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 3mej_1_A DATA FIRST_RESID 51 DATA SEQUENCE HVSLARGEQS VKRIKEFDPG KDSFSVLLLG IDXXXXXXXX XXQARSDANV DATA SEQUENCE LVTFNRKEKT AKXLSIPRDA YVNIPGHGYD KFTHAHAYGG VDLTVKTVEE DATA SEQUENCE XLDIPVDYVV ESNFTAFEDV VNELNGVKVT VKSDKVIQQI KKDTKGKVVL DATA SEQUENCE QKGTHTLDGE EALAYVRTRK XXSDLLRGQR QXEVLSAIID KSKSLXXXXX DATA SEQUENCE XXXXXDTXGQ NLKXNLSLKD AIGLFPFITS LKSVESIQLT GYDYEPAGVY DATA SEQUENCE YFKLNQQKLQ EVKKELQNDL GVL 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 51 H HA 0.000 nan 4.556 nan 0.000 0.296 51 H C 0.000 175.350 175.328 0.036 0.000 0.993 51 H CA 0.000 56.065 56.048 0.028 0.000 1.023 51 H CB 0.000 29.773 29.762 0.018 0.000 1.292 52 V N 1.889 121.895 119.914 0.154 0.000 2.928 52 V HA 0.055 4.175 4.120 0.001 0.000 0.307 52 V C 0.873 177.099 176.094 0.221 0.000 1.105 52 V CA 0.841 63.231 62.300 0.150 0.000 1.223 52 V CB 1.150 33.026 31.823 0.088 0.000 0.930 52 V HN 0.698 nan 8.190 nan 0.000 0.499 53 S N 4.594 120.393 115.700 0.164 0.000 2.774 53 S HA 0.449 4.919 4.470 0.001 0.000 0.297 53 S C -0.629 174.026 174.600 0.092 0.000 1.143 53 S CA -0.691 57.597 58.200 0.147 0.000 1.090 53 S CB 0.500 63.777 63.200 0.129 0.000 1.019 53 S HN 0.472 nan 8.310 nan 0.000 0.482 54 L N 2.744 124.018 121.223 0.085 0.000 2.573 54 L HA 0.029 4.369 4.340 0.001 0.000 0.290 54 L C 1.641 178.540 176.870 0.048 0.000 1.247 54 L CA 0.468 55.343 54.840 0.058 0.000 0.876 54 L CB -0.647 41.443 42.059 0.051 0.000 1.123 54 L HN 0.798 nan 8.230 nan 0.000 0.505 55 A N 3.695 126.535 122.820 0.035 0.000 2.235 55 A HA -0.068 4.253 4.320 0.001 0.000 0.208 55 A C 1.726 179.324 177.584 0.024 0.000 1.172 55 A CA 0.541 52.594 52.037 0.028 0.000 0.786 55 A CB -0.475 18.538 19.000 0.021 0.000 0.804 55 A HN 0.822 nan 8.150 nan 0.000 0.479 56 R N -1.307 119.207 120.500 0.024 0.000 2.299 56 R HA 0.429 4.769 4.340 0.001 0.000 0.197 56 R C 1.014 177.324 176.300 0.017 0.000 0.971 56 R CA 0.719 56.829 56.100 0.017 0.000 1.030 56 R CB -0.769 29.538 30.300 0.011 0.000 0.932 56 R HN 0.776 nan 8.270 nan 0.000 0.477 57 G N 0.575 109.390 108.800 0.026 0.000 2.396 57 G HA2 -0.214 3.746 3.960 0.001 0.000 0.254 57 G HA3 -0.214 3.746 3.960 0.001 0.000 0.254 57 G C 0.101 175.024 174.900 0.038 0.000 1.248 57 G CA -0.155 44.962 45.100 0.028 0.000 1.033 57 G HN 0.142 nan 8.290 nan 0.000 0.502 58 E N 0.470 120.694 120.200 0.041 0.000 2.106 58 E HA -0.039 4.312 4.350 0.001 0.000 0.192 58 E C 1.175 177.813 176.600 0.063 0.000 0.984 58 E CA 2.025 58.460 56.400 0.058 0.000 0.806 58 E CB -0.253 29.480 29.700 0.055 0.000 0.750 58 E HN 1.103 nan 8.360 nan 0.000 0.458 59 Q N -0.237 119.583 119.800 0.034 0.000 2.495 59 Q HA 0.478 4.818 4.340 0.001 0.000 0.287 59 Q C -0.706 175.262 176.000 -0.054 0.000 1.078 59 Q CA -0.871 54.926 55.803 -0.010 0.000 0.793 59 Q CB 1.408 30.167 28.738 0.035 0.000 1.459 59 Q HN -0.060 nan 8.270 nan 0.000 0.422 60 S N 0.129 115.751 115.700 -0.130 0.000 2.563 60 S HA -0.006 4.464 4.470 0.001 0.000 0.294 60 S C 0.947 175.508 174.600 -0.064 0.000 1.279 60 S CA -0.219 57.916 58.200 -0.107 0.000 1.069 60 S CB 0.333 63.436 63.200 -0.163 0.000 0.828 60 S HN 0.494 nan 8.310 nan 0.000 0.497 61 V N 6.028 125.920 119.914 -0.037 0.000 3.241 61 V HA -0.040 4.081 4.120 0.001 0.000 0.269 61 V C 2.339 178.420 176.094 -0.023 0.000 1.151 61 V CA 1.099 63.386 62.300 -0.021 0.000 1.158 61 V CB -0.719 31.097 31.823 -0.010 0.000 0.764 61 V HN 0.709 nan 8.190 nan 0.000 0.508 62 K N 0.574 120.952 120.400 -0.037 0.000 2.296 62 K HA 0.075 4.395 4.320 0.001 0.000 0.200 62 K C 1.008 177.590 176.600 -0.030 0.000 1.048 62 K CA 0.309 56.576 56.287 -0.033 0.000 0.966 62 K CB -0.032 32.444 32.500 -0.040 0.000 0.754 62 K HN 0.457 nan 8.250 nan 0.000 0.466 63 R N 1.124 121.600 120.500 -0.040 0.000 2.340 63 R HA 0.114 4.455 4.340 0.001 0.000 0.300 63 R C 1.282 177.585 176.300 0.005 0.000 1.069 63 R CA -0.359 55.729 56.100 -0.020 0.000 0.984 63 R CB 0.646 30.927 30.300 -0.032 0.000 1.003 63 R HN -0.090 nan 8.270 nan 0.000 0.459 64 I N 1.859 122.438 120.570 0.016 0.000 2.339 64 I HA -0.046 4.125 4.170 0.001 0.000 0.245 64 I C 0.847 176.981 176.117 0.028 0.000 1.096 64 I CA 1.309 62.620 61.300 0.018 0.000 1.408 64 I CB -0.429 37.581 38.000 0.018 0.000 1.092 64 I HN 0.421 nan 8.210 nan 0.000 0.423 65 K N 0.702 121.127 120.400 0.041 0.000 2.399 65 K HA 0.203 4.523 4.320 0.001 0.000 0.247 65 K C 0.095 176.737 176.600 0.069 0.000 1.036 65 K CA -0.512 55.804 56.287 0.048 0.000 0.977 65 K CB 0.321 32.852 32.500 0.051 0.000 1.272 65 K HN -0.016 nan 8.250 nan 0.000 0.501 66 E N 0.840 121.082 120.200 0.069 0.000 2.259 66 E HA 0.066 4.416 4.350 0.001 0.000 0.281 66 E C -1.031 175.653 176.600 0.141 0.000 1.037 66 E CA -0.340 56.114 56.400 0.089 0.000 0.854 66 E CB 0.321 30.051 29.700 0.051 0.000 1.051 66 E HN 0.282 nan 8.360 nan 0.000 0.409 67 F N 5.493 125.440 119.950 -0.006 0.000 2.504 67 F HA 0.071 4.598 4.527 0.001 0.000 0.369 67 F C -0.018 175.776 175.800 -0.010 0.000 1.082 67 F CA -0.980 57.015 58.000 -0.009 0.000 1.216 67 F CB 0.453 39.438 39.000 -0.025 0.000 1.108 67 F HN 0.440 nan 8.300 nan 0.000 0.554 68 D N 8.249 128.353 120.400 -0.492 0.000 2.312 68 D HA 0.163 4.803 4.640 0.001 0.000 0.252 68 D C -2.120 173.677 176.300 -0.838 0.000 1.150 68 D CA -2.042 51.667 54.000 -0.486 0.000 0.870 68 D CB 1.233 41.853 40.800 -0.300 0.000 1.153 68 D HN 0.253 nan 8.370 nan 0.000 0.457 69 P HA -0.152 nan 4.420 nan 0.000 0.229 69 P C 0.634 177.644 177.300 -0.483 0.000 1.147 69 P CA 2.901 65.790 63.100 -0.352 0.000 0.949 69 P CB 0.025 31.619 31.700 -0.177 0.000 0.786 70 G N -3.389 105.113 108.800 -0.496 0.000 2.343 70 G HA2 0.251 4.211 3.960 0.001 0.000 0.289 70 G HA3 0.251 4.211 3.960 0.001 0.000 0.289 70 G C -1.599 173.092 174.900 -0.349 0.000 1.295 70 G CA -0.534 44.336 45.100 -0.385 0.000 0.869 70 G HN 0.088 nan 8.290 nan 0.000 0.522 71 K N 1.045 121.297 120.400 -0.247 0.000 2.187 71 K HA 0.516 4.837 4.320 0.001 0.000 0.242 71 K C -0.400 176.117 176.600 -0.139 0.000 1.179 71 K CA 0.315 56.491 56.287 -0.186 0.000 1.097 71 K CB -0.459 31.965 32.500 -0.126 0.000 1.634 71 K HN 0.842 nan 8.250 nan 0.000 0.335 72 D N -0.847 119.483 120.400 -0.117 0.000 2.692 72 D HA 0.198 4.838 4.640 0.001 0.000 0.290 72 D C -1.091 175.317 176.300 0.179 0.000 1.281 72 D CA -0.688 53.315 54.000 0.005 0.000 0.804 72 D CB 0.396 41.192 40.800 -0.006 0.000 1.331 72 D HN 0.026 nan 8.370 nan 0.000 0.432 73 S N -0.318 115.520 115.700 0.231 0.000 2.560 73 S HA 0.555 5.025 4.470 0.001 0.000 0.284 73 S C -0.431 174.473 174.600 0.507 0.000 1.327 73 S CA -0.215 58.167 58.200 0.303 0.000 1.055 73 S CB -0.460 62.848 63.200 0.180 0.000 0.868 73 S HN 0.427 nan 8.310 nan 0.000 0.506 74 F N -0.709 119.416 119.950 0.292 0.000 2.685 74 F HA 0.838 5.365 4.527 0.000 0.000 0.315 74 F C -0.462 175.503 175.800 0.274 0.000 1.126 74 F CA -1.274 56.897 58.000 0.286 0.000 0.950 74 F CB 0.917 40.179 39.000 0.435 0.000 1.360 74 F HN 0.464 nan 8.300 nan 0.000 0.469 75 S N 0.356 116.219 115.700 0.271 0.000 2.599 75 S HA 0.920 5.391 4.470 0.001 0.000 0.294 75 S C -1.655 173.146 174.600 0.336 0.000 1.094 75 S CA -0.746 57.555 58.200 0.168 0.000 0.931 75 S CB 1.773 64.991 63.200 0.029 0.000 1.093 75 S HN 0.892 nan 8.310 nan 0.000 0.488 76 V N 2.046 122.143 119.914 0.305 0.000 2.686 76 V HA 0.469 4.589 4.120 0.001 0.000 0.306 76 V C -0.870 175.352 176.094 0.213 0.000 1.065 76 V CA -0.696 61.828 62.300 0.373 0.000 0.894 76 V CB 1.783 33.933 31.823 0.546 0.000 1.004 76 V HN 0.939 nan 8.190 nan 0.000 0.424 77 L N 5.524 126.865 121.223 0.196 0.000 2.265 77 L HA 0.490 4.831 4.340 0.001 0.000 0.289 77 L C -1.124 175.844 176.870 0.163 0.000 1.033 77 L CA -0.642 54.288 54.840 0.150 0.000 0.814 77 L CB 1.242 43.386 42.059 0.142 0.000 1.203 77 L HN 0.427 nan 8.230 nan 0.000 0.423 78 L N 6.272 127.582 121.223 0.145 0.000 2.292 78 L HA 0.481 4.821 4.340 0.001 0.000 0.284 78 L C -0.117 176.834 176.870 0.135 0.000 1.065 78 L CA -0.208 54.721 54.840 0.147 0.000 0.806 78 L CB 1.236 43.382 42.059 0.146 0.000 1.175 78 L HN 0.505 nan 8.230 nan 0.000 0.431 79 L N 2.522 