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 1e50_1_C DATA FIRST_RESID 54 DATA SEQUENCE VLADHPGELV RTDSPNFLCS VLPTHWRCNK TLPIAFKVVA LGDVPDGTLV DATA SEQUENCE TVMAGNDENY SAELRNATAA MKNQVARFND LRFVGRSGRG KSFTLTITVF DATA SEQUENCE TNPPQVATYH RAIKITVDGP REPRR 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 54 V HA 0.000 nan 4.120 nan 0.000 0.244 54 V C 0.000 176.093 176.094 -0.002 0.000 1.182 54 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 54 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 55 L N 1.748 122.971 121.223 -0.001 0.000 2.125 55 L HA 0.344 4.685 4.340 0.000 0.000 0.234 55 L C 2.400 179.269 176.870 -0.002 0.000 1.110 55 L CA 4.440 59.280 54.840 -0.001 0.000 0.832 55 L CB -1.610 40.449 42.059 0.000 0.000 0.922 55 L HN 3.148 nan 8.230 nan 0.000 0.449 56 A N -2.632 120.186 122.820 -0.002 0.000 2.302 56 A HA 0.506 4.826 4.320 0.000 0.000 0.634 56 A C 0.373 177.955 177.584 -0.003 0.000 0.278 56 A CA 1.418 53.453 52.037 -0.004 0.000 0.218 56 A CB -1.909 17.089 19.000 -0.004 0.000 3.675 56 A HN 3.272 nan 8.150 nan 0.000 0.507 57 D N -0.395 120.003 120.400 -0.004 0.000 3.227 57 D HA 0.870 5.510 4.640 0.000 0.000 0.351 57 D C 0.397 176.694 176.300 -0.005 0.000 1.479 57 D CA 2.110 56.108 54.000 -0.004 0.000 0.799 57 D CB -1.099 39.700 40.800 -0.001 0.000 1.400 57 D HN 3.272 nan 8.370 nan 0.000 0.491 58 H N -3.187 115.881 119.070 -0.004 0.000 4.438 58 H HA -0.094 4.462 4.556 0.000 0.000 0.108 58 H C -0.741 174.581 175.328 -0.008 0.000 0.618 58 H CA 1.934 57.980 56.048 -0.004 0.000 1.129 58 H CB -3.264 26.496 29.762 -0.004 0.000 0.475 58 H HN 0.791 nan 8.280 nan 0.000 0.721 59 P HA 0.327 nan 4.420 nan 0.000 0.216 59 P C 1.791 179.077 177.300 -0.024 0.000 1.153 59 P CA 3.323 66.410 63.100 -0.022 0.000 0.848 59 P CB -0.257 31.429 31.700 -0.023 0.000 0.787 60 G N -0.354 108.436 108.800 -0.016 0.000 2.542 60 G HA2 -0.234 3.726 3.960 0.000 0.000 0.235 60 G HA3 -0.234 3.726 3.960 0.000 0.000 0.235 60 G C -0.570 174.321 174.900 -0.015 0.000 1.286 60 G CA -0.224 44.869 45.100 -0.012 0.000 0.904 60 G HN 0.389 nan 8.290 nan 0.000 0.577 61 E N 0.502 120.697 120.200 -0.009 0.000 2.159 61 E HA 0.501 4.851 4.350 0.000 0.000 0.272 61 E C 0.279 176.869 176.600 -0.017 0.000 1.138 61 E CA 0.099 56.496 56.400 -0.006 0.000 0.915 61 E CB -0.280 29.424 29.700 0.006 0.000 1.028 61 E HN 0.581 nan 8.360 nan 0.000 0.423 62 L N 4.291 125.499 121.223 -0.026 0.000 2.341 62 L HA 0.666 5.007 4.340 0.000 0.000 0.267 62 L C -0.441 176.399 176.870 -0.050 0.000 1.009 62 L CA -1.401 53.410 54.840 -0.048 0.000 0.819 62 L CB 1.778 43.803 42.059 -0.056 0.000 1.323 62 L HN 0.389 nan 8.230 nan 0.000 0.425 63 V N -1.263 118.597 119.914 -0.089 0.000 3.074 63 V HA 0.646 4.766 4.120 0.000 0.000 0.314 63 V C -0.457 175.553 176.094 -0.139 0.000 1.117 63 V CA -1.155 61.080 62.300 -0.108 0.000 1.014 63 V CB 1.879 33.609 31.823 -0.154 0.000 1.057 63 V HN 0.702 nan 8.190 nan 0.000 0.438 64 R N 1.107 121.541 120.500 -0.110 0.000 2.459 64 R HA 0.584 4.924 4.340 0.000 0.000 0.281 64 R C 0.233 176.457 176.300 -0.127 0.000 1.050 64 R CA 0.055 56.106 56.100 -0.083 0.000 1.055 64 R CB 1.299 31.578 30.300 -0.036 0.000 1.045 64 R HN 1.022 nan 8.270 nan 0.000 0.495 65 T N -2.663 111.853 114.554 -0.063 0.000 2.910 65 T HA 0.148 4.498 4.350 0.000 0.000 0.279 65 T C 0.588 175.323 174.700 0.057 0.000 0.989 65 T CA -0.911 61.170 62.100 -0.032 0.000 0.968 65 T CB 0.928 69.822 68.868 0.043 0.000 1.135 65 T HN 0.382 nan 8.240 nan 0.000 0.562 66 D N 0.501 120.970 120.400 0.115 0.000 2.378 66 D HA 0.083 4.723 4.640 0.000 0.000 0.227 66 D C 0.610 176.975 176.300 0.108 0.000 1.012 66 D CA 0.500 54.576 54.000 0.127 0.000 0.905 66 D CB 0.013 40.923 40.800 0.184 0.000 0.895 66 D HN 0.472 nan 8.370 nan 0.000 0.532 67 S N 1.053 116.829 115.700 0.125 0.000 2.489 67 S HA 0.282 4.752 4.470 0.000 0.000 0.291 67 S C -1.821 172.824 174.600 0.075 0.000 1.151 67 S CA -1.537 56.746 58.200 0.139 0.000 1.082 67 S CB 1.921 65.295 63.200 0.290 0.000 1.019 67 S HN -0.169 nan 8.310 nan 0.000 0.492 68 P HA 0.057 nan 4.420 nan 0.000 0.242 68 P C 0.311 177.533 177.300 -0.130 0.000 1.197 68 P CA 0.569 63.645 63.100 -0.039 0.000 0.765 68 P CB 0.044 31.725 31.700 -0.032 0.000 0.936 69 N N -1.018 117.540 118.700 -0.235 0.000 2.205 69 N HA 0.137 4.877 4.740 0.000 