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 1bfb_1_A DATA FIRST_RESID 21 DATA SEQUENCE PKRLYCKNGG FFLRIHPDGR VDGVREKSDP HIKLQLQAEE RGVVSIKGVS DATA SEQUENCE ANRYLAMKED GRLLASKSVT DECFFFERLE SNNYNTYRSR KYTSWYVALK DATA SEQUENCE RTGQYKLGSK TGPGQKAILF LPMS 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 21 P HA 0.000 nan 4.420 nan 0.000 0.216 21 P C 0.000 177.287 177.300 -0.021 0.000 1.155 21 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 21 P CB 0.000 31.681 31.700 -0.031 0.000 0.726 22 K N 0.926 121.316 120.400 -0.017 0.000 2.307 22 K HA 0.826 5.149 4.320 0.005 0.000 0.239 22 K C -0.376 176.231 176.600 0.013 0.000 1.083 22 K CA -1.033 55.260 56.287 0.009 0.000 0.913 22 K CB 2.011 34.531 32.500 0.033 0.000 1.322 22 K HN 0.086 nan 8.250 nan 0.000 0.514 23 R N 0.475 121.022 120.500 0.079 0.000 2.574 23 R HA 0.387 4.730 4.340 0.005 0.000 0.288 23 R C -1.002 175.475 176.300 0.295 0.000 1.004 23 R CA -0.626 55.570 56.100 0.161 0.000 0.895 23 R CB 1.520 31.909 30.300 0.148 0.000 1.191 23 R HN 0.408 nan 8.270 nan 0.000 0.444 24 L N 3.857 125.263 121.223 0.306 0.000 2.259 24 L HA 0.325 4.668 4.340 0.005 0.000 0.288 24 L C -0.759 176.440 176.870 0.548 0.000 1.051 24 L CA -0.686 54.369 54.840 0.358 0.000 0.824 24 L CB 0.379 42.487 42.059 0.081 0.000 1.206 24 L HN 0.517 nan 8.230 nan 0.000 0.429 25 Y N 4.121 124.600 120.300 0.298 0.000 2.477 25 Y HA 0.204 4.756 4.550 0.004 0.000 0.349 25 Y C 0.169 176.087 175.900 0.030 0.000 0.977 25 Y CA -0.616 57.465 58.100 -0.031 0.000 1.214 25 Y CB 0.942 39.264 38.460 -0.231 0.000 1.124 25 Y HN 0.613 nan 8.280 nan 0.000 0.521 26 C N 8.008 126.997 119.300 -0.518 0.000 2.499 26 C HA 0.178 4.641 4.460 0.005 0.000 0.386 26 C C 1.841 176.410 174.990 -0.702 0.000 1.293 26 C CA -0.473 58.109 59.018 -0.726 0.000 1.884 26 C CB -0.513 26.779 27.740 -0.746 0.000 2.509 26 C HN 1.126 nan 8.230 nan 0.000 0.566 27 K N 3.514 123.641 120.400 -0.455 0.000 2.209 27 K HA -0.133 4.190 4.320 0.005 0.000 0.204 27 K C 0.710 177.154 176.600 -0.261 0.000 1.048 27 K CA 1.072 57.185 56.287 -0.289 0.000 0.940 27 K CB -0.153 32.138 32.500 -0.349 0.000 0.729 27 K HN 0.738 nan 8.250 nan 0.000 0.451 28 N N 0.162 118.692 118.700 -0.285 0.000 2.895 28 N HA 0.051 4.794 4.740 0.005 0.000 0.277 28 N C 0.122 175.582 175.510 -0.084 0.000 1.185 28 N CA 0.910 53.850 53.050 -0.184 0.000 1.106 28 N CB 0.238 38.604 38.487 -0.201 0.000 1.422 28 N HN 0.421 nan 8.380 nan 0.000 0.521 29 G N 0.828 109.610 108.800 -0.029 0.000 2.376 29 G HA2 -0.143 3.819 3.960 0.005 0.000 0.208 29 G HA3 -0.143 3.819 3.960 0.005 0.000 0.208 29 G C 0.566 175.488 174.900 0.037 0.000 1.032 29 G CA -0.060 45.121 45.100 0.134 0.000 0.641 29 G HN 1.278 nan 8.290 nan 0.000 0.503 30 G N -0.556 108.155 108.800 -0.149 0.000 2.356 30 G HA2 0.097 4.059 3.960 0.005 0.000 0.233 30 G HA3 0.097 4.059 3.960 0.005 0.000 0.233 30 G C -0.148 174.397 174.900 -0.593 0.000 1.105 30 G CA 0.253 45.079 45.100 -0.458 0.000 0.861 30 G HN 1.216 nan 8.290 nan 0.000 0.493 31 F N -0.558 119.094 119.950 -0.497 0.000 2.480 31 F HA 0.779 5.308 4.527 0.004 0.000 0.329 31 F C 0.519 176.198 175.800 -0.201 0.000 1.091 31 F CA -1.416 56.458 58.000 -0.209 0.000 0.972 31 F CB 1.251 40.204 39.000 -0.079 0.000 1.150 31 F HN 0.056 nan 8.300 nan 0.000 0.467 32 F N 3.124 123.197 119.950 0.205 0.000 2.396 32 F HA 0.362 4.892 4.527 0.005 0.000 0.343 32 F C 0.183 176.104 175.800 0.201 0.000 1.104 32 F CA -0.801 57.332 58.000 0.221 0.000 1.161 32 F CB 0.756 39.871 39.000 0.192 0.000 1.146 32 F HN 0.168 nan 8.300 nan 0.000 0.522 33 L N 4.495 125.951 121.223 0.388 0.000 2.506 33 L HA 0.172 4.515 4.340 0.005 0.000 0.281 33 L C 0.024 176.969 176.870 0.124 0.000 1.228 33 L CA 0.466 55.438 54.840 0.220 0.000 0.850 33 L CB 0.097 42.205 42.059 0.082 0.000 1.110 33 L HN 0.653 nan 8.230 nan 0.000 0.496 34 R N 4.814 125.336 120.500 0.036 0.000 2.686 34 R HA 0.595 4.938 4.340 0.005 0.000 0.283 34 R C -1.619 174.586 176.300 -0.158 0.000 0.978 34 R CA -0.717 55.334 56.100 -0.081 0.000 0.897 34 R CB 1.240 31.445 30.300 -0.159 0.000 1.192 34 R HN 0.714 nan 8.270 nan 0.000 0.457 35 I N 4.098 124.581 120.570 -0.145 0.000 2.448 35 I HA 0.269 4.441 4.170 0.005 0.000 0.281 35 I C -0.524 175.558 176.117 -0.058 0.000 1.027 35 I CA -0.682 60.562 61.300 -0.093 0.000 1.111 35 