123.823 121.223 0.129 0.000 2.381 79 L HA 0.698 5.038 4.340 0.001 0.000 0.274 79 L C 0.366 177.287 176.870 0.085 0.000 0.988 79 L CA -0.514 54.380 54.840 0.091 0.000 0.824 79 L CB 2.141 44.234 42.059 0.056 0.000 1.263 79 L HN 0.694 nan 8.230 nan 0.000 0.410 80 G N 3.769 112.627 108.800 0.096 0.000 2.416 80 G HA2 0.734 4.694 3.960 0.001 0.000 0.324 80 G HA3 0.734 4.694 3.960 0.001 0.000 0.324 80 G C -0.699 174.040 174.900 -0.267 0.000 1.194 80 G CA -0.454 44.713 45.100 0.111 0.000 0.922 80 G HN 0.480 nan 8.290 nan 0.000 0.467 81 I N 2.333 122.647 120.570 -0.426 0.000 2.354 81 I HA 0.469 4.640 4.170 0.001 0.000 0.292 81 I C -0.341 175.321 176.117 -0.758 0.000 0.989 81 I CA -0.597 60.401 61.300 -0.503 0.000 1.188 81 I CB 1.354 39.155 38.000 -0.331 0.000 1.342 81 I HN 0.360 nan 8.210 nan 0.000 0.457 94 A N 1.278 124.177 122.820 0.132 0.000 2.312 94 A HA 0.887 5.207 4.320 0.001 0.000 0.310 94 A C -0.303 177.346 177.584 0.108 0.000 1.139 94 A CA -0.759 51.320 52.037 0.069 0.000 0.886 94 A CB 0.896 19.901 19.000 0.009 0.000 1.350 94 A HN 0.493 nan 8.150 nan 0.000 0.479 95 R N -0.053 120.433 120.500 -0.023 0.000 2.486 95 R HA 0.568 4.909 4.340 0.001 0.000 0.286 95 R C -0.656 175.544 176.300 -0.166 0.000 0.999 95 R CA -0.001 56.066 56.100 -0.055 0.000 0.993 95 R CB 0.895 31.186 30.300 -0.015 0.000 1.084 95 R HN 0.588 nan 8.270 nan 0.000 0.487 96 S N 1.120 116.710 115.700 -0.184 0.000 2.489 96 S HA 0.131 4.601 4.470 0.001 0.000 0.277 96 S C -0.512 174.044 174.600 -0.072 0.000 1.230 96 S CA -0.800 57.277 58.200 -0.206 0.000 1.053 96 S CB 1.533 64.630 63.200 -0.171 0.000 0.955 96 S HN 0.681 nan 8.310 nan 0.000 0.488 97 D N 2.079 122.418 120.400 -0.101 0.000 2.216 97 D HA 0.240 4.881 4.640 0.001 0.000 0.208 97 D C 0.769 177.126 176.300 0.096 0.000 0.960 97 D CA 0.789 54.789 54.000 -0.001 0.000 0.861 97 D CB -0.031 40.756 40.800 -0.022 0.000 0.985 97 D HN 0.769 nan 8.370 nan 0.000 0.493 98 A N 0.342 123.249 122.820 0.145 0.000 2.290 98 A HA 0.615 4.935 4.320 0.001 0.000 0.310 98 A C -0.591 177.060 177.584 0.113 0.000 1.202 98 A CA -0.441 51.690 52.037 0.157 0.000 0.837 98 A CB 0.190 19.335 19.000 0.243 0.000 1.139 98 A HN 0.097 nan 8.150 nan 0.000 0.509 99 N N 1.181 119.933 118.700 0.086 0.000 2.707 99 N HA 0.426 5.167 4.740 0.001 0.000 0.249 99 N C -1.586 173.933 175.510 0.015 0.000 1.299 99 N CA -0.194 52.908 53.050 0.086 0.000 0.769 99 N CB 1.929 40.481 38.487 0.107 0.000 1.236 99 N HN 0.325 nan 8.380 nan 0.000 0.524 100 V N 2.051 121.989 119.914 0.041 0.000 2.444 100 V HA 0.386 4.506 4.120 0.001 0.000 0.294 100 V C -0.381 175.724 176.094 0.020 0.000 1.022 100 V CA -0.726 61.582 62.300 0.013 0.000 0.850 100 V CB 1.940 33.780 31.823 0.029 0.000 0.992 100 V HN 0.476 nan 8.190 nan 0.000 0.426 101 L N 6.107 127.317 121.223 -0.020 0.000 2.307 101 L HA 0.696 5.036 4.340 0.001 0.000 0.282 101 L C -0.916 175.908 176.870 -0.077 0.000 1.051 101 L CA -0.266 54.560 54.840 -0.023 0.000 0.804 101 L CB 1.909 43.943 42.059 -0.041 0.000 1.197 101 L HN 0.465 nan 8.230 nan 0.000 0.431 102 V N 2.992 122.844 119.914 -0.103 0.000 2.444 102 V HA 0.355 4.475 4.120 0.001 0.000 0.294 102 V C 0.222 176.069 176.094 -0.412 0.000 1.022 102 V CA -0.660 61.454 62.300 -0.310 0.000 0.850 102 V CB 1.910 33.489 31.823 -0.406 0.000 0.992 102 V HN 0.869 nan 8.190 nan 0.000 0.426 103 T N 1.538 115.836 114.554 -0.426 0.000 2.795 103 T HA 0.735 5.085 4.350 0.001 0.000 0.282 103 T C -0.920 173.473 174.700 -0.512 0.000 0.980 103 T CA -0.317 61.569 62.100 -0.355 0.000 1.012 103 T CB 0.736 69.501 68.868 -0.171 0.000 0.936 103 T HN 0.217 nan 8.240 nan 0.000 0.457 104 F N 3.142 122.942 119.950 -0.250 0.000 2.366 104 F HA 0.378 4.905 4.527 0.000 0.000 0.366 104 F C 0.698 176.463 175.800 -0.059 0.000 1.096 104 F CA -1.245 56.636 58.000 -0.198 0.000 1.060 104 F CB 1.138 39.840 39.000 -0.497 0.000 1.282 104 F HN 0.561 nan 8.300 nan 0.000 0.450 105 N N 3.698 122.521 118.700 0.204 0.000 2.406 105 N HA 0.029 4.770 4.740 0.001 0.000 0.265 105 N C 1.375 177.085 175.510 0.333 0.000 1.203 105 N CA 0.160 53.329 53.050 0.199 0.000 0.945 105 N CB 0.501 39.063 38.487 0.126 0.000 1.165 105 N HN 0.454 nan 8.380 nan 0.000 0.485 106 R N 3.507 124.164 120.500 0.261 0.000 2.082 106 R HA -0.147 4.194 4.340 0.001 0.000 0.234 106 R C 1.692 178.144 176.300 0.254 0.000 1.136 106 R CA 1.377 57.618 56.100 0.234 0.000 0.935 106 R CB -0.588 29.744 30.300 0.054 0.000 0.842 106 R HN 0.612 nan 8.270 nan 0.000 0.430 107 K N 0.612 121.107 120.400 0.159 0.000 2.063 107 K HA -0.136 4.184 4.320 0.001 0.000 0.208 107 K C 1.698 178.377 176.600 0.131 0.000 1.048 107 K CA 1.418 57.780 56.287 0.125 0.000 0.928 107 K CB 0.118 32.669 32.500 0.085 0.000 0.713 107 K HN 0.071 nan 8.250 nan 0.000 0.442 108 E N 0.537 120.816 120.200 0.133 0.000 2.285 108 E HA -0.076 4.274 4.350 0.001 0.000 0.194 108 E C 0.007 176.672 176.600 0.108 0.000 0.997 108 E CA 0.434 56.895 56.400 0.102 0.000 0.845 108 E CB 0.314 30.062 29.700 0.079 0.000 0.782 108 E HN 0.197 nan 8.360 nan 0.000 0.491 109 K N 0.724 121.232 120.400 0.179 0.000 3.129 109 K HA -0.130 4.191 4.320 0.001 0.000 0.273 109 K C 0.185 176.793 176.600 0.012 0.000 1.123 109 K CA 1.118 57.463 56.287 0.097 0.000 0.800 109 K CB -2.696 29.824 32.500 0.033 0.000 1.238 109 K HN 0.433 nan 8.250 nan 0.000 0.492 110 T N -2.766 111.835 114.554 0.078 0.000 2.942 110 T HA 0.832 5.182 4.350 0.001 0.000 0.289 110 T C -0.263 174.468 174.700 0.051 0.000 1.044 110 T CA -0.273 61.848 62.100 0.036 0.000 1.023 110 T CB 2.719 71.602 68.868 0.025 0.000 1.123 110 T HN 0.373 nan 8.240 nan 0.000 0.512 111 A N 1.400 124.207 122.820 -0.023 0.000 2.449 111 A HA 0.817 5.138 4.320 0.001 0.000 0.302 111 A C -0.524 176.958 177.584 -0.170 0.000 1.048 111 A CA -0.953 50.996 52.037 -0.147 0.000 0.708 111 A CB 1.527 20.440 19.000 -0.145 0.000 1.274 111 A HN 0.890 nan 8.150 nan 0.000 0.410 115 S N 5.634 121.289 115.700 -0.075 0.000 2.457 115 S HA 0.718 5.188 4.470 0.001 0.000 0.289 115 S C -0.184 174.337 174.600 -0.131 0.000 1.163 115 S CA -0.687 57.462 58.200 -0.086 0.000 1.078 115 S CB 0.276 63.435 63.200 -0.068 0.000 0.987 115 S HN 0.532 nan 8.310 nan 0.000 0.482 116 I N 6.619 127.067 120.570 -0.204 0.000 2.312 116 I HA 0.277 4.447 4.170 0.001 0.000 0.291 116 I C -2.156 173.797 176.117 -0.275 0.000 1.031 116 I CA -2.365 58.731 61.300 -0.340 0.000 1.293 116 I CB 0.876 38.435 38.000 -0.735 0.000 1.403 116 I HN 0.407 nan 8.210 nan 0.000 0.484 117 P HA 0.014 nan 4.420 nan 0.000 0.262 117 P C 0.821 178.123 177.300 0.004 0.000 1.182 117 P CA 0.014 63.055 63.100 -0.097 0.000 0.761 117 P CB 0.489 32.131 31.700 -0.096 0.000 0.795 118 R N 3.351 123.882 120.500 0.050 0.000 2.140 118 R HA -0.226 4.114 4.340 0.001 0.000 0.250 118 R C 0.394 176.809 176.300 0.191 0.000 1.150 118 R CA 1.989 58.176 56.100 0.145 0.000 0.966 118 R CB -0.190 30.160 30.300 0.083 0.000 0.869 118 R HN 0.458 nan 8.270 nan 0.000 0.445 119 D N -0.296 120.215 120.400 0.185 0.000 2.368 119 D HA 0.151 4.791 4.640 0.001 0.000 0.218 119 D C -0.425 176.050 176.300 0.291 0.000 1.112 119 D CA 0.267 54.405 54.000 0.231 0.000 0.834 119 D CB 0.671 41.652 40.800 0.301 0.000 0.953 119 D HN 0.326 nan 8.370 nan 0.000 0.505 120 A N 0.893 123.882 122.820 0.282 0.000 2.540 120 A HA -0.037 4.284 4.320 0.001 0.000 0.239 120 A C -0.407 177.329 177.584 0.254 0.000 1.061 120 A CA 0.043 52.245 52.037 0.276 0.000 0.758 120 A CB -0.074 19.024 19.000 0.164 0.000 0.991 120 A HN 0.176 nan 8.150 nan 0.000 0.502 121 Y N 4.008 124.308 120.300 0.001 0.000 2.504 121 Y HA 0.436 4.987 4.550 0.001 0.000 0.351 121 Y C 0.089 175.856 175.900 -0.222 0.000 0.988 121 Y CA -0.412 57.619 58.100 -0.115 0.000 1.239 121 Y CB 0.361 38.717 38.460 -0.175 0.000 1.128 121 Y HN 0.715 nan 8.280 nan 0.000 0.525 122 V N 2.660 122.329 119.914 -0.409 0.000 3.159 122 V HA 0.525 4.645 4.120 0.001 0.000 0.308 122 V C -0.791 174.892 176.094 -0.685 0.000 1.190 122 V CA -1.454 60.530 62.300 -0.526 0.000 1.037 122 V CB 1.992 33.728 31.823 -0.145 0.000 1.060 122 V HN 0.633 nan 8.190 nan 0.000 0.437 123 N N 1.227 119.488 118.700 -0.731 0.000 2.442 123 N HA 0.408 