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_B DATA FIRST_RESID 57 DATA SEQUENCE KQPIGPEDVL GLQRITGDYL CSPEENIYKI DFVRFKIRDX DSGTVLFEIK DATA SEQUENCE KPXXSERLPI NRRDLXXXAG RFVRYQFTPA FLRLRQVGAT VEFTVGDKPV DATA SEQUENCE NNFRXIERHY FRNQLLKSFD FHFGFCIPSS KNTCEHIYDF PPLSEELISE DATA SEQUENCE XIRHPYETQS DSFYFVDDRL VXHNKADYSY SGT 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 0.000 176.617 176.600 0.028 0.000 0.988 57 K CA 0.000 56.298 56.287 0.018 0.000 0.838 57 K CB 0.000 32.509 32.500 0.014 0.000 1.064 58 Q N -0.064 119.754 119.800 0.030 0.000 2.159 58 Q HA 0.315 4.655 4.340 0.000 0.000 0.194 58 Q C -0.838 175.190 176.000 0.047 0.000 0.968 58 Q CA 1.714 57.540 55.803 0.037 0.000 0.837 58 Q CB -0.928 27.829 28.738 0.032 0.000 0.920 58 Q HN 0.779 nan 8.270 nan 0.000 0.485 59 P HA 0.475 nan 4.420 nan 0.000 0.293 59 P C -1.095 176.245 177.300 0.067 0.000 1.300 59 P CA -0.229 62.907 63.100 0.061 0.000 0.792 59 P CB 1.208 32.941 31.700 0.054 0.000 0.925 60 I N 2.408 123.036 120.570 0.097 0.000 2.378 60 I HA 0.516 4.686 4.170 0.000 0.000 0.291 60 I C 0.846 177.108 176.117 0.241 0.000 0.992 60 I CA -0.338 61.034 61.300 0.120 0.000 1.154 60 I CB 1.270 39.324 38.000 0.090 0.000 1.315 60 I HN 0.458 nan 8.210 nan 0.000 0.448 61 G N 5.959 114.854 108.800 0.158 0.000 2.685 61 G HA2 0.605 4.565 3.960 0.000 0.000 0.298 61 G HA3 0.605 4.565 3.960 0.000 0.000 0.298 61 G C -2.375 172.377 174.900 -0.247 0.000 1.277 61 G CA -1.298 43.834 45.100 0.053 0.000 0.986 61 G HN 0.292 nan 8.290 nan 0.000 0.487 62 P HA -0.149 nan 4.420 nan 0.000 0.216 62 P C 1.757 178.853 177.300 -0.340 0.000 1.154 62 P CA 1.639 64.244 63.100 -0.825 0.000 0.865 62 P CB 0.267 31.541 31.700 -0.710 0.000 0.789 63 E N -0.558 119.507 120.200 -0.225 0.000 2.204 63 E HA -0.191 4.159 4.350 0.000 0.000 0.195 63 E C 1.254 177.791 176.600 -0.104 0.000 0.990 63 E CA 1.208 57.528 56.400 -0.134 0.000 0.821 63 E CB -1.282 28.361 29.700 -0.095 0.000 0.750 63 E HN 0.326 nan 8.360 nan 0.000 0.477 64 D N 1.329 121.668 120.400 -0.102 0.000 2.149 64 D HA -0.099 4.541 4.640 0.000 0.000 0.201 64 D C 2.195 178.424 176.300 -0.119 0.000 0.972 64 D CA 1.951 55.902 54.000 -0.082 0.000 0.835 64 D CB 0.134 40.900 40.800 -0.056 0.000 0.966 64 D HN 0.320 nan 8.370 nan 0.000 0.476 65 V N -1.173 118.638 119.914 -0.173 0.000 3.052 65 V HA 0.056 4.176 4.120 0.000 0.000 0.254 65 V C 2.279 178.318 176.094 -0.092 0.000 1.100 65 V CA 0.467 62.614 62.300 -0.254 0.000 1.112 65 V CB -0.766 30.702 31.823 -0.591 0.000 0.738 65 V HN 0.027 nan 8.190 nan 0.000 0.469 66 L N 1.412 122.585 