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 3gqq_1_A DATA FIRST_RESID 57 DATA SEQUENCE KQPIGPEDVL GLQRITGDYL CSPEENIYKI DFVRFKIRDX DSGTVLFEIK DATA SEQUENCE KPXXXXXXXX XXXXXXPNAG RFVRYQFTPA FLRLRQVGAT VEFTVGDKPV DATA SEQUENCE NNFRXIERHY FRNQLLKSFD FHFGFCIPSS KNTCEHIYDF PPLSEELISE DATA SEQUENCE XIRHPYETQS DSFYFVDDRL VXHNKADYSY S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 57 K HA 0.000 nan 4.320 nan 0.000 0.191 57 K C 0.000 176.631 176.600 0.051 0.000 0.988 57 K CA 0.000 56.318 56.287 0.052 0.000 0.838 57 K CB 0.000 32.540 32.500 0.067 0.000 1.064 58 Q N 2.670 122.499 119.800 0.049 0.000 2.421 58 Q HA 0.596 4.935 4.340 -0.000 0.000 0.255 58 Q C -1.134 174.900 176.000 0.057 0.000 1.013 58 Q CA -0.550 55.280 55.803 0.047 0.000 0.895 58 Q CB -0.680 28.081 28.738 0.039 0.000 1.271 58 Q HN 0.782 nan 8.270 nan 0.000 0.460 59 P HA 0.377 nan 4.420 nan 0.000 0.271 59 P C -0.964 176.383 177.300 0.079 0.000 1.216 59 P CA -0.178 62.966 63.100 0.073 0.000 0.776 59 P CB 0.628 32.370 31.700 0.071 0.000 0.881 60 I N 1.307 121.941 120.570 0.108 0.000 2.509 60 I HA 0.489 4.659 4.170 -0.000 0.000 0.293 60 I C 0.795 177.058 176.117 0.245 0.000 1.020 60 I CA -0.416 60.961 61.300 0.127 0.000 1.088 60 I CB 1.677 39.733 38.000 0.093 0.000 1.267 60 I HN 0.488 nan 8.210 nan 0.000 0.430 61 G N 5.039 113.947 108.800 0.179 0.000 2.644 61 G HA2 0.597 4.557 3.960 -0.000 0.000 0.307 61 G HA3 0.597 4.557 3.960 -0.000 0.000 0.307 61 G C -2.383 172.459 174.900 -0.096 0.000 1.250 61 G CA -1.292 43.880 45.100 0.120 0.000 0.996 61 G HN 0.308 nan 8.290 nan 0.000 0.489 62 P HA -0.124 nan 4.420 nan 0.000 0.216 62 P C 1.741 178.847 177.300 -0.323 0.000 1.153 62 P CA 1.423 64.062 63.100 -0.768 0.000 0.858 62 P CB 0.262 31.532 31.700 -0.717 0.000 0.789 63 E N -0.552 119.525 120.200 -0.204 0.000 2.333 63 E HA -0.187 4.163 4.350 -0.000 0.000 0.198 63 E C 0.923 177.463 176.600 -0.100 0.000 1.007 63 E CA 1.119 57.444 56.400 -0.125 0.000 0.845 63 E CB -1.123 28.527 29.700 -0.084 0.000 0.766 63 E HN 0.358 nan 8.360 nan 0.000 0.507 64 D N 1.037 121.378 120.400 -0.098 0.000 2.347 64 D HA -0.034 4.606 4.640 -0.000 0.000 0.213 64 D C 1.869 178.084 176.300 -0.143 0.000 0.985 64 D CA 1.097 55.045 54.000 -0.086 0.000 0.879 64 D CB 0.753 41.522 40.800 -0.051 0.000 0.919 64 D HN 0.318 nan 8.370 nan 0.000 0.526 65 V N -2.686 117.112 119.914 -0.193 0.000 3.539 65 V HA 0.162 4.282 4.120 -0.000 0.000 0.262 65 V C 2.056 178.082 176.094 -0.113 0.000 1.381 65 V CA -0.048 62.088 62.300 -0.273 0.000 1.060 65 V CB -0.380 31.028 31.823 -0.692 0.000 0.842 65 V HN -0.059 nan 8.190 nan 0.000 0.445 66 L N 1.857 123.017 121.223 -0.106 0.000 2.447 66 L HA 0.105 4.445 4.340 -0.000 0.000 0.225 66 L C 2.123 178.970 176.870 -0.038 0.000 1.148 66 L CA 1.697 56.494 54.840 -0.071 0.000 0.808 66 L CB -0.448 41.552 42.059 -0.100 0.000 0.928 66 L HN 0.598 nan 8.230 nan 0.000 0.448 67 G N -1.291 107.493 108.800 -0.027 0.000 3.377 67 G HA2 0.268 4.228 3.960 -0.000 0.000 0.257 67 G HA3 0.268 4.228 3.960 -0.000 0.000 0.257 67 G C 0.460 175.380 174.900 0.034 0.000 1.038 67 G CA -0.447 44.651 45.100 -0.003 0.000 0.809 67 G HN 0.032 nan 8.290 nan 0.000 0.526 68 L N 0.738 121.999 121.223 0.062 0.000 2.485 68 L HA 0.131 4.471 4.340 -0.000 0.000 0.275 68 L C 1.147 178.136 176.870 0.199 0.000 1.207 68 L CA -0.016 54.891 54.840 0.112 0.000 0.855 68 L CB 0.979 43.131 42.059 0.155 0.000 1.114 68 L HN 0.076 nan 8.230 nan 0.000 0.485 69 Q N 3.131 123.010 119.800 0.132 0.000 2.217 69 Q HA 0.292 4.632 4.340 -0.000 0.000 0.217 69 Q C -0.341 175.683 176.000 0.039 0.000 0.844 69 Q CA 0.245 56.152 55.803 0.173 0.000 0.957 69 Q CB 1.095 29.883 28.738 0.083 0.000 1.127 69 Q HN 0.574 nan 8.270 nan 0.000 0.503 70 R N -0.178 120.177 120.500 -0.241 0.000 2.739 70 R HA 0.399 4.739 4.340 -0.000 0.000 0.271 70 R C -0.698 175.105 176.300 -0.828 0.000 1.010 70 R CA -1.087 54.655 56.100 -0.597 0.000 0.897 70 R CB 1.540 31.683 30.300 -0.262 0.000 1.236 70 R HN -0.027 nan 8.270 nan 0.000 0.466 71 I N 1.730 121.765 120.570 -0.892 0.000 2.752 71 I HA -0.069 4.101 4.170 -0.000 0.000 0.287 71 I C 0.764 176.789 176.117 -0.155 0.000 1.188 71 I CA 0.818 61.864 61.300 -0.422 0.000 1.427 71 I CB 0.970 38.852 38.000 -0.197 0.000 1.365 71 I HN 0.682 nan 8.210 nan 0.000 0.585 72 T N 3.104 117.670 114.554 0.020 0.000 2.918 72 T HA 0.259 4.609 4.350 -0.000 0.000 0.302 72 T C 1.193 175.884 174.700 -0.016 0.000 1.045 72 T CA -0.196 61.942 62.100 0.063 0.000 1.114 72 T CB 1.130 70.142 68.868 0.240 0.000 0.965 72 T HN 0.778 nan 8.240 nan 0.000 0.540 73 G N 0.709 109.496 108.800 -0.023 0.000 2.534 73 G HA2 0.170 4.130 3.960 -0.000 0.000 0.217 73 G HA3 0.170 4.130 3.960 -0.000 0.000 0.217 73 G C 0.242 175.091 174.900 -0.086 0.000 1.128 73 G CA 0.317 45.383 45.100 -0.058 0.000 0.784 73 G HN 0.882 nan 8.290 nan 0.000 0.542 74 D N -2.601 117.759 120.400 -0.068 0.000 2.665 74 D HA 0.303 4.943 4.640 -0.000 0.000 0.287 74 D C -1.307 174.940 176.300 -0.089 0.000 1.266 74 D CA -1.028 52.903 54.000 -0.114 0.000 0.830 74 D CB 0.529 41.327 40.800 -0.003 0.000 1.356 74 D HN -0.104 nan 8.370 nan 0.000 0.437 75 Y N 0.791 121.097 120.300 0.009 0.000 2.497 75 Y HA 0.114 4.664 4.550 -0.000 0.000 0.334 75 Y C 1.363 177.417 175.900 0.258 0.000 1.199 75 Y CA -0.084 58.028 58.100 0.020 0.000 1.425 75 Y CB 0.539 38.954 38.460 -0.076 0.000 