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 1xri_1_B DATA FIRST_RESID 52 DATA SEQUENCE HLIPPLNFSX VDNGIFRSGF PDSANFSFLQ TLGLRSIIYL CPEPYPESNL DATA SEQUENCE QFLKSNGIRL FQFGIEGNKE PFVNIPDHKI RXALKVLLDE KNHPVLIHCK DATA SEQUENCE RGKHRTGCLV GCLRKLQKWC LTSIFDEYQR FAAAKARVSD QRFXEIFDVS DATA SEQUENCE S 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 52 H HA 0.000 nan 4.556 nan 0.000 0.296 52 H C 0.000 175.326 175.328 -0.003 0.000 0.993 52 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 52 H CB 0.000 29.752 29.762 -0.016 0.000 1.292 53 L N 2.964 124.280 121.223 0.156 0.000 2.360 53 L HA 0.551 4.893 4.340 0.004 0.000 0.271 53 L C 0.350 177.203 176.870 -0.029 0.000 1.057 53 L CA -0.644 54.256 54.840 0.099 0.000 0.803 53 L CB 1.126 43.304 42.059 0.199 0.000 1.207 53 L HN 0.422 nan 8.230 nan 0.000 0.445 54 I N 2.585 123.090 120.570 -0.108 0.000 2.641 54 I HA 0.266 4.439 4.170 0.004 0.000 0.275 54 I C -2.359 173.482 176.117 -0.460 0.000 1.129 54 I CA -1.722 59.430 61.300 -0.246 0.000 1.094 54 I CB 1.387 39.288 38.000 -0.164 0.000 1.232 54 I HN 0.277 nan 8.210 nan 0.000 0.503 55 P HA 0.001 nan 4.420 nan 0.000 0.266 55 P C -2.208 174.784 177.300 -0.513 0.000 1.186 55 P CA -0.453 61.806 63.100 -1.402 0.000 0.767 55 P CB -0.222 30.556 31.700 -1.538 0.000 0.820 56 P HA -0.012 nan 4.420 nan 0.000 0.271 56 P C -0.262 177.035 177.300 -0.005 0.000 1.244 56 P CA -0.288 62.758 63.100 -0.090 0.000 0.793 56 P CB 0.428 32.128 31.700 -0.000 0.000 0.984 57 L N 2.111 123.336 121.223 0.003 0.000 2.601 57 L HA -0.033 4.309 4.340 0.004 0.000 0.277 57 L C 0.876 177.796 176.870 0.082 0.000 1.219 57 L CA 0.853 55.712 54.840 0.032 0.000 0.915 57 L CB -1.444 40.634 42.059 0.032 0.000 1.160 57 L HN 0.417 nan 8.230 nan 0.000 0.494 58 N N 3.152 121.912 118.700 0.101 0.000 2.725 58 N HA -0.324 4.419 4.740 0.004 0.000 0.249 58 N C -0.184 175.424 175.510 0.164 0.000 1.103 58 N CA 1.070 54.215 53.050 0.159 0.000 0.707 58 N CB -1.394 37.171 38.487 0.129 0.000 1.043 58 N HN 0.573 nan 8.380 nan 0.000 0.553 59 F N 1.018 120.991 119.950 0.039 0.000 2.545 59 F HA 0.356 4.885 4.527 0.003 0.000 0.348 59 F C 0.951 176.840 175.800 0.149 0.000 1.163 59 F CA 0.791 58.823 58.000 0.053 0.000 1.331 59 F CB 0.799 39.786 39.000 -0.023 0.000 1.138 59 F HN 0.076 nan 8.300 nan 0.000 0.602 63 D N -1.393 118.854 120.400 -0.256 0.000 2.677 63 D HA 0.316 4.958 4.640 0.004 0.000 0.298 63 D C 0.301 176.450 176.300 -0.253 0.000 1.250 63 D CA -0.269 53.619 54.000 -0.187 0.000 0.888 63 D CB 1.601 42.305 40.800 -0.160 0.000 1.397 63 D HN -0.074 nan 8.370 nan 0.000 0.461 64 N N -0.041 118.569 118.700 -0.149 0.000 2.161 64 N HA -0.214 4.528 4.740 0.004 0.000 0.199 64 N C 1.277 176.651 175.510 -0.227 0.000 0.990 64 N CA 2.243 55.215 53.050 -0.129 0.000 0.902 64 N CB -0.272 38.194 38.487 -0.036 0.000 1.074 64 N HN 0.535 nan 8.380 nan 0.000 0.556 65 G N -0.847 107.776 108.800 -0.294 0.000 3.453 65 G HA2 0.385 4.348 3.960 0.004 0.000 0.263 65 G HA3 0.385 4.348 3.960 0.004 0.000 0.263 65 G C 0.344 174.861 174.900 -0.638 0.000 1.060 65 G CA -0.279 44.603 45.100 -0.364 0.000 0.793 65 G HN 0.130 nan 8.290 nan 0.000 0.532 66 I N 0.584 120.719 120.570 -0.725 0.000 2.460 66 I HA 0.589 4.761 4.170 0.004 0.000 0.298 66 I C -0.920 174.754 176.117 -0.737 0.000 0.989 66 I CA -0.842 60.092 61.300 -0.610 0.000 1.173 66 I CB 1.891 39.623 38.000 -0.448 0.000 1.338 66 I HN -0.162 nan 8.210 nan 0.000 0.456 67 F N 3.649 123.531 119.950 -0.112 0.000 2.603 67 F HA 0.680 5.210 4.527 0.005 0.000 0.317 67 F C -0.128 175.585 175.800 -0.145 0.000 1.066 67 F CA -0.806 57.116 58.000 -0.130 0.000 0.941 67 F CB 1.876 40.909 39.000 0.055 0.000 1.291 67 F HN 0.378 nan 8.300 nan 0.000 0.472 68 R N 0.314 120.783 120.500 -0.051 0.000 2.740 68 R HA 0.923 5.266 4.340 0.004 0.000 0.273 68 R C -1.321 174.917 176.300 -0.102 0.000 0.998 68 R CA -0.800 55.236 56.100 -0.108 0.000 0.900 68 R CB 2.262 32.391 30.300 -0.284 0.000 1.223 68 R HN 0.844 nan 8.270 nan 0.000 0.466 69 S N 0.043 115.745 115.700 0.002 0.000 2.663 69 S HA 0.541 5.014 4.470 0.004 0.000 0.264 69 S C -0.557 174.100 174.600 0.094 0.000 1.112 69 S CA -0.565 57.674 58.200 0.065 0.000 0.823 69 S CB 0.509 63.844 63.200 0.225 0.000 1.111 69 S HN 1.006 nan 8.310 nan 0.000 0.476 70 G N -0.265 108.588 108.800 0.088 0.000 2.532 70 G HA2 0.568 4.531 3.960 0.004 0.000 0.291 70 G HA3 0.568 4.531 3.960 0.004 0.000 0.291 70 G C -0.904 174.058 174.900 0.103 0.000 1.349 70 G CA -0.931 44.248 45.100 0.131 0.000 1.038 70 G HN 0.660 nan 8.290 nan 0.000 0.518 71 F N 1.577 121.574 119.950 0.078 0.000 2.557 71 F HA 0.288 4.818 4.527 0.005 0.000 0.384 71 F C -1.485 174.206 175.800 -0.182 0.000 1.057 71 F CA -1.341 56.630 58.000 -0.049 0.000 1.169 71 F CB 0.627 39.664 39.000 0.062 0.000 1.070 71 F HN 0.053 nan 8.300 nan 0.000 0.554 72 P HA 0.226 nan 4.420 nan 0.000 0.276 72 P C -1.291 175.972 177.300 -0.061 0.000 1.252 72 P CA -0.355 