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 1s1s_1_B DATA FIRST_RESID 7 DATA SEQUENCE KEAVIIMNVA AHHGSELNGE LLLNSIQQAG FIFGDMNIYH RHLSPDGSGP DATA SEQUENCE ALFSLANMVK PGTFDPEMKD FTTPGVTIFM QVPSYGDELQ LFKLMLQSAQ DATA SEQUENCE HIADEVGGVV LDDQRRMMTP QKLREYQDII REVKDAN 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.596 176.600 -0.006 0.000 0.988 7 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 7 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 8 E N 0.065 120.263 120.200 -0.003 0.000 2.412 8 E HA 0.852 5.203 4.350 0.001 0.000 0.279 8 E C -1.597 175.006 176.600 0.004 0.000 0.984 8 E CA -1.237 55.161 56.400 -0.004 0.000 0.788 8 E CB 2.124 31.822 29.700 -0.003 0.000 1.277 8 E HN 0.598 nan 8.360 nan 0.000 0.455 9 A N 0.710 123.534 122.820 0.007 0.000 2.564 9 A HA 0.628 4.948 4.320 0.001 0.000 0.291 9 A C -1.640 175.962 177.584 0.031 0.000 1.102 9 A CA -0.650 51.398 52.037 0.019 0.000 0.660 9 A CB 1.707 20.718 19.000 0.018 0.000 1.283 9 A HN 0.403 nan 8.150 nan 0.000 0.430 10 V N 1.643 121.583 119.914 0.044 0.000 2.487 10 V HA 0.411 4.532 4.120 0.001 0.000 0.298 10 V C -0.760 175.363 176.094 0.048 0.000 1.028 10 V CA -0.520 61.822 62.300 0.070 0.000 0.860 10 V CB 1.516 33.395 31.823 0.095 0.000 0.991 10 V HN 0.642 nan 8.190 nan 0.000 0.427 11 I N 6.099 126.681 120.570 0.019 0.000 2.312 11 I HA 0.438 4.608 4.170 0.001 0.000 0.291 11 I C -0.099 175.968 176.117 -0.082 0.000 1.031 11 I CA -0.032 61.198 61.300 -0.117 0.000 1.293 11 I CB 0.762 38.675 38.000 -0.145 0.000 1.403 11 I HN 0.458 nan 8.210 nan 0.000 0.484 12 I N 7.911 128.424 120.570 -0.095 0.000 2.465 12 I HA 0.505 4.675 4.170 0.001 0.000 0.291 12 I C -0.041 176.089 176.117 0.021 0.000 1.014 12 I CA -0.555 60.757 61.300 0.021 0.000 1.093 12 I CB 1.807 39.851 38.000 0.075 0.000 1.267 12 I HN 0.537 nan 8.210 nan 0.000 0.431 13 M N 4.235 123.855 119.600 0.034 0.000 2.575 13 M HA 0.630 5.110 4.480 0.001 0.000 0.284 13 M C -1.787 174.547 176.300 0.056 0.000 1.253 13 M CA -0.768 54.574 55.300 0.069 0.000 0.861 13 M CB 2.511 35.127 32.600 0.026 0.000 1.733 13 M HN 0.289 nan 8.290 nan 0.000 0.462 14 N N 0.549 119.279 118.700 0.050 0.000 2.381 14 N HA 0.718 5.459 4.740 0.001 0.000 0.294 14 N C -1.665 173.849 175.510 0.006 0.000 1.216 14 N CA -0.612 52.458 53.050 0.034 0.000 0.803 14 N CB 3.021 41.529 38.487 0.035 0.000 1.372 14 N HN 0.526 nan 8.380 nan 0.000 0.500 15 V N 0.990 120.902 119.914 -0.003 0.000 2.357 15 V HA 0.577 4.698 4.120 0.001 0.000 0.281 15 V C -0.374 175.702 176.094 -0.030 0.000 1.015 15 V CA -0.580 61.702 62.300 -0.029 0.000 0.827 15 V CB 0.814 32.611 31.823 -0.042 0.000 1.018 15 V HN 0.816 nan 8.190 nan 0.000 0.432 16 A N 3.893 126.682 122.820 -0.050 0.000 2.354 16 A HA 0.989 5.310 4.320 0.001 0.000 0.321 16 A C 0.198 177.714 177.584 -0.115 0.000 1.125 16 A CA -0.223 51.783 52.037 -0.053 0.000 0.799 16 A CB 1.581 20.566 19.000 -0.025 0.000 1.293 16 A HN 1.148 nan 8.150 nan 0.000 0.452 17 A N 0.392 123.161 122.820 -0.085 0.000 2.332 17 A HA 0.542 4.863 4.320 0.001 0.000 0.258 17 A C -0.001 177.512 177.584 -0.118 0.000 1.087 17 A CA -0.286 51.687 52.037 -0.108 0.000 0.802 17 A CB -0.361 18.620 19.000 -0.031 0.000 1.042 17 A HN 0.933 nan 8.150 nan 0.000 0.489 18 H N -0.100 118.985 119.070 0.025 0.000 2.871 18 H HA 0.154 4.711 4.556 0.002 0.000 0.355 18 H C 0.323 175.694 175.328 0.072 0.000 1.092 18 H CA 0.944 57.022 56.048 0.049 0.000 1.420 18 H CB 0.125 29.908 29.762 0.035 0.000 1.400 18 H HN 0.799 nan 8.280 nan 0.000 0.604 19 H N 1.088 120.223 119.070 0.108 0.000 3.157 19 H HA 0.091 4.647 4.556 0.001 0.000 0.299 19 H C 1.267 176.629 175.328 0.057 0.000 0.961 19 H CA 1.444 57.528 56.048 0.059 0.000 1.428 19 H CB -0.290 29.500 29.762 0.047 0.000 1.459 19 H HN 0.898 nan 8.280 nan 0.000 0.566 20 G N 2.822 111.434 108.800 -0.313 0.000 2.201 20 G HA2 -0.210 3.750 3.960 0.001 0.000 0.212 20 G HA3 -0.210 3.750 3.960 0.001 0.000 0.212 20 G C 0.182 175.027 174.900 -0.092 0.000 0.994 20 G CA 0.317 45.286 45.100 -0.217 0.000 0.644 20 G HN 1.117 nan 8.290 nan 0.000 0.508 21 S N -1.024 114.648 115.700 -0.045 0.000 2.851 21 S HA 0.866 5.337 4.470 0.001 0.000 0.313 21 S C -0.923 173.666 174.600 -0.017 0.000 1.163 21 S CA -0.429 57.760 58.200 -0.018 0.000 0.850 21 S CB 2.775 65.985 63.200 0.017 0.000 1.245 21 S HN 0.363 nan 8.310 nan 0.000 0.558 22 E N -0.206 119.983 120.200 -0.017 0.000 2.393 22 E HA 0.492 4.842 4.350 0.001 0.000 0.273 22 E C -1.010 175.565 176.600 -0.040 0.000 0.918 22 E CA -0.816 55.568 56.400 -0.026 0.000 0.773 22 E CB 2.025 31.709 29.700 -0.028 0.000 1.275 22 E HN 0.503 nan 8.360 nan 0.000 0.451 23 L N 1.095 122.285 121.223 -0.056 0.000 2.475 23 L HA 0.210 4.551 4.340 0.001 0.000 0.253 23 L C 0.805 