1.291 75 Y HN 0.253 nan 8.280 nan 0.000 0.562 76 L N 2.740 124.390 121.223 0.711 0.000 2.558 76 L HA 0.099 4.439 4.340 -0.000 0.000 0.225 76 L C 0.368 177.405 176.870 0.278 0.000 1.128 76 L CA 0.212 55.292 54.840 0.400 0.000 0.868 76 L CB -0.948 41.303 42.059 0.320 0.000 1.006 76 L HN 0.818 nan 8.230 nan 0.000 0.454 77 C N -3.891 115.589 119.300 0.300 0.000 3.288 77 C HA 0.802 5.262 4.460 -0.000 0.000 0.318 77 C C 0.324 175.394 174.990 0.133 0.000 1.356 77 C CA -0.912 58.215 59.018 0.180 0.000 1.359 77 C CB 1.193 29.028 27.740 0.157 0.000 1.688 77 C HN 0.277 nan 8.230 nan 0.000 0.467 78 S N 0.332 116.076 115.700 0.073 0.000 2.687 78 S HA 0.692 5.162 4.470 -0.000 0.000 0.283 78 S C -2.027 172.571 174.600 -0.004 0.000 1.170 78 S CA -0.835 57.378 58.200 0.021 0.000 1.008 78 S CB 1.121 64.331 63.200 0.017 0.000 1.026 78 S HN 0.667 nan 8.310 nan 0.000 0.541 79 P HA -0.063 nan 4.420 nan 0.000 0.218 79 P C 0.844 178.127 177.300 -0.028 0.000 1.148 79 P CA 1.144 64.216 63.100 -0.048 0.000 0.822 79 P CB -0.017 31.642 31.700 -0.068 0.000 0.784 80 E N -0.263 119.924 120.200 -0.023 0.000 2.265 80 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 80 E C 1.569 178.156 176.600 -0.020 0.000 0.996 80 E CA 0.891 57.276 56.400 -0.024 0.000 0.832 80 E CB -0.774 28.914 29.700 -0.020 0.000 0.756 80 E HN 0.458 nan 8.360 nan 0.000 0.491 81 E N 0.317 120.517 120.200 0.000 0.000 2.478 81 E HA -0.073 4.277 4.350 -0.000 0.000 0.198 81 E C 0.361 176.972 176.600 0.018 0.000 1.046 81 E CA -0.002 56.407 56.400 0.015 0.000 0.870 81 E CB -0.254 29.474 29.700 0.046 0.000 0.818 81 E HN 0.235 nan 8.360 nan 0.000 0.527 82 N N 1.888 120.591 118.700 0.005 0.000 3.178 82 N HA 0.024 4.764 4.740 -0.000 0.000 0.300 82 N C 1.204 176.687 175.510 -0.046 0.000 1.242 82 N CA -0.235 52.821 53.050 0.010 0.000 1.192 82 N CB 0.032 38.514 38.487 -0.010 0.000 1.463 82 N HN 0.232 nan 8.380 nan 0.000 0.539 83 I N -1.682 118.817 120.570 -0.118 0.000 3.001 83 I HA -0.116 4.054 4.170 -0.000 0.000 0.268 83 I C 0.304 176.191 176.117 -0.384 0.000 1.267 83 I CA 0.704 61.842 61.300 -0.271 0.000 1.472 83 I CB -0.299 37.477 38.000 -0.374 0.000 1.089 83 I HN 0.271 nan 8.210 nan 0.000 0.468 84 Y N 1.783 122.023 120.300 -0.101 0.000 2.490 84 Y HA 0.251 4.801 4.550 -0.000 0.000 0.281 84 Y C 0.722 176.532 175.900 -0.150 0.000 1.174 84 Y CA -0.398 57.619 58.100 -0.137 0.000 1.295 84 Y CB -0.163 38.175 38.460 -0.203 0.000 1.062 84 Y HN 0.113 nan 8.280 nan 0.000 0.522 85 K N 0.735 121.114 120.400 -0.036 0.000 3.257 85 K HA -0.213 4.107 4.320 -0.000 0.000 0.270 85 K C -0.766 175.779 176.600 -0.091 0.000 0.984 85 K CA 0.347 56.597 56.287 -0.062 0.000 0.739 85 K CB -1.912 30.552 32.500 -0.059 0.000 1.351 85 K HN 0.353 nan 8.250 nan 0.000 0.463 86 I N 1.083 121.569 120.570 -0.139 0.000 2.352 86 I HA 0.070 4.240 4.170 -0.000 0.000 0.290 86 I C 0.246 176.215 176.117 -0.247 0.000 1.036 86 I CA -0.251 60.895 61.300 -0.255 0.000 1.336 86 I CB 0.813 38.541 38.000 -0.453 0.000 1.407 86 I HN 0.114 nan 8.210 nan 0.000 0.497 87 D N 6.704 126.968 120.400 -0.227 0.000 2.542 87 D HA 0.342 4.982 4.640 -0.000 0.000 0.252 87 D C -0.998 175.228 176.300 -0.124 0.000 1.222 87 D CA -0.374 53.546 54.000 -0.134 0.000 0.895 87 D CB 0.814 41.583 40.800 -0.051 0.000 1.207 87 D HN 0.096 nan 8.370 nan 0.000 0.558 88 F N 2.815 122.814 119.950 0.081 0.000 2.467 88 F HA 0.164 4.691 4.527 -0.000 0.000 0.362 88 F C 1.696 177.582 175.800 0.144 0.000 1.090 88 F CA -0.230 57.866 58.000 0.160 0.000 1.202 88 F CB 1.363 40.433 39.000 0.117 0.000 1.113 88 F HN 0.333 nan 8.300 nan 0.000 0.541 89 V N 0.903 121.007 119.914 0.318 0.000 3.477 89 V HA 0.433 4.553 4.120 -0.000 0.000 0.297 89 V C 0.125 176.355 176.094 0.227 0.000 1.433 89 V CA -0.183 62.245 62.300 0.213 0.000 1.052 89 V CB -0.037 31.861 31.823 0.126 0.000 0.895 89 V HN 0.774 nan 8.190 nan 0.000 0.438 90 R N -0.112 120.579 120.500 0.317 0.000 2.594 90 R HA 0.561 4.901 4.340 -0.000 0.000 0.265 90 R C -2.630 173.929 176.300 0.431 0.000 1.070 90 R CA -0.578 55.697 56.100 0.292 0.000 0.909 90 R CB 2.431 32.849 30.300 0.196 0.000 1.243 90 R HN 0.192 nan 8.270 nan 0.000 0.455 91 F N 3.942 124.012 119.950 0.199 0.000 2.585 91 F HA 0.504 5.031 4.527 -0.000 0.000 0.319 91 F C -1.608 174.309 175.800 0.196 0.000 1.165 91 F CA -0.528 57.613 58.000 0.236 0.000 0.949 91 F CB 1.483 40.673 39.000 0.317 0.000 1.218 91 F HN 0.416 nan 8.300 nan 0.000 0.453 92 K N 8.306 128.482 120.400 -0.373 0.000 2.468 92 K HA 0.662 4.981 4.320 -0.000 0.000 0.252 92 K C -1.699 174.640 176.600 -0.436 0.000 0.932 92 K CA -0.696 55.389 56.287 -0.336 0.000 0.794 92 K CB 1.890 34.305 32.500 -0.142 0.000 1.241 92 K HN 0.752 nan 8.250 nan 0.000 0.428 93 I N 0.902 121.287 120.570 -0.309 0.000 2.465 93 I HA 0.574 4.744 4.170 -0.000 0.000 0.291 93 I C -0.754 175.288 176.117 -0.124 0.000 1.014 93 I CA -1.071 60.090 61.300 -0.231 0.000 1.093 93 I CB 1.957 39.831 38.000 -0.210 0.000 1.267 93 I HN 0.511 nan 8.210 nan 0.000 0.431 94 R N 3.528 123.950 120.500 -0.131 0.000 2.562 94 R HA 0.325 4.665 4.340 -0.000 0.000 0.298 94 R C -0.817 175.391 176.300 -0.153 0.000 0.961 94 R CA -0.475 55.558 56.100 -0.112 0.000 0.881 94 R CB 1.813 32.058 30.300 -0.092 0.000 1.159 94 R HN 0.826 nan 8.270 nan 0.000 0.450 98 S N -1.045 114.610 115.700 -0.075 0.000 2.651 98 S HA 0.421 4.891 4.470 -0.000 0.000 0.259 98 