5.149 4.740 0.001 0.000 0.265 123 N C -0.673 174.764 175.510 -0.121 0.000 1.138 123 N CA -0.201 52.597 53.050 -0.419 0.000 0.956 123 N CB 0.316 38.650 38.487 -0.255 0.000 1.067 123 N HN 0.760 nan 8.380 nan 0.000 0.474 124 I N 5.365 125.932 120.570 -0.006 0.000 2.291 124 I HA 0.269 4.439 4.170 0.001 0.000 0.290 124 I C -1.983 174.210 176.117 0.126 0.000 1.050 124 I CA -2.253 59.089 61.300 0.070 0.000 1.245 124 I CB 1.251 39.332 38.000 0.136 0.000 1.405 124 I HN 0.376 nan 8.210 nan 0.000 0.478 125 P HA -0.005 nan 4.420 nan 0.000 0.258 125 P C 0.878 178.256 177.300 0.130 0.000 1.187 125 P CA 0.812 63.962 63.100 0.084 0.000 0.767 125 P CB 0.408 32.142 31.700 0.057 0.000 0.770 126 G N 2.762 111.593 108.800 0.052 0.000 2.157 126 G HA2 -0.228 3.732 3.960 0.001 0.000 0.239 126 G HA3 -0.228 3.732 3.960 0.001 0.000 0.239 126 G C 0.598 175.293 174.900 -0.342 0.000 0.982 126 G CA -0.225 44.827 45.100 -0.080 0.000 0.650 126 G HN 0.695 nan 8.290 nan 0.000 0.527 127 H N -0.594 118.456 119.070 -0.033 0.000 3.726 127 H HA 0.385 4.941 4.556 0.001 0.000 0.262 127 H C 1.434 176.758 175.328 -0.006 0.000 1.181 127 H CA 0.580 56.584 56.048 -0.073 0.000 1.143 127 H CB 1.189 30.875 29.762 -0.127 0.000 1.627 127 H HN 1.545 nan 8.280 nan 0.000 0.750 128 G N 1.172 110.046 108.800 0.123 0.000 2.828 128 G HA2 -0.292 3.669 3.960 0.001 0.000 0.463 128 G HA3 -0.292 3.669 3.960 0.001 0.000 0.463 128 G C -0.889 174.140 174.900 0.216 0.000 1.394 128 G CA -0.698 44.493 45.100 0.152 0.000 0.862 128 G HN 0.155 nan 8.290 nan 0.000 0.540 129 Y N 1.462 121.681 120.300 -0.135 0.000 2.610 129 Y HA 0.518 5.069 4.550 0.001 0.000 0.332 129 Y C 1.002 176.793 175.900 -0.182 0.000 1.201 129 Y CA 0.502 58.400 58.100 -0.336 0.000 1.465 129 Y CB 0.903 38.948 38.460 -0.692 0.000 1.283 129 Y HN 0.777 nan 8.280 nan 0.000 0.563 130 D N 0.410 120.774 120.400 -0.060 0.000 2.713 130 D HA 0.208 4.848 4.640 0.001 0.000 0.306 130 D C -1.400 175.011 176.300 0.185 0.000 1.299 130 D CA -0.877 53.235 54.000 0.186 0.000 0.823 130 D CB 1.331 42.339 40.800 0.347 0.000 1.353 130 D HN 0.318 nan 8.370 nan 0.000 0.447 131 K N 1.061 121.621 120.400 0.266 0.000 2.412 131 K HA 0.106 4.426 4.320 0.001 0.000 0.281 131 K C 0.961 177.586 176.600 0.042 0.000 1.027 131 K CA -0.180 56.199 56.287 0.153 0.000 0.989 131 K CB 0.706 33.117 32.500 -0.149 0.000 0.935 131 K HN 0.318 nan 8.250 nan 0.000 0.475 132 F N 2.900 122.855 119.950 0.008 0.000 2.147 132 F HA -0.317 4.211 4.527 0.001 0.000 0.301 132 F C 2.344 178.135 175.800 -0.015 0.000 1.084 132 F CA 2.055 60.052 58.000 -0.005 0.000 1.268 132 F CB -0.204 38.801 39.000 0.008 0.000 1.009 132 F HN 0.645 nan 8.300 nan 0.000 0.486 133 T N -1.272 113.262 114.554 -0.034 0.000 2.962 133 T HA -0.200 4.150 4.350 0.001 0.000 0.270 133 T C 1.733 176.347 174.700 -0.143 0.000 1.088 133 T CA 1.814 63.866 62.100 -0.081 0.000 1.127 133 T CB -0.612 68.271 68.868 0.025 0.000 0.883 133 T HN 0.598 nan 8.240 nan 0.000 0.493 134 H N -0.233 118.676 119.070 -0.268 0.000 2.502 134 H HA 0.236 4.793 4.556 0.001 0.000 0.283 134 H C 2.529 177.453 175.328 -0.674 0.000 1.015 134 H CA 0.307 56.041 56.048 -0.522 0.000 1.298 134 H CB 0.092 29.526 29.762 -0.547 0.000 1.411 134 H HN 0.439 nan 8.280 nan 0.000 0.556 135 A N 1.127 123.745 122.820 -0.337 0.000 1.873 135 A HA -0.290 4.031 4.320 0.001 0.000 0.218 135 A C 2.097 179.540 177.584 -0.235 0.000 1.193 135 A CA 1.974 53.842 52.037 -0.282 0.000 0.629 135 A CB -0.868 17.900 19.000 -0.387 0.000 0.826 135 A HN 0.533 nan 8.150 nan 0.000 0.447 136 H N -0.114 118.777 119.070 -0.298 0.000 2.491 136 H HA 0.051 4.608 4.556 0.001 0.000 0.290 136 H C 2.189 177.407 175.328 -0.184 0.000 1.050 136 H CA 1.387 57.321 56.048 -0.191 0.000 1.309 136 H CB -0.136 29.535 29.762 -0.151 0.000 1.392 136 H HN 0.435 nan 8.280 nan 0.000 0.554 137 A N 0.349 123.070 122.820 -0.166 0.000 1.872 137 A HA -0.155 4.166 4.320 0.001 0.000 0.214 137 A C 1.877 179.323 177.584 -0.230 0.000 1.187 137 A CA 1.088 52.984 52.037 -0.235 0.000 0.614 137 A CB -0.883 17.883 19.000 -0.390 0.000 0.826 137 A HN 0.395 nan 8.150 nan 0.000 0.442 138 Y N -0.631 119.555 120.300 -0.190 0.000 2.516 138 Y HA 0.241 4.791 4.550 0.001 0.000 0.291 138 Y C 2.085 177.860 175.900 -0.208 0.000 1.131 138 Y CA 0.370 58.309 58.100 -0.267 0.000 1.281 138 Y CB -0.283 37.800 38.460 -0.629 0.000 1.013 138 Y HN 0.346 nan 8.280 nan 0.000 0.554 139 G N -2.085 106.666 108.800 -0.081 0.000 4.247 139 G HA2 0.429 4.390 3.960 0.001 0.000 0.231 139 G HA3 0.429 4.390 3.960 0.001 0.000 0.231 139 G C 0.699 175.492 174.900 -0.178 0.000 1.079 139 G CA 0.219 45.270 45.100 -0.083 0.000 0.850 139 G HN 0.577 nan 8.290 nan 0.000 0.435 140 G N -0.154 108.423 108.800 -0.372 0.000 2.645 140 G HA2 -0.165 3.796 3.960 0.001 0.000 0.246 140 G HA3 -0.165 3.796 3.960 0.001 0.000 0.246 140 G C 1.139 175.805 174.900 -0.391 0.000 1.322 140 G CA 0.132 44.853 45.100 -0.632 0.000 0.898 140 G HN 0.853 nan 8.290 nan 0.000 0.573 141 V N 0.530 120.315 119.914 -0.214 0.000 2.332 141 V HA -0.183 3.938 4.120 0.001 0.000 0.248 141 V C 2.608 178.708 176.094 0.010 0.000 1.055 141 V CA 3.312 65.619 62.300 0.011 0.000 1.038 141 V CB -0.909 30.956 31.823 0.070 0.000 0.651 141 V HN 0.737 nan 8.190 nan 0.000 0.450 142 D N -0.328 120.061 120.400 -0.018 0.000 2.144 142 D HA -0.143 4.498 4.640 0.001 0.000 0.200 142 D C 1.855 178.154 176.300 -0.001 0.000 0.978 142 D CA 0.754 54.755 54.000 0.003 0.000 0.833 142 D CB -0.271 40.531 40.800 0.003 0.000 0.961 142 D HN 0.311 nan 8.370 nan 0.000 0.470 143 L N 0.580 121.787 121.223 -0.028 0.000 2.056 143 L HA -0.082 4.258 4.340 0.001 0.000 0.207 143 L C 1.961 178.813 176.870 -0.030 0.000 1.078 143 L CA 1.757 56.583 54.840 -0.022 0.000 0.749 143 L CB -0.975 41.058 42.059 -0.043 0.000 0.901 143 L HN -0.003 nan 8.230 nan 0.000 0.433 144 T N -1.335 113.194 114.554 -0.043 0.000 2.746 144 T HA -0.145 4.206 4.350 0.001 0.000 0.267 144 T C 2.021 176.760 174.700 0.064 0.000 1.039 144 T CA 1.502 63.581 62.100 -0.036 0.000 1.142 144 T CB -0.384 68.495 68.868 0.019 0.000 0.866 144 T HN 0.172 nan 8.240 nan 0.000 0.444 145 V N 1.311 121.264 119.914 0.066 0.000 2.343 145 V HA -0.198 3.922 4.120 0.001 0.000 0.247 145 V C 2.519 178.647 176.094 0.057 0.000 1.051 145 V CA 1.647 63.991 62.300 0.073 0.000 1.036 145 V CB -0.476 31.380 31.823 0.055 0.000 0.654 145 V HN 0.430 nan 8.190 nan 0.000 0.451 146 K N -0.375 120.048 120.400 0.039 0.000 2.032 146 K HA -0.185 4.135 4.320 0.001 0.000 0.209 146 K C 2.226 178.851 176.600 0.043 0.000 1.048 146 K CA 2.081 58.387 56.287 0.032 0.000 0.927 146 K CB -0.469 32.047 32.500 0.027 0.000 0.712 146 K HN 0.503 nan 8.250 nan 0.000 0.441 147 T N 0.722 115.307 114.554 0.053 0.000 2.684 147 T HA -0.135 4.216 4.350 0.001 0.000 0.267 147 T C 1.950 176.732 174.700 0.137 0.000 1.036 147 T CA 1.457 63.604 62.100 0.079 0.000 1.148 147 T CB -0.257 68.639 68.868 0.047 0.000 0.863 147 T HN -0.048 nan 8.240 nan 0.000 0.436 148 V N 1.827 121.855 119.914 0.190 0.000 2.295 148 V HA -0.179 3.941 4.120 0.001 0.000 0.246 148 V C 2.577 178.704 176.094 0.056 0.000 1.049 148 V CA 1.682 64.069 62.300 0.146 0.000 1.024 148 V CB -0.635 31.280 31.823 0.154 0.000 0.648 148 V HN 0.560 nan 8.190 nan 0.000 0.447 149 E N -0.144 120.081 120.200 0.042 0.000 2.110 149 E HA -0.160 4.190 4.350 0.001 0.000 0.193 149 E C 1.388 177.991 176.600 0.004 0.000 0.988 149 E CA 0.483 56.890 56.400 0.011 0.000 0.804 149 E CB -0.034 29.668 29.700 0.003 0.000 0.745 149 E HN 0.632 nan 8.360 nan 0.000 0.458 153 D N 2.264 122.653 120.400 -0.020 0.000 2.708 153 D HA -0.179 4.462 4.640 0.001 0.000 0.236 153 D C -0.459 175.829 176.300 -0.019 0.000 1.146 153 D CA 1.199 55.189 54.000 -0.018 0.000 0.662 153 D CB -0.645 40.145 40.800 -0.017 0.000 1.059 153 D HN 0.463 nan 8.370 nan 0.000 0.428 154 I N -4.062 116.494 120.570 -0.022 0.000 3.042 154 I HA 0.754 4.925 4.170 0.001 0.000 0.310 154 I C -2.615 173.479 176.117 -0.039 0.000 1.117 154 I CA -2.463 58.820 61.300 -0.029 0.000 1.003 154 I CB 1.488 39.470 38.000 -0.030 0.000 1.228 154 I HN -0.267 nan 8.210 nan 0.000 0.443 155 P HA 0.168 nan 4.420 nan 