I CB 1.558 39.524 38.000 -0.057 0.000 1.236 35 I HN 0.640 nan 8.210 nan 0.000 0.452 36 H N 6.477 125.511 119.070 -0.060 0.000 2.546 36 H HA 0.232 4.791 4.556 0.004 0.000 0.365 36 H C -1.584 173.658 175.328 -0.144 0.000 1.220 36 H CA -1.474 54.449 56.048 -0.209 0.000 1.386 36 H CB 0.451 30.107 29.762 -0.178 0.000 1.510 36 H HN 0.338 nan 8.280 nan 0.000 0.591 37 P HA -0.049 nan 4.420 nan 0.000 0.249 37 P C -0.030 177.270 177.300 -0.001 0.000 1.229 37 P CA 0.699 63.795 63.100 -0.006 0.000 0.788 37 P CB 0.267 31.966 31.700 -0.001 0.000 1.072 38 D N -1.966 118.427 120.400 -0.011 0.000 2.369 38 D HA 0.191 4.834 4.640 0.005 0.000 0.211 38 D C 1.460 177.763 176.300 0.004 0.000 1.077 38 D CA 0.320 54.312 54.000 -0.013 0.000 0.842 38 D CB -0.361 40.412 40.800 -0.045 0.000 0.947 38 D HN 0.178 nan 8.370 nan 0.000 0.509 39 G N 0.285 109.099 108.800 0.024 0.000 2.278 39 G HA2 -0.253 3.710 3.960 0.005 0.000 0.210 39 G HA3 -0.253 3.710 3.960 0.005 0.000 0.210 39 G C 0.157 175.079 174.900 0.036 0.000 1.000 39 G CA -0.409 44.706 45.100 0.026 0.000 0.635 39 G HN 0.403 nan 8.290 nan 0.000 0.495 40 R N 0.393 120.930 120.500 0.062 0.000 2.389 40 R HA 0.584 4.927 4.340 0.005 0.000 0.295 40 R C -0.343 176.100 176.300 0.238 0.000 1.075 40 R CA -0.286 55.885 56.100 0.118 0.000 1.005 40 R CB 1.885 32.223 30.300 0.064 0.000 0.987 40 R HN 0.087 nan 8.270 nan 0.000 0.452 41 V N 3.559 123.557 119.914 0.140 0.000 2.555 41 V HA 0.393 4.516 4.120 0.005 0.000 0.302 41 V C -0.384 175.829 176.094 0.198 0.000 1.038 41 V CA -0.431 61.928 62.300 0.098 0.000 0.887 41 V CB 1.504 33.310 31.823 -0.027 0.000 0.991 41 V HN 1.032 nan 8.190 nan 0.000 0.434 42 D N 2.817 123.305 120.400 0.146 0.000 2.792 42 D HA 0.487 5.129 4.640 0.005 0.000 0.335 42 D C -0.384 175.992 176.300 0.128 0.000 1.353 42 D CA -0.194 53.913 54.000 0.178 0.000 0.839 42 D CB 1.368 42.305 40.800 0.227 0.000 1.396 42 D HN 0.720 nan 8.370 nan 0.000 0.479 43 G N -1.261 107.619 108.800 0.134 0.000 2.473 43 G HA2 0.701 4.664 3.960 0.005 0.000 0.321 43 G HA3 0.701 4.664 3.960 0.005 0.000 0.321 43 G C -0.497 174.647 174.900 0.407 0.000 1.200 43 G CA -0.549 44.699 45.100 0.247 0.000 0.963 43 G HN 1.024 nan 8.290 nan 0.000 0.483 44 V N -0.926 119.271 119.914 0.472 0.000 3.078 44 V HA 0.599 4.721 4.120 0.005 0.000 0.311 44 V C 0.522 176.798 176.094 0.304 0.000 1.138 44 V CA -1.215 61.325 62.300 0.399 0.000 1.007 44 V CB 2.115 34.081 31.823 0.239 0.000 1.045 44 V HN 0.758 nan 8.190 nan 0.000 0.432 45 R N -0.567 119.987 120.500 0.090 0.000 2.308 45 R HA 0.230 4.573 4.340 0.005 0.000 0.202 45 R C 0.143 176.552 176.300 0.182 0.000 0.898 45 R CA -0.112 55.985 56.100 -0.005 0.000 1.046 45 R CB 0.429 30.572 30.300 -0.262 0.000 1.026 45 R HN 0.834 nan 8.270 nan 0.000 0.512 46 E N 2.630 122.914 120.200 0.140 0.000 2.257 46 E HA -0.043 4.310 4.350 0.005 0.000 0.278 46 E C 0.750 177.346 176.600 -0.007 0.000 1.049 46 E CA -0.047 56.400 56.400 0.079 0.000 0.876 46 E CB 0.862 30.590 29.700 0.047 0.000 1.035 46 E HN -0.067 nan 8.360 nan 0.000 0.419 47 K N 2.924 123.293 120.400 -0.052 0.000 2.487 47 K HA -0.017 4.306 4.320 0.005 0.000 0.192 47 K C 0.391 176.822 176.600 -0.281 0.000 1.027 47 K CA 0.941 57.016 56.287 -0.354 0.000 1.054 47 K CB -0.036 32.358 32.500 -0.176 0.000 0.824 47 K HN 0.331 nan 8.250 nan 0.000 0.510 48 S N -0.106 115.507 115.700 -0.146 0.000 2.556 48 S HA 0.027 4.500 4.470 0.005 0.000 0.216 48 S C 0.324 174.857 174.600 -0.113 0.000 0.970 48 S CA -0.556 57.573 58.200 -0.119 0.000 0.912 48 S CB -0.136 63.023 63.200 -0.068 0.000 0.790 48 S HN 0.237 nan 8.310 nan 0.000 0.504 49 D N 3.927 124.259 120.400 -0.113 0.000 2.472 49 D HA 0.088 4.730 4.640 0.005 0.000 0.248 49 D C -1.317 174.906 176.300 -0.127 0.000 1.174 49 D CA -1.262 52.696 54.000 -0.070 0.000 0.883 49 D CB 1.497 42.284 40.800 -0.021 0.000 1.149 49 D HN 0.115 nan 8.370 nan 0.000 0.488 50 P HA -0.101 nan 4.420 nan 0.000 0.221 50 P C 0.409 177.483 177.300 -0.376 0.000 1.150 50 P CA 1.093 64.031 63.100 -0.270 0.000 0.800 50 P CB 0.027 31.539 31.700 -0.314 0.000 0.787 51 H N -0.239 118.791 119.070 -0.066 0.000 2.556 51 H HA 0.146 4.704 4.556 0.004 0.000 0.273 51 H C 1.556 176.817 175.328 -0.112 0.000 1.030 51 H CA 0.255 56.251 56.048 -0.086 0.000 1.156 51 H CB -0.827 28.879 29.762 -0.093 0.000 1.326 51 H HN 