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 2o99_1_C DATA FIRST_RESID 1 DATA SEQUENCE GHXSRNLLAI VHPILRNLXE ESGETVNXAV LDQSDHEAII IDQVQCTHLX DATA SEQUENCE RXSAPIGGKL PXHASGAGKA FLAQLSEEQV TKLLHRKGLH AYTHATLVSP DATA SEQUENCE VHLKEDLAQT RKRGYSFDDE EHALGLRCLA ACIFDEHREP FAAISISGPI DATA SEQUENCE SRITDDRVTE FGAXVIKAAK EVTLAYGGXR GS 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 0.000 174.403 174.900 -0.828 0.000 0.946 1 G CA 0.000 44.762 45.100 -0.563 0.000 0.502 5 R N 1.506 122.080 120.500 0.124 0.000 2.096 5 R HA 0.011 4.351 4.340 0.000 0.000 0.235 5 R C 1.285 177.630 176.300 0.074 0.000 1.127 5 R CA 2.180 58.329 56.100 0.082 0.000 0.968 5 R CB -0.983 29.355 30.300 0.065 0.000 0.861 5 R HN 0.527 nan 8.270 nan 0.000 0.440 6 N N 0.545 119.292 118.700 0.079 0.000 2.142 6 N HA -0.114 4.626 4.740 0.000 0.000 0.186 6 N C 1.467 177.027 175.510 0.083 0.000 1.023 6 N CA 1.218 54.308 53.050 0.067 0.000 0.852 6 N CB -0.339 38.181 38.487 0.054 0.000 0.998 6 N HN 0.201 nan 8.380 nan 0.000 0.424 7 L N 0.853 122.145 121.223 0.115 0.000 2.083 7 L HA -0.002 4.338 4.340 0.000 0.000 0.209 7 L C 1.823 178.762 176.870 0.115 0.000 1.083 7 L CA 1.281 56.206 54.840 0.142 0.000 0.752 7 L CB -0.646 41.549 42.059 0.226 0.000 0.899 7 L HN 0.156 nan 8.230 nan 0.000 0.433 8 L N -0.779 120.506 121.223 0.102 0.000 2.083 8 L HA -0.211 4.129 4.340 0.000 0.000 0.209 8 L C 2.642 179.570 176.870 0.096 0.000 1.083 8 L CA 1.234 56.129 54.840 0.091 0.000 0.752 8 L CB -0.786 41.318 42.059 0.073 0.000 0.899 8 L HN 0.396 nan 8.230 nan 0.000 0.433 9 A N 0.755 123.620 122.820 0.075 0.000 1.902 9 A HA -0.220 4.101 4.320 0.000 0.000 0.217 9 A C 2.161 179.793 177.584 0.080 0.000 1.181 9 A CA 2.042 54.118 52.037 0.064 0.000 0.623 9 A CB -0.775 18.250 19.000 0.043 0.000 0.818 9 A HN 0.586 nan 8.150 nan 0.000 0.443 10 I N -3.700 116.915 120.570 0.074 0.000 2.617 10 I HA 0.044 4.214 4.170 0.000 0.000 0.256 10 I C 1.866 178.022 176.117 0.064 0.000 1.167 10 I CA 1.130 62.469 61.300 0.064 0.000 1.469 10 I CB -0.082 37.952 38.000 0.056 0.000 1.098 10 I HN 0.036 nan 8.210 nan 0.000 0.436 11 V N 0.510 120.468 119.914 0.073 0.000 3.590 11 V HA -0.095 4.025 4.120 0.000 0.000 0.265 11 V C 2.367 178.487 176.094 0.042 0.000 1.239 11 V CA 1.062 63.392 62.300 0.048 0.000 1.117 11 V CB -0.820 31.026 31.823 0.038 0.000 0.818 11 V HN 0.562 nan 8.190 nan 0.000 0.451 12 H N 1.889 120.963 119.070 0.008 0.000 2.319 12 H HA -0.113 4.443 4.556 0.000 0.000 0.297 12 H C -0.386 174.940 175.328 -0.003 0.000 1.097 12 H CA 2.972 59.022 56.048 0.002 0.000 1.285 12 H CB -1.041 28.724 29.762 0.006 0.000 1.368 12 H HN 0.383 nan 8.280 nan 0.000 0.495 13 P HA -0.151 nan 4.420 nan 0.000 0.217 13 P C 1.293 178.550 177.300 -0.072 0.000 1.148 13 P CA 1.561 64.650 63.100 -0.019 0.000 0.828 13 P CB -0.070 31.642 31.700 0.020 0.000 0.783 14 I N -1.691 118.840 120.570 -0.065 0.000 2.353 14 I HA -0.183 3.987 4.170 0.000 0.000 0.248 14 I C 2.186 178.235 176.117 -0.113 0.000 1.119 14 I CA 1.088 62.345 61.300 -0.071 0.000 1.417 14 I CB -0.547 37.424 38.000 -0.048 0.000 1.078 14 I HN -0.112 nan 8.210 nan 0.000 0.421 15 L N 0.106 121.229 121.223 -0.166 0.000 2.093 15 L HA -0.152 4.188 4.340 0.000 0.000 0.208 15 L C 2.728 179.472 176.870 -0.211 0.000 1.085 15 L CA 1.270 55.991 54.840 -0.198 0.000 0.755 15 L CB -0.713 41.190 42.059 -0.260 0.000 0.904 15 L HN 0.172 nan 8.230 nan 0.000 0.435 16 R N 0.259 120.600 120.500 -0.265 0.000 2.083 16 R HA -0.144 4.196 4.340 0.000 0.000 0.237 16 R C 2.122 178.357 176.300 -0.108 0.000 1.137 16 R CA 1.609 57.606 56.100 -0.171 0.000 0.951 16 R CB -0.490 29.731 30.300 -0.132 0.000 0.851 16 R HN 0.409 nan 8.270 nan 0.000 0.434 17 N N 0.745 119.386 118.700 -0.098 0.000 2.188 17 N HA -0.096 4.644 4.740 0.000 0.000 0.184 17 N C 0.896 176.350 175.510 -0.093 0.000 1.018 17 N CA 0.525 53.527 53.050 -0.080 0.000 0.858 17 N CB -0.373 38.074 38.487 -0.067 0.000 0.989 17 N HN 0.040 nan 8.380 nan 0.000 0.426 21 E N 1.563 121.705 120.200 -0.098 0.000 2.077 21 E HA -0.126 4.224 4.350 0.000 0.000 0.193 21 E C 1.803 178.299 176.600 -0.174 0.000 0.989 21 E CA 1.923 58.249 56.400 -0.124 0.000 0.800 21 E CB 0.204 29.822 29.700 -0.138 0.000 0.746 21 E HN 0.173 nan 8.360 nan 0.000 0.452 22 S N -1.324 114.244 115.700 -0.220 0.000 2.439 22 S HA 0.134 4.604 4.470 0.000 0.000 0.224 22 S C 1.690 176.229 174.600 -0.101 0.000 1.029 22 S CA 0.709 58.687 58.200 -0.369 0.000 0.946 22 S CB 0.343 63.256 63.200 -0.478 0.000 0.797 22 S HN 0.490 nan 8.310 nan 0.000 0.504 23 G N 0.843 109.640 108.800 -0.004 0.000 2.148 23 G HA2 -0.166 3.794 3.960 0.000 0.000 0.254 23 G HA3 -0.166 3.794 3.960 0.000 0.000 0.254 23 G C -0.203 174.832 174.900 0.224 0.000 0.981 23 G CA 0.438 45.613 45.100 0.126 0.000 0.670 23 G HN 0.572 nan 8.290 nan 0.000 0.528 24 E N -0.384 119.910 120.200 0.156 0.000 2.410 24 E HA 0.529 4.879 4.350 0.000 0.000 0.269 24 E C -0.080 176.583 176.600 0.106 0.000 0.937 24 E CA -0.556 55.955 56.400 0.185 0.000 0.793 24 E CB 0.828 30.688 29.700 0.267 0.000 1.314 24 E HN 0.054 nan 8.360 nan 0.000 0.447 25 T N 0.775 115.388 114.554 0.098 0.000 2.916 25 T HA 0.228 4.578 4.350 0.000 0.000 0.303 25 T C 0.018 174.745 174.700 0.045 0.000 1.025 25 T CA -0.072 62.063 62.100 0.057 0.000 1.142 25 T CB 0.279 69.179 68.868 0.053 0.000 0.947 25 T HN 0.072 nan 8.240 nan 0.000 0.544 26 V N 5.623 125.545 119.914 0.014 0.000 2.495 26 V HA 0.454 4.574 4.120 0.000 0.000 0.298 26 V C 0.101 176.192 176.094 -0.004 0.000 1.031 26 V CA -0.937 61.360 62.300 -0.005 0.000 0.871 