177.592 176.870 -0.138 0.000 1.198 23 L CA -0.275 54.518 54.840 -0.079 0.000 0.814 23 L CB 0.163 42.176 42.059 -0.076 0.000 1.134 23 L HN 0.493 nan 8.230 nan 0.000 0.478 24 N N 0.092 118.704 118.700 -0.146 0.000 2.470 24 N HA 0.026 4.767 4.740 0.001 0.000 0.268 24 N C 0.898 176.203 175.510 -0.341 0.000 1.136 24 N CA 0.155 53.086 53.050 -0.199 0.000 0.961 24 N CB 1.478 39.887 38.487 -0.129 0.000 1.067 24 N HN 0.770 nan 8.380 nan 0.000 0.468 25 G N 3.419 111.841 108.800 -0.630 0.000 2.476 25 G HA2 -0.297 3.663 3.960 0.001 0.000 0.218 25 G HA3 -0.297 3.663 3.960 0.001 0.000 0.218 25 G C 1.061 175.661 174.900 -0.501 0.000 1.164 25 G CA 1.030 45.347 45.100 -1.305 0.000 0.768 25 G HN 0.669 nan 8.290 nan 0.000 0.560 26 E N 0.308 120.383 120.200 -0.208 0.000 2.033 26 E HA 0.068 4.419 4.350 0.001 0.000 0.189 26 E C 2.413 178.979 176.600 -0.056 0.000 0.979 26 E CA 0.137 56.527 56.400 -0.017 0.000 0.802 26 E CB -0.758 28.951 29.700 0.015 0.000 0.763 26 E HN 0.326 nan 8.360 nan 0.000 0.449 27 L N 0.504 121.675 121.223 -0.085 0.000 2.043 27 L HA -0.216 4.125 4.340 0.001 0.000 0.212 27 L C 2.252 179.067 176.870 -0.092 0.000 1.075 27 L CA 1.194 55.989 54.840 -0.074 0.000 0.752 27 L CB -0.221 41.794 42.059 -0.074 0.000 0.891 27 L HN 0.239 nan 8.230 nan 0.000 0.432 28 L N -0.020 121.128 121.223 -0.126 0.000 1.989 28 L HA -0.253 4.088 4.340 0.001 0.000 0.211 28 L C 2.355 179.111 176.870 -0.190 0.000 1.071 28 L CA 1.844 56.595 54.840 -0.148 0.000 0.749 28 L CB -0.588 41.381 42.059 -0.149 0.000 0.890 28 L HN 0.189 nan 8.230 nan 0.000 0.431 29 L N -0.411 120.719 121.223 -0.154 0.000 2.043 29 L HA -0.275 4.066 4.340 0.001 0.000 0.212 29 L C 2.248 179.030 176.870 -0.147 0.000 1.075 29 L CA 2.023 56.756 54.840 -0.179 0.000 0.752 29 L CB -0.942 41.111 42.059 -0.010 0.000 0.891 29 L HN 0.472 nan 8.230 nan 0.000 0.432 30 N N -0.308 118.342 118.700 -0.083 0.000 2.058 30 N HA -0.187 4.554 4.740 0.001 0.000 0.191 30 N C 2.006 177.480 175.510 -0.061 0.000 1.037 30 N CA 1.574 54.593 53.050 -0.052 0.000 0.848 30 N CB -0.137 38.329 38.487 -0.034 0.000 1.021 30 N HN 0.359 nan 8.380 nan 0.000 0.422 31 S N 0.995 116.647 115.700 -0.079 0.000 2.402 31 S HA -0.037 4.434 4.470 0.001 0.000 0.229 31 S C 1.951 176.506 174.600 -0.076 0.000 1.021 31 S CA 0.593 58.757 58.200 -0.060 0.000 0.974 31 S CB -0.568 62.597 63.200 -0.058 0.000 0.800 31 S HN 0.247 nan 8.310 nan 0.000 0.484 32 I N 1.570 122.021 120.570 -0.199 0.000 2.179 32 I HA -0.224 3.946 4.170 0.001 0.000 0.242 32 I C 3.028 179.089 176.117 -0.094 0.000 1.088 32 I CA 1.596 62.700 61.300 -0.327 0.000 1.357 32 I CB -0.400 37.135 38.000 -0.776 0.000 1.051 32 I HN 0.354 nan 8.210 nan 0.000 0.409 33 Q N -0.018 119.739 119.800 -0.070 0.000 2.083 33 Q HA -0.219 4.122 4.340 0.001 0.000 0.198 33 Q C 2.270 178.325 176.000 0.091 0.000 0.969 33 Q CA 1.108 56.959 55.803 0.080 0.000 0.838 33 Q CB -0.151 28.637 28.738 0.083 0.000 0.900 33 Q HN 0.380 nan 8.270 nan 0.000 0.436 34 Q N 0.123 119.951 119.800 0.046 0.000 2.234 34 Q HA -0.159 4.182 4.340 0.001 0.000 0.206 34 Q C 1.517 177.561 176.000 0.073 0.000 0.980 34 Q CA 1.485 57.313 55.803 0.041 0.000 0.869 34 Q CB -0.027 28.718 28.738 0.011 0.000 0.912 34 Q HN 0.380 nan 8.270 nan 0.000 0.436 35 A N -0.806 122.096 122.820 0.137 0.000 2.206 35 A HA 0.230 4.550 4.320 0.001 0.000 0.211 35 A C 1.510 179.211 177.584 0.196 0.000 1.158 35 A CA 1.189 53.359 52.037 0.222 0.000 0.761 35 A CB -0.166 19.052 19.000 0.363 0.000 0.801 35 A HN 0.587 nan 8.150 nan 0.000 0.473 36 G N -2.384 106.513 108.800 0.161 0.000 2.184 36 G HA2 -0.189 3.772 3.960 0.001 0.000 0.206 36 G HA3 -0.189 3.772 3.960 0.001 0.000 0.206 36 G C -0.022 174.906 174.900 0.047 0.000 0.995 36 G CA -0.135 44.998 45.100 0.055 0.000 0.651 36 G HN 0.277 nan 8.290 nan 0.000 0.511 37 F N 1.109 121.102 119.950 0.071 0.000 2.443 37 F HA 0.655 5.183 4.527 0.001 0.000 0.353 37 F C 1.096 177.071 175.800 0.292 0.000 1.101 37 F CA -0.276 57.808 58.000 0.140 0.000 1.226 37 F CB 0.794 39.851 39.000 0.096 0.000 1.140 37 F HN -0.052 nan 8.300 nan 0.000 0.557 38 I N 3.629 124.498 120.570 0.500 0.000 2.474 38 I HA 0.203 4.374 4.170 0.001 0.000 0.294 38 I C -0.532 175.786 176.117 0.335 0.000 1.005 38 I CA -0.922 60.620 61.300 0.403 0.000 1.113 38 I CB 1.646 39.787 38.000 0.235 0.000 1.289 38 I HN 0.414 nan 8.210 nan 0.000 0.436 39 F N 5.216 125.126 119.950 -0.066 0.000 2.538 39 F HA 0.495 5.024 4.527 0.003 0.000 0.371 39 F C 0.688 176.446 175.800 -0.070 0.000 1.087 39 F CA 0.945 58.683 58.000 -0.436 0.000 1.250 39 F CB 0.553 39.238 39.000 -0.525 0.000 1.110 39 F HN 0.525 nan 8.300 nan 0.000 0.570 40 G N 3.849 112.318 108.800 -0.550 0.000 2.899 40 G HA2 0.080 4.041 3.960 0.001 0.000 0.137 40 G HA3 0.080 