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 3cfh_1_H DATA FIRST_RESID 66 DATA SEQUENCE SKTFIKYVSG IPDYFKQSFP EGFTWERTTT YEDGGFLTAH QDTSLDGDXL DATA SEQUENCE VYKVKILGNN FPADGPVMQN KAGGWEPGCE ILYEVDGVLC GQSLMALKCP DATA SEQUENCE GGRHLNCRLH TTYRSKKPAS ALKMPEFHFE DHRIEVKEVQ KGKHYEQYEA DATA SEQUENCE AVARYXDAAP SKLGHH 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 66 S HA 0.000 nan 4.470 nan 0.000 0.327 66 S C 0.000 174.722 174.600 0.203 0.000 1.055 66 S CA 0.000 58.300 58.200 0.166 0.000 1.107 66 S CB 0.000 63.444 63.200 0.406 0.000 0.593 67 K N 1.064 121.465 120.400 0.003 0.000 2.504 67 K HA 0.064 4.384 4.320 0.001 0.000 0.195 67 K C 1.566 178.024 176.600 -0.236 0.000 1.036 67 K CA 0.821 56.849 56.287 -0.431 0.000 0.984 67 K CB -0.351 31.298 32.500 -1.419 0.000 0.788 67 K HN 0.605 nan 8.250 nan 0.000 0.488 68 T N 0.368 115.001 114.554 0.132 0.000 2.995 68 T HA -0.009 4.342 4.350 0.001 0.000 0.269 68 T C 0.504 175.079 174.700 -0.207 0.000 1.091 68 T CA 0.635 62.765 62.100 0.050 0.000 1.128 68 T CB -0.142 68.726 68.868 0.001 0.000 0.891 68 T HN 0.047 nan 8.240 nan 0.000 0.492 69 F N 2.004 122.028 119.950 0.123 0.000 2.509 69 F HA 0.500 5.027 4.527 0.000 0.000 0.344 69 F C -0.019 175.792 175.800 0.018 0.000 1.197 69 F CA -0.855 57.192 58.000 0.077 0.000 1.294 69 F CB -0.385 38.656 39.000 0.068 0.000 1.643 69 F HN -0.021 nan 8.300 nan 0.000 0.596 70 I N 1.459 122.113 120.570 0.139 0.000 2.619 70 I HA 0.257 4.427 4.170 0.001 0.000 0.292 70 I C -0.323 175.840 176.117 0.076 0.000 1.100 70 I CA -1.112 60.206 61.300 0.029 0.000 1.043 70 I CB 2.341 40.311 38.000 -0.051 0.000 1.239 70 I HN 0.095 nan 8.210 nan 0.000 0.420 71 K N 5.761 126.138 120.400 -0.039 0.000 2.284 71 K HA 0.283 4.604 4.320 0.001 0.000 0.287 71 K C -1.585 174.959 176.600 -0.094 0.000 1.081 71 K CA -0.274 56.010 56.287 -0.005 0.000 0.910 71 K CB 0.379 32.862 32.500 -0.027 0.000 1.088 71 K HN 0.422 nan 8.250 nan 0.000 0.478 72 Y N 3.284 123.543 120.300 -0.069 0.000 2.383 72 Y HA 0.116 4.666 4.550 0.000 0.000 0.344 72 Y C 0.600 176.436 175.900 -0.108 0.000 0.986 72 Y CA -0.485 57.547 58.100 -0.114 0.000 1.175 72 Y CB 1.162 39.545 38.460 -0.129 0.000 1.152 72 Y HN 0.297 nan 8.280 nan 0.000 0.511 73 V N -0.545 119.342 119.914 -0.046 0.000 3.193 73 V HA 0.602 4.722 4.120 0.001 0.000 0.320 73 V C 0.571 176.623 176.094 -0.070 0.000 1.112 73 V CA -0.855 61.421 62.300 -0.040 0.000 1.026 73 V CB 1.464 33.260 31.823 -0.044 0.000 1.128 73 V HN 0.822 nan 8.190 nan 0.000 0.452 74 S N 0.601 116.292 115.700 -0.015 0.000 3.445 74 S HA -0.154 4.316 4.470 0.001 0.000 0.319 74 S C 1.359 175.976 174.600 0.028 0.000 1.209 74 S CA 1.615 59.833 58.200 0.030 0.000 0.934 74 S CB -1.796 61.456 63.200 0.086 0.000 0.999 74 S HN 2.810 nan 8.310 nan 0.000 0.582 75 G N 0.040 108.840 108.800 0.001 0.000 2.179 75 G HA2 -0.314 3.646 3.960 0.001 0.000 0.257 75 G HA3 -0.314 3.646 3.960 0.001 0.000 0.257 75 G C 0.011 174.891 174.900 -0.033 0.000 1.010 75 G CA 0.260 45.360 45.100 -0.001 0.000 0.736 75 G HN 0.792 nan 8.290 nan 0.000 0.513 76 I N 1.623 122.136 120.570 -0.096 0.000 2.533 76 I HA 0.186 4.356 4.170 0.001 0.000 0.284 76 I C -1.469 174.553 176.117 -0.158 0.000 1.109 76 I CA -1.794 59.409 61.300 -0.162 0.000 1.412 76 I CB 0.698 38.484 38.000 -0.358 0.000 1.396 76 I HN -0.079 nan 8.210 nan 0.000 0.543 77 P HA -0.049 nan 4.420 nan 0.000 0.265 77 P C -0.700 176.327 177.300 -0.456 0.000 1.193 77 P CA -0.034 62.924 63.100 -0.236 0.000 0.765 77 P CB 0.414 32.036 31.700 -0.129 0.000 0.823 78 D N 2.262 122.307 120.400 -0.593 0.000 2.456 78 D HA 0.021 4.661 4.640 0.001 0.000 0.219 78 D C 0.654 176.689 176.300 -0.443 0.000 1.126 78 D CA -0.432 53.044 54.000 -0.873 0.000 0.890 78 D CB 0.021 40.332 40.800 -0.816 0.000 1.025 78 D HN 0.321 nan 8.370 nan 0.000 0.511 79 Y N 3.816 123.770 120.300 -0.578 0.000 2.207 79 Y HA -0.245 4.305 4.550 0.001 0.000 0.287 79 Y C 1.056 176.522 175.900 -0.724 0.000 1.156 79 Y CA 1.767 59.471 58.100 -0.660 0.000 1.182 79 Y CB -0.086 37.849 38.460 -0.876 0.000 0.979 79 Y HN 0.340 nan 8.280 nan 0.000 0.521 80 F N -0.220 119.507 119.950 -0.371 0.000 2.179 80 F HA -0.012 4.516 4.527 0.000 0.000 0.292 80 F C 2.267 177.915 175.800 -0.254 0.000 1.089 80 F CA 1.262 58.923 58.000 -0.566 0.000 1.295 80 F CB -0.659 38.005 39.000 -0.559 0.000 1.041 80 F HN -0.227 nan 8.300 nan 0.000 0.487 81 K N 0.223 120.678 120.400 0.092 0.000 2.097 81 K HA -0.168 4.153 4.320 0.001 0.000 0.205 81 K C 1.950 178.604 176.600 0.091 0.000 1.050 81 K CA 1.209 57.624 56.287 0.213 0.000 0.938 81 K CB -0.356 32.192 32.500 0.081 0.000 0.718 81 K HN 0.369 nan 8.250 nan 0.000 0.442 82 Q N 0.181 119.915 119.800 -0.110 0.000 2.291 82 Q HA -0.087 4.253 4.340 0.001 0.000 0.206 82 Q C 1.766 177.658 176.000 -0.181 0.000 0.976 82 Q CA 1.077 56.792 55.803 -0.146 0.000 0.875 82 Q CB 0.101 28.708 28.738 -0.217 0.000 0.927 82 Q HN 0.190 nan 8.270 nan 0.000 0.450 83 S N -0.099 115.423 115.700 -0.296 0.000 2.461 83 S HA 0.020 4.490 4.470 0.001 0.000 0.228 83 S C 0.210 174.649 174.600 -0.267 0.000 1.005 83 S CA 0.197 58.186 58.200 -0.353 0.000 0.942 83 S CB 0.046 62.986 63.200 -0.433 0.000 0.776 83 S HN 0.156 nan 8.310 nan 0.000 0.514 84 F N 2.391 122.362 119.950 0.034 0.000 2.410 84 F HA 0.260 4.787 4.527 0.001 0.000 0.334 84 F C -0.949 174.852 175.800 0.001 0.000 1.134 84 F CA -2.164 55.855 58.000 0.032 0.000 1.227 84 F CB -0.022 39.001 39.000 0.039 0.000 1.194 84 F HN -0.060 nan 8.300 nan 0.000 0.571 85 P HA -0.071 nan 4.420 nan 0.000 0.229 85 P C 0.754 178.185 177.300 0.218 0.000 1.160 85 P