26 V CB 1.782 33.579 31.823 -0.043 0.000 0.988 26 V HN 0.820 nan 8.190 nan 0.000 0.432 30 V N -1.017 118.972 119.914 0.125 0.000 3.155 30 V HA 0.934 5.055 4.120 0.000 0.000 0.313 30 V C -0.644 175.329 176.094 -0.202 0.000 1.162 30 V CA -1.075 61.272 62.300 0.077 0.000 1.048 30 V CB 1.572 33.414 31.823 0.032 0.000 1.092 30 V HN 1.175 nan 8.190 nan 0.000 0.447 31 L N 2.023 122.985 121.223 -0.435 0.000 2.326 31 L HA 0.530 4.870 4.340 0.000 0.000 0.278 31 L C -0.056 176.644 176.870 -0.284 0.000 1.092 31 L CA 0.525 55.025 54.840 -0.566 0.000 0.810 31 L CB 0.764 42.372 42.059 -0.750 0.000 1.153 31 L HN 0.909 nan 8.230 nan 0.000 0.439 32 D N 2.841 123.086 120.400 -0.258 0.000 2.359 32 D HA 0.068 4.709 4.640 0.000 0.000 0.230 32 D C 0.811 176.944 176.300 -0.278 0.000 1.118 32 D CA -0.316 53.575 54.000 -0.182 0.000 0.844 32 D CB 1.294 42.031 40.800 -0.105 0.000 1.059 32 D HN 0.572 nan 8.370 nan 0.000 0.493 33 Q N 2.397 122.048 119.800 -0.247 0.000 2.170 33 Q HA -0.124 4.216 4.340 0.000 0.000 0.203 33 Q C 1.085 176.974 176.000 -0.184 0.000 0.976 33 Q CA 1.141 56.768 55.803 -0.293 0.000 0.858 33 Q CB -0.299 28.345 28.738 -0.157 0.000 0.907 33 Q HN 0.300 nan 8.270 nan 0.000 0.433 34 S N -0.324 115.317 115.700 -0.099 0.000 2.517 34 S HA 0.031 4.501 4.470 0.000 0.000 0.214 34 S C 0.559 175.156 174.600 -0.004 0.000 0.991 34 S CA 0.379 58.561 58.200 -0.030 0.000 0.906 34 S CB 0.151 63.336 63.200 -0.025 0.000 0.789 34 S HN 0.431 nan 8.310 nan 0.000 0.513 35 D N -0.281 120.111 120.400 -0.015 0.000 2.469 35 D HA 0.194 4.834 4.640 0.000 0.000 0.213 35 D C -0.191 176.153 176.300 0.072 0.000 1.135 35 D CA -0.235 53.779 54.000 0.023 0.000 0.834 35 D CB -0.024 40.784 40.800 0.012 0.000 1.009 35 D HN 0.440 nan 8.370 nan 0.000 0.507 36 H N 0.696 119.753 119.070 -0.022 0.000 2.262 36 H HA -0.198 4.359 4.556 0.000 0.000 0.319 36 H C -0.763 174.553 175.328 -0.019 0.000 0.947 36 H CA 1.129 57.159 56.048 -0.031 0.000 1.060 36 H CB -0.564 29.187 29.762 -0.019 0.000 1.605 36 H HN 0.332 nan 8.280 nan 0.000 0.346 37 E N -0.233 119.965 120.200 -0.003 0.000 2.429 37 E HA 0.709 5.059 4.350 0.000 0.000 0.276 37 E C -0.789 175.755 176.600 -0.094 0.000 0.953 37 E CA -0.728 55.672 56.400 -0.001 0.000 0.787 37 E CB 1.744 31.460 29.700 0.025 0.000 1.307 37 E HN 0.301 nan 8.360 nan 0.000 0.458 38 A N 1.342 124.123 122.820 -0.065 0.000 2.293 38 A HA 0.682 5.002 4.320 0.000 0.000 0.302 38 A C -0.663 176.908 177.584 -0.022 0.000 1.119 38 A CA -0.473 51.514 52.037 -0.083 0.000 0.823 38 A CB 0.453 19.466 19.000 0.023 0.000 1.097 38 A HN 0.604 nan 8.150 nan 0.000 0.491 39 I N 2.007 122.566 120.570 -0.018 0.000 2.465 39 I HA 0.458 4.628 4.170 0.000 0.000 0.291 39 I C -0.784 175.352 176.117 0.031 0.000 1.014 39 I CA -1.144 60.161 61.300 0.009 0.000 1.093 39 I CB 1.168 39.167 38.000 -0.002 0.000 1.267 39 I HN 0.593 nan 8.210 nan 0.000 0.431 40 I N 8.084 128.676 120.570 0.038 0.000 2.581 40 I HA 0.041 4.211 4.170 0.000 0.000 0.285 40 I C 1.308 177.447 176.117 0.037 0.000 1.129 40 I CA 0.365 61.689 61.300 0.041 0.000 1.397 40 I CB 0.656 38.680 38.000 0.040 0.000 1.399 40 I HN 0.658 nan 8.210 nan 0.000 0.537 41 I N 1.135 121.727 120.570 0.037 0.000 3.939 41 I HA 0.381 4.551 4.170 0.000 0.000 0.313 41 I C 0.206 176.350 176.117 0.045 0.000 1.274 41 I CA 0.379 61.701 61.300 0.037 0.000 1.301 41 I CB 0.509 38.528 38.000 0.031 0.000 1.105 41 I HN 0.425 nan 8.210 nan 0.000 0.427 42 D N 0.480 120.911 120.400 0.052 0.000 2.583 42 D HA 0.479 5.120 4.640 0.000 0.000 0.248 42 D C -1.556 174.786 176.300 0.070 0.000 1.209 42 D CA -0.264 53.784 54.000 0.080 0.000 0.848 42 D CB 2.401 43.273 40.800 0.119 0.000 1.431 42 D HN 0.276 nan 8.370 nan 0.000 0.436 43 Q N 0.763 120.620 119.800 0.096 0.000 2.438 43 Q HA 0.502 4.842 4.340 0.000 0.000 0.272 43 Q C -2.107 173.935 176.000 0.070 0.000 0.994 43 Q CA -0.711 55.127 55.803 0.058 0.000 0.887 43 Q CB 1.927 30.696 28.738 0.051 0.000 1.432 43 Q HN 0.252 nan 8.270 nan 0.000 0.392 44 V N 3.556 123.474 119.914 0.006 0.000 2.376 44 V HA 0.328 4.448 4.120 0.000 0.000 0.287 44 V C -0.426 175.672 176.094 0.006 0.000 1.015 44 V CA -0.672 61.628 62.300 -0.000 0.000 0.834 44 V CB 1.510 33.282 31.823 -0.085 0.000 1.001 44 V HN 0.735 nan 8.190 nan 0.000 0.428 45 Q N 2.414 122.227 119.800 0.022 0.000 2.340 45 Q HA 0.346 4.686 4.340 0.000 0.000 0.249 45 Q C 0.478 176.487 176.000 0.015 0.000 0.957 45 Q CA -0.471 55.347 55.803 0.024 0.000 0.882 45 Q CB 1.548 30.303 28.738 0.028 0.000 1.235 45 Q HN 0.988 nan 8.270 nan 0.000 0.439 46 C N -0.144 119.174 119.300 0.031 0.000 2.640 46 C HA 0.344 4.804 4.460 0.000 0.000 0.330 46 C C 1.731 176.710 174.990 -0.018 0.000 1.416 46 C CA 0.199 59.224 59.018 0.012 0.000 2.396 46 C CB -0.159 27.637 27.740 0.093 0.000 2.330 46 C HN 1.004 nan 8.230 nan 0.000 0.704 47 T N -3.307 111.180 114.554 -0.111 0.000 3.044 47 T HA 0.198 4.548 4.350 0.000 0.000 0.260 47 T C 0.503 175.140 174.700 -0.105 0.000 1.019 47 T CA -0.020 62.019 62.100 -0.102 0.000 0.921 47 T CB -0.678 68.124 68.868 -0.110 0.000 1.053 47 T HN 0.812 nan 8.240 nan 0.000 0.533 48 H N 1.411 120.488 119.070 0.012 0.000 2.972 48 H HA 0.156 4.712 4.556 0.000 0.000 0.343 48 H C 1.050 176.383 175.328 0.009 0.000 1.054 48 H CA -0.180 55.875 56.048 0.011 0.000 1.412 48 H CB 0.584 30.355 29.762 0.015 0.000 1.385 48 H HN 0.268 nan 8.280 nan 0.000 0.600 54 A N 2.865 125.690 122.820 0.009 0.000 2.483 54 A HA 0.647 4.968 4.320 0.000 0.000 0.238 54 A C -1.836 175.760 177.584 0.020 0.000 1.070 54 A CA -0.679 51.364 52.037 0.011 0.000 