4.041 3.960 0.001 0.000 0.137 40 G C -1.356 173.353 174.900 -0.318 0.000 1.198 40 G CA -0.699 44.216 45.100 -0.308 0.000 1.126 40 G HN 0.505 nan 8.290 nan 0.000 0.589 41 D N 0.757 121.035 120.400 -0.204 0.000 2.658 41 D HA 0.167 4.808 4.640 0.001 0.000 0.230 41 D C 1.457 177.757 176.300 0.001 0.000 1.118 41 D CA 1.389 55.313 54.000 -0.126 0.000 0.848 41 D CB -0.041 40.636 40.800 -0.206 0.000 1.160 41 D HN 0.528 nan 8.370 nan 0.000 0.497 42 M N 1.403 120.983 119.600 -0.032 0.000 2.939 42 M HA -0.356 4.125 4.480 0.001 0.000 0.194 42 M C 0.090 176.363 176.300 -0.044 0.000 0.617 42 M CA 0.630 55.930 55.300 0.001 0.000 0.734 42 M CB -1.694 30.950 32.600 0.073 0.000 2.637 42 M HN 0.555 nan 8.290 nan 0.000 0.316 43 N N 0.719 119.292 118.700 -0.212 0.000 2.783 43 N HA -0.130 4.611 4.740 0.001 0.000 0.247 43 N C -0.540 174.854 175.510 -0.194 0.000 1.089 43 N CA 1.688 54.541 53.050 -0.328 0.000 0.690 43 N CB -1.500 37.051 38.487 0.105 0.000 0.991 43 N HN 0.926 nan 8.380 nan 0.000 0.552 44 I N -5.382 115.012 120.570 -0.293 0.000 3.343 44 I HA 0.656 4.827 4.170 0.001 0.000 0.315 44 I C -0.592 175.399 176.117 -0.210 0.000 1.153 44 I CA -1.181 60.157 61.300 0.064 0.000 0.952 44 I CB 1.259 39.350 38.000 0.151 0.000 1.287 44 I HN -0.194 nan 8.210 nan 0.000 0.472 45 Y N -0.065 120.221 120.300 -0.024 0.000 2.376 45 Y HA 0.611 5.162 4.550 0.001 0.000 0.325 45 Y C -0.655 175.037 175.900 -0.347 0.000 1.199 45 Y CA -0.030 58.047 58.100 -0.039 0.000 1.206 45 Y CB 1.228 39.744 38.460 0.092 0.000 1.229 45 Y HN 0.467 nan 8.280 nan 0.000 0.480 46 H N 0.200 119.474 119.070 0.340 0.000 2.759 46 H HA 0.530 5.087 4.556 0.001 0.000 0.354 46 H C -1.083 174.175 175.328 -0.116 0.000 1.074 46 H CA -1.082 55.000 56.048 0.056 0.000 1.226 46 H CB 1.499 31.194 29.762 -0.112 0.000 1.648 46 H HN 0.306 nan 8.280 nan 0.000 0.529 47 R N 1.946 122.126 120.500 -0.533 0.000 2.295 47 R HA 0.373 4.714 4.340 0.001 0.000 0.324 47 R C -1.048 174.801 176.300 -0.751 0.000 0.968 47 R CA -0.534 55.061 56.100 -0.842 0.000 0.837 47 R CB -0.201 29.034 30.300 -1.775 0.000 1.133 47 R HN 0.726 nan 8.270 nan 0.000 0.450 48 H N 2.015 120.854 119.070 -0.385 0.000 2.748 48 H HA 0.303 4.859 4.556 0.001 0.000 0.288 48 H C 0.896 176.071 175.328 -0.254 0.000 1.539 48 H CA -0.443 55.436 56.048 -0.282 0.000 1.577 48 H CB 0.456 30.107 29.762 -0.185 0.000 1.721 48 H HN 0.419 nan 8.280 nan 0.000 0.869 49 L N -0.457 120.749 121.223 -0.029 0.000 1.971 49 L HA 0.111 4.452 4.340 0.001 0.000 0.208 49 L C 0.969 177.817 176.870 -0.036 0.000 1.083 49 L CA 1.145 55.957 54.840 -0.047 0.000 0.753 49 L CB -0.590 41.444 42.059 -0.041 0.000 0.893 49 L HN 0.742 nan 8.230 nan 0.000 0.436 50 S N 0.944 116.625 115.700 -0.033 0.000 2.411 50 S HA 0.346 4.817 4.470 0.001 0.000 0.304 50 S C -2.175 172.402 174.600 -0.039 0.000 1.098 50 S CA -1.555 56.626 58.200 -0.032 0.000 1.068 50 S CB -0.322 nan 63.200 nan 0.000 1.032 50 S HN 0.071 nan 8.310 nan 0.000 0.511 51 P HA -0.044 nan 4.420 nan 0.000 0.198 51 P C -0.410 176.870 177.300 -0.032 0.000 0.910 51 P CA 1.312 64.395 63.100 -0.029 0.000 1.202 51 P CB -0.116 31.575 31.700 -0.014 0.000 1.231 52 D N -0.032 120.334 120.400 -0.056 0.000 2.289 52 D HA 0.087 4.728 4.640 0.001 0.000 0.586 52 D C 1.182 177.403 176.300 -0.131 0.000 0.915 52 D CA 0.361 54.320 54.000 -0.068 0.000 1.135 52 D CB -0.641 40.122 40.800 -0.062 0.000 1.488 52 D HN 0.301 nan 8.370 nan 0.000 0.398 53 G N 0.489 109.154 108.800 -0.226 0.000 2.195 53 G HA2 -0.209 3.752 3.960 0.001 0.000 0.224 53 G HA3 -0.209 3.752 3.960 0.001 0.000 0.224 53 G C 0.376 174.889 174.900 -0.646 0.000 0.990 53 G CA 0.213 44.991 45.100 -0.536 0.000 0.639 53 G HN 1.128 nan 8.290 nan 0.000 0.514 54 S N 0.340 115.850 115.700 -0.317 0.000 2.565 54 S HA 0.728 5.199 4.470 0.001 0.000 0.276 54 S C 0.907 175.411 174.600 -0.159 0.000 1.326 54 S CA 0.864 58.935 58.200 -0.215 0.000 1.045 54 S CB 1.827 64.951 63.200 -0.126 0.000 0.918 54 S HN 2.436 nan 8.310 nan 0.000 0.505 55 G N 2.111 110.846 108.800 -0.109 0.000 2.631 55 G HA2 0.007 3.968 3.960 0.001 0.000 0.504 55 G HA3 0.007 3.968 3.960 0.001 0.000 0.504 55 G C -3.154 171.771 174.900 0.041 0.000 1.306 55 G CA -0.545 44.514 45.100 -0.068 0.000 0.897 55 G HN 0.824 nan 8.290 nan 0.000 0.520 56 P HA 0.552 nan 4.420 nan 0.000 0.276 56 P C -0.031 177.135 177.300 -0.223 0.000 1.244 56 P CA 0.441 63.420 63.100 -0.201 0.000 0.801 56 P CB 1.230 32.539 31.700 -0.651 0.000 1.006 57 A N 2.595 125.241 122.820 -0.290 0.000 2.409 57 A HA 0.230 4.551 4.320 0.001 0.000 0.267 57 A C 1.491 178.975 177.584 -0.167 0.000 1.127 57 A CA -0.445 51.276 52.037 -0.528 0.000 0.795 57 A CB -0.574 18.194 19.000 -0.387 0.000 1.061 57 A HN 0.577 nan 8.150 nan 0.000 0.502 58 L N 1.727 