S C 1.686 176.256 174.600 -0.049 0.000 1.073 98 S CA 1.008 59.175 58.200 -0.055 0.000 1.090 98 S CB 1.571 64.740 63.200 -0.051 0.000 1.042 98 S HN 0.295 nan 8.310 nan 0.000 0.581 99 G N 1.396 110.160 108.800 -0.059 0.000 2.184 99 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.264 99 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.264 99 G C 0.172 175.045 174.900 -0.044 0.000 0.975 99 G CA 0.403 45.472 45.100 -0.051 0.000 0.642 99 G HN 0.685 nan 8.290 nan 0.000 0.536 100 T N 1.033 115.561 114.554 -0.043 0.000 2.888 100 T HA 0.399 4.749 4.350 -0.000 0.000 0.301 100 T C 0.727 175.411 174.700 -0.028 0.000 1.001 100 T CA 0.003 62.087 62.100 -0.026 0.000 1.147 100 T CB 2.003 70.861 68.868 -0.016 0.000 0.931 100 T HN 0.393 nan 8.240 nan 0.000 0.541 101 V N 6.331 126.237 119.914 -0.013 0.000 2.387 101 V HA 0.100 4.220 4.120 -0.000 0.000 0.260 101 V C 1.364 177.480 176.094 0.036 0.000 1.054 101 V CA 0.050 62.343 62.300 -0.011 0.000 0.967 101 V CB 0.214 32.025 31.823 -0.021 0.000 1.036 101 V HN 0.826 nan 8.190 nan 0.000 0.481 102 L N 4.976 126.233 121.223 0.058 0.000 2.240 102 L HA 0.228 4.568 4.340 -0.000 0.000 0.211 102 L C 0.423 177.486 176.870 0.322 0.000 1.106 102 L CA 1.231 56.163 54.840 0.153 0.000 0.793 102 L CB -0.059 42.071 42.059 0.119 0.000 0.927 102 L HN 0.574 nan 8.230 nan 0.000 0.446 103 F N -0.466 119.535 119.950 0.085 0.000 2.708 103 F HA 0.456 4.983 4.527 -0.000 0.000 0.309 103 F C -1.275 174.560 175.800 0.058 0.000 1.120 103 F CA -0.950 57.148 58.000 0.163 0.000 0.978 103 F CB 1.371 40.595 39.000 0.372 0.000 1.283 103 F HN -0.148 nan 8.300 nan 0.000 0.439 104 E N 6.106 125.792 120.200 -0.857 0.000 2.354 104 E HA 0.643 4.993 4.350 -0.000 0.000 0.283 104 E C -2.177 174.004 176.600 -0.699 0.000 0.938 104 E CA -0.706 55.351 56.400 -0.572 0.000 0.777 104 E CB 2.424 31.973 29.700 -0.251 0.000 1.222 104 E HN 0.790 nan 8.360 nan 0.000 0.423 105 I N 1.947 122.332 120.570 -0.308 0.000 2.752 105 I HA 0.661 4.831 4.170 -0.000 0.000 0.295 105 I C -1.662 174.486 176.117 0.052 0.000 1.219 105 I CA -0.252 60.976 61.300 -0.119 0.000 1.030 105 I CB 1.613 39.636 38.000 0.039 0.000 1.259 105 I HN 0.625 nan 8.210 nan 0.000 0.423 106 K N 6.292 126.716 120.400 0.040 0.000 2.270 106 K HA 0.511 4.831 4.320 -0.000 0.000 0.255 106 K C -0.683 175.962 176.600 0.074 0.000 0.936 106 K CA -0.775 55.554 56.287 0.070 0.000 0.809 106 K CB 1.753 34.277 32.500 0.039 0.000 1.131 106 K HN 0.708 nan 8.250 nan 0.000 0.427 107 K N 1.942 122.400 120.400 0.096 0.000 2.436 107 K HA 0.400 4.720 4.320 -0.000 0.000 0.275 107 K C -1.075 175.556 176.600 0.051 0.000 0.999 107 K CA 0.152 56.488 56.287 0.081 0.000 0.980 107 K CB 0.609 33.165 32.500 0.093 0.000 0.919 107 K HN 0.754 nan 8.250 nan 0.000 0.484 124 N N 1.351 120.047 118.700 -0.007 0.000 2.396 124 N HA 0.262 5.002 4.740 -0.000 0.000 0.180 124 N C 0.886 176.339 175.510 -0.095 0.000 1.028 124 N CA 1.253 54.306 53.050 0.004 0.000 0.893 124 N CB -0.164 38.387 38.487 0.107 0.000 0.967 124 N HN 0.439 nan 8.380 nan 0.000 0.440 125 A N 0.033 122.817 122.820 -0.060 0.000 2.687 125 A HA -0.114 4.206 4.320 -0.000 0.000 0.299 125 A C 1.353 178.905 177.584 -0.054 0.000 1.497 125 A CA 0.970 52.968 52.037 -0.065 0.000 0.751 125 A CB -2.163 16.780 19.000 -0.096 0.000 1.048 125 A HN 0.701 nan 8.150 nan 0.000 0.464 126 G N -1.614 107.176 108.800 -0.018 0.000 2.155 126 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.257 126 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.257 126 G C 0.666 175.562 174.900 -0.007 0.000 0.983 126 G CA 1.163 46.259 45.100 -0.006 0.000 0.676 126 G HN 1.230 nan 8.290 nan 0.000 0.528 127 R N -1.240 119.249 120.500 -0.018 0.000 2.297 127 R HA 0.359 4.699 4.340 -0.000 0.000 0.197 127 R C 0.607 176.999 176.300 0.153 0.000 0.943 127 R CA 0.324 56.417 56.100 -0.012 0.000 1.038 127 R CB 0.356 30.486 30.300 -0.282 0.000 0.957 127 R HN 0.431 nan 8.270 nan 0.000 0.484 128 F N 0.783 120.739 119.950 0.011 0.000 2.482 128 F HA 0.488 5.015 4.527 -0.000 0.000 0.331 128 F C -0.873 174.864 175.800 -0.105 0.000 1.115 128 F CA -1.128 56.868 58.000 -0.007 0.000 0.955 128 F CB 1.374 40.379 39.000 0.008 0.000 1.136 128 F HN -0.400 nan 8.300 nan 0.000 0.452 129 V N 6.119 125.359 119.914 -1.122 0.000 2.789 129 V HA 0.530 4.650 4.120 -0.000 0.000 0.311 129 V C -0.900 174.346 176.094 -1.414 0.000 1.073 129 V CA -0.996 60.675 62.300 -1.049 0.000 0.921 129 V CB 2.127 33.488 31.823 -0.770 0.000 1.009 129 V HN 0.783 nan 8.190 nan 0.000 0.426 130 R N 2.550 122.399 120.500 -1.084 0.000 2.387 130 R HA 0.592 4.932 4.340 -0.000 0.000 0.314 130 R C -1.908 173.853 176.300 -0.900 0.000 0.958 130 R CA -0.398 55.214 56.100 -0.813 0.000 0.846 130 R CB 1.065 31.103 30.300 -0.436 0.000 1.147 130 R HN 0.656 nan 8.270 nan 0.000 0.447 131 Y N 2.054 121.908 120.300 -0.742 0.000 2.377 131 Y HA 0.286 4.836 4.550 -0.000 0.000 0.339 131 Y C -0.116 175.263 175.900 -0.867 0.000 1.011 131 Y CA -0.651 56.860 58.100 -0.981 0.000 1.093 131 Y CB 2.183 39.789 38.460 -1.424 0.000 1.201 131 Y HN 0.338 nan 8.280 nan 0.000 0.455 132 Q N 4.260 123.683 119.800 -0.629 0.000 2.425 132 Q HA 0.347 4.687 4.340 -0.000 0.000 0.254 132 Q C -1.368 174.443 176.000 -0.316 0.000 1.032 132 Q CA -0.299 55.282 55.803 -0.370 0.000 0.798 132 Q CB 1.128 29.794 28.738 -0.120 0.000 1.210 132 Q HN 0.526 nan 8.270 nan 0.000 