CA 1.021 64.269 63.100 0.246 0.000 0.777 85 P CB 0.239 32.011 31.700 0.120 0.000 0.814 86 E N 0.382 120.640 120.200 0.097 0.000 2.085 86 E HA 0.071 4.421 4.350 0.001 0.000 0.194 86 E C 1.426 178.032 176.600 0.010 0.000 0.994 86 E CA 1.558 57.980 56.400 0.037 0.000 0.801 86 E CB -0.804 28.891 29.700 -0.009 0.000 0.743 86 E HN 0.369 nan 8.360 nan 0.000 0.453 87 G N -0.781 107.946 108.800 -0.123 0.000 2.587 87 G HA2 -0.029 3.931 3.960 0.001 0.000 0.212 87 G HA3 -0.029 3.931 3.960 0.001 0.000 0.212 87 G C -0.541 174.264 174.900 -0.159 0.000 1.327 87 G CA -0.472 44.434 45.100 -0.324 0.000 0.898 87 G HN 0.407 nan 8.290 nan 0.000 0.551 88 F N -2.292 117.566 119.950 -0.153 0.000 2.711 88 F HA 0.893 5.421 4.527 0.000 0.000 0.313 88 F C 0.026 175.857 175.800 0.051 0.000 1.141 88 F CA -0.307 57.670 58.000 -0.038 0.000 0.941 88 F CB 1.337 40.341 39.000 0.005 0.000 1.349 88 F HN 1.283 nan 8.300 nan 0.000 0.464 89 T N -1.200 113.543 114.554 0.316 0.000 2.930 89 T HA 0.745 5.096 4.350 0.001 0.000 0.290 89 T C -1.398 173.541 174.700 0.399 0.000 1.052 89 T CA -0.604 61.570 62.100 0.124 0.000 1.017 89 T CB 2.223 71.102 68.868 0.017 0.000 1.137 89 T HN 1.245 nan 8.240 nan 0.000 0.511 90 W N 0.990 122.335 121.300 0.074 0.000 3.031 90 W HA 0.743 5.403 4.660 0.000 0.000 0.337 90 W C -1.377 175.075 176.519 -0.112 0.000 1.187 90 W CA -1.048 56.316 57.345 0.033 0.000 1.166 90 W CB 1.219 30.760 29.460 0.135 0.000 1.437 90 W HN 1.024 nan 8.180 nan 0.000 0.551 91 E N 2.140 122.520 120.200 0.301 0.000 2.314 91 E HA 0.749 5.100 4.350 0.001 0.000 0.272 91 E C -1.628 175.130 176.600 0.262 0.000 0.884 91 E CA -1.167 55.374 56.400 0.234 0.000 0.753 91 E CB 3.484 33.291 29.700 0.179 0.000 1.213 91 E HN 0.560 nan 8.360 nan 0.000 0.432 92 R N 1.293 121.962 120.500 0.282 0.000 2.604 92 R HA 0.371 4.711 4.340 0.001 0.000 0.270 92 R C -1.633 174.781 176.300 0.189 0.000 1.052 92 R CA -0.377 55.846 56.100 0.205 0.000 0.902 92 R CB 2.632 33.060 30.300 0.213 0.000 1.233 92 R HN 0.669 nan 8.270 nan 0.000 0.455 93 T N 2.347 117.000 114.554 0.165 0.000 2.792 93 T HA 0.353 4.704 4.350 0.001 0.000 0.280 93 T C -0.859 173.985 174.700 0.241 0.000 0.990 93 T CA -0.355 61.863 62.100 0.196 0.000 0.960 93 T CB 1.697 70.649 68.868 0.140 0.000 0.939 93 T HN 0.445 nan 8.240 nan 0.000 0.439 94 T N 3.267 117.959 114.554 0.231 0.000 2.758 94 T HA 0.499 4.849 4.350 0.001 0.000 0.285 94 T C 0.404 175.193 174.700 0.148 0.000 0.981 94 T CA -0.746 61.436 62.100 0.136 0.000 0.965 94 T CB 0.710 69.620 68.868 0.070 0.000 0.927 94 T HN 0.701 nan 8.240 nan 0.000 0.448 95 T N 1.722 116.303 114.554 0.045 0.000 2.749 95 T HA 0.553 4.903 4.350 0.001 0.000 0.287 95 T C -0.563 174.004 174.700 -0.222 0.000 0.970 95 T CA -0.695 61.333 62.100 -0.120 0.000 0.980 95 T CB 0.128 68.990 68.868 -0.010 0.000 0.924 95 T HN 0.412 nan 8.240 nan 0.000 0.456 96 Y N 1.870 121.996 120.300 -0.291 0.000 2.310 96 Y HA 0.247 4.797 4.550 0.000 0.000 0.326 96 Y C 1.917 177.720 175.900 -0.162 0.000 1.151 96 Y CA -0.852 57.168 58.100 -0.135 0.000 1.195 96 Y CB 1.426 39.840 38.460 -0.077 0.000 1.210 96 Y HN 0.850 nan 8.280 nan 0.000 0.483 97 E N -0.022 120.218 120.200 0.065 0.000 2.268 97 E HA -0.203 4.148 4.350 0.001 0.000 0.195 97 E C 0.374 176.984 176.600 0.016 0.000 0.995 97 E CA 1.521 57.934 56.400 0.022 0.000 0.836 97 E CB -0.081 29.643 29.700 0.040 0.000 0.763 97 E HN 0.765 nan 8.360 nan 0.000 0.491 98 D N -0.474 119.951 120.400 0.042 0.000 2.340 98 D HA 0.118 4.758 4.640 0.001 0.000 0.217 98 D C 1.257 177.529 176.300 -0.046 0.000 1.081 98 D CA 0.439 54.448 54.000 0.014 0.000 0.842 98 D CB 0.611 41.438 40.800 0.045 0.000 0.934 98 D HN 0.354 nan 8.370 nan 0.000 0.511 99 G N -0.835 107.885 108.800 -0.134 0.000 2.201 99 G HA2 -0.124 3.837 3.960 0.001 0.000 0.212 99 G HA3 -0.124 3.837 3.960 0.001 0.000 0.212 99 G C 0.648 175.290 174.900 -0.430 0.000 0.994 99 G CA -0.183 44.781 45.100 -0.226 0.000 0.644 99 G HN 0.731 nan 8.290 nan 0.000 0.508 100 G N -0.218 108.261 108.800 -0.534 0.000 2.527 100 G HA2 0.547 4.507 3.960 0.001 0.000 0.248 100 G HA3 0.547 4.507 3.960 0.001 0.000 0.248 100 G C -0.615 173.716 174.900 -0.948 0.000 1.231 100 G CA -0.233 44.201 45.100 -1.109 0.000 0.838 100 G HN 0.366 nan 8.290 nan 0.000 0.570 101 F N 0.550 120.117 119.950 -0.639 0.000 2.556 101 F HA 0.458 4.985 4.527 0.000 0.000 0.314 101 F C -0.210 175.624 175.800 0.056 0.000 1.106 101 F CA -1.008 56.918 58.000 -0.124 0.000 0.911 101 F CB 2.458 41.417 39.000 -0.068 0.000 1.190 101 F HN 0.177 nan 8.300 nan 0.000 0.448 102 L N 3.441 124.940 121.223 0.460 0.000 2.406 102 L HA 0.554 4.895 4.340 0.001 0.000 0.270 102 L C -1.073 175.994 176.870 0.329 0.000 0.982 102 L CA 0.025 55.137 54.840 0.453 0.000 0.843 102 L CB 1.374 43.781 42.059 0.580 0.000 1.225 102 L HN 0.620 nan 8.230 nan 0.000 0.412 103 T N 3.855 118.562 114.554 0.255 0.000 2.823 103 T HA 0.849 5.199 4.350 0.001 0.000 0.279 103 T C -0.282 174.525 174.700 0.178 0.000 0.998 103 T CA -0.428 61.789 62.100 0.196 0.000 0.994 103 T CB 1.833 70.780 68.868 0.131 0.000 0.960 103 T HN 0.749 nan 8.240 nan 0.000 0.448 104 A N 2.492 125.425 122.820 0.188 0.000 2.486 104 A HA 0.712 5.033 4.320 0.001 0.000 0.300 104 A C -1.441 176.161 177.584 0.030 0.000 1.048 104 A CA -0.729 51.384 52.037 0.127 0.000 0.696 104 A CB 1.218 20.356 19.000 0.229 0.000 1.278 104 A HN 0.964 nan 8.150 nan 0.000 0.405 105 H N 0.986 119.932 119.070 -0.206 0.000 2.538 105 H HA 0.699 5.255 4.556 0.000 0.000 0.353 105 H C -0.721 174.271 175.328 -0.560 0.000 1.109 105 H CA -0.227 55.622 56.048 -0.331 0.000 1.192 