122.774 121.223 -0.294 0.000 2.068 58 L HA 0.139 4.480 4.340 0.001 0.000 0.204 58 L C 0.322 177.209 176.870 0.029 0.000 1.076 58 L CA 0.992 55.804 54.840 -0.048 0.000 0.753 58 L CB -0.461 41.509 42.059 -0.150 0.000 0.910 58 L HN 0.852 nan 8.230 nan 0.000 0.439 59 F N -3.900 115.969 119.950 -0.136 0.000 2.686 59 F HA 0.678 5.205 4.527 0.000 0.000 0.311 59 F C -0.513 175.158 175.800 -0.214 0.000 1.128 59 F CA -1.118 56.773 58.000 -0.182 0.000 0.946 59 F CB 0.974 39.897 39.000 -0.128 0.000 1.336 59 F HN -0.402 nan 8.300 nan 0.000 0.457 60 S N 0.936 116.478 115.700 -0.263 0.000 2.715 60 S HA 0.808 5.279 4.470 0.001 0.000 0.307 60 S C -1.604 172.908 174.600 -0.147 0.000 1.119 60 S CA -0.886 57.097 58.200 -0.362 0.000 0.937 60 S CB 2.103 64.864 63.200 -0.732 0.000 1.150 60 S HN 0.816 nan 8.310 nan 0.000 0.521 61 L N 1.177 122.421 121.223 0.035 0.000 2.409 61 L HA 0.819 5.160 4.340 0.001 0.000 0.272 61 L C -0.946 176.175 176.870 0.418 0.000 0.980 61 L CA -0.392 54.540 54.840 0.154 0.000 0.826 61 L CB 1.365 43.268 42.059 -0.260 0.000 1.268 61 L HN 0.849 nan 8.230 nan 0.000 0.407 62 A N 3.951 127.050 122.820 0.466 0.000 2.384 62 A HA 0.477 4.798 4.320 0.001 0.000 0.312 62 A C -1.125 176.542 177.584 0.139 0.000 1.113 62 A CA -0.793 51.440 52.037 0.326 0.000 0.779 62 A CB 1.451 20.584 19.000 0.221 0.000 1.307 62 A HN 0.816 nan 8.150 nan 0.000 0.436 63 N N 0.776 119.236 118.700 -0.400 0.000 2.529 63 N HA 0.278 5.019 4.740 0.001 0.000 0.278 63 N C 0.908 176.328 175.510 -0.149 0.000 1.146 63 N CA -0.434 52.351 53.050 -0.442 0.000 0.980 63 N CB 0.647 38.534 38.487 -0.999 0.000 1.124 63 N HN 0.652 nan 8.380 nan 0.000 0.458 64 M N 1.652 121.230 119.600 -0.036 0.000 2.492 64 M HA 0.033 4.514 4.480 0.001 0.000 0.262 64 M C -0.005 176.277 176.300 -0.030 0.000 1.090 64 M CA 0.402 55.691 55.300 -0.019 0.000 1.110 64 M CB 0.469 33.078 32.600 0.014 0.000 1.407 64 M HN 0.279 nan 8.290 nan 0.000 0.470 65 V N 2.291 122.183 119.914 -0.037 0.000 2.427 65 V HA 0.056 4.177 4.120 0.001 0.000 0.268 65 V C 0.564 176.625 176.094 -0.055 0.000 1.046 65 V CA -0.405 61.881 62.300 -0.023 0.000 0.970 65 V CB 0.462 32.296 31.823 0.019 0.000 1.001 65 V HN 0.223 nan 8.190 nan 0.000 0.476 66 K N 7.434 127.811 120.400 -0.037 0.000 2.561 66 K HA -0.004 4.317 4.320 0.001 0.000 0.280 66 K C -1.219 175.354 176.600 -0.044 0.000 0.975 66 K CA -0.556 55.706 56.287 -0.041 0.000 1.024 66 K CB 0.530 33.015 32.500 -0.025 0.000 0.883 66 K HN 0.523 nan 8.250 nan 0.000 0.496 67 P HA 0.108 nan 4.420 nan 0.000 0.257 67 P C 0.227 177.483 177.300 -0.072 0.000 1.325 67 P CA 0.493 63.564 63.100 -0.048 0.000 0.850 67 P CB 0.423 32.103 31.700 -0.033 0.000 1.324 68 G N -0.109 108.624 108.800 -0.113 0.000 2.184 68 G HA2 -0.173 3.788 3.960 0.001 0.000 0.206 68 G HA3 -0.173 3.788 3.960 0.001 0.000 0.206 68 G C 0.251 174.991 174.900 -0.267 0.000 0.995 68 G CA 0.111 45.111 45.100 -0.168 0.000 0.651 68 G HN 0.647 nan 8.290 nan 0.000 0.511 69 T N -1.447 112.971 114.554 -0.228 0.000 2.937 69 T HA 0.828 5.179 4.350 0.001 0.000 0.283 69 T C -0.060 174.473 174.700 -0.279 0.000 1.012 69 T CA -0.839 61.147 62.100 -0.189 0.000 0.997 69 T CB 2.104 70.976 68.868 0.006 0.000 1.136 69 T HN 0.367 nan 8.240 nan 0.000 0.551 70 F N -0.371 119.737 119.950 0.264 0.000 2.594 70 F HA 0.570 5.098 4.527 0.001 0.000 0.335 70 F C 0.242 176.133 175.800 0.152 0.000 1.058 70 F CA -1.056 57.096 58.000 0.253 0.000 0.981 70 F CB 1.728 40.999 39.000 0.451 0.000 1.289 70 F HN 0.528 nan 8.300 nan 0.000 0.490 71 D N 2.181 122.686 120.400 0.176 0.000 2.375 71 D HA 0.240 4.881 4.640 0.001 0.000 0.259 71 D C -1.914 174.291 176.300 -0.158 0.000 1.235 71 D CA -2.076 51.873 54.000 -0.084 0.000 0.924 71 D CB 1.467 42.179 40.800 -0.146 0.000 1.143 71 D HN 0.127 nan 8.370 nan 0.000 0.529 72 P HA -0.125 nan 4.420 nan 0.000 0.227 72 P C 0.702 177.923 177.300 -0.132 0.000 1.145 72 P CA 0.809 63.766 63.100 -0.239 0.000 0.769 72 P CB 0.552 31.940 31.700 -0.520 0.000 0.769 73 E N -1.708 118.410 120.200 -0.137 0.000 2.539 73 E HA 0.159 4.509 4.350 0.001 0.000 0.215 73 E C 0.716 177.283 176.600 -0.055 0.000 0.965 73 E CA -0.324 56.029 56.400 -0.078 0.000 1.019 73 E CB 0.166 29.817 29.700 -0.082 0.000 1.059 73 E HN 0.127 nan 8.360 nan 0.000 0.496 74 M N 2.143 121.682 119.600 -0.103 0.000 2.235 74 M HA 0.127 4.608 4.480 0.001 0.000 0.351 74 M C -0.799 175.527 176.300 0.043 0.000 1.178 74 M CA 0.404 55.627 55.300 -0.127 0.000 1.143 74 M CB 0.410 32.788 32.600 -0.371 0.000 1.530 74 M HN -0.168 nan 8.290 nan 0.000 0.461 75 K N 1.926 122.415 120.400 0.148 0.000 3.394 75 K HA 0.359 4.680 4.320 0.001 0.000 0.166 75 K C -1.177 175.574 176.600 0.252 0.000 1.063 75 K CA 0.093 56.553 56.287 0.289 0.000 0.764 75 K CB -0.080 