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 1t2w_1_C DATA FIRST_RESID 62 DATA SEQUENCE KPQIPKDKSK VAGYIEIPDA DIKEPVYPGP ATPEQLNRGV SFAEENESLD DATA SEQUENCE DQNISIAGHT FIDRPNYQFT NLKAAKKGSM VYFKVGNETR KYKMTSIRDV DATA SEQUENCE KPTDVGVLDE QKGKDKQLTL ITADDYNEKT GVWEKRKIFV ATEVK 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 62 K HA 0.000 nan 4.320 nan 0.000 0.191 62 K C 0.000 176.592 176.600 -0.014 0.000 0.988 62 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 62 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 63 P HA 0.171 nan 4.420 nan 0.000 0.271 63 P C -0.957 176.330 177.300 -0.023 0.000 1.216 63 P CA -0.154 62.929 63.100 -0.028 0.000 0.776 63 P CB 1.148 32.819 31.700 -0.048 0.000 0.881 64 Q N 1.406 121.194 119.800 -0.020 0.000 2.389 64 Q HA 0.480 4.818 4.340 -0.005 0.000 0.277 64 Q C -1.056 174.935 176.000 -0.015 0.000 1.082 64 Q CA -0.856 54.933 55.803 -0.023 0.000 0.810 64 Q CB 1.966 30.694 28.738 -0.016 0.000 1.374 64 Q HN 0.427 nan 8.270 nan 0.000 0.422 65 I N 4.433 124.979 120.570 -0.040 0.000 2.352 65 I HA 0.275 4.443 4.170 -0.005 0.000 0.290 65 I C -1.972 174.152 176.117 0.011 0.000 1.036 65 I CA -1.937 59.352 61.300 -0.019 0.000 1.336 65 I CB 0.960 38.867 38.000 -0.155 0.000 1.407 65 I HN 0.488 nan 8.210 nan 0.000 0.497 66 P HA 0.042 nan 4.420 nan 0.000 0.266 66 P C 0.154 177.483 177.300 0.049 0.000 1.193 66 P CA -0.057 63.071 63.100 0.045 0.000 0.770 66 P CB 0.688 32.422 31.700 0.057 0.000 0.836 67 K N 0.577 120.999 120.400 0.037 0.000 2.186 67 K HA -0.039 4.278 4.320 -0.005 0.000 0.202 67 K C 0.601 177.229 176.600 0.047 0.000 1.052 67 K CA 0.574 56.882 56.287 0.035 0.000 0.965 67 K CB -0.038 32.476 32.500 0.024 0.000 0.746 67 K HN 0.523 nan 8.250 nan 0.000 0.457 68 D N 1.843 122.273 120.400 0.051 0.000 2.358 68 D HA -0.002 4.635 4.640 -0.005 0.000 0.258 68 D C 0.310 176.660 176.300 0.084 0.000 1.223 68 D CA 0.333 54.367 54.000 0.057 0.000 0.886 68 D CB 0.921 41.753 40.800 0.053 0.000 1.120 68 D HN -0.055 nan 8.370 nan 0.000 0.482 69 K N 1.496 121.944 120.400 0.080 0.000 2.442 69 K HA -0.085 4.232 4.320 -0.005 0.000 0.198 69 K C 1.592 178.274 176.600 0.136 0.000 1.042 69 K CA 0.821 57.172 56.287 0.105 0.000 0.958 69 K CB 0.081 32.621 32.500 0.066 0.000 0.766 69 K HN 0.401 nan 8.250 nan 0.000 0.474 70 S N 0.418 116.187 115.700 0.116 0.000 2.558 70 S HA 0.060 4.527 4.470 -0.005 0.000 0.217 70 S C 0.368 175.116 174.600 0.247 0.000 0.975 70 S CA -0.172 58.109 58.200 0.134 0.000 0.912 70 S CB 0.063 63.305 63.200 0.070 0.000 0.776 70 S HN 0.063 nan 8.310 nan 0.000 0.526 71 K N 1.782 122.302 120.400 0.201 0.000 2.201 71 K HA 0.456 4.773 4.320 -0.005 0.000 0.278 71 K C -0.857 175.761 176.600 0.031 0.000 1.027 71 K CA -0.617 55.747 56.287 0.127 0.000 0.909 71 K CB 1.842 34.387 32.500 0.074 0.000 1.062 71 K HN 0.009 nan 8.250 nan 0.000 0.465 72 V N 3.111 122.936 119.914 -0.149 0.000 2.529 72 V HA -0.046 4.071 4.120 -0.005 0.000 0.292 72 V C 1.153 177.130 176.094 -0.194 0.000 1.028 72 V CA 0.486 62.519 62.300 -0.445 0.000 1.074 72 V CB 0.871 32.421 31.823 -0.455 0.000 0.958 72 V HN 1.026 nan 8.190 nan 0.000 0.481 73 A N 3.869 126.592 122.820 -0.161 0.000 1.984 73 A HA 0.602 4.919 4.320 -0.005 0.000 0.214 73 A C 1.099 178.685 177.584 0.003 0.000 1.173 73 A CA 1.058 53.112 52.037 0.027 0.000 0.673 73 A CB -0.024 19.143 19.000 0.278 0.000 0.830 73 A HN 1.269 nan 8.150 nan 0.000 0.453 74 G N -2.819 105.936 108.800 -0.075 0.000 2.325 74 G HA2 0.448 4.405 3.960 -0.005 0.000 0.295 74 G HA3 0.448 4.405 3.960 -0.005 0.000 0.295 74 G C -1.849 173.020 174.900 -0.052 0.000 1.274 74 G CA -0.620 44.478 45.100 -0.004 0.000 0.857 74 G HN 0.083 nan 8.290 nan 0.000 0.499 75 Y N -0.764 119.568 120.300 0.053 0.000 2.499 75 Y HA 0.745 5.294 4.550 -0.002 0.000 0.347 75 Y C 0.015 176.077 175.900 0.270 0.000 0.987 75 Y CA -0.728 57.437 58.100 0.107 0.000 1.044 75 Y CB 2.443 40.931 38.460 0.047 0.000 1.245 75 Y HN 0.589 nan 8.280 nan 0.000 0.461 76 I N 2.430 123.205 120.570 0.342 0.000 2.474 76 I HA 0.474 4.641 4.170 -0.005 0.000 0.294 76 I C -1.108 175.159 176.117 0.250 0.000 1.005 76 I CA -0.441 61.041 61.300 0.304 0.000 1.113 76 I CB 1.364 39.429 38.000 0.109 0.000 1.289 76 I HN 0.731 nan 8.210 nan 0.000 0.436 77 E N 7.745 128.103 120.200 0.263 0.000 2.246 77 E HA 0.505 4.852 4.350 -0.005 0.000 0.266 77 E C -1.572 175.168 176.600 0.233 0.000 0.880 77 E CA -0.627 55.911 56.400 0.231 0.000 0.762 77 E CB 1.810 31.643 29.700 0.223 0.000 1.180 77 E HN 0.610 nan 8.360 nan 0.000 0.416 78 I N 6.526 127.180 120.570 0.140 0.000 2.641 78 I HA 0.217 4.384 4.170 -0.005 0.000 0.275 78 I C -2.093 174.074 176.117 0.083 0.000 1.129 78 I CA -2.008 59.344 61.300 0.087 0.000 1.094 78 I CB 1.504 39.484 38.000 -0.033 0.000 1.232 78 I HN 0.380 nan 8.210 nan 0.000 0.503 79 P HA -0.194 nan 4.420 nan 0.000 0.216 79 P C 0.883 178.217 177.300 0.057 0.000 1.157 79 P CA 1.487 64.643 63.100 0.093 0.000 0.880 79 P CB 0.232 32.007 31.700 0.125 0.000 0.791 80 D N -1.217 119.213 120.400 0.049 0.000 2.263 80 D HA -0.075 4.563 4.640 -0.005 0.000 0.208 80 D C 1.572 177.880 176.300 0.014 0.000 0.971 80 D CA 1.292 55.309 54.000 0.029 0.000 0.867 80 D CB -0.424 40.390 40.800 0.023 0.000 0.929 80 D HN 0.178 nan 8.370 nan 0.000 0.492 81 A N -0.017 122.806 122.820 0.004 0.000 2.390 81 A HA 0.076 4.393 4.320 -0.005 0.000 0.232 81 A C 0.178 177.768 177.584 0.010 0.000 1.233 81 A CA -0.103 51.928 52.037 -0.010 0.000 0.907 81 A CB 0.394 19.358 19.000 -0.060 0.000 0.967 81 A HN -0.087 nan 8.150 nan 0.000 0.512 82 D N -0.509 119.906 120.400 0.026 0.000 2.837 82 D HA -0.149 4.488 4.640 -0.005 0.000 0.230 82 D C -0.320 176.009 176.300 0.047 0.000 1.152 82 D CA 0.978 55.000 54.000 0.036 0.000 0.736 82 D CB -1.211 39.608 40.800 0.032 0.000 1.084 82 D HN 0.553 nan 8.370 nan 0.000 0.429 83 I N 0.464 121.065 120.570 0.052 0.000 2.336 83 I HA 0.250 4.417 4.170 -0.005 0.000 0.292 83 I C 0.611 176.788 176.117 0.100 0.000 0.991 83 I CA -0.328 61.017 61.300 0.076 0.000 1.227 83 I CB 1.666 39.712 38.000 0.077 0.000 1.366 83 I HN -0.183 nan 8.210 nan 0.000 0.466 84 K N 6.310 126.777 120.400 0.111 0.000 2.761 84 K HA 0.329 4.646 4.320 -0.005 0.000 0.257 84 K C -1.446 175.259 176.600 0.176 0.000 1.053 84 K CA -0.439 55.936 56.287 0.147 0.000 1.035 84 K CB 1.052 33.618 32.500 0.109 0.000 1.267 84 K HN 0.457 nan 8.250 nan 0.000 0.505 85 E N 3.823 124.133 120.200 0.182 0.000 2.293 85 E HA 0.404 4.752 4.350 -0.005 0.000 0.270 85 E C -2.782 173.747 176.600 -0.119 0.000 0.879 85 E CA -2.053 54.390 56.400 0.071 0.000 0.756 85 E CB 2.264 31.939 29.700 -0.042 0.000 1.208 85 E HN 0.418 nan 8.360 nan 0.000 0.428 86 P HA 0.217 nan 4.420 nan 0.000 0.278 86 P C -0.387 176.546 177.300 -0.611 0.000 1.238 86 P CA -0.458 61.951 63.100 -1.153 0.000 0.794 86 P CB 1.056 32.129 31.700 -1.045 0.000 0.955 87 V N 3.786 123.333 119.914 -0.612 0.000 2.417 87 V HA 0.316 4.434 4.120 -0.005 0.000 0.291 87 V C -0.261 175.560 176.094 -0.455 0.000 1.024 87 V CA -0.428 61.620 62.300 -0.420 0.000 0.861 87 V CB 0.586 32.206 31.823 -0.339 0.000 0.985 87 V HN 0.425 nan 8.190 nan 0.000 0.436 88 Y N 4.350 124.526 120.300 -0.208 0.000 2.534 88 Y HA 0.536 5.084 4.550 -0.004 0.000 0.329 88 Y C -2.159 173.785 175.900 0.073 0.000 1.154 88 Y CA -2.847 55.219 58.100 -0.057 0.000 1.192 88 Y CB 0.935 39.356 38.460 -0.065 0.000 1.275 88 Y HN 0.425 nan 8.280 nan 0.000 0.491 89 P HA 0.061 nan 4.420 nan 0.000 0.268 89 P C 0.057 177.527 177.300 0.283 0.000 1.208 89 P CA 0.176 63.493 63.100 0.362 0.000 0.777 89 P CB 0.578 32.407 31.700 0.214 0.000 0.875 90 G N 2.676 111.654 108.800 0.296 0.000 2.535 90 G HA2 0.425 4.382 3.960 -0.005 0.000 0.282 90 G HA3 0.425 4.382 3.960 -0.005 0.000 0.282 90 G C -2.463 172.511 174.900 0.123 0.000 1.350 90 G CA -1.251 43.965 45.100 0.195 0.000 1.039 90 G HN 0.337 nan 8.290 nan 0.000 0.509 91 P HA 0.282 nan 4.420 nan 0.000 0.276 91 P C -0.465 176.893 177.300 0.096 0.000 1.252 91 P CA -0.154 63.010 63.100 0.106 0.000 0.802 91 P CB 1.284 33.042 31.700 0.097 0.000 1.035 92 A N 1.413 124.297 122.820 0.106 0.000 3.048 92 A HA 0.289 4.606 4.320 -0.005 0.000 0.264 92 A C 0.927 178.641 177.584 0.217 0.000 1.796 92 A CA -0.067 52.019 52.037 0.082 0.000 1.445 92 A CB -1.729 17.268 19.000 -0.004 0.000 1.074 92 A HN 0.584 nan 8.150 nan 0.000 0.621 93 T N -1.751 112.872 114.554 0.114 0.000 2.874 93 T HA 0.413 4.761 4.350 -0.005 0.000 0.281 93 T C -1.827 172.888 174.700 0.025 0.000 0.994 93 T CA -1.685 60.427 62.100 0.020 0.000 1.015 93 T CB 0.986 69.830 68.868 -0.040 0.000 1.028 93 T HN 0.110 nan 8.240 nan 0.000 0.523 94 P HA -0.104 nan 4.420 nan 0.000 0.217 94 P C 1.435 178.742 177.300 0.011 0.000 1.148 94 P CA 1.012 64.105 63.100 -0.012 0.000 0.828 94 P CB 0.127 31.620 31.700 -0.345 0.000 0.783 95 E N -0.695 119.470 120.200 -0.058 0.000 2.051 95 E HA -0.242 4.105 4.350 -0.005 0.000 0.192 95 E C 2.006 178.575 176.600 -0.052 0.000 0.991 95 E CA 1.022 57.394 56.400 -0.046 0.000 0.799 95 E CB -0.183 29.487 29.700 -0.050 0.000 0.748 95 E HN 0.088 nan 8.360 nan 0.000 0.449 96 Q N 0.318 120.090 119.800 -0.048 0.000 2.079 96 Q HA -0.084 4.253 4.340 -0.005 0.000 0.200 96 Q C 2.386 178.313 176.000 -0.121 0.000 0.974 96 Q CA 0.926 56.679 55.803 -0.083 0.000 0.840 96 Q CB -0.241 28.477 28.738 -0.034 0.000 0.898 96 Q HN 0.407 nan 8.270 nan 0.000 0.430 97 L N 0.804 121.982 121.223 -0.076 0.000 2.265 97 L HA -0.148 4.189 4.340 -0.005 0.000 0.215 97 L C 2.153 179.046 176.870 0.039 0.000 1.117 97 L CA 0.758 55.536 54.840 -0.104 0.000 0.782 97 L CB -0.487 41.404 42.059 -0.279 0.000 0.914 97 L HN 0.380 nan 8.230 nan 0.000 0.441 98 N N 0.362 119.089 118.700 0.044 0.000 2.244 98 N HA -0.167 4.570 4.740 -0.005 0.000 0.183 98 N C 2.011 177.482 175.510 -0.064 0.000 1.016 98 N CA 0.737 53.808 53.050 0.035 0.000 0.866 98 N CB 0.194 38.681 38.487 -0.001 0.000 0.980 98 N HN 0.326 nan 8.380 nan 0.000 0.430 99 R N -0.352 120.029 120.500 -0.198 0.000 2.075 99 R HA 0.146 4.483 4.340 -0.005 0.000 0.226 99 R C 0.817 176.851 176.300 -0.443 0.000 1.114 99 R CA 0.942 56.795 56.100 -0.412 0.000 0.972 99 R CB 0.170 30.048 