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 1nrr_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.150 176.117 0.054 0.000 1.063 16 I CA 0.000 61.334 61.300 0.057 0.000 1.566 16 I CB 0.000 38.017 38.000 0.028 0.000 1.214 17 V N 5.398 125.349 119.914 0.061 0.000 2.417 17 V HA 0.507 4.563 4.120 -0.108 0.000 0.291 17 V C 0.605 176.734 176.094 0.058 0.000 1.024 17 V CA -0.408 61.926 62.300 0.055 0.000 0.861 17 V CB 1.445 33.302 31.823 0.056 0.000 0.985 17 V HN 0.859 nan 8.190 nan 0.000 0.436 18 E N 1.746 121.974 120.200 0.045 0.000 2.694 18 E HA -0.172 4.113 4.350 -0.108 0.000 0.272 18 E C 0.581 177.209 176.600 0.046 0.000 1.040 18 E CA 0.980 57.405 56.400 0.042 0.000 0.809 18 E CB -1.144 28.584 29.700 0.046 0.000 1.389 18 E HN 1.001 nan 8.360 nan 0.000 0.413 19 G N -0.093 108.730 108.800 0.038 0.000 2.782 19 G HA2 0.731 4.627 3.960 -0.108 0.000 0.201 19 G HA3 0.731 4.627 3.960 -0.108 0.000 0.201 19 G C -0.095 174.815 174.900 0.016 0.000 1.374 19 G CA 0.406 45.525 45.100 0.031 0.000 1.039 19 G HN 0.396 nan 8.290 nan 0.000 0.576 20 S N -1.306 114.396 115.700 0.004 0.000 2.596 20 S HA 0.448 4.853 4.470 -0.108 0.000 0.270 20 S C -1.913 172.679 174.600 -0.013 0.000 1.155 20 S CA -0.889 57.312 58.200 0.002 0.000 0.827 20 S CB 1.824 65.029 63.200 0.009 0.000 1.130 20 S HN 0.345 nan 8.310 nan 0.000 0.467 21 D N 1.814 122.212 120.400 -0.002 0.000 2.450 21 D HA 0.501 5.076 4.640 -0.108 0.000 0.247 21 D C 0.710 177.025 176.300 0.025 0.000 1.162 21 D CA 0.528 54.530 54.000 0.003 0.000 0.879 21 D CB 0.695 41.517 40.800 0.038 0.000 1.163 21 D HN 0.864 nan 8.370 nan 0.000 0.472 22 A N 3.235 126.071 122.820 0.026 0.000 2.386 22 A HA 0.145 4.400 4.320 -0.108 0.000 0.246 22 A C 0.545 178.199 177.584 0.117 0.000 1.089 22 A CA -0.260 51.801 52.037 0.041 0.000 0.790 22 A CB 0.276 19.283 19.000 0.012 0.000 1.042 22 A HN 0.565 nan 8.150 nan 0.000 0.497 23 E N 0.392 120.593 120.200 0.001 0.000 2.319 23 E HA 0.290 4.576 4.350 -0.108 0.000 0.268 23 E C -0.362 176.146 176.600 -0.153 0.000 1.050 23 E CA -0.758 55.604 56.400 -0.062 0.000 0.878 23 E CB 0.735 30.394 29.700 -0.068 0.000 1.066 23 E HN 0.440 nan 8.360 nan 0.000 0.406 24 I N 1.832 122.256 120.570 -0.243 0.000 2.752 24 I HA -0.066 4.040 4.170 -0.108 0.000 0.289 24 I C 1.569 177.612 176.117 -0.123 0.000 1.197 24 I CA 1.106 62.247 61.300 -0.264 0.000 1.432 24 I CB -0.425 37.459 38.000 -0.194 0.000 1.359 24 I HN 0.969 nan 8.210 nan 0.000 0.571 25 G N 5.394 114.147 108.800 -0.079 0.000 2.175 25 G HA2 -0.365 3.530 3.960 -0.108 0.000 0.265 25 G HA3 -0.365 3.530 3.960 -0.108 0.000 0.265 25 G C 1.105 175.849 174.900 -0.259 0.000 0.979 25 G CA 0.710 45.738 45.100 -0.121 0.000 0.663 25 G HN 0.621 nan 8.290 nan 0.000 0.533 26 M N -0.050 119.399 119.600 -0.251 0.000 2.202 26 M HA 0.029 4.445 4.480 -0.108 0.000 0.262 26 M C 1.589 177.545 176.300 -0.572 0.000 1.063 26 M CA 2.028 57.133 55.300 -0.325 0.000 1.097 26 M CB 0.100 32.565 32.600 -0.224 0.000 1.382 26 M HN 0.488 nan 8.290 nan 0.000 0.413 27 S N -0.352 114.971 115.700 -0.628 0.000 2.317 27 S HA 0.315 4.720 4.470 -0.108 0.000 0.144 27 S C -2.191 171.786 174.600 -1.040 0.000 1.660 27 S CA -1.320 56.273 58.200 -1.011 0.000 1.273 27 S CB 0.525 63.403 63.200 -0.537 0.000 1.330 27 S HN 0.091 nan 8.310 nan 0.000 0.395 28 P HA 0.097 nan 4.420 nan 0.000 0.237 28 P C 0.664 177.745 177.300 -0.364 0.000 1.178 28 P CA 0.356 63.096 63.100 -0.601 0.000 0.766 28 P CB -0.367 31.068 31.700 -0.441 0.000 0.876 29 W N -1.110 120.167 121.300 -0.039 0.000 3.197 29 W HA 0.384 4.985 4.660 -0.098 0.000 0.274 29 W C 0.569 177.102 176.519 0.022 0.000 1.297 29 W CA -0.523 56.804 57.345 -0.030 0.000 1.662 29 W CB -1.384 28.049 29.460 -0.045 0.000 1.106 29 W HN -0.163 nan 8.180 nan 0.000 0.663 30 Q N 2.304 122.118 119.800 0.024 0.000 2.311 30 Q HA 0.325 4.600 4.340 -0.108 0.000 0.272 30 Q C -0.712 175.417 176.000 0.216 0.000 1.012 30 Q CA 0.182 56.048 55.803 0.105 0.000 0.891 30 Q CB 0.921 29.606 28.738 -0.088 0.000 1.201 30 Q HN 0.116 nan 8.270 nan 0.000 0.391 31 V N 5.151 125.235 119.914 0.284 0.000 2.823 31 V HA 0.460 4.516 4.120 -0.108 0.000 0.312 31 V C -0.378 175.945 176.094 0.382 0.000 1.072 31 V CA -0.969 61.507 62.300 0.293 0.000 0.937 31 V CB 1.841 33.799 31.823 0.225 0.000 1.013 31 V HN 0.956 nan 8.190 nan 0.000 0.430 32 M N 4.361 124.120 119.600 0.265 0.000 2.180 32 M HA 0.562 4.978 4.480 -0.108 0.000 0.350 32 M C -1.419 174.978 176.300 0.162 0.000 1.125 32 M CA -0.456 54.941 55.300 0.160 0.000 1.031 32 M CB 1.087 33.570 32.600 -0.195 0.000 1.623 32 M HN 0.647 nan 8.290 nan 0.000 0.451 33 L N 5.925 127.255 121.223 0.178 0.000 2.255 33 L HA 0.447 4.723 4.340 -0.108 0.000 0.289 33 L C -1.658 175.310 176.870 0.163 0.000 1.046 33 L CA -0.293 54.635 54.840 0.147 0.000 0.816 33 L CB 0.554 42.677 42.059 0.107 0.000 1.197 33 L HN 0.730 nan 8.230 nan 0.000 0.427 34 F N 4.967 124.912 119.950 -0.008 0.000 2.493 34 F HA 0.478 4.953 4.527 -0.088 0.000 0.329 34 F C 0.427 176.215 175.800 -0.021 0.000 1.126 34 F CA -0.574 57.410 58.000 -0.028 0.000 0.937 34 F CB 1.239 40.209 39.000 -0.049 0.000 1.146 34 F HN 0.416 nan 8.300 nan 0.000 0.442 35 R N 1.666 121.794 120.500 -0.620 0.000 2.811 35 R HA 0.309 4.585 4.340 -0.108 0.000 0.237 35 R C -0.286 175.752 176.300 -0.437 0.000 1.231 35 R CA -0.447 55.396 56.100 -0.428 0.000 1.070 35 R CB 0.695 30.767 30.300 -0.379 0.000 1.126 35 R HN 0.620 nan 8.270 nan 0.000 0.540 36 S N 1.409 117.053 115.700 -0.094 0.000 2.465 36 S HA 0.189 4.594 4.470 -0.108 0.000 0.280 36 S C -2.034 172.516 174.600 -0.084 0.000 1.232 36 S CA -1.468 56.688 58.200 -0.074 0.000 1.066 36 S CB 0.414 63.590 63.200 -0.040 0.000 0.929 36 S HN 0.272 nan 8.310 nan 0.000 0.494 37 P HA 0.091 nan 4.420 nan 0.000 0.269 37 P C -0.689 176.512 177.300 -0.166 0.000 1.209 37 P CA -0.252 62.794 63.100 -0.090 0.000 0.776 37 P CB 0.321 31.974 31.700 -0.077 0.000 0.876 38 Q N 2.033 121.749 119.800 -0.140 0.000 2.271 38 Q HA 0.132 4.408 4.340 -0.108 0.000 0.273 38 Q C 0.088 175.838 176.000 -0.417 0.000 1.051 38 Q CA 0.583 56.228 55.803 -0.264 0.000 0.901 38 Q CB 0.251 29.099 28.738 0.183 0.000 1.174 38 Q HN 0.553 nan 8.270 nan 0.000 0.385 39 E N 1.115 120.728 120.200 -0.977 0.000 2.380 39 E HA 0.324 4.609 4.350 -0.108 0.000 0.281 39 E C -1.432 174.831 176.600 -0.561 0.000 0.999 39 E CA -0.976 55.123 56.400 -0.502 0.000 0.800 39 E CB 0.748 30.300 29.700 -0.246 0.000 1.228 39 E HN 0.306 nan 8.360 nan 0.000 0.436 40 L N 2.664 123.815 121.223 -0.120 0.000 2.462 40 L HA 0.167 4.443 4.340 -0.108 0.000 0.272 40 L C -0.363 176.491 176.870 -0.027 0.000 1.166 40 L CA 0.179 55.038 54.840 0.032 0.000 0.880 40 L CB 0.639 42.754 42.059 0.092 0.000 1.142 40 L HN 0.883 nan 8.230 nan 0.000 0.473 41 L N 4.164 125.384 121.223 -0.005 0.000 2.356 41 L HA 0.331 4.607 4.340 -0.108 0.000 0.193 41 L C 0.195 177.094 176.870 0.049 0.000 1.087 41 L CA 0.819 55.656 54.840 -0.004 0.000 0.817 41 L CB 0.486 42.522 42.059 -0.039 0.000 1.035 41 L HN 0.767 nan 8.230 nan 0.000 0.482 42 c N -2.777 115.875 118.600 0.088 0.000 3.284 42 c HA 0.645 5.150 4.570 -0.108 0.000 0.348 42 c C 0.248 174.452 174.090 0.191 0.000 1.448 42 c CA -0.842 55.556 56.329 0.114 0.000 1.223 42 c CB 0.780 43.316 42.510 0.043 0.000 1.588 42 c HN 0.440 nan 8.230 nan 0.000 0.451 43 G N 0.009 108.931 108.800 0.203 0.000 2.522 43 G HA2 0.835 4.731 3.960 -0.108 0.000 0.304 43 G HA3 0.835 4.731 3.960 -0.108 0.000 0.304 43 G C -0.655 174.363 174.900 0.197 0.000 1.210 43 G CA 0.485 45.735 45.100 0.250 0.000 0.960 43 G HN 1.651 nan 8.290 nan 0.000 0.497 44 A N -0.889 122.062 122.820 0.218 0.000 2.540 44 A HA 0.840 5.096 4.320 -0.108 0.000 0.291 44 A C -0.428 177.290 177.584 0.224 0.000 