0.283 nan 8.280 nan 0.000 0.609 52 I N -3.143 117.376 120.570 -0.084 0.000 4.025 52 I HA 0.289 4.462 4.170 0.005 0.000 0.336 52 I C -0.123 175.936 176.117 -0.097 0.000 1.390 52 I CA -0.554 60.700 61.300 -0.076 0.000 1.099 52 I CB 0.394 38.322 38.000 -0.120 0.000 1.049 52 I HN -0.210 nan 8.210 nan 0.000 0.394 53 K N 2.744 123.074 120.400 -0.116 0.000 2.312 53 K HA 0.608 4.931 4.320 0.005 0.000 0.287 53 K C -0.804 175.740 176.600 -0.094 0.000 1.062 53 K CA -0.012 56.211 56.287 -0.106 0.000 0.934 53 K CB 0.774 33.202 32.500 -0.120 0.000 1.027 53 K HN 0.352 nan 8.250 nan 0.000 0.478 54 L N 2.125 123.298 121.223 -0.082 0.000 2.301 54 L HA 0.515 4.858 4.340 0.005 0.000 0.264 54 L C -0.465 176.350 176.870 -0.091 0.000 1.016 54 L CA -1.180 53.599 54.840 -0.102 0.000 0.821 54 L CB 2.040 44.026 42.059 -0.123 0.000 1.346 54 L HN 0.398 nan 8.230 nan 0.000 0.429 55 Q N 1.587 121.322 119.800 -0.108 0.000 2.347 55 Q HA 0.500 4.843 4.340 0.005 0.000 0.265 55 Q C -1.775 174.184 176.000 -0.067 0.000 1.024 55 Q CA -0.505 55.252 55.803 -0.077 0.000 0.731 55 Q CB 1.401 30.092 28.738 -0.078 0.000 1.245 55 Q HN 0.376 nan 8.270 nan 0.000 0.472 56 L N 3.390 124.591 121.223 -0.037 0.000 2.260 56 L HA 0.405 4.748 4.340 0.005 0.000 0.289 56 L C -0.340 176.552 176.870 0.037 0.000 1.057 56 L CA 0.161 54.996 54.840 -0.009 0.000 0.811 56 L CB 1.339 43.401 42.059 0.005 0.000 1.184 56 L HN 0.575 nan 8.230 nan 0.000 0.429 57 Q N 2.237 122.072 119.800 0.058 0.000 2.347 57 Q HA 0.688 5.031 4.340 0.005 0.000 0.262 57 Q C -0.261 175.810 176.000 0.119 0.000 0.980 57 Q CA -0.478 55.376 55.803 0.084 0.000 0.867 57 Q CB 1.811 30.606 28.738 0.095 0.000 1.242 57 Q HN 0.764 nan 8.270 nan 0.000 0.453 58 A N 2.663 125.551 122.820 0.113 0.000 2.488 58 A HA 0.049 4.372 4.320 0.005 0.000 0.249 58 A C 0.630 178.292 177.584 0.131 0.000 1.083 58 A CA -0.030 52.083 52.037 0.128 0.000 0.768 58 A CB 0.388 19.450 19.000 0.103 0.000 1.017 58 A HN 0.785 nan 8.150 nan 0.000 0.496 59 E N 0.992 121.283 120.200 0.151 0.000 2.340 59 E HA 0.117 4.470 4.350 0.005 0.000 0.194 59 E C 0.311 176.944 176.600 0.057 0.000 0.996 59 E CA 0.825 57.294 56.400 0.114 0.000 0.869 59 E CB 0.343 30.101 29.700 0.097 0.000 0.835 59 E HN 0.851 nan 8.360 nan 0.000 0.493 60 E N -2.185 118.057 120.200 0.071 0.000 2.388 60 E HA 0.387 4.740 4.350 0.005 0.000 0.269 60 E C -0.774 175.875 176.600 0.081 0.000 1.172 60 E CA -0.459 55.976 56.400 0.058 0.000 0.887 60 E CB 0.736 30.460 29.700 0.039 0.000 1.544 60 E HN -0.066 nan 8.360 nan 0.000 0.451 61 R N 0.473 121.018 120.500 0.076 0.000 2.404 61 R HA 0.437 4.779 4.340 0.005 0.000 0.315 61 R C 0.990 177.362 176.300 0.121 0.000 1.032 61 R CA 1.093 57.245 56.100 0.087 0.000 0.992 61 R CB -1.040 29.302 30.300 0.069 0.000 0.959 61 R HN 1.042 nan 8.270 nan 0.000 0.428 62 G N 0.247 109.129 108.800 0.138 0.000 2.217 62 G HA2 -0.194 3.769 3.960 0.005 0.000 0.246 62 G HA3 -0.194 3.769 3.960 0.005 0.000 0.246 62 G C 0.144 175.192 174.900 0.246 0.000 0.990 62 G CA 0.268 45.482 45.100 0.191 0.000 0.627 62 G HN 1.289 nan 8.290 nan 0.000 0.522 63 V N 1.347 121.373 119.914 0.187 0.000 2.495 63 V HA 0.762 4.885 4.120 0.005 0.000 0.298 63 V C 0.418 176.631 176.094 0.198 0.000 1.031 63 V CA -0.171 62.218 62.300 0.149 0.000 0.871 63 V CB 1.771 33.611 31.823 0.027 0.000 0.988 63 V HN 1.218 nan 8.190 nan 0.000 0.432 64 V N 1.901 121.963 119.914 0.247 0.000 3.078 64 V HA 0.844 4.966 4.120 0.005 0.000 0.311 64 V C -0.410 175.788 176.094 0.172 0.000 1.138 64 V CA -0.619 61.819 62.300 0.231 0.000 1.007 64 V CB 2.161 34.123 31.823 0.231 0.000 1.045 64 V HN 0.749 nan 8.190 nan 0.000 0.432 65 S N 2.287 118.010 115.700 0.039 0.000 2.489 65 S HA 0.788 5.261 4.470 0.005 0.000 0.291 65 S C -0.646 173.956 174.600 0.002 0.000 1.151 65 S CA -0.665 57.454 58.200 -0.135 0.000 1.082 65 S CB 0.571 63.678 63.200 -0.156 0.000 1.019 65 S HN 0.693 nan 8.310 nan 0.000 0.492 66 I N 4.126 124.692 120.570 -0.007 0.000 2.382 66 I HA 0.430 4.602 4.170 0.005 0.000 0.285 66 I C -0.278 175.738 176.117 -0.168 0.000 1.007 66 I CA -0.612 60.606 61.300 -0.136 0.000 1.142 66 I CB 1.612 39.423 38.000 -0.315 0.000 1.289 66 I HN 0.520 nan 8.210 nan 0.000 0.453 67 K N 4.793 125.043 120.400 -0.250 0.000 2.259 67 K HA 0.675 4.998 4.320 0.005 0.000 0.252 67 K C -0.094 176.346 176.600 -0.266 0.000 0.936 67 K CA -0.505 55.535 56.287 -0.412 0.000 0.810 67 K CB 1.866 33.956 32.500 -0.684 0.000 1.143 67 K HN 0.639 nan 8.250 nan 0.000 0.427 68 G N 3.040 111.706 108.800 -0.225 0.000 2.448 68 G HA2 0.180 4.142 3.960 0.005 0.000 0.309 68 G HA3 0.180 4.142 3.960 0.005 0.000 0.309 68 G C 0.828 175.657 174.900 -0.119 0.000 1.027 68 G CA -0.669 44.351 45.100 -0.134 0.000 1.104 68 G HN 0.541 nan 8.290 nan 0.000 0.428 69 V N 3.123 122.967 119.914 -0.118 0.000 2.236 69 V HA -0.311 3.811 4.120 0.005 0.000 0.255 69 V C 2.997 179.044 176.094 -0.078 0.000 1.068 69 V CA 2.769 65.008 62.300 -0.102 0.000 1.044 69 V CB -0.774 30.991 31.823 -0.096 0.000 0.653 69 V HN 0.656 nan 8.190 nan 0.000 0.448 70 S N 0.106 115.758 115.700 -0.081 0.000 2.354 70 S HA -0.192 4.281 4.470 0.005 0.000 0.219 70 S C 2.151 176.769 174.600 0.030 0.000 1.035 70 S CA 1.526 59.693 58.200 -0.055 0.000 1.037 70 S CB -0.756 62.336 63.200 -0.180 0.000 0.956 70 S HN 0.707 nan 8.310 nan 0.000 0.428 71 A N 1.344 124.229 122.820 0.108 0.000 2.131 71 A HA -0.097 4.226 4.320 0.005 0.000 0.220 71 A C 1.148 178.740 177.584 0.013 0.000 1.158 71 A CA 1.397 53.489 52.037 0.092 0.000 0.665 71 A CB -0.859 18.205 19.000 0.107 0.000 0.795 71 A HN 0.574 nan 8.150 nan 0.000 0.460 72 N N -1.380 117.297 118.700 -0.038 0.000 2.708 72 N HA -0.160 4.582 4.740 0.005 0.000 0.249 72 N C -0.418 175.034 175.510 -0.096 0.000 1.097 72 N CA 1.192 54.196 53.050 -0.077 0.000 0.710 72 N CB -0.838 37.634 38.487 -0.025 0.000 1.032 72 N HN 0.683 nan 8.380 nan 0.000 0.551 73 R N -0.249 120.176 120.500 -0.125 0.000 2.854 73 R HA 0.412 4.755 4.340 0.005 0.000 0.271 73 R C -0.533 175.615 176.300 -0.254 0.000 0.996 73 R CA -0.571 55.480 56.100 -0.082 0.000 0.961 73 R CB 0.570 30.877 30.300 0.012 0.000 1.182 73 R HN 0.073 nan 8.270 nan 0.000 0.479 74 Y N 0.339 120.620 120.300 -0.030 0.000 2.352 74 Y HA 0.273 4.824 4.550 0.001 0.000 0.326 74 Y C 0.581 176.460 175.900 -0.034 0.000 1.166 74 Y CA -0.840 57.228 58.100 -0.054 0.000 1.182 74 Y CB 0.873 39.285 38.460 -0.080 0.000 1.216 74 Y HN 0.355 nan 8.280 nan 0.000 0.474 75 L N 2.701 123.970 121.223 0.076 0.000 2.380 75 L HA 0.616 4.959 4.340 0.005 0.000 0.273 75 L C -0.292 176.703 176.870 0.208 0.000 1.138 75 L CA 0.057 54.937 54.840 0.066 0.000 0.832 75 L CB 0.077 42.103 42.059 -0.055 0.000 1.124 75 L HN 0.714 nan 8.230 nan 0.000 0.454 76 A N 6.238 129.166 122.820 0.180 0.000 2.414 76 A HA 0.671 4.994 4.320 0.005 0.000 0.306 76 A C -0.944 176.781 177.584 0.235 0.000 1.054 76 A CA -0.657 51.502 52.037 0.205 0.000 0.724 76 A CB 1.282 20.350 19.000 0.114 0.000 1.267 76 A HN 0.779 nan 8.150 nan 0.000 0.418 77 M N 3.189 122.963 119.600 0.289 0.000 2.066 77 M HA 0.356 4.839 4.480 0.005 0.000 0.340 77 M C -0.525 175.967 176.300 0.320 0.000 1.053 77 M CA -0.673 54.820 55.300 0.321 0.000 0.983 77 M CB 0.729 33.620 32.600 0.486 0.000 1.520 77 M HN 0.632 nan 8.290 nan 0.000 0.428 78 K N 2.555 123.066 120.400 0.185 0.000 2.118 78 K HA 0.240 4.563 4.320 0.005 0.000 0.240 78 K C 1.044 177.656 176.600 0.021 0.000 1.035 78 K CA 0.410 56.783 56.287 0.143 0.000 0.899 78 K CB 0.030 32.571 32.500 0.068 0.000 1.085 78 K HN 0.769 nan 8.250 nan 0.000 0.498 79 E N 0.914 121.123 120.200 0.015 0.000 2.347 79 E HA -0.135 4.218 4.350 0.005 0.000 0.196 79 E C 0.799 177.417 176.600 0.030 0.000 1.008 79 E CA 1.620 57.957 56.400 -0.106 0.000 0.852 79 E CB -0.805 28.946 29.700 0.084 0.000 0.783 79 E HN 0.654 nan 8.360 nan 0.000 0.505 80 D N -2.533 117.874 120.400 0.012 0.000 2.328 80 D HA 0.329 4.972 4.640 0.005 0.000 0.226 80 D C 1.366 177.576 176.300 -0.150 0.000 1.066 80 D CA 0.629 54.611 54.000 -0.029 0.000 0.861 80 D CB 0.346 41.139 40.800 -0.013 0.000 0.912 80 D HN 0.598 nan 8.370 nan 0.000 0.521 81 G N -0.000 108.682 108.800 -0.196 0.000 2.213 81 G HA2 -0.301 3.661 3.960 0.005 0.000 0.236 81 G HA3 -0.301 3.661 3.960 0.005 0.000 0.236 81 G C 0.445 175.305 174.900 -0.067 0.000 0.991 81 G CA -0.320 44.572 45.100 -0.346 0.000 0.629 81 G HN 0.377 nan 8.290 nan 0.000 0.517 82 R N -0.487 119.997 120.500 -0.026 0.000 2.738 82 R HA 0.502 4.844 4.340 0.005 0.000 0.268 82 R C -0.437 175.741 176.300 -0.204 0.000 1.062 82 R CA -0.252 55.788 56.100 -0.100 0.000 1.158 82 R CB 0.430 30.669 30.300 -0.103 0.000 1.046 82 R HN 0.126 nan 8.270 nan 0.000 