62.669 63.100 -0.127 0.000 0.802 72 P CB 0.860 32.445 31.700 -0.192 0.000 1.035 73 D N -1.675 118.558 120.400 -0.278 0.000 2.652 73 D HA 0.141 4.783 4.640 0.004 0.000 0.285 73 D C 0.524 176.176 176.300 -1.079 0.000 1.173 73 D CA -0.543 53.193 54.000 -0.441 0.000 0.981 73 D CB 0.557 41.196 40.800 -0.269 0.000 1.440 73 D HN 0.108 nan 8.370 nan 0.000 0.485 74 S N 0.214 115.242 115.700 -1.120 0.000 2.390 74 S HA -0.285 4.187 4.470 0.004 0.000 0.234 74 S C 2.024 176.093 174.600 -0.884 0.000 1.063 74 S CA 2.345 59.788 58.200 -1.261 0.000 1.108 74 S CB -0.919 62.013 63.200 -0.446 0.000 0.975 74 S HN 0.734 nan 8.310 nan 0.000 0.442 75 A N 1.349 123.863 122.820 -0.510 0.000 2.186 75 A HA -0.134 4.189 4.320 0.004 0.000 0.219 75 A C 1.771 179.174 177.584 -0.302 0.000 1.159 75 A CA 1.573 53.422 52.037 -0.312 0.000 0.680 75 A CB -0.695 18.172 19.000 -0.220 0.000 0.787 75 A HN 0.718 nan 8.150 nan 0.000 0.467 76 N N -1.711 116.722 118.700 -0.445 0.000 2.388 76 N HA 0.095 4.838 4.740 0.004 0.000 0.176 76 N C 0.957 176.374 175.510 -0.154 0.000 1.062 76 N CA 0.277 53.162 53.050 -0.274 0.000 0.895 76 N CB -0.030 38.303 38.487 -0.256 0.000 1.018 76 N HN 0.328 nan 8.380 nan 0.000 0.456 77 F N 2.213 121.939 119.950 -0.373 0.000 2.043 77 F HA -0.276 4.254 4.527 0.004 0.000 0.297 77 F C 2.920 178.621 175.800 -0.166 0.000 1.118 77 F CA 1.221 58.842 58.000 -0.632 0.000 1.202 77 F CB -1.560 36.976 39.000 -0.773 0.000 0.965 77 F HN 0.046 nan 8.300 nan 0.000 0.482 78 S N 0.472 116.258 115.700 0.144 0.000 2.390 78 S HA -0.373 4.099 4.470 0.004 0.000 0.234 78 S C 2.005 176.667 174.600 0.102 0.000 1.063 78 S CA 1.765 60.044 58.200 0.131 0.000 1.108 78 S CB -1.813 61.438 63.200 0.085 0.000 0.975 78 S HN 0.349 nan 8.310 nan 0.000 0.442 79 F N 2.453 122.364 119.950 -0.065 0.000 2.084 79 F HA 0.123 4.653 4.527 0.005 0.000 0.296 79 F C 2.133 177.852 175.800 -0.135 0.000 1.111 79 F CA 1.307 59.226 58.000 -0.134 0.000 1.224 79 F CB -0.477 38.382 39.000 -0.235 0.000 0.991 79 F HN 0.161 nan 8.300 nan 0.000 0.471 80 L N 0.137 121.317 121.223 -0.073 0.000 2.189 80 L HA -0.276 4.067 4.340 0.004 0.000 0.214 80 L C 2.530 179.393 176.870 -0.012 0.000 1.097 80 L CA 1.603 56.385 54.840 -0.096 0.000 0.764 80 L CB -0.756 41.359 42.059 0.093 0.000 0.900 80 L HN 0.365 nan 8.230 nan 0.000 0.436 81 Q N -0.676 119.189 119.800 0.108 0.000 2.224 81 Q HA -0.170 4.173 4.340 0.004 0.000 0.203 81 Q C 2.005 177.957 176.000 -0.080 0.000 0.970 81 Q CA 1.726 57.586 55.803 0.094 0.000 0.865 81 Q CB 0.143 28.969 28.738 0.147 0.000 0.922 81 Q HN 0.428 nan 8.270 nan 0.000 0.445 82 T N 1.033 115.458 114.554 -0.216 0.000 2.788 82 T HA -0.099 4.253 4.350 0.004 0.000 0.268 82 T C 1.655 176.196 174.700 -0.264 0.000 1.044 82 T CA 0.920 62.862 62.100 -0.263 0.000 1.139 82 T CB -0.106 68.512 68.868 -0.417 0.000 0.867 82 T HN 0.277 nan 8.240 nan 0.000 0.454 83 L N 0.540 121.533 121.223 -0.383 0.000 2.191 83 L HA 0.076 4.418 4.340 0.004 0.000 0.212 83 L C 1.923 178.755 176.870 -0.064 0.000 1.103 83 L CA 0.799 55.466 54.840 -0.288 0.000 0.769 83 L CB -1.113 40.650 42.059 -0.495 0.000 0.908 83 L HN 0.492 nan 8.230 nan 0.000 0.438 84 G N 1.115 109.880 108.800 -0.058 0.000 2.272 84 G HA2 -0.277 3.686 3.960 0.004 0.000 0.280 84 G HA3 -0.277 3.686 3.960 0.004 0.000 0.280 84 G C 0.123 175.046 174.900 0.038 0.000 1.067 84 G CA -0.248 44.847 45.100 -0.008 0.000 0.902 84 G HN 0.245 nan 8.290 nan 0.000 0.500 85 L N -0.884 120.364 121.223 0.041 0.000 2.559 85 L HA 0.156 4.499 4.340 0.004 0.000 0.274 85 L C 1.927 178.844 176.870 0.078 0.000 1.205 85 L CA 0.156 55.054 54.840 0.098 0.000 0.907 85 L CB 0.433 42.560 42.059 0.114 0.000 1.153 85 L HN 0.364 nan 8.230 nan 0.000 0.490 86 R N 1.357 121.925 120.500 0.114 0.000 2.156 86 R HA 0.037 4.379 4.340 0.004 0.000 0.207 86 R C 0.298 176.674 176.300 0.126 0.000 1.040 86 R CA 0.801 56.960 56.100 0.099 0.000 1.013 86 R CB 0.486 30.856 30.300 0.115 0.000 0.931 86 R HN 0.870 nan 8.270 nan 0.000 0.465 87 S N -1.310 114.496 115.700 0.176 0.000 2.596 87 S HA 0.484 4.957 4.470 0.004 0.000 0.270 87 S C -0.815 173.922 174.600 0.228 0.000 1.155 87 S CA -1.017 57.327 58.200 0.239 0.000 0.827 87 S CB 1.863 65.328 63.200 0.441 0.000 1.130 87 S HN 0.040 nan 8.310 nan 0.000 0.467 88 I N 0.999 121.720 120.570 0.251 0.000 2.582 88 I HA 0.452 4.625 4.170 0.004 0.000 0.292 88 I C -1.139 175.109 176.117 0.218 0.000 1.066 88 I CA -0.908 60.523 61.300 0.217 0.000 1.053 88 I CB 1.966 40.084 38.000 0.197 0.000 1.241 88 I HN 0.631 nan 8.210 nan 0.000 0.421 89 I N 6.552 127.216 120.570 0.157 0.000 2.307 89 I HA 0.158 4.330 4.170 0.004 0.000 0.287 89 I C -0.971 175.190 176.117 0.073 0.000 1.054 89 I CA -0.572 60.798 61.300 0.118 0.000 1.218 89 I CB 0.537 38.589 38.000 0.086 0.000 1.398 89 I HN 0.419 nan 8.210 nan 0.000 0.475 90 Y N 7.386 127.586 120.300 -0.167 0.000 2.327 90 Y HA 0.390 4.942 4.550 0.004 0.000 0.336 90 Y C 0.023 175.819 175.900 -0.174 0.000 