105 H CB 1.429 31.087 29.762 -0.174 0.000 1.555 105 H HN 0.600 nan 8.280 nan 0.000 0.518 106 Q N 3.634 122.546 119.800 -1.481 0.000 2.347 106 Q HA 0.215 4.555 4.340 0.001 0.000 0.271 106 Q C -1.696 173.718 176.000 -0.976 0.000 1.064 106 Q CA -0.822 54.232 55.803 -1.248 0.000 0.800 106 Q CB 2.271 29.864 28.738 -1.908 0.000 1.304 106 Q HN 0.863 nan 8.270 nan 0.000 0.438 107 D N 1.919 122.018 120.400 -0.501 0.000 2.278 107 D HA 0.408 5.048 4.640 0.001 0.000 0.245 107 D C -1.223 174.958 176.300 -0.199 0.000 1.052 107 D CA -0.130 53.702 54.000 -0.281 0.000 0.834 107 D CB 1.579 42.321 40.800 -0.096 0.000 1.194 107 D HN 0.375 nan 8.370 nan 0.000 0.481 108 T N 2.138 116.525 114.554 -0.278 0.000 2.786 108 T HA 0.420 4.771 4.350 0.001 0.000 0.283 108 T C -0.279 174.356 174.700 -0.108 0.000 0.992 108 T CA -0.606 61.364 62.100 -0.216 0.000 0.954 108 T CB 1.116 69.540 68.868 -0.740 0.000 0.934 108 T HN 0.401 nan 8.240 nan 0.000 0.440 109 S N 2.776 118.521 115.700 0.076 0.000 2.599 109 S HA 0.787 5.258 4.470 0.001 0.000 0.294 109 S C -1.105 173.599 174.600 0.173 0.000 1.094 109 S CA -1.038 57.233 58.200 0.119 0.000 0.931 109 S CB 1.561 64.795 63.200 0.057 0.000 1.093 109 S HN 0.440 nan 8.310 nan 0.000 0.488 110 L N 2.059 123.392 121.223 0.182 0.000 2.277 110 L HA 0.554 4.895 4.340 0.001 0.000 0.284 110 L C -0.981 175.903 176.870 0.024 0.000 1.028 110 L CA -0.164 54.710 54.840 0.056 0.000 0.835 110 L CB 0.759 42.830 42.059 0.020 0.000 1.215 110 L HN 0.857 nan 8.230 nan 0.000 0.425 111 D N 4.285 124.680 120.400 -0.009 0.000 2.500 111 D HA 0.495 5.135 4.640 0.001 0.000 0.219 111 D C 1.078 177.364 176.300 -0.023 0.000 1.137 111 D CA 0.960 54.955 54.000 -0.010 0.000 0.946 111 D CB 0.476 41.268 40.800 -0.013 0.000 1.022 111 D HN 0.812 nan 8.370 nan 0.000 0.518 112 G N 4.642 113.430 108.800 -0.019 0.000 3.099 112 G HA2 -0.366 3.595 3.960 0.001 0.000 0.331 112 G HA3 -0.366 3.595 3.960 0.001 0.000 0.331 112 G C 0.241 175.115 174.900 -0.044 0.000 1.216 112 G CA 0.945 46.030 45.100 -0.025 0.000 0.977 112 G HN 0.642 nan 8.290 nan 0.000 0.600 116 V N 2.386 122.224 119.914 -0.126 0.000 2.409 116 V HA 0.512 4.632 4.120 0.001 0.000 0.291 116 V C -1.084 175.051 176.094 0.069 0.000 1.020 116 V CA -0.621 61.619 62.300 -0.100 0.000 0.848 116 V CB 1.428 33.239 31.823 -0.021 0.000 0.990 116 V HN 0.371 nan 8.190 nan 0.000 0.430 117 Y N 3.118 123.427 120.300 0.014 0.000 2.341 117 Y HA 0.610 5.160 4.550 0.001 0.000 0.337 117 Y C 0.338 176.221 175.900 -0.028 0.000 1.014 117 Y CA -1.897 56.198 58.100 -0.009 0.000 1.111 117 Y CB 1.517 40.003 38.460 0.043 0.000 1.194 117 Y HN 0.494 nan 8.280 nan 0.000 0.462 118 K N 3.214 123.667 120.400 0.087 0.000 2.413 118 K HA 0.695 5.015 4.320 0.001 0.000 0.257 118 K C -1.431 175.133 176.600 -0.060 0.000 0.946 118 K CA -0.749 55.550 56.287 0.020 0.000 0.823 118 K CB 2.312 34.819 32.500 0.010 0.000 1.109 118 K HN 0.349 nan 8.250 nan 0.000 0.427 119 V N 3.027 122.918 119.914 -0.037 0.000 2.604 119 V HA 0.425 4.545 4.120 0.001 0.000 0.305 119 V C -0.567 175.508 176.094 -0.031 0.000 1.043 119 V CA -1.117 61.128 62.300 -0.092 0.000 0.888 119 V CB 1.727 33.519 31.823 -0.051 0.000 0.995 119 V HN 0.578 nan 8.190 nan 0.000 0.429 120 K N 4.666 125.047 120.400 -0.031 0.000 2.292 120 K HA 0.676 4.996 4.320 0.001 0.000 0.257 120 K C -1.215 175.400 176.600 0.026 0.000 0.940 120 K CA -0.602 55.693 56.287 0.013 0.000 0.811 120 K CB 2.522 35.038 32.500 0.028 0.000 1.120 120 K HN 0.415 nan 8.250 nan 0.000 0.428 121 I N 3.894 124.492 120.570 0.046 0.000 2.498 121 I HA 0.438 4.608 4.170 0.001 0.000 0.290 121 I C -0.502 175.664 176.117 0.081 0.000 1.032 121 I CA -0.788 60.559 61.300 0.077 0.000 1.073 121 I CB 1.497 39.548 38.000 0.085 0.000 1.251 121 I HN 0.402 nan 8.210 nan 0.000 0.426 122 L N 5.107 126.393 121.223 0.105 0.000 2.404 122 L HA 0.709 5.050 4.340 0.001 0.000 0.272 122 L C 0.123 177.094 176.870 0.169 0.000 0.980 122 L CA -0.399 54.505 54.840 0.108 0.000 0.836 122 L CB 2.272 44.375 42.059 0.072 0.000 1.238 122 L HN 0.722 nan 8.230 nan 0.000 0.408 123 G N 1.908 110.832 108.800 0.207 0.000 2.482 123 G HA2 0.708 4.669 3.960 0.001 0.000 0.317 123 G HA3 0.708 4.669 3.960 0.001 0.000 0.317 123 G C -1.323 173.768 174.900 0.320 0.000 1.241 123 G CA -0.426 44.887 45.100 0.355 0.000 0.967 123 G HN 0.697 nan 8.290 nan 0.000 0.482 124 N N -0.592 118.276 118.700 0.280 0.000 2.927 124 N HA 0.304 5.044 4.740 0.001 0.000 0.248 124 N C 0.151 175.675 175.510 0.023 0.000 1.443 124 N CA -0.886 52.267 53.050 0.172 0.000 0.870 124 N CB 0.908 39.459 38.487 0.106 0.000 1.444 124 N HN 0.337 nan 8.380 nan 0.000 0.519 125 N N -1.889 116.851 118.700 0.066 0.000 2.778 125 N HA -0.184 4.556 4.740 0.001 0.000 0.249 125 N C -1.199 174.263 175.510 -0.080 0.000 1.069 125 N CA 0.760 53.822 53.050 0.021 0.000 0.831 125 N CB -1.211 37.339 38.487 0.104 0.000 1.142 125 N HN 0.494 nan 8.380 nan 0.000 0.573 126 F N 1.928 121.885 119.950 0.012 0.000 2.543 126 F HA 0.190 4.718 4.527 0.001 0.000 0.375 126 F C -1.263 174.518 175.800 -0.031 0.000 1.075 126 F CA -1.208 56.760 58.000 -0.053 0.000 1.225 126 F CB 0.053 38.992 39.000 -0.102 0.000 1.099 126 F HN -0.127 nan 8.300 nan 0.000 0.561 127 P HA 0.058 nan 4.420 nan 0.000 0.268 127 P C 0.111 177.453 177.300 0.069 0.000 1.204 127 P CA 0.041 63.184 63.100 0.072 0.000 0.768 127 P CB 0.943 32.671 31.700 0.047 0.000 0.842 128 A N 3.345 126.195 122.820 0.049 0.000 1.972 128 A HA -0.180 4.140 4.320 0.001 0.000 0.219 128 A C 1.413 179.008 177.584 0.019 0.000 1.169 128 A CA 1.874 53.931 52.037 0.033 0.000 0.635 128 A