1.083 44 A CA 0.135 52.292 52.037 0.200 0.000 0.650 44 A CB 1.046 20.158 19.000 0.187 0.000 1.292 44 A HN 2.104 nan 8.150 nan 0.000 0.435 45 S N -0.648 115.183 115.700 0.219 0.000 2.546 45 S HA 0.684 5.089 4.470 -0.108 0.000 0.274 45 S C -1.260 173.472 174.600 0.221 0.000 1.121 45 S CA -0.560 57.785 58.200 0.241 0.000 0.887 45 S CB 1.419 64.752 63.200 0.221 0.000 1.094 45 S HN 1.830 nan 8.310 nan 0.000 0.474 46 L N 3.241 124.604 121.223 0.233 0.000 2.260 46 L HA 0.556 4.832 4.340 -0.108 0.000 0.289 46 L C 0.535 177.491 176.870 0.143 0.000 1.057 46 L CA -0.416 54.539 54.840 0.192 0.000 0.811 46 L CB 0.465 42.620 42.059 0.160 0.000 1.184 46 L HN 0.868 nan 8.230 nan 0.000 0.429 47 I N 1.273 121.938 120.570 0.159 0.000 4.070 47 I HA 0.396 4.502 4.170 -0.108 0.000 0.328 47 I C 0.410 176.609 176.117 0.137 0.000 1.298 47 I CA 0.289 61.656 61.300 0.111 0.000 1.173 47 I CB 0.103 38.164 38.000 0.102 0.000 1.051 47 I HN 0.599 nan 8.210 nan 0.000 0.409 48 S N 0.312 116.149 115.700 0.229 0.000 2.661 48 S HA 0.167 4.573 4.470 -0.108 0.000 0.268 48 S C 0.131 174.993 174.600 0.438 0.000 1.162 48 S CA -0.047 58.347 58.200 0.323 0.000 0.817 48 S CB 0.887 64.292 63.200 0.341 0.000 1.141 48 S HN 0.322 nan 8.310 nan 0.000 0.477 49 D N 0.016 120.729 120.400 0.522 0.000 2.350 49 D HA -0.035 4.541 4.640 -0.108 0.000 0.216 49 D C 1.155 177.558 176.300 0.173 0.000 0.968 49 D CA 0.545 54.767 54.000 0.370 0.000 0.894 49 D CB -0.045 40.697 40.800 -0.098 0.000 0.909 49 D HN 0.362 nan 8.370 nan 0.000 0.520 50 R N -1.311 119.262 120.500 0.123 0.000 2.394 50 R HA 0.157 4.432 4.340 -0.108 0.000 0.220 50 R C -0.406 175.773 176.300 -0.203 0.000 0.887 50 R CA -0.056 55.985 56.100 -0.099 0.000 1.034 50 R CB 0.372 30.485 30.300 -0.313 0.000 1.179 50 R HN 0.125 nan 8.270 nan 0.000 0.561 51 W N 0.541 121.908 121.300 0.111 0.000 2.529 51 W HA 0.486 5.081 4.660 -0.108 0.000 0.321 51 W C -0.422 176.165 176.519 0.112 0.000 1.047 51 W CA -0.689 56.716 57.345 0.101 0.000 1.216 51 W CB 1.742 31.246 29.460 0.073 0.000 1.357 51 W HN -0.413 nan 8.180 nan 0.000 0.489 52 V N 4.867 125.021 119.914 0.401 0.000 2.540 52 V HA 0.397 4.453 4.120 -0.108 0.000 0.302 52 V C -0.737 175.530 176.094 0.289 0.000 1.035 52 V CA -1.052 61.421 62.300 0.288 0.000 0.873 52 V CB 1.574 33.529 31.823 0.220 0.000 0.992 52 V HN 0.326 nan 8.190 nan 0.000 0.428 53 L N 4.352 125.719 121.223 0.239 0.000 2.307 53 L HA 0.843 5.118 4.340 -0.108 0.000 0.282 53 L C 0.072 177.061 176.870 0.198 0.000 1.051 53 L CA 1.007 55.980 54.840 0.222 0.000 0.804 53 L CB 1.781 43.957 42.059 0.195 0.000 1.197 53 L HN 0.850 nan 8.230 nan 0.000 0.431 54 T N 2.606 117.271 114.554 0.184 0.000 2.731 54 T HA 0.766 5.051 4.350 -0.108 0.000 0.300 54 T C -1.418 173.340 174.700 0.097 0.000 1.283 54 T CA -0.110 62.070 62.100 0.135 0.000 1.005 54 T CB 1.264 70.197 68.868 0.109 0.000 1.420 54 T HN 0.808 nan 8.240 nan 0.000 0.503 55 A N 0.974 123.812 122.820 0.030 0.000 2.362 55 A HA 0.667 4.923 4.320 -0.108 0.000 0.276 55 A C 1.532 179.037 177.584 -0.132 0.000 1.153 55 A CA 0.306 52.331 52.037 -0.019 0.000 0.813 55 A CB 0.077 19.057 19.000 -0.035 0.000 1.081 55 A HN 1.182 nan 8.150 nan 0.000 0.507 56 A N 1.839 124.532 122.820 -0.212 0.000 1.986 56 A HA -0.220 4.036 4.320 -0.108 0.000 0.220 56 A C 1.800 179.176 177.584 -0.347 0.000 1.171 56 A CA 1.930 53.709 52.037 -0.429 0.000 0.640 56 A CB -0.991 17.387 19.000 -1.037 0.000 0.811 56 A HN 1.118 nan 8.150 nan 0.000 0.451 57 H N -1.804 117.147 119.070 -0.198 0.000 2.559 57 H HA -0.039 4.453 4.556 -0.107 0.000 0.273 57 H C 1.644 176.996 175.328 0.040 0.000 1.000 57 H CA 1.238 57.318 56.048 0.053 0.000 1.195 57 H CB -0.726 29.152 29.762 0.194 0.000 1.368 57 H HN 0.448 nan 8.280 nan 0.000 0.592 58 c N 1.250 119.637 118.600 -0.355 0.000 2.448 58 c HA 0.187 4.692 4.570 -0.108 0.000 0.280 58 c C 1.539 175.587 174.090 -0.071 0.000 1.398 58 c CA -0.213 55.991 56.329 -0.209 0.000 1.774 58 c CB -0.734 41.675 42.510 -0.169 0.000 1.888 58 c HN 0.353 nan 8.230 nan 0.000 0.519 59 L N 0.705 121.894 121.223 -0.056 0.000 2.387 59 L HA 0.424 4.699 4.340 -0.108 0.000 0.266 59 L C 0.723 177.583 176.870 -0.017 0.000 1.059 59 L CA -0.070 54.752 54.840 -0.030 0.000 0.801 59 L CB 0.822 42.865 42.059 -0.026 0.000 1.223 59 L HN 0.150 nan 8.230 nan 0.000 0.456 60 T N -3.421 111.110 114.554 -0.039 0.000 2.944 60 T HA 0.246 4.532 4.350 -0.108 0.000 0.284 60 T C 0.768 175.444 174.700 -0.040 0.000 1.010 60 T CA -0.733 61.341 62.100 -0.043 0.000 1.025 60 T CB 1.642 70.484 68.868 -0.044 0.000 1.079 60 T HN 0.519 nan 8.240 nan 0.000 0.516 61 E N 1.057 121.228 120.200 -0.048 0.000 2.136 61 E HA -0.216 4.069 4.350 -0.108 0.000 0.208 61 E C 1.883 178.466 176.600 -0.029 0.000 1.035 61 E CA 1.746 58.120 56.400 -0.044 0.000 0.838 61 E CB -0.526 29.139 29.700 -0.059 0.000 0.748 61 E HN 0.624 nan 8.360 nan 0.000 0.459 62 N N 0.600 119.282 118.700 -0.031 0.000 2.381 62 N HA -0.109 4.567 4.740 -0.108 0.000 0.182 62 N C 0.663 176.160 175.510 -0.022 0.000 1.025 62 N CA 0.874 53.909 53.050 -0.025 0.000 0.888 62 N CB -0.010 38.460 38.487 -0.027 0.000 0.965 62 N HN 0.236 nan 8.380 nan 0.000 0.438 63 D N 0.442 120.826 120.400 -0.027 0.000 2.277 63 D HA 0.064 4.639 4.640 -0.108 0.000 0.208 63 D C 0.640 176.923 176.300 -0.028 0.000 0.962 63 D CA 0.530 54.510 54.000 -0.033 0.000 0.865 63 D CB 0.628 41.404 40.800 -0.040 0.000 0.939 63 D HN 0.235 nan 8.370 nan 0.000 0.510 64 L N -0.394 120.823 121.223 -0.010 0.000 2.283 64 L HA 0.492 4.768 4.340 -0.108 0.000 0.259 64 L C -0.749 176.148 176.870 0.046 0.000 1.027 64 L CA -1.009 53.839 54.840 0.013 0.000 0.828 64 L CB 1.582 43.649 42.059 0.014 0.000 1.380 64 L HN -0.307 nan 8.230 nan 0.000 0.425 65 L N 0.437 121.716 121.223 0.094 0.000 2.350 65 L HA 0.714 4.990 4.340 -0.108 0.000 0.260 65 L C -0.720 176.230 176.870 0.133 0.000 1.015 65 L CA -0.637 54.272 54.840 0.114 0.000 0.821 65 L CB 2.370 44.528 42.059 0.164 0.000 1.370 65 L HN 0.232 nan 8.230 nan 0.000 0.416 66 V N 2.230 122.206 119.914 0.102 0.000 2.540 66 V HA 0.589 4.644 4.120 -0.108 0.000 0.302 66 V C -0.527 175.610 176.094 0.071 0.000 1.035 66 V CA -0.721 61.640 62.300 0.101 0.000 0.873 66 V CB 2.142 34.022 31.823 0.096 0.000 0.992 66 V HN 0.638 nan 8.190 nan 0.000 0.428 67 R N 5.808 126.341 120.500 0.055 0.000 2.360 67 R HA 0.697 4.973 4.340 -0.108 0.000 0.318 67 R C -1.192 175.142 176.300 0.058 0.000 0.950 67 R CA -0.465 55.639 56.100 0.006 0.000 0.837 67 R CB 1.803 32.033 30.300 -0.116 0.000 1.165 67 R HN 0.580 nan 8.270 nan 0.000 0.458 68 I N 0.472 121.087 120.570 0.075 0.000 2.530 68 I HA 0.456 4.562 4.170 -0.108 0.000 0.297 68 I C 1.008 177.187 176.117 0.103 0.000 1.011 68 I CA -0.719 60.649 61.300 0.114 0.000 1.107 68 I CB 2.049 40.127 38.000 0.129 0.000 1.285 68 I HN 0.873 nan 8.210 nan 0.000 0.436 69 G N 3.296 112.172 108.800 0.127 0.000 2.136 69 G HA2 -0.219 3.677 3.960 -0.108 0.000 0.242 69 G HA3 -0.219 3.677 3.960 -0.108 0.000 0.242 69 G C 0.125 175.080 174.900 0.092 0.000 0.989 69 G CA -0.287 44.889 45.100 0.127 0.000 0.682 69 G HN 0.624 nan 8.290 nan 0.000 0.522 70 K N -1.303 119.184 120.400 0.145 0.000 2.138 70 K HA 0.548 4.803 4.320 -0.108 0.000 0.251 70 K C 0.783 177.593 176.600 0.350 0.000 1.015 70 K CA -0.108 56.270 56.287 0.152 0.000 0.917 70 K CB 1.049 33.569 32.500 0.034 0.000 1.021 70 K HN 0.347 nan 8.250 nan 0.000 0.485 71 H N -0.570 118.601 119.070 0.170 0.000 1.955 71 H HA 0.095 4.575 4.556 -0.127 0.000 0.196 71 H C 0.054 175.571 175.328 0.315 0.000 0.891 71 H CA 0.227 56.402 56.048 0.213 0.000 1.001 71 H CB 0.349 30.130 29.762 0.032 0.000 1.195 71 H HN 0.484 nan 8.280 nan 0.000 0.384 72 S N 0.890 116.639 115.700 0.080 0.000 2.549 72 S HA 0.088 