1.035 90 Y CA -0.808 57.093 58.100 -0.332 0.000 1.165 90 Y CB 1.033 39.317 38.460 -0.293 0.000 1.181 90 Y HN 0.441 nan 8.280 nan 0.000 0.494 91 L N 5.885 126.905 121.223 -0.339 0.000 3.017 91 L HA 0.316 4.658 4.340 0.004 0.000 0.255 91 L C -0.690 175.945 176.870 -0.392 0.000 1.247 91 L CA 0.021 54.697 54.840 -0.272 0.000 1.038 91 L CB -0.203 41.799 42.059 -0.095 0.000 1.380 91 L HN 0.522 nan 8.230 nan 0.000 0.548 92 C N 0.150 118.928 119.300 -0.870 0.000 2.561 92 C HA 0.388 4.850 4.460 0.004 0.000 0.319 92 C C -0.943 173.753 174.990 -0.490 0.000 1.198 92 C CA -0.981 57.727 59.018 -0.516 0.000 1.665 92 C CB 2.299 29.931 27.740 -0.181 0.000 2.258 92 C HN 0.129 nan 8.230 nan 0.000 0.493 93 P HA -0.018 nan 4.420 nan 0.000 0.227 93 P C 0.067 177.407 177.300 0.068 0.000 1.161 93 P CA 0.980 64.051 63.100 -0.048 0.000 0.788 93 P CB 0.340 32.032 31.700 -0.013 0.000 0.822 94 E N 1.669 121.951 120.200 0.137 0.000 2.437 94 E HA 0.107 4.459 4.350 0.004 0.000 0.263 94 E C -2.155 174.662 176.600 0.361 0.000 1.030 94 E CA -1.319 55.213 56.400 0.219 0.000 0.934 94 E CB -1.075 28.762 29.700 0.228 0.000 0.943 94 E HN 0.249 nan 8.360 nan 0.000 0.444 95 P HA 0.025 nan 4.420 nan 0.000 0.275 95 P C -0.944 176.585 177.300 0.383 0.000 1.228 95 P CA -0.227 63.054 63.100 0.301 0.000 0.786 95 P CB 0.298 32.104 31.700 0.177 0.000 0.927 96 Y N 4.289 124.703 120.300 0.189 0.000 2.526 96 Y HA 0.087 4.640 4.550 0.004 0.000 0.330 96 Y C -1.363 174.613 175.900 0.128 0.000 1.156 96 Y CA -1.694 56.484 58.100 0.130 0.000 1.419 96 Y CB -0.555 37.906 38.460 0.000 0.000 1.250 96 Y HN 0.372 nan 8.280 nan 0.000 0.540 97 P HA -0.072 nan 4.420 nan 0.000 0.271 97 P C 0.252 177.600 177.300 0.080 0.000 1.238 97 P CA 0.062 63.180 63.100 0.031 0.000 0.794 97 P CB 1.011 32.680 31.700 -0.052 0.000 0.959 98 E N 1.344 121.585 120.200 0.068 0.000 2.007 98 E HA -0.195 4.157 4.350 0.004 0.000 0.194 98 E C 2.111 178.770 176.600 0.099 0.000 0.999 98 E CA 2.452 58.899 56.400 0.079 0.000 0.811 98 E CB -0.975 28.759 29.700 0.056 0.000 0.762 98 E HN 0.493 nan 8.360 nan 0.000 0.450 99 S N 0.202 115.967 115.700 0.109 0.000 2.365 99 S HA -0.264 4.209 4.470 0.004 0.000 0.225 99 S C 1.872 176.592 174.600 0.200 0.000 1.039 99 S CA 1.612 59.917 58.200 0.175 0.000 1.033 99 S CB -0.906 62.430 63.200 0.226 0.000 0.887 99 S HN 0.301 nan 8.310 nan 0.000 0.447 100 N N 1.971 120.791 118.700 0.200 0.000 2.069 100 N HA 0.036 4.779 4.740 0.004 0.000 0.191 100 N C 1.742 177.376 175.510 0.207 0.000 1.031 100 N CA 1.546 54.691 53.050 0.158 0.000 0.852 100 N CB -0.633 37.758 38.487 -0.161 0.000 1.018 100 N HN 0.351 nan 8.380 nan 0.000 0.423 101 L N 0.202 121.572 121.223 0.244 0.000 2.042 101 L HA -0.239 4.103 4.340 0.004 0.000 0.210 101 L C 2.492 179.417 176.870 0.092 0.000 1.076 101 L CA 1.162 56.130 54.840 0.213 0.000 0.749 101 L CB -0.335 41.827 42.059 0.172 0.000 0.893 101 L HN 0.218 nan 8.230 nan 0.000 0.432 102 Q N -0.194 119.647 119.800 0.068 0.000 2.030 102 Q HA -0.280 4.062 4.340 0.004 0.000 0.204 102 Q C 2.029 178.012 176.000 -0.029 0.000 0.986 102 Q CA 2.055 57.870 55.803 0.021 0.000 0.843 102 Q CB -0.578 28.184 28.738 0.041 0.000 0.904 102 Q HN 0.410 nan 8.270 nan 0.000 0.420 103 F N 0.015 119.800 119.950 -0.275 0.000 2.120 103 F HA -0.221 4.309 4.527 0.004 0.000 0.300 103 F C 1.718 177.369 175.800 -0.248 0.000 1.095 103 F CA 1.440 59.177 58.000 -0.439 0.000 1.249 103 F CB -0.337 38.041 39.000 -1.037 0.000 0.995 103 F HN 0.136 nan 8.300 nan 0.000 0.480 104 L N 0.076 121.256 121.223 -0.072 0.000 1.971 104 L HA -0.317 4.025 4.340 0.004 0.000 0.215 104 L C 2.546 179.310 176.870 -0.178 0.000 1.072 104 L CA 2.119 56.895 54.840 -0.107 0.000 0.758 104 L CB -0.747 41.307 42.059 -0.008 0.000 0.889 104 L HN 0.124 nan 8.230 nan 0.000 0.433 105 K N -0.492 119.834 120.400 -0.124 0.000 2.002 105 K HA -0.140 4.182 4.320 0.004 0.000 0.209 105 K C 2.151 178.656 176.600 -0.159 0.000 1.048 105 K CA 1.726 57.943 56.287 -0.117 0.000 0.930 105 K CB -0.301 32.155 32.500 -0.074 0.000 0.714 105 K HN 0.162 nan 8.250 nan 0.000 0.438 106 S N 1.337 116.923 115.700 -0.190 0.000 2.402 106 S HA -0.123 4.349 4.470 0.004 0.000 0.233 106 S C 1.355 175.786 174.600 -0.280 0.000 1.030 106 S CA 1.250 59.323 58.200 -0.211 0.000 1.003 106 S CB -0.208 62.860 63.200 -0.219 0.000 0.813 106 S HN 0.311 nan 8.310 nan 0.000 0.477 107 N N 0.226 118.680 118.700 -0.410 0.000 2.230 107 N HA 0.149 4.891 4.740 0.004 0.000 0.202 107 N C 0.716 176.076 175.510 -0.250 0.000 1.119 107 N CA 0.483 53.286 53.050 -0.411 0.000 0.851 107 N CB 0.655 38.704 38.487 -0.730 0.000 0.990 107 N HN 0.442 nan 8.380 nan 0.000 0.497 108 G N 2.021 110.707 108.800 -0.191 0.000 2.372 108 G HA2 -0.262 3.701 3.960 0.004 0.000 0.297 108 G HA3 -0.262 3.701 3.960 0.004 0.000 0.297 108 G C -0.204 174.635 174.900 -0.102 0.000 1.005 108 G CA 0.167 45.192 45.100 -0.124 0.000 1.173 108 G HN 0.324 nan 8.290 nan 0.000 0.511 109 I N -0.161 