30.300 -0.703 0.000 0.869 99 R HN 0.208 nan 8.270 nan 0.000 0.437 100 G N -1.066 107.527 108.800 -0.345 0.000 2.324 100 G HA2 0.117 4.074 3.960 -0.005 0.000 0.293 100 G HA3 0.117 4.074 3.960 -0.005 0.000 0.293 100 G C -1.287 173.509 174.900 -0.173 0.000 1.297 100 G CA -1.037 43.965 45.100 -0.162 0.000 0.853 100 G HN -0.053 nan 8.290 nan 0.000 0.535 101 V N 0.833 120.590 119.914 -0.263 0.000 2.720 101 V HA 0.399 4.516 4.120 -0.005 0.000 0.307 101 V C 0.557 176.492 176.094 -0.264 0.000 1.071 101 V CA 0.882 62.914 62.300 -0.447 0.000 1.199 101 V CB 0.752 32.198 31.823 -0.629 0.000 0.900 101 V HN 0.904 nan 8.190 nan 0.000 0.494 102 S N 3.313 118.833 115.700 -0.300 0.000 2.618 102 S HA 0.661 5.129 4.470 -0.005 0.000 0.277 102 S C -0.799 173.655 174.600 -0.243 0.000 1.138 102 S CA -0.683 57.390 58.200 -0.212 0.000 0.844 102 S CB 1.424 64.591 63.200 -0.055 0.000 1.127 102 S HN 0.371 nan 8.310 nan 0.000 0.474 103 F N 1.593 121.541 119.950 -0.002 0.000 2.518 103 F HA 0.290 4.814 4.527 -0.005 0.000 0.359 103 F C 1.733 177.531 175.800 -0.003 0.000 1.118 103 F CA 0.044 58.043 58.000 -0.002 0.000 1.287 103 F CB 0.467 39.484 39.000 0.029 0.000 1.132 103 F HN 0.829 nan 8.300 nan 0.000 0.587 104 A N 1.764 124.687 122.820 0.171 0.000 1.908 104 A HA -0.090 4.227 4.320 -0.005 0.000 0.218 104 A C 0.740 178.401 177.584 0.128 0.000 1.181 104 A CA 1.319 53.422 52.037 0.110 0.000 0.627 104 A CB -0.311 18.742 19.000 0.089 0.000 0.818 104 A HN 0.644 nan 8.150 nan 0.000 0.445 105 E N -1.420 118.863 120.200 0.137 0.000 2.227 105 E HA 0.250 4.597 4.350 -0.005 0.000 0.268 105 E C 0.309 176.966 176.600 0.094 0.000 0.907 105 E CA -0.452 56.008 56.400 0.101 0.000 0.786 105 E CB 1.487 31.230 29.700 0.072 0.000 1.191 105 E HN 0.474 nan 8.360 nan 0.000 0.411 106 E N 2.355 122.599 120.200 0.073 0.000 2.085 106 E HA -0.196 4.151 4.350 -0.005 0.000 0.194 106 E C 0.335 176.947 176.600 0.020 0.000 0.994 106 E CA 0.845 57.279 56.400 0.057 0.000 0.801 106 E CB 0.123 29.852 29.700 0.048 0.000 0.743 106 E HN 0.427 nan 8.360 nan 0.000 0.453 107 N N 0.707 119.413 118.700 0.011 0.000 3.034 107 N HA 0.003 4.740 4.740 -0.005 0.000 0.265 107 N C -1.045 174.444 175.510 -0.035 0.000 1.166 107 N CA -0.239 52.803 53.050 -0.013 0.000 1.081 107 N CB 0.393 38.879 38.487 -0.002 0.000 1.378 107 N HN 0.042 nan 8.380 nan 0.000 0.520 108 E N 1.033 121.177 120.200 -0.093 0.000 2.221 108 E HA 0.378 4.726 4.350 -0.005 0.000 0.268 108 E C -1.523 174.963 176.600 -0.189 0.000 0.933 108 E CA -0.757 55.554 56.400 -0.148 0.000 0.809 108 E CB 1.802 31.346 29.700 -0.261 0.000 1.190 108 E HN 0.191 nan 8.360 nan 0.000 0.406 109 S N 3.484 119.100 115.700 -0.140 0.000 2.532 109 S HA 0.333 4.800 4.470 -0.005 0.000 0.299 109 S C 0.371 174.928 174.600 -0.073 0.000 1.105 109 S CA -0.681 57.457 58.200 -0.104 0.000 1.018 109 S CB 0.491 63.663 63.200 -0.046 0.000 1.021 109 S HN 0.634 nan 8.310 nan 0.000 0.483 110 L N 3.046 124.231 121.223 -0.062 0.000 2.622 110 L HA 0.127 4.464 4.340 -0.005 0.000 0.233 110 L C 1.354 178.260 176.870 0.060 0.000 1.156 110 L CA 0.525 55.385 54.840 0.033 0.000 0.866 110 L CB -0.116 41.959 42.059 0.026 0.000 0.980 110 L HN 0.616 nan 8.230 nan 0.000 0.448 111 D N -0.943 119.473 120.400 0.027 0.000 2.369 111 D HA 0.002 4.640 4.640 -0.005 0.000 0.211 111 D C 0.283 176.606 176.300 0.039 0.000 1.077 111 D CA -0.008 54.012 54.000 0.034 0.000 0.842 111 D CB 0.291 41.100 40.800 0.014 0.000 0.947 111 D HN 0.096 nan 8.370 nan 0.000 0.509 112 D N 0.256 120.680 120.400 0.040 0.000 2.358 112 D HA 0.075 4.713 4.640 -0.005 0.000 0.244 112 D C 1.407 177.744 176.300 0.062 0.000 1.163 112 D CA -0.155 53.870 54.000 0.040 0.000 0.945 112 D CB 0.941 41.758 40.800 0.028 0.000 1.152 112 D HN 0.059 nan 8.370 nan 0.000 0.451 113 Q N 0.020 119.852 119.800 0.052 0.000 2.167 113 Q HA -0.070 4.267 4.340 -0.005 0.000 0.202 113 Q C 0.356 176.399 176.000 0.072 0.000 0.970 113 Q CA 0.806 56.646 55.803 0.061 0.000 0.855 113 Q CB 0.228 28.993 28.738 0.044 0.000 0.911 113 Q HN 0.383 nan 8.270 nan 0.000 0.438 114 N N 0.120 118.855 118.700 0.057 0.000 2.346 114 N HA 0.328 5.065 4.740 -0.005 0.000 0.289 114 N C -1.592 173.949 175.510 0.052 0.000 1.027 114 N CA -0.192 52.888 53.050 0.050 0.000 0.864 114 N CB 1.318 39.825 38.487 0.033 0.000 1.370 114 N HN -0.060 nan 8.380 nan 0.000 0.481 115 I N 1.806 122.405 120.570 0.049 0.000 2.406 115 I HA 0.228 4.395 4.170 -0.005 0.000 0.290 115 I C -0.200 175.941 176.117 0.040 0.000 0.999 115 I CA -0.577 60.769 61.300 0.076 0.000 1.124 115 I CB 1.966 40.046 38.000 0.133 0.000 1.289 115 I HN 0.341 nan 8.210 nan 0.000 0.441 116 S N 6.921 122.679 115.700 0.097 0.000 2.454 116 S HA 0.686 5.153 4.470 -0.005 0.000 0.306 116 S C -0.420 174.236 174.600 0.094 0.000 1.100 116 S CA -0.509 57.728 58.200 0.062 0.000 1.087 116 S CB 1.387 64.625 63.200 0.063 0.000 1.019 116 S HN 0.341 nan 8.310 nan 0.000 0.480 117 I N 2.161 122.723 120.570 -0.015 0.000 2.533 117 I HA 0.634 4.802 4.170 -0.005 0.000 0.290 117 I C -0.175 175.951 176.117 0.015 0.000 1.056 117 I CA -0.794 60.455 