0.770 54 A CB -0.311 18.697 19.000 0.013 0.000 1.008 54 A HN 0.441 nan 8.150 nan 0.000 0.497 55 P HA 0.390 nan 4.420 nan 0.000 0.281 55 P C -0.387 176.930 177.300 0.028 0.000 1.264 55 P CA -0.532 62.582 63.100 0.024 0.000 0.824 55 P CB 0.706 32.419 31.700 0.022 0.000 1.092 56 I N 0.494 121.082 120.570 0.030 0.000 2.815 56 I HA 0.063 4.233 4.170 0.000 0.000 0.291 56 I C 1.787 177.921 176.117 0.028 0.000 1.209 56 I CA 1.705 63.024 61.300 0.032 0.000 1.431 56 I CB -0.535 37.485 38.000 0.033 0.000 1.351 56 I HN 0.817 nan 8.210 nan 0.000 0.585 57 G N 3.966 112.783 108.800 0.029 0.000 2.253 57 G HA2 -0.215 3.745 3.960 0.000 0.000 0.251 57 G HA3 -0.215 3.745 3.960 0.000 0.000 0.251 57 G C 0.686 175.603 174.900 0.029 0.000 0.998 57 G CA -0.074 45.042 45.100 0.027 0.000 0.621 57 G HN 1.059 nan 8.290 nan 0.000 0.524 58 G N 0.149 108.968 108.800 0.032 0.000 2.484 58 G HA2 0.439 4.400 3.960 0.000 0.000 0.235 58 G HA3 0.439 4.400 3.960 0.000 0.000 0.235 58 G C -0.061 174.865 174.900 0.043 0.000 1.282 58 G CA 0.493 45.616 45.100 0.038 0.000 0.857 58 G HN 0.417 nan 8.290 nan 0.000 0.571 59 K N 0.022 120.454 120.400 0.053 0.000 2.164 59 K HA 0.632 4.952 4.320 0.000 0.000 0.258 59 K C -0.220 176.419 176.600 0.064 0.000 0.951 59 K CA -0.347 55.970 56.287 0.050 0.000 0.844 59 K CB 1.700 34.232 32.500 0.053 0.000 1.099 59 K HN 0.321 nan 8.250 nan 0.000 0.435 60 L N 4.738 125.981 121.223 0.033 0.000 2.365 60 L HA 0.584 4.925 4.340 0.000 0.000 0.273 60 L C -2.094 174.728 176.870 -0.079 0.000 1.000 60 L CA -2.072 52.760 54.840 -0.015 0.000 0.819 60 L CB 2.169 44.235 42.059 0.012 0.000 1.284 60 L HN 0.542 nan 8.230 nan 0.000 0.418 64 A N 1.197 123.709 122.820 -0.514 0.000 2.600 64 A HA 0.441 4.761 4.320 0.000 0.000 0.252 64 A C 0.638 177.993 177.584 -0.380 0.000 1.200 64 A CA 0.530 52.260 52.037 -0.512 0.000 0.981 64 A CB 0.390 18.969 19.000 -0.701 0.000 1.207 64 A HN 0.488 nan 8.150 nan 0.000 0.577 65 S N -1.946 113.579 115.700 -0.291 0.000 2.638 65 S HA 0.627 5.097 4.470 0.000 0.000 0.302 65 S C 1.214 175.782 174.600 -0.053 0.000 1.096 65 S CA 0.103 58.202 58.200 -0.169 0.000 0.953 65 S CB 1.263 64.358 63.200 -0.174 0.000 1.107 65 S HN 0.631 nan 8.310 nan 0.000 0.503 66 G N 1.120 109.922 108.800 0.003 0.000 2.511 66 G HA2 -0.049 3.911 3.960 0.000 0.000 0.216 66 G HA3 -0.049 3.911 3.960 0.000 0.000 0.216 66 G C 1.567 176.494 174.900 0.045 0.000 1.218 66 G CA 1.002 46.134 45.100 0.054 0.000 0.788 66 G HN 1.221 nan 8.290 nan 0.000 0.560 67 A N 0.784 123.632 122.820 0.047 0.000 1.908 67 A HA 0.101 4.421 4.320 0.000 0.000 0.218 67 A C 2.722 180.412 177.584 0.178 0.000 1.181 67 A CA 2.328 54.409 52.037 0.073 0.000 0.627 67 A CB -1.203 17.863 19.000 0.111 0.000 0.818 67 A HN 0.634 nan 8.150 nan 0.000 0.445 68 G N -0.387 108.489 108.800 0.127 0.000 2.433 68 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 68 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 68 G C 1.680 176.677 174.900 0.161 0.000 1.186 68 G CA 1.097 46.285 45.100 0.147 0.000 0.779 68 G HN 0.569 nan 8.290 nan 0.000 0.543 69 K N 0.633 121.083 120.400 0.084 0.000 2.148 69 K HA 0.118 4.438 4.320 0.000 0.000 0.204 69 K C 2.935 179.580 176.600 0.076 0.000 1.050 69 K CA 0.711 57.044 56.287 0.076 0.000 0.942 69 K CB -0.173 32.351 32.500 0.040 0.000 0.724 69 K HN 0.268 nan 8.250 nan 0.000 0.446 70 A N 1.278 124.125 122.820 0.044 0.000 1.873 70 A HA -0.191 4.129 4.320 0.000 0.000 0.218 70 A C 1.943 179.497 177.584 -0.050 0.000 1.193 70 A CA 1.489 53.502 52.037 -0.041 0.000 0.629 70 A CB -0.741 18.171 19.000 -0.146 0.000 0.826 70 A HN 0.173 nan 8.150 nan 0.000 0.447 71 F N -1.051 118.887 119.950 -0.020 0.000 2.113 71 F HA -0.089 4.438 4.527 0.000 0.000 0.297 71 F C 2.082 177.898 175.800 0.027 0.000 1.103 71 F CA 1.445 59.432 58.000 -0.022 0.000 1.248 71 F CB -0.614 38.375 39.000 -0.019 0.000 0.999 71 F HN 0.198 nan 8.300 nan 0.000 0.475 72 L N 0.152 121.526 121.223 0.252 0.000 2.127 72 L HA -0.120 4.220 4.340 0.000 0.000 0.211 72 L C 2.329 179.270 176.870 0.118 0.000 1.089 72 L CA 1.743 56.682 54.840 0.164 0.000 0.757 72 L CB -1.100 41.033 42.059 0.123 0.000 0.899 72 L HN 0.089 nan 8.230 nan 0.000 0.434 73 A N -1.806 121.075 122.820 0.100 0.000 2.121 73 A HA -0.129 4.191 4.320 0.000 0.000 0.218 73 A C 1.895 179.539 177.584 0.101 0.000 1.154 73 A CA 1.221 53.305 52.037 0.078 0.000 0.679 73 A CB -0.222 18.812 19.000 0.056 0.000 0.795 73 A HN 0.580 nan 8.150 nan 0.000 0.458 74 Q N -1.092 118.789 119.800 0.135 0.000 2.214 74 Q HA 0.353 4.693 4.340 0.000 0.000 0.229 74 Q C 0.004 176.116 176.000 0.187 0.000 0.835 74 Q CA 0.053 55.966 55.803 0.184 0.000 0.953 74 Q CB 0.326 29.195 28.738 0.218 0.000 1.131 74 Q HN 0.573 nan 8.270 nan 0.000 0.501 75 L N 1.527 122.849 121.223 0.166 0.000 2.439 75 L HA 0.252 4.592 4.340 0.000 0.000 0.259 75 L C 0.895 177.831 176.870 0.110 0.000 1.129 75 L CA -0.572 54.360 54.840 0.153 0.000 0.803 75 L CB 0.769 42.930 42.059 0.171 0.000 1.161 75 L HN -0.008 nan 8.230 nan 0.000 0.462 76 S N -0.505 115.253 115.700 0.097 0.000 2.576 76 S HA -0.036 4.434 4.470 0.000 0.000 0.272 76 S C 0.873 175.500 174.600 0.046 0.000 1.352 76 S CA -0.221 58.020 58.200 0.069 0.000 1.021 76 S CB 1.063 64.300 63.200 0.061 0.000 0.887 76 S HN 0.708 nan 8.310 nan 0.000 0.542 77 E N 0.929 121.147 120.200 0.031 0.000 2.160 77 E HA -0.251 4.100 4.350 0.000 0.000 0.195 77 E C 1.818 178.417 176.600 -0.003 0.000 0.991 77 E CA 1.971 58.377 56.400 0.010 0.000 0.810 77 E CB -0.324 29.381 29.700 0.009 0.000 0.742 77 E HN 0.826 nan 8.360 nan 0.000 