32.511 32.500 0.152 0.000 0.870 75 K HN 0.691 nan 8.250 nan 0.000 0.556 76 D N 1.708 122.338 120.400 0.383 0.000 3.484 76 D HA 0.271 4.912 4.640 0.001 0.000 0.315 76 D C -0.734 175.755 176.300 0.316 0.000 1.516 76 D CA -0.502 53.636 54.000 0.230 0.000 0.755 76 D CB -0.340 nan 40.800 nan 0.000 1.306 76 D HN 0.420 nan 8.370 nan 0.000 0.615 77 F N -1.702 118.262 119.950 0.023 0.000 2.692 77 F HA 0.873 5.400 4.527 0.001 0.000 0.320 77 F C -0.182 175.636 175.800 0.031 0.000 1.123 77 F CA -0.623 57.394 58.000 0.029 0.000 0.961 77 F CB 1.839 40.864 39.000 0.041 0.000 1.383 77 F HN 0.079 nan 8.300 nan 0.000 0.483 78 T N -1.423 113.042 114.554 -0.147 0.000 2.883 78 T HA 0.663 5.014 4.350 0.001 0.000 0.301 78 T C -1.180 173.492 174.700 -0.048 0.000 1.158 78 T CA -0.677 61.286 62.100 -0.229 0.000 1.007 78 T CB 1.580 70.385 68.868 -0.105 0.000 1.186 78 T HN 1.078 nan 8.240 nan 0.000 0.499 79 T N 1.256 115.778 114.554 -0.052 0.000 2.956 79 T HA 0.557 4.908 4.350 0.001 0.000 0.312 79 T C -2.248 172.461 174.700 0.014 0.000 1.151 79 T CA -1.849 60.277 62.100 0.042 0.000 1.024 79 T CB 1.947 70.896 68.868 0.135 0.000 1.140 79 T HN 0.412 nan 8.240 nan 0.000 0.473 80 P HA 0.238 nan 4.420 nan 0.000 0.231 80 P C 0.757 178.065 177.300 0.012 0.000 1.158 80 P CA 0.885 63.991 63.100 0.009 0.000 0.763 80 P CB -0.195 31.512 31.700 0.013 0.000 0.805 81 G N -1.315 107.503 108.800 0.031 0.000 2.362 81 G HA2 0.304 4.265 3.960 0.001 0.000 0.288 81 G HA3 0.304 4.265 3.960 0.001 0.000 0.288 81 G C -1.562 173.387 174.900 0.081 0.000 1.305 81 G CA -0.227 44.894 45.100 0.035 0.000 0.910 81 G HN 0.158 nan 8.290 nan 0.000 0.518 82 V N -3.405 116.554 119.914 0.076 0.000 3.040 82 V HA 0.970 5.090 4.120 0.001 0.000 0.312 82 V C -0.304 175.845 176.094 0.092 0.000 1.115 82 V CA -0.505 61.872 62.300 0.128 0.000 0.998 82 V CB 1.742 33.662 31.823 0.161 0.000 1.042 82 V HN 1.241 nan 8.190 nan 0.000 0.433 83 T N 4.243 118.877 114.554 0.134 0.000 2.786 83 T HA 0.670 5.021 4.350 0.001 0.000 0.283 83 T C -0.320 174.544 174.700 0.274 0.000 0.992 83 T CA -0.035 62.154 62.100 0.149 0.000 0.954 83 T CB 0.788 69.716 68.868 0.101 0.000 0.934 83 T HN 0.643 nan 8.240 nan 0.000 0.440 84 I N 5.292 125.991 120.570 0.214 0.000 2.321 84 I HA 0.540 4.711 4.170 0.001 0.000 0.291 84 I C -0.643 175.644 176.117 0.283 0.000 0.998 84 I CA -0.902 60.532 61.300 0.223 0.000 1.227 84 I CB 0.678 38.729 38.000 0.085 0.000 1.368 84 I HN 0.562 nan 8.210 nan 0.000 0.466 85 F N 5.003 125.015 119.950 0.103 0.000 2.576 85 F HA 0.767 5.294 4.527 -0.000 0.000 0.313 85 F C -0.793 175.087 175.800 0.134 0.000 1.078 85 F CA -1.630 56.409 58.000 0.065 0.000 0.921 85 F CB 1.653 40.686 39.000 0.055 0.000 1.232 85 F HN 0.359 nan 8.300 nan 0.000 0.459 86 M N 3.497 123.181 119.600 0.139 0.000 2.151 86 M HA 0.407 4.887 4.480 0.001 0.000 0.290 86 M C -1.332 175.036 176.300 0.113 0.000 0.965 86 M CA -0.717 54.649 55.300 0.110 0.000 0.930 86 M CB 1.813 34.476 32.600 0.106 0.000 1.560 86 M HN 0.913 nan 8.290 nan 0.000 0.438 87 Q N 3.858 123.720 119.800 0.104 0.000 2.304 87 Q HA 0.550 4.891 4.340 0.001 0.000 0.260 87 Q C -1.425 174.572 176.000 -0.005 0.000 0.965 87 Q CA -0.204 55.641 55.803 0.070 0.000 0.898 87 Q CB 1.060 29.840 28.738 0.071 0.000 1.196 87 Q HN 0.578 nan 8.270 nan 0.000 0.402 88 V N 2.027 121.934 119.914 -0.011 0.000 2.876 88 V HA 0.834 4.955 4.120 0.001 0.000 0.312 88 V C -2.638 173.432 176.094 -0.041 0.000 1.085 88 V CA -2.447 59.826 62.300 -0.045 0.000 0.945 88 V CB 1.889 33.694 31.823 -0.031 0.000 1.017 88 V HN 0.891 nan 8.190 nan 0.000 0.428 89 P HA 0.332 nan 4.420 nan 0.000 0.274 89 P C -0.039 177.155 177.300 -0.175 0.000 1.231 89 P CA 0.184 63.230 63.100 -0.090 0.000 0.790 89 P CB 1.805 33.466 31.700 -0.066 0.000 0.951 90 S N 1.705 117.248 115.700 -0.262 0.000 3.853 90 S HA 0.208 4.679 4.470 0.001 0.000 0.186 90 S C 1.038 175.250 174.600 -0.647 0.000 0.956 90 S CA -0.134 57.690 58.200 -0.627 0.000 1.468 90 S CB -0.712 62.056 63.200 -0.721 0.000 0.854 90 S HN 0.423 nan 8.310 nan 0.000 0.807 91 Y N 1.637 121.949 120.300 0.020 0.000 2.532 91 Y HA 0.557 5.108 4.550 0.002 0.000 0.283 91 Y C 1.719 177.629 175.900 0.017 0.000 1.181 91 Y CA -0.121 57.988 58.100 0.015 0.000 1.256 91 Y CB 0.025 38.491 38.460 0.011 0.000 1.112 91 Y HN 0.871 nan 8.280 nan 0.000 0.521 92 G N 0.466 109.299 108.800 0.054 0.000 2.175 92 G HA2 -0.309 3.651 3.960 0.001 0.000 0.244 92 G HA3 -0.309 3.651 3.960 0.001 0.000 0.244 92 G C 0.082 175.018 174.900 0.060 0.000 0.982 92 G CA 0.341 45.472 45.100 0.052 0.000 0.641 92 G HN 0.423 nan 8.290 nan 0.000 0.527 93 D N -0.085 120.365 120.400 0.085 0.000 2.895 93 D HA 0.482 5.122 4.640 0.001 0.000 0.350 93 D C 1.517 177.872 176.300 0.092 0.000 1.389 93 