0.000 0.201 69 N C -0.668 174.226 175.510 -1.027 0.000 1.128 69 N CA 0.003 52.680 53.050 -0.621 0.000 0.867 69 N CB 0.227 38.229 38.487 -0.808 0.000 0.996 69 N HN -0.052 nan 8.380 nan 0.000 0.503 70 F N 0.008 119.944 119.950 -0.023 0.000 2.578 70 F HA 0.505 5.032 4.527 0.000 0.000 0.311 70 F C -0.343 175.425 175.800 -0.052 0.000 1.094 70 F CA -0.830 57.152 58.000 -0.030 0.000 0.923 70 F CB 1.539 40.529 39.000 -0.016 0.000 1.230 70 F HN -0.335 nan 8.300 nan 0.000 0.450 71 L N 2.425 123.715 121.223 0.111 0.000 2.319 71 L HA 0.859 5.199 4.340 0.000 0.000 0.267 71 L C -0.579 176.274 176.870 -0.029 0.000 1.011 71 L CA -0.867 53.973 54.840 0.000 0.000 0.818 71 L CB 2.199 44.238 42.059 -0.032 0.000 1.316 71 L HN 0.918 nan 8.230 nan 0.000 0.432 72 C N -1.837 117.389 119.300 -0.124 0.000 3.291 72 C HA 0.686 5.146 4.460 0.000 0.000 0.316 72 C C 0.085 174.945 174.990 -0.216 0.000 1.391 72 C CA -0.871 58.012 59.018 -0.225 0.000 1.394 72 C CB 1.398 29.058 27.740 -0.134 0.000 1.744 72 C HN 0.728 nan 8.230 nan 0.000 0.461 73 S N 0.664 116.161 115.700 -0.338 0.000 2.572 73 S HA 0.398 4.868 4.470 0.000 0.000 0.279 73 S C 0.117 174.804 174.600 0.145 0.000 1.341 73 S CA -0.357 57.786 58.200 -0.094 0.000 1.043 73 S CB 0.686 63.830 63.200 -0.094 0.000 0.887 73 S HN 0.732 nan 8.310 nan 0.000 0.516 74 V N 4.558 124.536 119.914 0.106 0.000 2.572 74 V HA 0.181 4.301 4.120 0.000 0.000 0.291 74 V C 0.338 176.541 176.094 0.181 0.000 1.039 74 V CA 0.000 62.395 62.300 0.158 0.000 1.055 74 V CB 0.051 31.925 31.823 0.085 0.000 0.969 74 V HN 0.632 nan 8.190 nan 0.000 0.482 75 L N 5.935 127.288 121.223 0.216 0.000 2.358 75 L HA 0.539 4.879 4.340 0.000 0.000 0.268 75 L C -2.164 174.684 176.870 -0.036 0.000 1.032 75 L CA -1.903 52.974 54.840 0.062 0.000 0.805 75 L CB 1.824 43.892 42.059 0.015 0.000 1.253 75 L HN 0.448 nan 8.230 nan 0.000 0.452 76 P HA 0.114 nan 4.420 nan 0.000 0.271 76 P C 0.284 177.566 177.300 -0.029 0.000 1.218 76 P CA -0.200 62.840 63.100 -0.100 0.000 0.780 76 P CB 0.744 32.307 31.700 -0.228 0.000 0.901 77 T N -0.485 114.092 114.554 0.039 0.000 2.821 77 T HA -0.122 4.228 4.350 0.000 0.000 0.267 77 T C 0.440 175.182 174.700 0.070 0.000 1.046 77 T CA 1.355 63.472 62.100 0.028 0.000 1.139 77 T CB -0.484 68.412 68.868 0.046 0.000 0.871 77 T HN 0.511 nan 8.240 nan 0.000 0.454 78 H N -1.276 117.819 119.070 0.042 0.000 2.771 78 H HA 0.441 4.997 4.556 0.000 0.000 0.361 78 H C -1.730 173.751 175.328 0.255 0.000 1.108 78 H CA -1.106 54.977 56.048 0.058 0.000 1.201 78 H CB 1.495 31.270 29.762 0.022 0.000 1.681 78 H HN 0.239 nan 8.280 nan 0.000 0.534 79 W N 5.492 126.847 121.300 0.091 0.000 3.118 79 W HA 0.284 4.944 4.660 0.000 0.000 0.328 79 W C -1.302 175.191 176.519 -0.044 0.000 1.239 79 W CA -0.896 56.414 57.345 -0.059 0.000 1.176 79 W CB 2.221 31.647 29.460 -0.056 0.000 1.433 79 W HN 0.560 nan 8.180 nan 0.000 0.562 80 R N 2.654 122.789 120.500 -0.608 0.000 2.438 80 R HA 0.278 4.619 4.340 0.000 0.000 0.287 80 R C 0.123 176.376 176.300 -0.078 0.000 1.077 80 R CA -0.141 55.745 56.100 -0.357 0.000 1.034 80 R CB 0.827 30.835 30.300 -0.487 0.000 0.993 80 R HN 0.524 nan 8.270 nan 0.000 0.459 81 C N 5.569 124.877 119.300 0.013 0.000 2.523 81 C HA 0.021 4.481 4.460 0.000 0.000 0.406 81 C C 0.990 176.038 174.990 0.097 0.000 1.449 81 C CA 0.625 59.705 59.018 0.104 0.000 1.588 81 C CB -1.359 26.427 27.740 0.075 0.000 2.514 81 C HN 1.138 nan 8.230 nan 0.000 0.606 82 N N 1.121 119.922 118.700 0.169 0.000 2.778 82 N HA -0.237 4.503 4.740 0.000 0.000 0.249 82 N C -0.254 175.342 175.510 0.145 0.000 1.069 82 N CA 1.766 54.901 53.050 0.141 0.000 0.831 82 N CB -1.164 37.373 38.487 0.083 0.000 1.142 82 N HN 0.982 nan 8.380 nan 0.000 0.573 83 K N 0.090 120.599 120.400 0.183 0.000 2.143 83 K HA 0.316 4.636 4.320 0.000 0.000 0.272 83 K C -0.370 176.498 176.600 0.447 0.000 1.001 83 K CA -0.286 56.114 56.287 0.189 0.000 0.915 83 K CB 0.636 33.084 32.500 -0.087 0.000 1.047 83 K HN 0.098 nan 8.250 nan 0.000 0.458 84 T N 3.934 118.693 114.554 0.342 0.000 2.940 84 T HA 0.063 4.413 4.350 0.000 0.000 0.309 84 T C 0.365 175.330 174.700 0.441 0.000 1.056 84 T CA -0.114 62.175 62.100 0.316 0.000 1.137 84 T CB 0.173 69.164 68.868 0.205 0.000 0.976 84 T HN 0.391 nan 8.240 nan 0.000 0.547 85 L N 5.796 127.131 121.223 0.186 0.000 2.452 85 L HA 