CB -0.870 18.146 19.000 0.027 0.000 0.810 128 A HN 0.644 nan 8.150 nan 0.000 0.446 129 D N -0.877 119.534 120.400 0.019 0.000 2.349 129 D HA 0.213 4.854 4.640 0.001 0.000 0.214 129 D C 0.861 177.166 176.300 0.007 0.000 1.063 129 D CA 0.504 54.511 54.000 0.010 0.000 0.847 129 D CB -0.662 40.144 40.800 0.010 0.000 0.933 129 D HN 0.262 nan 8.370 nan 0.000 0.513 130 G N 1.448 110.257 108.800 0.015 0.000 2.562 130 G HA2 0.335 4.295 3.960 0.001 0.000 0.275 130 G HA3 0.335 4.295 3.960 0.001 0.000 0.275 130 G C -1.425 173.466 174.900 -0.016 0.000 1.196 130 G CA -1.186 43.921 45.100 0.012 0.000 0.908 130 G HN -0.134 nan 8.290 nan 0.000 0.524 131 P HA -0.094 nan 4.420 nan 0.000 0.220 131 P C 1.869 179.109 177.300 -0.099 0.000 1.148 131 P CA 0.524 63.587 63.100 -0.062 0.000 0.803 131 P CB 0.179 31.838 31.700 -0.069 0.000 0.782 132 V N -0.095 119.747 119.914 -0.121 0.000 2.283 132 V HA -0.182 3.938 4.120 0.001 0.000 0.243 132 V C 2.600 178.572 176.094 -0.203 0.000 1.039 132 V CA 1.739 63.899 62.300 -0.233 0.000 1.016 132 V CB -1.025 30.540 31.823 -0.429 0.000 0.650 132 V HN 0.025 nan 8.190 nan 0.000 0.449 133 M N -0.656 118.865 119.600 -0.132 0.000 2.349 133 M HA -0.004 4.476 4.480 0.001 0.000 0.266 133 M C 1.978 178.243 176.300 -0.058 0.000 1.076 133 M CA 1.147 56.394 55.300 -0.088 0.000 1.126 133 M CB -1.000 31.583 32.600 -0.027 0.000 1.392 133 M HN 0.331 nan 8.290 nan 0.000 0.440 134 Q N -0.059 119.711 119.800 -0.051 0.000 2.451 134 Q HA 0.028 4.368 4.340 0.001 0.000 0.206 134 Q C 0.196 176.169 176.000 -0.045 0.000 0.947 134 Q CA 0.048 55.828 55.803 -0.038 0.000 0.937 134 Q CB -0.291 28.429 28.738 -0.030 0.000 1.025 134 Q HN 0.465 nan 8.270 nan 0.000 0.511 135 N N 1.121 119.782 118.700 -0.064 0.000 2.740 135 N HA -0.167 4.574 4.740 0.001 0.000 0.248 135 N C -0.610 174.869 175.510 -0.053 0.000 1.062 135 N CA 0.675 53.689 53.050 -0.060 0.000 0.704 135 N CB -0.709 37.758 38.487 -0.033 0.000 0.968 135 N HN 0.325 nan 8.380 nan 0.000 0.547 136 K N -0.918 119.442 120.400 -0.067 0.000 2.537 136 K HA 0.333 4.653 4.320 0.001 0.000 0.206 136 K C 0.319 176.865 176.600 -0.089 0.000 1.041 136 K CA 0.045 56.294 56.287 -0.063 0.000 1.090 136 K CB 0.771 33.239 32.500 -0.052 0.000 0.833 136 K HN 0.331 nan 8.250 nan 0.000 0.493 137 A N 0.318 123.068 122.820 -0.116 0.000 2.371 137 A HA 0.460 4.780 4.320 0.001 0.000 0.257 137 A C 0.998 178.492 177.584 -0.150 0.000 1.089 137 A CA -0.068 51.868 52.037 -0.169 0.000 0.794 137 A CB 0.495 19.352 19.000 -0.240 0.000 1.029 137 A HN 0.367 nan 8.150 nan 0.000 0.488 138 G N 0.249 108.944 108.800 -0.175 0.000 3.575 138 G HA2 0.565 4.525 3.960 0.001 0.000 0.273 138 G HA3 0.565 4.525 3.960 0.001 0.000 0.273 138 G C 0.715 175.539 174.900 -0.127 0.000 1.053 138 G CA 0.685 45.709 45.100 -0.126 0.000 0.803 138 G HN 2.147 nan 8.290 nan 0.000 0.528 139 G N -1.018 107.649 108.800 -0.221 0.000 2.655 139 G HA2 -0.121 3.839 3.960 0.001 0.000 0.680 139 G HA3 -0.121 3.839 3.960 0.001 0.000 0.680 139 G C -0.648 174.092 174.900 -0.266 0.000 1.302 139 G CA -0.845 44.130 45.100 -0.208 0.000 0.872 139 G HN 0.316 nan 8.290 nan 0.000 0.540 140 W N 0.608 121.941 121.300 0.055 0.000 2.449 140 W HA 0.617 5.277 4.660 0.000 0.000 0.331 140 W C 0.761 177.323 176.519 0.072 0.000 1.119 140 W CA -0.691 56.692 57.345 0.062 0.000 1.240 140 W CB 0.980 30.463 29.460 0.038 0.000 1.251 140 W HN 0.505 nan 8.180 nan 0.000 0.576 141 E N 2.156 122.575 120.200 0.365 0.000 2.392 141 E HA 0.161 4.512 4.350 0.001 0.000 0.259 141 E C -1.954 174.762 176.600 0.192 0.000 1.108 141 E CA -1.509 55.035 56.400 0.239 0.000 0.916 141 E CB -0.289 29.527 29.700 0.193 0.000 0.989 141 E HN 0.011 nan 8.360 nan 0.000 0.432 142 P HA 0.163 nan 4.420 nan 0.000 0.270 142 P C -0.360 176.973 177.300 0.054 0.000 1.223 142 P CA -0.047 63.102 63.100 0.082 0.000 0.785 142 P CB 0.564 32.300 31.700 0.060 0.000 0.923 143 G N -0.624 108.197 108.800 0.034 0.000 2.694 143 G HA2 0.587 4.548 3.960 0.001 0.000 0.290 143 G HA3 0.587 4.548 3.960 0.001 0.000 0.290 143 G C -1.353 173.564 174.900 0.028 0.000 1.386 143 G CA -0.684 44.421 45.100 0.007 0.000 0.872 143 G HN 0.720 nan 8.290 nan 0.000 0.475 144 C N -0.519 118.793 119.300 0.020 0.000 2.408 144 C HA 0.865 5.325 4.460 0.001 0.000 0.321 144 C C -0.334 174.688 174.990 0.053 0.000 1.245 144 C CA -1.108 57.944 59.018 0.056 0.000 1.523 144 C CB 0.923 28.694 27.740 0.052 0.000 2.178 144 C HN 0.874 nan 8.230 nan 0.000 0.488 145 E N 2.499 122.743 120.200 0.073 0.000 2.183 145 E HA 0.702 5.053 4.350 0.001 0.000 0.271 145 E C -0.733 175.842 176.600 -0.042 0.000 0.919 145 E CA -0.706 55.690 56.400 -0.006 0.000 0.781 145 E CB 1.386 31.062 29.700 -0.041 0.000 1.140 145 E HN 0.845 nan 8.360 nan 0.000 0.402 146 I N 1.371 121.876 120.570 -0.109 0.000 2.392 146 I HA 0.492 4.663 4.170 0.001 0.000 0.295 146 I C -1.281 174.559 176.117 -0.462 0.000 0.985 146 I CA -0.947 60.134 61.300 -0.366 0.000 1.221 146 I CB 0.885 38.782 38.000 -0.172 0.000 1.366 146 I HN 0.304 nan 8.210 nan 0.000 0.467 147 L N 7.274 128.012 121.223 -0.809 0.000 2.408 147 L HA 0.659 4.999 4.340 0.001 0.000 0.268 147 L C -0.934 175.579 176.870 -0.594 0.000 0.986 147 L CA -0.379 54.048 54.840 -0.688 0.000 0.820 147 L CB 1.920 43.547 42.059 -0.719 0.000 1.303 147 L HN 0.737 nan 8.230 nan 0.000 0.411 148 Y N -0.946 119.129 120.300 -0.376 0.000 2.641 148 Y HA 0.502 5.053 4.550 0.000 0.000 0.333 148 Y C -0.745 175.085 175.900 -0.116 0.000 1.174 148 Y CA -1.232 56.761 58.100 -0.179 0.000 1.057 148 Y CB 1.067 39.543 38.460 0.026 0.000 1.322 148 Y HN 0.586 nan 8.280 nan 0.000 