0.491 133 F N 0.265 120.106 119.950 -0.182 0.000 2.611 133 F HA 0.515 5.042 4.527 -0.000 0.000 0.374 133 F C 1.241 177.059 175.800 0.031 0.000 1.110 133 F CA -0.972 56.959 58.000 -0.115 0.000 1.090 133 F CB 0.584 39.348 39.000 -0.392 0.000 1.388 133 F HN 0.204 nan 8.300 nan 0.000 0.501 134 T N -2.726 112.066 114.554 0.396 0.000 2.948 134 T HA 0.421 4.771 4.350 -0.000 0.000 0.285 134 T C -2.334 172.566 174.700 0.333 0.000 1.019 134 T CA -2.029 60.246 62.100 0.291 0.000 1.013 134 T CB 1.897 70.902 68.868 0.229 0.000 1.117 134 T HN 0.151 nan 8.240 nan 0.000 0.533 135 P HA 0.010 nan 4.420 nan 0.000 0.218 135 P C 1.538 178.916 177.300 0.129 0.000 1.148 135 P CA 1.265 64.457 63.100 0.154 0.000 0.822 135 P CB -0.265 31.487 31.700 0.088 0.000 0.784 136 A N -1.499 121.405 122.820 0.141 0.000 2.070 136 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 136 A C 1.978 179.632 177.584 0.118 0.000 1.159 136 A CA 0.947 53.043 52.037 0.098 0.000 0.656 136 A CB -1.819 17.229 19.000 0.080 0.000 0.800 136 A HN 0.130 nan 8.150 nan 0.000 0.453 137 F N 0.581 120.566 119.950 0.058 0.000 2.202 137 F HA -0.122 4.405 4.527 -0.000 0.000 0.301 137 F C 1.677 177.472 175.800 -0.007 0.000 1.082 137 F CA 1.492 59.522 58.000 0.050 0.000 1.313 137 F CB -0.103 38.969 39.000 0.121 0.000 1.024 137 F HN 0.152 nan 8.300 nan 0.000 0.495 138 L N -0.405 120.873 121.223 0.092 0.000 2.551 138 L HA -0.046 4.294 4.340 -0.000 0.000 0.228 138 L C 1.579 178.406 176.870 -0.072 0.000 1.153 138 L CA 0.721 55.488 54.840 -0.122 0.000 0.851 138 L CB -0.413 41.478 42.059 -0.281 0.000 0.959 138 L HN 0.044 nan 8.230 nan 0.000 0.451 139 R N -0.753 119.731 120.500 -0.025 0.000 2.472 139 R HA 0.288 4.628 4.340 -0.000 0.000 0.279 139 R C 0.140 176.427 176.300 -0.022 0.000 0.953 139 R CA -0.287 55.800 56.100 -0.023 0.000 1.088 139 R CB 0.503 30.788 30.300 -0.026 0.000 1.197 139 R HN 0.198 nan 8.270 nan 0.000 0.536 140 L N 0.950 122.159 121.223 -0.023 0.000 2.467 140 L HA 0.152 4.492 4.340 -0.000 0.000 0.270 140 L C 1.803 178.606 176.870 -0.111 0.000 1.205 140 L CA 0.197 54.959 54.840 -0.131 0.000 0.828 140 L CB 0.590 42.444 42.059 -0.342 0.000 1.101 140 L HN 0.112 nan 8.230 nan 0.000 0.479 141 R N 1.131 121.504 120.500 -0.212 0.000 2.087 141 R HA 0.115 4.455 4.340 -0.000 0.000 0.216 141 R C 0.312 176.420 176.300 -0.319 0.000 1.114 141 R CA 0.508 56.504 56.100 -0.174 0.000 1.002 141 R CB 0.489 30.715 30.300 -0.124 0.000 0.903 141 R HN 0.740 nan 8.270 nan 0.000 0.445 142 Q N 0.617 120.150 119.800 -0.446 0.000 2.320 142 Q HA 0.359 4.699 4.340 -0.000 0.000 0.272 142 Q C -1.819 173.863 176.000 -0.529 0.000 1.023 142 Q CA -0.787 54.733 55.803 -0.472 0.000 0.855 142 Q CB 2.530 31.134 28.738 -0.224 0.000 1.367 142 Q HN 0.125 nan 8.270 nan 0.000 0.406 143 V N -0.192 119.382 119.914 -0.567 0.000 2.823 143 V HA 1.006 5.126 4.120 -0.000 0.000 0.312 143 V C -0.315 175.682 176.094 -0.163 0.000 1.072 143 V CA -0.290 61.769 62.300 -0.403 0.000 0.937 143 V CB 1.788 33.298 31.823 -0.522 0.000 1.013 143 V HN 0.761 nan 8.190 nan 0.000 0.430 144 G N 2.295 111.020 108.800 -0.125 0.000 2.370 144 G HA2 0.736 4.696 3.960 -0.000 0.000 0.317 144 G HA3 0.736 4.696 3.960 -0.000 0.000 0.317 144 G C -0.274 174.592 174.900 -0.057 0.000 1.162 144 G CA -0.210 44.855 45.100 -0.058 0.000 0.922 144 G HN 1.599 nan 8.290 nan 0.000 0.454 145 A N 2.622 125.454 122.820 0.020 0.000 2.276 145 A HA 0.772 5.092 4.320 -0.000 0.000 0.316 145 A C 0.292 177.851 177.584 -0.041 0.000 1.229 145 A CA -0.451 51.582 52.037 -0.008 0.000 0.851 145 A CB 1.055 20.223 19.000 0.280 0.000 1.165 145 A HN 0.543 nan 8.150 nan 0.000 0.513 146 T N 2.456 116.971 114.554 -0.066 0.000 2.771 146 T HA 0.545 4.895 4.350 -0.000 0.000 0.281 146 T C -0.094 174.685 174.700 0.131 0.000 0.982 146 T CA -0.266 61.831 62.100 -0.004 0.000 0.978 146 T CB 0.811 69.673 68.868 -0.011 0.000 0.930 146 T HN 1.187 nan 8.240 nan 0.000 0.447 147 V N 1.218 121.267 119.914 0.225 0.000 2.735 147 V HA 0.748 4.868 4.120 -0.000 0.000 0.310 147 V C -0.774 175.630 176.094 0.517 0.000 1.061 147 V CA -1.007 61.575 62.300 0.469 0.000 0.913 147 V CB 2.121 34.315 31.823 0.618 0.000 1.005 147 V HN 0.821 nan 8.190 nan 0.000 0.428 148 E N 3.751 124.268 120.200 0.528 0.000 2.222 148 E HA 0.760 5.110 4.350 -0.000 0.000 0.267 148 E C -1.555 175.330 176.600 0.475 0.000 0.884 148 E CA -0.468 56.158 56.400 0.376 0.000 0.764 148 E CB 2.515 32.331 29.700 0.195 0.000 1.169 148 E HN 0.799 nan 8.360 nan 0.000 0.413 149 F N -1.217 118.775 119.950 0.070 0.000 2.631 149 F HA 0.566 5.093 4.527 -0.000 0.000 0.308 149 F C -0.440 175.272 175.800 -0.147 0.000 1.097 149 F CA -1.135 56.778 58.000 -0.144 0.000 0.952 149 F CB 0.834 39.493 39.000 -0.568 0.000 1.307 149 F HN 0.221 nan 8.300 nan 0.000 0.450 150 T N -0.148 114.353 114.554 -0.088 0.000 2.943 150 T HA 0.838 5.188 4.350 -0.000 0.000 0.284 150 T C -0.867 173.769 174.700 -0.106 0.000 1.015 150 T CA -0.760 61.255 62.100 -0.142 0.000 1.042 150 T CB 1.795 70.613 68.868 -0.084 0.000 1.055 150 T HN 0.707 nan 8.240 nan 0.000 0.500 151 V N 0.889 120.728 119.914 -0.125 0.000 2.823 151 V HA 0.734 4.854 4.120 -0.000 0.000 0.312 151 V C 1.059 177.106 176.094 -0.078 0.000 1.072 151 V CA -0.720 61.518 62.300 -0.103 0.000 0.937 151 V CB 1.950 33.697 31.823 -0.126 0.000 1.013 151 V HN 1.276 nan 8.190 nan 0.000 0.430 152 G N 0.820 109.588 