4.494 4.470 -0.108 0.000 0.279 72 S C 1.463 175.997 174.600 -0.111 0.000 1.321 72 S CA -0.143 58.056 58.200 -0.003 0.000 1.054 72 S CB 0.815 64.002 63.200 -0.021 0.000 0.899 72 S HN 0.524 nan 8.310 nan 0.000 0.497 73 R N 2.672 123.097 120.500 -0.125 0.000 2.075 73 R HA -0.076 4.200 4.340 -0.108 0.000 0.230 73 R C 1.919 178.021 176.300 -0.330 0.000 1.140 73 R CA 2.304 58.161 56.100 -0.405 0.000 0.928 73 R CB -0.970 29.250 30.300 -0.133 0.000 0.834 73 R HN 0.718 nan 8.270 nan 0.000 0.429 74 T N 1.064 115.520 114.554 -0.163 0.000 3.035 74 T HA 0.118 4.404 4.350 -0.108 0.000 0.259 74 T C 0.280 174.923 174.700 -0.094 0.000 1.078 74 T CA 0.158 62.194 62.100 -0.106 0.000 1.132 74 T CB 0.111 68.954 68.868 -0.042 0.000 0.900 74 T HN 0.205 nan 8.240 nan 0.000 0.480 75 R N 0.853 121.300 120.500 -0.088 0.000 2.594 75 R HA 0.243 4.518 4.340 -0.108 0.000 0.272 75 R C 0.099 176.352 176.300 -0.079 0.000 1.074 75 R CA -0.309 55.752 56.100 -0.064 0.000 1.105 75 R CB 0.527 30.790 30.300 -0.063 0.000 1.008 75 R HN 0.251 nan 8.270 nan 0.000 0.472 76 Y N 1.651 121.876 120.300 -0.124 0.000 2.786 76 Y HA 0.050 4.573 4.550 -0.046 0.000 0.466 76 Y C 1.631 177.468 175.900 -0.105 0.000 1.433 76 Y CA 0.160 58.180 58.100 -0.133 0.000 1.983 76 Y CB 0.343 38.733 38.460 -0.116 0.000 1.771 76 Y HN 0.571 nan 8.280 nan 0.000 0.667 77 R N -1.015 119.085 120.500 -0.668 0.000 2.851 77 R HA 0.271 4.547 4.340 -0.108 0.000 0.177 77 R C 0.037 176.182 176.300 -0.258 0.000 0.888 77 R CA 0.540 56.312 56.100 -0.548 0.000 1.326 77 R CB 0.073 30.267 30.300 -0.176 0.000 1.668 77 R HN 0.746 nan 8.270 nan 0.000 0.575 78 N N 0.090 118.671 118.700 -0.198 0.000 2.197 78 N HA 0.240 4.915 4.740 -0.108 0.000 0.228 78 N C 0.459 175.916 175.510 -0.088 0.000 1.212 78 N CA -0.118 52.876 53.050 -0.095 0.000 0.883 78 N CB 0.975 39.435 38.487 -0.046 0.000 1.107 78 N HN 0.115 nan 8.380 nan 0.000 0.519 79 I N 0.419 120.887 120.570 -0.171 0.000 3.132 79 I HA 0.038 4.143 4.170 -0.108 0.000 0.255 79 I C 0.992 177.055 176.117 -0.089 0.000 1.118 79 I CA 0.479 61.666 61.300 -0.187 0.000 1.463 79 I CB -0.665 37.073 38.000 -0.438 0.000 1.356 79 I HN 0.143 nan 8.210 nan 0.000 0.463 80 E N 3.535 123.651 120.200 -0.141 0.000 2.373 80 E HA 0.245 4.531 4.350 -0.108 0.000 0.263 80 E C -0.608 175.992 176.600 0.001 0.000 1.073 80 E CA -0.387 55.974 56.400 -0.064 0.000 0.894 80 E CB 0.938 30.569 29.700 -0.115 0.000 1.008 80 E HN 0.118 nan 8.360 nan 0.000 0.420 81 K N 2.693 123.120 120.400 0.046 0.000 2.345 81 K HA 0.389 4.644 4.320 -0.108 0.000 0.255 81 K C -0.618 176.020 176.600 0.062 0.000 0.934 81 K CA -0.793 55.535 56.287 0.068 0.000 0.801 81 K CB 1.574 34.124 32.500 0.083 0.000 1.137 81 K HN 0.529 nan 8.250 nan 0.000 0.424 82 I N 2.065 122.672 120.570 0.061 0.000 2.377 82 I HA 0.311 4.417 4.170 -0.108 0.000 0.293 82 I C 0.032 176.172 176.117 0.040 0.000 0.987 82 I CA -0.520 60.805 61.300 0.041 0.000 1.185 82 I CB 1.433 39.447 38.000 0.023 0.000 1.341 82 I HN 0.510 nan 8.210 nan 0.000 0.455 83 S N 5.939 121.665 115.700 0.042 0.000 2.569 83 S HA 0.700 5.106 4.470 -0.108 0.000 0.280 83 S C -0.525 174.093 174.600 0.031 0.000 1.111 83 S CA -0.949 57.271 58.200 0.033 0.000 0.887 83 S CB 2.626 65.847 63.200 0.035 0.000 1.095 83 S HN 0.490 nan 8.310 nan 0.000 0.476 84 M N 1.743 121.352 119.600 0.014 0.000 2.409 84 M HA 0.492 4.908 4.480 -0.108 0.000 0.329 84 M C -1.027 175.269 176.300 -0.006 0.000 1.180 84 M CA -0.532 54.772 55.300 0.007 0.000 1.053 84 M CB 0.803 33.401 32.600 -0.003 0.000 1.586 84 M HN 0.475 nan 8.290 nan 0.000 0.461 85 L N 1.026 122.243 121.223 -0.009 0.000 2.325 85 L HA 0.330 4.606 4.340 -0.108 0.000 0.279 85 L C 0.968 177.809 176.870 -0.048 0.000 1.054 85 L CA -0.258 54.566 54.840 -0.027 0.000 0.804 85 L CB 1.138 43.189 42.059 -0.013 0.000 1.200 85 L HN 0.827 nan 8.230 nan 0.000 0.436 86 E N 1.403 121.560 120.200 -0.072 0.000 2.099 86 E HA 0.075 4.360 4.350 -0.108 0.000 0.191 86 E C 0.062 176.603 176.600 -0.099 0.000 0.962 86 E CA 0.605 56.957 56.400 -0.080 0.000 0.826 86 E CB 0.752 30.392 29.700 -0.099 0.000 0.788 86 E HN 0.327 nan 8.360 nan 0.000 0.461 87 K N 0.617 120.948 120.400 -0.115 0.000 2.557 87 K HA 0.334 4.590 4.320 -0.108 0.000 0.257 87 K C -1.570 174.914 176.600 -0.193 0.000 0.933 87 K CA -0.467 55.694 56.287 -0.209 0.000 0.820 87 K CB 1.519 33.867 32.500 -0.253 0.000 1.330 87 K HN 0.047 nan 8.250 nan 0.000 0.432 88 I N 3.867 124.258 120.570 -0.298 0.000 2.359 88 I HA 0.331 4.436 4.170 -0.108 0.000 0.294 88 I C -0.828 175.062 176.117 -0.377 0.000 0.987 88 I CA -0.853 60.346 61.300 -0.169 0.000 1.225 88 I CB 0.766 38.717 38.000 -0.082 0.000 1.366 88 I HN 0.402 nan 8.210 nan 0.000 0.466 89 Y N 6.166 126.551 120.300 0.142 0.000 2.338 89 Y HA 0.543 5.028 4.550 -0.108 0.000 0.333 89 Y C -0.120 175.990 175.900 0.350 0.000 0.968 89 Y CA -0.667 57.556 58.100 0.204 0.000 1.123 89 Y CB 1.426 39.995 38.460 0.182 0.000 1.165 89 Y HN 0.315 nan 8.280 nan 0.000 0.452 90 I N 3.328 124.139 120.570 0.402 0.000 2.412 90 I HA 0.183 4.289 4.170 -0.108 0.000 0.296 90 I C 0.235 176.467 176.117 0.191 0.000 0.987 90 I CA -0.993 60.465 61.300 0.263 0.000 1.180 90 I CB 1.029 39.121 38.000 0.153 0.000 1.340 90 I HN 0.629 nan 8.210 nan 0.000 0.455 91 H N 8.446 127.341 119.070 -0.291 0.000 3.125 91 H HA 0.008 4.500 4.556 -0.108 0.000 0.310 91 H C -1.709 173.530 175.328 -0.147 0.000 0.980 91 H CA -0.859 54.766 56.048 -0.704 0.000 1.422 91 H CB 1.246 30.494 29.762 -0.857 0.000 1.432 91 H HN 0.346 nan 8.280 nan 0.000 0.577 92 P HA -0.110 nan 4.420 nan 0.000 0.218 92 P C 0.526 177.939 177.300 0.188 0.000 1.148 92 P CA 1.413 64.547 63.100 0.057 0.000 0.822 92 P CB 0.227 31.927 31.700 -0.001 0.000 0.784 93 R N -1.568 119.160 120.500 0.380 0.000 2.515 93 R HA 0.134 4.410 4.340 -0.108 0.000 0.294 93 R C 0.182 176.536 176.300 0.090 0.000 1.021 93 R CA -0.633 55.576 56.100 0.183 0.000 1.081 93 R CB -0.565 29.808 30.300 0.122 0.000 1.263 93 R HN 0.187 nan 8.270 nan 0.000 0.557 94 Y N 2.134 122.469 120.300 0.057 0.000 2.632 94 Y HA 0.005 4.491 4.550 -0.107 0.000 0.329 94 Y C -0.079 175.814 175.900 -0.012 0.000 1.174 94 Y CA -0.680 57.418 58.100 -0.003 0.000 1.469 94 Y CB 0.245 38.758 38.460 0.088 0.000 1.242 94 Y HN -0.090 nan 8.280 nan 0.000 0.540 95 N N 8.541 126.993 118.700 -0.414 0.000 2.817 95 N HA 0.052 4.728 4.740 -0.108 0.000 0.234 95 N C -0.372 174.715 175.510 -0.706 0.000 1.066 95 N CA -0.616 52.083 53.050 -0.586 0.000 0.926 95 N CB -0.091 38.188 38.487 -0.346 0.000 1.176 95 N HN 0.865 nan 8.380 nan 0.000 0.506 96 W N 3.634 124.427 121.300 -0.844 0.000 3.043 96 W HA 0.206 4.802 4.660 -0.107 0.000 0.435 96 W C 0.852 177.175 176.519 -0.326 0.000 0.851 96 W CA -0.546 56.437 57.345 -0.604 0.000 2.031 96 W CB -0.558 28.582 29.460 -0.533 0.000 0.919 96 W HN 0.513 nan 8.180 nan 0.000 0.796 97 E N 3.155 123.122 120.200 -0.388 0.000 2.095 97 E HA -0.331 3.955 4.350 -0.108 0.000 0.212 97 E C 1.090 177.493 176.600 -0.328 0.000 1.044 97 E CA 2.630 58.848 56.400 -0.303 0.000 0.857 97 E CB -0.109 29.427 29.700 -0.273 0.000 0.764 97 E HN 0.424 nan 8.360 nan 0.000 0.462 98 N N -0.992 117.500 118.700 -0.346 0.000 2.232 98 N HA 0.020 4.695 4.740 -0.108 0.000 0.240 98 N C 0.031 175.276 175.510 -0.443 0.000 1.307 98 N CA -0.040 52.738 53.050 -0.453 0.000 0.859 98 N CB 0.485 38.757 38.487 -0.358 0.000 1.260 98 N HN 0.155 nan 8.380 nan 0.000 0.501 99 L N 0.464 121.525 121.223 -0.271 0.000 4.089 99 L HA -0.201 4.075 4.340 -0.108 0.000 0.408 99 L C -0.513 176.403 176.870 0.077 0.000 1.184 99 L CA 0.317 55.139 54.840 -0.030 0.000 0.947 99 L CB -2.286 39.721 42.059 -0.088 0.000 2.066 99 L HN 0.388 nan 8.230 nan 0.000 0.851 100 D N 1.267 121.648 120.400 -0.031 0.000 