0.493 83 L N 3.930 124.796 121.223 -0.595 0.000 2.305 83 L HA 0.430 4.772 4.340 0.005 0.000 0.284 83 L C -1.099 175.562 176.870 -0.349 0.000 1.013 83 L CA -0.272 54.341 54.840 -0.377 0.000 0.819 83 L CB 1.341 43.174 42.059 -0.378 0.000 1.227 83 L HN 0.429 nan 8.230 nan 0.000 0.417 84 L N 2.191 123.337 121.223 -0.128 0.000 2.502 84 L HA 1.067 5.410 4.340 0.005 0.000 0.253 84 L C -0.732 176.135 176.870 -0.005 0.000 1.070 84 L CA -1.014 53.779 54.840 -0.077 0.000 0.871 84 L CB 1.487 43.512 42.059 -0.055 0.000 1.487 84 L HN 0.441 nan 8.230 nan 0.000 0.408 85 A N 0.374 123.201 122.820 0.011 0.000 2.318 85 A HA 0.856 5.178 4.320 0.005 0.000 0.324 85 A C -0.266 177.352 177.584 0.057 0.000 1.170 85 A CA 0.093 52.152 52.037 0.037 0.000 0.810 85 A CB 0.955 19.968 19.000 0.022 0.000 1.198 85 A HN 1.150 nan 8.150 nan 0.000 0.484 86 S N 1.708 117.465 115.700 0.095 0.000 2.503 86 S HA 0.432 4.905 4.470 0.005 0.000 0.301 86 S C 0.525 175.214 174.600 0.149 0.000 1.087 86 S CA -0.565 57.693 58.200 0.097 0.000 1.042 86 S CB 1.691 64.938 63.200 0.078 0.000 1.043 86 S HN 0.673 nan 8.310 nan 0.000 0.489 87 K N 1.694 122.159 120.400 0.109 0.000 2.209 87 K HA 0.020 4.343 4.320 0.005 0.000 0.204 87 K C 0.164 176.864 176.600 0.167 0.000 1.048 87 K CA 1.162 57.524 56.287 0.125 0.000 0.940 87 K CB -0.059 32.485 32.500 0.074 0.000 0.729 87 K HN 0.792 nan 8.250 nan 0.000 0.451 88 S N -0.876 114.884 115.700 0.099 0.000 2.568 88 S HA 0.315 4.788 4.470 0.005 0.000 0.293 88 S C -0.676 173.861 174.600 -0.105 0.000 1.089 88 S CA -1.180 57.031 58.200 0.018 0.000 0.945 88 S CB 2.107 65.311 63.200 0.007 0.000 1.077 88 S HN -0.147 nan 8.310 nan 0.000 0.485 89 V N 3.058 122.791 119.914 -0.302 0.000 2.540 89 V HA 0.392 4.515 4.120 0.005 0.000 0.297 89 V C 0.700 176.736 176.094 -0.095 0.000 1.024 89 V CA 1.041 63.136 62.300 -0.343 0.000 1.105 89 V CB 0.479 32.068 31.823 -0.390 0.000 0.938 89 V HN 1.179 nan 8.190 nan 0.000 0.482 90 T N 1.384 115.917 114.554 -0.035 0.000 2.901 90 T HA 0.330 4.683 4.350 0.005 0.000 0.293 90 T C 0.596 175.332 174.700 0.060 0.000 1.084 90 T CA -0.192 61.911 62.100 0.004 0.000 1.008 90 T CB 1.649 70.515 68.868 -0.003 0.000 1.170 90 T HN 0.652 nan 8.240 nan 0.000 0.509 91 D N -0.197 120.199 120.400 -0.005 0.000 2.403 91 D HA -0.077 4.566 4.640 0.005 0.000 0.227 91 D C 0.837 177.094 176.300 -0.072 0.000 0.995 91 D CA 0.585 54.557 54.000 -0.046 0.000 0.928 91 D CB -0.117 40.600 40.800 -0.137 0.000 0.887 91 D HN 0.820 nan 8.370 nan 0.000 0.529 92 E N -1.052 119.124 120.200 -0.039 0.000 2.474 92 E HA 0.113 4.466 4.350 0.005 0.000 0.195 92 E C 0.566 177.087 176.600 -0.132 0.000 1.039 92 E CA -0.166 56.200 56.400 -0.056 0.000 0.881 92 E CB 0.350 30.095 29.700 0.075 0.000 0.970 92 E HN 0.270 nan 8.360 nan 0.000 0.486 93 C N 0.885 120.105 119.300 -0.133 0.000 2.780 93 C HA 0.305 4.768 4.460 0.005 0.000 0.287 93 C C -0.011 174.508 174.990 -0.786 0.000 1.288 93 C CA -0.447 58.379 59.018 -0.321 0.000 1.713 93 C CB -1.379 26.151 27.740 -0.351 0.000 1.955 93 C HN 0.124 nan 8.230 nan 0.000 0.613 94 F N -0.081 119.493 119.950 -0.627 0.000 2.546 94 F HA 0.719 5.248 4.527 0.002 0.000 0.320 94 F C -0.255 174.950 175.800 -0.991 0.000 1.076 94 F CA -0.990 56.673 58.000 -0.562 0.000 0.928 94 F CB 1.092 39.858 39.000 -0.390 0.000 1.189 94 F HN -0.070 nan 8.300 nan 0.000 0.465 95 F N 1.008 120.955 119.950 -0.005 0.000 2.608 95 F HA 0.481 5.010 4.527 0.004 0.000 0.309 95 F C -1.035 174.759 175.800 -0.010 0.000 1.103 95 F CA -1.140 56.859 58.000 -0.000 0.000 0.954 95 F CB 1.343 40.453 39.000 0.183 0.000 1.267 95 F HN 0.120 nan 8.300 nan 0.000 0.444 96 F N 1.278 121.384 119.950 0.259 0.000 2.438 96 F HA 0.257 4.788 4.527 0.006 0.000 0.356 96 F C 0.529 176.411 175.800 0.137 0.000 1.099 96 F CA -0.454 57.643 58.000 0.161 0.000 1.185 96 F CB 0.721 39.767 39.000 0.075 0.000 1.115 96 F HN 0.418 nan 8.300 nan 0.000 0.526 97 E N 4.647 125.009 120.200 0.269 0.000 2.115 97 E HA 0.290 4.643 4.350 0.005 0.000 0.282 97 E C -0.594 176.025 176.600 0.032 0.000 0.987 97 E CA -0.661 55.754 56.400 0.026 0.000 0.797 97 E CB 0.729 30.505 29.700 0.128 0.000 1.086 97 E HN 0.605 nan 8.360 nan 0.000 0.397 98 R N 4.948 125.423 120.500 -0.041 0.000 2.561 98 R HA 0.278 4.620 4.340 0.005 0.000 0.297 98 R C -1.347 174.959 176.300 0.010 0.000 0.969 