61.300 -0.086 0.000 1.057 117 I CB 1.931 39.792 38.000 -0.231 0.000 1.240 117 I HN 0.667 nan 8.210 nan 0.000 0.423 118 A N 4.011 126.775 122.820 -0.094 0.000 2.337 118 A HA 0.990 5.307 4.320 -0.005 0.000 0.331 118 A C -0.242 177.068 177.584 -0.457 0.000 1.137 118 A CA -0.552 51.393 52.037 -0.155 0.000 0.807 118 A CB 1.663 20.524 19.000 -0.230 0.000 1.250 118 A HN 0.872 nan 8.150 nan 0.000 0.468 119 G N -0.393 108.087 108.800 -0.534 0.000 2.718 119 G HA2 0.534 4.491 3.960 -0.005 0.000 0.295 119 G HA3 0.534 4.491 3.960 -0.005 0.000 0.295 119 G C -1.259 173.303 174.900 -0.562 0.000 1.421 119 G CA -0.675 43.893 45.100 -0.886 0.000 0.902 119 G HN 0.863 nan 8.290 nan 0.000 0.501 120 H N -0.401 118.348 119.070 -0.535 0.000 2.757 120 H HA 0.485 5.038 4.556 -0.005 0.000 0.370 120 H C 0.333 175.588 175.328 -0.121 0.000 1.172 120 H CA 1.453 57.309 56.048 -0.320 0.000 1.426 120 H CB 1.331 30.985 29.762 -0.180 0.000 1.438 120 H HN 0.425 nan 8.280 nan 0.000 0.612 121 T N 3.285 117.958 114.554 0.199 0.000 2.930 121 T HA 0.339 4.686 4.350 -0.005 0.000 0.313 121 T C -1.814 173.108 174.700 0.371 0.000 1.019 121 T CA -0.594 61.641 62.100 0.224 0.000 1.004 121 T CB -0.198 68.769 68.868 0.164 0.000 0.987 121 T HN 0.372 nan 8.240 nan 0.000 0.456 122 F N 7.868 127.927 119.950 0.182 0.000 2.902 122 F HA 0.348 4.872 4.527 -0.005 0.000 0.368 122 F C 0.893 176.758 175.800 0.108 0.000 1.202 122 F CA -2.251 55.838 58.000 0.147 0.000 1.109 122 F CB 0.483 39.572 39.000 0.148 0.000 1.418 122 F HN 0.600 nan 8.300 nan 0.000 0.527 123 I N -0.116 120.438 120.570 -0.027 0.000 2.399 123 I HA -0.194 3.973 4.170 -0.005 0.000 0.254 123 I C 1.149 177.066 176.117 -0.333 0.000 1.146 123 I CA 1.543 62.765 61.300 -0.131 0.000 1.412 123 I CB -0.155 37.813 38.000 -0.053 0.000 1.076 123 I HN 0.266 nan 8.210 nan 0.000 0.432 124 D N 1.531 121.467 120.400 -0.772 0.000 2.218 124 D HA -0.069 4.568 4.640 -0.005 0.000 0.204 124 D C 0.857 176.855 176.300 -0.504 0.000 0.976 124 D CA 1.167 54.731 54.000 -0.727 0.000 0.853 124 D CB -0.096 40.049 40.800 -1.092 0.000 0.939 124 D HN 0.486 nan 8.370 nan 0.000 0.481 125 R N 0.002 120.218 120.500 -0.474 0.000 2.477 125 R HA 0.200 4.537 4.340 -0.005 0.000 0.285 125 R C -1.933 174.358 176.300 -0.015 0.000 1.415 125 R CA -1.380 54.629 56.100 -0.152 0.000 1.446 125 R CB 1.600 31.866 30.300 -0.056 0.000 1.110 125 R HN -0.049 nan 8.270 nan 0.000 0.590 126 P HA -0.215 nan 4.420 nan 0.000 0.218 126 P C 0.185 177.518 177.300 0.054 0.000 1.152 126 P CA 1.354 64.459 63.100 0.008 0.000 0.857 126 P CB 0.249 31.945 31.700 -0.007 0.000 0.787 127 N N -2.824 115.922 118.700 0.077 0.000 2.275 127 N HA 0.041 4.778 4.740 -0.005 0.000 0.236 127 N C -0.462 175.137 175.510 0.149 0.000 1.154 127 N CA -0.283 52.822 53.050 0.092 0.000 0.866 127 N CB 0.100 38.627 38.487 0.067 0.000 1.093 127 N HN 0.179 nan 8.380 nan 0.000 0.515 128 Y N 2.875 123.196 120.300 0.036 0.000 2.365 128 Y HA 0.087 4.634 4.550 -0.005 0.000 0.340 128 Y C 1.313 177.238 175.900 0.041 0.000 1.016 128 Y CA 0.024 58.149 58.100 0.042 0.000 1.196 128 Y CB 0.057 38.559 38.460 0.070 0.000 1.167 128 Y HN 0.183 nan 8.280 nan 0.000 0.509 129 Q N 2.130 121.676 119.800 -0.422 0.000 2.146 129 Q HA -0.358 3.980 4.340 -0.005 0.000 0.412 129 Q C 0.092 176.023 176.000 -0.116 0.000 0.668 129 Q CA 2.207 57.719 55.803 -0.485 0.000 0.931 129 Q CB -1.164 27.060 28.738 -0.855 0.000 2.824 129 Q HN 0.712 nan 8.270 nan 0.000 0.873 130 F N 0.543 120.349 119.950 -0.239 0.000 2.668 130 F HA 0.187 4.710 4.527 -0.005 0.000 0.297 130 F C 1.864 177.577 175.800 -0.144 0.000 1.124 130 F CA 0.690 58.559 58.000 -0.218 0.000 1.353 130 F CB -0.284 38.551 39.000 -0.275 0.000 0.992 130 F HN 0.280 nan 8.300 nan 0.000 0.524 131 T N -0.458 114.161 114.554 0.107 0.000 2.788 131 T HA -0.232 4.115 4.350 -0.005 0.000 0.268 131 T C 1.721 176.458 174.700 0.062 0.000 1.044 131 T CA 1.595 63.760 62.100 0.109 0.000 1.139 131 T CB -0.149 68.807 68.868 0.146 0.000 0.867 131 T HN 0.111 nan 8.240 nan 0.000 0.454 132 N N 0.465 119.187 118.700 0.036 0.000 2.251 132 N HA 0.141 4.879 4.740 -0.005 0.000 0.217 132 N C 1.107 176.583 175.510 -0.057 0.000 1.124 132 N CA -0.140 52.915 53.050 0.008 0.000 0.843 132 N CB -0.265 38.233 38.487 0.018 0.000 1.024 132 N HN 0.087 nan 8.380 nan 0.000 0.501 133 L N 1.227 122.356 121.223 -0.156 0.000 2.187 133 L HA -0.135 4.202 4.340 -0.005 0.000 0.213 133 L C 1.970 178.676 176.870 -0.273 0.000 1.100 133 L CA 1.657 56.247 54.840 -0.416 0.000 0.765 133 L CB -0.405 41.098 42.059 -0.926 0.000 0.904 133 L HN 0.288 nan 8.230 nan 0.000 0.437 134 K N -1.100 119.289 120.400 -0.019 0.000 2.360 134 K HA -0.065 4.253 4.320 -0.005 0.000 0.201 134 K C 1.695 178.353 176.600 0.096 0.000 1.046 134 K CA 1.196 57.592 56.287 0.182 0.000 0.945 134 K CB -0.569 32.034 32.500 0.172 0.000 0.750 134 K HN 0.300 nan 8.250 nan 0.000 0.464 135 A N 1.487 124.323 122.820 0.027 0.000 2.168 135 A HA 0.201 4.519 4.320 -0.005 0.000 0.215 135 A C 1.268 178.862 177.584 0.016 0.000 1.152 135 A CA 0.597 52.646 52.037 0.021 0.000 0.716 