121.223 -0.083 0.000 2.549 66 L HA 0.123 4.463 4.340 0.000 0.000 0.229 66 L C 2.266 179.119 176.870 -0.029 0.000 1.158 66 L CA 1.232 56.041 54.840 -0.053 0.000 0.842 66 L CB -0.551 41.457 42.059 -0.084 0.000 0.952 66 L HN 0.563 nan 8.230 nan 0.000 0.452 67 G N -1.013 107.774 108.800 -0.022 0.000 3.044 67 G HA2 0.192 4.152 3.960 0.000 0.000 0.223 67 G HA3 0.192 4.152 3.960 0.000 0.000 0.223 67 G C 0.639 175.560 174.900 0.035 0.000 1.123 67 G CA -0.437 44.662 45.100 -0.002 0.000 0.765 67 G HN 0.073 nan 8.290 nan 0.000 0.546 68 L N 1.188 122.448 121.223 0.062 0.000 2.559 68 L HA 0.083 4.423 4.340 0.000 0.000 0.274 68 L C 1.125 178.121 176.870 0.210 0.000 1.205 68 L CA -0.048 54.862 54.840 0.117 0.000 0.907 68 L CB 0.896 43.055 42.059 0.167 0.000 1.153 68 L HN 0.094 nan 8.230 nan 0.000 0.490 69 Q N 3.628 123.519 119.800 0.152 0.000 2.217 69 Q HA 0.296 4.636 4.340 0.000 0.000 0.217 69 Q C -0.140 175.938 176.000 0.130 0.000 0.844 69 Q CA 0.287 56.213 55.803 0.206 0.000 0.957 69 Q CB 1.022 29.820 28.738 0.100 0.000 1.127 69 Q HN 0.590 nan 8.270 nan 0.000 0.503 70 R N -0.329 120.091 120.500 -0.133 0.000 2.764 70 R HA 0.423 4.763 4.340 0.000 0.000 0.270 70 R C -0.801 175.025 176.300 -0.790 0.000 1.014 70 R CA -1.089 54.713 56.100 -0.497 0.000 0.904 70 R CB 1.599 31.766 30.300 -0.223 0.000 1.236 70 R HN -0.018 nan 8.270 nan 0.000 0.466 71 I N 1.498 121.563 120.570 -0.842 0.000 2.692 71 I HA -0.022 4.148 4.170 0.000 0.000 0.284 71 I C 0.548 176.556 176.117 -0.182 0.000 1.159 71 I CA 0.693 61.706 61.300 -0.477 0.000 1.423 71 I CB 1.126 38.966 38.000 -0.267 0.000 1.380 71 I HN 0.651 nan 8.210 nan 0.000 0.580 72 T N 3.131 117.676 114.554 -0.016 0.000 2.919 72 T HA 0.288 4.638 4.350 0.000 0.000 0.302 72 T C 1.188 175.868 174.700 -0.032 0.000 1.031 72 T CA -0.224 61.900 62.100 0.039 0.000 1.127 72 T CB 1.180 70.175 68.868 0.212 0.000 0.952 72 T HN 0.784 nan 8.240 nan 0.000 0.540 73 G N 0.958 109.736 108.800 -0.037 0.000 2.598 73 G HA2 0.151 4.111 3.960 0.000 0.000 0.215 73 G HA3 0.151 4.111 3.960 0.000 0.000 0.215 73 G C 0.236 175.081 174.900 -0.092 0.000 1.131 73 G CA 0.247 45.306 45.100 -0.068 0.000 0.785 73 G HN 0.872 nan 8.290 nan 0.000 0.539 74 D N -2.489 117.866 120.400 -0.076 0.000 2.639 74 D HA 0.266 4.906 4.640 0.000 0.000 0.271 74 D C -1.273 174.972 176.300 -0.092 0.000 1.254 74 D CA -1.004 52.931 54.000 -0.110 0.000 0.810 74 D CB 0.538 41.338 40.800 0.000 0.000 1.351 74 D HN -0.061 nan 8.370 nan 0.000 0.427 75 Y N 0.935 121.233 120.300 -0.003 0.000 2.511 75 Y HA 0.088 4.638 4.550 0.000 0.000 0.332 75 Y C 