0.000 0.275 155 P C -0.773 176.468 177.300 -0.098 0.000 1.227 155 P CA -0.126 62.916 63.100 -0.097 0.000 0.781 155 P CB 1.262 32.870 31.700 -0.153 0.000 0.906 156 V N 4.182 124.040 119.914 -0.092 0.000 2.294 156 V HA 0.083 4.203 4.120 0.001 0.000 0.272 156 V C 1.013 177.021 176.094 -0.144 0.000 1.027 156 V CA 0.011 62.271 62.300 -0.066 0.000 0.823 156 V CB 0.715 32.537 31.823 -0.002 0.000 1.030 156 V HN 0.493 nan 8.190 nan 0.000 0.457 157 D N 2.973 123.224 120.400 -0.248 0.000 2.162 157 D HA -0.008 4.632 4.640 0.001 0.000 0.203 157 D C -0.094 175.848 176.300 -0.596 0.000 0.967 157 D CA 1.713 55.367 54.000 -0.576 0.000 0.840 157 D CB 0.290 40.573 40.800 -0.862 0.000 0.972 157 D HN 0.505 nan 8.370 nan 0.000 0.482 158 Y N -1.027 119.340 120.300 0.111 0.000 2.553 158 Y HA 0.498 5.048 4.550 0.001 0.000 0.347 158 Y C -0.275 175.699 175.900 0.124 0.000 1.019 158 Y CA -1.302 56.871 58.100 0.122 0.000 1.032 158 Y CB 2.175 40.739 38.460 0.173 0.000 1.284 158 Y HN -0.360 nan 8.280 nan 0.000 0.466 159 V N 3.154 123.237 119.914 0.282 0.000 2.760 159 V HA 0.863 4.983 4.120 0.001 0.000 0.309 159 V C -1.903 174.294 176.094 0.171 0.000 1.077 159 V CA -0.737 61.684 62.300 0.202 0.000 0.910 159 V CB 1.958 33.873 31.823 0.154 0.000 1.008 159 V HN 0.722 nan 8.190 nan 0.000 0.424 160 V N 5.629 125.640 119.914 0.162 0.000 2.531 160 V HA 0.720 4.840 4.120 0.001 0.000 0.301 160 V C -0.701 175.471 176.094 0.130 0.000 1.034 160 V CA -0.157 62.223 62.300 0.133 0.000 0.865 160 V CB 1.631 33.534 31.823 0.132 0.000 0.995 160 V HN 1.104 nan 8.190 nan 0.000 0.424 161 E N 4.341 124.611 120.200 0.115 0.000 2.207 161 E HA 0.807 5.157 4.350 0.001 0.000 0.270 161 E C -0.834 175.826 176.600 0.101 0.000 0.927 161 E CA -0.337 56.127 56.400 0.105 0.000 0.799 161 E CB 2.041 31.811 29.700 0.117 0.000 1.172 161 E HN 1.120 nan 8.360 nan 0.000 0.404 162 S N 2.862 118.620 115.700 0.097 0.000 2.537 162 S HA 0.303 4.774 4.470 0.001 0.000 0.271 162 S C -0.758 173.898 174.600 0.094 0.000 1.148 162 S CA -1.148 57.123 58.200 0.117 0.000 0.868 162 S CB 0.744 64.050 63.200 0.177 0.000 1.115 162 S HN 0.679 nan 8.310 nan 0.000 0.461 163 N N 0.564 119.315 118.700 0.085 0.000 2.445 163 N HA 0.272 5.012 4.740 0.001 0.000 0.264 163 N C -0.225 175.436 175.510 0.252 0.000 1.227 163 N CA -0.739 52.334 53.050 0.038 0.000 0.963 163 N CB 0.252 38.748 38.487 0.015 0.000 1.188 163 N HN 0.428 nan 8.380 nan 0.000 0.491 164 F N 0.154 120.118 119.950 0.023 0.000 2.699 164 F HA -0.006 4.521 4.527 0.001 0.000 0.298 164 F C 2.249 178.132 175.800 0.139 0.000 1.154 164 F CA 0.204 58.218 58.000 0.023 0.000 1.457 164 F CB -1.183 37.745 39.000 -0.118 0.000 1.106 164 F HN 0.526 nan 8.300 nan 0.000 0.585 165 T N 0.063 114.786 114.554 0.282 0.000 2.668 165 T HA -0.127 4.223 4.350 0.001 0.000 0.262 165 T C 2.413 177.238 174.700 0.209 0.000 1.045 165 T CA 1.466 63.689 62.100 0.206 0.000 1.152 165 T CB -0.596 68.350 68.868 0.129 0.000 0.864 165 T HN 0.227 nan 8.240 nan 0.000 0.419 166 A N 1.416 124.352 122.820 0.193 0.000 1.948 166 A HA -0.121 4.199 4.320 0.001 0.000 0.220 166 A C 2.030 179.719 177.584 0.174 0.000 1.177 166 A CA 1.826 53.956 52.037 0.155 0.000 0.636 166 A CB -1.136 17.950 19.000 0.144 0.000 0.815 166 A HN 0.521 nan 8.150 nan 0.000 0.449 167 F N 0.876 120.884 119.950 0.098 0.000 2.120 167 F HA -0.217 4.310 4.527 0.001 0.000 0.300 167 F C 2.112 177.924 175.800 0.019 0.000 1.095 167 F CA 2.346 60.379 58.000 0.054 0.000 1.249 167 F CB -0.332 38.687 39.000 0.032 0.000 0.995 167 F HN 0.446 nan 8.300 nan 0.000 0.480 168 E N -0.271 120.096 120.200 0.277 0.000 2.107 168 E HA -0.202 4.149 4.350 0.001 0.000 0.191 168 E C 1.703 178.293 176.600 -0.018 0.000 0.982 168 E CA 1.384 57.862 56.400 0.132 0.000 0.809 168 E CB -0.197 29.637 29.700 0.222 0.000 0.756 168 E HN 0.416 nan 8.360 nan 0.000 0.459 169 D N 0.029 120.437 120.400 0.012 0.000 2.097 169 D HA -0.141 4.500 4.640 0.001 0.000 0.195 169 D C 2.039 178.304 176.300 -0.059 0.000 0.989 169 D CA 1.101 55.096 54.000 -0.009 0.000 0.827 169 D CB -0.209 40.604 40.800 0.021 0.000 0.966 169 D HN 0.073 nan 8.370 nan 0.000 0.456 170 V N 0.522 120.379 119.914 -0.096 0.000 2.252 170 V HA -0.255 3.865 4.120 0.001 0.000 0.249 170 V C 2.617 178.600 176.094 -0.184 0.000 1.056 170 V CA 1.257 63.477 62.300 -0.134 0.000 1.022 170 V CB -0.681 31.043 31.823 -0.166 0.000 0.641 170 V HN 0.071 nan 8.190 nan 0.000 0.445 171 V N 2.001 121.741 119.914 -0.290 0.000 2.233 171 V HA -0.301 3.820 4.120 0.001 0.000 0.247 171 V C 2.036 178.046 176.094 -0.140 0.000 1.050 171 V CA 2.676 64.819 62.300 -0.262 0.000 1.010 171 V CB -1.010 30.610 31.823 -0.337 0.000 0.637 171 V HN 0.904 nan 8.190 nan 0.000 0.444 172 N N -0.727 117.913 118.700 -0.099 0.000 2.398 172 N HA -0.072 4.668 4.740 0.001 0.000 0.188 172 N C 1.257 176.739 175.510 -0.047 0.000 1.122 172 N CA 0.210 53.225 53.050 -0.059 0.000 0.866 172 N CB -0.013 38.453 38.487 -0.036 0.000 0.970 172 N HN 0.437 nan 8.380 nan 0.000 0.462 173 E N 1.300 121.469 120.200 -0.053 0.000 2.204 173 E HA -0.033 4.318 4.350 0.001 0.000 0.194 173 E C 1.651 178.225 176.600 -0.043 0.000 0.989 173 E CA 0.591 56.968 56.400 -0.038 0.000 0.824 173 E CB 0.024 29.705 29.700 -0.033 0.000 0.756 173 E HN 0.524 nan 8.360 nan 0.000 0.477 174 L N 0.156 121.342 121.223 -0.062 0.000 2.591 174 L HA 0.072 4.413 4.340 0.001 0.000 0.228 174 L C -0.244 176.595 176.870 -0.053 0.000 1.133 174 L CA -0.018 54.785 54.840 -0.061 0.000 0.880 174 L CB -0.462 41.547 42.059 -0.083 0.000 1.033 174 L HN 0.064 nan 8.230 nan 0.000 0.450 175 N N 0.326 118.998 118.700 -0.047 0.000 2.783 175 N HA -0.127 4.613 4.740 0.001 0.000 0.247 175 N C 0.300 175.784 175.510 -0.043 0.000 1.089 175 N CA 0.517 53.544 53.050 -0.038 0.000 0.690 175 N CB -0.975 37.494 38.487 -0.030 0.000 0.991 175 N HN 0.580 nan 8.380 nan 0.000 0.552 176 G N -2.038 106.728 108.800 -0.056 0.000 2.730 176 G HA2 0.056 4.016 3.960 0.001 0.000 0.686 176 G HA3 0.056 4.016 3.960 0.001 0.000 0.686 176 G C -0.370 174.489 174.900 -0.069 0.000 1.343 176 G CA -0.529 44.535 45.100 -0.059 0.000 0.826 176 G HN 1.189 nan 8.290 nan 0.000 0.582 177 V N -2.071 117.800 119.914 -0.073 0.000 2.628 177 V HA 0.814 4.934 4.120 0.001 0.000 0.306 177 V C 0.574 176.628 176.094 -0.067 0.000 1.045 177 V CA -1.320 60.935 62.300 -0.074 0.000 0.905 177 V CB 1.886 33.658 31.823 -0.086 0.000 0.997 177 V HN 0.954 nan 8.190 nan 0.000 0.436 178 K N 2.327 122.689 120.400 -0.064 0.000 2.416 178 K HA 0.550 4.870 4.320 0.001 0.000 0.283 178 K C -1.225 175.326 176.600 -0.082 0.000 1.037 178 K CA -0.041 56.208 56.287 -0.064 0.000 0.995 178 K CB 1.043 33.507 32.500 -0.060 0.000 0.938 178 K HN 0.698 nan 8.250 nan 0.000 0.475 179 V N 3.426 123.282 119.914 -0.097 0.000 2.668 179 V HA 0.112 4.233 4.120 0.001 0.000 0.304 179 V C -0.659 175.367 176.094 -0.112 0.000 1.071 179 V CA -0.883 61.328 62.300 -0.148 0.000 0.894 179 V CB 2.341 33.982 31.823 -0.305 0.000 1.008 179 V HN 0.770 nan 8.190 nan 0.000 0.425 180 T N 4.402 118.905 114.554 -0.085 0.000 2.782 180 T HA 0.324 4.674 4.350 0.001 0.000 0.298 180 T C 0.046 174.730 174.700 -0.026 0.000 0.944 180 T CA -0.131 61.944 62.100 -0.042 0.000 1.001 180 T CB 0.666 69.516 68.868 -0.031 0.000 0.932 180 T HN 0.349 nan 8.240 nan 0.000 0.524 181 V N 4.719 124.630 119.914 -0.005 0.000 2.572 181 V HA 0.154 4.275 4.120 0.001 0.000 0.291 181 V C 1.050 177.176 176.094 0.054 0.000 1.039 181 V CA 0.279 62.596 62.300 0.028 0.000 1.055 181 V CB 1.103 32.944 31.823 0.029 0.000 0.969 181 V HN 0.836 nan 8.190 nan 0.000 0.482 182 K N 1.966 122.407 120.400 0.068 0.000 2.464 182 K HA 0.196 4.516 4.320 0.001 0.000 0.206 182 K C 0.454 177.081 176.600 0.045 0.000 1.186 182 K CA 0.113 56.430 56.287 0.050 0.000 0.990 182 K CB 1.054 33.580 32.500 0.043 0.000 1.003 182 K HN 0.543 nan 8.250 nan 0.000 0.562 183 S N 1.052 116.785 115.700 0.056 0.000 2.552 183 S HA 0.148 4.618 4.470 0.001 0.000 0.314 183 S C 0.097 174.718 174.600 0.034 0.000 1.099 183 S CA -0.728 57.495 58.200 0.040 0.000 1.070 183 S CB 1.016 64.238 63.200 0.036 0.000 0.998 183 S HN 0.059 nan 8.310 nan 0.000 0.474 184 D N 