2.488 100 D HA 0.245 4.821 4.640 -0.108 0.000 0.238 100 D C 0.894 177.221 176.300 0.046 0.000 1.138 100 D CA 0.537 54.538 54.000 0.003 0.000 0.873 100 D CB 0.340 41.095 40.800 -0.075 0.000 1.183 100 D HN 0.276 nan 8.370 nan 0.000 0.458 101 R N 1.610 122.116 120.500 0.010 0.000 3.332 101 R HA -0.204 4.071 4.340 -0.108 0.000 0.263 101 R C -0.792 175.540 176.300 0.055 0.000 1.053 101 R CA 0.429 56.472 56.100 -0.095 0.000 0.705 101 R CB -1.844 28.195 30.300 -0.435 0.000 1.166 101 R HN 0.437 nan 8.270 nan 0.000 0.427 102 D N 1.486 121.969 120.400 0.138 0.000 2.508 102 D HA 0.374 4.949 4.640 -0.108 0.000 0.224 102 D C -0.120 176.190 176.300 0.017 0.000 1.171 102 D CA 0.091 54.157 54.000 0.110 0.000 1.006 102 D CB 0.137 41.099 40.800 0.270 0.000 1.073 102 D HN 0.411 nan 8.370 nan 0.000 0.513 103 I N 0.895 121.418 120.570 -0.079 0.000 2.918 103 I HA 0.717 4.822 4.170 -0.108 0.000 0.301 103 I C -1.954 174.186 176.117 0.038 0.000 1.312 103 I CA -0.596 60.722 61.300 0.031 0.000 1.007 103 I CB 1.845 39.901 38.000 0.094 0.000 1.281 103 I HN 0.270 nan 8.210 nan 0.000 0.440 104 A N 6.429 129.379 122.820 0.216 0.000 2.594 104 A HA 0.744 5.000 4.320 -0.108 0.000 0.296 104 A C -2.226 175.598 177.584 0.400 0.000 1.061 104 A CA -0.506 51.734 52.037 0.339 0.000 0.689 104 A CB 1.466 20.567 19.000 0.169 0.000 1.280 104 A HN 0.626 nan 8.150 nan 0.000 0.406 105 L N 1.424 122.937 121.223 0.484 0.000 2.334 105 L HA 0.703 4.979 4.340 -0.108 0.000 0.276 105 L C -0.361 176.817 176.870 0.513 0.000 1.014 105 L CA -0.320 54.780 54.840 0.433 0.000 0.815 105 L CB 1.927 44.139 42.059 0.255 0.000 1.268 105 L HN 0.761 nan 8.230 nan 0.000 0.428 106 M N 3.494 123.382 119.600 0.480 0.000 2.190 106 M HA 0.382 4.798 4.480 -0.108 0.000 0.312 106 M C -0.719 175.737 176.300 0.261 0.000 0.990 106 M CA -0.462 55.033 55.300 0.325 0.000 0.927 106 M CB 2.176 34.894 32.600 0.196 0.000 1.571 106 M HN 0.354 nan 8.290 nan 0.000 0.427 107 K N 4.408 124.811 120.400 0.005 0.000 2.234 107 K HA 0.533 4.788 4.320 -0.108 0.000 0.277 107 K C -1.079 175.354 176.600 -0.278 0.000 1.038 107 K CA -0.433 55.528 56.287 -0.544 0.000 0.888 107 K CB 0.874 32.922 32.500 -0.753 0.000 1.091 107 K HN 0.735 nan 8.250 nan 0.000 0.467 108 L N 4.880 125.934 121.223 -0.283 0.000 2.397 108 L HA 0.094 4.369 4.340 -0.108 0.000 0.271 108 L C 1.601 178.386 176.870 -0.142 0.000 1.148 108 L CA -0.587 54.170 54.840 -0.139 0.000 0.825 108 L CB 0.743 42.755 42.059 -0.079 0.000 1.117 108 L HN 0.682 nan 8.230 nan 0.000 0.456 109 K N 2.047 122.396 120.400 -0.084 0.000 2.001 109 K HA -0.102 4.154 4.320 -0.108 0.000 0.214 109 K C 0.225 176.786 176.600 -0.066 0.000 1.050 109 K CA 1.674 57.920 56.287 -0.068 0.000 0.934 109 K CB -0.038 32.438 32.500 -0.040 0.000 0.718 109 K HN 0.563 nan 8.250 nan 0.000 0.443 110 K N 0.670 121.039 120.400 -0.052 0.000 2.375 110 K HA 0.374 4.629 4.320 -0.108 0.000 0.249 110 K C -2.642 173.932 176.600 -0.043 0.000 0.942 110 K CA -2.113 54.147 56.287 -0.045 0.000 0.806 110 K CB 1.607 34.090 32.500 -0.028 0.000 1.227 110 K HN -0.138 nan 8.250 nan 0.000 0.430 111 P HA 0.034 nan 4.420 nan 0.000 0.272 111 P C -0.553 176.731 177.300 -0.026 0.000 1.223 111 P CA -0.563 62.511 63.100 -0.043 0.000 0.784 111 P CB 0.691 32.347 31.700 -0.073 0.000 0.923 112 V N 1.054 120.977 119.914 0.014 0.000 2.716 112 V HA 0.660 4.715 4.120 -0.108 0.000 0.304 112 V C -0.371 175.686 176.094 -0.061 0.000 1.053 112 V CA -0.836 61.496 62.300 0.054 0.000 0.984 112 V CB 1.186 33.109 31.823 0.167 0.000 1.021 112 V HN 0.715 nan 8.190 nan 0.000 0.467 113 A N 5.565 128.382 122.820 -0.005 0.000 2.274 113 A HA 0.707 4.963 4.320 -0.108 0.000 0.309 113 A C -0.580 177.107 177.584 0.171 0.000 1.226 113 A CA -0.458 51.543 52.037 -0.060 0.000 0.853 113 A CB 0.063 19.049 19.000 -0.024 0.000 1.146 113 A HN 0.655 nan 8.150 nan 0.000 0.518 114 F N 1.915 121.896 119.950 0.051 0.000 2.471 114 F HA 0.466 4.927 4.527 -0.110 0.000 0.353 114 F C 1.319 177.163 175.800 0.072 0.000 1.113 114 F CA -0.053 57.991 58.000 0.074 0.000 1.262 114 F CB 0.838 39.889 39.000 0.085 0.000 1.146 114 F HN 0.736 nan 8.300 nan 0.000 0.578 115 S N 0.281 116.143 115.700 0.270 0.000 2.880 115 S HA 0.376 4.781 4.470 -0.108 0.000 0.308 115 S C 0.269 174.839 174.600 -0.051 0.000 1.195 115 S CA -0.698 57.558 58.200 0.094 0.000 0.866 115 S CB 1.249 64.513 63.200 0.107 0.000 1.254 115 S HN 0.323 nan 8.310 nan 0.000 0.571 116 D N 0.042 120.265 120.400 -0.296 0.000 2.178 116 D HA 0.025 4.600 4.640 -0.108 0.000 0.201 116 D C 0.836 176.754 176.300 -0.635 0.000 0.980 116 D CA 1.644 55.299 54.000 -0.574 0.000 0.842 116 D CB -0.294 39.958 40.800 -0.914 0.000 0.948 116 D HN 0.591 nan 8.370 nan 0.000 0.472 117 Y N -0.700 119.581 120.300 -0.032 0.000 2.444 117 Y HA 0.369 4.878 4.550 -0.068 0.000 0.249 117 Y C 0.583 176.456 175.900 -0.045 0.000 1.134 117 Y CA -0.260 57.804 58.100 -0.060 0.000 1.261 117 Y CB 0.628 39.065 38.460 -0.039 0.000 1.143 117 Y HN -0.174 nan 8.280 nan 0.000 0.523 118 I N 0.405 121.031 120.570 0.094 0.000 2.439 118 I HA 0.368 4.473 4.170 -0.108 0.000 0.283 118 I C -1.229 174.910 176.117 0.036 0.000 1.023 118 I CA -0.523 60.834 61.300 0.096 0.000 1.100 118 I CB 1.530 39.649 38.000 0.198 0.000 1.238 118 I HN 0.028 nan 8.210 nan 0.000 0.445 119 H N 7.083 126.012 119.070 -0.236 0.000 3.123 119 H HA 0.402 4.892 4.556 -0.109 0.000 0.346 119 H C -2.970 172.239 175.328 -0.198 0.000 1.138 119 H CA -0.975 54.833 56.048 -0.399 0.000 1.273 119 H CB 2.983 32.630 29.762 -0.191 0.000 1.926 119 H HN 0.210 nan 8.280 nan 0.000 0.524 120 P HA 0.141 nan 4.420 nan 0.000 0.276 120 P C -0.661 176.675 177.300 0.060 0.000 1.244 120 P CA -0.432 62.543 63.100 -0.208 0.000 0.801 120 P CB 1.523 33.035 31.700 -0.314 0.000 1.006 121 V N 2.016 121.899 119.914 -0.053 0.000 2.863 121 V HA 0.257 4.313 4.120 -0.108 0.000 0.307 121 V C -0.226 175.692 176.094 -0.293 0.000 1.061 121 V CA -0.449 61.552 62.300 -0.499 0.000 1.024 121 V CB 1.063 32.265 31.823 -1.035 0.000 1.049 121 V HN 0.666 nan 8.190 nan 0.000 0.471 122 C N 5.399 124.478 119.300 -0.370 0.000 2.539 122 C HA 0.471 4.866 4.460 -0.108 0.000 0.392 122 C C 0.220 175.174 174.990 -0.060 0.000 1.269 122 C CA -0.905 57.945 59.018 -0.279 0.000 2.250 122 C CB -0.163 27.167 27.740 -0.683 0.000 2.584 122 C HN 0.727 nan 8.230 nan 0.000 0.589 123 L N 4.652 125.925 121.223 0.083 0.000 2.305 123 L HA 0.346 4.622 4.340 -0.108 0.000 0.281 123 L C -1.861 175.221 176.870 0.353 0.000 1.085 123 L CA -1.317 53.637 54.840 0.191 0.000 0.813 123 L CB 0.516 42.662 42.059 0.144 0.000 1.157 123 L HN 0.435 nan 8.230 nan 0.000 0.436 124 P HA 0.057 nan 4.420 nan 0.000 0.272 124 P C -1.373 176.018 177.300 0.152 0.000 1.223 124 P CA -0.311 62.882 63.100 0.155 0.000 0.784 124 P CB 0.558 32.303 31.700 0.075 0.000 0.923 125 D N 0.939 121.277 120.400 -0.104 0.000 2.228 125 D HA 0.188 4.764 4.640 -0.108 0.000 0.247 125 D C 0.980 176.917 176.300 -0.605 0.000 0.995 125 D CA -0.879 53.040 54.000 -0.136 0.000 0.903 125 D CB 1.749 42.506 40.800 -0.071 0.000 1.205 125 D HN 0.248 nan 8.370 nan 0.000 0.459 126 R N 0.466 120.586 120.500 -0.632 0.000 2.140 126 R HA -0.268 4.007 4.340 -0.108 0.000 0.250 126 R C 1.288 177.264 176.300 -0.538 0.000 1.150 126 R CA 2.300 57.911 56.100 -0.815 0.000 0.966 126 R CB 0.048 30.249 30.300 -0.164 0.000 0.869 126 R HN 0.483 nan 8.270 nan 0.000 0.445 127 E N -0.556 119.440 120.200 -0.340 0.000 2.072 127 E HA -0.021 4.264 4.350 -0.108 0.000 0.190 127 E C 0.451 176.872 176.600 -0.298 0.000 0.982 127 E CA 0.991 57.240 56.400 -0.252 0.000 0.803 127 E CB -0.123 29.478 29.700 -0.166 0.000 0.755 127 E HN 0.127 nan 8.360 nan 0.000 0.453 128 T N 1.809 116.136 114.554 -0.378 0.000 2.817 128 T HA 