120.345 120.570 -0.107 0.000 2.378 109 I HA 0.374 4.547 4.170 0.004 0.000 0.291 109 I C 0.786 176.873 176.117 -0.049 0.000 0.992 109 I CA -0.979 60.291 61.300 -0.051 0.000 1.154 109 I CB 1.684 39.664 38.000 -0.033 0.000 1.315 109 I HN 0.227 nan 8.210 nan 0.000 0.448 110 R N 5.593 126.081 120.500 -0.019 0.000 2.298 110 R HA 0.357 4.700 4.340 0.004 0.000 0.310 110 R C -1.080 175.173 176.300 -0.078 0.000 1.068 110 R CA -0.669 55.370 56.100 -0.103 0.000 0.957 110 R CB 0.789 31.006 30.300 -0.138 0.000 1.003 110 R HN 0.465 nan 8.270 nan 0.000 0.454 111 L N 6.190 127.289 121.223 -0.206 0.000 2.257 111 L HA 0.396 4.739 4.340 0.004 0.000 0.290 111 L C -1.566 175.150 176.870 -0.258 0.000 1.044 111 L CA 0.092 54.817 54.840 -0.192 0.000 0.810 111 L CB 0.614 42.476 42.059 -0.327 0.000 1.193 111 L HN 0.484 nan 8.230 nan 0.000 0.425 112 F N 3.858 123.686 119.950 -0.205 0.000 2.436 112 F HA 0.541 5.070 4.527 0.004 0.000 0.340 112 F C 0.218 175.718 175.800 -0.501 0.000 1.113 112 F CA -0.341 57.447 58.000 -0.352 0.000 1.022 112 F CB 1.512 40.355 39.000 -0.261 0.000 1.128 112 F HN 0.491 nan 8.300 nan 0.000 0.466 113 Q N 3.520 123.005 119.800 -0.525 0.000 2.321 113 Q HA 0.511 4.854 4.340 0.004 0.000 0.270 113 Q C -2.040 173.533 176.000 -0.712 0.000 1.032 113 Q CA -0.555 54.979 55.803 -0.448 0.000 0.784 113 Q CB 1.100 29.758 28.738 -0.134 0.000 1.264 113 Q HN 0.585 nan 8.270 nan 0.000 0.448 114 F N 2.421 122.328 119.950 -0.071 0.000 2.550 114 F HA 0.381 4.910 4.527 0.004 0.000 0.348 114 F C 0.748 176.461 175.800 -0.145 0.000 1.219 114 F CA -0.805 57.142 58.000 -0.089 0.000 1.203 114 F CB 1.331 40.281 39.000 -0.084 0.000 1.436 114 F HN 0.679 nan 8.300 nan 0.000 0.541 115 G N 3.028 111.800 108.800 -0.045 0.000 2.202 115 G HA2 0.290 4.252 3.960 0.004 0.000 0.251 115 G HA3 0.290 4.252 3.960 0.004 0.000 0.251 115 G C -0.233 174.638 174.900 -0.047 0.000 1.219 115 G CA -0.056 44.983 45.100 -0.101 0.000 0.943 115 G HN 0.561 nan 8.290 nan 0.000 0.465 116 I N 1.996 122.521 120.570 -0.076 0.000 2.411 116 I HA 0.138 4.310 4.170 0.004 0.000 0.284 116 I C 0.076 176.162 176.117 -0.051 0.000 1.012 116 I CA -0.846 60.418 61.300 -0.059 0.000 1.119 116 I CB 1.805 39.759 38.000 -0.077 0.000 1.261 116 I HN 0.416 nan 8.210 nan 0.000 0.448 117 E N 3.969 124.146 120.200 -0.038 0.000 2.608 117 E HA 0.085 4.437 4.350 0.004 0.000 0.259 117 E C 0.348 176.929 176.600 -0.030 0.000 0.951 117 E CA 0.470 56.856 56.400 -0.025 0.000 0.945 117 E CB 0.682 30.370 29.700 -0.020 0.000 0.916 117 E HN 0.690 nan 8.360 nan 0.000 0.477 118 G N 3.962 112.759 108.800 -0.006 0.000 2.468 118 G HA2 0.339 4.302 3.960 0.004 0.000 0.320 118 G HA3 0.339 4.302 3.960 0.004 0.000 0.320 118 G C -0.586 174.312 174.900 -0.002 0.000 1.137 118 G CA -0.580 44.523 45.100 0.005 0.000 0.984 118 G HN 0.473 nan 8.290 nan 0.000 0.462 119 N N 0.669 119.348 118.700 -0.036 0.000 2.525 119 N HA 0.475 5.217 4.740 0.004 0.000 0.288 119 N C -0.171 175.305 175.510 -0.056 0.000 1.242 119 N CA -0.729 52.298 53.050 -0.037 0.000 0.905 119 N CB 1.550 40.001 38.487 -0.060 0.000 1.258 119 N HN 0.296 nan 8.380 nan 0.000 0.551 120 K N 0.550 120.930 120.400 -0.033 0.000 2.110 120 K HA 0.113 4.436 4.320 0.004 0.000 0.263 120 K C 0.532 177.104 176.600 -0.047 0.000 0.975 120 K CA -0.454 55.807 56.287 -0.043 0.000 0.895 120 K CB 1.375 33.872 32.500 -0.006 0.000 1.060 120 K HN 0.510 nan 8.250 nan 0.000 0.448 121 E N 3.407 123.566 120.200 -0.068 0.000 2.181 121 E HA -0.255 4.098 4.350 0.004 0.000 0.225 121 E C -0.978 175.624 176.600 0.003 0.000 1.073 121 E CA 2.519 58.889 56.400 -0.051 0.000 0.916 121 E CB -1.106 28.571 29.700 -0.038 0.000 0.793 121 E HN 0.560 nan 8.360 nan 0.000 0.472 122 P HA -0.214 nan 4.420 nan 0.000 0.219 122 P C 0.462 177.867 177.300 0.176 0.000 1.159 122 P CA 1.589 64.739 63.100 0.084 0.000 0.944 122 P CB -0.174 31.572 31.700 0.076 0.000 0.792 123 F N -0.075 119.864 119.950 -0.018 0.000 2.610 123 F HA 0.469 4.998 4.527 0.005 0.000 0.355 123 F C -0.715 175.071 175.800 -0.022 0.000 1.140 123 F CA -1.300 56.691 58.000 -0.015 0.000 1.037 123 F CB 1.042 40.037 39.000 -0.008 0.000 1.287 123 F HN -0.334 nan 8.300 nan 0.000 0.457 124 V N 4.464 124.111 119.914 -0.443 0.000 3.019 124 V HA 0.593 4.716 4.120 0.004 0.000 0.317 124 V C -1.018 174.732 176.094 -0.574 0.000 1.094 124 V CA -0.908 61.141 62.300 -0.418 0.000 1.000 124 V CB 2.423 34.107 31.823 -0.231 0.000 1.060 124 V HN 0.692 nan 8.190 nan 0.000 0.443 125 N N 1.678 120.134 118.700 -0.406 0.000 2.905 125 N HA 0.373 5.116 4.740 0.004 0.000 0.255 125 N C -1.747 173.615 175.510 -0.246 0.000 1.199 125 N CA -0.346 52.509 53.050 -0.325 0.000 0.911 125 N CB 0.823 39.089 38.487 -0.368 0.000 1.550 125 N HN 0.427 nan 8.380 nan 0.000 0.599 126 I N 3.654 124.052 120.570 -0.286 0.000 2.342 126 I HA 0.380 4.553 4.170 0.004 0.000 0.291 126 I C -1.822 174.124 176.117 -0.285 0.000 1.010 126 I CA -1.931 59.109 61.300 -0.434 0.000 1.308 126 