0.200 4.540 4.340 0.000 0.000 0.267 85 L C -0.686 176.141 176.870 -0.072 0.000 1.188 85 L CA -1.664 53.090 54.840 -0.144 0.000 0.821 85 L CB 0.477 42.455 42.059 -0.135 0.000 1.102 85 L HN 0.523 nan 8.230 nan 0.000 0.470 86 P HA -0.033 nan 4.420 nan 0.000 0.230 86 P C -0.346 176.939 177.300 -0.026 0.000 1.158 86 P CA 0.893 63.955 63.100 -0.064 0.000 0.769 86 P CB 0.022 31.646 31.700 -0.126 0.000 0.807 87 I N -4.817 115.729 120.570 -0.041 0.000 2.994 87 I HA 0.726 4.896 4.170 0.000 0.000 0.306 87 I C -1.075 175.077 176.117 0.059 0.000 1.195 87 I CA -2.217 59.092 61.300 0.015 0.000 1.001 87 I CB 1.437 39.444 38.000 0.012 0.000 1.244 87 I HN -0.261 nan 8.210 nan 0.000 0.437 88 A N 3.617 126.485 122.820 0.080 0.000 2.302 88 A HA 0.543 4.863 4.320 0.000 0.000 0.295 88 A C -0.494 177.197 177.584 0.179 0.000 1.235 88 A CA -0.250 51.864 52.037 0.129 0.000 0.876 88 A CB -0.386 18.676 19.000 0.102 0.000 1.133 88 A HN 0.649 nan 8.150 nan 0.000 0.533 89 F N 2.797 122.797 119.950 0.084 0.000 2.602 89 F HA 0.268 4.796 4.527 0.000 0.000 0.385 89 F C 0.500 176.434 175.800 0.224 0.000 1.063 89 F CA 0.941 58.993 58.000 0.087 0.000 1.233 89 F CB 0.392 39.368 39.000 -0.040 0.000 1.067 89 F HN 0.531 nan 8.300 nan 0.000 0.564 90 K N 4.409 124.489 120.400 -0.534 0.000 2.375 90 K HA 0.660 4.980 4.320 0.000 0.000 0.249 90 K C -1.541 174.752 176.600 -0.511 0.000 0.942 90 K CA -1.058 55.057 56.287 -0.288 0.000 0.806 90 K CB 2.575 34.991 32.500 -0.140 0.000 1.227 90 K HN 0.299 nan 8.250 nan 0.000 0.430 91 V N 2.783 122.614 119.914 -0.138 0.000 2.409 91 V HA 0.300 4.420 4.120 0.000 0.000 0.291 91 V C -0.685 175.427 176.094 0.030 0.000 1.020 91 V CA -0.882 61.385 62.300 -0.056 0.000 0.848 91 V CB 1.674 33.579 31.823 0.137 0.000 0.990 91 V HN 0.463 nan 8.190 nan 0.000 0.430 92 V N 4.493 124.434 119.914 0.044 0.000 2.370 92 V HA 0.682 4.803 4.120 0.000 0.000 0.283 92 V C 0.528 176.709 176.094 0.144 0.000 1.023 92 V CA -0.565 61.772 62.300 0.062 0.000 0.857 92 V CB 1.620 33.443 31.823 -0.000 0.000 0.985 92 V HN 0.948 nan 8.190 nan 0.000 0.443 93 A N 5.232 128.136 122.820 0.141 0.000 2.289 93 A HA 0.670 4.991 4.320 0.000 0.000 0.298 93 A C 0.751 178.275 177.584 -0.100 0.000 1.208 93 A CA -0.400 51.666 52.037 0.047 0.000 0.845 93 A CB 0.474 19.563 19.000 0.147 0.000 1.125 93 A HN 0.865 nan 8.150 nan 0.000 0.517 94 L N 3.223 124.305 121.223 -0.234 0.000 2.004 94 L HA 0.103 4.443 4.340 0.000 0.000 0.205 94 L C 1.915 178.695 176.870 -0.149 0.000 1.089 94 L CA 0.869 55.608 54.840 -0.168 0.000 0.756 94 L CB -0.873 41.074 42.059 -0.187 0.000 0.900 94 L HN 0.776 nan 8.230 nan 0.000 0.440 95 G N -0.052 108.630 108.800 -0.197 0.000 2.544 95 G HA2 0.060 4.020 3.960 0.000 0.000 0.242 95 G HA3 0.060 4.020 3.960 0.000 0.000 0.242 95 G C -0.827 174.016 174.900 -0.095 0.000 1.247 95 G CA -0.480 44.540 45.100 -0.133 0.000 0.840 95 G HN 0.215 nan 8.290 nan 0.000 0.578 96 D N -0.902 119.465 120.400 -0.054 0.000 2.629 96 D HA 0.195 4.836 4.640 0.000 0.000 0.228 96 D C 0.084 176.381 176.300 -0.006 0.000 1.127 96 D CA 0.843 54.828 54.000 -0.025 0.000 0.855 96 D CB 0.937 41.727 40.800 -0.016 0.000 1.180 96 D HN 0.101 nan 8.370 nan 0.000 0.484 97 V N 4.678 124.603 119.914 0.018 0.000 2.610 97 V HA 0.265 4.385 4.120 0.000 0.000 0.298 97 V C -2.218 173.901 176.094 0.041 0.000 1.067 97 V CA -1.431 60.900 62.300 0.051 0.000 0.894 97 V CB 2.242 34.129 31.823 0.106 0.000 1.015 97 V HN 0.512 nan 8.190 nan 0.000 0.432 98 P HA 0.120 nan 4.420 nan 0.000 0.265 98 P C -0.449 176.866 177.300 0.026 0.000 1.193 98 P CA -0.095 63.021 63.100 0.026 0.000 0.765 98 P CB 0.633 32.349 31.700 0.025 0.000 0.823 99 D N 1.533 121.941 120.400 0.014 0.000 2.478 99 D HA 0.159 4.799 4.640 0.000 0.000 0.234 99 D C 1.711 178.015 176.300 0.007 0.000 1.154 99 D CA 1.868 55.873 54.000 0.007 0.000 0.874 99 D CB -0.011 40.789 40.800 -0.000 0.000 1.198 99 D HN 0.713 nan 8.370 nan 0.000 0.455 100 G N 1.369 110.169 108.800 -0.001 0.000 2.268 100 G HA2 -0.294 3.666 3.960 0.000 0.000 0.240 100 G HA3 -0.294 3.666 3.960 0.000 0.000 0.240 100 G C 0.599 175.504 174.900 0.008 0.000 1.010 100 G CA 0.425 45.523 45.100 -0.004 0.000 0.618 100 G HN 0.624 nan 8.290 nan 0.000 0.516 101 T N 2.732 117.302 114.554 0.028 0.000 2.871 101 T HA 0.407 4.757 4.350 0.000 0.000 0.296 101 T C 0.949 175.687 