0.156 4.442 4.350 -0.108 0.000 0.295 128 T C 0.869 175.332 174.700 -0.396 0.000 0.958 128 T CA 0.460 62.295 62.100 -0.441 0.000 1.157 128 T CB 0.130 68.549 68.868 -0.747 0.000 0.898 128 T HN 0.224 nan 8.240 nan 0.000 0.536 129 L N 1.598 122.757 121.223 -0.107 0.000 2.299 129 L HA -0.135 4.140 4.340 -0.108 0.000 0.474 129 L C 0.520 177.319 176.870 -0.119 0.000 0.727 129 L CA 0.387 55.230 54.840 0.006 0.000 2.891 129 L CB -0.986 41.055 42.059 -0.030 0.000 0.888 129 L HN 0.550 nan 8.230 nan 0.000 0.680 130 L N 2.872 123.953 121.223 -0.237 0.000 2.399 130 L HA 0.231 4.507 4.340 -0.108 0.000 0.257 130 L C 0.177 176.828 176.870 -0.365 0.000 1.236 130 L CA 0.594 55.238 54.840 -0.328 0.000 1.144 130 L CB 0.294 42.149 42.059 -0.339 0.000 1.379 130 L HN 0.234 nan 8.230 nan 0.000 0.414 131 Q N 1.538 121.047 119.800 -0.486 0.000 2.397 131 Q HA 0.551 4.827 4.340 -0.108 0.000 0.275 131 Q C -0.384 175.369 176.000 -0.411 0.000 1.090 131 Q CA -0.845 54.615 55.803 -0.572 0.000 0.809 131 Q CB 2.784 30.897 28.738 -1.041 0.000 1.362 131 Q HN 0.555 nan 8.270 nan 0.000 0.431 132 A N 0.535 123.193 122.820 -0.270 0.000 2.498 132 A HA 0.466 4.721 4.320 -0.108 0.000 0.239 132 A C 1.187 178.729 177.584 -0.068 0.000 1.068 132 A CA 1.163 53.110 52.037 -0.150 0.000 0.766 132 A CB -0.524 18.405 19.000 -0.118 0.000 1.003 132 A HN 1.062 nan 8.150 nan 0.000 0.497 133 G N 0.332 109.138 108.800 0.010 0.000 2.299 133 G HA2 -0.235 3.661 3.960 -0.108 0.000 0.237 133 G HA3 -0.235 3.661 3.960 -0.108 0.000 0.237 133 G C 0.131 175.179 174.900 0.246 0.000 1.027 133 G CA 0.412 45.581 45.100 0.116 0.000 0.619 133 G HN 0.787 nan 8.290 nan 0.000 0.513 134 Y N 2.412 122.682 120.300 -0.051 0.000 2.346 134 Y HA 0.532 5.017 4.550 -0.108 0.000 0.330 134 Y C 1.214 177.105 175.900 -0.014 0.000 1.178 134 Y CA -0.659 57.416 58.100 -0.042 0.000 1.331 134 Y CB 0.653 39.075 38.460 -0.063 0.000 1.253 134 Y HN 0.199 nan 8.280 nan 0.000 0.529 135 K N 1.839 122.293 120.400 0.089 0.000 2.110 135 K HA 0.707 4.963 4.320 -0.108 0.000 0.263 135 K C 0.271 176.875 176.600 0.006 0.000 0.975 135 K CA -0.722 55.597 56.287 0.053 0.000 0.895 135 K CB 1.565 34.073 32.500 0.012 0.000 1.060 135 K HN 0.812 nan 8.250 nan 0.000 0.448 136 G N 0.932 109.672 108.800 -0.101 0.000 2.788 136 G HA2 0.563 4.458 3.960 -0.108 0.000 0.293 136 G HA3 0.563 4.458 3.960 -0.108 0.000 0.293 136 G C -1.362 173.175 174.900 -0.605 0.000 1.305 136 G CA -0.714 43.998 45.100 -0.647 0.000 1.005 136 G HN 0.509 nan 8.290 nan 0.000 0.496 137 R N -0.524 119.572 120.500 -0.672 0.000 2.575 137 R HA 0.597 4.873 4.340 -0.108 0.000 0.293 137 R C -1.591 174.530 176.300 -0.298 0.000 0.983 137 R CA -0.429 55.488 56.100 -0.305 0.000 0.887 137 R CB 2.129 32.386 30.300 -0.072 0.000 1.184 137 R HN 0.351 nan 8.270 nan 0.000 0.445 138 V N 2.959 122.803 119.914 -0.117 0.000 2.581 138 V HA 0.573 4.628 4.120 -0.108 0.000 0.303 138 V C -0.106 175.992 176.094 0.006 0.000 1.041 138 V CA -0.657 61.659 62.300 0.027 0.000 0.907 138 V CB 1.827 33.758 31.823 0.182 0.000 0.994 138 V HN 0.990 nan 8.190 nan 0.000 0.442 139 T N 0.249 114.807 114.554 0.006 0.000 2.906 139 T HA 0.966 5.251 4.350 -0.108 0.000 0.295 139 T C -0.193 174.438 174.700 -0.115 0.000 1.061 139 T CA -0.330 61.710 62.100 -0.100 0.000 1.000 139 T CB 2.152 70.912 68.868 -0.179 0.000 1.103 139 T HN 1.498 nan 8.240 nan 0.000 0.486 140 G N -0.418 108.224 108.800 -0.263 0.000 2.328 140 G HA2 0.388 4.284 3.960 -0.108 0.000 0.295 140 G HA3 0.388 4.284 3.960 -0.108 0.000 0.295 140 G C -1.202 173.541 174.900 -0.262 0.000 1.413 140 G CA -0.844 44.119 45.100 -0.228 0.000 0.817 140 G HN 0.672 nan 8.290 nan 0.000 0.546 141 W N 1.045 122.368 121.300 0.038 0.000 3.123 141 W HA 0.363 4.957 4.660 -0.109 0.000 0.383 141 W C 1.150 177.692 176.519 0.038 0.000 1.102 141 W CA -0.040 57.320 57.345 0.025 0.000 1.865 141 W CB 0.782 30.255 29.460 0.022 0.000 1.111 141 W HN 0.817 nan 8.180 nan 0.000 0.621 142 G N 1.429 110.358 108.800 0.214 0.000 2.611 142 G HA2 -0.023 3.872 3.960 -0.108 0.000 0.273 142 G HA3 -0.023 3.872 3.960 -0.108 0.000 0.273 142 G C 0.368 175.340 174.900 0.121 0.000 1.305 142 G CA -0.520 44.675 45.100 0.158 0.000 1.010 142 G HN -0.094 nan 8.290 nan 0.000 0.509 143 N N -0.554 118.206 118.700 0.101 0.000 2.294 143 N HA -0.042 4.634 4.740 -0.108 0.000 0.248 143 N C 1.237 176.789 175.510 0.071 0.000 1.242 143 N CA 0.039 53.136 53.050 0.080 0.000 0.848 143 N CB 1.213 39.743 38.487 0.070 0.000 1.084 143 N HN 0.326 nan 8.380 nan 0.000 0.457 144 L N 0.347 121.606 121.223 0.061 0.000 2.446 144 L HA 0.044 4.320 4.340 -0.108 0.000 0.219 144 L C 1.113 178.010 176.870 0.046 0.000 1.116 144 L CA 0.690 55.560 54.840 0.051 0.000 0.844 144 L CB -0.174 41.913 42.059 0.045 0.000 0.970 144 L HN 0.637 nan 8.230 nan 0.000 0.457 145 K N 0.212 120.640 120.400 0.046 0.000 2.536 145 K HA 0.430 4.685 4.320 -0.108 0.000 0.269 145 K C -0.542 176.083 176.600 0.042 0.000 0.965 145 K CA -0.687 55.624 56.287 0.040 0.000 0.860 145 K CB 1.206 33.726 32.500 0.034 0.000 1.423 145 K HN -0.006 nan 8.250 nan 0.000 0.438 151 Q N 1.745 121.581 119.800 0.059 0.000 2.271 151 Q HA 0.457 4.733 4.340 -0.108 0.000 0.258 151 Q C -2.460 173.586 176.000 0.077 0.000 0.936 151 Q CA -1.525 54.325 55.803 0.078 0.000 0.909 151 Q CB 2.601 31.383 28.738 0.073 0.000 1.253 151 Q HN 0.259 nan 8.270 nan 0.000 0.440 152 P HA 0.122 nan 4.420 nan 0.000 0.278 152 P C 0.291 177.648 177.300 0.095 0.000 1.266 152 P CA -0.268 62.885 63.100 0.087 0.000 0.807 152 P CB 0.813 32.567 31.700 0.090 0.000 1.094 153 S N -1.225 114.514 115.700 0.065 0.000 2.470 153 S HA 0.141 4.546 4.470 -0.108 0.000 0.222 153 S C 0.765 175.401 174.600 0.059 0.000 1.024 153 S CA 0.232 58.464 58.200 0.053 0.000 0.931 153 S CB -0.186 63.032 63.200 0.030 0.000 0.791 153 S HN 0.252 nan 8.310 nan 0.000 0.513 154 V N 1.614 121.546 119.914 0.031 0.000 3.001 154 V HA 0.497 4.553 4.120 -0.108 0.000 0.314 154 V C -0.435 175.592 176.094 -0.111 0.000 1.099 154 V CA -1.277 60.960 62.300 -0.106 0.000 0.989 154 V CB 1.949 33.650 31.823 -0.204 0.000 1.040 154 V HN 0.505 nan 8.190 nan 0.000 0.434 155 L N 3.739 124.771 121.223 -0.317 0.000 2.593 155 L HA 0.094 4.370 4.340 -0.108 0.000 0.287 155 L C 0.074 176.713 176.870 -0.384 0.000 1.243 155 L CA 1.076 55.488 54.840 -0.714 0.000 0.890 155 L CB 0.182 41.765 42.059 -0.793 0.000 1.134 155 L HN 0.619 nan 8.230 nan 0.000 0.502 156 Q N 3.882 123.469 119.800 -0.355 0.000 2.257 156 Q HA 0.605 4.881 4.340 -0.108 0.000 0.262 156 Q C -1.027 174.881 176.000 -0.153 0.000 0.997 156 Q CA -0.550 55.150 55.803 -0.171 0.000 0.873 156 Q CB 2.278 30.959 28.738 -0.093 0.000 1.312 156 Q HN 0.596 nan 8.270 nan 0.000 0.450 157 V N 0.965 120.829 119.914 -0.082 0.000 2.876 157 V HA 0.790 4.846 4.120 -0.108 0.000 0.312 157 V C -1.507 174.580 176.094 -0.011 0.000 1.085 157 V CA -0.693 61.570 62.300 -0.062 0.000 0.945 157 V CB 2.383 34.161 31.823 -0.075 0.000 1.017 157 V HN 0.530 nan 8.190 nan 0.000 0.428 158 V N 5.278 125.198 119.914 0.010 0.000 2.932 158 V HA 0.631 4.686 4.120 -0.108 0.000 0.307 158 V C -1.301 174.819 176.094 0.044 0.000 1.147 158 V CA -0.727 61.604 62.300 0.053 0.000 0.951 158 V CB 2.665 34.542 31.823 0.089 0.000 1.031 158 V HN 0.991 nan 8.190 nan 0.000 0.426 159 N N 6.290 125.033 118.700 0.072 0.000 2.426 159 N HA 0.641 5.317 4.740 -0.108 0.000 0.257 159 N C -1.077 174.485 175.510 0.087 0.000 1.002 159 N CA -0.064 53.018 53.050 0.054 0.000 0.942 159 N CB 1.539 40.071 38.487 0.076 0.000 1.112 159 N HN 0.568 nan 8.380 nan 0.000 0.499 160 L N 3.028 124.258 121.223 0.012 0.000 2.401 160 L HA 0.599 4.875 4.340 -0.108 0.000 0.266 160 L C -2.414 174.432 176.870 -0.039 0.000 0.991 160 L CA -1.985 52.811 54.840 -0.073 0.000 0.818 160 L CB 2.998 45.105 42.059 0.079 0.000 1.321 160 L HN 0.222 nan 8.230 nan 0.000 0.413 161 P HA 0.350 nan 4.420 nan 0.000 0.284 161 P C -0.618 176.670 177.300 -0.020 0.000 1.258 161 P CA -0.419 62.631 63.100 -0.084 0.000 0.824 161 P CB 1.062 32.661 31.700 -0.168 0.000 1.038 162 I N 1.067 121.649 120.570 0.020 0.000 2.638 162 I HA 0.152 4.258 4.170 -0.108 0.000 0.286 162 I C 0.307 176.357 176.117 -0.112 0.000 1.088 162 I CA -0.389 60.871 61.300 -0.066 0.000 1.397 162 I CB 0.634 38.547 38.000 -0.145 0.000 1.414 162 I HN -0.012 nan 8.210 nan 0.000 0.566 163 V N 4.624 124.437 119.914 -0.168 0.000 2.581 163 V HA 0.199 4.255 4.120 -0.108 0.000 0.303 163 V C -0.236 175.733 176.094 -0.208 0.000 1.041 163 V CA -0.946 61.209 62.300 -0.241 0.000 0.907 163 V CB 1.735 33.279 31.823 -0.465 0.000 0.994 163 V HN 0.672 nan 8.190 nan 0.000 0.442 164 E N 2.866 122.961 120.200 -0.174 0.000 2.452 164 E HA 0.083 4.368 4.350 -0.108 0.000 0.261 164 E C 1.098 177.631 176.600 -0.112 0.000 0.987 164 E CA 0.013 56.338 56.400 -0.125 0.000 0.926 164 E CB 0.367 30.007 29.700 -0.099 0.000 0.934 164 E HN 0.405 nan 8.360 nan 0.000 0.452 165 R N 3.355 123.818 120.500 -0.062 0.000 2.134 165 R HA -0.189 4.087 4.340 -0.108 0.000 0.248 165 R C -0.799 175.499 176.300 -0.004 0.000 1.143 165 R CA 1.823 57.914 56.100 -0.015 0.000 0.957 165 R CB -1.474 28.837 30.300 0.018 0.000 0.867 165 R HN 0.523 nan 8.270 nan 0.000 0.441 166 P HA -0.057 nan 4.420 nan 0.000 0.216 166 P C 1.587 178.885 177.300 -0.003 0.000 1.153 166 P CA 0.994 64.096 63.100 0.003 0.000 0.844 166 P CB -0.109 31.589 31.700 -0.003 0.000 0.787 167 V N -0.109 119.773 119.914 -0.054 0.000 2.407 167 V HA -0.268 3.787 4.120 -0.108 0.000 0.248 167 V C 2.687 178.730 176.094 -0.085 0.000 1.055 167 V CA 1.937 64.185 62.300 -0.086 0.000 1.049 167 V CB -1.703 30.014 31.823 -0.176 0.000 0.662 167 V HN 0.173 nan 8.190 nan 0.000 0.455 168 c N -0.221 118.312 118.600 -0.110 0.000 2.436 168 c HA -0.163 4.343 4.570 -0.108 0.000 0.277 168 c C 2.797 177.035 174.090 0.246 0.000 1.241 168 c CA 0.994 57.327 56.329 0.007 0.000 1.721 168 c CB -0.917 41.575 42.510 -0.029 0.000 2.043 168 c HN 0.462 nan 8.230 nan 0.000 0.472 169 K N 1.155 121.660 120.400 0.175 0.000 2.044 169 K HA -0.142 4.113 4.320 -0.108 0.000 0.210 169 K C 1.409 178.095 176.600 0.144 0.000 1.049 169 K CA 1.702 58.087 56.287 0.163 0.000 0.927 169 K CB -0.479 32.080 32.500 0.099 0.000 0.713 169 K HN 0.421 nan 8.250 nan 0.000 0.443 170 D N -0.838 119.632 120.400 0.118 0.000 2.378 170 D HA -0.066 4.510 4.640 -0.108 0.000 0.222 170 D C 1.412 177.801 176.300 0.148 0.000 0.980 170 D CA 0.961 55.027 54.000 0.110 0.000 0.907 170 D CB -0.005 40.845 40.800 0.083 0.000 0.899 170 D HN 0.281 nan 8.370 nan 0.000 0.527 171 S N -1.808 114.022 115.700 0.216 0.000 2.524 171 S HA 0.052 4.458 4.470 -0.108 0.000 0.216 171 S C 0.990 175.727 174.600 0.228 0.000 0.987 171 S CA 0.022 58.382 58.200 0.267 0.000 0.909 171 S CB 0.600 64.068 63.200 0.447 0.000 0.781 171 S HN 0.089 nan 8.310 nan 0.000 0.521 172 T N 0.111 114.788 114.554 0.206 0.000 2.812 172 T HA 0.510 4.795 4.350 -0.108 0.000 0.294 172 T C -0.229 174.529 174.700 0.097 0.000 1.159 172 T CA -0.856 61.341 62.100 0.162 0.000 1.008 172 T CB 1.564 70.558 68.868 0.210 0.000 1.289 172 T HN 0.179 nan 8.240 nan 0.000 0.514 173 R N 0.705 121.239 120.500 0.055 0.000 2.334 173 R HA 0.397 4.672 4.340 -0.108 0.000 0.212 173 R C 0.361 176.645 176.300 -0.028 0.000 0.897 173 R CA -0.025 56.083 56.100 0.013 0.000 1.056 173 R CB 0.048 30.345 30.300 -0.006 0.000 1.046 173 R HN 0.467 nan 8.270 nan 0.000 0.513 174 I N 2.051 122.596 120.570 -0.042 0.000 2.474 174 I HA 0.070 4.176 4.170 -0.108 0.000 0.287 174 I C 0.678 176.747 176.117 -0.081 0.000 1.048 174 I CA -0.518 60.691 61.300 -0.151 0.000 1.383 174 I CB 0.790 38.555 38.000 -0.392 0.000 1.412 174 I HN -0.039 nan 8.210 nan 0.000 0.531 175 R N 6.838 127.271 120.500 -0.111 0.000 2.402 175 R HA 0.174 4.449 4.340 -0.108 0.000 0.331 175 R C -0.446 175.840 176.300 -0.024 0.000 1.040 175 R CA -0.449 55.616 56.100 -0.059 0.000 0.980 175 R CB 0.082 30.332 30.300 -0.083 0.000 0.967 175 R HN 0.427 nan 8.270 nan 0.000 0.440 176 I N 3.884 124.487 120.570 0.054 0.000 2.638 176 I HA 0.129 4.234 4.170 -0.108 0.000 0.286 176 I C 1.041 177.221 176.117 0.105 0.000 1.088 176 I CA 0.145 61.530 61.300 0.141 0.000 1.397 176 I CB 0.916 39.044 38.000 0.215 0.000 1.414 176 I HN 0.735 nan 8.210 nan 0.000 0.566 177 T N -0.292 114.335 114.554 0.123 0.000 2.864 177 T HA 0.362 4.648 4.350 -0.108 0.000 0.289 177 T C 0.433 175.184 174.700 0.084 0.000 1.082 177 T CA -0.661 61.479 62.100 0.067 0.000 1.009 177 T CB 1.867 70.752 68.868 0.030 0.000 1.234 177 T HN 0.416 nan 8.240 nan 0.000 0.526 178 D N 0.490 120.911 120.400 0.036 0.000 2.350 178 D HA -0.020 4.555 4.640 -0.108 0.000 0.216 178 D C 1.066 177.359 176.300 -0.011 0.000 0.968 178 D CA 0.623 54.626 54.000 0.006 0.000 0.894 178 D CB -0.131 40.646 40.800 -0.039 0.000 0.909 178 D HN 0.477 nan 8.370 nan 0.000 0.520 179 N N 0.208 118.927 118.700 0.032 0.000 2.421 179 N HA 0.047 4.723 4.740 -0.108 0.000 0.201 179 N C 0.191 175.828 175.510 0.211 0.000 1.198 179 N CA 0.298 53.392 53.050 0.074 0.000 0.838 179 N CB 0.344 38.845 38.487 0.022 0.000 1.011 179 N HN 0.320 nan 8.380 nan 0.000 0.463 180 M N -0.028 119.725 119.600 0.255 0.000 2.575 180 M HA 0.510 4.926 4.480 -0.108 0.000 0.284 180 M C -1.197 175.317 176.300 0.357 0.000 1.253 180 M CA -1.126 54.342 55.300 0.281 0.000 0.861 180 M CB 2.485 35.284 32.600 0.332 0.000 1.733 180 M HN -0.071 nan 8.290 nan 0.000 0.462 181 F N -0.069 119.964 119.950 0.139 0.000 2.626 181 F HA 0.917 5.379 4.527 -0.108 0.000 0.311 181 F C -0.940 174.720 175.800 -0.234 0.000 1.088 181 F CA -1.379 56.601 58.000 -0.034 0.000 0.949 181 F CB 0.888 39.834 39.000 -0.091 0.000 1.322 181 F HN 0.929 nan 8.300 nan 0.000 0.461 182 c N 1.876 120.325 118.600 -0.252 0.000 2.595 182 c HA 1.039 5.545 4.570 -0.108 0.000 0.338 182 c C -0.490 173.466 174.090 -0.224 0.000 1.219 182 c CA -0.041 55.878 56.329 -0.682 0.000 1.811 182 c CB 0.835 42.481 42.510 -1.441 0.000 2.313 182 c HN 1.653 nan 8.230 nan 0.000 0.499 183 A N 0.947 123.703 122.820 -0.106 0.000 2.547 183 A HA 0.686 4.942 4.320 -0.108 0.000 0.297 183 A C -1.501 176.176 177.584 0.157 0.000 1.056 183 A CA -0.451 51.600 52.037 0.024 0.000 0.688 183 A CB 0.473 19.502 19.000 0.048 0.000 1.282 183 A HN 0.900 nan 8.150 nan 0.000 0.400 184 Y N 1.213 121.637 120.300 0.207 0.000 2.480 184 Y HA 0.206 4.691 4.550 -0.108 0.000 0.338 184 Y C 1.537 177.568 175.900 0.218 0.000 1.220 184 Y CA 0.537 58.741 58.100 0.172 0.000 1.430 184 Y CB 0.879 39.397 38.460 0.096 0.000 1.311 184 Y HN 0.765 nan 8.280 nan 0.000 0.575 185 K N 1.132 121.762 120.400 0.383 0.000 2.426 185 K HA -0.012 4.243 4.320 -0.108 0.000 0.193 185 K C 0.012 176.725 176.600 0.189 0.000 1.028 185 K CA 0.098 56.561 56.287 0.294 0.000 1.047 185 K CB 0.084 32.724 32.500 0.232 0.000 0.821 185 K HN 0.551 nan 8.250 nan 0.000 0.513 186 K N 1.175 121.411 120.400 -0.272 0.000 7.390 186 K HA -0.283 3.973 4.320 -0.108 0.000 0.590 186 K C -0.859 175.469 176.600 -0.452 0.000 2.585 186 K CA 0.972 56.949 56.287 -0.517 0.000 2.008 186 K CB 0.158 32.070 32.500 -0.981 0.000 1.971 186 K HN 0.296 nan 8.250 nan 0.000 0.280 187 R N 1.515 121.880 120.500 -0.225 0.000 2.962 187 R HA 0.858 5.133 4.340 -0.108 0.000 0.256 187 R C -0.140 176.256 176.300 0.161 0.000 1.199 187 R CA -1.025 55.108 56.100 0.055 0.000 1.012 187 R CB 1.342 31.662 30.300 0.034 0.000 1.289 187 R HN 0.955 nan 8.270 nan 0.000 0.462 188 G N 0.082 108.984 108.800 0.169 0.000 2.375 188 G HA2 0.300 4.195 3.960 -0.108 0.000 0.663 188 G