108.800 -0.054 0.000 2.525 152 G HA2 0.176 4.136 3.960 -0.000 0.000 0.276 152 G HA3 0.176 4.136 3.960 -0.000 0.000 0.276 152 G C 0.343 175.227 174.900 -0.026 0.000 1.388 152 G CA -0.049 45.027 45.100 -0.039 0.000 1.050 152 G HN 0.721 nan 8.290 nan 0.000 0.520 153 D N -0.456 119.932 120.400 -0.021 0.000 2.317 153 D HA 0.001 4.641 4.640 -0.000 0.000 0.211 153 D C 0.672 176.979 176.300 0.011 0.000 0.966 153 D CA 0.756 54.751 54.000 -0.009 0.000 0.876 153 D CB 0.198 40.990 40.800 -0.013 0.000 0.927 153 D HN 0.268 nan 8.370 nan 0.000 0.519 154 K N 1.838 122.252 120.400 0.023 0.000 2.297 154 K HA 0.257 4.577 4.320 -0.000 0.000 0.286 154 K C -2.460 174.217 176.600 0.127 0.000 1.053 154 K CA -1.587 54.742 56.287 0.069 0.000 0.940 154 K CB 0.734 33.255 32.500 0.035 0.000 1.019 154 K HN -0.127 nan 8.250 nan 0.000 0.475 155 P HA -0.054 nan 4.420 nan 0.000 0.266 155 P C -0.892 176.430 177.300 0.037 0.000 1.195 155 P CA -0.109 63.030 63.100 0.064 0.000 0.768 155 P CB 0.546 32.300 31.700 0.091 0.000 0.838 156 V N 4.420 124.264 119.914 -0.117 0.000 2.357 156 V HA 0.321 4.441 4.120 -0.000 0.000 0.284 156 V C 0.154 176.149 176.094 -0.164 0.000 1.018 156 V CA -0.425 61.697 62.300 -0.297 0.000 0.841 156 V CB 1.016 32.574 31.823 -0.442 0.000 0.991 156 V HN 0.579 nan 8.190 nan 0.000 0.437 157 N N 4.316 122.958 118.700 -0.096 0.000 2.269 157 N HA 0.252 4.992 4.740 -0.000 0.000 0.304 157 N C -0.001 175.567 175.510 0.097 0.000 1.072 157 N CA -0.462 52.618 53.050 0.050 0.000 0.802 157 N CB 1.270 39.812 38.487 0.091 0.000 1.348 157 N HN 0.660 nan 8.380 nan 0.000 0.484 158 N N 2.032 120.846 118.700 0.191 0.000 2.727 158 N HA -0.228 4.512 4.740 -0.000 0.000 0.251 158 N C -1.470 174.238 175.510 0.330 0.000 1.040 158 N CA 0.275 53.475 53.050 0.250 0.000 0.712 158 N CB -1.578 37.023 38.487 0.191 0.000 0.912 158 N HN 0.439 nan 8.380 nan 0.000 0.545 159 F N 1.690 121.741 119.950 0.167 0.000 2.438 159 F HA 0.522 5.049 4.527 -0.000 0.000 0.356 159 F C 0.804 176.845 175.800 0.401 0.000 1.099 159 F CA -0.501 57.601 58.000 0.170 0.000 1.185 159 F CB 0.485 39.491 39.000 0.011 0.000 1.115 159 F HN 0.325 nan 8.300 nan 0.000 0.526 163 E N 7.034 127.279 120.200 0.074 0.000 2.155 163 E HA 0.560 4.910 4.350 -0.000 0.000 0.264 163 E C -1.107 175.595 176.600 0.169 0.000 0.886 163 E CA -0.757 55.715 56.400 0.120 0.000 0.752 163 E CB 1.355 31.221 29.700 0.276 0.000 1.133 163 E HN 0.459 nan 8.360 nan 0.000 0.414 164 R N 3.306 123.826 120.500 0.033 0.000 2.387 164 R HA 0.400 4.740 4.340 -0.000 0.000 0.314 164 R C -0.547 175.559 176.300 -0.324 0.000 0.958 164 R CA -0.741 55.299 56.100 -0.101 0.000 0.846 164 R CB 1.441 31.724 30.300 -0.028 0.000 1.147 164 R HN 0.514 nan 8.270 nan 0.000 0.447 165 H N 2.759 121.626 119.070 -0.340 0.000 2.469 165 H HA 0.327 4.883 4.556 -0.000 0.000 0.342 165 H C -0.846 174.226 175.328 -0.427 0.000 1.115 165 H CA -0.407 55.514 56.048 -0.212 0.000 1.204 165 H CB 1.657 31.367 29.762 -0.086 0.000 1.492 165 H HN 0.501 nan 8.280 nan 0.000 0.499 166 Y N 1.157 121.573 120.300 0.193 0.000 2.524 166 Y HA 0.258 4.808 4.550 -0.000 0.000 0.347 166 Y C -0.838 175.207 175.900 0.241 0.000 1.005 166 Y CA -1.063 57.137 58.100 0.167 0.000 1.025 166 Y CB 1.983 40.506 38.460 0.105 0.000 1.275 166 Y HN 0.452 nan 8.280 nan 0.000 0.460 167 F N 3.447 123.534 119.950 0.229 0.000 2.460 167 F HA 0.559 5.086 4.527 -0.000 0.000 0.341 167 F C 0.189 176.066 175.800 0.128 0.000 1.130 167 F CA -1.416 56.682 58.000 0.165 0.000 0.962 167 F CB 0.826 39.892 39.000 0.110 0.000 1.171 167 F HN 0.654 nan 8.300 nan 0.000 0.436 168 R N 4.817 124.985 120.500 -0.553 0.000 3.333 168 R HA -0.277 4.063 4.340 -0.000 0.000 0.256 168 R C 0.078 176.263 176.300 -0.192 0.000 1.010 168 R CA 0.835 56.649 56.100 -0.477 0.000 0.680 168 R CB -1.693 28.155 30.300 -0.754 0.000 1.102 168 R HN 0.874 nan 8.270 nan 0.000 0.440 169 N N -1.070 117.583 118.700 -0.079 0.000 2.800 169 N HA -0.219 4.521 4.740 -0.000 0.000 0.250 169 N C -0.315 175.234 175.510 0.065 0.000 1.078 169 N CA 1.699 54.715 53.050 -0.056 0.000 0.804 169 N CB -0.497 37.931 38.487 -0.097 0.000 1.135 169 N HN 0.742 nan 8.380 nan 0.000 0.565 170 Q N 0.917 120.809 119.800 0.155 0.000 2.348 170 Q HA 0.395 4.735 4.340 -0.000 0.000 0.265 170 Q C -0.530 175.642 176.000 0.287 0.000 0.998 170 Q CA -0.781 55.136 55.803 0.189 0.000 0.831 170 Q CB 1.104 29.930 28.738 0.148 0.000 1.251 170 Q HN 0.259 nan 8.270 nan 0.000 0.456 171 L N 5.024 126.415 121.223 0.280 0.000 2.513 171 L HA -0.016 4.324 4.340 -0.000 0.000 0.272 171 L C -0.113 176.745 176.870 -0.020 0.000 1.187 171 L CA 0.873 55.757 54.840 0.074 0.000 0.895 171 L CB 0.351 42.429 42.059 0.031 0.000 1.147 171 L HN 0.901 nan 8.230 nan 0.000 0.483 172 L N 3.402 124.568 121.223 -0.095 0.000 2.185 172 L HA 0.277 4.617 4.340 -0.000 0.000 0.198 172 L C 0.528 177.298 176.870 -0.167 0.000 1.079 172 L CA 0.341 55.133 54.840 -0.080 0.000 0.780 172 L CB -0.139 41.892 42.059 -0.047 0.000 0.955 172 L HN 0.681 nan 8.230 nan 0.000 0.462 173 K N -1.028 119.225 120.400 -0.245 0.000 2.578 173 K HA 0.314 4.634 4.320 -0.000 0.000 0.269 173 K C -1.423 174.894 176.600 -0.471 0.000 0.941 173 K CA -0.309 55.734 56.287 -0.405 0.000 0.847 173 K CB 2.077 34.237 32.500 -0.565 0.000 1.397 173 K HN -0.144 nan 8.250 nan 0.000 0.422 174 S N 2.965 118.343 115.700 -0.538 0.000 2.473 174 S HA 0.733 5.203 4.470 -0.000 0.000 0.307 174 S C -1.489 172.753 174.600 -0.596 0.000 1.094 174 S CA -0.606 57.360 58.200 -0.390 0.000 1.070 174 S CB 0.277 63.343 63.200 -0.223 0.000 1.019 174 S HN 0.373 nan 8.310 nan 0.000 0.480 175 F N 2.698 122.537 119.950 -0.186 0.000 2.458 175 F HA 0.468 4.995 4.527 -0.000 0.000 0.336 175 F C 0.234 175.615 175.800 -0.698 0.000 1.114 175 F CA -0.872 56.817 58.000 -0.519 0.000 0.987 175 F CB 1.639 40.296 39.000 -0.572 0.000 1.130 175 F HN 0.456 nan 8.300 nan 0.000 0.458 176 D N 3.419 123.412 120.400 -0.679 0.000 2.471 176 D HA 0.385 5.025 4.640 -0.000 0.000 0.245 176 D C -1.491 174.412 176.300 -0.661 0.000 1.116 176 D CA -0.258 53.425 54.000 -0.527 0.000 0.853 176 D CB 0.553 41.187 40.800 -0.277 0.000 1.123 176 D HN 0.121 nan 8.370 nan 0.000 0.540 177 F N 2.132 121.880 119.950 -0.337 0.000 2.532 177 F HA 0.383 4.910 4.527 -0.000 0.000 0.321 177 F C 0.587 176.112 175.800 -0.458 0.000 1.089 177 F CA -0.749 57.003 58.000 -0.413 0.000 0.926 177 F CB 1.670 40.174 39.000 -0.827 0.000 1.168 177 F HN 0.233 nan 8.300 nan 0.000 0.459 178 H N 3.112 122.209 119.070 0.044 0.000 2.504 178 H HA 0.291 4.847 4.556 -0.000 0.000 0.322 178 H C -0.687 174.703 175.328 0.103 0.000 1.055 178 H CA -0.640 55.467 56.048 0.100 0.000 1.231 178 H CB 1.164 30.996 29.762 0.116 0.000 1.417 178 H HN 0.391 nan 8.280 nan 0.000 0.472 179 F N 0.939 121.019 119.950 0.217 0.000 2.496 179 F HA 0.159 4.686 4.527 -0.000 0.000 0.344 179 F C 1.730 177.713 175.800 0.306 0.000 1.155 179 F CA 0.324 58.489 58.000 0.276 0.000 1.302 179 F CB 0.547 39.707 39.000 0.267 0.000 1.159 179 F HN 0.555 nan 8.300 nan 0.000 0.595 180 G N 0.930 110.009 108.800 0.465 0.000 2.525 180 G HA2 0.087 4.047 3.960 -0.000 0.000 0.276 180 G HA3 0.087 4.047 3.960 -0.000 0.000 0.276 180 G C -1.003 174.140 174.900 0.405 0.000 1.388 180 G CA -0.639 44.683 45.100 0.371 0.000 1.050 180 G HN 0.535 nan 8.290 nan 0.000 0.520 181 F N -0.266 119.820 119.950 0.226 0.000 2.578 181 F HA 0.327 4.854 4.527 -0.000 0.000 0.376 181 F C 0.319 176.243 175.800 0.208 0.000 1.085 181 F CA -1.055 57.060 58.000 0.192 0.000 1.260 181 F CB 0.141 39.216 39.000 0.125 0.000 1.095 181 F HN 0.232 nan 8.300 nan 0.000 0.573 182 C N 8.388 127.273 119.300 -0.692 0.000 2.273 182 C HA 0.471 4.931 4.460 -0.000 0.000 0.328 182 C C 0.350 174.843 174.990 -0.828 0.000 1.275 182 C CA -1.150 57.580 59.018 -0.480 0.000 1.704 182 C CB -0.562 27.086 27.740 -0.154 0.000 2.326 182 C HN 0.626 nan 8.230 nan 0.000 0.517 183 I N 5.909 126.232 120.570 -0.412 0.000 2.452 183 I HA 0.188 4.358 4.170 -0.000 0.000 0.287 183 I C -1.975 174.048 176.117 -0.157 0.000 1.079 183 I CA -1.254 59.936 61.300 -0.183 0.000 1.387 183 I CB 0.504 38.498 38.000 -0.010 0.000 1.404 183 I HN 0.345 nan 8.210 nan 0.000 0.522 184 P HA 0.075 nan 4.420 nan 0.000 0.272 184 P C -0.016 177.256 177.300 -0.047 0.000 1.223 184 P CA -0.036 63.027 63.100 -0.063 0.000 0.784 184 P CB 0.580 32.274 31.700 -0.010 0.000 0.923 185 S N -0.969 114.700 115.700 -0.050 0.000 3.581 185 S HA -0.097 4.373 4.470 -0.000 0.000 0.354 185 S C 0.255 174.822 174.600 -0.054 0.000 1.059 185 S CA 1.213 59.387 58.200 -0.044 0.000 1.060 185 S CB -2.377 60.809 63.200 -0.023 0.000 0.908 185 S HN 0.896 nan 8.310 nan 0.000 0.475 186 S N -1.331 114.317 115.700 -0.086 0.000 2.661 186 S HA 0.657 5.127 4.470 -0.000 0.000 0.268 186 S C -1.156 173.350 174.600 -0.157 0.000 1.162 186 S CA -1.206 56.936 58.200 -0.096 0.000 0.817 186 S CB 1.608 64.764 63.200 -0.073 0.000 1.141 186 S HN 0.299 nan 8.310 nan 0.000 0.477 187 K N 0.703 121.014 120.400 -0.148 0.000 2.249 187 K HA 0.371 4.691 4.320 -0.000 0.000 0.280 187 K C -0.822 175.603 176.600 -0.292 0.000 1.033 187 K CA -0.345 55.820 56.287 -0.204 0.000 0.946 187 K CB 0.302 32.733 32.500 -0.114 0.000 1.005 187 K HN 0.626 nan 8.250 nan 0.000 0.469 188 N N 1.541 119.909 118.700 -0.553 0.000 2.328 188 N HA 0.360 5.099 4.740 -0.000 0.000 0.299 188 N C -1.337 173.898 175.510 -0.458 0.000 1.179 188 N CA -0.561 52.118 53.050 -0.618 0.000 0.793 188 N CB 2.324 40.146 38.487 -1.109 0.000 1.366 188 N HN 0.450 nan 8.380 nan 0.000 0.493 189 T N 0.228 114.705 114.554 -0.128 0.000 2.861 189 T HA 0.432 4.782 4.350 -0.000 0.000 0.287 189 T C -0.913 173.913 174.700 0.209 0.000 1.003 189 T CA -0.360 61.790 62.100 0.083 0.000 0.977 189 T CB 1.458 70.357 68.868 0.052 0.000 0.996 189 T HN 0.546 nan 8.240 nan 0.000 0.448 190 C N 2.583 122.053 119.300 0.283 0.000 2.898 190 C HA 0.749 5.209 4.460 -0.000 0.000 0.304 190 C C -1.266 173.661 174.990 -0.105 0.000 1.237 190 C CA -0.530 58.582 59.018 0.157 0.000 1.529 190 C CB 1.424 29.361 27.740 0.328 0.000 2.021 190 C HN 1.066 nan 8.230 nan 0.000 0.474 191 E N 3.129 123.208 120.200 -0.201 0.000 2.191 191 E HA 0.472 4.822 4.350 -0.000 0.000 0.263 191 E C -1.296 175.100 176.600 -0.340 0.000 0.881 191 E CA -0.377 55.880 56.400 -0.238 0.000 0.757 191 E CB 0.728 30.371 29.700 -0.095 0.000 1.147 191 E HN 0.819 nan 8.360 nan 0.000 0.414 192 H N 4.381 123.267 119.070 -0.306 0.000 2.457 192 H HA 0.344 4.900 4.556 -0.000 0.000 0.335 192 H C -0.157 174.921 175.328 -0.417 0.000 1.115 192 H CA -0.725 54.905 56.048 -0.697 0.000 1.219 192 H CB 1.108 29.990 29.762 -1.466 0.000 1.471 192 H HN 0.452 nan 8.280 nan 0.000 0.491 193 I N 4.047 124.517 120.570 -0.167 0.000 2.312 193 I HA 0.108 4.278 4.170 -0.000 0.000 0.290 193 I C -0.249 