135 A CB -0.243 18.762 19.000 0.008 0.000 0.794 135 A HN 0.438 nan 8.150 nan 0.000 0.465 136 A N 1.075 123.897 122.820 0.003 0.000 2.302 136 A HA 0.530 4.847 4.320 -0.005 0.000 0.295 136 A C 0.230 177.844 177.584 0.050 0.000 1.235 136 A CA -0.481 51.557 52.037 0.002 0.000 0.876 136 A CB 0.216 19.181 19.000 -0.059 0.000 1.133 136 A HN 0.217 nan 8.150 nan 0.000 0.533 137 K N 1.489 121.910 120.400 0.035 0.000 2.240 137 K HA 0.304 4.621 4.320 -0.005 0.000 0.237 137 K C 0.140 176.755 176.600 0.026 0.000 1.027 137 K CA -0.872 55.436 56.287 0.036 0.000 0.937 137 K CB 0.652 33.167 32.500 0.024 0.000 1.171 137 K HN 0.726 nan 8.250 nan 0.000 0.479 138 K N 0.137 120.548 120.400 0.018 0.000 2.484 138 K HA 0.027 4.345 4.320 -0.005 0.000 0.280 138 K C 0.674 177.278 176.600 0.008 0.000 1.013 138 K CA 1.397 57.690 56.287 0.010 0.000 1.029 138 K CB -0.285 32.217 32.500 0.002 0.000 0.902 138 K HN 0.737 nan 8.250 nan 0.000 0.481 139 G N 2.163 110.966 108.800 0.005 0.000 2.213 139 G HA2 -0.247 3.711 3.960 -0.005 0.000 0.236 139 G HA3 -0.247 3.711 3.960 -0.005 0.000 0.236 139 G C -0.088 174.811 174.900 -0.002 0.000 0.991 139 G CA 0.123 45.224 45.100 0.002 0.000 0.629 139 G HN 0.637 nan 8.290 nan 0.000 0.517 140 S N 2.603 118.302 115.700 -0.000 0.000 2.549 140 S HA 0.528 4.995 4.470 -0.005 0.000 0.286 140 S C 0.939 175.520 174.600 -0.032 0.000 1.314 140 S CA -0.006 58.191 58.200 -0.005 0.000 1.062 140 S CB 0.510 63.709 63.200 -0.002 0.000 0.865 140 S HN 0.319 nan 8.310 nan 0.000 0.498 141 M N 3.137 122.710 119.600 -0.046 0.000 2.238 141 M HA 0.280 4.757 4.480 -0.005 0.000 0.347 141 M C -0.397 175.792 176.300 -0.186 0.000 1.173 141 M CA 0.009 55.208 55.300 -0.169 0.000 1.147 141 M CB 0.316 32.785 32.600 -0.218 0.000 1.547 141 M HN 0.272 nan 8.290 nan 0.000 0.455 142 V N 4.529 124.281 119.914 -0.270 0.000 2.525 142 V HA 0.402 4.519 4.120 -0.005 0.000 0.299 142 V C -1.317 174.697 176.094 -0.133 0.000 1.034 142 V CA -0.754 61.478 62.300 -0.114 0.000 0.863 142 V CB 1.714 33.500 31.823 -0.061 0.000 0.999 142 V HN 0.676 nan 8.190 nan 0.000 0.423 143 Y N 4.540 124.959 120.300 0.199 0.000 2.352 143 Y HA 0.656 5.205 4.550 -0.002 0.000 0.339 143 Y C -0.521 175.592 175.900 0.354 0.000 0.992 143 Y CA -0.912 57.339 58.100 0.252 0.000 1.100 143 Y CB 1.846 40.398 38.460 0.154 0.000 1.192 143 Y HN 0.594 nan 8.280 nan 0.000 0.458 144 F N 4.315 124.475 119.950 0.351 0.000 2.434 144 F HA 0.503 5.027 4.527 -0.005 0.000 0.355 144 F C -0.866 175.074 175.800 0.234 0.000 1.115 144 F CA -1.899 56.262 58.000 0.268 0.000 1.010 144 F CB 0.850 40.026 39.000 0.293 0.000 1.234 144 F HN 0.361 nan 8.300 nan 0.000 0.439 145 K N 6.541 127.022 120.400 0.135 0.000 2.268 145 K HA 0.563 4.881 4.320 -0.005 0.000 0.276 145 K C -1.128 175.346 176.600 -0.210 0.000 1.080 145 K CA -0.588 55.687 56.287 -0.020 0.000 0.910 145 K CB 1.406 33.950 32.500 0.074 0.000 1.163 145 K HN 0.430 nan 8.250 nan 0.000 0.465 146 V N -0.173 119.561 119.914 -0.300 0.000 2.686 146 V HA 0.796 4.914 4.120 -0.005 0.000 0.306 146 V C 0.564 176.577 176.094 -0.135 0.000 1.065 146 V CA -0.359 61.771 62.300 -0.284 0.000 0.894 146 V CB 0.984 32.518 31.823 -0.482 0.000 1.004 146 V HN 0.908 nan 8.190 nan 0.000 0.424 147 G N 5.148 113.902 108.800 -0.077 0.000 2.611 147 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.301 147 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.301 147 G C 0.247 175.125 174.900 -0.037 0.000 1.233 147 G CA 0.975 46.048 45.100 -0.045 0.000 0.993 147 G HN 2.154 nan 8.290 nan 0.000 0.553 148 N N 2.034 120.716 118.700 -0.030 0.000 2.378 148 N HA 0.370 5.107 4.740 -0.005 0.000 0.243 148 N C 0.135 175.633 175.510 -0.021 0.000 1.137 148 N CA 0.834 53.871 53.050 -0.023 0.000 0.862 148 N CB 0.263 38.740 38.487 -0.016 0.000 1.116 148 N HN 1.083 nan 8.380 nan 0.000 0.499 149 E N -2.011 118.172 120.200 -0.028 0.000 2.383 149 E HA 0.442 4.789 4.350 -0.005 0.000 0.275 149 E C -1.405 175.191 176.600 -0.007 0.000 0.918 149 E CA -1.074 55.316 56.400 -0.017 0.000 0.764 149 E CB 1.159 30.850 29.700 -0.015 0.000 1.252 149 E HN -0.093 nan 8.360 nan 0.000 0.449 150 T N 2.143 116.712 114.554 0.026 0.000 2.893 150 T HA 0.324 4.671 4.350 -0.005 0.000 0.324 150 T C -0.401 174.361 174.700 0.103 0.000 1.082 150 T CA -0.679 61.471 62.100 0.083 0.000 0.983 150 T CB 0.320 69.244 68.868 0.093 0.000 1.005 150 T HN 0.247 nan 8.240 nan 0.000 0.475 151 R N 2.620 123.201 120.500 0.136 0.000 2.390 151 R HA 0.463 4.801 4.340 -0.005 0.000 0.291 151 R C -0.038 176.275 176.300 0.023 0.000 1.070 151 R CA -0.501 55.632 56.100 0.055 0.000 1.014 151 R CB 1.149 31.563 30.300 0.190 0.000 1.007 151 R HN 0.413 nan 8.270 nan 0.000 0.466 152 K N 2.689 122.920 120.400 -0.281 0.000 2.270 152 K HA 0.413 4.730 4.320 -0.005 0.000 0.255 152 K C -1.252 175.014 176.600 -0.556 0.000 0.936 152 K CA -0.618 55.493 56.287 -0.294 0.000 0.809 152 K CB 1.653 34.044 32.500 -0.182 0.000 1.131 152 K HN 0.381 nan 8.250 nan 0.000 0.427 153 Y N 0.160 120.368 120.300 -0.152 0.000 2.615 153 Y HA 0.440 4.987 4.550 -0.005 0.000 0.341 153 