1.450 177.500 175.900 0.250 0.000 1.177 75 Y CA -0.251 57.854 58.100 0.009 0.000 1.422 75 Y CB 0.609 39.015 38.460 -0.091 0.000 1.271 75 Y HN 0.247 nan 8.280 nan 0.000 0.550 76 L N 3.246 124.889 121.223 0.702 0.000 2.599 76 L HA 0.054 4.394 4.340 0.000 0.000 0.230 76 L C 0.406 177.443 176.870 0.279 0.000 1.141 76 L CA 0.198 55.276 54.840 0.396 0.000 0.877 76 L CB -1.198 41.051 42.059 0.316 0.000 1.009 76 L HN 0.822 nan 8.230 nan 0.000 0.447 77 C N -4.237 115.246 119.300 0.306 0.000 3.311 77 C HA 0.778 5.238 4.460 0.000 0.000 0.325 77 C C 0.312 175.380 174.990 0.130 0.000 1.352 77 C CA -0.873 58.255 59.018 0.183 0.000 1.308 77 C CB 1.176 29.012 27.740 0.160 0.000 1.619 77 C HN 0.271 nan 8.230 nan 0.000 0.469 78 S N 0.164 115.905 115.700 0.067 0.000 2.687 78 S HA 0.694 5.164 4.470 0.000 0.000 0.283 78 S C -2.076 172.515 174.600 -0.016 0.000 1.170 78 S CA -0.829 57.378 58.200 0.011 0.000 1.008 78 S CB 1.047 64.252 63.200 0.009 0.000 1.026 78 S HN 0.679 nan 8.310 nan 0.000 0.541 79 P HA -0.015 nan 4.420 nan 0.000 0.220 79 P C 0.704 177.979 177.300 -0.040 0.000 1.148 79 P CA 0.983 64.046 63.100 -0.062 0.000 0.803 79 P CB -0.002 31.648 31.700 -0.083 0.000 0.782 80 E N -0.323 119.858 120.200 -0.032 0.000 2.274 80 E HA -0.130 4.220 4.350 0.000 0.000 0.194 80 E C 1.482 178.065 176.600 -0.028 0.000 0.996 80 E CA 0.743 57.125 56.400 -0.031 0.000 0.840 80 E CB -0.685 28.999 29.700 -0.026 0.000 0.772 80 E HN 0.425 nan 8.360 nan 0.000 0.491 81 E N 0.422 120.618 120.200 -0.007 0.000 2.511 81 E HA -0.048 4.302 4.350 0.000 0.000 0.196 81 E C 0.278 176.884 176.600 0.010 0.000 1.066 81 E CA -0.064 56.340 56.400 0.008 0.000 0.871 81 E CB -0.211 29.514 29.700 0.042 0.000 0.863 81 E HN 0.209 nan 8.360 nan 0.000 0.520 82 N N 1.789 120.484 118.700 -0.008 0.000 3.303 82 N HA 0.031 4.771 4.740 0.000 0.000 0.304 82 N C 1.238 176.711 175.510 -0.061 0.000 1.302 82 N CA -0.214 52.832 53.050 -0.007 0.000 1.213 82 N CB 0.063 38.532 38.487 -0.030 0.000 1.481 82 N HN 0.238 nan 8.380 nan 0.000 0.546 83 I N -1.813 118.676 120.570 -0.136 0.000 2.830 83 I HA -0.126 4.044 4.170 0.000 0.000 0.263 83 I C 0.412 176.319 176.117 -0.349 0.000 1.230 83 I CA 0.760 61.896 61.300 -0.274 0.000 1.480 83 I CB -0.328 37.436 38.000 -0.394 0.000 1.095 83 I HN 0.240 nan 8.210 nan 0.000 0.455 84 Y N 1.951 122.191 120.300 -0.100 0.000 2.529 84 Y HA 0.211 4.761 4.550 -0.000 0.000 0.290 84 Y C 0.809 176.617 175.900 -0.155 0.000 1.177 84 Y CA -0.262 57.758 58.100 -0.133 0.000 1.305 84 Y CB -0.321 38.026 38.460 -0.189 0.000 1.047 84 Y HN 0.138 nan 8.280 nan 0.000 0.522 