174.700 0.064 0.000 0.998 101 T CA 0.156 62.292 62.100 0.059 0.000 1.162 101 T CB 0.694 69.608 68.868 0.077 0.000 0.947 101 T HN 0.398 nan 8.240 nan 0.000 0.536 102 L N 3.802 125.085 121.223 0.100 0.000 2.416 102 L HA 0.386 4.726 4.340 0.000 0.000 0.272 102 L C -0.023 176.991 176.870 0.240 0.000 1.161 102 L CA -0.526 54.381 54.840 0.112 0.000 0.845 102 L CB 0.493 42.575 42.059 0.039 0.000 1.119 102 L HN 0.333 nan 8.230 nan 0.000 0.464 103 V N 1.614 121.618 119.914 0.149 0.000 2.531 103 V HA 0.530 4.650 4.120 0.000 0.000 0.301 103 V C 0.140 176.421 176.094 0.312 0.000 1.034 103 V CA -0.556 61.864 62.300 0.199 0.000 0.865 103 V CB 1.927 33.820 31.823 0.117 0.000 0.995 103 V HN 0.912 nan 8.190 nan 0.000 0.424 104 T N 1.730 116.508 114.554 0.373 0.000 2.930 104 T HA 0.879 5.229 4.350 0.000 0.000 0.290 104 T C -0.847 173.998 174.700 0.242 0.000 1.052 104 T CA -0.756 61.560 62.100 0.359 0.000 1.017 104 T CB 2.066 71.130 68.868 0.326 0.000 1.137 104 T HN 0.346 nan 8.240 nan 0.000 0.511 105 V N 1.983 121.966 119.914 0.114 0.000 2.823 105 V HA 0.693 4.813 4.120 0.000 0.000 0.312 105 V C -0.411 175.618 176.094 -0.107 0.000 1.072 105 V CA -0.908 61.345 62.300 -0.079 0.000 0.937 105 V CB 1.898 33.505 31.823 -0.360 0.000 1.013 105 V HN 0.971 nan 8.190 nan 0.000 0.430 106 M N 2.646 122.173 119.600 -0.122 0.000 2.531 106 M HA 0.845 5.325 4.480 0.000 0.000 0.286 106 M C -0.915 175.285 176.300 -0.167 0.000 1.232 106 M CA -0.610 54.609 55.300 -0.135 0.000 0.877 106 M CB 2.603 35.158 32.600 -0.076 0.000 1.726 106 M HN 0.728 nan 8.290 nan 0.000 0.463 107 A N 1.026 123.697 122.820 -0.248 0.000 2.422 107 A HA 1.020 5.340 4.320 0.000 0.000 0.302 107 A C -0.603 176.635 177.584 -0.577 0.000 1.041 107 A CA -0.354 51.472 52.037 -0.352 0.000 0.708 107 A CB 1.901 20.694 19.000 -0.345 0.000 1.257 107 A HN 1.018 nan 8.150 nan 0.000 0.414 108 G N 0.935 109.526 108.800 -0.349 0.000 2.451 108 G HA2 0.598 4.558 3.960 0.000 0.000 0.292 108 G HA3 0.598 4.558 3.960 0.000 0.000 0.292 108 G C -1.314 173.714 174.900 0.212 0.000 1.427 108 G CA -0.026 44.997 45.100 -0.128 0.000 0.792 108 G HN 1.440 nan 8.290 nan 0.000 0.498 109 N N -1.824 117.018 118.700 0.237 0.000 3.574 109 N HA 0.339 5.080 4.740 0.000 0.000 0.340 109 N C 0.789 176.349 175.510 0.084 0.000 1.650 109 N CA 0.128 53.280 53.050 0.170 0.000 0.762 109 N CB 0.251 38.824 38.487 0.144 0.000 2.206 109 N HN 0.462 nan 8.380 nan 0.000 0.621 110 D N -0.550 119.872 120.400 0.035 0.000 2.178 110 D HA -0.140 4.500 4.640 0.000 0.000 0.202 110 D C 0.577 176.674 176.300 -0.337 0.000 0.974 110 D CA 1.375 55.372 54.000 -0.005 0.000 0.841 110 D CB 0.110 40.927 40.800 0.030 0.000 0.953 110 D HN 0.683 nan 8.370 nan 0.000 0.478 111 E N 0.441 120.464 120.200 -0.295 0.000 2.033 111 E HA -0.029 4.321 4.350 0.000 0.000 0.194 111 E C 0.711 176.998 176.600 -0.522 0.000 0.960 111 E CA -0.063 56.117 56.400 -0.367 0.000 0.842 111 E CB -0.075 29.527 29.700 -0.163 0.000 0.816 111 E HN 0.013 nan 8.360 nan 0.000 0.468 112 N N 0.804 119.389 118.700 -0.190 0.000 2.421 112 N HA -0.031 4.709 4.740 0.000 0.000 0.260 112 N C -0.185 175.290 175.510 -0.058 0.000 1.173 112 N CA 0.243 53.260 53.050 -0.056 0.000 0.960 112 N CB 0.076 38.694 38.487 0.219 0.000 1.273 112 N HN 0.155 nan 8.380 nan 0.000 0.497 113 Y N 1.020 121.349 120.300 0.049 0.000 2.293 113 Y HA -0.007 4.543 4.550 0.000 0.000 0.291 113 Y C 1.361 177.235 175.900 -0.043 0.000 1.137 113 Y CA 0.597 58.705 58.100 0.014 0.000 1.202 113 Y CB 0.225 38.691 38.460 0.011 0.000 0.990 113 Y HN 0.357 nan 8.280 nan 0.000 0.537 114 S N -0.090 115.652 115.700 0.071 0.000 2.423 114 S HA 0.675 5.145 4.470 0.000 0.000 0.213 114 S C -0.536 173.995 174.600 -0.113 0.000 1.131 114 S CA -0.753 57.419 58.200 -0.046 0.000 1.155 114 S CB -0.423 62.780 63.200 0.005 0.000 1.202 114 S HN 0.313 nan 8.310 nan 0.000 0.441 115 A N 2.764 125.408 122.820 -0.294 0.000 2.466 115 A HA 0.398 4.718 4.320 0.000 0.000 0.238 115 A C 0.385 177.878 177.584 -0.150 0.000 1.074 115 A CA -0.191 51.694 52.037 -0.253 0.000 0.774 115 A CB 0.136 18.762 19.000 -0.622 0.000 1.015 115 A HN 0.835 nan 8.150 nan 0.000 0.498 116 E N 1.149 121.317 120.200 -0.054 0.000 2.344 116 E HA 0.442 4.792 4.350 0.000 0.000 0.270 116 E C -0.990 175.568 176.600 -0.070 0.000 1.021 116 E CA -0.099 56.275 56.400 -0.045 