4.018 124.431 120.400 0.022 0.000 2.144 184 D HA -0.100 4.540 4.640 0.001 0.000 0.199 184 D C 1.538 177.845 176.300 0.011 0.000 0.984 184 D CA 1.153 55.162 54.000 0.015 0.000 0.834 184 D CB 0.154 40.959 40.800 0.009 0.000 0.955 184 D HN 0.609 nan 8.370 nan 0.000 0.465 185 K N 0.552 120.956 120.400 0.007 0.000 2.020 185 K HA -0.142 4.179 4.320 0.001 0.000 0.212 185 K C 2.235 178.835 176.600 -0.001 0.000 1.050 185 K CA 0.877 57.163 56.287 -0.001 0.000 0.929 185 K CB -0.176 32.321 32.500 -0.006 0.000 0.714 185 K HN -0.036 nan 8.250 nan 0.000 0.443 186 V N 1.641 121.560 119.914 0.008 0.000 2.343 186 V HA -0.252 3.868 4.120 0.001 0.000 0.247 186 V C 2.165 178.277 176.094 0.030 0.000 1.051 186 V CA 1.626 63.934 62.300 0.012 0.000 1.036 186 V CB -0.341 31.506 31.823 0.040 0.000 0.654 186 V HN 0.313 nan 8.190 nan 0.000 0.451 187 I N -0.393 120.199 120.570 0.038 0.000 2.151 187 I HA -0.296 3.875 4.170 0.001 0.000 0.243 187 I C 2.737 178.863 176.117 0.014 0.000 1.080 187 I CA 1.421 62.740 61.300 0.030 0.000 1.339 187 I CB -0.440 37.571 38.000 0.019 0.000 1.039 187 I HN 0.354 nan 8.210 nan 0.000 0.409 188 Q N 0.086 119.890 119.800 0.007 0.000 2.079 188 Q HA -0.249 4.091 4.340 0.001 0.000 0.200 188 Q C 2.126 178.124 176.000 -0.004 0.000 0.974 188 Q CA 1.516 57.319 55.803 -0.000 0.000 0.840 188 Q CB -0.482 28.254 28.738 -0.003 0.000 0.898 188 Q HN 0.424 nan 8.270 nan 0.000 0.430 189 Q N 0.667 120.463 119.800 -0.008 0.000 2.084 189 Q HA -0.037 4.304 4.340 0.001 0.000 0.202 189 Q C 2.036 178.029 176.000 -0.012 0.000 0.978 189 Q CA 1.199 56.993 55.803 -0.016 0.000 0.844 189 Q CB -0.363 28.358 28.738 -0.029 0.000 0.898 189 Q HN 0.413 nan 8.270 nan 0.000 0.426 190 I N 0.119 120.687 120.570 -0.003 0.000 2.208 190 I HA -0.305 3.865 4.170 0.001 0.000 0.245 190 I C 2.247 178.367 176.117 0.006 0.000 1.097 190 I CA 1.371 62.675 61.300 0.007 0.000 1.363 190 I CB -0.266 37.754 38.000 0.033 0.000 1.051 190 I HN 0.175 nan 8.210 nan 0.000 0.413 191 K N 1.337 121.740 120.400 0.004 0.000 2.074 191 K HA -0.205 4.115 4.320 0.001 0.000 0.209 191 K C 2.000 178.599 176.600 -0.001 0.000 1.048 191 K CA 1.605 57.892 56.287 0.001 0.000 0.926 191 K CB 0.042 32.541 32.500 -0.001 0.000 0.713 191 K HN 0.212 nan 8.250 nan 0.000 0.444 192 K N -0.194 120.204 120.400 -0.004 0.000 2.137 192 K HA -0.050 4.270 4.320 0.001 0.000 0.202 192 K C 1.642 178.239 176.600 -0.006 0.000 1.052 192 K CA 1.128 57.411 56.287 -0.006 0.000 0.961 192 K CB -0.030 32.465 32.500 -0.009 0.000 0.741 192 K HN 0.158 nan 8.250 nan 0.000 0.452 193 D N 0.862 121.258 120.400 -0.007 0.000 2.123 193 D HA -0.127 4.513 4.640 0.001 0.000 0.196 193 D C 1.775 178.074 176.300 -0.002 0.000 0.992 193 D CA 1.760 55.755 54.000 -0.008 0.000 0.833 193 D CB -0.160 40.634 40.800 -0.011 0.000 0.954 193 D HN 0.340 nan 8.370 nan 0.000 0.455 194 T N -2.408 112.147 114.554 0.002 0.000 3.105 194 T HA 0.113 4.463 4.350 0.001 0.000 0.253 194 T C 0.548 175.250 174.700 0.004 0.000 1.047 194 T CA -0.384 61.719 62.100 0.006 0.000 0.944 194 T CB 0.076 68.950 68.868 0.010 0.000 1.016 194 T HN 0.003 nan 8.240 nan 0.000 0.544 195 K N 1.229 121.630 120.400 0.001 0.000 3.071 195 K HA -0.219 4.101 4.320 0.001 0.000 0.262 195 K C 1.146 177.747 176.600 0.001 0.000 0.977 195 K CA 0.509 56.796 56.287 0.000 0.000 0.721 195 K CB -2.232 30.268 32.500 0.001 0.000 1.293 195 K HN 0.988 nan 8.250 nan 0.000 0.475 196 G N -0.016 108.784 108.800 0.000 0.000 2.162 196 G HA2 -0.378 3.582 3.960 0.001 0.000 0.260 196 G HA3 -0.378 3.582 3.960 0.001 0.000 0.260 196 G C 0.853 175.752 174.900 -0.000 0.000 0.976 196 G CA 0.864 45.964 45.100 -0.001 0.000 0.655 196 G HN 0.482 nan 8.290 nan 0.000 0.533 197 K N -0.797 119.605 120.400 0.003 0.000 2.167 197 K HA 0.244 4.564 4.320 0.001 0.000 0.203 197 K C 0.811 177.414 176.600 0.004 0.000 1.052 197 K CA 1.102 57.392 56.287 0.005 0.000 0.956 197 K CB 0.485 32.990 32.500 0.009 0.000 0.735 197 K HN 0.308 nan 8.250 nan 0.000 0.451 198 V N 2.171 122.088 119.914 0.006 0.000 2.357 198 V HA 0.201 4.322 4.120 0.001 0.000 0.284 198 V C -0.903 175.191 176.094 0.001 0.000 1.018 198 V CA -0.740 61.564 62.300 0.007 0.000 0.841 198 V CB 1.642 33.477 31.823 0.020 0.000 0.991 198 V HN -0.072 nan 8.190 nan 0.000 0.437 199 V N 7.711 127.617 119.914 -0.012 0.000 2.398 199 V HA 0.517 4.638 4.120 0.001 0.000 0.282 199 V C -0.228 175.840 176.094 -0.044 0.000 1.014 199 V CA -0.275 62.013 62.300 -0.020 0.000 0.838 199 V CB 1.207 33.017 31.823 -0.022 0.000 1.018 199 V HN 0.738 nan 8.190 nan 0.000 0.432 200 L N 5.602 126.803 121.223 -0.037 0.000 2.476 200 L HA 0.506 4.846 4.340 0.001 0.000 0.255 200 L C 0.199 177.006 176.870 -0.105 0.000 1.218 200 L CA -0.224 54.571 54.840 -0.075 0.000 0.819 200 L CB 0.663 42.705 42.059 -0.028 0.000 1.119 200 L HN 0.638 nan 8.230 nan 0.000 0.485 201 Q N -0.037 119.649 119.800 -0.191 0.000 2.458 201 Q HA 0.467 4.807 4.340 0.001 0.000 0.282 201 Q C -1.240 174.720 176.000 -0.067 0.000 1.106 201 Q CA -1.053 54.653 55.803 -0.162 0.000 0.814 201 Q CB 1.976 30.556 28.738 -0.263 0.000 1.425 201 Q HN 0.291 nan 8.270 nan 0.000 0.437 202 K N 0.471 120.887 120.400 0.025 0.000 2.276 202 K HA 0.471 4.791 4.320 0.001 0.000 0.259 202 K C 0.257 176.987 176.600 0.217 0.000 1.001 202 K CA 0.972 57.313 56.287 0.090 0.000 0.927 202 K CB 0.335 32.870 32.500 0.059 0.000 0.969 202 K HN 0.831 nan 8.250 nan 0.000 0.490 203 G N 0.556 109.440 108.800 0.140 0.000 2.685 203 G HA2 -0.208 3.752 3.960 0.001 0.000 0.387 203 G HA3 -0.208 3.752 3.960 0.001 0.000 0.387 203 G C -0.775 174.117 174.900 -0.012 0.000 1.324 203 G CA -0.903 44.230 45.100 0.054 0.000 0.878 203 G HN 0.473 nan 8.290 nan 0.000 0.527 204 T N 2.548 116.953 114.554 -0.248 0.000 2.723 204 T HA 0.593 4.943 4.350 0.001 0.000 0.297 204 T C 0.060 174.429 174.700 -0.552 0.000 0.925 204 T CA 0.147 62.087 62.100 -0.267 0.000 1.030 204 T CB 0.105 68.860 68.868 -0.188 0.000 0.905 204 T HN 0.564 nan 8.240 nan 0.000 0.502 205 H N 1.033 120.065 119.070 -0.064 0.000 2.894 205 H HA 0.383 4.939 4.556 0.001 0.000 0.368 205 H C -0.319 174.967 175.328 -0.070 0.000 1.181 205 H CA -0.816 55.197 56.048 -0.060 0.000 1.146 205 H CB 1.841 31.569 29.762 -0.057 0.000 1.839 205 H HN 0.342 nan 8.280 nan 0.000 0.557 206 T N 3.267 117.862 114.554 0.068 0.000 2.738 206 T HA 0.304 4.654 4.350 0.001 0.000 0.298 206 T C 0.686 175.388 174.700 0.004 0.000 0.962 206 T CA -0.636 61.468 62.100 0.008 0.000 0.972 206 T CB -0.089 68.774 68.868 -0.008 0.000 0.928 206 T HN 0.139 nan 8.240 nan 0.000 0.474 207 L N 3.829 125.038 121.223 -0.025 0.000 2.375 207 L HA 0.440 4.781 4.340 0.001 0.000 0.271 207 L C 0.683 177.536 176.870 -0.028 0.000 1.107 207 L CA -1.069 53.752 54.840 -0.031 0.000 0.806 207 L CB 0.558 42.586 42.059 -0.053 0.000 1.146 207 L HN 0.641 nan 8.230 nan 0.000 0.447 208 D N 1.090 121.480 120.400 -0.016 0.000 2.432 208 D HA 0.185 4.826 4.640 0.001 0.000 0.258 208 D C 1.151 177.454 176.300 0.005 0.000 1.146 208 D CA -0.348 53.644 54.000 -0.014 0.000 1.015 208 D CB 0.956 41.752 40.800 -0.006 0.000 1.107 208 D HN 0.538 nan 8.370 nan 0.000 0.529 209 G N -0.633 108.168 108.800 0.003 0.000 2.440 209 G HA2 -0.366 3.594 3.960 0.001 0.000 0.218 209 G HA3 -0.366 3.594 3.960 0.001 0.000 0.218 209 G C 1.161 176.134 174.900 0.122 0.000 1.154 209 G CA 1.061 46.186 45.100 0.042 0.000 0.767 209 G HN 0.757 nan 8.290 nan 0.000 0.552 210 E N 0.555 120.802 120.200 0.080 0.000 2.085 210 E HA -0.191 4.160 4.350 0.001 0.000 0.194 210 E C 2.248 178.894 176.600 0.076 0.000 0.994 210 E CA 1.480 57.926 56.400 0.077 0.000 0.801 210 E CB -0.177 29.551 29.700 0.048 0.000 0.743 210 E HN 0.655 nan 8.360 nan 0.000 0.453 211 E N 0.216 120.453 120.200 0.062 0.000 2.046 211 E HA -0.113 4.238 4.350 0.001 0.000 0.190 211 E C 2.167 178.824 176.600 0.096 0.000 0.982 211 E CA 0.719 57.152 56.400 0.055 0.000 0.800 211 E CB -0.164 29.546 29.700 0.017 0.000 0.756 211 E HN 0.363 nan 8.360 nan 0.000 0.449 212 A N 1.681 124.569 122.820 0.112 0.000 1.908 212 A HA -0.202 4.118 4.320 0.001 0.000 0.218 212 A C 2.192 179.934 177.584 0.263 0.000 1.181 212 A CA 1.155 53.310 52.037 0.198 0.000 