85 K N 0.410 120.785 120.400 -0.040 0.000 3.077 85 K HA -0.224 4.096 4.320 0.000 0.000 0.264 85 K C -0.655 175.879 176.600 -0.109 0.000 1.008 85 K CA 0.407 56.651 56.287 -0.072 0.000 0.740 85 K CB -2.079 30.383 32.500 -0.064 0.000 1.273 85 K HN 0.363 nan 8.250 nan 0.000 0.477 86 I N 1.120 121.587 120.570 -0.171 0.000 2.452 86 I HA 0.019 4.189 4.170 0.000 0.000 0.287 86 I C 0.341 176.280 176.117 -0.295 0.000 1.079 86 I CA 0.003 61.118 61.300 -0.308 0.000 1.387 86 I CB 0.513 38.183 38.000 -0.551 0.000 1.404 86 I HN 0.076 nan 8.210 nan 0.000 0.522 87 D N 6.662 126.906 120.400 -0.260 0.000 2.542 87 D HA 0.347 4.987 4.640 0.000 0.000 0.252 87 D C -0.989 175.228 176.300 -0.138 0.000 1.222 87 D CA -0.401 53.501 54.000 -0.163 0.000 0.895 87 D CB 0.770 41.531 40.800 -0.066 0.000 1.207 87 D HN 0.121 nan 8.370 nan 0.000 0.558 88 F N 2.985 122.979 119.950 0.074 0.000 2.472 88 F HA 0.151 4.678 4.527 0.000 0.000 0.364 88 F C 1.696 177.581 175.800 0.143 0.000 1.090 88 F CA -0.301 57.793 58.000 0.156 0.000 1.188 88 F CB 1.235 40.298 39.000 0.105 0.000 1.105 88 F HN 0.327 nan 8.300 nan 0.000 0.536 89 V N 1.063 121.169 119.914 0.321 0.000 3.528 89 V HA 0.417 4.537 4.120 0.000 0.000 0.294 89 V C 0.216 176.447 176.094 0.228 0.000 1.404 89 V CA -0.160 62.269 62.300 0.215 0.000 1.065 89 V CB -0.120 31.780 31.823 0.127 0.000 0.904 89 V HN 0.777 nan 8.190 nan 0.000 0.435 90 R N -0.175 120.518 120.500 0.323 0.000 2.594 90 R HA 0.561 4.901 4.340 0.000 0.000 0.265 90 R C -2.659 173.908 176.300 0.446 0.000 1.070 90 R CA -0.564 55.715 56.100 0.298 0.000 0.909 90 R CB 2.557 32.981 30.300 0.206 0.000 1.243 90 R HN 0.191 nan 8.270 nan 0.000 0.455 91 F N 3.555 123.630 119.950 0.208 0.000 2.588 91 F HA 0.508 5.035 4.527 0.000 0.000 0.314 91 F C -1.702 174.219 175.800 0.203 0.000 1.134 91 F CA -0.522 57.628 58.000 0.251 0.000 0.961 91 F CB 1.620 40.823 39.000 0.338 0.000 1.239 91 F HN 0.499 nan 8.300 nan 0.000 0.448 92 K N 8.092 128.209 120.400 -0.471 0.000 2.535 92 K HA 0.683 5.003 4.320 0.000 0.000 0.251 92 K C -2.080 174.242 176.600 -0.463 0.000 0.942 92 K CA -0.675 55.391 56.287 -0.368 0.000 0.798 92 K CB 1.882 34.290 32.500 -0.154 0.000 1.267 92 K HN 0.710 nan 8.250 nan 0.000 0.434 93 I N 1.308 121.694 120.570 -0.306 0.000 2.545 93 I HA 0.614 4.784 4.170 0.000 0.000 0.292 93 I C -0.745 175.304 176.117 -0.113 0.000 1.040 93 I CA -1.139 60.026 61.300 -0.225 0.000 1.068 93 I CB 1.900 39.783 38.000 -0.195 0.000 1.251 93 I HN 0.667 nan 8.210 nan 0.000 0.424 94 R N 2.055 122.479 120.500 -0.128 0.000 2.750 94 R HA 0.576 4.916 4.340 0.000 