0.000 0.887 116 E CB 0.288 29.986 29.700 -0.004 0.000 0.997 116 E HN 0.534 nan 8.360 nan 0.000 0.429 117 L N 3.469 124.627 121.223 -0.109 0.000 2.309 117 L HA 0.628 4.968 4.340 0.000 0.000 0.261 117 L C -0.269 176.532 176.870 -0.115 0.000 1.021 117 L CA -1.367 53.368 54.840 -0.175 0.000 0.823 117 L CB 1.974 43.861 42.059 -0.286 0.000 1.366 117 L HN 0.466 nan 8.230 nan 0.000 0.423 118 R N 1.835 122.260 120.500 -0.125 0.000 2.513 118 R HA 0.349 4.689 4.340 0.000 0.000 0.301 118 R C -0.879 175.393 176.300 -0.047 0.000 0.968 118 R CA -0.846 55.219 56.100 -0.058 0.000 0.872 118 R CB 1.360 31.646 30.300 -0.024 0.000 1.177 118 R HN 0.712 nan 8.270 nan 0.000 0.444 119 N N 0.827 119.526 118.700 -0.001 0.000 2.746 119 N HA -0.178 4.562 4.740 0.000 0.000 0.250 119 N C -0.291 175.298 175.510 0.132 0.000 1.055 119 N CA 1.032 54.117 53.050 0.058 0.000 0.699 119 N CB -1.015 37.514 38.487 0.070 0.000 0.919 119 N HN 0.753 nan 8.380 nan 0.000 0.548 120 A N -0.643 122.228 122.820 0.085 0.000 2.640 120 A HA 0.399 4.720 4.320 0.000 0.000 0.282 120 A C 0.426 178.207 177.584 0.327 0.000 1.357 120 A CA 0.323 52.434 52.037 0.122 0.000 0.946 120 A CB 0.340 19.303 19.000 -0.061 0.000 1.065 120 A HN 0.226 nan 8.150 nan 0.000 0.541 121 T N -0.138 114.611 114.554 0.325 0.000 2.933 121 T HA 0.728 5.078 4.350 0.000 0.000 0.305 121 T C -0.437 174.187 174.700 -0.127 0.000 1.092 121 T CA 0.157 62.356 62.100 0.165 0.000 1.008 121 T CB 1.809 70.705 68.868 0.046 0.000 1.102 121 T HN 0.862 nan 8.240 nan 0.000 0.469 122 A N 1.409 124.010 122.820 -0.364 0.000 2.588 122 A HA 0.994 5.314 4.320 0.000 0.000 0.290 122 A C -1.623 175.782 177.584 -0.298 0.000 1.136 122 A CA -0.815 50.897 52.037 -0.541 0.000 0.681 122 A CB 1.092 19.336 19.000 -1.260 0.000 1.282 122 A HN 1.244 nan 8.150 nan 0.000 0.421 123 A N 0.743 123.424 122.820 -0.231 0.000 2.355 123 A HA 0.687 5.007 4.320 0.000 0.000 0.317 123 A C -0.209 177.316 177.584 -0.099 0.000 1.094 123 A CA -0.571 51.394 52.037 -0.119 0.000 0.764 123 A CB 0.716 19.667 19.000 -0.082 0.000 1.230 123 A HN 0.775 nan 8.150 nan 0.000 0.448 124 M N 1.898 121.471 119.600 -0.045 0.000 2.239 124 M HA 0.196 4.676 4.480 0.000 0.000 0.348 124 M C 0.057 176.346 176.300 -0.018 0.000 1.239 124 M CA 0.826 56.116 55.300 -0.017 0.000 1.114 124 M CB 0.218 32.834 32.600 0.026 0.000 1.641 124 M HN 0.707 nan 8.290 nan 0.000 0.453 125 K N 3.961 124.350 120.400 -0.019 0.000 2.687 125 K HA 0.191 4.511 4.320 0.000 0.000 0.249 125 K C -0.793 175.802 176.600 -0.010 0.000 0.994 125 K CA -0.328 55.950 56.287 -0.016 0.000 0.913 125 K CB 0.685 33.169 32.500 -0.026 0.000 1.202 125 K HN 0.731 nan 8.250 nan 0.000 0.460 126 N N 4.679 123.377 118.700 -0.004 0.000 2.727 126 N HA -0.169 4.571 4.740 0.000 0.000 0.251 126 N C -0.636 174.874 175.510 -0.001 0.000 1.040 126 N CA 1.219 54.267 53.050 -0.004 0.000 0.712 126 N CB -0.559 37.923 38.487 -0.007 0.000 0.912 126 N HN 0.864 nan 8.380 nan 0.000 0.545 127 Q N -4.527 115.278 119.800 0.009 0.000 2.284 127 Q HA -0.212 4.128 4.340 0.000 0.000 0.205 127 Q C -0.361 175.655 176.000 0.028 0.000 0.682 127 Q CA 1.320 57.135 55.803 0.020 0.000 1.401 127 Q CB -1.694 27.045 28.738 0.002 0.000 1.643 127 Q HN 0.489 nan 8.270 nan 0.000 0.717 128 V N 0.177 120.098 119.914 0.011 0.000 2.487 128 V HA 0.772 4.892 4.120 0.000 0.000 0.298 128 V C -0.084 175.999 176.094 -0.019 0.000 1.028 128 V CA -0.288 62.013 62.300 0.002 0.000 0.860 128 V CB 1.978 33.794 31.823 -0.011 0.000 0.991 128 V HN 0.224 nan 8.190 nan 0.000 0.427 129 A N 5.178 127.985 122.820 -0.021 0.000 2.273 129 A HA 0.650 4.971 4.320 0.000 0.000 0.320 129 A C -0.003 177.508 177.584 -0.122 0.000 1.358 129 A CA -0.555 51.418 52.037 -0.107 0.000 0.910 129 A CB 0.276 19.212 19.000 -0.107 0.000 1.159 129 A HN 0.814 nan 8.150 nan 0.000 0.526 130 R N 2.980 123.395 120.500 -0.142 0.000 2.202 130 R HA 0.461 4.801 4.340 0.000 0.000 0.334 130 R C -1.479 174.754 176.300 -0.111 0.000 1.036 130 R CA -0.315 55.756 56.100 -0.048 0.000 0.878 130 R CB 0.244 30.530 30.300 -0.023 0.000 1.067 130 R HN 0.528 nan 8.270 nan 0.000 0.457 131 F N 2.861 122.849 119.950 0.062 0.000 2.427 131 F HA 0.157 4.685 4.527 0.000 0.000 0.352 131 F C 0.829 176.670 175.800 0.070 0.000 1.100 131 F CA -0.495 57.561 58.000 0.093 0.000 1.191 131 F CB 0.883 39.996 39.000 0.189 0.000 