0.627 212 A CB -0.619 18.494 19.000 0.188 0.000 0.818 212 A HN 0.188 nan 8.150 nan 0.000 0.445 213 L N -0.195 121.177 121.223 0.247 0.000 1.989 213 L HA -0.141 4.199 4.340 0.001 0.000 0.211 213 L C 2.789 179.618 176.870 -0.069 0.000 1.071 213 L CA 2.342 57.178 54.840 -0.007 0.000 0.749 213 L CB -1.152 40.943 42.059 0.060 0.000 0.890 213 L HN 0.385 nan 8.230 nan 0.000 0.431 214 A N -1.779 121.058 122.820 0.028 0.000 1.902 214 A HA -0.308 4.012 4.320 0.001 0.000 0.217 214 A C 2.322 179.926 177.584 0.034 0.000 1.181 214 A CA 1.810 53.861 52.037 0.023 0.000 0.623 214 A CB -1.218 17.808 19.000 0.045 0.000 0.818 214 A HN 0.608 nan 8.150 nan 0.000 0.443 215 Y N 0.167 120.441 120.300 -0.043 0.000 2.165 215 Y HA -0.163 4.387 4.550 0.001 0.000 0.286 215 Y C 2.253 178.107 175.900 -0.077 0.000 1.155 215 Y CA 1.981 60.056 58.100 -0.041 0.000 1.164 215 Y CB -0.182 38.269 38.460 -0.014 0.000 0.978 215 Y HN 0.074 nan 8.280 nan 0.000 0.513 216 V N 0.194 120.058 119.914 -0.083 0.000 3.306 216 V HA -0.113 4.007 4.120 0.001 0.000 0.264 216 V C 1.744 177.683 176.094 -0.259 0.000 1.149 216 V CA 1.491 63.652 62.300 -0.233 0.000 1.143 216 V CB -0.334 31.269 31.823 -0.367 0.000 0.767 216 V HN 0.355 nan 8.190 nan 0.000 0.476 217 R N -1.256 119.131 120.500 -0.189 0.000 2.225 217 R HA 0.126 4.466 4.340 0.001 0.000 0.194 217 R C 1.241 177.487 176.300 -0.090 0.000 0.957 217 R CA 0.126 56.167 56.100 -0.098 0.000 1.042 217 R CB -0.032 30.246 30.300 -0.037 0.000 1.004 217 R HN 0.304 nan 8.270 nan 0.000 0.509 218 T N 1.582 116.063 114.554 -0.122 0.000 2.946 218 T HA 0.045 4.396 4.350 0.001 0.000 0.312 218 T C -0.277 174.351 174.700 -0.119 0.000 1.066 218 T CA 0.500 62.533 62.100 -0.112 0.000 1.138 218 T CB 0.293 69.083 68.868 -0.129 0.000 1.014 218 T HN 0.265 nan 8.240 nan 0.000 0.544 219 R N 2.808 123.254 120.500 -0.090 0.000 2.563 219 R HA 0.407 4.747 4.340 0.001 0.000 0.262 219 R C -0.889 175.365 176.300 -0.077 0.000 1.128 219 R CA -0.785 55.262 56.100 -0.089 0.000 0.969 219 R CB 0.750 31.003 30.300 -0.079 0.000 1.251 219 R HN 0.564 nan 8.270 nan 0.000 0.442 224 D N 0.830 121.115 120.400 -0.192 0.000 2.898 224 D HA 0.669 5.310 4.640 0.001 0.000 0.266 224 D C -0.402 175.815 176.300 -0.138 0.000 1.173 224 D CA -0.804 53.110 54.000 -0.143 0.000 1.078 224 D CB 0.396 41.109 40.800 -0.145 0.000 1.326 224 D HN 0.298 nan 8.370 nan 0.000 0.622 225 L N -0.311 120.808 121.223 -0.173 0.000 2.362 225 L HA 0.612 4.953 4.340 0.001 0.000 0.271 225 L C -0.279 176.511 176.870 -0.133 0.000 1.002 225 L CA -0.797 53.954 54.840 -0.148 0.000 0.818 225 L CB 2.262 44.232 42.059 -0.148 0.000 1.298 225 L HN 0.606 nan 8.230 nan 0.000 0.420 226 L N 0.675 121.831 121.223 -0.112 0.000 4.483 226 L HA 0.095 4.435 4.340 0.001 0.000 0.473 226 L C 1.826 178.627 176.870 -0.114 0.000 0.848 226 L CA 0.238 55.020 54.840 -0.097 0.000 1.991 226 L CB -0.056 41.949 42.059 -0.090 0.000 2.326 226 L HN 0.637 nan 8.230 nan 0.000 0.589 227 R N 0.389 120.816 120.500 -0.123 0.000 2.091 227 R HA -0.105 4.235 4.340 0.001 0.000 0.238 227 R C 1.816 178.052 176.300 -0.106 0.000 1.136 227 R CA 2.016 58.036 56.100 -0.133 0.000 0.959 227 R CB -0.360 29.874 30.300 -0.109 0.000 0.856 227 R HN 0.507 nan 8.270 nan 0.000 0.437 228 G N -0.126 108.623 108.800 -0.085 0.000 2.422 228 G HA2 -0.283 3.678 3.960 0.001 0.000 0.218 228 G HA3 -0.283 3.678 3.960 0.001 0.000 0.218 228 G C 1.218 176.087 174.900 -0.053 0.000 1.146 228 G CA 0.421 45.483 45.100 -0.064 0.000 0.769 228 G HN 0.384 nan 8.290 nan 0.000 0.547 229 Q N -0.351 119.413 119.800 -0.059 0.000 2.124 229 Q HA -0.026 4.315 4.340 0.001 0.000 0.202 229 Q C 2.806 178.796 176.000 -0.017 0.000 0.977 229 Q CA 0.962 56.743 55.803 -0.037 0.000 0.850 229 Q CB -0.072 28.643 28.738 -0.038 0.000 0.901 229 Q HN 0.396 nan 8.270 nan 0.000 0.429 230 R N 0.118 120.582 120.500 -0.059 0.000 2.115 230 R HA -0.051 4.289 4.340 0.001 0.000 0.230 230 R C 0.873 177.193 176.300 0.032 0.000 1.111 230 R CA 0.606 56.680 56.100 -0.043 0.000 0.976 230 R CB 0.066 30.167 30.300 -0.331 0.000 0.870 230 R HN 0.333 nan 8.270 nan 0.000 0.445 234 V N 1.973 121.956 119.914 0.115 0.000 2.453 234 V HA -0.132 3.988 4.120 0.001 0.000 0.247 234 V C 2.430 178.565 176.094 0.068 0.000 1.048 234 V CA 1.722 64.084 62.300 0.103 0.000 1.049 234 V CB -0.300 31.642 31.823 0.198 0.000 0.672 234 V HN 0.306 nan 8.190 nan 0.000 0.457 235 L N 0.801 122.072 121.223 0.080 0.000 2.056 235 L HA -0.142 4.198 4.340 0.001 0.000 0.207 235 L C 2.686 179.572 176.870 0.027 0.000 1.078 235 L CA 2.312 57.189 54.840 0.062 0.000 0.749 235 L CB -0.440 41.665 42.059 0.077 0.000 0.901 235 L HN 0.497 nan 8.230 nan 0.000 0.433 236 S N -0.746 114.967 115.700 0.022 0.000 2.402 236 S HA -0.082 4.388 4.470 0.001 0.000 0.229 236 S C 2.109 176.701 174.600 -0.014 0.000 1.021 236 S CA 0.684 58.887 58.200 0.005 0.000 0.974 236 S CB -0.868 62.333 63.200 0.002 0.000 0.800 236 S HN 0.470 nan 8.310 nan 0.000 0.484 237 A N 2.261 125.073 122.820 -0.013 0.000 1.902 237 A HA 0.075 4.395 4.320 0.001 0.000 0.217 237 A C 2.182 179.735 177.584 -0.053 0.000 1.181 237 A CA 1.371 53.388 52.037 -0.033 0.000 0.623 237 A CB -0.846 18.133 19.000 -0.035 0.000 0.818 237 A HN 0.547 nan 8.150 nan 0.000 0.443 238 I N 0.154 120.690 120.570 -0.056 0.000 2.163 238 I HA -0.266 3.905 4.170 0.001 0.000 0.243 238 I C 2.186 178.247 176.117 -0.094 0.000 1.085 238 I CA 1.014 62.261 61.300 -0.088 0.000 1.347 238 I CB -0.394 37.548 38.000 -0.097 0.000 1.044 238 I HN 0.255 nan 8.210 nan 0.000 0.408 239 I N 0.642 121.166 120.570 -0.077 0.000 2.163 239 I HA -0.305 3.866 4.170 0.001 0.000 0.243 239 I C 2.241 178.304 176.117 -0.090 0.000 1.085 239 I CA 1.751 62.995 61.300 -0.094 0.000 1.347 239 I CB -1.472 36.497 38.000 -0.052 0.000 1.044 239 I HN 0.268 nan 8.210 nan 0.000 0.408 240 D N 0.918 121.279 120.400 -0.066 0.000 2.092 240 D HA -0.223 4.417 4.640 0.001 0.000 0.193 240 D C 2.148 178.409 176.300 -0.066 0.000 0.994 240 D CA 1.438 55.401 54.000 -0.060 0.000 0.828 240 D CB -0.157 40.614 40.800 -0.049 0.000 0.963 240 D HN 0.137 nan 8.370 nan 0.000 0.450 241 K N 0.787 121.145 120.400 -0.071 0.000 2.211 241 K HA -0.069 4.251 4.320 0.001 0.000 0.203 241 K C 1.873 178.428 176.600 -0.076 0.000 1.050 241 K CA 1.268 57.513 56.287 -0.070 0.000 0.945 241 K CB -0.321 32.135 32.500 -0.073 0.000 0.732 241 K HN 0.092 nan 8.250 nan 0.000 0.451 242 S N 0.338 115.979 115.700 -0.098 0.000 2.436 242 S HA -0.105 4.365 4.470 0.001 0.000 0.228 242 S C 1.810 176.352 174.600 -0.098 0.000 1.014 242 S CA 0.856 58.987 58.200 -0.115 0.000 0.950 242 S CB -0.370 62.719 63.200 -0.186 0.000 0.784 242 S HN 0.496 nan 8.310 nan 0.000 0.504 243 K N 1.854 122.201 120.400 -0.088 0.000 2.296 243 K HA 0.024 4.345 4.320 0.001 0.000 0.200 243 K C 1.102 177.675 176.600 -0.044 0.000 1.048 243 K CA 1.184 57.432 56.287 -0.066 0.000 0.966 243 K CB -0.441 32.020 32.500 -0.065 0.000 0.754 243 K HN 0.445 nan 8.250 nan 0.000 0.466 244 S N 1.785 117.459 115.700 -0.044 0.000 3.697 244 S HA 0.326 4.796 4.470 0.001 0.000 0.207 244 S C -0.179 174.405 174.600 -0.028 0.000 1.459 244 S CA -0.704 57.477 58.200 -0.033 0.000 1.122 244 S CB -0.531 62.649 63.200 -0.034 0.000 1.311 244 S HN 0.360 nan 8.310 nan 0.000 0.487 260 Q N 0.204 120.034 119.800 0.050 0.000 2.252 260 Q HA 0.224 4.564 4.340 0.001 0.000 0.195 260 Q C 1.610 177.641 176.000 0.051 0.000 0.974 260 Q CA 1.040 56.870 55.803 0.045 0.000 0.846 260 Q CB -0.274 28.489 28.738 0.042 0.000 0.943 260 Q HN 0.185 nan 8.270 nan 0.000 0.516 261 N N -0.283 118.453 118.700 0.060 0.000 2.370 261 N HA 0.074 4.814 4.740 0.001 0.000 0.198 261 N C -0.993 174.562 175.510 0.075 0.000 1.156 261 N CA -0.102 52.988 53.050 0.066 0.000 0.839 261 N CB 0.216 38.747 38.487 0.074 0.000 0.989 261 N HN 0.034 nan 8.380 nan 0.000 0.468 262 L N 1.475 122.742 121.223 0.073 0.000 2.313 262 L HA 0.293 4.634 4.340 0.001 0.000 0.282 262 L C 0.290 177.197 176.870 0.061 0.000 1.092 262 L CA 0.220 55.106 54.840 0.078 0.000 0.831 262 L CB 0.954 43.062 42.059 0.081 0.000 1.159 262 L HN 0.069 nan 8.230 nan 0.000 0.442 266 L N 1.632 122.666 121.223 -0.315 0.000 2.370 