0.466 78 E N 0.289 120.496 120.200 0.013 0.000 2.152 78 E HA -0.229 4.121 4.350 0.000 0.000 0.192 78 E C 1.892 178.495 176.600 0.006 0.000 0.983 78 E CA 1.179 57.585 56.400 0.010 0.000 0.818 78 E CB -0.096 29.617 29.700 0.022 0.000 0.758 78 E HN 0.520 nan 8.360 nan 0.000 0.467 79 Q N 0.224 120.042 119.800 0.030 0.000 2.083 79 Q HA -0.071 4.269 4.340 0.000 0.000 0.198 79 Q C 2.454 178.406 176.000 -0.081 0.000 0.969 79 Q CA 1.482 57.318 55.803 0.055 0.000 0.838 79 Q CB 0.107 28.936 28.738 0.152 0.000 0.900 79 Q HN 0.153 nan 8.270 nan 0.000 0.436 80 V N 0.641 120.518 119.914 -0.062 0.000 2.295 80 V HA -0.274 3.846 4.120 0.000 0.000 0.246 80 V C 2.179 178.157 176.094 -0.192 0.000 1.049 80 V CA 2.207 64.437 62.300 -0.116 0.000 1.024 80 V CB -0.867 30.922 31.823 -0.057 0.000 0.648 80 V HN 0.426 nan 8.190 nan 0.000 0.447 81 T N -0.636 113.816 114.554 -0.170 0.000 2.708 81 T HA -0.253 4.097 4.350 0.000 0.000 0.266 81 T C 1.983 176.522 174.700 -0.269 0.000 1.037 81 T CA 1.865 63.807 62.100 -0.264 0.000 1.146 81 T CB -0.219 68.566 68.868 -0.139 0.000 0.865 81 T HN 0.414 nan 8.240 nan 0.000 0.435 82 K N 0.486 120.798 120.400 -0.147 0.000 2.063 82 K HA -0.100 4.220 4.320 0.000 0.000 0.208 82 K C 2.295 178.781 176.600 -0.189 0.000 1.048 82 K CA 1.161 57.388 56.287 -0.101 0.000 0.928 82 K CB -0.356 32.120 32.500 -0.040 0.000 0.713 82 K HN 0.237 nan 8.250 nan 0.000 0.442 83 L N 1.199 122.197 121.223 -0.376 0.000 1.989 83 L HA -0.208 4.132 4.340 0.000 0.000 0.211 83 L C 2.036 178.770 176.870 -0.227 0.000 1.071 83 L CA 1.600 56.193 54.840 -0.412 0.000 0.749 83 L CB -0.361 41.390 42.059 -0.514 0.000 0.890 83 L HN 0.200 nan 8.230 nan 0.000 0.431 84 L N -1.032 120.035 121.223 -0.260 0.000 2.042 84 L HA -0.268 4.072 4.340 0.000 0.000 0.210 84 L C 2.440 179.237 176.870 -0.123 0.000 1.076 84 L CA 1.934 56.627 54.840 -0.244 0.000 0.749 84 L CB -0.603 41.217 42.059 -0.398 0.000 0.893 84 L HN 0.462 nan 8.230 nan 0.000 0.432 85 H N -1.779 117.244 119.070 -0.078 0.000 2.431 85 H HA 0.066 4.622 4.556 0.000 0.000 0.295 85 H C 2.254 177.551 175.328 -0.052 0.000 1.038 85 H CA 0.302 56.315 56.048 -0.059 0.000 1.360 85 H CB 0.397 30.132 29.762 -0.046 0.000 1.433 85 H HN 0.182 nan 8.280 nan 0.000 0.536 86 R N 0.352 120.888 120.500 0.060 0.000 2.090 86 R HA -0.005 4.335 4.340 0.000 0.000 0.219 86 R C 1.945 178.250 176.300 0.007 0.000 1.100 86 R CA 0.844 56.961 56.100 0.029 0.000 0.991 86 R CB 0.165 30.480 30.300 0.025 0.000 0.893 86 R HN 0.028 nan 8.270 nan 0.000 0.443 87 K N 0.106 120.496 120.400 -0.016 0.000 2.168 87 K HA 0.096 4.416 4.320 0.000 0.000 0.201 87 K C 0.298 176.878 176.600 -0.034 0.000 1.049 87 K CA 1.114 57.395 56.287 -0.011 0.000 0.974 87 K CB 0.265 32.764 32.500 -0.002 0.000 0.792 87 K HN 0.277 nan 8.250 nan 0.000 0.463 88 G N -0.015 108.743 108.800 -0.070 0.000 2.730 88 G HA2 -0.181 3.779 3.960 0.000 0.000 0.686 88 G HA3 -0.181 3.779 3.960 0.000 0.000 0.686 88 G C -0.924 173.837 174.900 -0.232 0.000 1.343 88 G CA -0.298 44.741 45.100 -0.101 0.000 0.826 88 G HN 0.161 nan 8.290 nan 0.000 0.582 89 L N 1.676 122.716 121.223 -0.305 0.000 2.494 89 L HA 0.286 4.627 4.340 0.000 0.000 0.251 89 L C 0.804 177.503 176.870 -0.285 0.000 1.119 89 L CA -0.963 53.480 54.840 -0.663 0.000 1.026 89 L CB 0.501 42.289 42.059 -0.452 0.000 1.370 89 L HN 0.734 nan 8.230 nan 0.000 0.426 90 H N 2.640 121.585 119.070 -0.209 0.000 3.034 90 H HA 0.195 4.751 4.556 0.000 0.000 0.324 90 H C 0.171 175.462 175.328 -0.062 0.000 1.015 90 H CA -0.353 55.612 56.048 -0.138 0.000 1.429 90 H CB 1.024 30.623 29.762 -0.272 0.000 1.429 90 H HN 0.571 nan 8.280 nan 0.000 0.585 91 A N 6.024 128.498 122.820 -0.577 0.000 2.544 91 A HA 0.127 4.448 4.320 0.000 0.000 0.301 91 A C 0.127 177.194 177.584 -0.862 0.000 1.368 91 A CA -0.415 51.328 52.037 -0.489 0.000 1.045 91 A CB -0.759 18.125 19.000 -0.193 0.000 1.129 91 A HN 0.896 nan 8.150 nan 0.000 0.540 92 Y N 2.289 122.280 120.300 -0.516 0.000 2.220 92 Y HA -0.035 4.516 4.550 0.000 0.000 0.291 92 Y C 1.861 177.691 175.900 -0.118 0.000 1.129 92 Y CA 1.831 59.787 58.100 -0.241 0.000 1.161 92 Y CB 0.026 38.463 38.460 -0.038 0.000 0.997 92 Y HN 0.694 nan 8.280 nan 0.000 0.522 93 T N -3.963 110.594 114.554 0.005 0.000 2.812 93 T HA 0.143 4.493 4.350 0.000 0.000 0.294 93 T C 0.667 175.301 174.700 -0.109 0.000 1.159 93 T CA -0.432 61.628 62.100 -0.067 0.000 1.008 93 T CB 0.992 69.735 68.868 -0.208 0.000 1.289 93 T HN 0.423 nan 8.240 nan 0.000 0.514 94 H N -0.195 118.875 119.070 0.001 0.000 2.541 94 H HA 0.082 4.638 4.556 0.000 0.000 0.289 94 H C 1.420 176.741 175.328 -0.012 0.000 1.054 94 H CA 1.234 57.278 56.048 -0.006 0.000 1.250 94 H CB -0.436 29.322 29.762 -0.007 0.000 1.369 94 H HN 0.715 nan 8.280 nan 0.000 0.578 95 A N 1.122 123.676 122.820 -0.444 0.000 2.252 95 A HA 0.115 4.435 4.320 0.000 0.000 0.213 95 A C 1.009 178.509 177.584 -0.140 0.000 1.188 95 A CA -0.043 51.841 52.037 -0.254 0.000 0.863 95 A CB -0.125 18.672 19.000 -0.338 0.000 0.893 95 A HN 0.330 nan 8.150 nan 0.000 0.495 96 T N 1.869 116.358 114.554 -0.108 0.000 2.905 96 T HA 0.237 4.587 4.350 0.000 0.000 0.299 96 T C 0.127 174.846 174.700 0.032 0.000 1.024 96 T CA 0.344 62.431 62.100 -0.021 0.000 1.151 96 T CB 0.037 68.923 68.868 0.031 0.000 0.987 96 T HN 0.254 nan 8.240 nan 0.000 0.535 97 L N 4.544 125.807 121.223 0.067 0.000 2.433 97 L HA 0.164 4.505 4.340 0.000 0.000 0.284 97 L C 1.444 178.403 176.870 0.148 0.000 1.120 97 L CA -0.395 54.509 54.840 0.107 0.000 0.879 97 L CB 0.045 42.161 42.059 0.095 0.000 1.232 97 L HN 