Y C -0.492 175.324 175.900 -0.140 0.000 1.089 153 Y CA -1.159 56.879 58.100 -0.103 0.000 1.049 153 Y CB 1.893 40.311 38.460 -0.070 0.000 1.296 153 Y HN 0.224 nan 8.280 nan 0.000 0.470 154 K N 1.310 121.757 120.400 0.078 0.000 2.397 154 K HA 0.481 4.798 4.320 -0.005 0.000 0.253 154 K C -1.131 175.484 176.600 0.024 0.000 0.932 154 K CA -1.122 55.172 56.287 0.012 0.000 0.795 154 K CB 2.397 34.894 32.500 -0.005 0.000 1.159 154 K HN 0.586 nan 8.250 nan 0.000 0.424 155 M N 2.652 122.255 119.600 0.005 0.000 2.248 155 M HA 0.001 4.478 4.480 -0.005 0.000 0.345 155 M C 0.331 176.639 176.300 0.014 0.000 1.243 155 M CA 0.562 55.870 55.300 0.013 0.000 1.090 155 M CB 0.563 33.175 32.600 0.020 0.000 1.683 155 M HN 0.790 nan 8.290 nan 0.000 0.450 156 T N 0.363 114.925 114.554 0.012 0.000 2.902 156 T HA 0.429 4.776 4.350 -0.005 0.000 0.287 156 T C 1.096 175.790 174.700 -0.010 0.000 1.048 156 T CA -0.157 61.944 62.100 0.001 0.000 0.941 156 T CB 0.308 69.174 68.868 -0.003 0.000 1.432 156 T HN 0.725 nan 8.240 nan 0.000 0.586 157 S N -0.635 115.053 115.700 -0.020 0.000 2.522 157 S HA 0.117 4.584 4.470 -0.005 0.000 0.227 157 S C 0.807 175.370 174.600 -0.062 0.000 0.986 157 S CA -0.252 57.929 58.200 -0.033 0.000 0.929 157 S CB -0.483 62.700 63.200 -0.028 0.000 0.769 157 S HN 0.583 nan 8.310 nan 0.000 0.529 158 I N 4.430 124.960 120.570 -0.067 0.000 2.260 158 I HA 0.368 4.535 4.170 -0.005 0.000 0.297 158 I C 0.340 176.348 176.117 -0.182 0.000 1.143 158 I CA 0.004 61.239 61.300 -0.109 0.000 1.271 158 I CB -0.910 37.043 38.000 -0.078 0.000 1.461 158 I HN 0.473 nan 8.210 nan 0.000 0.530 159 R N 2.909 123.226 120.500 -0.304 0.000 2.626 159 R HA 0.406 4.743 4.340 -0.005 0.000 0.274 159 R C -0.610 175.152 176.300 -0.898 0.000 1.031 159 R CA -0.849 54.855 56.100 -0.660 0.000 0.898 159 R CB 1.332 31.492 30.300 -0.233 0.000 1.222 159 R HN 0.224 nan 8.270 nan 0.000 0.455 160 D N 0.731 120.009 120.400 -1.870 0.000 2.699 160 D HA -0.147 4.491 4.640 -0.005 0.000 0.239 160 D C -0.704 175.342 176.300 -0.423 0.000 1.136 160 D CA 1.319 54.763 54.000 -0.926 0.000 0.668 160 D CB -0.472 40.125 40.800 -0.339 0.000 1.060 160 D HN 0.536 nan 8.370 nan 0.000 0.429 161 V N -2.118 117.556 119.914 -0.399 0.000 2.628 161 V HA 0.606 4.724 4.120 -0.005 0.000 0.306 161 V C 0.596 176.617 176.094 -0.122 0.000 1.045 161 V CA -1.170 61.009 62.300 -0.202 0.000 0.905 161 V CB 1.927 33.644 31.823 -0.177 0.000 0.997 161 V HN 0.061 nan 8.190 nan 0.000 0.436 162 K N 3.721 124.082 120.400 -0.067 0.000 2.355 162 K HA 0.264 4.582 4.320 -0.005 0.000 0.270 162 K C -1.801 174.783 176.600 -0.026 0.000 1.003 162 K CA -1.104 55.166 56.287 -0.028 0.000 0.957 162 K CB 0.900 33.394 32.500 -0.011 0.000 0.939 162 K HN 0.471 nan 8.250 nan 0.000 0.482 163 P HA -0.227 nan 4.420 nan 0.000 0.216 163 P C 1.161 178.457 177.300 -0.006 0.000 1.153 163 P CA 1.595 64.694 63.100 -0.001 0.000 0.858 163 P CB 0.021 31.732 31.700 0.018 0.000 0.789 164 T N -4.875 109.677 114.554 -0.003 0.000 3.072 164 T HA -0.063 4.284 4.350 -0.005 0.000 0.266 164 T C 1.065 175.758 174.700 -0.012 0.000 1.127 164 T CA 0.947 63.044 62.100 -0.005 0.000 1.107 164 T CB -0.661 68.207 68.868 -0.001 0.000 0.910 164 T HN 0.023 nan 8.240 nan 0.000 0.513 165 D N 1.017 121.405 120.400 -0.021 0.000 2.340 165 D HA 0.210 4.847 4.640 -0.005 0.000 0.217 165 D C -0.066 176.214 176.300 -0.034 0.000 1.081 165 D CA -0.015 53.968 54.000 -0.028 0.000 0.842 165 D CB 0.618 41.397 40.800 -0.036 0.000 0.934 165 D HN 0.312 nan 8.370 nan 0.000 0.511 166 V N 1.214 121.110 119.914 -0.031 0.000 2.461 166 V HA 0.413 4.531 4.120 -0.005 0.000 0.275 166 V C 1.219 177.300 176.094 -0.022 0.000 1.047 166 V CA -0.670 61.610 62.300 -0.032 0.000 0.955 166 V CB 1.250 33.055 31.823 -0.029 0.000 0.988 166 V HN 0.026 nan 8.190 nan 0.000 0.471 167 G N 2.441 111.227 108.800 -0.023 0.000 2.572 167 G HA2 0.333 4.291 3.960 -0.005 0.000 0.261 167 G HA3 0.333 4.291 3.960 -0.005 0.000 0.261 167 G C 1.021 175.914 174.900 -0.012 0.000 1.197 167 G CA -0.092 44.998 45.100 -0.016 0.000 0.870 167 G HN 0.614 nan 8.290 nan 0.000 0.548 168 V N 0.869 120.778 119.914 -0.008 0.000 2.568 168 V HA -0.014 4.104 4.120 -0.005 0.000 0.253 168 V C 1.845 177.936 176.094 -0.005 0.000 1.072 168 V CA 1.531 63.828 62.300 -0.005 0.000 1.084 168 V CB -0.400 31.421 31.823 -0.003 0.000 0.676 168 V HN 0.503 nan 8.190 nan 0.000 0.469 169 L N -0.384 120.835 121.223 -0.006 0.000 2.965 169 L HA 0.323 4.660 4.340 -0.005 0.000 0.254 169 L C 0.739 177.604 176.870 -0.008 0.000 1.220 169 L CA -0.099 54.737 54.840 -0.005 0.000 1.023 169 L CB 0.216 42.272 42.059 -0.004 0.000 1.355 169 L HN 0.183 nan 8.230 nan 0.000 0.545 170 D N 1.269 121.662 120.400 -0.012 0.000 2.328 170 D HA 0.031 4.668 4.640 -0.005 0.000 0.226 170 D C 0.588 176.879 176.300 -0.014 0.000 1.066 170 D CA 0.541 54.531 54.000 -0.017 0.000 0.861 170 D CB 0.453 41.237 40.800 -0.027 0.000 0.912 170 D HN 0.414 nan 8.370 nan 0.000 0.521 171 E N -0.999 119.197 120.200 -0.006 0.000 2.409 171 E HA 0.072 4.420 4.350 -0.005 0.000 0.280 171 E C -0.527 