 0.436 50 L N 0.774 121.973 121.223 -0.040 0.000 2.610 50 L HA 0.051 4.391 4.340 0.000 0.000 0.232 50 L C 0.633 177.477 176.870 -0.044 0.000 1.149 50 L CA -0.063 54.755 54.840 -0.037 0.000 0.872 50 L CB -0.230 41.810 42.059 -0.032 0.000 0.992 50 L HN -0.022 nan 8.230 nan 0.000 0.447 51 T N 0.636 115.163 114.554 -0.045 0.000 2.831 51 T HA 0.001 4.351 4.350 0.000 0.000 0.291 51 T C 0.633 175.295 174.700 -0.062 0.000 0.981 51 T CA 0.451 62.521 62.100 -0.049 0.000 1.174 51 T CB 0.326 69.176 68.868 -0.030 0.000 0.929 51 T HN 0.101 nan 8.240 nan 0.000 0.532 52 S N 5.278 120.930 115.700 -0.079 0.000 2.130 52 S HA 0.301 4.771 4.470 0.000 0.000 0.165 52 S C -1.652 172.882 174.600 -0.110 0.000 1.677 52 S CA -1.096 57.053 58.200 -0.085 0.000 1.227 52 S CB 0.469 63.625 63.200 -0.074 0.000 1.115 52 S HN 0.645 nan 8.310 nan 0.000 0.452 53 P HA 0.443 nan 4.420 nan 0.000 0.272 53 P C -0.078 177.161 177.300 -0.102 0.000 1.240 53 P CA -0.455 62.566 63.100 -0.130 0.000 0.791 53 P CB 0.569 32.207 31.700 -0.103 0.000 0.978 54 A N 0.916 123.679 122.820 -0.095 0.000 2.327 54 A HA 0.186 4.506 4.320 0.000 0.000 0.255 54 A C 1.842 179.398 177.584 -0.046 0.000 1.099 54 A CA 0.094 52.092 52.037 -0.066 0.000 0.801 54 A CB -0.484 18.482 19.000 -0.057 0.000 1.062 54 A HN 0.542 nan 8.150 nan 0.000 0.496 55 S N 0.310 115.989 115.700 -0.035 0.000 2.387 55 S HA -0.159 4.311 4.470 0.000 0.000 0.230 55 S C 1.317 175.911 174.600 -0.011 0.000 1.035 55 S CA 1.761 59.946 58.200 -0.025 0.000 1.014 55 S CB -0.346 62.843 63.200 -0.019 0.000 0.836 55 S HN 0.892 nan 8.310 nan 0.000 0.466 56 D N 0.809 121.208 120.400 -0.003 0.000 2.325 56 D HA 0.044 4.684 4.640 0.000 0.000 0.225 56 D C 0.001 176.323 176.300 0.036 0.000 1.096 56 D CA 0.074 54.084 54.000 0.016 0.000 0.844 56 D CB -0.109 40.699 40.800 0.014 0.000 0.925 56 D HN 0.393 nan 8.370 nan 0.000 0.513 57 E N 0.008 120.225 120.200 0.029 0.000 2.195 57 E HA 0.263 4.614 4.350 0.000 0.000 0.271 57 E C -0.881 175.771 176.600 0.087 0.000 0.923 57 E CA -1.128 55.311 56.400 0.065 0.000 0.790 57 E CB 1.671 31.386 29.700 0.026 0.000 1.155 57 E HN -0.035 nan 8.360 nan 0.000 0.402 58 F N 2.701 122.639 119.950 -0.020 0.000 2.578 58 F HA -0.040 4.487 4.527 0.000 0.000 0.381 58 F C 0.568 176.326 175.800 -0.070 0.000 1.069 58 F CA 0.046 58.012 58.000 -0.056 0.000 1.231 58 F CB 0.389 39.348 39.000 -0.069 0.000 1.086 58 F HN 0.297 nan 8.300 nan 0.000 0.564 59 D N 6.787 126.736 120.400 -0.751 0.000 2.522 59 D HA 0.028 4.668 4.640 0.000 0.000 0.218 59 D C 1.107 176.903 176.300 -0.840 0.000 1.149 59 D CA -0.130 53.526 54.000 -0.573 0.000 0.981 59 D CB 0.188 40.753 40.800 -0.391 0.000 1.041 59 D HN 0.624 nan 8.370 nan 0.000 0.518 60 L N 3.827 124.682 121.223 -0.613 0.000 2.042 60 L HA -0.173 4.167 4.340 0.000 0.000 0.210 60 L C 2.041 178.741 176.870 -0.284 0.000 1.076 60 L CA 1.577 56.113 54.840 -0.506 0.000 0.749 60 L CB -0.394 41.619 42.059 -0.076 0.000 0.893 60 L HN 0.230 nan 8.230 nan 0.000 0.432 61 V N 0.084 119.976 119.914 -0.037 0.000 2.287 61 V HA -0.332 3.788 4.120 0.000 0.000 0.248 61 V C 2.780 178.941 176.094 0.112 0.000 1.053 61 V CA 2.205 64.603 62.300 0.163 0.000 1.027 61 V CB -0.801 31.059 31.823 0.063 0.000 0.646 61 V HN 0.569 nan 8.190 nan 0.000 0.447 62 R N 0.355 120.808 120.500 -0.078 0.000 2.081 62 R HA -0.168 4.173 4.340 0.000 0.000 0.235 62 R C 2.253 178.484 176.300 -0.115 0.000 1.131 62 R CA 1.731 57.777 56.100 -0.089 0.000 0.960 62 R CB -0.449 29.749 30.300 -0.171 0.000 0.856 62 R HN 0.472 nan 8.270 nan 0.000 0.436 63 A N 0.280 122.901 122.820 -0.332 0.000 1.902 63 A HA -0.166 4.154 4.320 0.000 0.000 0.217 63 A C 1.909 179.450 177.584 -0.073 0.000 1.181 63 A CA 1.278 53.088 52.037 -0.378 0.000 0.623 63 A CB -1.001 17.385 19.000 -1.023 0.000 0.818 63 A HN 0.610 nan 8.150 nan 0.000 0.443 64 W N -0.255 121.083 121.300 0.064 0.000 2.355 64 W HA -0.199 4.461 4.660 0.000 0.000 0.309 64 W C 2.683 179.216 176.519 0.023 0.000 1.206 64 W CA 1.342 58.788 57.345 0.169 0.000 1.284 64 W CB -0.287 29.317 29.460 0.240 0.000 1.145 64 W HN 0.519 nan 8.180 nan 0.000 0.502 65 Q N 0.819 120.768 119.800 0.248 0.000 2.077 65 Q HA -0.360 3.980 4.340 0.000 0.000 0.206 65 Q C 2.291 178.347 176.000 0.094 0.000 0.989 65 Q CA 2.238 58.105 55.803 0.106 0.000 0.853 65 Q CB -0.570 28.240 28.738 0.121 0.000 0.907 65 Q HN 0.402 nan 8.270 nan 0.000 0.418 66 Q N -0.181 119.683 119.800 0.107 0.000 2.135 66 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 66 Q C 2.155 178.245 176.000 0.151 0.000 0.981 66 Q CA 1.417 57.280 55.803 0.100 0.000 0.856 66 Q CB -0.105 28.688 28.738 0.092 0.000 0.902 66 Q HN 0.475 nan 8.270 nan 0.000 0.425 67 L N 1.332 122.707 121.223 0.252 0.000 2.093 67 L HA -0.173 4.167 4.340 0.000 0.000 0.208 67 L C 2.077 179.086 176.870 0.231 0.000 1.085 67 L CA 1.952 56.983 54.840 0.319 0.000 0.755 67 L CB -0.768 41.547 42.059 0.428 0.000 0.904 67 L HN 0.340 nan 8.230 nan 0.000 0.435 68 N N -0.315 118.475 118.700 0.150 0.000 2.106 68 N HA -0.186 4.554 4.740 0.000 0.000 0.188 68 N C 1.788 177.327 175.510 0.048 0.000 1.029 68 N CA 1.380 54.474 53.050 0.072 0.000 0.848 68 N CB 0.034 38.507 38.487 -0.023 0.000 1.007 68 N HN 0.463 nan 8.380 nan 0.000 0.423 69 A N 0.877 123.717 122.820 0.034 0.000 1.902 69 A HA -0.181 4.139 4.320 0.000 0.000 0.217 69 A C 2.151 179.717 177.584 -0.031 0.000 1.181 69 A CA 1.476 53.517 52.037 0.006 0.000 0.623 69 A CB -0.693 18.311 19.000 0.007 0.000 0.818 69 A HN 0.596 nan 8.150 nan 0.000 0.443 70 Q N -1.991 117.769 119.800 -0.067 0.000 2.212 70 Q HA -0.089 4.251 4.340 0.000 0.000 0.199 70 Q C 1.067 176.828 176.000 -0.397 0.000 0.950 70 Q CA 0.965 56.622 55.803 -0.244 0.000 0.863 70 Q CB 0.050 28.586 28.738 -0.336 0.000 0.944 70 Q HN 0.803 nan 8.270 nan 0.000 0.465 71 H N -1.886 117.205 119.070 0.034 0.000 2.893 71 H HA 0.244 4.800 4.556 0.000 0.000 0.270 71 H C 0.760 176.108 175.328 0.033 0.000 1.095 71 H CA 0.584 56.650 56.048 0.029 0.000 1.186 71 H CB 1.388 31.167 29.762 0.028 0.000 1.562 71 H HN 0.460 nan 8.280 nan 0.000 0.536 72 G N 1.737 110.599 108.800 0.103 0.000 2.187 72 G HA2 -0.304 3.656 3.960 0.000 0.000 0.261 72 G HA3 -0.304 3.656 3.960 0.000 0.000 0.261 72 G C 0.362 175.315 174.900 0.089 0.000 1.000 72 G CA 0.528 45.674 45.100 0.077 0.000 0.718 72 G HN 0.221 nan 8.290 nan 0.000 0.519 73 V N 0.973 120.959 119.914 0.120 0.000 2.521 73 V HA 0.517 4.637 4.120 0.000 0.000 0.286 73 V C 1.172 177.312 176.094 0.076 0.000 1.034 73 V CA -0.073 62.294 62.300 0.111 0.000 1.045 73 V CB 0.925 32.836 31.823 0.147 0.000 0.974 73 V HN 1.062 nan 8.190 nan 0.000 0.480 74 A N 6.899 129.760 122.820 0.067 0.000 2.450 74 A HA 0.544 4.864 4.320 0.000 0.000 0.255 74 A C -0.173 177.437 177.584 0.044 0.000 1.096 74 A CA -0.210 51.854 52.037 0.046 0.000 0.778 74 A CB -0.113 18.924 19.000 0.062 0.000 1.031 74 A HN 0.833 nan 8.150 nan 0.000 0.494 75 L N 3.841 125.049 121.223 -0.025 0.000 2.297 75 L HA 0.259 4.599 4.340 0.000 0.000 0.277 75 L C -0.276 176.635 176.870 0.068 0.000 1.040 75 L CA -0.131 54.693 54.840 -0.027 0.000 0.867 75 L CB 0.353 42.060 42.059 -0.585 0.000 1.244 75 L HN 0.750 nan 8.230 nan 0.000 0.433 76 N N 3.888 122.666 118.700 0.130 0.000 2.426 76 N HA 0.567 5.307 4.740 0.000 0.000 0.275 76 N C -0.984 174.415 175.510 -0.185 0.000 1.019 76 N CA -0.623 52.438 53.050 0.019 0.000 0.941 76 N CB 1.751 40.294 38.487 0.093 0.000 1.123 76 N HN 0.314 nan 8.380 nan 0.000 0.486 77 I N 1.586 122.058 120.570 -0.163 0.000 2.406 77 I HA 0.166 4.336 4.170 0.000 0.000 0.290 77 I C 0.080 176.057 176.117 -0.232 0.000 0.999 77 I CA -0.941 60.219 61.300 -0.234 0.000 1.124 77 I CB 1.287 39.209 38.000 -0.130 0.000 1.289 77 I HN 0.562 nan 8.210 nan 0.000 0.441 78 C N 7.059 126.204 119.300 -0.259 0.000 2.662 78 C HA 0.115 4.575 4.460 0.000 0.000 0.402 78 C C 2.031 177.046 174.990 0.040 0.000 1.397 78 C CA -0.172 58.853 59.018 0.012 0.000 1.575 78 C CB -0.927 26.941 27.740 0.214 0.000 2.406 78 C HN 0.739 nan 8.230 nan 0.000 0.609 79 V N 6.468 126.402 119.914 0.034 0.000 2.332 79 V HA -0.221 3.899 4.120 0.000 0.000 0.248 79 V C 2.640 178.754 176.094 0.033 0.000 1.055 79 V CA 2.574 64.887 62.300 0.021 0.000 1.038 79 V CB -1.343 30.494 31.823 0.023 0.000 0.651 79 V HN 1.034 nan 8.190 nan 0.000 0.450 80 A N 0.034 122.894 