I CB 1.099 38.481 38.000 -1.030 0.000 1.400 126 I HN 0.429 nan 8.210 nan 0.000 0.488 127 P HA 0.024 nan 4.420 nan 0.000 0.269 127 P C 0.608 177.948 177.300 0.067 0.000 1.263 127 P CA -0.003 63.086 63.100 -0.019 0.000 0.813 127 P CB 0.451 32.146 31.700 -0.008 0.000 0.868 128 D N 2.369 122.907 120.400 0.230 0.000 2.123 128 D HA -0.253 4.389 4.640 0.004 0.000 0.196 128 D C 1.322 177.808 176.300 0.310 0.000 0.992 128 D CA 1.389 55.639 54.000 0.416 0.000 0.833 128 D CB -0.033 40.982 40.800 0.359 0.000 0.954 128 D HN 0.548 nan 8.370 nan 0.000 0.455 129 H N 0.622 119.754 119.070 0.102 0.000 2.253 129 H HA -0.108 4.450 4.556 0.004 0.000 0.296 129 H C 2.180 177.501 175.328 -0.011 0.000 1.074 129 H CA 1.617 57.692 56.048 0.044 0.000 1.263 129 H CB 0.207 29.987 29.762 0.031 0.000 1.363 129 H HN 0.052 nan 8.280 nan 0.000 0.489 130 K N 0.019 120.369 120.400 -0.084 0.000 2.113 130 K HA -0.135 4.188 4.320 0.004 0.000 0.208 130 K C 2.228 178.665 176.600 -0.271 0.000 1.047 130 K CA 1.213 57.368 56.287 -0.219 0.000 0.928 130 K CB 0.106 32.574 32.500 -0.054 0.000 0.716 130 K HN 0.296 nan 8.250 nan 0.000 0.446 131 I N 1.242 121.749 120.570 -0.105 0.000 2.202 131 I HA -0.165 4.008 4.170 0.004 0.000 0.242 131 I C 1.378 177.426 176.117 -0.116 0.000 1.091 131 I CA 1.128 62.374 61.300 -0.091 0.000 1.368 131 I CB -0.702 37.332 38.000 0.057 0.000 1.058 131 I HN 0.177 nan 8.210 nan 0.000 0.410 135 L N 0.829 121.918 121.223 -0.223 0.000 2.131 135 L HA -0.014 4.328 4.340 0.004 0.000 0.210 135 L C 2.080 178.891 176.870 -0.098 0.000 1.092 135 L CA 2.262 57.029 54.840 -0.121 0.000 0.759 135 L CB -0.379 41.645 42.059 -0.057 0.000 0.903 135 L HN 0.321 nan 8.230 nan 0.000 0.435 136 K N -0.611 119.717 120.400 -0.120 0.000 1.973 136 K HA -0.106 4.217 4.320 0.004 0.000 0.212 136 K C 2.055 178.604 176.600 -0.085 0.000 1.047 136 K CA 1.793 58.032 56.287 -0.080 0.000 0.937 136 K CB -0.866 31.590 32.500 -0.074 0.000 0.721 136 K HN 0.246 nan 8.250 nan 0.000 0.440 137 V N 2.043 121.882 119.914 -0.125 0.000 2.278 137 V HA -0.273 3.849 4.120 0.004 0.000 0.251 137 V C 2.508 178.496 176.094 -0.177 0.000 1.062 137 V CA 1.735 63.900 62.300 -0.224 0.000 1.038 137 V CB -0.574 30.959 31.823 -0.482 0.000 0.646 137 V HN 0.220 nan 8.190 nan 0.000 0.447 138 L N -0.487 120.664 121.223 -0.121 0.000 2.042 138 L HA -0.134 4.208 4.340 0.004 0.000 0.210 138 L C 2.129 179.039 176.870 0.067 0.000 1.076 138 L CA 1.833 56.653 54.840 -0.034 0.000 0.749 138 L CB -0.527 41.493 42.059 -0.065 0.000 0.893 138 L HN 0.237 nan 8.230 nan 0.000 0.432 139 L N -0.789 120.434 121.223 -0.001 0.000 2.465 139 L HA -0.071 4.272 4.340 0.004 0.000 0.224 139 L C 0.438 177.280 176.870 -0.047 0.000 1.145 139 L CA 0.199 55.040 54.840 0.002 0.000 0.834 139 L CB -0.478 41.571 42.059 -0.018 0.000 0.944 139 L HN 0.236 nan 8.230 nan 0.000 0.451 140 D N 0.519 120.873 120.400 -0.078 0.000 2.352 140 D HA -0.025 4.617 4.640 0.004 0.000 0.245 140 D C 1.101 177.208 176.300 -0.322 0.000 1.224 140 D CA 0.078 53.998 54.000 -0.133 0.000 0.879 140 D CB 0.937 41.694 40.800 -0.071 0.000 1.057 140 D HN 0.095 nan 8.370 nan 0.000 0.491 141 E N 3.099 123.054 120.200 -0.409 0.000 2.171 141 E HA -0.234 4.118 4.350 0.004 0.000 0.197 141 E C 1.418 177.778 176.600 -0.399 0.000 0.997 141 E CA 1.079 57.095 56.400 -0.640 0.000 0.810 141 E CB 0.175 29.693 29.700 -0.303 0.000 0.738 141 E HN 0.559 nan 8.360 nan 0.000 0.467 142 K N 0.624 120.912 120.400 -0.186 0.000 2.113 142 K HA -0.130 4.193 4.320 0.004 0.000 0.208 142 K C 1.813 178.409 176.600 -0.008 0.000 1.047 142 K CA 1.179 57.428 56.287 -0.064 0.000 0.928 142 K CB -0.060 32.430 32.500 -0.017 0.000 0.716 142 K HN 0.054 nan 8.250 nan 0.000 0.446 143 N N 0.410 119.106 118.700 -0.006 0.000 2.396 143 N HA -0.062 4.680 4.740 0.004 0.000 0.180 143 N C 0.010 175.651 175.510 0.218 0.000 1.028 143 N CA 0.548 53.669 53.050 0.118 0.000 0.893 143 N CB -0.084 38.447 38.487 0.073 0.000 0.967 143 N HN 0.424 nan 8.380 nan 0.000 0.440 144 H N 0.929 120.017 119.070 0.029 0.000 2.790 144 H HA 0.121 4.679 4.556 0.004 0.000 0.358 144 H C -2.049 173.317 175.328 0.064 0.000 1.103 144 H CA -1.647 54.424 56.048 0.037 0.000 1.426 144 H CB 0.287 30.053 29.762 0.006 0.000 1.424 144 H HN 0.010 nan 8.280 nan 0.000 0.599 145 P HA 0.004 nan 4.420 nan 0.000 0.271 145 P C -0.861 176.564 177.300 0.208 0.000 1.220 145 P CA 0.021 63.249 63.100 0.214 0.000 0.768 145 P CB 0.806 32.671 31.700 0.276 0.000 0.848 146 V N 4.400 124.395 119.914 0.135 0.000 2.628 146 V HA 0.439 4.561 4.120 0.004 0.000 0.306 146 V C -0.299 175.936 176.094 0.235 0.000 1.045 146 V CA -0.739 61.645 62.300 0.141 0.000 0.905 146 V CB 1.901 33.739 31.823 0.025 0.000 0.997 146 V HN 0.313 nan 8.190 nan 0.000 0.436 147 L N 5.807 127.178 121.223 0.246 0.000 2.319 147 L HA 0.648 4.990 4.340 0.004 0.000 0.281 147 L C -0.603 176.401 176.870 0.223 0.000 1.005 147 L CA 0.057 55.072 54.840 0.290 0.000 0.828 147 L CB 0.997 