176.076 176.600 0.006 0.000 1.079 171 E CA -0.536 55.864 56.400 -0.001 0.000 0.840 171 E CB 0.417 30.115 29.700 -0.003 0.000 1.309 171 E HN -0.128 nan 8.360 nan 0.000 0.447 172 Q N 0.496 120.303 119.800 0.013 0.000 2.407 172 Q HA -0.269 4.068 4.340 -0.005 0.000 0.277 172 Q C 0.638 176.646 176.000 0.013 0.000 1.161 172 Q CA 1.592 57.405 55.803 0.017 0.000 0.924 172 Q CB -1.471 27.277 28.738 0.016 0.000 1.318 172 Q HN 0.649 nan 8.270 nan 0.000 0.513 173 K N -1.291 119.116 120.400 0.011 0.000 2.444 173 K HA 0.233 4.550 4.320 -0.005 0.000 0.193 173 K C 0.881 177.486 176.600 0.009 0.000 1.024 173 K CA 0.754 57.046 56.287 0.008 0.000 1.077 173 K CB 0.630 33.133 32.500 0.004 0.000 0.833 173 K HN 0.210 nan 8.250 nan 0.000 0.517 174 G N 0.956 109.764 108.800 0.013 0.000 3.176 174 G HA2 0.206 4.163 3.960 -0.005 0.000 0.272 174 G HA3 0.206 4.163 3.960 -0.005 0.000 0.272 174 G C -0.584 174.326 174.900 0.016 0.000 1.349 174 G CA -0.621 44.487 45.100 0.013 0.000 0.953 174 G HN -0.035 nan 8.290 nan 0.000 0.559 175 K N -0.314 120.095 120.400 0.015 0.000 2.361 175 K HA 0.149 4.466 4.320 -0.005 0.000 0.196 175 K C 0.191 176.804 176.600 0.022 0.000 1.039 175 K CA 0.097 56.394 56.287 0.017 0.000 1.001 175 K CB -0.105 32.402 32.500 0.012 0.000 0.795 175 K HN 0.335 nan 8.250 nan 0.000 0.495 176 D N 1.898 122.312 120.400 0.023 0.000 2.399 176 D HA 0.006 4.644 4.640 -0.005 0.000 0.241 176 D C -0.039 176.294 176.300 0.054 0.000 1.133 176 D CA 0.285 54.303 54.000 0.030 0.000 0.890 176 D CB 0.628 41.443 40.800 0.025 0.000 1.201 176 D HN -0.080 nan 8.370 nan 0.000 0.432 177 K N 1.504 121.946 120.400 0.070 0.000 2.258 177 K HA 0.158 4.476 4.320 -0.005 0.000 0.264 177 K C 0.452 177.167 176.600 0.193 0.000 1.007 177 K CA -0.145 56.217 56.287 0.125 0.000 0.941 177 K CB 0.663 33.250 32.500 0.145 0.000 0.966 177 K HN 0.612 nan 8.250 nan 0.000 0.480 178 Q N 0.315 120.233 119.800 0.196 0.000 2.511 178 Q HA 0.599 4.937 4.340 -0.005 0.000 0.289 178 Q C -1.602 174.411 176.000 0.023 0.000 1.021 178 Q CA -1.061 54.836 55.803 0.157 0.000 0.785 178 Q CB 1.355 30.137 28.738 0.073 0.000 1.472 178 Q HN 0.229 nan 8.270 nan 0.000 0.411 179 L N 1.095 122.220 121.223 -0.163 0.000 2.356 179 L HA 0.544 4.882 4.340 -0.005 0.000 0.277 179 L C -1.031 175.724 176.870 -0.192 0.000 0.996 179 L CA 0.004 54.652 54.840 -0.321 0.000 0.822 179 L CB 2.494 44.100 42.059 -0.755 0.000 1.256 179 L HN 0.863 nan 8.230 nan 0.000 0.413 180 T N 5.420 119.896 114.554 -0.129 0.000 2.770 180 T HA 0.563 4.910 4.350 -0.005 0.000 0.297 180 T C -0.262 174.387 174.700 -0.086 0.000 0.997 180 T CA -0.306 61.752 62.100 -0.070 0.000 0.949 180 T CB 0.311 69.166 68.868 -0.021 0.000 0.941 180 T HN 0.270 nan 8.240 nan 0.000 0.457 181 L N 4.840 126.004 121.223 -0.098 0.000 2.282 181 L HA 0.613 4.950 4.340 -0.005 0.000 0.288 181 L C -0.314 176.549 176.870 -0.010 0.000 1.033 181 L CA -0.833 53.905 54.840 -0.170 0.000 0.807 181 L CB 1.175 42.918 42.059 -0.528 0.000 1.209 181 L HN 0.500 nan 8.230 nan 0.000 0.423 182 I N 2.198 122.807 120.570 0.065 0.000 2.406 182 I HA 0.271 4.438 4.170 -0.005 0.000 0.290 182 I C 0.320 176.517 176.117 0.134 0.000 0.999 182 I CA -0.511 60.852 61.300 0.105 0.000 1.124 182 I CB 2.209 40.236 38.000 0.045 0.000 1.289 182 I HN 0.571 nan 8.210 nan 0.000 0.441 183 T N 2.899 117.538 114.554 0.141 0.000 2.806 183 T HA 0.786 5.133 4.350 -0.005 0.000 0.290 183 T C -0.220 174.456 174.700 -0.040 0.000 0.966 183 T CA -0.624 61.531 62.100 0.092 0.000 1.060 183 T CB 1.642 70.599 68.868 0.149 0.000 0.927 183 T HN 0.669 nan 8.240 nan 0.000 0.485 184 A N 2.465 125.134 122.820 -0.251 0.000 2.374 184 A HA 0.841 5.158 4.320 -0.005 0.000 0.317 184 A C -0.692 176.737 177.584 -0.258 0.000 1.094 184 A CA -0.663 51.123 52.037 -0.418 0.000 0.765 184 A CB 1.643 19.908 19.000 -1.225 0.000 1.268 184 A HN 0.970 nan 8.150 nan 0.000 0.438 185 D N -0.117 120.398 120.400 0.192 0.000 2.694 185 D HA 0.382 5.019 4.640 -0.005 0.000 0.260 185 D C -1.192 175.444 176.300 0.560 0.000 1.250 185 D CA 0.489 54.749 54.000 0.434 0.000 0.763 185 D CB 1.268 42.229 40.800 0.268 0.000 1.311 185 D HN 0.739 nan 8.370 nan 0.000 0.420 186 D N 0.844 121.508 120.400 0.441 0.000 2.828 186 D HA -0.267 4.371 4.640 -0.005 0.000 0.241 186 D C -1.417 174.993 176.300 0.184 0.000 1.142 186 D CA 0.550 54.703 54.000 0.255 0.000 0.755 186 D CB -1.243 39.664 40.800 0.178 0.000 1.014 186 D HN 0.352 nan 8.370 nan 0.000 0.420 187 Y N 1.797 122.030 120.300 -0.112 0.000 2.497 187 Y HA 0.238 4.785 4.550 -0.004 0.000 0.334 187 Y C 0.639 176.357 175.900 -0.303 0.000 1.199 187 Y CA 0.027 57.800 58.100 -0.545 0.000 1.425 187 Y CB 0.539 38.312 38.460 -1.145 0.000 1.291 187 Y HN 0.318 nan 8.280 nan 0.000 0.562 188 N N 4.799 122.948 118.700 -0.918 0.000 2.546 188 N HA 0.089 4.826 4.740 -0.005 0.000 0.238 188 N C 0.653 175.666 175.510 -0.827 0.000 0.984 188 N CA -0.199 52.476 53.050 -0.625 0.000 0.935 188 N CB 0.589 38.835 38.487 -0.402 0.000 1.122 188 N HN 0.874 nan 8.380 nan 0.000 0.510 189 E N 3.341 123.255 120.200 -0.475 0.000 2.171 189 