0.457 149 E N 1.636 121.875 120.200 0.065 0.000 2.360 149 E HA 0.487 4.837 4.350 0.001 0.000 0.269 149 E C -1.475 175.161 176.600 0.060 0.000 1.022 149 E CA -0.292 56.096 56.400 -0.019 0.000 0.887 149 E CB 1.060 30.763 29.700 0.005 0.000 0.990 149 E HN 0.593 nan 8.360 nan 0.000 0.426 150 V N 4.710 124.609 119.914 -0.026 0.000 2.668 150 V HA 0.105 4.226 4.120 0.001 0.000 0.304 150 V C -0.631 175.462 176.094 -0.001 0.000 1.071 150 V CA -0.769 61.543 62.300 0.019 0.000 0.894 150 V CB 1.856 33.680 31.823 0.002 0.000 1.008 150 V HN 0.905 nan 8.190 nan 0.000 0.425 151 D N 3.604 124.016 120.400 0.020 0.000 2.837 151 D HA -0.195 4.446 4.640 0.001 0.000 0.230 151 D C 1.284 177.593 176.300 0.016 0.000 1.152 151 D CA 1.762 55.772 54.000 0.017 0.000 0.736 151 D CB -1.132 39.677 40.800 0.015 0.000 1.084 151 D HN 1.609 nan 8.370 nan 0.000 0.429 152 G N -1.911 106.897 108.800 0.013 0.000 2.148 152 G HA2 -0.182 3.778 3.960 0.001 0.000 0.254 152 G HA3 -0.182 3.778 3.960 0.001 0.000 0.254 152 G C 0.442 175.358 174.900 0.027 0.000 0.981 152 G CA 1.211 46.324 45.100 0.022 0.000 0.670 152 G HN 1.283 nan 8.290 nan 0.000 0.528 153 V N -3.350 116.554 119.914 -0.017 0.000 3.156 153 V HA 0.918 5.039 4.120 0.001 0.000 0.311 153 V C -0.053 175.899 176.094 -0.238 0.000 1.208 153 V CA -1.550 60.717 62.300 -0.053 0.000 1.063 153 V CB 2.039 33.878 31.823 0.026 0.000 1.098 153 V HN 0.753 nan 8.190 nan 0.000 0.452 154 L N 2.068 123.034 121.223 -0.428 0.000 2.272 154 L HA 0.737 5.077 4.340 0.001 0.000 0.289 154 L C -0.195 176.551 176.870 -0.208 0.000 1.032 154 L CA -0.005 54.538 54.840 -0.495 0.000 0.810 154 L CB 0.724 42.184 42.059 -0.998 0.000 1.205 154 L HN 1.105 nan 8.230 nan 0.000 0.422 155 C N 4.163 123.275 119.300 -0.314 0.000 2.366 155 C HA 0.945 5.405 4.460 0.001 0.000 0.345 155 C C 0.468 175.241 174.990 -0.361 0.000 1.209 155 C CA 0.033 58.841 59.018 -0.351 0.000 2.050 155 C CB 0.138 27.570 27.740 -0.513 0.000 2.359 155 C HN 1.000 nan 8.230 nan 0.000 0.527 156 G N 4.662 113.331 108.800 -0.218 0.000 2.591 156 G HA2 0.639 4.599 3.960 0.001 0.000 0.306 156 G HA3 0.639 4.599 3.960 0.001 0.000 0.306 156 G C -1.741 173.052 174.900 -0.178 0.000 1.334 156 G CA -0.106 44.918 45.100 -0.126 0.000 0.981 156 G HN 0.760 nan 8.290 nan 0.000 0.491 157 Q N 0.044 119.751 119.800 -0.154 0.000 2.305 157 Q HA 0.657 4.998 4.340 0.001 0.000 0.271 157 Q C -1.075 174.848 176.000 -0.128 0.000 1.046 157 Q CA -0.696 55.020 55.803 -0.146 0.000 0.798 157 Q CB 2.372 31.075 28.738 -0.057 0.000 1.286 157 Q HN 0.693 nan 8.270 nan 0.000 0.435 158 S N 2.544 118.137 115.700 -0.179 0.000 2.550 158 S HA 0.718 5.189 4.470 0.001 0.000 0.270 158 S C -1.641 172.857 174.600 -0.171 0.000 1.145 158 S CA -0.572 57.538 58.200 -0.149 0.000 0.852 158 S CB 1.128 64.223 63.200 -0.175 0.000 1.119 158 S HN 0.487 nan 8.310 nan 0.000 0.465 159 L N 3.474 124.626 121.223 -0.119 0.000 2.329 159 L HA 0.650 4.990 4.340 0.001 0.000 0.279 159 L C -0.237 176.572 176.870 -0.102 0.000 1.014 159 L CA -0.501 54.273 54.840 -0.110 0.000 0.814 159 L CB 1.744 43.767 42.059 -0.060 0.000 1.257 159 L HN 0.621 nan 8.230 nan 0.000 0.424 160 M N 2.154 121.690 119.600 -0.106 0.000 2.716 160 M HA 0.747 5.228 4.480 0.001 0.000 0.307 160 M C -0.764 175.641 176.300 0.175 0.000 1.223 160 M CA -0.653 54.625 55.300 -0.036 0.000 0.871 160 M CB 2.623 35.038 32.600 -0.309 0.000 1.739 160 M HN 0.631 nan 8.290 nan 0.000 0.475 161 A N 2.211 125.241 122.820 0.350 0.000 2.353 161 A HA 0.712 5.033 4.320 0.001 0.000 0.299 161 A C -1.617 176.240 177.584 0.456 0.000 1.089 161 A CA -0.578 51.674 52.037 0.358 0.000 0.736 161 A CB 1.049 20.160 19.000 0.186 0.000 1.195 161 A HN 0.710 nan 8.150 nan 0.000 0.447 162 L N 2.112 123.466 121.223 0.220 0.000 2.276 162 L HA 0.454 4.794 4.340 0.001 0.000 0.286 162 L C 0.115 176.906 176.870 -0.131 0.000 1.061 162 L CA -0.003 54.684 54.840 -0.255 0.000 0.807 162 L CB 0.731 42.476 42.059 -0.523 0.000 1.177 162 L HN 0.638 nan 8.230 nan 0.000 0.429 163 K N 4.224 124.500 120.400 -0.206 0.000 2.368 163 K HA 0.372 4.692 4.320 0.001 0.000 0.282 163 K C -0.750 175.703 176.600 -0.245 0.000 1.035 163 K CA -0.218 55.899 56.287 -0.282 0.000 0.973 163 K CB 0.448 32.826 32.500 -0.203 0.000 0.957 163 K HN 0.582 nan 8.250 nan 0.000 0.474 164 C N 3.689 122.840 119.300 -0.247 0.000 2.719 164 C HA 0.488 4.948 4.460 0.001 0.000 0.327 164 C C -2.281 172.630 174.990 -0.132 0.000 1.238 164 C CA -1.935 56.989 59.018 -0.157 0.000 1.727 164 C CB 1.223 28.896 27.740 -0.111 0.000 2.256 164 C HN 0.652 nan 8.230 nan 0.000 0.489 165 P HA 0.242 nan 4.420 nan 0.000 0.266 165 P C 0.680 177.945 177.300 -0.059 0.000 1.193 165 P CA 1.746 64.806 63.100 -0.066 0.000 0.770 165 P CB 0.169 31.840 31.700 -0.048 0.000 0.836 166 G N 1.849 110.620 108.800 -0.048 0.000 2.143 166 G HA2 -0.070 3.890 3.960 0.001 0.000 0.248 166 G HA3 -0.070 3.890 3.960 0.001 0.000 0.248 166 G C 0.786 175.662 174.900 -0.039 0.000 0.991 166 G CA 0.369 45.448 45.100 -0.035 0.000 0.689 166 G HN 1.088 nan 8.290 nan 0.000 0.522 167 G N -1.325 107.434 108.800 -0.067 0.000 2.176 167 G HA2 -0.261 3.700 3.960 0.001 0.000 0.252 167 G HA3 -0.261 3.700 3.960 0.001 0.000 0.252 167 G C 0.401 175.245 174.900 -0.095 0.000 1.024 167 G CA 1.199 46.253 45.100 -0.076 0.000 0.755 167 G HN 0.984 nan 8.290 nan 0.000 0.507 168 R N -1.007 119.414 120.500 -0.131 0.000 2.607 168 R HA 0.707 5.047 4.340 0.001 0.000 0.261 168 R C -0.307 175.837 176.300 -0.259 0.000 1.051 168 R CA -0.646 55.405 56.100 -0.083 0.000 1.110 168 R CB 0.697 30.979 30.300 -0.030 0.000 1.158 168 R HN 0.470 