43.232 42.059 0.293 0.000 1.227 147 L HN 0.546 nan 8.230 nan 0.000 0.415 148 I N 5.419 126.085 120.570 0.161 0.000 2.353 148 I HA 0.477 4.650 4.170 0.004 0.000 0.293 148 I C -0.621 175.604 176.117 0.180 0.000 0.992 148 I CA -0.485 60.881 61.300 0.110 0.000 1.268 148 I CB 1.050 39.059 38.000 0.015 0.000 1.387 148 I HN 0.839 nan 8.210 nan 0.000 0.478 149 H N 4.334 123.452 119.070 0.080 0.000 3.094 149 H HA 0.640 5.199 4.556 0.004 0.000 0.346 149 H C -0.958 174.447 175.328 0.130 0.000 1.238 149 H CA -1.007 55.083 56.048 0.071 0.000 1.209 149 H CB 1.090 30.878 29.762 0.044 0.000 1.911 149 H HN 0.761 nan 8.280 nan 0.000 0.540 150 C N 1.923 121.335 119.300 0.187 0.000 4.337 150 C HA 0.596 5.058 4.460 0.004 0.000 0.261 150 C C 1.583 176.817 174.990 0.407 0.000 4.123 150 C CA -0.098 59.027 59.018 0.179 0.000 1.751 150 C CB 0.622 28.410 27.740 0.080 0.000 4.928 150 C HN 1.012 nan 8.230 nan 0.000 0.515 151 K N 0.188 120.777 120.400 0.314 0.000 1.995 151 K HA 0.149 4.472 4.320 0.004 0.000 0.207 151 K C 2.064 178.807 176.600 0.239 0.000 1.041 151 K CA 1.168 57.663 56.287 0.347 0.000 0.942 151 K CB -0.112 32.523 32.500 0.224 0.000 0.731 151 K HN 0.539 nan 8.250 nan 0.000 0.439 152 R N -1.037 119.535 120.500 0.121 0.000 2.362 152 R HA 0.207 4.549 4.340 0.004 0.000 0.227 152 R C 0.047 176.352 176.300 0.010 0.000 0.905 152 R CA 0.561 56.693 56.100 0.053 0.000 1.067 152 R CB 1.125 31.424 30.300 -0.002 0.000 1.078 152 R HN 0.514 nan 8.270 nan 0.000 0.516 153 G N 1.561 110.373 108.800 0.019 0.000 2.314 153 G HA2 -0.327 3.636 3.960 0.004 0.000 0.292 153 G HA3 -0.327 3.636 3.960 0.004 0.000 0.292 153 G C 0.367 175.187 174.900 -0.133 0.000 1.059 153 G CA 0.900 45.980 45.100 -0.033 0.000 0.982 153 G HN 0.359 nan 8.290 nan 0.000 0.505 154 K N -1.901 118.367 120.400 -0.220 0.000 2.418 154 K HA 0.194 4.516 4.320 0.004 0.000 0.208 154 K C 1.833 178.275 176.600 -0.263 0.000 1.261 154 K CA 0.643 56.712 56.287 -0.363 0.000 0.874 154 K CB 0.341 32.440 32.500 -0.670 0.000 1.451 154 K HN 0.516 nan 8.250 nan 0.000 0.466 155 H N 0.418 119.549 119.070 0.102 0.000 2.316 155 H HA 0.178 4.736 4.556 0.004 0.000 0.314 155 H C 2.127 177.518 175.328 0.105 0.000 1.057 155 H CA 0.532 56.690 56.048 0.183 0.000 1.402 155 H CB 0.131 29.961 29.762 0.115 0.000 1.443 155 H HN -0.067 nan 8.280 nan 0.000 0.559 156 R N 0.428 121.011 120.500 0.138 0.000 2.082 156 R HA -0.112 4.230 4.340 0.004 0.000 0.234 156 R C 2.346 178.651 176.300 0.008 0.000 1.136 156 R CA 2.089 58.208 56.100 0.031 0.000 0.935 156 R CB -0.534 29.772 30.300 0.010 0.000 0.842 156 R HN 0.259 nan 8.270 nan 0.000 0.430 157 T N -0.125 114.429 114.554 0.001 0.000 2.720 157 T HA -0.135 4.218 4.350 0.004 0.000 0.268 157 T C 1.848 176.532 174.700 -0.027 0.000 1.037 157 T CA 1.506 63.587 62.100 -0.031 0.000 1.144 157 T CB -0.552 68.279 68.868 -0.061 0.000 0.864 157 T HN 0.583 nan 8.240 nan 0.000 0.444 158 G N 0.192 109.017 108.800 0.041 0.000 2.422 158 G HA2 -0.234 3.728 3.960 0.004 0.000 0.218 158 G HA3 -0.234 3.728 3.960 0.004 0.000 0.218 158 G C 1.894 176.915 174.900 0.202 0.000 1.146 158 G CA 1.085 46.296 45.100 0.184 0.000 0.769 158 G HN 0.544 nan 8.290 nan 0.000 0.547 159 C N -0.249 119.129 119.300 0.129 0.000 2.436 159 C HA 0.026 4.489 4.460 0.004 0.000 0.277 159 C C 2.681 177.662 174.990 -0.015 0.000 1.241 159 C CA 0.667 59.721 59.018 0.060 0.000 1.721 159 C CB -1.033 26.692 27.740 -0.025 0.000 2.043 159 C HN 0.439 nan 8.230 nan 0.000 0.472 160 L N 1.268 122.458 121.223 -0.055 0.000 1.990 160 L HA -0.123 4.219 4.340 0.004 0.000 0.213 160 L C 2.484 179.273 176.870 -0.135 0.000 1.072 160 L CA 2.018 56.792 54.840 -0.110 0.000 0.755 160 L CB -0.869 41.136 42.059 -0.090 0.000 0.889 160 L HN 0.232 nan 8.230 nan 0.000 0.432 161 V N 0.066 119.914 119.914 -0.110 0.000 2.490 161 V HA -0.197 3.925 4.120 0.004 0.000 0.250 161 V C 2.616 178.613 176.094 -0.161 0.000 1.061 161 V CA 1.577 63.788 62.300 -0.148 0.000 1.064 161 V CB -1.689 30.048 31.823 -0.143 0.000 0.670 161 V HN 0.649 nan 8.190 nan 0.000 0.461 162 G N -0.701 108.049 108.800 -0.083 0.000 2.459 162 G HA2 -0.272 3.690 3.960 0.004 0.000 0.217 162 G HA3 -0.272 3.690 3.960 0.004 0.000 0.217 162 G C 1.688 176.483 174.900 -0.176 0.000 1.183 162 G CA 1.405 46.461 45.100 -0.074 0.000 0.776 162 G HN 0.561 nan 8.290 nan 0.000 0.552 163 C N -0.042 119.103 119.300 -0.258 0.000 2.432 163 C HA 0.080 4.543 4.460 0.004 0.000 0.280 163 C C 2.663 177.509 174.990 -0.239 0.000 1.353 163 C CA 0.478 59.260 59.018 -0.394 0.000 1.766 163 C CB -1.011 26.195 27.740 -0.890 0.000 1.924 163 C HN 0.443 nan 8.230 nan 0.000 0.509 164 L N 1.439 122.522 121.223 -0.232 0.000 2.017 164 L HA -0.075 4.268 4.340 0.004 0.000 0.208 164 L C 2.628 179.331 176.870 -0.278 0.000 1.073 164 L CA 1.911 56.623 54.840 -0.212 0.000 0.745 164 L CB -0.668 41.256 42.059 -0.225 0.000 0.894 164 L HN 0.135 nan 8.230 nan 0.000 0.432 165 R N 0.185 120.440 120.500 -0.408 0.000 