HA3 0.300 4.195 3.960 -0.108 0.000 0.663 188 G C -2.020 172.977 174.900 0.161 0.000 1.391 188 G CA -0.191 45.002 45.100 0.155 0.000 0.949 188 G HN 0.754 nan 8.290 nan 0.000 0.646 189 D N -1.026 119.452 120.400 0.131 0.000 2.755 189 D HA 0.746 5.321 4.640 -0.108 0.000 0.277 189 D C 0.431 176.807 176.300 0.126 0.000 1.261 189 D CA 0.708 54.788 54.000 0.133 0.000 0.759 189 D CB 1.250 42.104 40.800 0.090 0.000 1.279 189 D HN 1.310 nan 8.370 nan 0.000 0.420 190 A N -0.136 122.768 122.820 0.139 0.000 2.251 190 A HA 0.757 5.013 4.320 -0.108 0.000 0.278 190 A C 0.081 177.717 177.584 0.086 0.000 1.206 190 A CA 0.075 52.185 52.037 0.122 0.000 0.822 190 A CB 0.471 19.549 19.000 0.130 0.000 1.187 190 A HN 0.786 nan 8.150 nan 0.000 0.504 191 c N -2.216 116.436 118.600 0.086 0.000 3.249 191 c HA 0.512 5.017 4.570 -0.108 0.000 0.350 191 c C -1.046 173.104 174.090 0.101 0.000 1.431 191 c CA -0.641 55.738 56.329 0.084 0.000 1.209 191 c CB 0.339 42.895 42.510 0.077 0.000 1.546 191 c HN 1.002 nan 8.230 nan 0.000 0.450 192 E N 0.471 120.730 120.200 0.099 0.000 2.413 192 E HA 0.420 4.706 4.350 -0.108 0.000 0.263 192 E C 1.006 177.676 176.600 0.117 0.000 1.015 192 E CA 1.970 58.439 56.400 0.115 0.000 0.916 192 E CB 0.246 30.005 29.700 0.098 0.000 0.947 192 E HN 1.444 nan 8.360 nan 0.000 0.440 193 G N 2.781 111.660 108.800 0.131 0.000 2.234 193 G HA2 -0.281 3.615 3.960 -0.108 0.000 0.235 193 G HA3 -0.281 3.615 3.960 -0.108 0.000 0.235 193 G C 0.741 175.736 174.900 0.157 0.000 0.997 193 G CA 0.265 45.446 45.100 0.135 0.000 0.623 193 G HN 0.569 nan 8.290 nan 0.000 0.514 194 D N 1.027 121.517 120.400 0.150 0.000 2.289 194 D HA 0.167 4.742 4.640 -0.108 0.000 0.207 194 D C 1.578 177.968 176.300 0.151 0.000 0.966 194 D CA 0.840 54.930 54.000 0.149 0.000 0.868 194 D CB -0.048 40.831 40.800 0.131 0.000 0.943 194 D HN 0.396 nan 8.370 nan 0.000 0.514 195 S N -0.585 115.206 115.700 0.151 0.000 2.542 195 S HA 0.228 4.634 4.470 -0.108 0.000 0.287 195 S C 1.642 176.296 174.600 0.090 0.000 1.315 195 S CA 0.918 59.197 58.200 0.132 0.000 1.037 195 S CB 0.725 63.957 63.200 0.053 0.000 0.822 195 S HN 0.484 nan 8.310 nan 0.000 0.513 196 G N 1.515 110.372 108.800 0.096 0.000 2.284 196 G HA2 -0.230 3.665 3.960 -0.108 0.000 0.261 196 G HA3 -0.230 3.665 3.960 -0.108 0.000 0.261 196 G C 0.468 175.468 174.900 0.167 0.000 0.997 196 G CA 0.173 45.340 45.100 0.111 0.000 0.621 196 G HN 1.212 nan 8.290 nan 0.000 0.534 197 G N 1.228 110.137 108.800 0.181 0.000 2.554 197 G HA2 0.495 4.391 3.960 -0.108 0.000 0.238 197 G HA3 0.495 4.391 3.960 -0.108 0.000 0.238 197 G C -1.912 173.129 174.900 0.236 0.000 1.259 197 G CA 0.033 45.249 45.100 0.195 0.000 0.843 197 G HN 0.369 nan 8.290 nan 0.000 0.582 198 P HA 0.237 nan 4.420 nan 0.000 0.284 198 P C -0.987 176.472 177.300 0.265 0.000 1.253 198 P CA -0.589 62.654 63.100 0.238 0.000 0.800 198 P CB 1.111 32.920 31.700 0.182 0.000 0.961 199 F N 4.948 124.974 119.950 0.126 0.000 2.391 199 F HA 0.396 4.859 4.527 -0.107 0.000 0.359 199 F C -0.399 175.447 175.800 0.076 0.000 1.122 199 F CA -0.575 57.444 58.000 0.032 0.000 1.120 199 F CB 0.507 39.389 39.000 -0.196 0.000 1.142 199 F HN 0.154 nan 8.300 nan 0.000 0.483 200 V N 4.859 124.671 119.914 -0.171 0.000 2.815 200 V HA 0.711 4.767 4.120 -0.108 0.000 0.314 200 V C -0.704 175.415 176.094 0.040 0.000 1.064 200 V CA -0.945 61.376 62.300 0.034 0.000 0.952 200 V CB 2.015 33.908 31.823 0.116 0.000 1.020 200 V HN 0.863 nan 8.190 nan 0.000 0.439 201 M N 2.716 122.420 119.600 0.174 0.000 2.572 201 M HA 0.544 4.960 4.480 -0.108 0.000 0.299 201 M C -0.801 175.446 176.300 -0.087 0.000 1.205 201 M CA -0.597 54.736 55.300 0.055 0.000 0.876 201 M CB 2.775 35.397 32.600 0.037 0.000 1.728 201 M HN 0.782 nan 8.290 nan 0.000 0.458 202 K N 1.085 121.209 120.400 -0.461 0.000 2.263 202 K HA 0.360 4.616 4.320 -0.108 0.000 0.272 202 K C 0.127 176.502 176.600 -0.374 0.000 1.033 202 K CA -0.156 55.625 56.287 -0.843 0.000 0.884 202 K CB 1.554 33.251 32.500 -1.338 0.000 1.107 202 K HN 0.762 nan 8.250 nan 0.000 0.460 203 S N 3.607 119.210 115.700 -0.162 0.000 2.163 203 S HA -0.149 4.256 4.470 -0.108 0.000 0.151 203 S C 0.934 175.452 174.600 -0.135 0.000 1.382 203 S CA 1.216 59.361 58.200 -0.090 0.000 2.383 203 S CB -0.424 62.805 63.200 0.048 0.000 0.325 203 S HN 1.011 nan 8.310 nan 0.000 0.349 204 N N 0.686 119.383 118.700 -0.005 0.000 2.048 204 N HA -0.392 4.284 4.740 -0.108 0.000 0.229 204 N C -0.221 175.284 175.510 -0.010 0.000 1.384 204 N CA 1.348 54.405 53.050 0.010 0.000 0.812 204 N CB -1.819 36.699 38.487 0.051 0.000 1.303 204 N HN 0.732 nan 8.380 nan 0.000 0.639 205 N N -1.804 116.864 118.700 -0.053 0.000 2.741 205 N HA -0.199 4.476 4.740 -0.108 0.000 0.251 205 N C -0.843 174.588 175.510 -0.132 0.000 1.112 205 N CA 1.199 54.184 53.050 -0.108 0.000 0.750 205 N CB -0.786 37.660 38.487 -0.068 0.000 1.119 205 N HN 0.538 nan 8.380 nan 0.000 0.561 206 R N -0.379 120.055 120.500 -0.109 0.000 2.428 206 R HA 0.317 4.592 4.340 -0.108 0.000 0.294 206 R C -0.483 175.650 176.300 -0.278 0.000 1.000 206 R CA -0.546 55.462 56.100 -0.153 0.000 0.960 206 R CB 0.627 30.803 30.300 -0.208 0.000 1.076 206 R HN 0.131 nan 8.270 nan 0.000 0.475 207 W N 2.160 123.322 121.300 -0.230 0.000 2.287 207 W HA 0.218 4.817 4.660 -0.101 0.000 0.313 207 W C -0.351 175.876 176.519 -0.487 0.000 1.267 207 W CA 0.184 57.370 57.345 -0.265 0.000 1.201 207 W CB 0.444 29.710 29.460 -0.323 0.000 1.196 207 W HN 0.409 nan 8.180 nan 0.000 0.536 208 Y N 1.147 121.439 120.300 -0.012 0.000 2.446 208 Y HA 0.208 4.694 4.550 -0.106 0.000 0.345 208 Y C 0.156 176.022 175.900 -0.055 0.000 0.984 208 Y CA -1.362 56.699 58.100 -0.065 0.000 1.058 208 Y CB 1.828 40.260 38.460 -0.047 0.000 1.220 208 Y HN 0.311 nan 8.280 nan 0.000 0.455 209 Q N 3.079 122.922 119.800 0.071 0.000 2.323 209 Q HA 0.185 4.460 4.340 -0.108 0.000 0.257 209 Q C -0.057 176.063 176.000 0.200 0.000 1.022 209 Q CA -0.225 55.634 55.803 0.093 0.000 0.919 209 Q CB 0.591 29.356 28.738 0.045 0.000 1.220 209 Q HN 0.731 nan 8.270 nan 0.000 0.427 210 M N 2.167 121.924 119.600 0.262 0.000 2.534 210 M HA 0.314 4.730 4.480 -0.108 0.000 0.263 210 M C 0.669 177.164 176.300 0.324 0.000 1.152 210 M CA 0.514 55.944 55.300 0.216 0.000 1.145 210 M CB 0.254 32.946 32.600 0.153 0.000 1.333 210 M HN 0.592 nan 8.290 nan 0.000 0.477 211 G N 0.395 109.469 108.800 0.456 0.000 2.694 211 G HA2 0.751 4.646 3.960 -0.108 0.000 0.290 211 G HA3 0.751 4.646 3.960 -0.108 0.000 0.290 211 G C -1.498 173.613 174.900 0.353 0.000 1.386 211 G CA -0.552 44.791 45.100 0.406 0.000 0.872 211 G HN 0.128 nan 8.290 nan 0.000 0.475 212 I N 0.543 121.301 120.570 0.313 0.000 2.499 212 I HA 0.248 4.353 4.170 -0.108 0.000 0.288 212 I C -0.003 176.308 176.117 0.322 0.000 1.048 212 I CA -1.042 60.441 61.300 0.303 0.000 1.062 212 I CB 2.387 40.518 38.000 0.218 0.000 1.238 212 I HN 0.176 nan 8.210 nan 0.000 0.426 213 V N 4.833 124.948 119.914 0.335 0.000 2.506 213 V HA -0.066 3.989 4.120 -0.108 0.000 0.296 213 V C 0.922 177.050 176.094 0.057 0.000 1.004 213 V CA 0.829 63.172 62.300 0.072 0.000 1.150 213 V CB 0.541 32.459 31.823 0.158 0.000 0.911 213 V HN 0.998 nan 8.190 nan 0.000 0.476 214 S N 5.251 120.884 115.700 -0.113 0.000 3.066 214 S HA 0.329 4.735 4.470 -0.108 0.000 0.235 214 S C 0.018 174.787 174.600 0.282 0.000 0.995 214 S CA 0.020 58.324 58.200 0.173 0.000 0.835 214 S CB 0.561 63.886 63.200 0.208 0.000 0.814 214 S HN 0.889 nan 8.310 nan 0.000 0.594 215 W N -0.055 121.198 121.300 -0.078 0.000 3.005 215 W HA 0.655 5.250 4.660 -0.108 0.000 0.343 215 W C -0.546 175.971 176.519 -0.002 0.000 1.243 215 W CA -0.654 56.647 57.345 -0.072 0.000 1.186 215 W CB 0.421 29.805 29.460 -0.128 0.000 1.453 