nan 8.270 nan 0.000 0.543 169 H N -0.298 118.778 119.070 0.010 0.000 2.768 169 H HA 0.389 4.945 4.556 0.000 0.000 0.371 169 H C -1.361 173.985 175.328 0.030 0.000 1.151 169 H CA -0.758 55.300 56.048 0.017 0.000 1.165 169 H CB 1.778 31.559 29.762 0.031 0.000 1.722 169 H HN 0.148 nan 8.280 nan 0.000 0.543 170 L N 3.266 124.582 121.223 0.156 0.000 2.319 170 L HA 0.391 4.732 4.340 0.001 0.000 0.281 170 L C -0.682 176.300 176.870 0.186 0.000 1.005 170 L CA -0.615 54.313 54.840 0.147 0.000 0.828 170 L CB 0.507 42.646 42.059 0.133 0.000 1.227 170 L HN 0.820 nan 8.230 nan 0.000 0.415 171 N N 4.040 122.825 118.700 0.141 0.000 2.476 171 N HA 0.701 5.442 4.740 0.001 0.000 0.275 171 N C -0.655 174.871 175.510 0.026 0.000 1.190 171 N CA -0.335 52.777 53.050 0.103 0.000 0.977 171 N CB 1.472 39.992 38.487 0.055 0.000 1.200 171 N HN 0.726 nan 8.380 nan 0.000 0.515 172 C N -1.783 117.476 119.300 -0.067 0.000 3.288 172 C HA 0.761 5.222 4.460 0.001 0.000 0.318 172 C C -0.804 174.063 174.990 -0.206 0.000 1.356 172 C CA -1.219 57.646 59.018 -0.255 0.000 1.359 172 C CB 1.054 28.372 27.740 -0.704 0.000 1.688 172 C HN 1.025 nan 8.230 nan 0.000 0.467 173 R N 1.014 121.393 120.500 -0.201 0.000 2.534 173 R HA 0.785 5.125 4.340 0.001 0.000 0.301 173 R C -1.815 174.343 176.300 -0.237 0.000 0.961 173 R CA -0.584 55.389 56.100 -0.212 0.000 0.871 173 R CB 1.089 31.287 30.300 -0.171 0.000 1.170 173 R HN 0.758 nan 8.270 nan 0.000 0.446 174 L N 4.768 125.808 121.223 -0.305 0.000 2.272 174 L HA 0.354 4.695 4.340 0.001 0.000 0.289 174 L C -0.762 175.920 176.870 -0.313 0.000 1.032 174 L CA -0.381 54.316 54.840 -0.239 0.000 0.810 174 L CB 1.308 43.208 42.059 -0.264 0.000 1.205 174 L HN 0.626 nan 8.230 nan 0.000 0.422 175 H N 1.049 120.071 119.070 -0.080 0.000 2.623 175 H HA 0.618 5.174 4.556 0.001 0.000 0.299 175 H C -0.522 174.740 175.328 -0.110 0.000 1.052 175 H CA -0.382 55.622 56.048 -0.074 0.000 1.231 175 H CB 0.865 30.612 29.762 -0.024 0.000 1.389 175 H HN 0.505 nan 8.280 nan 0.000 0.469 176 T N 2.539 117.024 114.554 -0.114 0.000 2.863 176 T HA 0.472 4.822 4.350 0.001 0.000 0.285 176 T C -0.021 174.479 174.700 -0.334 0.000 1.009 176 T CA -0.865 61.068 62.100 -0.279 0.000 0.989 176 T CB 1.662 70.198 68.868 -0.554 0.000 1.004 176 T HN 0.433 nan 8.240 nan 0.000 0.455 177 T N 2.722 117.095 114.554 -0.301 0.000 2.812 177 T HA 0.508 4.858 4.350 0.001 0.000 0.282 177 T C -1.223 173.339 174.700 -0.230 0.000 0.990 177 T CA -0.527 61.436 62.100 -0.228 0.000 0.960 177 T CB 0.397 69.227 68.868 -0.064 0.000 0.948 177 T HN 0.427 nan 8.240 nan 0.000 0.438 178 Y N 2.178 122.539 120.300 0.101 0.000 2.331 178 Y HA 0.551 5.102 4.550 0.001 0.000 0.338 178 Y C 0.873 176.923 175.900 0.249 0.000 0.992 178 Y CA -1.053 57.198 58.100 0.251 0.000 1.121 178 Y CB 1.077 39.682 38.460 0.242 0.000 1.184 178 Y HN 0.300 nan 8.280 nan 0.000 0.469 179 R N 1.795 122.574 120.500 0.466 0.000 2.388 179 R HA 0.385 4.725 4.340 0.001 0.000 0.314 179 R C -0.401 176.088 176.300 0.315 0.000 0.959 179 R CA -0.663 55.645 56.100 0.348 0.000 0.851 179 R CB 1.868 32.303 30.300 0.226 0.000 1.168 179 R HN 0.630 nan 8.270 nan 0.000 0.472 180 S N 1.429 117.242 115.700 0.189 0.000 2.572 180 S HA 0.058 4.529 4.470 0.001 0.000 0.279 180 S C 0.881 175.484 174.600 0.006 0.000 1.341 180 S CA -0.148 58.004 58.200 -0.081 0.000 1.043 180 S CB 0.692 63.619 63.200 -0.455 0.000 0.887 180 S HN 0.581 nan 8.310 nan 0.000 0.516 181 K N 1.690 122.080 120.400 -0.016 0.000 2.426 181 K HA 0.135 4.455 4.320 0.001 0.000 0.193 181 K C 0.288 176.871 176.600 -0.029 0.000 1.028 181 K CA 0.330 56.614 56.287 -0.006 0.000 1.047 181 K CB 0.173 32.671 32.500 -0.003 0.000 0.821 181 K HN 0.465 nan 8.250 nan 0.000 0.513 182 K N 2.101 122.459 120.400 -0.070 0.000 2.154 182 K HA 0.160 4.480 4.320 0.001 0.000 0.264 182 K C -2.390 174.184 176.600 -0.043 0.000 1.008 182 K CA -1.774 54.474 56.287 -0.065 0.000 0.937 182 K CB 0.560 32.997 32.500 -0.105 0.000 1.002 182 K HN -0.083 nan 8.250 nan 0.000 0.469 183 P HA -0.008 nan 4.420 nan 0.000 0.272 183 P C -0.086 177.211 177.300 -0.006 0.000 1.223 183 P CA 0.025 63.121 63.100 -0.006 0.000 0.784 183 P CB 0.867 32.565 31.700 -0.002 0.000 0.923 184 A N 2.555 125.385 122.820 0.017 0.000 1.978 184 A HA -0.191 4.129 4.320 0.001 0.000 0.220 184 A C 2.202 179.796 177.584 0.016 0.000 1.170 184 A CA 2.257 54.314 52.037 0.032 0.000 0.636 184 A CB -1.699 17.328 19.000 0.045 0.000 0.810 184 A HN 0.673 nan 8.150 nan 0.000 0.448 185 S N -0.166 115.539 115.700 0.008 0.000 2.419 185 S HA 0.095 4.565 4.470 0.001 0.000 0.233 185 S C 1.680 176.277 174.600 -0.005 0.000 1.016 185 S CA 1.072 59.274 58.200 0.004 0.000 0.974 185 S CB -0.446 62.757 63.200 0.004 0.000 0.786 185 S HN 0.947 nan 8.310 nan 0.000 0.492 186 A N 0.065 122.877 122.820 -0.014 0.000 2.307 186 A HA 0.589 4.909 4.320 0.001 0.000 0.218 186 A C 0.258 177.818 177.584 -0.040 0.000 1.228 186 A CA -0.131 51.891 52.037 -0.025 0.000 0.857 186 A CB -0.119 18.863 19.000 -0.030 0.000 0.897 186 A HN 0.404 nan 8.150 nan 0.000 0.495 187 L N -1.065 120.137 121.223 -0.034 0.000 2.341 187 L HA 0.518 4.858 4.340 0.001 0.000 0.267 187 L C -0.308 176.552 176.870 -0.017 0.000 1.009 187 L CA -0.704 54.108 54.840 -0.046 0.000 0.819 187 L CB 1.966 43.990 42.059 -0.058 0.000 1.323 187 L HN 0.023 nan 8.230 nan 0.000 0.425 188 K N 2.301 122.684 120.400 -0.027 0.000 2.268 188 K HA 0.452 4.772 4.320 0.001 0.000 0.276 188 K C -0.505 176.098 176.600 0.005 0.000 1.080 188 K CA -0.299 55.980 56.287 -0.013 0.000 0.910 188 K CB 0.597 33.079 32.500 -0.031 0.000 1.163 188 