2.096 165 R HA -0.183 4.159 4.340 0.004 0.000 0.235 165 R C 2.283 178.394 176.300 -0.315 0.000 1.127 165 R CA 1.506 57.211 56.100 -0.659 0.000 0.968 165 R CB -0.837 28.990 30.300 -0.788 0.000 0.861 165 R HN 0.475 nan 8.270 nan 0.000 0.440 166 K N 0.748 121.049 120.400 -0.165 0.000 2.063 166 K HA -0.077 4.246 4.320 0.004 0.000 0.208 166 K C 2.208 178.804 176.600 -0.007 0.000 1.048 166 K CA 1.036 57.297 56.287 -0.043 0.000 0.928 166 K CB -0.116 32.384 32.500 -0.000 0.000 0.713 166 K HN 0.071 nan 8.250 nan 0.000 0.442 167 L N 0.759 121.966 121.223 -0.026 0.000 2.017 167 L HA -0.216 4.127 4.340 0.004 0.000 0.208 167 L C 2.176 179.043 176.870 -0.005 0.000 1.073 167 L CA 1.395 56.234 54.840 -0.002 0.000 0.745 167 L CB -0.290 41.763 42.059 -0.011 0.000 0.894 167 L HN 0.308 nan 8.230 nan 0.000 0.432 168 Q N 0.410 120.179 119.800 -0.052 0.000 2.557 168 Q HA -0.100 4.242 4.340 0.004 0.000 0.217 168 Q C -0.197 175.907 176.000 0.173 0.000 0.978 168 Q CA 0.216 56.029 55.803 0.017 0.000 0.950 168 Q CB 0.007 28.686 28.738 -0.100 0.000 0.991 168 Q HN 0.339 nan 8.270 nan 0.000 0.533 169 K N -0.966 119.517 120.400 0.138 0.000 3.161 169 K HA -0.168 4.154 4.320 0.004 0.000 0.270 169 K C -1.161 175.609 176.600 0.284 0.000 1.115 169 K CA 0.192 56.577 56.287 0.165 0.000 0.789 169 K CB -1.572 30.996 32.500 0.112 0.000 1.256 169 K HN 0.200 nan 8.250 nan 0.000 0.492 170 W N 1.072 122.347 121.300 -0.042 0.000 2.381 170 W HA 0.354 5.015 4.660 0.002 0.000 0.329 170 W C 1.188 177.659 176.519 -0.080 0.000 1.157 170 W CA -1.481 55.833 57.345 -0.052 0.000 1.240 170 W CB 0.475 29.904 29.460 -0.051 0.000 1.199 170 W HN 0.332 nan 8.180 nan 0.000 0.579 171 C N 2.511 121.864 119.300 0.088 0.000 2.605 171 C HA 0.310 4.772 4.460 0.004 0.000 0.404 171 C C 1.791 176.736 174.990 -0.076 0.000 1.284 171 C CA -0.865 58.150 59.018 -0.005 0.000 2.199 171 C CB -0.569 27.152 27.740 -0.032 0.000 2.647 171 C HN 0.820 nan 8.230 nan 0.000 0.604 172 L N 1.926 123.024 121.223 -0.208 0.000 2.051 172 L HA -0.189 4.153 4.340 0.004 0.000 0.214 172 L C 2.894 179.425 176.870 -0.565 0.000 1.076 172 L CA 2.258 56.739 54.840 -0.599 0.000 0.758 172 L CB -1.141 40.554 42.059 -0.607 0.000 0.890 172 L HN 0.941 nan 8.230 nan 0.000 0.433 173 T N -1.086 113.371 114.554 -0.161 0.000 2.635 173 T HA -0.211 4.141 4.350 0.004 0.000 0.267 173 T C 2.165 176.901 174.700 0.060 0.000 1.040 173 T CA 1.900 64.019 62.100 0.033 0.000 1.156 173 T CB -0.194 68.700 68.868 0.043 0.000 0.863 173 T HN 0.277 nan 8.240 nan 0.000 0.430 174 S N 0.646 116.361 115.700 0.025 0.000 2.368 174 S HA 0.056 4.528 4.470 0.004 0.000 0.224 174 S C 2.071 176.814 174.600 0.238 0.000 1.029 174 S CA 0.689 58.939 58.200 0.083 0.000 0.988 174 S CB -0.391 62.785 63.200 -0.041 0.000 0.838 174 S HN 0.393 nan 8.310 nan 0.000 0.462 175 I N 0.763 121.446 120.570 0.189 0.000 2.163 175 I HA -0.221 3.952 4.170 0.004 0.000 0.243 175 I C 1.931 178.192 176.117 0.241 0.000 1.085 175 I CA 1.332 62.739 61.300 0.179 0.000 1.347 175 I CB -0.464 37.485 38.000 -0.085 0.000 1.044 175 I HN 0.221 nan 8.210 nan 0.000 0.408 176 F N 1.038 121.102 119.950 0.189 0.000 2.126 176 F HA -0.253 4.277 4.527 0.005 0.000 0.299 176 F C 2.335 178.284 175.800 0.248 0.000 1.096 176 F CA 1.587 59.707 58.000 0.199 0.000 1.255 176 F CB -1.275 37.803 39.000 0.131 0.000 0.997 176 F HN 0.164 nan 8.300 nan 0.000 0.479 177 D N 0.045 120.673 120.400 0.379 0.000 2.133 177 D HA -0.227 4.416 4.640 0.004 0.000 0.195 177 D C 2.206 178.644 176.300 0.230 0.000 0.997 177 D CA 1.587 55.737 54.000 0.250 0.000 0.840 177 D CB -0.193 40.708 40.800 0.169 0.000 0.947 177 D HN 0.432 nan 8.370 nan 0.000 0.452 178 E N -1.497 118.878 120.200 0.291 0.000 2.051 178 E HA -0.248 4.104 4.350 0.004 0.000 0.192 178 E C 2.100 178.896 176.600 0.327 0.000 0.991 178 E CA 0.776 57.351 56.400 0.291 0.000 0.799 178 E CB -0.393 29.528 29.700 0.368 0.000 0.748 178 E HN 0.480 nan 8.360 nan 0.000 0.449 179 Y N 1.683 122.144 120.300 0.268 0.000 2.081 179 Y HA -0.302 4.250 4.550 0.004 0.000 0.280 179 Y C 2.228 178.268 175.900 0.233 0.000 1.163 179 Y CA 2.444 60.700 58.100 0.261 0.000 1.135 179 Y CB -0.325 38.287 38.460 0.253 0.000 0.970 179 Y HN 0.112 nan 8.280 nan 0.000 0.498 180 Q N -0.003 119.874 119.800 0.128 0.000 2.124 180 Q HA -0.258 4.084 4.340 0.004 0.000 0.202 180 Q C 2.414 178.356 176.000 -0.096 0.000 0.977 180 Q CA 1.675 57.471 55.803 -0.011 0.000 0.850 180 Q CB -0.440 28.379 28.738 0.135 0.000 0.901 180 Q HN 0.533 nan 8.270 nan 0.000 0.429 181 R N 0.053 120.499 120.500 -0.090 0.000 2.154 181 R HA -0.186 4.156 4.340 0.004 0.000 0.248 181 R C 1.455 177.503 176.300 -0.421 0.000 1.155 181 R CA 1.473 57.412 56.100 -0.268 0.000 0.979 181 R CB -0.018 30.050 30.300 -0.386 0.000 0.869 181 R HN 0.185 nan 8.270 nan 0.000 0.452 182 F N -1.033 118.829 119.950 -0.148 0.000 2.383 182 F HA 0.279 4.808 4.527 0.004 0.000 0.287 182 F C 2.366 178.037 175.800 -0.215 0.000 1.069 182 F