D CA -0.138 53.912 54.000 0.083 0.000 0.812 93 D CB 0.319 41.176 40.800 0.095 0.000 1.164 93 D HN 0.259 nan 8.370 nan 0.000 0.455 94 E N -0.268 119.970 120.200 0.063 0.000 2.085 94 E HA -0.122 4.229 4.350 0.001 0.000 0.194 94 E C 1.879 178.535 176.600 0.095 0.000 0.994 94 E CA 0.896 57.335 56.400 0.065 0.000 0.801 94 E CB 0.039 29.746 29.700 0.012 0.000 0.743 94 E HN 0.416 nan 8.360 nan 0.000 0.453 95 L N 0.462 121.723 121.223 0.064 0.000 2.131 95 L HA -0.209 4.131 4.340 0.001 0.000 0.210 95 L C 2.452 179.415 176.870 0.156 0.000 1.092 95 L CA 0.944 55.833 54.840 0.080 0.000 0.759 95 L CB -0.264 41.813 42.059 0.031 0.000 0.903 95 L HN 0.176 nan 8.230 nan 0.000 0.435 96 Q N -0.107 119.767 119.800 0.124 0.000 2.137 96 Q HA -0.067 4.274 4.340 0.001 0.000 0.198 96 Q C 2.352 178.436 176.000 0.141 0.000 0.960 96 Q CA 1.207 57.082 55.803 0.120 0.000 0.847 96 Q CB -0.079 28.714 28.738 0.092 0.000 0.915 96 Q HN 0.539 nan 8.270 nan 0.000 0.448 97 L N -0.508 120.815 121.223 0.167 0.000 2.131 97 L HA -0.146 4.195 4.340 0.001 0.000 0.210 97 L C 2.258 179.219 176.870 0.152 0.000 1.092 97 L CA 0.800 55.767 54.840 0.212 0.000 0.759 97 L CB -0.620 41.591 42.059 0.253 0.000 0.903 97 L HN 0.094 nan 8.230 nan 0.000 0.435 98 F N 1.426 121.367 119.950 -0.015 0.000 2.102 98 F HA -0.215 4.313 4.527 0.002 0.000 0.298 98 F C 2.462 178.197 175.800 -0.109 0.000 1.105 98 F CA 1.628 59.569 58.000 -0.100 0.000 1.239 98 F CB -0.145 38.821 39.000 -0.056 0.000 0.991 98 F HN -0.138 nan 8.300 nan 0.000 0.474 99 K N -0.046 120.357 120.400 0.006 0.000 2.032 99 K HA -0.207 4.114 4.320 0.001 0.000 0.209 99 K C 1.981 178.485 176.600 -0.161 0.000 1.048 99 K CA 1.713 57.946 56.287 -0.091 0.000 0.927 99 K CB -0.705 31.824 32.500 0.048 0.000 0.712 99 K HN 0.266 nan 8.250 nan 0.000 0.441 100 L N 1.444 122.632 121.223 -0.059 0.000 2.042 100 L HA -0.169 4.172 4.340 0.001 0.000 0.210 100 L C 2.368 179.160 176.870 -0.131 0.000 1.076 100 L CA 1.519 56.365 54.840 0.010 0.000 0.749 100 L CB -0.288 41.879 42.059 0.179 0.000 0.893 100 L HN 0.244 nan 8.230 nan 0.000 0.432 101 M N -1.733 117.564 119.600 -0.506 0.000 2.086 101 M HA -0.210 4.271 4.480 0.001 0.000 0.261 101 M C 2.165 178.100 176.300 -0.608 0.000 1.067 101 M CA 2.012 56.677 55.300 -1.059 0.000 1.116 101 M CB -0.227 31.595 32.600 -1.297 0.000 1.348 101 M HN 0.366 nan 8.290 nan 0.000 0.407 102 L N 1.014 121.866 121.223 -0.618 0.000 2.083 102 L HA -0.216 4.124 4.340 0.001 0.000 0.209 102 L C 2.213 178.885 176.870 -0.329 0.000 1.083 102 L CA 1.932 56.488 54.840 -0.474 0.000 0.752 102 L CB -0.833 40.915 42.059 -0.519 0.000 0.899 102 L HN 0.452 nan 8.230 nan 0.000 0.433 103 Q N -0.918 118.697 119.800 -0.308 0.000 2.050 103 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 103 Q C 2.192 177.929 176.000 -0.439 0.000 0.980 103 Q CA 1.939 57.501 55.803 -0.401 0.000 0.840 103 Q CB -0.325 28.269 28.738 -0.240 0.000 0.898 103 Q HN 0.561 nan 8.270 nan 0.000 0.424 104 S N 1.142 116.767 115.700 -0.125 0.000 2.359 104 S HA -0.203 4.268 4.470 0.001 0.000 0.224 104 S C 2.135 176.769 174.600 0.056 0.000 1.035 104 S CA 1.174 59.444 58.200 0.118 0.000 1.018 104 S CB -0.380 63.048 63.200 0.380 0.000 0.876 104 S HN 0.516 nan 8.310 nan 0.000 0.448 105 A N 1.070 123.860 122.820 -0.049 0.000 1.902 105 A HA -0.140 4.180 4.320 0.001 0.000 0.217 105 A C 2.159 179.701 177.584 -0.071 0.000 1.181 105 A CA 1.297 53.297 52.037 -0.061 0.000 0.623 105 A CB -0.556 18.385 19.000 -0.099 0.000 0.818 105 A HN 0.433 nan 8.150 nan 0.000 0.443 106 Q N -1.155 118.564 119.800 -0.135 0.000 2.083 106 Q HA -0.173 4.168 4.340 0.001 0.000 0.198 106 Q C 1.964 177.948 176.000 -0.027 0.000 0.969 106 Q CA 1.368 57.104 55.803 -0.111 0.000 0.838 106 Q CB -0.245 28.393 28.738 -0.167 0.000 0.900 106 Q HN 0.802 nan 8.270 nan 0.000 0.436 107 H N 0.406 119.476 119.070 0.001 0.000 2.319 107 H HA -0.105 4.452 4.556 0.001 0.000 0.299 107 H C 2.210 177.535 175.328 -0.004 0.000 1.092 107 H CA 1.273 57.325 56.048 0.007 0.000 1.302 107 H CB -0.408 29.369 29.762 0.026 0.000 1.373 107 H HN 0.253 nan 8.280 nan 0.000 0.497 108 I N 0.464 121.103 120.570 0.114 0.000 2.142 108 I HA -0.248 3.923 4.170 0.001 0.000 0.240 108 I C 2.804 178.918 176.117 -0.004 0.000 1.078 108 I CA 1.077 62.392 61.300 0.025 0.000 1.343 108 I CB -0.479 37.502 38.000 -0.032 0.000 1.046 108 I HN 0.160 nan 8.210 nan 0.000 0.405 109 A N 0.709 123.521 122.820 -0.014 0.000 1.948 109 A HA -0.276 4.045 4.320 0.001 0.000 0.220 109 A C 1.913 179.492 177.584 -0.008 0.000 1.177 109 A CA 2.304 54.325 52.037 -0.028 0.000 0.636 109 A CB -0.688 18.290 19.000 -0.037 0.000 0.815 109 A HN 0.415 nan 8.150 nan 0.000 0.449 110 D N -0.264 120.148 120.400 0.019 0.000 2.081 110 D HA -0.140 4.501 4.640 