0.636 nan 8.230 nan 0.000 0.454 98 V N -0.838 119.135 119.914 0.099 0.000 3.661 98 V HA 0.147 4.267 4.120 0.000 0.000 0.271 98 V C 0.971 177.070 176.094 0.009 0.000 1.315 98 V CA 0.065 62.390 62.300 0.043 0.000 1.072 98 V CB 0.825 32.660 31.823 0.022 0.000 0.830 98 V HN 0.631 nan 8.190 nan 0.000 0.443 99 S N 1.328 117.044 115.700 0.027 0.000 2.457 99 S HA 0.516 4.986 4.470 0.000 0.000 0.289 99 S C -1.265 173.294 174.600 -0.067 0.000 1.163 99 S CA -0.984 57.185 58.200 -0.051 0.000 1.078 99 S CB 1.452 64.564 63.200 -0.145 0.000 0.987 99 S HN 0.201 nan 8.310 nan 0.000 0.482 100 P HA -0.117 nan 4.420 nan 0.000 0.216 100 P C 1.543 178.801 177.300 -0.070 0.000 1.150 100 P CA 0.629 63.691 63.100 -0.063 0.000 0.843 100 P CB 0.081 31.748 31.700 -0.056 0.000 0.787 101 V N -0.519 119.316 119.914 -0.132 0.000 2.307 101 V HA -0.242 3.878 4.120 0.000 0.000 0.245 101 V C 2.377 178.423 176.094 -0.080 0.000 1.045 101 V CA 1.917 64.133 62.300 -0.140 0.000 1.024 101 V CB -1.122 30.593 31.823 -0.181 0.000 0.651 101 V HN 0.206 nan 8.190 nan 0.000 0.449 102 H N -1.156 117.915 119.070 0.002 0.000 2.423 102 H HA -0.068 4.488 4.556 0.000 0.000 0.297 102 H C 2.027 177.357 175.328 0.004 0.000 1.075 102 H CA 1.558 57.608 56.048 0.003 0.000 1.342 102 H CB -0.333 29.430 29.762 0.003 0.000 1.395 102 H HN 0.334 nan 8.280 nan 0.000 0.530 103 L N 1.481 122.765 121.223 0.101 0.000 2.017 103 L HA -0.118 4.222 4.340 0.000 0.000 0.208 103 L C 2.080 178.976 176.870 0.043 0.000 1.073 103 L CA 1.748 56.628 54.840 0.067 0.000 0.745 103 L CB -0.396 41.693 42.059 0.051 0.000 0.894 103 L HN -0.048 nan 8.230 nan 0.000 0.432 104 K N -0.714 119.699 120.400 0.023 0.000 2.097 104 K HA -0.230 4.090 4.320 0.000 0.000 0.206 104 K C 2.043 178.657 176.600 0.024 0.000 1.049 104 K CA 1.498 57.793 56.287 0.013 0.000 0.933 104 K CB -0.129 32.368 32.500 -0.004 0.000 0.717 104 K HN 0.316 nan 8.250 nan 0.000 0.442 105 E N 1.617 121.841 120.200 0.039 0.000 2.047 105 E HA -0.215 4.135 4.350 0.000 0.000 0.191 105 E C 1.520 178.139 176.600 0.032 0.000 0.987 105 E CA 1.826 58.250 56.400 0.041 0.000 0.799 105 E CB -0.314 29.427 29.700 0.069 0.000 0.752 105 E HN 0.212 nan 8.360 nan 0.000 0.449 106 D N -0.572 119.852 120.400 0.040 0.000 2.133 106 D HA -0.165 4.475 4.640 0.000 0.000 0.195 106 D C 1.927 178.236 176.300 0.015 0.000 0.997 106 D CA 1.631 55.645 54.000 0.024 0.000 0.840 106 D CB -0.103 40.713 40.800 0.026 0.000 0.947 106 D HN 0.297 nan 8.370 nan 0.000 0.452 107 L N -0.143 121.093 121.223 0.022 0.000 2.093 107 L HA -0.085 4.255 4.340 0.000 0.000 0.208 107 L C 2.631 179.507 176.870 0.010 0.000 1.085 107 L CA 1.009 55.861 54.840 0.020 0.000 0.755 107 L CB -0.639 41.438 42.059 0.030 0.000 0.904 107 L HN 0.086 nan 8.230 nan 0.000 0.435 108 A N -0.479 122.346 122.820 0.009 0.000 1.877 108 A HA -0.206 4.114 4.320 0.000 0.000 0.216 108 A C 2.296 179.871 177.584 -0.015 0.000 1.186 108 A CA 1.224 53.262 52.037 0.002 0.000 0.620 108 A CB -0.396 18.607 19.000 0.006 0.000 0.822 108 A HN 0.356 nan 8.150 nan 0.000 0.443 109 Q N -0.229 119.559 119.800 -0.020 0.000 2.077 109 Q HA -0.159 4.181 4.340 0.000 0.000 0.206 109 Q C 2.250 178.191 176.000 -0.098 0.000 0.989 109 Q CA 2.179 57.954 55.803 -0.048 0.000 0.853 109 Q CB -1.399 27.319 28.738 -0.034 0.000 0.907 109 Q HN 0.685 nan 8.270 nan 0.000 0.418 110 T N 1.287 115.790 114.554 -0.085 0.000 2.624 110 T HA -0.204 4.146 4.350 0.000 0.000 0.268 110 T C 1.909 176.554 174.700 -0.091 0.000 1.041 110 T CA 1.660 63.693 62.100 -0.113 0.000 1.159 110 T CB -0.205 68.642 68.868 -0.035 0.000 0.863 110 T HN 0.306 nan 8.240 nan 0.000 0.434 111 R N 0.746 121.225 120.500 -0.036 0.000 2.091 111 R HA -0.074 4.266 4.340 0.000 0.000 0.238 111 R C 2.629 178.909 176.300 -0.033 0.000 1.136 111 R CA 1.385 57.478 56.100 -0.012 0.000 0.959 111 R CB -0.168 30.136 30.300 0.006 0.000 0.856 111 R HN 0.415 nan 8.270 nan 0.000 0.437 112 K N 0.279 120.648 120.400 -0.051 0.000 2.001 112 K HA -0.154 4.166 4.320 0.000 0.000 0.208 112 K C 2.168 178.728 176.600 -0.066 0.000 1.048 112 K CA 1.574 57.832 56.287 -0.049 0.000 0.932 112 K CB -0.102 32.371 32.500 -0.045 0.000 0.715 112 K HN 0.225 nan 8.250 nan 0.000 0.437 113 R N -0.276 120.141 120.500 -0.138 0.000 2.193 113 R HA 0.015 4.355 4.340 0.000 0.000 0.213 113 R C 1.039 177.273 176.300 -0.109 0.000 1.055 113 R CA 1.282 57.273 56.100 -0.182 0.000 0.995 113 R CB 0.112 30.170 30.300 -0.404 0.000 0.893 113 R HN 0.287 nan 8.270 nan 0.000 0.459 114 G N 0.401 109.144 108.800 -0.095 0.000 2.159 114 G HA2 -0.276 3.684 3.960 0.000 0.000 0.227 114 G HA3 -0.276 3.684 3.960 0.000 0.000 0.227 114 G C -0.232 174.755 174.900 0.145 0.000 0.986 114 G CA 0.354 45.483 45.100 0.049 0.000 0.651 114 G HN 0.632 nan 8.290 nan 0.000 0.523 115 Y N -0.586 119.730 120.300 0.028 0.000 2.552 115 Y HA 0.753 5.303 4.550 0.000 0.000 0.337 115 Y C -0.048 175.883 175.900 0.053 0.000 1.094 115 Y CA -1.058 57.058 58.100 0.027 0.000 1.028 115 Y CB 0.554 39.025 38.460 0.018 0.000 1.321 115 Y HN 0.694 nan 8.280 nan 0.000 0.456 116 S N 2.252 118.066 115.700 0.190 0.000 2.652 116 S HA 0.732 5.202 4.470 0.000 0.000 0.270 116 S C -1.190 173.643 174.600 0.388 0.000 1.243 116 S CA -0.393 57.911 58.200 0.174 0.000 0.999 116 S CB 1.626 64.890 63.200 0.107 0.000 0.973 116 S HN 0.903 nan 8.310 nan 0.000 0.544 117 F N 1.764 121.780 119.950 0.111 0.000 2.831 117 F HA 0.375 4.902 4.527 0.000 0.000 0.346 117 F C -1.355 174.468 175.800 0.039 0.000 1.224 117 F CA -1.638 56.431 58.000 0.116 0.000 1.048 117 F CB 1.314 40.415 39.000 0.169 