122.820 0.066 0.000 1.877 80 A HA -0.082 4.239 4.320 0.000 0.000 0.216 80 A C 2.430 180.054 177.584 0.066 0.000 1.186 80 A CA 2.086 54.163 52.037 0.068 0.000 0.620 80 A CB -0.827 18.227 19.000 0.090 0.000 0.822 80 A HN 0.586 nan 8.150 nan 0.000 0.443 81 A N -0.248 122.643 122.820 0.119 0.000 1.933 81 A HA 0.190 4.510 4.320 0.000 0.000 0.218 81 A C 2.469 180.025 177.584 -0.047 0.000 1.175 81 A CA 1.989 54.059 52.037 0.055 0.000 0.628 81 A CB -0.904 18.178 19.000 0.137 0.000 0.814 81 A HN 0.996 nan 8.150 nan 0.000 0.444 82 A N -0.517 122.277 122.820 -0.044 0.000 1.873 82 A HA 0.017 4.338 4.320 0.000 0.000 0.215 82 A C 2.005 179.546 177.584 -0.072 0.000 1.186 82 A CA 1.635 53.611 52.037 -0.101 0.000 0.616 82 A CB -0.590 18.355 19.000 -0.093 0.000 0.823 82 A HN 0.382 nan 8.150 nan 0.000 0.442 83 L N -0.064 121.139 121.223 -0.033 0.000 2.012 83 L HA -0.163 4.177 4.340 0.000 0.000 0.210 83 L C 2.610 179.471 176.870 -0.016 0.000 1.073 83 L CA 1.902 56.731 54.840 -0.018 0.000 0.748 83 L CB -0.765 41.292 42.059 -0.002 0.000 0.891 83 L HN 0.346 nan 8.230 nan 0.000 0.431 84 R N -0.880 119.610 120.500 -0.017 0.000 2.193 84 R HA -0.081 4.259 4.340 0.000 0.000 0.229 84 R C 1.514 177.804 176.300 -0.016 0.000 1.110 84 R CA 0.863 56.956 56.100 -0.013 0.000 0.988 84 R CB -0.192 30.099 30.300 -0.014 0.000 0.871 84 R HN 0.357 nan 8.270 nan 0.000 0.458 85 R N -0.493 119.976 120.500 -0.051 0.000 2.507 85 R HA 0.130 4.470 4.340 0.000 0.000 0.298 85 R C 0.379 176.708 176.300 0.048 0.000 0.999 85 R CA 0.365 56.444 56.100 -0.036 0.000 1.082 85 R CB 1.166 31.286 30.300 -0.300 0.000 1.246 85 R HN 0.270 nan 8.270 nan 0.000 0.553 86 G N 1.092 109.905 108.800 0.021 0.000 2.225 86 G HA2 -0.233 3.727 3.960 0.000 0.000 0.264 86 G HA3 -0.233 3.727 3.960 0.000 0.000 0.264 86 G C -0.177 174.734 174.900 0.020 0.000 1.060 86 G CA 0.055 45.175 45.100 0.034 0.000 0.833 86 G HN 0.159 nan 8.290 nan 0.000 0.498 87 V N 0.612 120.512 119.914 -0.024 0.000 2.349 87 V HA 0.689 4.809 4.120 0.000 0.000 0.284 87 V C 0.435 176.496 176.094 -0.055 0.000 1.014 87 V CA -0.209 62.060 62.300 -0.052 0.000 0.826 87 V CB 1.503 33.261 31.823 -0.109 0.000 1.009 87 V HN 1.190 nan 8.190 nan 0.000 0.431 88 V N 1.497 121.388 119.914 -0.040 0.000 3.007 88 V HA 0.839 4.959 4.120 0.000 0.000 0.311 88 V C -0.725 175.353 176.094 -0.027 0.000 1.120 88 V CA -0.814 61.468 62.300 -0.030 0.000 0.980 88 V CB 2.346 34.160 31.823 -0.016 0.000 1.033 88 V HN 0.723 nan 8.190 nan 0.000 0.429 89 D N 0.801 121.190 120.400 -0.018 0.000 2.432 89 D HA 0.235 4.875 4.640 0.000 0.000 0.258 89 D C 0.848 177.145 176.300 -0.006 0.000 1.146 89 D CA -0.056 53.937 54.000 -0.011 0.000 1.015 89 D CB 1.460 42.258 40.800 -0.004 0.000 1.107 89 D HN 0.811 nan 8.370 nan 0.000 