175.912 176.117 0.072 0.000 1.008 193 I CA -0.589 60.706 61.300 -0.008 0.000 1.226 193 I CB -0.025 37.986 38.000 0.019 0.000 1.371 193 I HN 0.453 nan 8.210 nan 0.000 0.468 194 Y N 4.118 124.396 120.300 -0.037 0.000 2.367 194 Y HA 0.234 4.784 4.550 -0.000 0.000 0.342 194 Y C 0.487 176.369 175.900 -0.031 0.000 0.979 194 Y CA -0.475 57.606 58.100 -0.032 0.000 1.161 194 Y CB 0.900 39.222 38.460 -0.230 0.000 1.155 194 Y HN 0.425 nan 8.280 nan 0.000 0.503 195 D N 4.578 125.188 120.400 0.349 0.000 2.396 195 D HA 0.142 4.782 4.640 -0.000 0.000 0.225 195 D C -0.476 176.105 176.300 0.469 0.000 1.121 195 D CA -0.158 53.980 54.000 0.229 0.000 0.853 195 D CB 0.564 41.461 40.800 0.161 0.000 1.043 195 D HN 0.219 nan 8.370 nan 0.000 0.500 196 F N 3.672 123.707 119.950 0.142 0.000 2.471 196 F HA 0.189 4.716 4.527 -0.000 0.000 0.353 196 F C -1.190 174.630 175.800 0.033 0.000 1.113 196 F CA -2.635 55.430 58.000 0.109 0.000 1.262 196 F CB -0.357 38.625 39.000 -0.030 0.000 1.146 196 F HN 0.127 nan 8.300 nan 0.000 0.578 197 P HA 0.154 nan 4.420 nan 0.000 0.275 197 P C -2.661 174.652 177.300 0.021 0.000 1.228 197 P CA -1.369 61.752 63.100 0.035 0.000 0.786 197 P CB 0.391 32.060 31.700 -0.051 0.000 0.927 198 P HA 0.224 nan 4.420 nan 0.000 0.279 198 P C -0.286 176.995 177.300 -0.032 0.000 1.318 198 P CA 0.033 63.128 63.100 -0.008 0.000 0.819 198 P CB 0.435 32.130 31.700 -0.008 0.000 0.927 199 L N 2.559 123.751 121.223 -0.052 0.000 2.371 199 L HA 0.218 4.558 4.340 -0.000 0.000 0.272 199 L C 1.488 178.322 176.870 -0.060 0.000 1.124 199 L CA -0.519 54.277 54.840 -0.073 0.000 0.816 199 L CB 0.592 42.578 42.059 -0.122 0.000 1.129 199 L HN 0.406 nan 8.230 nan 0.000 0.448 200 S N 0.972 116.641 115.700 -0.052 0.000 2.584 200 S HA 0.073 4.543 4.470 -0.000 0.000 0.270 200 S C 0.882 175.452 174.600 -0.049 0.000 1.346 200 S CA -0.658 57.518 58.200 -0.039 0.000 1.018 200 S CB 1.111 64.297 63.200 -0.023 0.000 0.899 200 S HN 0.596 nan 8.310 nan 0.000 0.542 201 E N 1.566 121.745 120.200 -0.036 0.000 2.110 201 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 201 E C 1.824 178.401 176.600 -0.039 0.000 0.988 201 E CA 1.529 57.906 56.400 -0.038 0.000 0.804 201 E CB -0.382 29.303 29.700 -0.024 0.000 0.745 201 E HN 0.834 nan 8.360 nan 0.000 0.458 202 E N 0.498 120.683 120.200 -0.025 0.000 2.107 202 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 202 E C 1.931 178.512 176.600 -0.033 0.000 0.982 202 E CA 0.277 56.670 56.400 -0.011 0.000 0.809 202 E CB -0.151 29.556 29.700 0.013 0.000 0.756 202 E HN 0.037 nan 8.360 nan 0.000 0.459 203 L N 0.598 121.785 121.223 -0.060 0.000 2.056 203 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 203 L C 1.915 178.636 176.870 -0.249 0.000 1.078 203 L CA 1.461 56.220 54.840 -0.135 0.000 0.749 203 L CB -0.291 41.704 42.059 -0.107 0.000 0.901 203 L HN 0.170 nan 8.230 nan 0.000 0.433 204 I N -1.476 118.984 120.570 -0.184 0.000 2.226 204 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 204 I C 2.357 178.375 176.117 -0.166 0.000 1.100 204 I CA 1.327 62.507 61.300 -0.200 0.000 1.374 204 I CB -0.442 37.476 38.000 -0.137 0.000 1.057 204 I HN 0.194 nan 8.210 nan 0.000 0.413 205 S N -0.033 115.603 115.700 -0.106 0.000 2.356 205 S HA -0.102 4.368 4.470 -0.000 0.000 0.223 205 S C 1.023 175.583 174.600 -0.065 0.000 1.032 205 S CA 0.927 59.088 58.200 -0.066 0.000 1.005 205 S CB -0.267 62.915 63.200 -0.029 0.000 0.867 205 S HN 0.349 nan 8.310 nan 0.000 0.449 209 R N 1.330 121.777 120.500 -0.088 0.000 2.193 209 R HA 0.028 4.368 4.340 -0.000 0.000 0.213 209 R C 0.146 176.211 176.300 -0.390 0.000 1.055 209 R CA 1.081 57.034 56.100 -0.246 0.000 0.995 209 R CB 0.231 30.328 30.300 -0.338 0.000 0.893 209 R HN 0.336 nan 8.270 nan 0.000 0.459 210 H N 1.147 120.292 119.070 0.125 0.000 2.423 210 H HA 0.276 4.832 4.556 -0.000 0.000 0.237 210 H C -2.379 173.031 175.328 0.136 0.000 1.391 210 H CA -2.312 53.838 56.048 0.170 0.000 1.453 210 H CB 1.123 31.068 29.762 0.305 0.000 1.484 210 H HN 0.207 nan 8.280 nan 0.000 0.505 211 P HA -0.098 nan 4.420 nan 0.000 0.267 211 P C -0.263 176.897 177.300 -0.233 0.000 1.200 211 P CA 0.180 63.091 63.100 -0.316 0.000 0.772 211 P CB 0.923 32.229 31.700 -0.657 0.000 0.855 212 Y N -1.037 119.357 120.300 0.157 0.000 4.929 212 Y HA -0.208 4.342 4.550 -0.000 0.000 0.253 212 Y C 1.381 177.397 175.900 0.193 0.000 0.946 212 Y CA 1.134 59.322 58.100 0.147 0.000 1.905 212 Y CB -2.895 35.619 38.460 0.090 0.000 1.400 212 Y HN 0.464 nan 8.280 nan 0.000 0.531 213 E N -0.379 120.021 120.200 0.333 0.000 2.479 213 E HA 0.102 4.452 4.350 -0.000 0.000 0.193 213 E C 0.248 177.049 176.600 0.334 0.000 1.049 213 E CA 0.544 57.090 56.400 0.243 0.000 0.870 213 E CB 0.306 30.086 29.700 0.133 0.000 0.944 213 E HN 0.253 nan 8.360 nan 0.000 0.492 214 T N 1.576 116.435 114.554 0.508 0.000 2.744 214 T HA 0.320 4.669 4.350 -0.000 0.000 0.291 214 T C -0.334 174.694 174.700 0.547 0.000 0.957 214 T CA -0.274 62.172 62.100 0.577 0.000 1.002 214 T CB 1.236 70.475 68.868 0.619 0.000 0.919 214 T HN -0.010 nan 8.240 nan 0.000 0.468 215 Q N 1.308 121.395 119.800 0.478 0.000 2.456 215 Q HA 0.730 5.070 4.340 -0.000 0.000 0.283 215 Q C -0.896 175.349 176.000 0.408 0.000 1.084 215 Q CA -1.084 54.992 55.803 0.454 0.000 0.801 215 Q CB 2.390 31.309 28.738 0.302 0.000 1.434 215 Q HN 0.741 nan 8.270 nan 0.000 0.419 216 S N -0.193 