98 R CA -0.909 55.205 56.100 0.022 0.000 0.879 98 R CB 1.041 31.380 30.300 0.065 0.000 1.178 98 R HN 0.488 nan 8.270 nan 0.000 0.445 99 L N 3.083 124.326 121.223 0.034 0.000 2.367 99 L HA 0.310 4.653 4.340 0.005 0.000 0.275 99 L C -0.276 176.631 176.870 0.060 0.000 1.129 99 L CA 0.564 55.433 54.840 0.049 0.000 0.839 99 L CB 1.086 43.174 42.059 0.048 0.000 1.133 99 L HN 0.714 nan 8.230 nan 0.000 0.453 100 E N 1.763 122.015 120.200 0.087 0.000 2.390 100 E HA 0.549 4.902 4.350 0.005 0.000 0.249 100 E C -0.449 176.214 176.600 0.106 0.000 0.981 100 E CA -0.580 55.874 56.400 0.090 0.000 0.860 100 E CB 1.582 31.345 29.700 0.106 0.000 1.278 100 E HN 0.734 nan 8.360 nan 0.000 0.416 101 S N 1.667 117.424 115.700 0.094 0.000 2.572 101 S HA 0.016 4.488 4.470 0.005 0.000 0.267 101 S C -0.132 174.573 174.600 0.175 0.000 1.361 101 S CA 0.215 58.475 58.200 0.100 0.000 1.009 101 S CB -0.055 63.187 63.200 0.070 0.000 0.888 101 S HN 0.641 nan 8.310 nan 0.000 0.553 102 N N 1.455 120.237 118.700 0.137 0.000 2.681 102 N HA -0.212 4.531 4.740 0.005 0.000 0.250 102 N C -0.141 175.409 175.510 0.067 0.000 1.133 102 N CA 0.983 54.121 53.050 0.147 0.000 0.732 102 N CB -1.443 37.205 38.487 0.268 0.000 1.107 102 N HN 0.701 nan 8.380 nan 0.000 0.559 103 N N -2.935 115.793 118.700 0.047 0.000 2.909 103 N HA -0.229 4.514 4.740 0.005 0.000 0.242 103 N C -0.644 174.819 175.510 -0.078 0.000 0.975 103 N CA 1.001 54.034 53.050 -0.029 0.000 0.921 103 N CB -1.470 36.961 38.487 -0.094 0.000 1.112 103 N HN 0.520 nan 8.380 nan 0.000 0.581 104 Y N 1.047 121.383 120.300 0.060 0.000 2.304 104 Y HA 0.331 4.884 4.550 0.005 0.000 0.327 104 Y C 1.161 177.112 175.900 0.085 0.000 1.209 104 Y CA -0.109 58.043 58.100 0.086 0.000 1.299 104 Y CB 0.684 39.179 38.460 0.059 0.000 1.249 104 Y HN -0.011 nan 8.280 nan 0.000 0.519 105 N N -0.082 118.778 118.700 0.267 0.000 2.384 105 N HA 0.571 5.313 4.740 0.005 0.000 0.301 105 N C -0.994 174.572 175.510 0.093 0.000 1.133 105 N CA -0.808 52.314 53.050 0.121 0.000 0.853 105 N CB 1.622 40.150 38.487 0.069 0.000 1.241 105 N HN 0.582 nan 8.380 nan 0.000 0.502 106 T N -1.975 112.503 114.554 -0.126 0.000 2.907 106 T HA 0.570 4.922 4.350 0.005 0.000 0.292 106 T C -1.430 173.018 174.700 -0.420 0.000 1.043 106 T CA -0.626 61.460 62.100 -0.023 0.000 1.003 106 T CB 0.751 69.728 68.868 0.182 0.000 1.084 106 T HN 0.305 nan 8.240 nan 0.000 0.483 107 Y N 0.395 120.904 120.300 0.349 0.000 2.363 107 Y HA 0.562 5.115 4.550 0.005 0.000 0.325 107 Y C 0.447 176.558 175.900 0.352 0.000 0.984 107 Y CA -0.970 57.280 58.100 0.250 0.000 1.248 107 Y CB 1.598 40.005 38.460 -0.088 0.000 1.116 107 Y HN 0.585 nan 8.280 nan 0.000 0.470 108 R N 1.618 122.347 120.500 0.382 0.000 2.393 108 R HA 0.459 4.802 4.340 0.005 0.000 0.310 108 R C -0.075 176.459 176.300 0.390 0.000 0.968 108 R CA -0.607 55.593 56.100 0.166 0.000 0.867 108 R CB 1.402 31.588 30.300 -0.190 0.000 1.124 108 R HN 0.653 nan 8.270 nan 0.000 0.450 109 S N 2.104 118.007 115.700 0.338 0.000 2.544 109 S HA -0.049 4.424 4.470 0.005 0.000 0.290 109 S C 1.302 175.868 174.600 -0.057 0.000 1.276 109 S CA 0.042 58.282 58.200 0.067 0.000 1.075 109 S CB 0.534 63.836 63.200 0.170 0.000 0.849 109 S HN 0.717 nan 8.310 nan 0.000 0.494 110 R N 4.269 124.567 120.500 -0.337 0.000 2.189 110 R HA 0.026 4.369 4.340 0.005 0.000 0.223 110 R C 2.000 178.141 176.300 -0.264 0.000 1.092 110 R CA 1.682 57.543 56.100 -0.399 0.000 0.989 110 R CB -0.075 29.829 30.300 -0.660 0.000 0.876 110 R HN 0.696 nan 8.270 nan 0.000 0.457 111 K N -0.704 119.470 120.400 -0.377 0.000 2.108 111 K HA -0.016 4.307 4.320 0.005 0.000 0.204 111 K C -0.249 175.961 176.600 -0.649 0.000 1.036 111 K CA 0.519 56.470 56.287 -0.560 0.000 0.965 111 K CB 0.199 32.200 32.500 -0.833 0.000 0.804 111 K HN 0.119 nan 8.250 nan 0.000 0.454 112 Y N 2.071 122.184 120.300 -0.312 0.000 2.736 112 Y HA 0.082 4.634 4.550 0.004 0.000 0.339 112 Y C 0.955 176.602 175.900 -0.421 0.000 1.301 112 Y CA -0.318 57.411 58.100 -0.617 0.000 1.676 112 Y CB 0.024 37.838 38.460 -1.076 0.000 1.725 112 Y HN 0.200 nan 8.280 nan 0.000 0.466 113 T N -3.589 110.857 114.554 -0.179 0.000 3.026 113 T HA -0.202 4.151 4.350 0.005 0.000 0.271 113 T C 1.419 176.095 174.700 -0.041 0.000 1.149 113 T CA 1.396 63.467 62.100 -0.050 0.000 1.088 113 T CB -0.207 68.650 