0.529 90 E N -0.447 119.752 120.200 -0.002 0.000 2.085 90 E HA -0.204 4.146 4.350 0.000 0.000 0.194 90 E C 1.488 178.088 176.600 0.000 0.000 0.994 90 E CA 1.762 58.161 56.400 -0.001 0.000 0.801 90 E CB -0.040 29.660 29.700 0.001 0.000 0.743 90 E HN 0.570 nan 8.360 nan 0.000 0.453 91 T N 1.168 115.723 114.554 0.002 0.000 2.674 91 T HA -0.151 4.199 4.350 0.000 0.000 0.265 91 T C 1.613 176.314 174.700 0.002 0.000 1.039 91 T CA 1.301 63.403 62.100 0.003 0.000 1.150 91 T CB -0.228 68.643 68.868 0.005 0.000 0.864 91 T HN 0.173 nan 8.240 nan 0.000 0.427 92 E N 1.151 121.352 120.200 0.001 0.000 2.085 92 E HA -0.093 4.257 4.350 0.000 0.000 0.194 92 E C 2.555 179.155 176.600 0.000 0.000 0.994 92 E CA 1.206 57.606 56.400 0.001 0.000 0.801 92 E CB -0.535 29.165 29.700 -0.001 0.000 0.743 92 E HN 0.508 nan 8.360 nan 0.000 0.453 93 A N 1.037 123.856 122.820 -0.001 0.000 1.908 93 A HA -0.116 4.204 4.320 0.000 0.000 0.218 93 A C 2.500 180.084 177.584 0.000 0.000 1.181 93 A CA 2.070 54.106 52.037 -0.001 0.000 0.627 93 A CB -1.113 17.885 19.000 -0.003 0.000 0.818 93 A HN 0.348 nan 8.150 nan 0.000 0.445 94 G N -0.494 108.306 108.800 0.001 0.000 2.421 94 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 94 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 94 G C 1.724 176.625 174.900 0.002 0.000 1.171 94 G CA 0.839 45.940 45.100 0.001 0.000 0.775 94 G HN 0.560 nan 8.290 nan 0.000 0.543 95 R N -0.147 120.355 120.500 0.003 0.000 2.148 95 R HA 0.125 4.466 4.340 0.000 0.000 0.227 95 R C 2.309 178.611 176.300 0.003 0.000 1.103 95 R CA 0.519 56.621 56.100 0.003 0.000 0.983 95 R CB -0.324 29.979 30.300 0.004 0.000 0.874 95 R HN 0.358 nan 8.270 nan 0.000 0.451 96 L N -0.335 120.889 121.223 0.003 0.000 2.558 96 L HA 0.175 4.515 4.340 0.000 0.000 0.225 96 L C 1.024 177.896 176.870 0.002 0.000 1.128 96 L CA 0.357 55.199 54.840 0.003 0.000 0.868 96 L CB 0.096 42.157 42.059 0.003 0.000 1.006 96 L HN 0.383 nan 8.230 nan 0.000 0.454 97 G N 0.901 109.702 108.800 0.002 0.000 2.160 97 G HA2 -0.263 3.698 3.960 0.000 0.000 0.244 97 G HA3 -0.263 3.698 3.960 0.000 0.000 0.244 97 G C 0.094 174.994 174.900 0.001 0.000 1.022 97 G CA -0.156 44.945 45.100 0.002 0.000 0.741 97 G HN 0.221 nan 8.290 nan 0.000 0.508 98 L N -0.500 120.723 121.223 0.001 0.000 2.375 98 L HA 0.588 4.928 4.340 0.000 0.000 0.271 98 L C 1.909 178.779 176.870 -0.001 0.000 1.107 98 L CA -0.231 54.609 54.840 -0.000 0.000 0.806 98 L CB 1.180 43.238 42.059 -0.001 0.000 1.146 98 L HN 0.166 nan 8.230 nan 0.000 0.447 99 A N 1.732 124.551 122.820 -0.001 0.000 2.015 99 A HA 0.012 4.332 4.320 0.000 0.000 0.219 99 A C 0.982 178.564 177.584 -0.003 0.000 1.163 99 A CA 1.346 53.382 52.037 -0.002 0.000 0.646 99 A CB -0.216 18.782 19.000 -0.003 0.000 0.806 