115.700 115.700 0.322 0.000 2.595 216 S HA 0.626 5.096 4.470 -0.000 0.000 0.281 216 S C -1.447 173.190 174.600 0.060 0.000 1.117 216 S CA -0.927 57.309 58.200 0.061 0.000 0.873 216 S CB 1.972 64.957 63.200 -0.357 0.000 1.108 216 S HN 0.458 nan 8.310 nan 0.000 0.477 217 D N 1.302 121.687 120.400 -0.024 0.000 2.502 217 D HA 0.546 5.186 4.640 -0.000 0.000 0.249 217 D C -1.049 174.989 176.300 -0.438 0.000 1.092 217 D CA -0.251 53.625 54.000 -0.207 0.000 0.839 217 D CB 2.162 42.750 40.800 -0.352 0.000 1.264 217 D HN 0.493 nan 8.370 nan 0.000 0.511 218 S N 1.995 117.477 115.700 -0.364 0.000 2.498 218 S HA 0.454 4.924 4.470 -0.000 0.000 0.324 218 S C -0.513 173.817 174.600 -0.450 0.000 1.071 218 S CA -0.627 57.372 58.200 -0.336 0.000 1.113 218 S CB 0.310 63.438 63.200 -0.121 0.000 0.976 218 S HN 0.206 nan 8.310 nan 0.000 0.462 219 F N 2.647 122.469 119.950 -0.213 0.000 2.427 219 F HA 0.482 5.009 4.527 -0.000 0.000 0.346 219 F C -0.297 175.267 175.800 -0.393 0.000 1.120 219 F CA -0.874 56.971 58.000 -0.258 0.000 1.033 219 F CB 0.829 39.729 39.000 -0.166 0.000 1.126 219 F HN 0.461 nan 8.300 nan 0.000 0.462 220 Y N 2.829 123.103 120.300 -0.044 0.000 2.352 220 Y HA 0.587 5.137 4.550 -0.000 0.000 0.339 220 Y C -0.765 175.025 175.900 -0.184 0.000 0.992 220 Y CA -1.042 57.096 58.100 0.063 0.000 1.100 220 Y CB 1.261 39.887 38.460 0.277 0.000 1.192 220 Y HN 0.371 nan 8.280 nan 0.000 0.458 221 F N 1.531 121.718 119.950 0.396 0.000 2.532 221 F HA 0.711 5.238 4.527 -0.000 0.000 0.321 221 F C -0.739 175.252 175.800 0.318 0.000 1.089 221 F CA -1.276 56.897 58.000 0.289 0.000 0.926 221 F CB 1.749 40.849 39.000 0.167 0.000 1.168 221 F HN 0.032 nan 8.300 nan 0.000 0.459 222 V N 1.947 122.066 119.914 0.343 0.000 2.483 222 V HA 0.295 4.415 4.120 -0.000 0.000 0.297 222 V C -0.834 175.343 176.094 0.139 0.000 1.027 222 V CA -1.096 61.269 62.300 0.108 0.000 0.855 222 V CB 1.467 33.062 31.823 -0.379 0.000 0.995 222 V HN 0.809 nan 8.190 nan 0.000 0.424 223 D N 3.780 124.262 120.400 0.136 0.000 2.689 223 D HA -0.178 4.462 4.640 -0.000 0.000 0.237 223 D C 0.619 177.013 176.300 0.158 0.000 1.148 223 D CA 1.390 55.471 54.000 0.134 0.000 0.656 223 D CB -0.616 40.254 40.800 0.116 0.000 1.050 223 D HN 0.952 nan 8.370 nan 0.000 0.426 224 D N -1.862 118.646 120.400 0.181 0.000 3.079 224 D HA -0.241 4.399 4.640 -0.000 0.000 0.214 224 D C 0.243 176.704 176.300 0.269 0.000 1.145 224 D CA 1.027 55.115 54.000 0.148 0.000 0.958 224 D CB -0.639 40.203 40.800 0.069 0.000 1.117 224 D HN 0.544 nan 8.370 nan 0.000 0.416 225 R N 0.177 120.890 120.500 0.355 0.000 2.494 225 R HA 0.490 4.830 4.340 -0.000 0.000 0.305 225 R C -0.090 176.418 176.300 0.346 0.000 0.959 225 R CA -1.060 55.243 56.100 0.338 0.000 0.864 225 R CB 1.871 32.307 30.300 0.228 0.000 1.159 225 R HN -0.053 nan 8.270 nan 0.000 0.446 226 L N 4.722 126.074 121.223 0.215 0.000 2.534 226 L HA 0.082 4.422 4.340 -0.000 0.000 0.271 226 L C -0.136 176.746 176.870 0.019 0.000 1.178 226 L CA 0.342 55.085 54.840 -0.162 0.000 0.907 226 L CB 0.653 42.616 42.059 -0.160 0.000 1.164 226 L HN 0.501 nan 8.230 nan 0.000 0.482 230 N N 3.535 122.499 118.700 0.439 0.000 2.404 230 N HA 0.418 5.158 4.740 -0.000 0.000 0.297 230 N C -0.959 174.677 175.510 0.210 0.000 1.163 230 N CA -0.613 52.603 53.050 0.277 0.000 0.864 230 N CB 2.393 41.015 38.487 0.225 0.000 1.247 230 N HN 0.530 nan 8.380 nan 0.000 0.510 231 K N 0.383 120.904 120.400 0.202 0.000 2.395 231 K HA 0.903 5.223 4.320 -0.000 0.000 0.247 231 K C -1.189 175.444 176.600 0.055 0.000 0.973 231 K CA -0.908 55.464 56.287 0.141 0.000 0.828 231 K CB 2.373 34.947 32.500 0.123 0.000 1.272 231 K HN 0.629 nan 8.250 nan 0.000 0.439 232 A N 1.294 124.124 122.820 0.017 0.000 2.612 232 A HA 0.566 4.886 4.320 -0.000 0.000 0.293 232 A C -2.082 175.434 177.584 -0.113 0.000 1.075 232 A CA -0.835 51.013 52.037 -0.315 0.000 0.680 232 A CB 1.381 20.222 19.000 -0.266 0.000 1.279 232 A HN 0.788 nan 8.150 nan 0.000 0.411 233 D N -1.047 119.159 120.400 -0.323 0.000 2.547 233 D HA 0.718 5.358 4.640 -0.000 0.000 0.231 233 D C -1.366 174.758 176.300 -0.293 0.000 1.099 233 D CA -0.382 53.627 54.000 0.015 0.000 0.901 233 D CB 0.755 41.741 40.800 0.309 0.000 1.478 233 D HN 0.371 nan 8.370 nan 0.000 0.471 234 Y N -0.856 119.508 120.300 0.107 0.000 2.512 234 Y HA 0.634 5.184 4.550 -0.000 0.000 0.348 234 Y C 0.007 175.655 175.900 -0.419 0.000 0.990 234 Y CA -1.189 56.790 58.100 -0.201 0.000 1.033 234 Y CB 2.595 40.849 38.460 -0.344 0.000 1.259 234 Y HN 0.476 nan 8.280 nan 0.000 0.461 235 S N 0.829 116.210 115.700 -0.530 0.000 2.500 235 S HA 0.558 5.028 4.470 -0.000 0.000 0.301 235 S C -1.345 172.865 174.600 -0.650 0.000 1.092 235 S CA -0.377 57.445 58.200 -0.631 0.000 1.030 235 S CB 0.455 63.270 63.200 -0.641 0.000 1.031 235 S HN 0.579 nan 8.310 nan 0.000 0.483 236 Y N 1.923 122.186 120.300 -0.062 0.000 2.716 236 Y HA 0.400 4.950 4.550 -0.000 0.000 0.260 236 Y C 0.971 176.871 175.900 -0.001 0.000 1.141 236 Y CA -0.523 57.587 58.100 0.017 0.000 1.168 236 Y CB 0.308 38.782 38.460 0.024 0.000 1.189 236 Y HN 0.459 nan 8.280 nan 0.000 0.549 237 S N 0.000 115.717 115.700 0.028 0.000 2.498 237 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 237 S CA 0.000 58.210 58.200 0.017 0.000 1.107 237 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 237 S HN 0.000 nan 8.310 nan 0.000 0.517