68.868 -0.020 0.000 0.857 113 T HN 0.512 nan 8.240 nan 0.000 0.551 114 S N -1.965 113.717 115.700 -0.030 0.000 2.629 114 S HA 0.301 4.774 4.470 0.005 0.000 0.236 114 S C -0.421 174.397 174.600 0.364 0.000 1.010 114 S CA -1.102 57.177 58.200 0.131 0.000 0.981 114 S CB -0.131 63.188 63.200 0.199 0.000 0.919 114 S HN 0.463 nan 8.310 nan 0.000 0.514 115 W N 1.870 123.208 121.300 0.063 0.000 2.433 115 W HA 0.618 5.281 4.660 0.004 0.000 0.315 115 W C -0.853 175.729 176.519 0.105 0.000 1.087 115 W CA -1.993 55.439 57.345 0.145 0.000 1.205 115 W CB -0.031 29.537 29.460 0.181 0.000 1.288 115 W HN 0.087 nan 8.180 nan 0.000 0.504 116 Y N 1.055 121.602 120.300 0.412 0.000 2.409 116 Y HA 0.385 4.938 4.550 0.005 0.000 0.339 116 Y C 0.536 176.629 175.900 0.322 0.000 1.033 116 Y CA -1.208 57.106 58.100 0.358 0.000 1.094 116 Y CB 1.007 39.632 38.460 0.274 0.000 1.210 116 Y HN -0.041 nan 8.280 nan 0.000 0.456 117 V N 3.176 123.366 119.914 0.460 0.000 2.720 117 V HA 0.358 4.481 4.120 0.005 0.000 0.307 117 V C 0.266 176.631 176.094 0.452 0.000 1.071 117 V CA 0.686 63.163 62.300 0.296 0.000 1.199 117 V CB -0.126 31.683 31.823 -0.024 0.000 0.900 117 V HN 0.873 nan 8.190 nan 0.000 0.494 118 A N 5.466 128.521 122.820 0.392 0.000 2.608 118 A HA 0.816 5.139 4.320 0.005 0.000 0.292 118 A C -1.479 176.250 177.584 0.243 0.000 1.066 118 A CA -0.634 51.609 52.037 0.344 0.000 0.676 118 A CB 1.282 20.397 19.000 0.192 0.000 1.277 118 A HN 0.650 nan 8.150 nan 0.000 0.413 119 L N 1.715 122.991 121.223 0.088 0.000 2.385 119 L HA 0.451 4.793 4.340 0.005 0.000 0.273 119 L C 0.105 176.895 176.870 -0.132 0.000 0.990 119 L CA -0.745 54.086 54.840 -0.015 0.000 0.821 119 L CB 2.189 44.230 42.059 -0.030 0.000 1.279 119 L HN 0.752 nan 8.230 nan 0.000 0.412 120 K N 1.606 121.902 120.400 -0.174 0.000 2.180 120 K HA 0.160 4.483 4.320 0.005 0.000 0.251 120 K C 0.823 177.273 176.600 -0.249 0.000 1.014 120 K CA -0.487 55.684 56.287 -0.195 0.000 0.913 120 K CB 0.953 33.329 32.500 -0.206 0.000 1.008 120 K HN 0.510 nan 8.250 nan 0.000 0.490 121 R N 0.815 121.206 120.500 -0.181 0.000 2.249 121 R HA -0.123 4.220 4.340 0.005 0.000 0.230 121 R C 1.519 177.701 176.300 -0.197 0.000 1.121 121 R CA 1.848 57.866 56.100 -0.136 0.000 0.997 121 R CB -0.145 30.110 30.300 -0.076 0.000 0.867 121 R HN 0.777 nan 8.270 nan 0.000 0.465 122 T N -4.526 109.857 114.554 -0.286 0.000 3.129 122 T HA 0.229 4.582 4.350 0.005 0.000 0.251 122 T C 1.268 175.563 174.700 -0.676 0.000 1.117 122 T CA 0.556 62.476 62.100 -0.299 0.000 1.034 122 T CB 0.832 69.588 68.868 -0.187 0.000 0.968 122 T HN 0.370 nan 8.240 nan 0.000 0.526 123 G N 1.212 109.357 108.800 -1.092 0.000 2.279 123 G HA2 -0.222 3.741 3.960 0.005 0.000 0.223 123 G HA3 -0.222 3.741 3.960 0.005 0.000 0.223 123 G C 0.071 174.656 174.900 -0.524 0.000 1.015 123 G CA -0.157 44.093 45.100 -1.415 0.000 0.621 123 G HN 0.721 nan 8.290 nan 0.000 0.506 124 Q N 0.780 120.361 119.800 -0.365 0.000 2.373 124 Q HA 0.435 4.778 4.340 0.005 0.000 0.255 124 Q C 0.455 176.291 176.000 -0.274 0.000 0.980 124 Q CA -0.174 55.472 55.803 -0.261 0.000 0.882 124 Q CB 0.525 29.086 28.738 -0.294 0.000 1.249 124 Q HN 0.835 nan 8.270 nan 0.000 0.438 125 Y N -0.704 119.566 120.300 -0.051 0.000 2.578 125 Y HA 0.208 4.762 4.550 0.005 0.000 0.339 125 Y C -0.052 175.828 175.900 -0.033 0.000 1.231 125 Y CA -0.579 57.510 58.100 -0.018 0.000 1.461 125 Y CB 0.435 38.904 38.460 0.017 0.000 1.323 125 Y HN 0.454 nan 8.280 nan 0.000 0.590 126 K N 4.126 124.534 120.400 0.014 0.000 2.143 126 K HA 0.441 4.764 4.320 0.005 0.000 0.272 126 K C -0.960 175.706 176.600 0.110 0.000 1.001 126 K CA -0.733 55.531 56.287 -0.037 0.000 0.915 126 K CB 0.650 33.142 32.500 -0.013 0.000 1.047 126 K HN 0.867 nan 8.250 nan 0.000 0.458 127 L N 3.018 124.259 121.223 0.029 0.000 2.453 127 L HA 0.077 4.420 4.340 0.005 0.000 0.272 127 L C 1.814 178.632 176.870 -0.086 0.000 1.182 127 L CA -0.017 54.838 54.840 0.025 0.000 0.858 127 L CB 0.734 42.732 42.059 -0.101 0.000 1.120 127 L HN 0.988 nan 8.230 nan 0.000 0.474 128 G N 1.155 109.902 108.800 -0.088 0.000 2.469 128 G HA2 -0.298 3.665 3.960 0.005 0.000 0.220 128 G HA3 -0.298 3.665 3.960 0.005 0.000 0.220 128 G C 1.532 176.127 174.900 -0.508 0.000 1.136 128 G CA 1.052 46.120 45.100 -0.053 0.000 0.759 128 G HN 0.760 nan 8.290 