99 A HN 0.804 nan 8.150 nan 0.000 0.448 100 S N -2.314 113.384 115.700 -0.004 0.000 2.752 100 S HA 0.678 5.148 4.470 0.000 0.000 0.284 100 S C -0.493 174.103 174.600 -0.006 0.000 1.189 100 S CA 0.088 58.285 58.200 -0.005 0.000 0.835 100 S CB 1.199 64.395 63.200 -0.006 0.000 1.192 100 S HN 1.081 nan 8.310 nan 0.000 0.506 101 S N -0.087 115.608 115.700 -0.008 0.000 2.661 101 S HA 0.727 5.197 4.470 0.000 0.000 0.285 101 S C -0.921 173.669 174.600 -0.016 0.000 1.138 101 S CA -0.498 57.695 58.200 -0.011 0.000 0.855 101 S CB 1.445 64.639 63.200 -0.010 0.000 1.136 101 S HN 1.195 nan 8.310 nan 0.000 0.484 102 N N -0.103 118.583 118.700 -0.024 0.000 2.286 102 N HA 0.135 4.876 4.740 0.000 0.000 0.245 102 N C -0.938 174.539 175.510 -0.056 0.000 1.363 102 N CA -0.378 52.652 53.050 -0.033 0.000 0.822 102 N CB -0.315 38.154 38.487 -0.030 0.000 1.345 102 N HN 0.521 nan 8.380 nan 0.000 0.494 103 L N 1.938 123.131 121.223 -0.051 0.000 2.418 103 L HA 0.307 4.647 4.340 0.000 0.000 0.274 103 L C 0.491 177.336 176.870 -0.041 0.000 1.135 103 L CA -0.010 54.787 54.840 -0.072 0.000 0.870 103 L CB 0.679 42.713 42.059 -0.041 0.000 1.154 103 L HN 0.197 nan 8.230 nan 0.000 0.462 104 Q N 3.083 122.836 119.800 -0.078 0.000 2.300 104 Q HA 0.096 4.436 4.340 0.000 0.000 0.280 104 Q C -0.470 175.637 176.000 0.178 0.000 1.033 104 Q CA 0.194 56.021 55.803 0.040 0.000 0.903 104 Q CB 0.708 29.465 28.738 0.032 0.000 1.195 104 Q HN 0.679 nan 8.270 nan 0.000 0.386 105 Q N 3.310 123.186 119.800 0.126 0.000 2.286 105 Q HA 0.325 4.665 4.340 0.000 0.000 0.290 105 Q C 0.617 176.699 176.000 0.136 0.000 1.049 105 Q CA 1.481 57.348 55.803 0.106 0.000 0.923 105 Q CB 0.197 28.972 28.738 0.062 0.000 1.183 105 Q HN 0.906 nan 8.270 nan 0.000 0.383 106 G N 2.494 111.344 108.800 0.084 0.000 2.253 106 G HA2 -0.218 3.742 3.960 0.000 0.000 0.209 106 G HA3 -0.218 3.742 3.960 0.000 0.000 0.209 106 G C -0.286 174.529 174.900 -0.141 0.000 0.997 106 G CA -0.209 44.879 45.100 -0.020 0.000 0.640 106 G HN 0.512 nan 8.290 nan 0.000 0.496 107 F N 1.845 121.771 119.950 -0.040 0.000 2.397 107 F HA 0.654 5.181 4.527 0.000 0.000 0.331 107 F C 0.599 176.365 175.800 -0.058 0.000 1.090 107 F CA -0.116 57.832 58.000 -0.087 0.000 1.065 107 F CB 2.159 41.053 39.000 -0.176 0.000 1.184 107 F HN -0.084 nan 8.300 nan 0.000 0.499 108 T N 4.455 119.075 114.554 0.111 0.000 2.786 108 T HA 0.365 4.715 4.350 0.000 0.000 0.283 108 T C -0.570 174.159 174.700 0.048 0.000 0.992 108 T CA -0.596 61.543 62.100 0.065 0.000 0.954 108 T CB 0.902 69.797 68.868 0.045 0.000 0.934 108 T HN 0.112 nan 8.240 nan 0.000 0.440 109 L N 4.185 125.428 121.223 0.032 0.000 2.453 109 L HA 0.482 4.822 4.340 0.000 0.000 0.272 109 L C 0.742 177.627 176.870 0.026 0.000 1.182 109 L CA 0.700 