0.001 0.000 0.194 110 D C 1.829 178.141 176.300 0.020 0.000 0.986 110 D CA 1.517 55.535 54.000 0.031 0.000 0.837 110 D CB -0.799 40.035 40.800 0.056 0.000 0.985 110 D HN 0.626 nan 8.370 nan 0.000 0.448 111 E N 0.201 120.412 120.200 0.018 0.000 2.253 111 E HA -0.167 4.184 4.350 0.001 0.000 0.202 111 E C 1.920 178.512 176.600 -0.012 0.000 1.014 111 E CA 1.150 57.551 56.400 0.001 0.000 0.823 111 E CB 0.030 29.727 29.700 -0.004 0.000 0.736 111 E HN 0.293 nan 8.360 nan 0.000 0.478 112 V N -4.085 115.818 119.914 -0.018 0.000 3.578 112 V HA 0.445 4.566 4.120 0.001 0.000 0.290 112 V C 1.116 177.202 176.094 -0.014 0.000 1.376 112 V CA 0.309 62.591 62.300 -0.030 0.000 1.083 112 V CB 0.209 32.000 31.823 -0.054 0.000 0.911 112 V HN 0.213 nan 8.190 nan 0.000 0.433 113 G N -0.144 108.660 108.800 0.008 0.000 2.176 113 G HA2 -0.106 3.855 3.960 0.001 0.000 0.252 113 G HA3 -0.106 3.855 3.960 0.001 0.000 0.252 113 G C 0.500 175.409 174.900 0.016 0.000 1.024 113 G CA 0.349 45.478 45.100 0.049 0.000 0.755 113 G HN 1.374 nan 8.290 nan 0.000 0.507 114 G N -1.987 106.776 108.800 -0.062 0.000 2.613 114 G HA2 0.789 4.750 3.960 0.001 0.000 0.303 114 G HA3 0.789 4.750 3.960 0.001 0.000 0.303 114 G C -0.442 174.341 174.900 -0.193 0.000 1.312 114 G CA -0.060 44.934 45.100 -0.176 0.000 1.036 114 G HN 1.268 nan 8.290 nan 0.000 0.513 115 V N -0.829 118.952 119.914 -0.222 0.000 2.823 115 V HA 0.583 4.703 4.120 0.001 0.000 0.312 115 V C -0.611 175.436 176.094 -0.078 0.000 1.072 115 V CA -0.719 61.498 62.300 -0.138 0.000 0.937 115 V CB 2.146 33.873 31.823 -0.160 0.000 1.013 115 V HN 0.509 nan 8.190 nan 0.000 0.430 116 V N 7.626 127.513 119.914 -0.044 0.000 2.432 116 V HA 0.415 4.536 4.120 0.001 0.000 0.271 116 V C 0.076 176.166 176.094 -0.006 0.000 1.046 116 V CA -0.051 62.233 62.300 -0.026 0.000 0.945 116 V CB 0.868 32.674 31.823 -0.028 0.000 0.992 116 V HN 0.659 nan 8.190 nan 0.000 0.471 117 L N 4.238 125.466 121.223 0.008 0.000 2.333 117 L HA 0.593 4.934 4.340 0.001 0.000 0.269 117 L C 0.119 177.028 176.870 0.066 0.000 1.010 117 L CA -0.991 53.865 54.840 0.025 0.000 0.818 117 L CB 2.023 44.092 42.059 0.016 0.000 1.306 117 L HN 0.712 nan 8.230 nan 0.000 0.430 118 D N -0.776 119.670 120.400 0.077 0.000 2.376 118 D HA -0.036 4.605 4.640 0.001 0.000 0.268 118 D C 0.673 177.064 176.300 0.152 0.000 1.252 118 D CA -0.250 53.840 54.000 0.151 0.000 1.041 118 D CB 0.261 41.103 40.800 0.069 0.000 1.109 118 D HN 0.652 nan 8.370 nan 0.000 0.552 119 D N -1.470 119.059 120.400 0.216 0.000 2.264 119 D HA -0.209 4.432 4.640 0.001 0.000 0.208 119 D C 1.070 177.419 176.300 0.082 0.000 0.966 119 D CA 0.894 54.986 54.000 0.153 0.000 0.864 119 D CB -0.347 40.571 40.800 0.197 0.000 0.933 119 D HN 0.521 nan 8.370 nan 0.000 0.499 120 Q N -0.344 119.493 119.800 0.061 0.000 2.246 120 Q HA 0.159 4.500 4.340 0.001 0.000 0.202 120 Q C -0.229 175.783 176.000 0.020 0.000 0.883 120 Q CA -0.426 55.395 55.803 0.029 0.000 0.952 120 Q CB 0.435 29.180 28.738 0.012 0.000 1.078 120 Q HN 0.021 nan 8.270 nan 0.000 0.493 121 R N 0.694 121.213 120.500 0.031 0.000 3.423 121 R HA -0.158 4.183 4.340 0.001 0.000 0.271 121 R C -0.881 175.423 176.300 0.006 0.000 1.093 121 R CA 0.746 56.858 56.100 0.020 0.000 0.730 121 R CB -1.856 28.453 30.300 0.015 0.000 1.190 121 R HN 0.357 nan 8.270 nan 0.000 0.437 122 R N -0.403 120.102 120.500 0.007 0.000 2.854 122 R HA 0.430 4.771 4.340 0.001 0.000 0.271 122 R C 0.610 176.910 176.300 0.000 0.000 0.994 122 R CA -1.185 54.913 56.100 -0.004 0.000 0.945 122 R CB 1.343 31.636 30.300 -0.012 0.000 1.194 122 R HN 0.117 nan 8.270 nan 0.000 0.476 123 M N 2.351 121.949 119.600 -0.002 0.000 2.243 123 M HA -0.098 4.382 4.480 0.001 0.000 0.365 123 M C -0.220 176.080 176.300 -0.001 0.000 1.327 123 M CA 0.551 55.851 55.300 0.001 0.000 0.918 123 M CB 0.311 32.913 32.600 0.002 0.000 1.894 123 M HN 0.485 nan 8.290 nan 0.000 0.473 124 M N 6.270 125.874 119.600 0.006 0.000 2.217 124 M HA 0.205 4.686 4.480 0.001 0.000 0.352 124 M C -0.334 175.966 176.300 -0.000 0.000 1.376 124 M CA 0.380 55.686 55.300 0.009 0.000 1.107 124 M CB 0.518 33.133 32.600 0.026 0.000 1.723 124 M HN 0.700 nan 8.290 nan 0.000 0.461 125 T N 2.945 117.490 114.554 -0.014 0.000 2.942 125 T HA 0.653 5.004 4.350 0.001 0.000 0.289 125 T C -2.317 172.378 174.700 -0.009 0.000 1.044 125 T CA -1.772 60.319 62.100 -0.014 0.000 1.023 125 T CB 1.336 70.188 68.868 -0.026 0.000 1.123 125 T HN 0.461 nan 8.240 nan 0.000 0.512 126 P HA -0.091 nan 4.420 nan 0.000 0.218 126 P C 1.561 178.858 177.300 -0.004 0.000 1.148 126 P CA 0.851 63.957 63.100 0.010 0.000 0.822 126 P CB 0.146 31.851 31.700 0.008 0.000 0.784 127 Q N 0.031 119.816 119.800 -0.025 0.000 2.172 127 Q HA -0.186 4.155 4.340 0.001 0.000 