0.000 1.339 117 F HN 0.764 nan 8.300 nan 0.000 0.514 118 D N 4.074 124.459 120.400 -0.025 0.000 2.365 118 D HA 0.143 4.783 4.640 0.000 0.000 0.237 118 D C -0.885 175.121 176.300 -0.490 0.000 1.190 118 D CA 0.219 54.078 54.000 -0.234 0.000 0.867 118 D CB 0.657 41.405 40.800 -0.087 0.000 1.050 118 D HN 0.424 nan 8.370 nan 0.000 0.491 119 D N 3.900 123.846 120.400 -0.756 0.000 2.505 119 D HA 0.108 4.748 4.640 0.000 0.000 0.242 119 D C -0.270 175.823 176.300 -0.345 0.000 1.136 119 D CA -0.231 53.318 54.000 -0.751 0.000 0.954 119 D CB -0.255 39.890 40.800 -1.092 0.000 1.002 119 D HN 0.545 nan 8.370 nan 0.000 0.512 120 E N 1.226 121.293 120.200 -0.221 0.000 2.539 120 E HA -0.272 4.078 4.350 0.000 0.000 0.253 120 E C 0.381 176.862 176.600 -0.199 0.000 1.145 120 E CA 0.514 56.814 56.400 -0.167 0.000 0.738 120 E CB -0.715 28.907 29.700 -0.128 0.000 1.308 120 E HN 0.640 nan 8.360 nan 0.000 0.409 121 E N -0.960 119.128 120.200 -0.186 0.000 2.340 121 E HA -0.069 4.282 4.350 0.000 0.000 0.194 121 E C 1.697 178.241 176.600 -0.093 0.000 0.996 121 E CA 0.475 56.780 56.400 -0.157 0.000 0.869 121 E CB 0.102 29.697 29.700 -0.175 0.000 0.835 121 E HN 0.280 nan 8.360 nan 0.000 0.493 122 H N -0.107 118.802 119.070 -0.268 0.000 2.506 122 H HA 0.421 4.977 4.556 0.000 0.000 0.289 122 H C -0.475 174.688 175.328 -0.274 0.000 1.009 122 H CA 0.910 56.694 56.048 -0.440 0.000 1.303 122 H CB 0.698 30.190 29.762 -0.451 0.000 1.453 122 H HN 0.054 nan 8.280 nan 0.000 0.526 123 A N 0.338 123.076 122.820 -0.138 0.000 2.566 123 A HA 0.432 4.752 4.320 0.000 0.000 0.297 123 A C -1.150 176.384 177.584 -0.082 0.000 1.059 123 A CA -0.753 51.202 52.037 -0.137 0.000 0.691 123 A CB 0.649 19.508 19.000 -0.234 0.000 1.282 123 A HN 0.176 nan 8.150 nan 0.000 0.401 124 L N 1.854 123.053 121.223 -0.039 0.000 2.499 124 L HA 0.367 4.708 4.340 0.000 0.000 0.273 124 L C 1.591 178.448 176.870 -0.021 0.000 1.195 124 L CA 1.531 56.366 54.840 -0.009 0.000 0.882 124 L CB 0.289 42.369 42.059 0.034 0.000 1.133 124 L HN 1.574 nan 8.230 nan 0.000 0.483 125 G N 2.912 111.701 108.800 -0.017 0.000 2.179 125 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 125 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 125 G C -0.373 174.505 174.900 -0.037 0.000 0.977 125 G CA 0.104 45.190 45.100 -0.022 0.000 0.641 125 G HN 0.450 nan 8.290 nan 0.000 0.533 126 L N 1.007 122.199 121.223 -0.052 0.000 2.295 126 L HA 0.861 5.201 4.340 0.000 0.000 0.285 126 L C 0.326 177.168 176.870 -0.047 0.000 1.035 126 L CA -0.910 53.898 54.840 -0.052 0.000 0.806 126 L CB 1.020 43.035 42.059 -0.074 0.000 1.214 126 L HN 0.225 nan 8.230 nan 0.000 0.426 127 R N 3.573 124.063 120.500 -0.017 0.000 2.740 127 R HA 0.803 5.143 4.340 0.000 0.000 0.282 127 R C -1.465 174.874 176.300 0.065 0.000 0.969 127 R CA -0.612 55.510 56.100 0.035 0.000 0.918 127 R CB 1.768 32.136 30.300 0.113 0.000 1.175 127 R HN 0.682 nan 8.270 nan 0.000 0.464 128 C N 2.451 121.826 119.300 0.126 0.000 2.888 128 C HA 0.584 5.044 4.460 0.000 0.000 0.308 128 C C -1.201 173.937 174.990 0.247 0.000 1.213 128 C CA -0.944 58.160 59.018 0.143 0.000 1.461 128 C CB 1.375 29.169 27.740 0.089 0.000 1.934 128 C HN 0.592 nan 8.230 nan 0.000 0.474 129 L N 2.400 123.743 121.223 0.202 0.000 2.362 129 L HA 0.912 5.252 4.340 0.000 0.000 0.271 129 L C 0.222 177.172 176.870 0.133 0.000 1.002 129 L CA 0.107 55.069 54.840 0.203 0.000 0.818 129 L CB 1.632 43.751 42.059 0.100 0.000 1.298 129 L HN 0.971 nan 8.230 nan 0.000 0.420 130 A N 1.908 124.813 122.820 0.142 0.000 2.587 130 A HA 1.016 5.336 4.320 0.000 0.000 0.293 130 A C -1.581 176.033 177.584 0.051 0.000 1.087 130 A CA -0.151 51.920 52.037 0.056 0.000 0.692 130 A CB 1.865 20.871 19.000 0.011 0.000 1.291 130 A HN 0.853 nan 8.150 nan 0.000 0.407 131 A N -0.312 122.483 122.820 -0.040 0.000 2.539 131 A HA 0.669 4.989 4.320 0.000 0.000 0.296 131 A C -0.501 176.944 177.584 -0.230 0.000 1.073 131 A CA -0.405 51.596 52.037 -0.062 0.000 0.700 131 A CB 0.699 19.707 19.000 0.013 0.000 1.296 131 A HN 1.339 nan 8.150 nan 0.000 0.405 132 C N 1.025 120.143 119.300 -0.303 0.000 2.443 132 C HA 0.629 5.089 4.460 0.000 0.000 0.369 132 C C -0.018 174.610 174.990 -0.603 0.000 1.241 132 C CA -0.369 58.254 59.018 -0.658 0.000 2.413 132 C CB -0.032 27.121 27.740 -0.978 0.000 2.451 132 C HN 0.575 nan 8.230 nan 0.000 0.595 133 I N 2.003 122.093 120.570 -0.799 0.000 2.377 133 I HA 0.472 4.642 4.170 0.000 0.000 0.293 133 I C -0.285 175.326 176.117 -0.844 0.000 0.987 133 I CA -1.126 59.769 61.300 -0.675 0.000 1.185 133 I CB 0.306 37.815 38.000 -0.819 0.000 1.341 133 I HN 0.424 nan 8.210 nan 0.000 0.455 134 F N 4.292 124.130 119.950 -0.187 0.000 2.480 134 F HA 0.403 4.930 4.527 0.000 0.000 0.329 134 F C 0.647 176.559 175.800 0.187 0.000 1.091 134 F CA -0.809 57.211 58.000 0.033 0.000 0.972 134 F CB 1.331 40.353 39.000 0.037 0.000 1.150 134 F HN 0.507 nan 8.300 nan 0.000 0.467 135 D N 0.863 121.507 120.400 0.406 0.000 2.511 135 D HA 0.065 4.705 4.640 0.000 0.000 0.276 135 D C 1.012 177.431 176.300 0.199 0.000 1.220 135 D CA -0.405 53.657 54.000 0.103 0.000 1.077 135 D CB 0.191 40.860 40.800 -0.218 0.000 1.126 135 D HN 0.606 nan 8.370 nan 0.000 0.583 136 E N -0.503 119.776 120.200 0.132 0.000 2.338 136 E HA -0.231 4.119 4.350 0.000 0.000 0.197 136 E C 0.798 177.316 176.600 -0.137 0.000 1.007 136 E CA 1.072 57.461 56.400 -0.018 0.000 0.849 136 E CB -0.550 29.084 29.700 -0.109 0.000 0.774 136 E HN 0.523 nan 8.360 nan 0.000 0.506 137 H N 0.956 120.109 119.070 0.138 0.000 2.539 137 H HA 0.268 