55.547 54.840 0.012 0.000 0.858 109 L CB 0.101 42.165 42.059 0.008 0.000 1.120 109 L HN 0.956 nan 8.230 nan 0.000 0.474 110 S N 1.036 116.753 115.700 0.028 0.000 2.643 110 S HA 0.862 5.333 4.470 0.000 0.000 0.270 110 S C -0.305 174.354 174.600 0.097 0.000 1.166 110 S CA -0.476 57.765 58.200 0.069 0.000 0.815 110 S CB 1.019 64.283 63.200 0.108 0.000 1.139 110 S HN 0.757 nan 8.310 nan 0.000 0.472 111 G N -0.434 108.427 108.800 0.102 0.000 2.522 111 G HA2 0.542 4.502 3.960 0.000 0.000 0.304 111 G HA3 0.542 4.502 3.960 0.000 0.000 0.304 111 G C 0.386 175.353 174.900 0.111 0.000 1.210 111 G CA -1.109 44.042 45.100 0.085 0.000 0.960 111 G HN 0.731 nan 8.290 nan 0.000 0.497 112 L N 0.659 121.886 121.223 0.008 0.000 2.456 112 L HA 0.027 4.368 4.340 0.000 0.000 0.224 112 L C 2.882 179.635 176.870 -0.195 0.000 1.148 112 L CA 0.752 55.499 54.840 -0.154 0.000 0.825 112 L CB -0.194 41.740 42.059 -0.210 0.000 0.937 112 L HN 0.721 nan 8.230 nan 0.000 0.450 113 G N -0.211 108.538 108.800 -0.085 0.000 2.448 113 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 113 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 113 G C 1.742 176.588 174.900 -0.091 0.000 1.127 113 G CA 0.777 45.829 45.100 -0.080 0.000 0.766 113 G HN 0.474 nan 8.290 nan 0.000 0.552 114 A N 0.252 123.044 122.820 -0.047 0.000 1.969 114 A HA 0.154 4.474 4.320 0.000 0.000 0.218 114 A C 2.273 179.752 177.584 -0.175 0.000 1.169 114 A CA 1.474 53.507 52.037 -0.006 0.000 0.635 114 A CB -0.270 18.841 19.000 0.184 0.000 0.810 114 A HN 0.438 nan 8.150 nan 0.000 0.445 115 L N -0.352 120.541 121.223 -0.550 0.000 2.072 115 L HA 0.058 4.398 4.340 0.000 0.000 0.205 115 L C 2.568 179.204 176.870 -0.390 0.000 1.079 115 L CA 2.038 56.387 54.840 -0.818 0.000 0.752 115 L CB -0.823 40.376 42.059 -1.435 0.000 0.906 115 L HN 0.299 nan 8.230 nan 0.000 0.436 116 A N -0.678 121.965 122.820 -0.294 0.000 1.877 116 A HA -0.169 4.151 4.320 0.000 0.000 0.216 116 A C 2.146 179.656 177.584 -0.123 0.000 1.186 116 A CA 1.650 53.580 52.037 -0.178 0.000 0.620 116 A CB -0.609 18.308 19.000 -0.138 0.000 0.822 116 A HN 0.534 nan 8.150 nan 0.000 0.443 117 E N -0.084 120.055 120.200 -0.103 0.000 2.110 117 E HA -0.151 4.199 4.350 0.000 0.000 0.193 117 E C 2.321 178.887 176.600 -0.055 0.000 0.988 117 E CA 1.178 57.541 56.400 -0.062 0.000 0.804 117 E CB -0.468 29.210 29.700 -0.037 0.000 0.745 117 E HN 0.592 nan 8.360 nan 0.000 0.458 118 A N 1.070 123.849 122.820 -0.068 0.000 1.898 118 A HA -0.126 4.194 4.320 0.000 0.000 0.216 118 A C 2.478 180.028 177.584 -0.057 0.000 1.181 118 A CA 1.653 53.664 52.037 -0.044 0.000 0.620 118 A CB -0.375 18.606 19.000 -0.033 0.000 0.819 118 A HN 0.159 nan 8.150 nan 0.000 0.442 119 S N -0.185 115.464 115.700 -0.086 0.000 2.383 119 