nan 0.000 0.562 129 S N 0.078 115.109 115.700 -1.115 0.000 2.469 129 S HA 0.006 4.479 4.470 0.005 0.000 0.238 129 S C 1.648 176.005 174.600 -0.405 0.000 0.998 129 S CA 1.139 58.648 58.200 -1.152 0.000 0.957 129 S CB -0.013 62.593 63.200 -0.990 0.000 0.764 129 S HN 0.460 nan 8.310 nan 0.000 0.514 130 K N 2.160 122.408 120.400 -0.253 0.000 2.493 130 K HA 0.151 4.474 4.320 0.005 0.000 0.207 130 K C 0.367 176.944 176.600 -0.039 0.000 1.033 130 K CA 0.068 56.287 56.287 -0.113 0.000 1.161 130 K CB 0.543 32.981 32.500 -0.104 0.000 0.873 130 K HN 0.586 nan 8.250 nan 0.000 0.491 131 T N -2.536 112.025 114.554 0.012 0.000 2.936 131 T HA 0.765 5.117 4.350 0.005 0.000 0.282 131 T C 0.390 175.181 174.700 0.152 0.000 1.003 131 T CA -0.829 61.330 62.100 0.098 0.000 1.005 131 T CB 2.135 71.137 68.868 0.223 0.000 1.097 131 T HN 0.112 nan 8.240 nan 0.000 0.532 132 G N 0.057 108.910 108.800 0.088 0.000 2.646 132 G HA2 0.576 4.538 3.960 0.005 0.000 0.291 132 G HA3 0.576 4.538 3.960 0.005 0.000 0.291 132 G C -2.578 172.239 174.900 -0.138 0.000 1.445 132 G CA -1.174 43.975 45.100 0.083 0.000 0.814 132 G HN 0.467 nan 8.290 nan 0.000 0.495 133 P HA 0.052 nan 4.420 nan 0.000 0.226 133 P C 1.394 178.582 177.300 -0.187 0.000 1.153 133 P CA 1.293 64.246 63.100 -0.245 0.000 0.777 133 P CB 0.362 32.068 31.700 0.010 0.000 0.794 134 G N -0.739 107.992 108.800 -0.115 0.000 3.088 134 G HA2 -0.000 3.962 3.960 0.005 0.000 0.217 134 G HA3 -0.000 3.962 3.960 0.005 0.000 0.217 134 G C 0.642 175.471 174.900 -0.119 0.000 1.159 134 G CA -0.162 44.879 45.100 -0.100 0.000 0.760 134 G HN 0.299 nan 8.290 nan 0.000 0.550 135 Q N 0.135 119.852 119.800 -0.138 0.000 2.421 135 Q HA 0.157 4.500 4.340 0.005 0.000 0.255 135 Q C 1.002 176.905 176.000 -0.161 0.000 1.013 135 Q CA -0.090 55.635 55.803 -0.131 0.000 0.895 135 Q CB 1.282 29.951 28.738 -0.115 0.000 1.271 135 Q HN 0.206 nan 8.270 nan 0.000 0.460 136 K N 1.170 121.476 120.400 -0.157 0.000 2.305 136 K HA -0.026 4.296 4.320 0.005 0.000 0.199 136 K C 1.453 177.917 176.600 -0.227 0.000 1.047 136 K CA 0.892 57.060 56.287 -0.199 0.000 0.976 136 K CB 0.044 32.440 32.500 -0.174 0.000 0.765 136 K HN 0.684 nan 8.250 nan 0.000 0.474 137 A N 1.664 124.376 122.820 -0.181 0.000 2.121 137 A HA -0.036 4.287 4.320 0.005 0.000 0.218 137 A C 1.877 179.359 177.584 -0.170 0.000 1.154 137 A CA 0.952 52.883 52.037 -0.177 0.000 0.679 137 A CB -0.571 18.363 19.000 -0.109 0.000 0.795 137 A HN 0.566 nan 8.150 nan 0.000 0.458 138 I N -3.665 116.822 120.570 -0.138 0.000 3.860 138 I HA 0.312 4.485 4.170 0.005 0.000 0.319 138 I C -0.158 175.959 176.117 -0.000 0.000 1.279 138 I CA -0.210 61.096 61.300 0.009 0.000 1.220 138 I CB 0.000 37.939 38.000 -0.103 0.000 1.027 138 I HN -0.045 nan 8.210 nan 0.000 0.428 139 L N 2.340 123.437 121.223 -0.211 0.000 2.313 139 L HA 0.367 4.709 4.340 0.005 0.000 0.282 139 L C -1.027 175.743 176.870 -0.168 0.000 1.092 139 L CA -0.044 54.724 54.840 -0.120 0.000 0.831 139 L CB 0.358 42.228 42.059 -0.315 0.000 1.159 139 L HN 0.039 nan 8.230 nan 0.000 0.442 140 F N 3.889 124.017 119.950 0.297 0.000 2.495 140 F HA 0.385 4.915 4.527 0.006 0.000 0.327 140 F C -0.130 175.882 175.800 0.353 0.000 1.103 140 F CA -0.817 57.374 58.000 0.318 0.000 0.949 140 F CB 1.837 41.027 39.000 0.315 0.000 1.142 140 F HN 0.195 nan 8.300 nan 0.000 0.457 141 L N 7.088 128.568 121.223 0.429 0.000 2.272 141 L HA 0.568 4.911 4.340 0.005 0.000 0.284 141 L C -2.587 174.411 176.870 0.213 0.000 1.045 141 L CA -3.164 51.760 54.840 0.140 0.000 0.842 141 L CB 0.268 42.357 42.059 0.050 0.000 1.224 141 L HN 0.178 nan 8.230 nan 0.000 0.430 142 P HA 0.243 nan 4.420 nan 0.000 0.276 142 P C -1.069 176.298 177.300 0.112 0.000 1.243 142 P CA 0.144 63.345 63.100 0.168 0.000 0.768 142 P CB 0.588 32.383 31.700 0.158 0.000 0.856 143 M N 1.564 121.244 119.600 0.134 0.000 2.395 143 M HA 0.302 4.785 4.480 0.005 0.000 0.307 143 M C 0.681 177.023 176.300 0.071 0.000 1.091 143 M CA -0.696 54.662 55.300 0.096 0.000 0.919 143 M CB 2.208 34.894 32.600 0.143 0.000 1.662 143 M HN 0.242 nan 8.290 nan 0.000 0.440 144 S N 0.000 115.722 115.700 0.037 0.000 2.498 144 S HA 0.000 4.473 4.470 0.005 0.000 0.327 144 S CA 0.000 58.211 58.200 0.018 0.000 1.107 144 S CB 0.000 63.203 63.200 0.005 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517