1.128 131 F HN 0.505 nan 8.300 nan 0.000 0.533 132 N N 2.645 121.443 118.700 0.164 0.000 2.469 132 N HA 0.137 4.877 4.740 0.000 0.000 0.239 132 N C -0.745 174.836 175.510 0.119 0.000 1.053 132 N CA -0.054 53.061 53.050 0.109 0.000 0.937 132 N CB 0.080 38.596 38.487 0.049 0.000 1.163 132 N HN 0.572 nan 8.380 nan 0.000 0.509 133 D N 1.848 122.320 120.400 0.121 0.000 2.746 133 D HA -0.225 4.415 4.640 0.000 0.000 0.241 133 D C -0.975 175.374 176.300 0.082 0.000 1.140 133 D CA 0.336 54.396 54.000 0.100 0.000 0.707 133 D CB -0.871 39.975 40.800 0.077 0.000 1.034 133 D HN 0.542 nan 8.370 nan 0.000 0.423 134 L N 1.061 122.336 121.223 0.087 0.000 2.455 134 L HA 0.427 4.767 4.340 0.000 0.000 0.272 134 L C 0.175 176.980 176.870 -0.109 0.000 1.174 134 L CA 0.630 55.441 54.840 -0.050 0.000 0.869 134 L CB 0.574 42.541 42.059 -0.153 0.000 1.130 134 L HN 0.264 nan 8.230 nan 0.000 0.474 135 R N 3.984 124.372 120.500 -0.187 0.000 2.621 135 R HA 0.450 4.790 4.340 0.000 0.000 0.284 135 R C -1.538 174.627 176.300 -0.224 0.000 0.998 135 R CA -0.659 55.397 56.100 -0.073 0.000 0.895 135 R CB 1.361 31.691 30.300 0.049 0.000 1.195 135 R HN 0.511 nan 8.270 nan 0.000 0.450 136 F N 3.017 123.005 119.950 0.062 0.000 2.390 136 F HA 0.183 4.710 4.527 0.000 0.000 0.361 136 F C 1.171 177.034 175.800 0.106 0.000 1.124 136 F CA -0.439 57.605 58.000 0.072 0.000 1.149 136 F CB 1.197 40.283 39.000 0.144 0.000 1.160 136 F HN 0.256 nan 8.300 nan 0.000 0.501 137 V N 2.440 122.452 119.914 0.164 0.000 2.500 137 V HA 0.091 4.211 4.120 0.000 0.000 0.243 137 V C 1.593 177.781 176.094 0.158 0.000 1.039 137 V CA 0.933 63.311 62.300 0.131 0.000 1.053 137 V CB -0.663 31.195 31.823 0.059 0.000 0.695 137 V HN 0.809 nan 8.190 nan 0.000 0.463 138 G N 1.554 110.457 108.800 0.171 0.000 2.442 138 G HA2 0.384 4.344 3.960 0.000 0.000 0.249 138 G HA3 0.384 4.344 3.960 0.000 0.000 0.249 138 G C 0.022 175.142 174.900 0.366 0.000 1.263 138 G CA -0.432 44.793 45.100 0.209 0.000 0.846 138 G HN 0.585 nan 8.290 nan 0.000 0.555 139 R N 0.214 120.865 120.500 0.251 0.000 2.500 139 R HA 0.466 4.806 4.340 0.000 0.000 0.277 139 R C 0.782 177.103 176.300 0.034 0.000 1.026 139 R CA -0.108 56.077 56.100 0.141 0.000 1.058 139 R CB 1.242 31.570 30.300 0.046 0.000 1.078 139 R HN 0.425 nan 8.270 nan 0.000 0.509 140 S N 0.817 116.251 115.700 -0.443 0.000 2.575 140 S HA 0.170 4.640 4.470 0.000 0.000 0.215 140 S C 1.220 175.616 174.600 -0.341 0.000 0.966 140 S CA -0.098 57.643 58.200 -0.765 0.000 0.911 140 S CB -0.310 62.005 63.200 -1.476 0.000 0.780 140 S HN 1.115 nan 8.310 nan 0.000 0.514 141 G N 2.996 111.670 108.800 -0.211 0.000 2.594 141 G HA2 -0.373 3.588 3.960 0.000 0.000 0.297 141 G HA3 -0.373 3.588 3.960 0.000 0.000 0.297 141 G C 0.577 175.383 174.900 -0.157 0.000 1.273 141 G CA 0.436 45.454 45.100 -0.137 0.000 0.974 141 G HN 0.487 nan 8.290 nan 0.000 0.552 142 R N 1.214 121.644 120.500 -0.116 0.000 2.307 142 R HA 0.222 4.563 4.340 0.000 0.000 0.199 142 R C 1.888 178.116 176.300 -0.120 0.000 1.000 142 R CA 0.471 56.505 56.100 -0.110 0.000 1.023 142 R CB -0.298 29.956 30.300 -0.076 0.000 0.908 142 R HN 0.662 nan 8.270 nan 0.000 0.473 143 G N 1.071 109.791 108.800 -0.134 0.000 2.570 143 G HA2 0.288 4.248 3.960 0.000 0.000 0.276 143 G HA3 0.288 4.248 3.960 0.000 0.000 0.276 143 G C -0.224 174.582 174.900 -0.156 0.000 1.346 143 G CA -0.395 44.629 45.100 -0.127 0.000 1.034 143 G HN 0.273 nan 8.290 nan 0.000 0.512 144 K N -0.434 119.892 120.400 -0.124 0.000 2.336 144 K HA 0.474 4.794 4.320 0.000 0.000 0.262 144 K C 1.046 177.528 176.600 -0.197 0.000 0.992 144 K CA 0.322 56.537 56.287 -0.120 0.000 0.927 144 K CB -0.180 32.288 32.500 -0.054 0.000 0.956 144 K HN 1.529 nan 8.250 nan 0.000 0.495 145 S N 0.481 116.066 115.700 -0.191 0.000 2.576 145 S HA 0.503 4.973 4.470 0.000 0.000 0.276 145 S C 0.013 174.521 174.600 -0.154 0.000 1.339 145 S CA -0.735 57.308 58.200 -0.263 0.000 1.039 145 S CB -0.020 63.056 63.200 -0.208 0.000 0.902 145 S HN 0.375 nan 8.310 nan 0.000 0.516 146 F N 1.449 121.316 119.950 -0.138 0.000 2.589 146 F HA 0.226 4.753 4.527 0.000 0.000 0.352 146 F C 1.494 177.204 175.800 -0.150 0.000 1.168 146 F CA -0.206 57.725 58.000 -0.116 0.000 1.353 146 F CB -0.078 38.864 39.000 -0.097 0.000 1.116 146 F HN 0.552 nan 8.300 nan 0.000 0.608 147 T N 4.342 118.967 