4.824 4.556 0.000 0.000 0.267 137 H C 0.257 175.665 175.328 0.134 0.000 0.982 137 H CA 0.505 56.621 56.048 0.113 0.000 1.146 137 H CB 0.202 30.022 29.762 0.098 0.000 1.382 137 H HN 0.048 nan 8.280 nan 0.000 0.577 138 R N 0.986 121.629 120.500 0.238 0.000 3.641 138 R HA -0.144 4.196 4.340 0.000 0.000 0.286 138 R C -0.545 176.015 176.300 0.433 0.000 1.153 138 R CA 0.416 56.667 56.100 0.252 0.000 0.775 138 R CB -1.813 28.530 30.300 0.072 0.000 1.215 138 R HN 0.356 nan 8.270 nan 0.000 0.474 139 E N 1.162 121.621 120.200 0.431 0.000 2.216 139 E HA 0.229 4.579 4.350 0.000 0.000 0.279 139 E C -2.180 174.598 176.600 0.295 0.000 0.997 139 E CA -2.080 54.536 56.400 0.360 0.000 0.817 139 E CB 1.213 31.075 29.700 0.271 0.000 1.096 139 E HN -0.015 nan 8.360 nan 0.000 0.393 140 P HA 0.070 nan 4.420 nan 0.000 0.282 140 P C -0.272 177.099 177.300 0.118 0.000 1.274 140 P CA -0.040 62.868 63.100 -0.320 0.000 0.770 140 P CB -0.058 31.454 31.700 -0.312 0.000 0.867 141 F N 1.684 121.584 119.950 -0.083 0.000 2.706 141 F HA 0.763 5.290 4.527 0.000 0.000 0.313 141 F C -0.034 175.837 175.800 0.119 0.000 1.096 141 F CA -0.731 57.299 58.000 0.050 0.000 1.219 141 F CB 0.383 39.352 39.000 -0.053 0.000 1.051 141 F HN 0.394 nan 8.300 nan 0.000 0.568 142 A N 0.763 123.396 122.820 -0.312 0.000 2.566 142 A HA 0.864 5.184 4.320 0.000 0.000 0.290 142 A C -1.731 175.458 177.584 -0.659 0.000 1.071 142 A CA -0.380 51.511 52.037 -0.243 0.000 0.658 142 A CB 0.608 19.345 19.000 -0.439 0.000 1.285 142 A HN 1.020 nan 8.150 nan 0.000 0.427 143 A N 0.287 122.818 122.820 -0.481 0.000 2.517 143 A HA 0.735 5.055 4.320 0.000 0.000 0.297 143 A C -1.190 176.250 177.584 -0.241 0.000 1.050 143 A CA -0.304 51.411 52.037 -0.536 0.000 0.694 143 A CB 0.803 19.355 19.000 -0.746 0.000 1.277 143 A HN 0.939 nan 8.150 nan 0.000 0.400 144 I N 2.243 122.694 120.570 -0.198 0.000 2.359 144 I HA 0.496 4.667 4.170 0.000 0.000 0.294 144 I C 0.501 176.576 176.117 -0.069 0.000 0.987 144 I CA -0.314 60.920 61.300 -0.110 0.000 1.225 144 I CB 2.078 40.016 38.000 -0.104 0.000 1.366 144 I HN 0.738 nan 8.210 nan 0.000 0.466 145 S N 6.536 122.220 115.700 -0.028 0.000 2.536 145 S HA 0.746 5.216 4.470 0.000 0.000 0.298 145 S C -0.772 173.845 174.600 0.028 0.000 1.083 145 S CA -0.832 57.375 58.200 0.012 0.000 0.995 145 S CB 1.884 65.104 63.200 0.033 0.000 1.058 145 S HN 0.437 nan 8.310 nan 0.000 0.488 146 I N 2.078 122.688 120.570 0.066 0.000 2.377 146 I HA 0.501 4.672 4.170 0.000 0.000 0.293 146 I C -0.386 175.815 176.117 0.141 0.000 0.987 146 I CA -0.471 60.895 61.300 0.110 0.000 1.185 146 I CB 1.972 40.071 38.000 0.165 0.000 1.341 146 I HN 0.622 nan 8.210 nan 0.000 0.455 147 S N 3.424 119.195 115.700 0.117 0.000 2.614 147 S HA 0.890 5.360 4.470 0.000 0.000 0.288 147 S C -0.184 174.459 174.600 0.071 0.000 1.137 147 S CA -0.744 57.503 58.200 0.079 0.000 0.992 147 S CB 2.145 65.376 63.200 0.052 0.000 1.026 147 S HN 0.989 nan 8.310 nan 0.000 0.486 148 G N 2.242 111.062 108.800 0.032 0.000 2.495 148 G HA2 0.659 4.619 3.960 0.000 0.000 0.294 148 G HA3 0.659 4.619 3.960 0.000 0.000 0.294 148 G C -3.575 171.303 174.900 -0.037 0.000 1.397 148 G CA -0.962 44.142 45.100 0.007 0.000 0.790 148 G HN 0.414 nan 8.290 nan 0.000 0.486 149 P HA 0.195 nan 4.420 nan 0.000 0.271 149 P C 1.492 178.744 177.300 -0.079 0.000 1.216 149 P CA -0.385 62.679 63.100 -0.060 0.000 0.776 149 P CB 1.031 32.692 31.700 -0.064 0.000 0.881 150 I N 0.954 121.488 120.570 -0.059 0.000 2.315 150 I HA -0.273 3.898 4.170 0.000 0.000 0.251 150 I C 1.926 178.005 176.117 -0.063 0.000 1.125 150 I CA 2.153 63.421 61.300 -0.054 0.000 1.392 150 I CB -1.192 36.794 38.000 -0.023 0.000 1.065 150 I HN 0.278 nan 8.210 nan 0.000 0.424 151 S N 1.160 116.823 115.700 -0.061 0.000 2.419 151 S HA -0.168 4.302 4.470 0.000 0.000 0.235 151 S C 2.101 176.652 174.600 -0.081 0.000 1.019 151 S CA 1.223 59.386 58.200 -0.061 0.000 0.982 151 S CB -0.439 62.727 63.200 -0.058 0.000 0.789 151 S HN 0.648 nan 8.310 nan 0.000 0.490 152 R N 0.032 120.466 120.500 -0.110 0.000 2.194 152 R HA 0.425 4.765 4.340 0.000 0.000 0.194 152 R C 0.391 176.599 176.300 -0.153 0.000 0.985 152 R CA 0.325 56.351 56.100 -0.122 0.000 1.104 152 R CB 0.101 30.301 30.300 -0.167 0.000 1.092 152 R HN 0.388 nan 8.270 nan 0.000 0.555 153 I N 3.814 124.245 120.570 -0.232 0.000 2.268 153 I HA 0.024 4.194 4.170 0.000 0.000 0.298 153 I C 0.310 176.273 176.117 -0.256 0.000 1.185 153 I CA -0.055 60.989 61.300 -0.426 0.000 1.548 153 I CB -0.326 37.328 38.000 -0.576 0.000 1.492 153 I HN 0.164 nan 8.210 nan 0.000 0.711 154 T N -1.216 113.226 114.554 -0.186 0.000 2.847 154 T HA 0.166 4.516 4.350 0.000 0.000 0.279 154 T C 0.994 175.635 174.700 -0.098 0.000 0.984 154 T CA -0.760 61.280 62.100 -0.099 0.000 0.988 154 T CB 1.643 70.474 68.868 -0.062 0.000 1.040 154 T HN 0.298 nan 8.240 nan 0.000 0.528 155 D N 0.958 121.331 120.400 -0.046 0.000 2.158 155 D HA -0.157 4.483 4.640 0.000 0.000 0.197 155 D C 1.871 178.135 176.300 -0.061 0.000 0.995 155 D CA 1.607 55.585 54.000 -0.037 0.000 0.846 155 D CB -0.285 40.517 40.800 0.004 0.000 0.941 155 D HN 0.855 nan 8.370 nan 0.000 0.456 156 D N 0.236 120.610 120.400 -0.044 0.000 2.348 156 D HA -0.133 4.507 4.640 0.000 0.000 0.216 156 D C 1.472 177.752 176.300 -0.034 0.000 0.970 156 D CA 0.370 54.350 54.000 -0.032 0.000 0.889 156 D CB -0.142 40.648 40.800 -0.017 0.000 0.912 156 D HN 0.223 nan 8.370 nan 0.000 0.524 157 R N 0.267 120.731 120.500 -0.061 0.000 2.290 157 R HA 0.138 4.478 4.340 0.000 0.000 0.197 157 R C 2.362 178.624 