K HN 0.481 nan 8.250 nan 0.000 0.465 189 M N 7.212 126.829 119.600 0.028 0.000 2.200 189 M HA 0.280 4.760 4.480 0.001 0.000 0.355 189 M C -2.205 174.106 176.300 0.019 0.000 1.283 189 M CA -2.001 53.318 55.300 0.032 0.000 1.124 189 M CB 0.578 33.194 32.600 0.025 0.000 1.625 189 M HN 0.395 nan 8.290 nan 0.000 0.463 190 P HA 0.115 nan 4.420 nan 0.000 0.274 190 P C -0.880 176.495 177.300 0.125 0.000 1.231 190 P CA -0.085 63.037 63.100 0.037 0.000 0.790 190 P CB 0.474 32.186 31.700 0.021 0.000 0.951 191 E N 0.775 121.089 120.200 0.189 0.000 2.369 191 E HA 0.114 4.465 4.350 0.001 0.000 0.255 191 E C -0.004 176.812 176.600 0.359 0.000 1.172 191 E CA -0.670 55.886 56.400 0.260 0.000 0.932 191 E CB 0.268 30.140 29.700 0.286 0.000 1.040 191 E HN 0.404 nan 8.360 nan 0.000 0.454 192 F N 3.206 123.252 119.950 0.160 0.000 2.604 192 F HA -0.132 4.395 4.527 0.000 0.000 0.393 192 F C 0.796 176.654 175.800 0.097 0.000 1.043 192 F CA 0.959 58.993 58.000 0.058 0.000 1.227 192 F CB 0.121 39.080 39.000 -0.069 0.000 1.016 192 F HN 0.347 nan 8.300 nan 0.000 0.556 193 H N 3.950 122.672 119.070 -0.580 0.000 2.933 193 H HA 0.441 4.997 4.556 0.001 0.000 0.310 193 H C -1.848 172.973 175.328 -0.847 0.000 1.351 193 H CA -1.252 54.489 56.048 -0.510 0.000 1.137 193 H CB 0.718 30.306 29.762 -0.289 0.000 1.853 193 H HN 0.427 nan 8.280 nan 0.000 0.539 194 F N -0.009 119.884 119.950 -0.094 0.000 2.522 194 F HA 0.447 4.974 4.527 0.000 0.000 0.324 194 F C 0.195 175.929 175.800 -0.109 0.000 1.077 194 F CA -0.723 57.194 58.000 -0.137 0.000 0.944 194 F CB 2.163 41.145 39.000 -0.029 0.000 1.175 194 F HN 0.399 nan 8.300 nan 0.000 0.468 195 E N 1.760 121.983 120.200 0.038 0.000 2.182 195 E HA 0.205 4.555 4.350 0.001 0.000 0.258 195 E C -1.488 175.075 176.600 -0.062 0.000 0.879 195 E CA -0.851 55.501 56.400 -0.080 0.000 0.754 195 E CB 1.389 31.049 29.700 -0.067 0.000 1.162 195 E HN 0.450 nan 8.360 nan 0.000 0.419 196 D N 2.502 122.806 120.400 -0.160 0.000 2.308 196 D HA 0.200 4.840 4.640 0.001 0.000 0.251 196 D C -0.289 175.833 176.300 -0.297 0.000 1.127 196 D CA 0.345 54.267 54.000 -0.130 0.000 0.876 196 D CB 0.717 41.454 40.800 -0.106 0.000 1.176 196 D HN 0.386 nan 8.370 nan 0.000 0.446 197 H N 1.488 120.502 119.070 -0.093 0.000 2.768 197 H HA 0.484 5.041 4.556 0.001 0.000 0.371 197 H C -0.334 174.941 175.328 -0.089 0.000 1.151 197 H CA -0.659 55.320 56.048 -0.116 0.000 1.165 197 H CB 2.728 32.399 29.762 -0.152 0.000 1.722 197 H HN 0.220 nan 8.280 nan 0.000 0.543 198 R N 2.819 123.326 120.500 0.012 0.000 2.514 198 R HA 0.426 4.766 4.340 0.001 0.000 0.296 198 R C -1.535 174.742 176.300 -0.038 0.000 1.012 198 R CA -0.536 55.573 56.100 0.014 0.000 0.897 198 R CB 1.132 31.452 30.300 0.035 0.000 1.184 198 R HN 0.537 nan 8.270 nan 0.000 0.440 199 I N 3.588 124.180 120.570 0.038 0.000 2.406 199 I HA 0.341 4.511 4.170 0.001 0.000 0.290 199 I C -0.394 175.825 176.117 0.169 0.000 0.999 199 I CA -0.600 60.732 61.300 0.053 0.000 1.124 199 I CB 2.072 40.099 38.000 0.047 0.000 1.289 199 I HN 0.481 nan 8.210 nan 0.000 0.441 200 E N 5.681 125.998 120.200 0.196 0.000 2.234 200 E HA 0.614 4.964 4.350 0.001 0.000 0.266 200 E C -1.398 175.327 176.600 0.208 0.000 0.877 200 E CA -0.774 55.766 56.400 0.233 0.000 0.758 200 E CB 3.386 33.269 29.700 0.304 0.000 1.170 200 E HN 0.204 nan 8.360 nan 0.000 0.415 201 V N 3.186 123.205 119.914 0.174 0.000 2.604 201 V HA 0.348 4.468 4.120 0.001 0.000 0.305 201 V C -0.599 175.586 176.094 0.152 0.000 1.043 201 V CA -0.871 61.530 62.300 0.168 0.000 0.888 201 V CB 1.843 33.760 31.823 0.156 0.000 0.995 201 V HN 0.598 nan 8.190 nan 0.000 0.429 202 K N 3.017 123.515 120.400 0.163 0.000 2.376 202 K HA 0.622 4.943 4.320 0.001 0.000 0.257 202 K C -0.677 176.017 176.600 0.156 0.000 0.939 202 K CA -0.677 55.687 56.287 0.128 0.000 0.809 202 K CB 2.755 35.301 32.500 0.078 0.000 1.121 202 K HN 0.635 nan 8.250 nan 0.000 0.425 203 E N 3.502 123.769 120.200 0.112 0.000 1.996 203 E HA 0.057 4.407 4.350 0.001 0.000 0.280 203 E C 0.294 176.830 176.600 -0.106 0.000 1.092 203 E CA -0.387 55.988 56.400 -0.041 0.000 0.862 203 E CB 0.844 30.531 29.700 -0.021 0.000 1.066 203 E HN 0.532 nan 8.360 nan 0.000 0.396 204 V N 4.021 123.859 119.914 -0.128 0.000 2.283 204 V HA -0.140 3.980 4.120 0.001 0.000 0.243 204 V C 0.984 177.023 176.094 -0.093 0.000 1.039 204 V CA 1.312 63.566 62.300 -0.077 0.000 1.016 204 V CB -0.204 31.593 31.823 -0.043 0.000 0.650 204 V HN 0.677 nan 8.190 nan 0.000 0.449 205 Q N 0.320 120.050 119.800 -0.116 0.000 2.340 205 Q HA 0.272 4.612 4.340 0.001 0.000 0.268 205 Q C -0.362 175.526 176.000 -0.185 0.000 1.031 205 Q CA -0.656 55.100 55.803 -0.079 0.000 0.804 205 Q CB 1.469 30.251 28.738 0.073 0.000 1.286 205 Q HN 0.322 nan 8.270 nan 0.000 0.448 206 K N 2.182 122.508 120.400 -0.123 0.000 2.440 206 K HA -0.090 4.231 4.320 0.001 0.000 0.275 206 K C 0.624 177.162 176.600 -0.103 0.000 1.082 206 K CA 1.517 57.738 56.287 -0.110 0.000 1.135 206 K CB -0.322 32.150 32.500 -0.047 0.000 0.864 206 K HN 0.951 nan 8.250 nan 0.000 0.479 207 G N 3.586 112.335 108.800 -0.086 0.000 2.180 207 G HA2 -0.322 3.639 3.960 0.001 0.000 0.263 207 G HA3 -0.322 3.639 3.960 0.001 0.000 0.263 207 G C 0.681 175.594 174.900 0.021 0.000 0.989 207 G CA 1.164 46.302 45.100 0.063 0.000 0.692 207 G HN 0.696 nan 8.290 nan 0.000 0.526 208 K N -1.324 118.978 120.400 -0.163 0.000 2.494 208 K HA 0.320 4.641 4.320 0.001 0.000 0.201 208 K C 0.425 176.788 176.600 -0.395 0.000 1.338 208 K CA 0.595 56.752 56.287 -0.216 0.000 0.935 208 K CB 0.550 32.946 32.500 -0.173 0.000 1.514 208 K