114.554 0.117 0.000 2.794 147 T HA 0.484 4.834 4.350 0.000 0.000 0.280 147 T C -0.092 174.557 174.700 -0.085 0.000 0.987 147 T CA -0.633 61.424 62.100 -0.071 0.000 0.993 147 T CB 0.733 69.529 68.868 -0.119 0.000 0.939 147 T HN 0.257 nan 8.240 nan 0.000 0.449 148 L N 2.996 124.153 121.223 -0.110 0.000 2.305 148 L HA 0.406 4.746 4.340 0.000 0.000 0.281 148 L C 0.356 177.203 176.870 -0.038 0.000 1.085 148 L CA -0.391 54.425 54.840 -0.041 0.000 0.813 148 L CB 1.163 43.260 42.059 0.063 0.000 1.157 148 L HN 0.604 nan 8.230 nan 0.000 0.436 149 T N 4.878 119.401 114.554 -0.052 0.000 2.842 149 T HA 0.494 4.844 4.350 0.000 0.000 0.308 149 T C -0.059 174.616 174.700 -0.040 0.000 1.041 149 T CA -0.265 61.806 62.100 -0.048 0.000 0.964 149 T CB 0.465 69.301 68.868 -0.052 0.000 0.972 149 T HN 0.259 nan 8.240 nan 0.000 0.460 150 I N 3.400 123.947 120.570 -0.037 0.000 2.315 150 I HA 0.318 4.488 4.170 0.000 0.000 0.291 150 I C 0.305 176.322 176.117 -0.167 0.000 1.006 150 I CA -0.401 60.864 61.300 -0.059 0.000 1.265 150 I CB 1.312 39.284 38.000 -0.046 0.000 1.387 150 I HN 0.449 nan 8.210 nan 0.000 0.475 151 T N 5.792 120.246 114.554 -0.166 0.000 2.786 151 T HA 0.386 4.736 4.350 0.000 0.000 0.283 151 T C -0.241 174.211 174.700 -0.413 0.000 0.992 151 T CA -0.471 61.417 62.100 -0.353 0.000 0.954 151 T CB 1.634 70.246 68.868 -0.427 0.000 0.934 151 T HN 0.139 nan 8.240 nan 0.000 0.440 152 V N 4.378 124.001 119.914 -0.486 0.000 2.350 152 V HA 0.324 4.444 4.120 0.000 0.000 0.276 152 V C -0.317 175.579 176.094 -0.331 0.000 1.028 152 V CA -0.691 61.422 62.300 -0.312 0.000 0.860 152 V CB 0.270 31.899 31.823 -0.323 0.000 0.990 152 V HN 0.858 nan 8.190 nan 0.000 0.453 153 F N 4.263 124.205 119.950 -0.013 0.000 2.659 153 F HA 0.206 4.733 4.527 0.000 0.000 0.360 153 F C 1.484 177.295 175.800 0.018 0.000 1.218 153 F CA -0.274 57.728 58.000 0.003 0.000 1.317 153 F CB -0.340 38.659 39.000 -0.002 0.000 1.697 153 F HN 0.591 nan 8.300 nan 0.000 0.637 154 T N -2.351 112.250 114.554 0.078 0.000 2.888 154 T HA 0.379 4.729 4.350 0.000 0.000 0.283 154 T C 0.039 174.783 174.700 0.073 0.000 1.013 154 T CA -1.098 61.051 62.100 0.083 0.000 0.938 154 T CB 1.057 69.969 68.868 0.073 0.000 1.298 154 T HN 0.151 nan 8.240 nan 0.000 0.580 155 N N 2.618 121.353 118.700 0.059 0.000 2.524 155 N HA 0.371 5.111 4.740 0.000 0.000 0.261 155 N C -2.219 173.313 175.510 0.036 0.000 0.998 155 N CA -0.852 52.228 53.050 0.051 0.000 0.915 155 N CB 1.467 39.983 38.487 0.049 0.000 1.187 155 N HN 0.650 nan 8.380 nan 0.000 0.507 156 P HA 0.439 nan 4.420 nan 0.000 0.275 156 P C -2.808 174.496 177.300 0.008 0.000 1.266 156 P CA -1.059 62.057 63.100 0.026 0.000 0.793 156 P CB -0.090 31.621 31.700 0.018 0.000 1.074 157 P HA 0.164 nan 4.420 nan 0.000 0.270 157 P C -0.646 176.590 177.300 -0.107 0.000 1.223 157 P CA 0.174 63.190 63.100 -0.141 0.000 0.785 157 P CB 0.335 31.865 31.700 -0.282 0.000 0.923 158 Q N 0.265 119.985 119.800 -0.133 0.000 2.333 158 Q HA 0.547 4.887 4.340 0.000 0.000 0.267 158 Q C -1.193 174.712 176.000 -0.159 0.000 1.012 158 Q CA -0.906 54.879 55.803 -0.030 0.000 0.824 158 Q CB 1.967 30.815 28.738 0.182 0.000 1.290 158 Q HN 0.145 nan 8.270 nan 0.000 0.449 159 V N 1.274 121.138 119.914 -0.084 0.000 2.540 159 V HA 0.800 4.920 4.120 0.000 0.000 0.302 159 V C -0.720 175.354 176.094 -0.034 0.000 1.035 159 V CA -0.714 61.518 62.300 -0.114 0.000 0.873 159 V CB 1.640 33.415 31.823 -0.081 0.000 0.992 159 V HN 0.834 nan 8.190 nan 0.000 0.428 160 A N 3.097 125.875 122.820 -0.070 0.000 2.356 160 A HA 0.874 5.194 4.320 0.000 0.000 0.310 160 A C 0.004 177.603 177.584 0.025 0.000 1.075 160 A CA -0.442 51.611 52.037 0.026 0.000 0.746 160 A CB 1.542 20.569 19.000 0.044 0.000 1.221 160 A HN 0.908 nan 8.150 nan 0.000 0.443 161 T N -1.186 113.405 114.554 0.061 0.000 2.952 161 T HA 0.660 5.010 4.350 0.000 0.000 0.286 161 T C -0.982 173.789 174.700 0.119 0.000 1.024 161 T CA -0.550 61.559 62.100 0.015 0.000 1.029 161 T CB 1.442 70.265 68.868 -0.076 0.000 1.094 161 T HN 1.028 nan 8.240 nan 0.000 0.515 162 Y N 1.660 121.881 120.300 -0.131 0.000 2.422 162 Y HA 0.352 4.902 4.550 0.000 0.000 0.344 162 Y C -1.072 174.767 175.900 -0.101 0.000 1.097 162 Y CA -1.715 56.371 58.100 -0.023 0.000 1.307 162 Y CB -0.197 38.284 38.460 0.036 0.000 1.102 162 Y HN 0.899 nan 8.280 