0.200 127 Q C 2.044 177.992 176.000 -0.086 0.000 0.964 127 Q CA 1.344 57.120 55.803 -0.045 0.000 0.855 127 Q CB -0.180 28.532 28.738 -0.044 0.000 0.918 127 Q HN -0.074 nan 8.270 nan 0.000 0.444 128 K N 0.461 120.793 120.400 -0.114 0.000 2.155 128 K HA -0.036 4.284 4.320 0.001 0.000 0.203 128 K C 1.847 178.271 176.600 -0.293 0.000 1.052 128 K CA 0.889 57.029 56.287 -0.244 0.000 0.948 128 K CB -0.186 32.168 32.500 -0.243 0.000 0.728 128 K HN 0.268 nan 8.250 nan 0.000 0.448 129 L N 0.038 121.225 121.223 -0.060 0.000 2.027 129 L HA -0.120 4.220 4.340 0.001 0.000 0.206 129 L C 2.439 179.344 176.870 0.058 0.000 1.074 129 L CA 1.381 56.311 54.840 0.150 0.000 0.745 129 L CB -0.347 41.833 42.059 0.203 0.000 0.898 129 L HN 0.144 nan 8.230 nan 0.000 0.433 130 R N -0.188 120.306 120.500 -0.009 0.000 2.120 130 R HA -0.192 4.148 4.340 0.001 0.000 0.234 130 R C 2.165 178.419 176.300 -0.076 0.000 1.123 130 R CA 1.256 57.333 56.100 -0.038 0.000 0.975 130 R CB -0.209 30.074 30.300 -0.029 0.000 0.866 130 R HN 0.445 nan 8.270 nan 0.000 0.446 131 E N 0.276 120.410 120.200 -0.110 0.000 2.107 131 E HA -0.176 4.175 4.350 0.001 0.000 0.191 131 E C 1.436 177.995 176.600 -0.068 0.000 0.982 131 E CA 0.938 57.270 56.400 -0.113 0.000 0.809 131 E CB -0.026 29.575 29.700 -0.164 0.000 0.756 131 E HN 0.464 nan 8.360 nan 0.000 0.459 132 Y N 1.018 121.245 120.300 -0.123 0.000 2.145 132 Y HA -0.243 4.307 4.550 0.001 0.000 0.286 132 Y C 2.695 178.365 175.900 -0.384 0.000 1.145 132 Y CA 1.263 59.233 58.100 -0.217 0.000 1.148 132 Y CB 0.022 38.350 38.460 -0.220 0.000 0.981 132 Y HN 0.145 nan 8.280 nan 0.000 0.507 133 Q N 0.006 119.618 119.800 -0.314 0.000 2.135 133 Q HA -0.219 4.122 4.340 0.001 0.000 0.204 133 Q C 1.472 177.376 176.000 -0.160 0.000 0.981 133 Q CA 1.716 57.317 55.803 -0.336 0.000 0.856 133 Q CB -0.216 28.362 28.738 -0.267 0.000 0.902 133 Q HN 0.470 nan 8.270 nan 0.000 0.425 134 D N 0.499 120.838 120.400 -0.102 0.000 2.219 134 D HA -0.087 4.554 4.640 0.001 0.000 0.205 134 D C 1.665 177.937 176.300 -0.047 0.000 0.970 134 D CA 0.843 54.805 54.000 -0.062 0.000 0.851 134 D CB -0.029 40.742 40.800 -0.048 0.000 0.943 134 D HN 0.256 nan 8.370 nan 0.000 0.488 135 I N 0.183 120.730 120.570 -0.038 0.000 2.353 135 I HA -0.160 4.010 4.170 0.001 0.000 0.248 135 I C 2.145 178.241 176.117 -0.034 0.000 1.119 135 I CA 0.617 61.908 61.300 -0.014 0.000 1.417 135 I CB -0.051 37.970 38.000 0.035 0.000 1.078 135 I HN -0.021 nan 8.210 nan 0.000 0.421 136 I N 0.563 121.091 120.570 -0.071 0.000 2.202 136 I HA -0.254 3.917 4.170 0.001 0.000 0.242 136 I C 2.709 178.793 176.117 -0.054 0.000 1.091 136 I CA 1.367 62.623 61.300 -0.074 0.000 1.368 136 I CB -0.356 37.571 38.000 -0.122 0.000 1.058 136 I HN 0.139 nan 8.210 nan 0.000 0.410 137 R N 0.508 120.974 120.500 -0.057 0.000 2.081 137 R HA -0.205 4.136 4.340 0.001 0.000 0.235 137 R C 2.251 178.534 176.300 -0.029 0.000 1.131 137 R CA 1.514 57.591 56.100 -0.039 0.000 0.960 137 R CB -0.416 29.860 30.300 -0.039 0.000 0.856 137 R HN 0.406 nan 8.270 nan 0.000 0.436 138 E N 0.763 120.947 120.200 -0.028 0.000 2.097 138 E HA -0.198 4.153 4.350 0.001 0.000 0.196 138 E C 1.790 178.380 176.600 -0.017 0.000 1.000 138 E CA 1.524 57.913 56.400 -0.019 0.000 0.804 138 E CB 0.141 29.831 29.700 -0.017 0.000 0.740 138 E HN 0.139 nan 8.360 nan 0.000 0.454 139 V N 1.149 121.052 119.914 -0.019 0.000 2.548 139 V HA -0.160 3.961 4.120 0.001 0.000 0.249 139 V C 1.922 178.005 176.094 -0.019 0.000 1.055 139 V CA 1.596 63.885 62.300 -0.017 0.000 1.065 139 V CB -0.293 31.518 31.823 -0.019 0.000 0.681 139 V HN 0.195 nan 8.190 nan 0.000 0.462 140 K N 0.084 120.471 120.400 -0.021 0.000 2.589 140 K HA -0.063 4.258 4.320 0.001 0.000 0.192 140 K C 0.665 177.257 176.600 -0.013 0.000 1.029 140 K CA 0.666 56.942 56.287 -0.018 0.000 1.031 140 K CB -0.011 32.478 32.500 -0.018 0.000 0.821 140 K HN 0.533 nan 8.250 nan 0.000 0.502 141 D N 0.337 120.730 120.400 -0.012 0.000 2.999 141 D HA 0.079 4.720 4.640 0.001 0.000 0.273 141 D C 1.776 178.071 176.300 -0.008 0.000 1.485 141 D CA 0.790 54.785 54.000 -0.009 0.000 1.101 141 D CB -0.746 40.048 40.800 -0.009 0.000 1.109 141 D HN -0.047 nan 8.370 nan 0.000 0.368 142 A N 1.059 123.874 122.820 -0.008 0.000 1.971 142 A HA -0.300 4.021 4.320 0.001 0.000 0.231 142 A C 0.997 178.578 177.584 -0.005 0.000 1.546 142 A CA 2.595 54.629 52.037 -0.006 0.000 0.716 142 A CB -1.739 17.257 19.000 -0.006 0.000 0.839 142 A HN 0.605 nan 8.150 nan 0.000 0.513 143 N N 0.000 118.696 118.700 -0.007 0.000 1.763 143 N HA 0.000 4.741 4.740 0.001 0.000 0.220 143 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 143 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 143 N HN 0.000 nan 8.380 nan 0.000 0.667