HN 0.523 nan 8.250 nan 0.000 0.490 209 H N -0.874 118.030 119.070 -0.277 0.000 2.529 209 H HA 0.459 5.015 4.556 0.001 0.000 0.348 209 H C -1.404 173.683 175.328 -0.402 0.000 1.079 209 H CA -0.617 55.317 56.048 -0.190 0.000 1.198 209 H CB 1.213 30.908 29.762 -0.112 0.000 1.521 209 H HN -0.054 nan 8.280 nan 0.000 0.514 210 Y N 0.386 120.765 120.300 0.133 0.000 2.545 210 Y HA 0.381 4.931 4.550 0.001 0.000 0.348 210 Y C -0.181 175.775 175.900 0.092 0.000 1.002 210 Y CA -0.964 57.192 58.100 0.093 0.000 1.039 210 Y CB 2.060 40.561 38.460 0.069 0.000 1.271 210 Y HN 0.531 nan 8.280 nan 0.000 0.467 211 E N 1.418 121.763 120.200 0.241 0.000 2.238 211 E HA 0.425 4.775 4.350 0.001 0.000 0.267 211 E C -1.501 175.204 176.600 0.176 0.000 0.887 211 E CA -1.077 55.425 56.400 0.170 0.000 0.769 211 E CB 2.731 32.499 29.700 0.112 0.000 1.187 211 E HN 0.475 nan 8.360 nan 0.000 0.416 212 Q N 2.511 122.403 119.800 0.155 0.000 2.323 212 Q HA 0.335 4.675 4.340 0.001 0.000 0.271 212 Q C -2.007 174.097 176.000 0.173 0.000 1.048 212 Q CA -0.836 55.060 55.803 0.156 0.000 0.792 212 Q CB 1.660 30.471 28.738 0.122 0.000 1.280 212 Q HN 0.624 nan 8.270 nan 0.000 0.441 213 Y N 2.076 122.406 120.300 0.050 0.000 2.429 213 Y HA 0.588 5.138 4.550 0.001 0.000 0.342 213 Y C -1.497 174.425 175.900 0.036 0.000 1.004 213 Y CA -0.588 57.529 58.100 0.029 0.000 1.075 213 Y CB 1.848 40.325 38.460 0.028 0.000 1.214 213 Y HN 0.714 nan 8.280 nan 0.000 0.455 214 E N 4.251 124.012 120.200 -0.732 0.000 2.308 214 E HA 0.747 5.097 4.350 0.001 0.000 0.275 214 E C -1.975 174.175 176.600 -0.750 0.000 0.890 214 E CA -1.038 54.950 56.400 -0.688 0.000 0.754 214 E CB 1.700 31.254 29.700 -0.243 0.000 1.207 214 E HN 0.896 nan 8.360 nan 0.000 0.426 215 A N 2.454 124.922 122.820 -0.587 0.000 2.342 215 A HA 0.894 5.214 4.320 0.001 0.000 0.323 215 A C -1.154 176.305 177.584 -0.209 0.000 1.125 215 A CA -0.127 51.742 52.037 -0.280 0.000 0.785 215 A CB 1.630 20.554 19.000 -0.128 0.000 1.221 215 A HN 0.599 nan 8.150 nan 0.000 0.463 216 A N 1.567 124.262 122.820 -0.208 0.000 2.427 216 A HA 0.690 5.011 4.320 0.001 0.000 0.298 216 A C -1.242 176.156 177.584 -0.310 0.000 1.036 216 A CA -0.411 51.395 52.037 -0.385 0.000 0.701 216 A CB 1.426 20.116 19.000 -0.517 0.000 1.250 216 A HN 1.342 nan 8.150 nan 0.000 0.412 217 V N 1.118 120.824 119.914 -0.347 0.000 2.638 217 V HA 0.775 4.895 4.120 0.001 0.000 0.306 217 V C 0.320 176.211 176.094 -0.340 0.000 1.052 217 V CA -0.384 61.748 62.300 -0.280 0.000 0.885 217 V CB 1.699 33.420 31.823 -0.170 0.000 0.999 217 V HN 1.408 nan 8.190 nan 0.000 0.424 218 A N 5.554 128.098 122.820 -0.460 0.000 2.292 218 A HA 0.976 5.297 4.320 0.001 0.000 0.319 218 A C -0.058 177.334 177.584 -0.319 0.000 1.206 218 A CA -0.580 51.173 52.037 -0.473 0.000 0.835 218 A CB 0.808 19.162 19.000 -1.078 0.000 1.164 218 A HN 1.046 nan 8.150 nan 0.000 0.505 219 R N 0.890 121.294 120.500 -0.160 0.000 2.752 219 R HA 0.655 4.996 4.340 0.001 0.000 0.271 219 R C -1.616 174.681 176.300 -0.006 0.000 1.026 219 R CA -0.834 55.187 56.100 -0.132 0.000 0.901 219 R CB 0.569 30.855 30.300 -0.023 0.000 1.243 219 R HN 0.449 nan 8.270 nan 0.000 0.463 223 A N 1.256 124.081 122.820 0.007 0.000 1.902 223 A HA 0.305 4.626 4.320 0.001 0.000 0.217 223 A C 1.351 178.932 177.584 -0.004 0.000 1.181 223 A CA 1.859 53.891 52.037 -0.009 0.000 0.623 223 A CB -0.176 18.800 19.000 -0.039 0.000 0.818 223 A HN 0.252 nan 8.150 nan 0.000 0.443 224 A N 1.230 124.048 122.820 -0.003 0.000 2.316 224 A HA 0.601 4.921 4.320 0.001 0.000 0.324 224 A C -2.286 175.316 177.584 0.029 0.000 1.375 224 A CA -1.398 50.643 52.037 0.007 0.000 0.882 224 A CB -0.011 18.988 19.000 -0.003 0.000 1.152 224 A HN 0.348 nan 8.150 nan 0.000 0.512 225 P HA 0.379 nan 4.420 nan 0.000 0.279 225 P C 0.042 177.360 177.300 0.031 0.000 1.252 225 P CA -0.278 62.844 63.100 0.037 0.000 0.811 225 P CB 1.396 33.112 31.700 0.027 0.000 1.035 226 S N 0.187 115.907 115.700 0.033 0.000 2.610 226 S HA 0.198 4.668 4.470 0.001 0.000 0.273 226 S C 0.911 175.501 174.600 -0.016 0.000 1.274 226 S CA -0.486 57.724 58.200 0.016 0.000 1.023 226 S CB 0.485 63.699 63.200 0.024 0.000 0.962 226 S HN 0.382 nan 8.310 nan 0.000 0.523 227 K N 2.330 122.710 120.400 -0.033 0.000 2.308 227 K HA 0.285 4.605 4.320 0.001 0.000 0.197 227 K C 1.169 177.713 176.600 -0.093 0.000 1.049 227 K CA 0.342 56.599 56.287 -0.049 0.000 0.991 227 K CB -0.051 32.427 32.500 -0.037 0.000 0.836 227 K HN 0.574 nan 8.250 nan 0.000 0.500 228 L N 0.346 121.482 121.223 -0.144 0.000 2.612 228 L HA 0.117 4.457 4.340 0.001 0.000 0.230 228 L C 0.848 177.496 176.870 -0.369 0.000 1.140 228 L CA 0.262 54.940 54.840 -0.271 0.000 0.896 228 L CB 0.030 41.867 42.059 -0.370 0.000 1.065 228 L HN 0.369 nan 8.230 nan 0.000 0.447 229 G N -0.534 108.131 108.800 -0.226 0.000 2.153 229 G HA2 -0.299 3.661 3.960 0.001 0.000 0.252 229 G HA3 -0.299 3.661 3.960 0.001 0.000 0.252 229 G C 0.167 174.954 174.900 -0.189 0.000 0.994 229 G CA 0.079 45.071 45.100 -0.180 0.000 0.698 229 G HN 0.511 nan 8.290 nan 0.000 0.521 230 H N -0.380 118.618 119.070 -0.121 0.000 2.597 230 H HA 0.432 4.989 4.556 0.000 0.000 0.370 230 H C 1.282 176.514 175.328 -0.160 0.000 1.281 230 H CA -0.725 55.218 56.048 -0.176 0.000 1.422 230 H CB 0.576 30.275 29.762 -0.105 0.000 1.524 230 H HN 0.321 nan 8.280 nan 0.000 0.607 231 H N 0.000 119.067 119.070 -0.005 0.000 2.539 231 H HA 0.000 4.556 4.556 0.000 0.000 0.296 231 H CA 0.000 55.932 56.048 -0.194 0.000 1.023 231 H CB 0.000 29.346 29.762 -0.694 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496