nan 0.000 0.520 163 H N 3.770 122.938 119.070 0.164 0.000 2.615 163 H HA 0.496 5.052 4.556 0.000 0.000 0.363 163 H C 0.273 175.557 175.328 -0.074 0.000 1.148 163 H CA 0.515 56.580 56.048 0.029 0.000 1.401 163 H CB 0.602 30.398 29.762 0.057 0.000 1.461 163 H HN 0.536 nan 8.280 nan 0.000 0.588 164 R N 0.398 120.907 120.500 0.015 0.000 3.516 164 R HA -0.266 4.074 4.340 0.000 0.000 0.271 164 R C 0.836 176.994 176.300 -0.235 0.000 1.098 164 R CA 0.393 56.450 56.100 -0.071 0.000 0.732 164 R CB -1.785 28.511 30.300 -0.007 0.000 1.152 164 R HN 0.729 nan 8.270 nan 0.000 0.455 165 A N 0.511 123.066 122.820 -0.442 0.000 1.872 165 A HA 0.171 4.491 4.320 0.000 0.000 0.214 165 A C 1.146 178.459 177.584 -0.451 0.000 1.187 165 A CA 1.424 52.971 52.037 -0.818 0.000 0.614 165 A CB 0.329 18.692 19.000 -1.061 0.000 0.826 165 A HN 0.464 nan 8.150 nan 0.000 0.442 166 I N -1.831 118.538 120.570 -0.335 0.000 2.785 166 I HA 0.309 4.479 4.170 0.000 0.000 0.293 166 I C -1.450 174.491 176.117 -0.293 0.000 1.446 166 I CA -0.772 60.341 61.300 -0.312 0.000 1.028 166 I CB 1.822 39.520 38.000 -0.504 0.000 1.349 166 I HN 0.080 nan 8.210 nan 0.000 0.438 167 K N 7.818 128.073 120.400 -0.241 0.000 2.183 167 K HA 0.566 4.886 4.320 0.000 0.000 0.274 167 K C -1.499 175.002 176.600 -0.166 0.000 1.009 167 K CA -0.616 55.484 56.287 -0.311 0.000 0.888 167 K CB 1.083 33.346 32.500 -0.394 0.000 1.078 167 K HN 0.483 nan 8.250 nan 0.000 0.459 168 I N 4.651 125.069 120.570 -0.253 0.000 2.410 168 I HA 0.182 4.352 4.170 0.000 0.000 0.286 168 I C 0.087 176.184 176.117 -0.034 0.000 1.009 168 I CA -0.427 60.847 61.300 -0.043 0.000 1.111 168 I CB 1.240 39.267 38.000 0.044 0.000 1.262 168 I HN 0.775 nan 8.210 nan 0.000 0.443 169 T N 1.840 116.448 114.554 0.089 0.000 2.907 169 T HA 0.530 4.880 4.350 0.000 0.000 0.290 169 T C 1.116 175.836 174.700 0.032 0.000 1.066 169 T CA -0.657 61.480 62.100 0.062 0.000 1.012 169 T CB 2.201 71.160 68.868 0.151 0.000 1.184 169 T HN 0.109 nan 8.240 nan 0.000 0.522 170 V N 0.896 120.816 119.914 0.010 0.000 2.407 170 V HA -0.107 4.013 4.120 0.000 0.000 0.248 170 V C 1.958 178.024 176.094 -0.046 0.000 1.055 170 V CA 1.981 64.275 62.300 -0.010 0.000 1.049 170 V CB -0.635 31.182 31.823 -0.009 0.000 0.662 170 V HN 0.869 nan 8.190 nan 0.000 0.455 171 D N -0.789 119.579 120.400 -0.053 0.000 2.301 171 D HA 0.269 4.909 4.640 0.000 0.000 0.206 171 D C 1.311 177.492 176.300 -0.199 0.000 0.979 171 D CA 1.206 55.144 54.000 -0.103 0.000 0.874 171 D CB 0.416 41.171 40.800 -0.076 0.000 0.968 171 D HN 0.481 nan 8.370 nan 0.000 0.510 172 G N 1.924 110.597 108.800 -0.212 0.000 2.750 172 G HA2 -0.205 3.755 3.960 0.000 0.000 0.228 172 G HA3 -0.205 3.755 3.960 0.000 0.000 0.228 172 G C -2.433 172.025 174.900 -0.737 0.000 1.367 172 G CA -0.393 44.384 45.100 -0.537 0.000 0.871 172 G HN 0.076 nan 8.290 nan 0.000 0.560 173 P HA 0.352 nan 4.420 nan 0.000 0.286 173 P C 0.135 177.275 177.300 -0.266 0.000 1.293 173 P CA -0.100 62.714 63.100 -0.477 0.000 0.770 173 P CB 0.639 32.155 31.700 -0.307 0.000 1.206 174 R N -1.286 119.128 120.500 -0.144 0.000 3.024 174 R HA 0.281 4.622 4.340 0.000 0.000 0.224 174 R C 1.125 177.380 176.300 -0.075 0.000 1.490 174 R CA -0.651 55.387 56.100 -0.103 0.000 1.057 174 R CB 0.094 30.356 30.300 -0.062 0.000 1.723 174 R HN 0.483 nan 8.270 nan 0.000 0.520 175 E N -0.694 119.474 120.200 -0.054 0.000 3.668 175 E HA -0.355 3.995 4.350 0.000 0.000 0.379 175 E C -1.231 175.353 176.600 -0.028 0.000 1.449 175 E CA 1.442 57.822 56.400 -0.033 0.000 1.618 175 E CB -2.805 26.885 29.700 -0.017 0.000 1.529 175 E HN 0.541 nan 8.360 nan 0.000 0.352 176 P HA -0.298 nan 4.420 nan 0.000 0.239 176 P C 0.849 178.152 177.300 0.005 0.000 0.787 176 P CA 3.115 66.223 63.100 0.013 0.000 1.114 176 P CB -0.091 31.635 31.700 0.042 0.000 0.735 177 R N -5.424 115.076 120.500 0.000 0.000 4.791 177 R HA 0.649 4.989 4.340 0.000 0.000 0.145 177 R C -0.373 175.918 176.300 -0.014 0.000 0.846 177 R CA -0.169 55.921 56.100 -0.016 0.000 0.520 177 R CB -0.191 30.125 30.300 0.027 0.000 1.968 177 R HN 0.343 nan 8.270 nan 0.000 0.343 178 R N 0.000 120.579 120.500 0.132 0.000 2.786 178 R HA 0.000 4.340 4.340 0.000 0.000 0.208 178 R CA 0.000 56.324 56.100 0.373 0.000 0.921 178 R CB 0.000 nan 30.300 nan 0.000 0.687 178 R HN 0.000 nan 8.270 nan 0.000 0.535