266 L HA 0.569 4.909 4.340 0.001 0.000 0.266 266 L C 0.225 176.820 176.870 -0.459 0.000 1.002 266 L CA -0.606 54.032 54.840 -0.337 0.000 0.818 266 L CB 2.180 44.038 42.059 -0.334 0.000 1.325 266 L HN 0.307 nan 8.230 nan 0.000 0.418 267 S N 2.471 118.023 115.700 -0.245 0.000 2.601 267 S HA 0.261 4.731 4.470 0.001 0.000 0.271 267 S C 1.120 175.641 174.600 -0.132 0.000 1.305 267 S CA -0.629 57.518 58.200 -0.087 0.000 1.022 267 S CB 1.299 64.541 63.200 0.070 0.000 0.940 267 S HN 0.685 nan 8.310 nan 0.000 0.525 268 L N 1.759 122.925 121.223 -0.095 0.000 2.042 268 L HA -0.137 4.203 4.340 0.001 0.000 0.210 268 L C 2.858 179.619 176.870 -0.181 0.000 1.076 268 L CA 1.696 56.456 54.840 -0.133 0.000 0.749 268 L CB -0.437 41.574 42.059 -0.080 0.000 0.893 268 L HN 0.902 nan 8.230 nan 0.000 0.432 269 K N -0.071 120.255 120.400 -0.123 0.000 2.032 269 K HA -0.236 4.085 4.320 0.001 0.000 0.209 269 K C 1.673 178.169 176.600 -0.175 0.000 1.048 269 K CA 2.040 58.249 56.287 -0.129 0.000 0.927 269 K CB -0.044 32.411 32.500 -0.075 0.000 0.712 269 K HN 0.281 nan 8.250 nan 0.000 0.441 270 D N 0.266 120.566 120.400 -0.167 0.000 2.097 270 D HA -0.139 4.501 4.640 0.001 0.000 0.195 270 D C 1.826 177.947 176.300 -0.299 0.000 0.989 270 D CA 1.370 55.247 54.000 -0.205 0.000 0.827 270 D CB -0.391 40.300 40.800 -0.182 0.000 0.966 270 D HN 0.343 nan 8.370 nan 0.000 0.456 271 A N 1.247 123.863 122.820 -0.341 0.000 1.884 271 A HA -0.229 4.091 4.320 0.001 0.000 0.219 271 A C 2.418 179.558 177.584 -0.741 0.000 1.197 271 A CA 1.407 53.182 52.037 -0.437 0.000 0.637 271 A CB -1.003 17.778 19.000 -0.364 0.000 0.827 271 A HN 0.250 nan 8.150 nan 0.000 0.450 272 I N -0.454 119.669 120.570 -0.746 0.000 2.248 272 I HA -0.275 3.895 4.170 0.001 0.000 0.248 272 I C 2.575 178.430 176.117 -0.437 0.000 1.107 272 I CA 1.277 62.096 61.300 -0.801 0.000 1.373 272 I CB -0.633 37.120 38.000 -0.411 0.000 1.055 272 I HN 0.456 nan 8.210 nan 0.000 0.418 273 G N 0.381 109.011 108.800 -0.284 0.000 2.443 273 G HA2 -0.154 3.806 3.960 0.001 0.000 0.219 273 G HA3 -0.154 3.806 3.960 0.001 0.000 0.219 273 G C 1.426 176.279 174.900 -0.078 0.000 1.131 273 G CA 0.165 45.177 45.100 -0.147 0.000 0.775 273 G HN 0.173 nan 8.290 nan 0.000 0.547 274 L N -0.008 121.154 121.223 -0.102 0.000 2.492 274 L HA 0.322 4.662 4.340 0.001 0.000 0.223 274 L C 2.200 179.247 176.870 0.295 0.000 1.132 274 L CA 0.054 54.924 54.840 0.050 0.000 0.850 274 L CB -0.778 41.266 42.059 -0.024 0.000 0.966 274 L HN 0.064 nan 8.230 nan 0.000 0.454 275 F N 0.891 120.851 119.950 0.016 0.000 2.051 275 F HA -0.081 4.446 4.527 0.001 0.000 0.296 275 F C 0.062 175.884 175.800 0.038 0.000 1.122 275 F CA 0.730 58.741 58.000 0.019 0.000 1.201 275 F CB -2.441 36.559 39.000 -0.000 0.000 0.978 275 F HN 0.139 nan 8.300 nan 0.000 0.472 276 P HA -0.270 nan 4.420 nan 0.000 0.217 276 P C 1.919 179.309 177.300 0.150 0.000 1.158 276 P CA 1.711 64.906 63.100 0.157 0.000 0.887 276 P CB -0.402 31.378 31.700 0.133 0.000 0.792 277 F N -0.167 119.819 119.950 0.060 0.000 2.084 277 F HA -0.125 4.403 4.527 0.001 0.000 0.296 277 F C 2.140 177.959 175.800 0.033 0.000 1.111 277 F CA 1.382 59.412 58.000 0.051 0.000 1.224 277 F CB -0.924 38.116 39.000 0.066 0.000 0.991 277 F HN -0.262 nan 8.300 nan 0.000 0.471 278 I N -0.433 120.142 120.570 0.009 0.000 2.530 278 I HA -0.270 3.901 4.170 0.001 0.000 0.257 278 I C 1.892 177.920 176.117 -0.149 0.000 1.179 278 I CA 1.660 62.866 61.300 -0.158 0.000 1.440 278 I CB -0.450 37.541 38.000 -0.014 0.000 1.087 278 I HN 0.227 nan 8.210 nan 0.000 0.440 279 T N -0.912 113.582 114.554 -0.100 0.000 3.122 279 T HA 0.087 4.438 4.350 0.001 0.000 0.250 279 T C 0.684 175.332 174.700 -0.086 0.000 1.067 279 T CA 0.511 62.559 62.100 -0.087 0.000 0.966 279 T CB -0.091 68.743 68.868 -0.058 0.000 1.002 279 T HN 0.373 nan 8.240 nan 0.000 0.542 280 S N 0.900 116.521 115.700 -0.132 0.000 2.598 280 S HA 0.428 4.898 4.470 0.001 0.000 0.209 280 S C -0.338 174.164 174.600 -0.163 0.000 1.029 280 S CA -0.744 57.391 58.200 -0.109 0.000 1.172 280 S CB -0.568 62.595 63.200 -0.062 0.000 1.427 280 S HN 0.236 nan 8.310 nan 0.000 0.418 281 L N 1.930 123.047 121.223 -0.177 0.000 2.397 281 L HA 0.412 4.752 4.340 0.001 0.000 0.271 281 L C 1.464 178.281 176.870 -0.087 0.000 1.148 281 L CA -0.468 54.270 54.840 -0.170 0.000 0.825 281 L CB 0.674 42.656 42.059 -0.128 0.000 1.117 281 L HN 0.372 nan 8.230 nan 0.000 0.456 282 K N 0.982 121.344 120.400 -0.063 0.000 2.432 282 K HA 0.031 4.352 4.320 0.001 0.000 0.196 282 K C -0.037 176.548 176.600 -0.025 0.000 1.038 282 K CA 0.392 56.660 56.287 -0.032 0.000 0.986 282 K CB 0.091 32.584 32.500 -0.012 0.000 0.782 282 K HN 0.744 nan 8.250 nan 0.000 0.485 283 S N -0.825 114.858 115.700 -0.030 0.000 2.608 283 S HA 0.295 4.765 4.470 0.001 0.000 0.285 283 S C -0.796 173.787 174.600 -0.027 0.000 1.108 283 S CA -1.275 56.911 58.200 -0.024 0.000 0.858 283 S CB 0.984 64.174 63.200 -0.016 0.000 1.077 283 S HN -0.024 nan 8.310 nan 0.000 0.450 284 V N -0.919 118.978 119.914 -0.028 0.000 2.715 284 V HA 0.996 5.116 4.120 0.001 0.000 0.310 284 V C -0.817 175.256 176.094 -0.036 0.000 1.054 284 V CA -0.443 61.835 62.300 -0.036 0.000 0.928 284 V CB 1.748 33.552 31.823 -0.031 0.000 1.007 284 V HN 0.988 nan 8.190 nan 0.000 0.437 285 E N 1.669 121.840 120.200 -0.049 0.000 2.331 285 E HA 0.545 4.895 4.350 0.001 0.000 0.275 285 E C -1.225 175.344 176.600 -0.051 0.000 0.895 285 E CA -0.454 55.920 56.400 -0.042 0.000 0.753 285 E CB 2.457 32.135 29.700 -0.037 0.000 1.216 285 E HN 0.810 nan 8.360 nan 0.000 0.434 286 S N 2.160 117.837 115.700 -0.039 0.000 2.525 286 S HA 0.659 5.130 4.470 0.001 0.000 0.290 286 S C 0.372 174.950 174.600 -0.037 0.000 1.152 286 S CA -0.697 57.479 58.200 -0.040 0.000 1.072 286 S CB 0.595 63.777 63.200 -0.029 0.000 1.027 286 S HN 0.390 nan 8.310 nan 0.000 0.500 287 I N 0.257 120.802 120.570 -0.042 0.000 2.957 287 I HA 0.661 4.831 4.170 0.001 0.000 0.310 287 I C -0.825 175.274 176.117 -0.030 0.000 1.063 287 I CA -0.918 60.362 61.300 -0.033 0.000 1.033 287 I CB 1.905 39.883 38.000 -0.036 0.000 1.230 287 I HN 0.449 nan 8.210 nan 0.000 0.447 288 Q N 2.816 122.606 119.800 -0.016 0.000 2.305 288 Q HA 0.523 4.863 4.340 0.001 0.000 0.271 288 Q C -1.922 174.087 176.000 0.014 0.000 1.046 288 Q CA -0.738 55.062 55.803 -0.005 0.000 0.798 288 Q CB 3.004 31.744 28.738 0.004 0.000 1.286 288 Q HN 0.703 nan 8.270 nan 0.000 0.435 289 L N 3.683 124.922 121.223 0.027 0.000 2.283 289 L HA 0.321 4.662 4.340 0.001 0.000 0.287 289 L C 0.672 177.639 176.870 0.163 0.000 1.073 289 L CA -0.280 54.599 54.840 0.065 0.000 0.822 289 L CB 0.848 42.940 42.059 0.055 0.000 1.186 289 L HN 0.683 nan 8.230 nan 0.000 0.436 290 T N 0.112 114.746 114.554 0.133 0.000 2.816 290 T HA 0.845 5.196 4.350 0.001 0.000 0.282 290 T C 0.332 175.096 174.700 0.106 0.000 0.993 290 T CA -0.074 62.144 62.100 0.195 0.000 0.994 290 T CB 2.121 71.060 68.868 0.118 0.000 1.025 290 T HN 0.775 nan 8.240 nan 0.000 0.529 291 G N -0.135 108.700 108.800 0.057 0.000 2.335 291 G HA2 0.503 4.464 3.960 0.001 0.000 0.291 291 G HA3 0.503 4.464 3.960 0.001 0.000 0.291 291 G C -2.001 172.691 174.900 -0.346 0.000 1.261 291 G CA -0.527 44.260 45.100 -0.523 0.000 0.871 291 G HN 1.291 nan 8.290 nan 0.000 0.491 292 Y N -1.127 118.816 120.300 -0.594 0.000 2.597 292 Y HA 0.711 5.261 4.550 0.001 0.000 0.340 292 Y C -1.151 174.717 175.900 -0.052 0.000 1.097 292 Y CA -1.708 56.317 58.100 -0.125 0.000 1.037 292 Y CB 0.804 39.237 38.460 -0.044 0.000 1.305 292 Y HN 0.384 nan 8.280 nan 0.000 0.463 293 D N 1.629 122.264 120.400 0.391 0.000 2.425 293 D HA 0.067 4.708 4.640 0.001 0.000 0.247 293 D C -1.376 175.111 176.300 0.311 0.000 1.147 293 D CA 0.803 55.004 54.000 0.335 0.000 0.879 293 D CB 0.541 41.610 40.800 0.448 0.000 1.179 293 D HN 0.640 nan 8.370 nan 0.000 0.456 294 Y N 1.350 121.617 120.300 -0.056 0.000 2.363 294 Y HA 0.246 4.796 4.550 0.001 0.000 0.325 294 Y C -0.656 175.214 175.900 -0.051 0.000 0.984 294 Y CA -0.704 57.377 58.100 -0.030 0.000 1.248 294 Y CB 1.013 39.372 38.460 -0.169 0.000 1.116 294 Y HN 0.268 nan 8.280 nan 0.000 0.470 