215 W HN 0.505 nan 8.180 nan 0.000 0.575 216 G N 0.365 109.366 108.800 0.334 0.000 2.559 216 G HA2 0.530 4.426 3.960 -0.108 0.000 0.291 216 G HA3 0.530 4.426 3.960 -0.108 0.000 0.291 216 G C -2.015 173.048 174.900 0.272 0.000 1.424 216 G CA -0.836 44.390 45.100 0.209 0.000 0.786 216 G HN 0.515 nan 8.290 nan 0.000 0.485 220 c N 1.205 119.830 118.600 0.042 0.000 3.359 220 c HA 0.793 5.298 4.570 -0.108 0.000 0.194 220 c C -0.026 174.082 174.090 0.029 0.000 1.659 220 c CA -0.789 55.565 56.329 0.041 0.000 1.338 220 c CB -1.480 41.060 42.510 0.050 0.000 2.109 220 c HN 0.617 nan 8.230 nan 0.000 0.518 221 R N 0.059 120.543 120.500 -0.026 0.000 3.329 221 R HA 0.112 4.388 4.340 -0.108 0.000 0.251 221 R C -2.165 174.089 176.300 -0.077 0.000 1.023 221 R CA -0.531 55.548 56.100 -0.033 0.000 1.009 221 R CB 0.524 30.812 30.300 -0.020 0.000 1.250 221 R HN 0.222 nan 8.270 nan 0.000 0.518 222 D N 0.370 120.738 120.400 -0.053 0.000 2.455 222 D HA 0.326 4.901 4.640 -0.108 0.000 0.241 222 D C 1.442 177.683 176.300 -0.098 0.000 1.138 222 D CA 2.344 56.306 54.000 -0.064 0.000 0.877 222 D CB 0.492 41.281 40.800 -0.018 0.000 1.187 222 D HN 0.740 nan 8.370 nan 0.000 0.451 223 G N 1.269 109.975 108.800 -0.157 0.000 2.205 223 G HA2 -0.262 3.634 3.960 -0.108 0.000 0.261 223 G HA3 -0.262 3.634 3.960 -0.108 0.000 0.261 223 G C 0.398 175.157 174.900 -0.235 0.000 0.980 223 G CA 0.165 45.199 45.100 -0.111 0.000 0.632 223 G HN 0.401 nan 8.290 nan 0.000 0.533 224 K N -0.263 119.887 120.400 -0.417 0.000 2.123 224 K HA 0.791 5.047 4.320 -0.108 0.000 0.248 224 K C -0.657 175.477 176.600 -0.778 0.000 0.969 224 K CA -0.599 55.482 56.287 -0.343 0.000 0.882 224 K CB 1.258 33.684 32.500 -0.122 0.000 1.080 224 K HN 0.275 nan 8.250 nan 0.000 0.441 225 Y N -1.749 118.567 120.300 0.027 0.000 2.562 225 Y HA 0.419 4.904 4.550 -0.108 0.000 0.345 225 Y C 0.734 176.522 175.900 -0.187 0.000 1.045 225 Y CA -1.313 56.720 58.100 -0.112 0.000 1.028 225 Y CB 1.623 39.927 38.460 -0.259 0.000 1.297 225 Y HN 0.657 nan 8.280 nan 0.000 0.463 226 G N 1.050 109.810 108.800 -0.067 0.000 2.432 226 G HA2 0.435 4.331 3.960 -0.108 0.000 0.257 226 G HA3 0.435 4.331 3.960 -0.108 0.000 0.257 226 G C -1.399 173.132 174.900 -0.615 0.000 1.238 226 G CA -0.088 44.872 45.100 -0.233 0.000 0.838 226 G HN 0.317 nan 8.290 nan 0.000 0.547 227 F N 0.505 119.899 119.950 -0.926 0.000 2.450 227 F HA 0.580 5.042 4.527 -0.108 0.000 0.332 227 F C -0.382 174.723 175.800 -1.159 0.000 1.093 227 F CA -0.414 56.941 58.000 -1.075 0.000 1.003 227 F CB 2.061 39.984 39.000 -1.795 0.000 1.151 227 F HN 0.337 nan 8.300 nan 0.000 0.474 228 Y N -0.294 119.659 120.300 -0.578 0.000 2.512 228 Y HA 0.400 4.885 4.550 -0.109 0.000 0.348 228 Y C 0.017 175.663 175.900 -0.423 0.000 0.990 228 Y CA -1.450 56.297 58.100 -0.589 0.000 1.033 228 Y CB 1.744 39.491 38.460 -1.189 0.000 1.259 228 Y HN 0.403 nan 8.280 nan 0.000 0.461 229 T N 2.497 117.056 114.554 0.009 0.000 2.834 229 T HA -0.026 4.260 4.350 -0.108 0.000 0.298 229 T C -0.227 174.605 174.700 0.220 0.000 0.966 229 T CA -0.111 62.069 62.100 0.133 0.000 1.141 229 T CB -0.167 68.799 68.868 0.164 0.000 0.905 229 T HN 0.473 nan 8.240 nan 0.000 0.535 230 H N 4.263 123.459 119.070 0.210 0.000 3.004 230 H HA 0.150 4.642 4.556 -0.107 0.000 0.267 230 H C 0.965 176.443 175.328 0.250 0.000 1.165 230 H CA -0.353 55.910 56.048 0.359 0.000 1.450 230 H CB 0.246 30.194 29.762 0.310 0.000 1.488 230 H HN 0.401 nan 8.280 nan 0.000 0.478 231 V N 6.162 126.293 119.914 0.361 0.000 2.343 231 V HA -0.284 3.771 4.120 -0.108 0.000 0.247 231 V C 2.218 178.484 176.094 0.288 0.000 1.051 231 V CA 1.712 64.190 62.300 0.295 0.000 1.036 231 V CB -0.884 31.092 31.823 0.254 0.000 0.654 231 V HN 0.581 nan 8.190 nan 0.000 0.451 232 F N 1.204 121.325 119.950 0.284 0.000 2.126 232 F HA -0.156 4.306 4.527 -0.108 0.000 0.299 232 F C 2.591 178.533 175.800 0.236 0.000 1.096 232 F CA 1.677 59.820 58.000 0.237 0.000 1.255 232 F CB -0.385 38.732 39.000 0.194 0.000 0.997 232 F HN -0.056 nan 8.300 nan 0.000 0.479 233 R N 0.096 120.641 120.500 0.075 0.000 2.120 233 R HA -0.090 4.185 4.340 -0.108 0.000 0.234 233 R C 1.890 178.122 176.300 -0.114 0.000 1.123 233 R CA 1.436 57.446 56.100 -0.150 0.000 0.975 233 R CB -0.540 29.666 30.300 -0.157 0.000 0.866 233 R HN 0.363 nan 8.270 nan 0.000 0.446 234 L N 0.448 121.680 121.223 0.015 0.000 2.628 234 L HA 0.064 4.339 4.340 -0.108 0.000 0.229 234 L C 2.051 179.014 176.870 0.155 0.000 1.137 234 L CA -0.136 54.773 54.840 0.116 0.000 0.909 234 L CB -0.025 42.131 42.059 0.161 0.000 1.137 234 L HN -0.127 nan 8.230 nan 0.000 0.470 235 K N 1.164 121.549 120.400 -0.025 0.000 2.074 235 K HA -0.197 4.059 4.320 -0.108 0.000 0.209 235 K C 1.884 178.473 176.600 -0.018 0.000 1.048 235 K CA 1.570 57.824 56.287 -0.055 0.000 0.926 235 K CB 0.128 32.437 32.500 -0.317 0.000 0.713 235 K HN 0.096 nan 8.250 nan 0.000 0.444 236 K N -0.781 119.605 120.400 -0.023 0.000 2.148 236 K HA -0.134 4.121 4.320 -0.108 0.000 0.204 236 K C 1.709 178.338 176.600 0.050 0.000 1.050 236 K CA 0.964 57.254 56.287 0.004 0.000 0.942 236 K CB -0.654 31.849 32.500 0.004 0.000 0.724 236 K HN 0.282 nan 8.250 nan 0.000 0.446 237 W N 1.215 122.500 121.300 -0.025 0.000 2.381 237 W HA -0.048 4.547 4.660 -0.109 0.000 0.301 237 W C 1.472 177.958 176.519 -0.056 0.000 1.205 237 W CA 1.205 58.539 57.345 -0.018 0.000 1.285 237 W CB -0.239 29.267 29.460 0.076 0.000 1.133 237 W HN -0.049 nan 8.180 nan 0.000 0.521 238 I N 0.505 121.032 120.570 -0.072 0.000 2.127 238 I HA -0.386 3.720 4.170 -0.108 0.000 0.241 238 I C 2.557 178.416 176.117 -0.431 0.000 1.075 238 I CA 1.901 62.998 61.300 -0.337 0.000 1.334 238 I CB -0.934 37.019 38.000 -0.079 0.000 1.040 238 I HN 0.037 nan 8.210 nan 0.000 0.405 239 Q N 0.736 120.381 119.800 -0.258 0.000 2.077 239 Q HA -0.289 3.986 4.340 -0.108 0.000 0.206 239 Q C 2.265 178.090 176.000 -0.292 0.000 0.989 239 Q CA 2.086 57.749 55.803 -0.232 0.000 0.853 239 Q CB -0.156 28.507 28.738 -0.126 0.000 0.907 239 Q HN 0.321 nan 8.270 nan 0.000 0.418 240 K N 0.029 120.256 120.400 -0.290 0.000 2.032 240 K HA -0.185 4.071 4.320 -0.108 0.000 0.209 240 K C 2.008 178.354 176.600 -0.423 0.000 1.048 240 K CA 1.668 57.777 56.287 -0.297 0.000 0.927 240 K CB -0.247 32.122 32.500 -0.219 0.000 0.712 240 K HN 0.272 nan 8.250 nan 0.000 0.441 241 V N -0.268 119.273 119.914 -0.621 0.000 2.548 241 V HA -0.113 3.942 4.120 -0.108 0.000 0.249 241 V C 1.934 177.754 176.094 -0.457 0.000 1.055 241 V CA 1.375 63.349 62.300 -0.543 0.000 1.065 241 V CB -0.281 31.062 31.823 -0.799 0.000 0.681 241 V HN 0.315 nan 8.190 nan 0.000 0.462 242 I N 0.629 120.835 120.570 -0.608 0.000 2.353 242 I HA -0.104 4.002 4.170 -0.108 0.000 0.248 242 I C 2.264 178.250 176.117 -0.219 0.000 1.119 242 I CA 1.656 62.656 61.300 -0.501 0.000 1.417 242 I CB -0.443 37.124 38.000 -0.722 0.000 1.078 242 I HN 0.289 nan 8.210 nan 0.000 0.421 243 D N 0.391 120.634 120.400 -0.261 0.000 2.178 243 D HA -0.179 4.396 4.640 -0.108 0.000 0.202 243 D C 2.143 178.295 176.300 -0.248 0.000 0.974 243 D CA 1.105 54.988 54.000 -0.194 0.000 0.841 243 D CB -0.085 40.609 40.800 -0.176 0.000 0.953 243 D HN 0.397 nan 8.370 nan 0.000 0.478 244 Q N -1.335 118.201 119.800 -0.441 0.000 2.212 244 Q HA 0.051 4.326 4.340 -0.108 0.000 0.199 244 Q C 0.001 175.536 176.000 -0.776 0.000 0.950 244 Q CA 0.589 55.945 55.803 -0.744 0.000 0.863 244 Q CB 0.441 28.334 28.738 -1.408 0.000 0.944 244 Q HN 0.207 nan 8.270 nan 0.000 0.465 245 F N 0.000 119.950 119.950 0.001 0.000 2.286 245 F HA 0.000 4.463 4.527 -0.107 0.000 0.279 245 F CA 0.000 58.074 58.000 0.124 0.000 1.383 245 F CB 0.000 39.100 39.000 0.167 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574