176.300 -0.064 0.000 0.913 157 R CA -0.052 56.038 56.100 -0.016 0.000 1.040 157 R CB 0.311 30.616 30.300 0.008 0.000 0.992 157 R HN 0.013 nan 8.270 nan 0.000 0.500 158 V N 1.524 121.307 119.914 -0.219 0.000 2.252 158 V HA -0.321 3.799 4.120 0.000 0.000 0.249 158 V C 2.573 178.493 176.094 -0.289 0.000 1.056 158 V CA 2.639 64.713 62.300 -0.377 0.000 1.022 158 V CB -0.923 30.526 31.823 -0.623 0.000 0.641 158 V HN 0.502 nan 8.190 nan 0.000 0.445 159 T N -1.454 112.995 114.554 -0.175 0.000 2.788 159 T HA -0.250 4.100 4.350 0.000 0.000 0.268 159 T C 1.726 176.330 174.700 -0.161 0.000 1.044 159 T CA 1.678 63.690 62.100 -0.147 0.000 1.139 159 T CB -0.333 68.517 68.868 -0.030 0.000 0.867 159 T HN 0.446 nan 8.240 nan 0.000 0.454 160 E N 0.731 120.890 120.200 -0.068 0.000 2.107 160 E HA 0.064 4.414 4.350 0.000 0.000 0.191 160 E C 1.639 178.179 176.600 -0.099 0.000 0.982 160 E CA 0.805 57.169 56.400 -0.060 0.000 0.809 160 E CB -0.721 28.972 29.700 -0.013 0.000 0.756 160 E HN 0.669 nan 8.360 nan 0.000 0.459 161 F N 0.002 119.798 119.950 -0.257 0.000 2.134 161 F HA -0.072 4.455 4.527 0.000 0.000 0.299 161 F C 2.295 177.860 175.800 -0.392 0.000 1.097 161 F CA 1.118 58.957 58.000 -0.269 0.000 1.264 161 F CB -0.671 38.184 39.000 -0.242 0.000 1.001 161 F HN 0.214 nan 8.300 nan 0.000 0.479 162 G N -0.027 108.458 108.800 -0.525 0.000 2.553 162 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 162 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 162 G C 1.121 175.738 174.900 -0.471 0.000 1.195 162 G CA 0.740 45.177 45.100 -1.105 0.000 0.779 162 G HN 0.514 nan 8.290 nan 0.000 0.577 166 I N 1.114 121.665 120.570 -0.030 0.000 2.118 166 I HA -0.283 3.888 4.170 0.000 0.000 0.241 166 I C 2.398 178.511 176.117 -0.007 0.000 1.070 166 I CA 2.485 63.792 61.300 0.012 0.000 1.327 166 I CB -0.323 37.704 38.000 0.045 0.000 1.034 166 I HN 0.334 nan 8.210 nan 0.000 0.405 167 K N 1.437 121.819 120.400 -0.030 0.000 2.032 167 K HA -0.159 4.161 4.320 0.000 0.000 0.209 167 K C 2.015 178.595 176.600 -0.033 0.000 1.048 167 K CA 1.954 58.223 56.287 -0.030 0.000 0.927 167 K CB -0.566 31.907 32.500 -0.044 0.000 0.712 167 K HN 0.316 nan 8.250 nan 0.000 0.441 168 A N 0.474 123.263 122.820 -0.052 0.000 1.902 168 A HA -0.057 4.263 4.320 0.000 0.000 0.217 168 A C 2.391 179.946 177.584 -0.049 0.000 1.181 168 A CA 2.197 54.201 52.037 -0.056 0.000 0.623 168 A CB -1.168 17.786 19.000 -0.076 0.000 0.818 168 A HN 0.435 nan 8.150 nan 0.000 0.443 169 A N 0.024 122.813 122.820 -0.052 0.000 1.883 169 A HA -0.232 4.089 4.320 0.000 0.000 0.217 169 A C 2.147 179.724 177.584 -0.013 0.000 1.186 169 A CA 2.258 54.259 52.037 -0.059 0.000 0.624 169 A CB -0.569 18.397 19.000 -0.056 0.000 0.822 169 A HN 0.597 nan 8.150 nan 0.000 0.444 170 K N -0.166 120.242 120.400 0.013 0.000 2.032 170 K HA -0.226 4.094 4.320 0.000 0.000 0.209 170 K C 1.897 178.517 176.600 0.032 0.000 1.048 170 K CA 1.887 58.195 56.287 0.035 0.000 0.927 170 K CB -0.247 32.268 32.500 0.025 0.000 0.712 170 K HN 0.629 nan 8.250 nan 0.000 0.441 171 E N -0.020 120.187 120.200 0.012 0.000 2.110 171 E HA -0.159 4.191 4.350 0.000 0.000 0.193 171 E C 1.986 178.607 176.600 0.035 0.000 0.988 171 E CA 1.352 57.762 56.400 0.017 0.000 0.804 171 E CB 0.094 29.794 29.700 -0.001 0.000 0.745 171 E HN 0.143 nan 8.360 nan 0.000 0.458 172 V N 0.964 120.890 119.914 0.019 0.000 2.379 172 V HA -0.225 3.896 4.120 0.000 0.000 0.245 172 V C 2.284 178.437 176.094 0.099 0.000 1.044 172 V CA 2.018 64.339 62.300 0.035 0.000 1.036 172 V CB -0.683 31.119 31.823 -0.034 0.000 0.664 172 V HN 0.317 nan 8.190 nan 0.000 0.453 173 T N 0.884 115.488 114.554 0.084 0.000 2.635 173 T HA -0.213 4.137 4.350 0.000 0.000 0.267 173 T C 1.889 176.720 174.700 0.217 0.000 1.040 173 T CA 1.850 64.055 62.100 0.174 0.000 1.156 173 T CB -0.392 68.580 68.868 0.173 0.000 0.863 173 T HN 0.304 nan 8.240 nan 0.000 0.430 174 L N 0.630 121.936 121.223 0.139 0.000 2.083 174 L HA -0.089 4.252 4.340 0.000 0.000 0.209 174 L C 3.019 179.958 176.870 0.114 0.000 1.083 174 L CA 1.182 56.089 54.840 0.112 0.000 0.752 174 L CB -0.663 41.436 42.059 0.067 0.000 0.899 174 L HN 0.257 nan 8.230 nan 0.000 0.433 175 A N -0.776 122.117 122.820 0.122 0.000 1.930 175 A HA -0.258 4.062 4.320 0.000 0.000 0.217 175 A C 2.186 179.857 177.584 0.145 0.000 1.175 175 A CA 1.288 53.390 52.037 0.108 0.000 0.627 175 A CB -0.762 18.298 19.000 0.099 0.000 0.815 175 A HN 0.481 nan 8.150 nan 0.000 0.443 176 Y N 0.798 121.164 120.300 0.111 0.000 2.163 176 Y HA -0.031 4.519 4.550 0.000 0.000 0.288 176 Y C 2.400 178.354 175.900 0.090 0.000 1.136 176 Y CA 1.490 59.674 58.100 0.140 0.000 1.147 176 Y CB -0.741 37.888 38.460 0.282 0.000 0.987 176 Y HN 0.227 nan 8.280 nan 0.000 0.509 177 G N 0.243 109.139 108.800 0.161 0.000 2.469 177 G HA2 -0.194 3.766 3.960 0.000 0.000 0.219 177 G HA3 -0.194 3.766 3.960 0.000 0.000 0.219 177 G C 1.194 176.054 174.900 -0.068 0.000 1.150 177 G CA 0.657 45.775 45.100 0.031 0.000 0.763 177 G HN 0.691 nan 8.290 nan 0.000 0.561 181 G N 1.048 109.780 108.800 -0.114 0.000 3.440 181 G HA2 0.252 4.212 3.960 0.000 0.000 0.263 181 G HA3 0.252 4.212 3.960 0.000 0.000 0.263 181 G C -0.142 174.726 174.900 -0.053 0.000 1.236 181 G CA 0.602 45.662 45.100 -0.067 0.000 0.927 181 G HN 0.364 nan 8.290 nan 0.000 0.530 182 S N 0.000 115.663 115.700 -0.061 0.000 2.498 182 S HA 0.000 4.470 4.470 0.000 0.000 0.327 182 S CA 0.000 58.174 58.200 -0.044 0.000 1.107 182 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 182 S HN 0.000 nan 8.310 nan 0.000 0.517