295 E N 8.087 128.109 120.200 -0.297 0.000 3.588 295 E HA 0.173 4.524 4.350 0.001 0.000 0.213 295 E C -1.871 174.530 176.600 -0.332 0.000 1.168 295 E CA -1.688 54.550 56.400 -0.269 0.000 1.254 295 E CB 0.662 30.336 29.700 -0.044 0.000 1.302 295 E HN 0.572 nan 8.360 nan 0.000 0.429 296 P HA -0.211 nan 4.420 nan 0.000 0.215 296 P C 0.465 177.671 177.300 -0.156 0.000 1.163 296 P CA 1.281 64.156 63.100 -0.376 0.000 0.894 296 P CB 0.331 31.809 31.700 -0.370 0.000 0.791 297 A N -1.536 121.213 122.820 -0.120 0.000 3.308 297 A HA 0.572 4.892 4.320 0.001 0.000 0.275 297 A C 1.014 178.569 177.584 -0.050 0.000 0.950 297 A CA 0.165 52.169 52.037 -0.055 0.000 0.987 297 A CB -0.274 18.716 19.000 -0.016 0.000 1.146 297 A HN 0.269 nan 8.150 nan 0.000 0.488 298 G N -0.626 108.138 108.800 -0.060 0.000 2.186 298 G HA2 -0.213 3.747 3.960 0.001 0.000 0.266 298 G HA3 -0.213 3.747 3.960 0.001 0.000 0.266 298 G C 0.258 175.120 174.900 -0.063 0.000 0.982 298 G CA 0.593 45.667 45.100 -0.043 0.000 0.670 298 G HN 1.382 nan 8.290 nan 0.000 0.533 299 V N 0.234 120.076 119.914 -0.121 0.000 2.350 299 V HA 0.506 4.627 4.120 0.001 0.000 0.276 299 V C 0.112 175.949 176.094 -0.429 0.000 1.028 299 V CA -1.254 60.905 62.300 -0.235 0.000 0.860 299 V CB 1.204 32.886 31.823 -0.235 0.000 0.990 299 V HN 0.314 nan 8.190 nan 0.000 0.453 300 Y N 6.355 126.376 120.300 -0.466 0.000 2.365 300 Y HA 0.574 5.125 4.550 0.001 0.000 0.340 300 Y C -0.954 174.651 175.900 -0.492 0.000 1.016 300 Y CA -0.366 57.513 58.100 -0.367 0.000 1.196 300 Y CB 0.435 38.797 38.460 -0.163 0.000 1.167 300 Y HN 0.595 nan 8.280 nan 0.000 0.509 301 Y N 5.808 125.666 120.300 -0.736 0.000 2.536 301 Y HA 0.370 4.920 4.550 0.001 0.000 0.347 301 Y C -1.258 174.251 175.900 -0.652 0.000 1.000 301 Y CA -1.612 56.168 58.100 -0.534 0.000 1.051 301 Y CB 1.179 39.465 38.460 -0.290 0.000 1.259 301 Y HN 0.557 nan 8.280 nan 0.000 0.468 302 F N 3.014 122.800 119.950 -0.274 0.000 2.334 302 F HA 0.496 5.023 4.527 0.001 0.000 0.367 302 F C -0.213 175.503 175.800 -0.141 0.000 1.115 302 F CA -1.394 56.484 58.000 -0.203 0.000 1.116 302 F CB 0.339 39.308 39.000 -0.051 0.000 1.230 302 F HN 0.276 nan 8.300 nan 0.000 0.484 303 K N 6.049 126.047 120.400 -0.670 0.000 2.383 303 K HA 0.317 4.637 4.320 0.001 0.000 0.286 303 K C -0.772 175.246 176.600 -0.970 0.000 1.051 303 K CA 0.015 55.840 56.287 -0.769 0.000 0.974 303 K CB 0.249 32.093 32.500 -1.093 0.000 0.968 303 K HN 0.683 nan 8.250 nan 0.000 0.475 304 L N 4.002 124.897 121.223 -0.547 0.000 2.410 304 L HA 0.132 4.472 4.340 0.001 0.000 0.273 304 L C 0.876 177.559 176.870 -0.312 0.000 1.152 304 L CA -0.413 54.182 54.840 -0.408 0.000 0.855 304 L CB 0.422 42.365 42.059 -0.194 0.000 1.129 304 L HN 0.661 nan 8.230 nan 0.000 0.463 305 N N 3.024 121.589 118.700 -0.224 0.000 2.429 305 N HA -0.074 4.666 4.740 0.001 0.000 0.271 305 N C 0.698 176.177 175.510 -0.053 0.000 1.272 305 N CA 0.036 53.041 53.050 -0.075 0.000 0.921 305 N CB 1.067 39.546 38.487 -0.014 0.000 1.128 305 N HN 0.589 nan 8.380 nan 0.000 0.481 306 Q N 2.716 122.495 119.800 -0.035 0.000 2.167 306 Q HA -0.126 4.214 4.340 0.001 0.000 0.202 306 Q C 1.240 177.229 176.000 -0.017 0.000 0.970 306 Q CA 1.323 57.107 55.803 -0.030 0.000 0.855 306 Q CB 0.035 28.761 28.738 -0.021 0.000 0.911 306 Q HN 0.647 nan 8.270 nan 0.000 0.438 307 Q N 0.535 120.332 119.800 -0.006 0.000 2.079 307 Q HA -0.118 4.222 4.340 0.001 0.000 0.200 307 Q C 1.889 177.887 176.000 -0.004 0.000 0.974 307 Q CA 1.309 57.110 55.803 -0.003 0.000 0.840 307 Q CB -0.098 28.643 28.738 0.004 0.000 0.898 307 Q HN 0.025 nan 8.270 nan 0.000 0.430 308 K N 0.154 120.552 120.400 -0.003 0.000 2.097 308 K HA -0.113 4.207 4.320 0.001 0.000 0.206 308 K C 1.692 178.285 176.600 -0.011 0.000 1.049 308 K CA 0.798 57.084 56.287 -0.002 0.000 0.933 308 K CB -0.642 31.863 32.500 0.008 0.000 0.717 308 K HN 0.223 nan 8.250 nan 0.000 0.442 309 L N 0.828 122.039 121.223 -0.021 0.000 2.012 309 L HA -0.172 4.168 4.340 0.001 0.000 0.210 309 L C 2.055 178.910 176.870 -0.024 0.000 1.073 309 L CA 1.845 56.667 54.840 -0.029 0.000 0.748 309 L CB -0.733 41.301 42.059 -0.043 0.000 0.891 309 L HN 0.237 nan 8.230 nan 0.000 0.431 310 Q N -0.282 119.506 119.800 -0.020 0.000 2.084 310 Q HA -0.254 4.086 4.340 0.001 0.000 0.202 310 Q C 2.170 178.162 176.000 -0.013 0.000 0.978 310 Q CA 1.844 57.637 55.803 -0.016 0.000 0.844 310 Q CB -0.289 28.442 28.738 -0.012 0.000 0.898 310 Q HN 0.729 nan 8.270 nan 0.000 0.426 311 E N -0.077 120.116 120.200 -0.011 0.000 2.038 311 E HA -0.158 4.192 4.350 0.001 0.000 0.195 311 E C 2.011 178.604 176.600 -0.013 0.000 1.000 311 E CA 1.547 57.942 56.400 -0.009 0.000 0.803 311 E CB 0.106 29.803 29.700 -0.006 0.000 0.750 311 E HN 0.101 nan 8.360 nan 0.000 0.448 312 V N 1.545 121.450 119.914 -0.016 0.000 2.282 312 V HA -0.314 3.806 4.120 0.001 0.000 0.249 312 V C 2.389 178.468 176.094 -0.025 0.000 1.057 312 V CA 2.329 64.616 62.300 -0.022 0.000 1.032 312 V CB -0.555 31.252 31.823 -0.026 0.000 0.645 312 V HN 0.291 nan 8.190 nan 0.000 0.447 313 K N -0.098 120.287 120.400 -0.024 0.000 2.044 313 K HA -0.266 4.055 4.320 0.001 0.000 0.210 313 K C 2.324 178.913 176.600 -0.018 0.000 1.049 313 K CA 1.807 58.080 56.287 -0.023 0.000 0.927 313 K CB -0.277 32.210 32.500 -0.021 0.000 0.713 313 K HN 0.361 nan 8.250 nan 0.000 0.443 314 K N 1.318 121.709 120.400 -0.014 0.000 2.097 314 K HA -0.199 4.122 4.320 0.001 0.000 0.205 314 K C 2.089 178.684 176.600 -0.009 0.000 1.050 314 K CA 1.391 57.672 56.287 -0.009 0.000 0.938 314 K CB 0.083 32.579 32.500 -0.007 0.000 0.718 314 K HN 0.162 nan 8.250 nan 0.000 0.442 315 E N 0.127 120.319 120.200 -0.012 0.000 2.072 315 E HA -0.179 4.171 4.350 0.001 0.000 0.191 315 E C 1.905 178.494 176.600 -0.017 0.000 0.985 315 E CA 0.666 57.058 56.400 -0.013 0.000 0.801 315 E CB 0.132 29.822 29.700 -0.017 0.000 0.750 315 E HN 0.110 nan 8.360 nan 0.000 0.452 316 L N 1.166 122.375 121.223 -0.023 0.000 2.056 316 L HA -0.172 4.169 4.340 0.001 0.000 0.207 316 L C 2.333 179.193 176.870 -0.017 0.000 1.078 316 L CA 1.693 56.516 54.840 -0.029 0.000 0.749 316 L CB -0.866 41.171 42.059 -0.036 0.000 0.901 316 L HN 0.186 nan 8.230 nan 0.000 0.433 317 Q N -1.054 118.740 119.800 -0.011 0.000 2.119 317 Q HA -0.199 4.141 4.340 0.001 0.000 0.201 317 Q C 1.978 177.981 176.000 0.006 0.000 0.972 317 Q CA 1.543 57.344 55.803 -0.003 0.000 0.847 317 Q CB -0.190 28.546 28.738 -0.003 0.000 0.903 317 Q HN 0.540 nan 8.270 nan 0.000 0.433 318 N N 0.705 119.408 118.700 0.005 0.000 2.007 318 N HA -0.199 4.542 4.740 0.001 0.000 0.197 318 N C 1.289 176.811 175.510 0.019 0.000 1.050 318 N CA 1.682 54.739 53.050 0.012 0.000 0.856 318 N CB -0.202 38.290 38.487 0.008 0.000 1.050 318 N HN 0.120 nan 8.380 nan 0.000 0.423 319 D N -0.316 120.091 120.400 0.012 0.000 2.154 319 D HA -0.145 4.495 4.640 0.001 0.000 0.190 319 D C 1.577 177.900 176.300 0.040 0.000 1.003 319 D CA 0.877 54.889 54.000 0.020 0.000 0.849 319 D CB -0.231 40.565 40.800 -0.007 0.000 0.942 319 D HN 0.082 nan 8.370 nan 0.000 0.446 320 L N -0.509 120.733 121.223 0.032 0.000 2.362 320 L HA 0.109 4.450 4.340 0.001 0.000 0.219 320 L C 1.734 178.644 176.870 0.066 0.000 1.134 320 L CA 1.427 56.300 54.840 0.056 0.000 0.807 320 L CB -1.395 40.683 42.059 0.030 0.000 0.927 320 L HN 0.307 nan 8.230 nan 0.000 0.447 321 G N 0.210 109.039 108.800 0.048 0.000 2.246 321 G HA2 -0.202 3.758 3.960 0.001 0.000 0.273 321 G HA3 -0.202 3.758 3.960 0.001 0.000 0.273 321 G C 0.344 175.269 174.900 0.042 0.000 1.055 321 G CA 0.502 45.630 45.100 0.046 0.000 0.851 321 G HN 0.421 nan 8.290 nan 0.000 0.500 322 V N -3.629 116.303 119.914 0.031 0.000 3.193 322 V HA 0.932 5.052 4.120 0.001 0.000 0.320 322 V C 1.048 177.151 176.094 0.015 0.000 1.112 322 V CA -0.999 61.315 62.300 0.024 0.000 1.026 322 V CB 1.792 33.624 31.823 0.015 0.000 1.128 322 V HN 1.429 nan 8.190 nan 0.000 0.452 323 L N 0.000 121.230 121.223 0.012 0.000 2.949 323 L HA 0.000 4.340 4.340 0.001 0.000 0.249 323 L CA 0.000 54.845 54.840 0.009 0.000 0.813 323 L CB 0.000 42.062 42.059 0.005 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502