S HA -0.016 4.454 4.470 0.000 0.000 0.227 119 S C 1.722 176.281 174.600 -0.068 0.000 1.026 119 S CA 1.282 59.434 58.200 -0.080 0.000 0.981 119 S CB -0.334 62.808 63.200 -0.096 0.000 0.818 119 S HN 0.492 nan 8.310 nan 0.000 0.472 120 L N 1.122 122.307 121.223 -0.064 0.000 2.270 120 L HA -0.003 4.337 4.340 0.000 0.000 0.210 120 L C 2.600 179.443 176.870 -0.045 0.000 1.104 120 L CA 1.371 56.179 54.840 -0.053 0.000 0.804 120 L CB -0.507 41.523 42.059 -0.049 0.000 0.937 120 L HN 0.471 nan 8.230 nan 0.000 0.450 121 T N -5.225 109.304 114.554 -0.042 0.000 2.990 121 T HA 0.124 4.474 4.350 0.000 0.000 0.249 121 T C 0.814 175.491 174.700 -0.038 0.000 1.039 121 T CA -0.309 61.771 62.100 -0.034 0.000 1.036 121 T CB -0.352 68.504 68.868 -0.021 0.000 0.994 121 T HN 0.078 nan 8.240 nan 0.000 0.489 122 C N 2.895 122.167 119.300 -0.047 0.000 2.520 122 C HA 0.358 4.818 4.460 0.000 0.000 0.376 122 C C 1.773 176.695 174.990 -0.113 0.000 1.268 122 C CA -0.560 58.419 59.018 -0.065 0.000 2.414 122 C CB 0.820 28.529 27.740 -0.052 0.000 2.521 122 C HN 0.499 nan 8.230 nan 0.000 0.618 123 D N 0.465 120.766 120.400 -0.166 0.000 2.149 123 D HA -0.014 4.626 4.640 0.000 0.000 0.201 123 D C 0.732 176.859 176.300 -0.289 0.000 0.972 123 D CA 1.311 55.187 54.000 -0.207 0.000 0.835 123 D CB 0.233 40.898 40.800 -0.225 0.000 0.966 123 D HN 0.462 nan 8.370 nan 0.000 0.476 124 R N -0.117 120.121 120.500 -0.437 0.000 2.698 124 R HA 0.546 4.886 4.340 0.000 0.000 0.275 124 R C -1.029 175.144 176.300 -0.212 0.000 1.001 124 R CA -0.740 55.105 56.100 -0.425 0.000 0.896 124 R CB 2.524 32.322 30.300 -0.836 0.000 1.218 124 R HN -0.225 nan 8.270 nan 0.000 0.462 125 V N 1.948 121.822 119.914 -0.067 0.000 2.531 125 V HA 0.477 4.597 4.120 0.000 0.000 0.301 125 V C -0.526 175.604 176.094 0.059 0.000 1.034 125 V CA -0.835 61.482 62.300 0.028 0.000 0.865 125 V CB 2.355 34.169 31.823 -0.015 0.000 0.995 125 V HN 0.431 nan 8.190 nan 0.000 0.424 126 V N 4.449 124.440 119.914 0.128 0.000 2.444 126 V HA 0.446 4.566 4.120 0.000 0.000 0.294 126 V C -0.187 175.909 176.094 0.004 0.000 1.022 126 V CA -0.558 61.747 62.300 0.008 0.000 0.850 126 V CB 1.621 33.432 31.823 -0.019 0.000 0.992 126 V HN 0.927 nan 8.190 nan 0.000 0.426 127 Q N 3.420 123.131 119.800 -0.147 0.000 2.274 127 Q HA 0.619 4.959 4.340 0.000 0.000 0.256 127 Q C -1.687 174.159 176.000 -0.257 0.000 0.927 127 Q CA -0.202 55.547 55.803 -0.089 0.000 0.939 127 Q CB 1.028 29.720 28.738 -0.077 0.000 1.201 127 Q HN 0.632 nan 8.270 nan 0.000 0.426 128 F N 0.000 119.934 119.950 -0.027 0.000 2.286 128 F HA 0.000 4.527 4.527 0.000 0.000 0.279 128 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 128 F CB 0.000 39.017 39.000 0.029 0.000 1.145 128 F HN 0.000 nan 8.300 nan 0.000 0.574