E HA -0.285 4.063 4.350 -0.005 0.000 0.197 189 E C 0.711 177.174 176.600 -0.227 0.000 0.997 189 E CA 1.204 57.447 56.400 -0.263 0.000 0.810 189 E CB 0.114 29.762 29.700 -0.086 0.000 0.738 189 E HN 0.586 nan 8.360 nan 0.000 0.467 190 K N 0.719 120.988 120.400 -0.218 0.000 1.979 190 K HA -0.066 4.251 4.320 -0.005 0.000 0.213 190 K C 2.549 179.048 176.600 -0.168 0.000 1.036 190 K CA 1.778 57.974 56.287 -0.152 0.000 0.954 190 K CB -0.628 31.801 32.500 -0.118 0.000 0.743 190 K HN 0.262 nan 8.250 nan 0.000 0.443 191 T N -0.988 113.450 114.554 -0.193 0.000 3.155 191 T HA 0.022 4.369 4.350 -0.005 0.000 0.264 191 T C 1.268 175.844 174.700 -0.207 0.000 1.160 191 T CA 0.585 62.586 62.100 -0.165 0.000 1.075 191 T CB -0.672 68.111 68.868 -0.142 0.000 0.921 191 T HN 0.506 nan 8.240 nan 0.000 0.533 192 G N 0.380 108.971 108.800 -0.348 0.000 2.356 192 G HA2 -0.132 3.825 3.960 -0.005 0.000 0.296 192 G HA3 -0.132 3.825 3.960 -0.005 0.000 0.296 192 G C -0.099 174.614 174.900 -0.312 0.000 1.022 192 G CA 0.213 45.097 45.100 -0.359 0.000 0.961 192 G HN 0.812 nan 8.290 nan 0.000 0.510 193 V N -1.208 118.394 119.914 -0.520 0.000 2.925 193 V HA 0.650 4.767 4.120 -0.005 0.000 0.311 193 V C -0.285 175.661 176.094 -0.246 0.000 1.104 193 V CA -1.333 60.843 62.300 -0.207 0.000 0.954 193 V CB 1.796 33.578 31.823 -0.069 0.000 1.022 193 V HN 0.350 nan 8.190 nan 0.000 0.427 194 W N 2.859 124.227 121.300 0.113 0.000 2.481 194 W HA 0.388 5.046 4.660 -0.004 0.000 0.320 194 W C 1.363 177.912 176.519 0.050 0.000 1.209 194 W CA -0.260 57.168 57.345 0.139 0.000 1.400 194 W CB 0.468 30.010 29.460 0.136 0.000 1.361 194 W HN 0.621 nan 8.180 nan 0.000 0.456 195 E N 1.919 122.219 120.200 0.167 0.000 2.153 195 E HA -0.134 4.213 4.350 -0.005 0.000 0.194 195 E C 0.471 177.150 176.600 0.133 0.000 0.988 195 E CA 1.182 57.644 56.400 0.103 0.000 0.811 195 E CB 0.089 29.816 29.700 0.045 0.000 0.746 195 E HN 0.201 nan 8.360 nan 0.000 0.466 196 K N 1.458 121.970 120.400 0.186 0.000 2.389 196 K HA 0.364 4.682 4.320 -0.005 0.000 0.261 196 K C -0.108 176.588 176.600 0.159 0.000 1.014 196 K CA -0.173 56.206 56.287 0.153 0.000 0.920 196 K CB 1.599 34.190 32.500 0.150 0.000 1.149 196 K HN -0.021 nan 8.250 nan 0.000 0.444 197 R N 1.624 122.196 120.500 0.120 0.000 2.750 197 R HA 0.490 4.827 4.340 -0.005 0.000 0.281 197 R C -0.363 175.984 176.300 0.078 0.000 0.972 197 R CA -1.110 55.050 56.100 0.100 0.000 0.912 197 R CB 1.939 32.299 30.300 0.100 0.000 1.187 197 R HN 0.111 nan 8.270 nan 0.000 0.464 198 K N 2.504 122.962 120.400 0.097 0.000 2.378 198 K HA 0.471 4.788 4.320 -0.005 0.000 0.252 198 K C -0.647 176.013 176.600 0.101 0.000 0.931 198 K CA -0.783 55.549 56.287 0.074 0.000 0.794 198 K CB 2.157 34.746 32.500 0.149 0.000 1.181 198 K HN 0.417 nan 8.250 nan 0.000 0.425 199 I N 3.074 123.611 120.570 -0.056 0.000 2.392 199 I HA 0.454 4.621 4.170 -0.005 0.000 0.295 199 I C -0.377 175.602 176.117 -0.229 0.000 0.985 199 I CA -0.753 60.529 61.300 -0.030 0.000 1.221 199 I CB 0.434 38.402 38.000 -0.053 0.000 1.366 199 I HN 0.381 nan 8.210 nan 0.000 0.467 200 F N 4.341 124.227 119.950 -0.106 0.000 2.547 200 F HA 0.552 5.076 4.527 -0.004 0.000 0.316 200 F C -0.100 175.621 175.800 -0.132 0.000 1.121 200 F CA -0.857 57.065 58.000 -0.130 0.000 0.911 200 F CB 2.023 40.906 39.000 -0.195 0.000 1.179 200 F HN -0.020 nan 8.300 nan 0.000 0.443 201 V N 2.564 122.502 119.914 0.039 0.000 2.540 201 V HA 0.872 4.989 4.120 -0.005 0.000 0.302 201 V C -0.576 175.514 176.094 -0.006 0.000 1.035 201 V CA -0.880 61.416 62.300 -0.005 0.000 0.873 201 V CB 1.633 33.447 31.823 -0.015 0.000 0.992 201 V HN 0.888 nan 8.190 nan 0.000 0.428 202 A N 2.986 125.785 122.820 -0.036 0.000 2.343 202 A HA 0.826 5.144 4.320 -0.005 0.000 0.308 202 A C 0.027 177.662 177.584 0.085 0.000 1.092 202 A CA -0.508 51.529 52.037 -0.001 0.000 0.751 202 A CB 1.362 20.327 19.000 -0.059 0.000 1.203 202 A HN 0.901 nan 8.150 nan 0.000 0.452 203 T N -0.051 114.576 114.554 0.123 0.000 2.907 203 T HA 0.520 4.867 4.350 -0.005 0.000 0.284 203 T C 0.099 174.912 174.700 0.187 0.000 1.004 203 T CA -0.648 61.549 62.100 0.162 0.000 1.063 203 T CB 1.149 70.062 68.868 0.075 0.000 0.992 203 T HN 0.749 nan 8.240 nan 0.000 0.483 204 E N 0.850 121.143 120.200 0.155 0.000 2.502 204 E HA 0.200 4.547 4.350 -0.005 0.000 0.261 204 E C -0.879 175.661 176.600 -0.101 0.000 0.974 204 E CA -0.298 56.036 56.400 -0.109 0.000 0.936 204 E CB 0.502 30.138 29.700 -0.107 0.000 0.926 204 E HN 0.536 nan 8.360 nan 0.000 0.459 205 V N 3.961 123.771 119.914 -0.173 0.000 2.876 205 V HA 0.607 4.725 4.120 -0.005 0.000 0.312 205 V C -1.033 174.994 176.094 -0.111 0.000 1.085 205 V CA -0.532 61.705 62.300 -0.105 0.000 0.945 205 V CB 2.103 33.876 31.823 -0.083 0.000 1.017 205 V HN 0.783 nan 8.190 nan 0.000 0.428 206 K N 0.000 120.360 120.400 -0.066 0.000 2.780 206 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 206 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 206 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 206 K HN 0.000 nan 8.250 nan 0.000 0.543