CA 0.552 58.454 58.000 -0.163 0.000 1.402 182 F CB -0.398 38.503 39.000 -0.165 0.000 1.116 182 F HN 0.043 nan 8.300 nan 0.000 0.549 183 A N 0.397 123.113 122.820 -0.173 0.000 1.898 183 A HA 0.253 4.575 4.320 0.004 0.000 0.216 183 A C 1.857 179.401 177.584 -0.068 0.000 1.181 183 A CA 1.479 53.400 52.037 -0.193 0.000 0.620 183 A CB -1.120 17.672 19.000 -0.347 0.000 0.819 183 A HN 0.500 nan 8.150 nan 0.000 0.442 184 A N -1.764 121.011 122.820 -0.076 0.000 5.479 184 A HA -0.119 4.204 4.320 0.004 0.000 0.301 184 A C 2.092 179.679 177.584 0.005 0.000 1.961 184 A CA 2.241 54.257 52.037 -0.035 0.000 0.716 184 A CB -1.979 17.002 19.000 -0.033 0.000 1.266 184 A HN 2.037 nan 8.150 nan 0.000 0.372 185 A N -1.791 121.037 122.820 0.013 0.000 2.084 185 A HA -0.009 4.313 4.320 0.004 0.000 0.221 185 A C 1.477 179.094 177.584 0.055 0.000 1.161 185 A CA 2.394 54.448 52.037 0.029 0.000 0.653 185 A CB -0.409 18.604 19.000 0.022 0.000 0.802 185 A HN 0.609 nan 8.150 nan 0.000 0.457 186 K N 0.079 120.527 120.400 0.080 0.000 2.493 186 K HA 0.375 4.698 4.320 0.004 0.000 0.207 186 K C 0.208 176.944 176.600 0.227 0.000 1.033 186 K CA 0.393 56.773 56.287 0.155 0.000 1.161 186 K CB -0.365 32.267 32.500 0.221 0.000 0.873 186 K HN 0.379 nan 8.250 nan 0.000 0.491 187 A N 2.533 125.443 122.820 0.149 0.000 2.451 187 A HA 0.168 4.491 4.320 0.004 0.000 0.266 187 A C 0.326 178.054 177.584 0.240 0.000 1.119 187 A CA -0.236 51.937 52.037 0.227 0.000 0.786 187 A CB -0.032 19.068 19.000 0.167 0.000 1.061 187 A HN 0.373 nan 8.150 nan 0.000 0.503 188 R N 2.465 123.150 120.500 0.308 0.000 2.532 188 R HA 0.525 4.867 4.340 0.004 0.000 0.295 188 R C -0.024 176.288 176.300 0.019 0.000 0.968 188 R CA -0.857 55.301 56.100 0.096 0.000 0.916 188 R CB 1.050 31.330 30.300 -0.033 0.000 1.124 188 R HN 0.207 nan 8.270 nan 0.000 0.463 189 V N 1.922 121.813 119.914 -0.037 0.000 2.343 189 V HA -0.277 3.845 4.120 0.004 0.000 0.247 189 V C 2.045 178.070 176.094 -0.115 0.000 1.051 189 V CA 2.424 64.663 62.300 -0.102 0.000 1.036 189 V CB -0.549 31.231 31.823 -0.071 0.000 0.654 189 V HN 0.928 nan 8.190 nan 0.000 0.451 190 S N 0.346 116.000 115.700 -0.076 0.000 2.389 190 S HA -0.325 4.148 4.470 0.004 0.000 0.229 190 S C 1.715 176.283 174.600 -0.055 0.000 1.048 190 S CA 2.041 60.204 58.200 -0.061 0.000 1.117 190 S CB -0.672 62.478 63.200 -0.083 0.000 1.020 190 S HN 0.649 nan 8.310 nan 0.000 0.430 191 D N 1.239 121.576 120.400 -0.105 0.000 2.127 191 D HA -0.164 4.478 4.640 0.004 0.000 0.190 191 D C 2.220 178.444 176.300 -0.126 0.000 1.000 191 D CA 1.412 55.334 54.000 -0.130 0.000 0.839 191 D CB -0.654 40.002 40.800 -0.240 0.000 0.955 191 D HN 0.512 nan 8.370 nan 0.000 0.446 192 Q N -0.282 119.315 119.800 -0.339 0.000 2.135 192 Q HA -0.186 4.156 4.340 0.004 0.000 0.204 192 Q C 2.204 178.187 176.000 -0.029 0.000 0.981 192 Q CA 1.239 56.871 55.803 -0.285 0.000 0.856 192 Q CB -0.025 28.210 28.738 -0.839 0.000 0.902 192 Q HN 0.033 nan 8.270 nan 0.000 0.425 193 R N 0.661 121.127 120.500 -0.056 0.000 2.070 193 R HA -0.110 4.232 4.340 0.004 0.000 0.233 193 R C 0.677 177.046 176.300 0.115 0.000 1.137 193 R CA 0.900 57.022 56.100 0.036 0.000 0.945 193 R CB -0.883 29.428 30.300 0.018 0.000 0.845 193 R HN 0.152 nan 8.270 nan 0.000 0.430 197 I N 2.139 122.709 120.570 -0.000 0.000 3.855 197 I HA 0.225 4.397 4.170 0.004 0.000 0.327 197 I C 0.125 176.181 176.117 -0.103 0.000 1.359 197 I CA -0.245 61.029 61.300 -0.043 0.000 1.142 197 I CB 0.064 38.044 38.000 -0.032 0.000 1.041 197 I HN 0.018 nan 8.210 nan 0.000 0.403 198 F N 2.851 122.615 119.950 -0.309 0.000 2.471 198 F HA 0.165 4.694 4.527 0.003 0.000 0.365 198 F C 0.652 176.331 175.800 -0.202 0.000 1.095 198 F CA -0.915 56.867 58.000 -0.364 0.000 1.174 198 F CB 0.314 39.060 39.000 -0.424 0.000 1.105 198 F HN -0.026 nan 8.300 nan 0.000 0.535 199 D N 5.668 125.657 120.400 -0.684 0.000 2.383 199 D HA 0.098 4.740 4.640 0.004 0.000 0.245 199 D C -0.605 175.298 176.300 -0.661 0.000 1.263 199 D CA 0.083 53.768 54.000 -0.524 0.000 0.936 199 D CB 0.356 40.926 40.800 -0.384 0.000 1.053 199 D HN 0.257 nan 8.370 nan 0.000 0.507 200 V N 3.934 123.636 119.914 -0.353 0.000 2.223 200 V HA 0.114 4.237 4.120 0.004 0.000 0.249 200 V C 0.667 176.682 176.094 -0.133 0.000 1.233 200 V CA 0.196 62.386 62.300 -0.183 0.000 1.131 200 V CB 0.393 32.219 31.823 0.005 0.000 1.298 200 V HN 0.562 nan 8.190 nan 0.000 0.498 201 S N 1.356 116.961 115.700 -0.159 0.000 2.846 201 S HA 0.229 4.701 4.470 0.004 0.000 0.249 201 S C 0.567 175.120 174.600 -0.078 0.000 1.028 201 S CA -0.066 58.072 58.200 -0.104 0.000 1.043 201 S CB 0.334 63.467 63.200 -0.113 0.000 0.990 201 S HN 0.753 nan 8.310 nan 0.000 0.564 202 S N 0.000 115.657 115.700 -0.071 0.000 2.498 202 S HA 0.000 4.473 4.470 0.004 0.000 0.327 202 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 202 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 202 S HN 0.000 nan 8.310 nan 0.000 0.517