0.000 0.281 94 R C -1.180 175.024 176.300 -0.161 0.000 0.972 94 R CA -0.723 55.310 56.100 -0.111 0.000 0.912 94 R CB 2.054 32.301 30.300 -0.088 0.000 1.187 94 R HN 0.650 nan 8.270 nan 0.000 0.464 98 S N -1.250 114.399 115.700 -0.084 0.000 2.648 98 S HA 0.408 4.878 4.470 0.000 0.000 0.270 98 S C 1.659 176.226 174.600 -0.055 0.000 1.080 98 S CA 0.931 59.093 58.200 -0.063 0.000 1.159 98 S CB 1.556 64.719 63.200 -0.062 0.000 1.091 98 S HN 0.303 nan 8.310 nan 0.000 0.605 99 G N 1.404 110.165 108.800 -0.065 0.000 2.179 99 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 99 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 99 G C 0.137 175.009 174.900 -0.047 0.000 0.977 99 G CA 0.359 45.426 45.100 -0.055 0.000 0.641 99 G HN 0.698 nan 8.290 nan 0.000 0.533 100 T N 0.895 115.420 114.554 -0.048 0.000 2.870 100 T HA 0.415 4.765 4.350 0.000 0.000 0.300 100 T C 0.724 175.407 174.700 -0.028 0.000 0.989 100 T CA -0.057 62.025 62.100 -0.029 0.000 1.139 100 T CB 2.051 70.907 68.868 -0.019 0.000 0.920 100 T HN 0.384 nan 8.240 nan 0.000 0.537 101 V N 6.193 126.100 119.914 -0.011 0.000 2.387 101 V HA 0.102 4.222 4.120 0.000 0.000 0.260 101 V C 1.359 177.482 176.094 0.048 0.000 1.054 101 V CA 0.060 62.358 62.300 -0.005 0.000 0.967 101 V CB 0.164 31.977 31.823 -0.016 0.000 1.036 101 V HN 0.827 nan 8.190 nan 0.000 0.481 102 L N 4.941 126.208 121.223 0.073 0.000 2.240 102 L HA 0.200 4.540 4.340 0.000 0.000 0.211 102 L C 0.428 177.520 176.870 0.369 0.000 1.106 102 L CA 1.292 56.241 54.840 0.182 0.000 0.793 102 L CB -0.057 42.091 42.059 0.148 0.000 0.927 102 L HN 0.578 nan 8.230 nan 0.000 0.446 103 F N -0.547 119.479 119.950 0.127 0.000 2.708 103 F HA 0.468 4.995 4.527 0.000 0.000 0.309 103 F C -1.269 174.584 175.800 0.088 0.000 1.120 103 F CA -0.985 57.138 58.000 0.205 0.000 0.978 103 F CB 1.375 40.633 39.000 0.431 0.000 1.283 103 F HN -0.130 nan 8.300 nan 0.000 0.439 104 E N 5.992 125.632 120.200 -0.934 0.000 2.381 104 E HA 0.633 4.983 4.350 0.000 0.000 0.286 104 E C -2.237 173.943 176.600 -0.700 0.000 0.960 104 E CA -0.648 55.380 56.400 -0.621 0.000 0.793 104 E CB 2.261 31.805 29.700 -0.260 0.000 1.225 104 E HN 0.813 nan 8.360 nan 0.000 0.420 105 I N 2.504 122.880 120.570 -0.323 0.000 2.913 105 I HA 0.522 4.692 4.170 0.000 0.000 0.302 105 I C -1.812 174.333 176.117 0.047 0.000 1.246 105 I CA -0.560 60.670 61.300 -0.117 0.000 1.010 105 I CB 1.732 39.750 38.000 0.030 0.000 1.259 105 I HN 0.501 nan 8.210 nan 0.000 0.434 106 K N 5.126 125.553 120.400 0.044 0.000 2.426 106 K HA 0.427 4.747 4.320 0.000 0.000 0.251 106 K C -1.308 175.335 176.600 0.072 0.000 0.941 106 K CA -1.083 55.248 56.287 0.073 0.000 0.808 106 K CB 2.506 35.031 32.500 0.042 0.000 1.265 106 K HN 0.396 nan 8.250 nan 0.000 0.432 107 K N 3.043 123.494 120.400 0.086 0.000 2.231 107 K HA 0.226 4.546 4.320 0.000 0.000 0.275 107 K C -2.123 174.504 176.600 0.045 0.000 1.105 107 K CA -1.474 54.854 56.287 0.068 0.000 0.931 107 K CB 0.333 32.882 32.500 0.083 0.000 1.296 107 K HN 0.357 nan 8.250 nan 0.000 0.446 112 E N 2.679 122.880 120.200 0.003 0.000 2.086 112 E HA -0.197 4.153 4.350 0.000 0.000 0.205 112 E C 1.514 178.113 176.600 -0.001 0.000 1.027 112 E CA 2.255 58.656 56.400 0.001 0.000 0.830 112 E CB 0.083 29.784 29.700 0.001 0.000 0.751 112 E HN 0.724 nan 8.360 nan 0.000 0.456 113 R N 0.119 120.618 120.500 -0.001 0.000 3.559 113 R HA 0.395 4.735 4.340 0.000 0.000 0.273 113 R C -0.200 176.097 176.300 -0.005 0.000 1.423 113 R CA -0.171 55.927 56.100 -0.004 0.000 1.581 113 R CB -1.144 29.152 30.300 -0.005 0.000 1.338 113 R HN 0.093 nan 8.270 nan 0.000 0.667 114 L N 1.461 122.682 121.223 -0.004 0.000 2.461 114 L HA 0.282 4.622 4.340 0.000 0.000 0.272 114 L C -1.805 175.061 176.870 -0.007 0.000 1.197 114 L CA -1.633 53.204 54.840 -0.005 0.000 0.836 114 L CB 0.903 42.959 42.059 -0.005 0.000 1.105 114 L HN 0.348 nan 8.230 nan 0.000 0.477 115 P HA 0.152 nan 4.420 nan 0.000 0.281 115 P C 0.322 177.617 177.300 -0.008 0.000 1.252 115 P CA -0.419 62.676 63.100 -0.009 0.000 0.778 115 P CB 0.839 32.533 31.700 -0.010 0.000 0.895 116 I N 1.250 121.815 120.570 -0.008 0.000 2.272 116 I HA -0.029 4.141 4.170 0.000 0.000 0.235 116 I C 0.809 176.922 176.117 -0.007 0.000 1.071 116 I CA 0.924 62.219 61.300 -0.007 0.000 1.374 116 I CB -1.336 36.660 38.000 -0.006 0.000 1.121 116 I HN 0.378 nan 8.210 nan 0.000 0.420 117 N N 1.356 120.051 118.700 -0.008 0.000 2.503 117 N HA 0.106 4.846 4.740 0.000 0.000 0.267 117 N C 0.229 175.734 175.510 -0.009 0.000 1.214 117 N CA -0.403 52.642 53.050 -0.008 0.000 0.959 117 N CB 0.738 39.220 38.487 -0.008 0.000 1.142 117 N HN 0.118 nan 8.380 nan 0.000 0.455 118 R N 1.473 121.967 120.500 -0.009 0.000 2.538 118 R HA -0.027 4.313 4.340 0.000 0.000 0.282 118 R C 0.840 177.133 176.300 -0.011 0.000 1.009 118 R CA 1.186 57.280 56.100 -0.010 0.000 1.063 118 R CB 0.109 30.403 30.300 -0.009 0.000 0.945 118 R HN 0.803 nan 8.270 nan 0.000 0.414 119 R N 1.542 122.035 120.500 -0.012 0.000 3.919 119 R HA -0.179 4.161 4.340 0.000 0.000 0.412 119 R C -0.309 175.983 176.300 -0.014 0.000 1.102 119 R CA 1.589 57.681 56.100 -0.013 0.000 1.082 119 R CB -3.162 27.130 30.300 -0.013 0.000 1.671 119 R HN 0.832 nan 8.270 nan 0.000 0.540 120 D N -1.341 119.051 120.400 -0.013 0.000 2.398 120 D HA 0.756 5.396 4.640 0.000 0.000 0.264 120 D C 2.112 178.404 176.300 -0.014 0.000 1.263 120 D CA 0.432 54.423 54.000 -0.014 0.000 1.037 120 D CB 0.258 41.050 40.800 -0.012 0.000 1.101 120 D HN 1.203 nan 8.370 nan 0.000 0.551 126 G N 0.531 109.299 108.800 -0.053 0.000 2.991 126 G HA2 0.390 4.350 3.960 0.000 0.000 0.262 126 G HA3 0.390 4.350 3.960 0.000 0.000 0.262 126 G C 0.326 175.208 174.900 -0.030 0.000 0.765 126 G CA 0.292 45.376 45.100 -0.027 0.000 2.051 126 G HN 0.517 nan 8.290 nan 0.000 0.602 127 R N -0.130 120.348 120.500 -0.036 0.000 2.432 127 R HA 0.244 4.584 4.340 0.000 0.000 0.260 127 R C -0.303 176.097 176.300 0.165 0.000 0.935 127 R CA -0.420 55.672 56.100 -0.012 0.000 1.080 127 R CB 0.549 30.707 30.300 -0.237 0.000 1.155 127 R HN 0.401 nan 8.270 nan 0.000 0.531 128 F N 0.580 120.532 119.950 0.004 0.000 2.520 128 F HA 0.558 5.085 4.527 0.000 0.000 0.322 128 F C -0.958 174.772 175.800 -0.117 0.000 1.103 128 F CA -1.199 56.791 58.000 -0.017 0.000 0.926 128 F CB 1.385 40.385 39.000 0.000 0.000 1.154 128 F HN -0.365 nan 8.300 nan 0.000 0.453 129 V N 5.994 125.195 119.914 -1.188 0.000 2.789 129 V HA 0.538 4.658 4.120 0.000 0.000 0.311 129 V C -0.847 174.347 176.094 -1.500 0.000 1.073 129 V CA -1.007 60.611 62.300 -1.137 0.000 0.921 129 V CB 2.015 33.339 31.823 -0.832 0.000 1.009 129 V HN 0.798 nan 8.190 nan 0.000 0.426 130 R N 2.567 122.369 120.500 -1.163 0.000 2.338 130 R HA 0.577 4.917 4.340 0.000 0.000 0.317 130 R C -1.836 173.926 176.300 -0.896 0.000 0.968 130 R CA -0.391 55.202 56.100 -0.844 0.000 0.849 130 R CB 0.965 30.982 30.300 -0.471 0.000 1.128 130 R HN 0.679 nan 8.270 nan 0.000 0.448 131 Y N 2.069 121.912 120.300 -0.762 0.000 2.360 131 Y HA 0.278 4.828 4.550 -0.000 0.000 0.337 131 Y C -0.039 175.348 175.900 -0.855 0.000 1.039 131 Y CA -0.679 56.828 58.100 -0.989 0.000 1.109 131 Y CB 2.099 39.683 38.460 -1.459 0.000 1.201 131 Y HN 0.325 nan 8.280 nan 0.000 0.458 132 Q N 4.096 123.527 119.800 -0.615 0.000 2.425 132 Q HA 0.341 4.681 4.340 0.000 0.000 0.254 132 Q C -1.398 174.409 176.000 -0.322 0.000 1.032 132 Q CA -0.307 55.281 55.803 -0.359 0.000 0.798 132 Q CB 1.057 29.724 28.738 -0.117 0.000 1.210 132 Q HN 0.533 nan 8.270 nan 0.000 0.491 133 F N 0.083 119.926 119.950 -0.179 0.000 2.585 133 F HA 0.513 5.040 4.527 -0.000 0.000 0.350 133 F C 1.215 177.030 175.800 0.025 0.000 1.074 133 F CA -0.982 56.938 58.000 -0.133 0.000 1.032 133 F CB 0.649 39.363 39.000 -0.477 0.000 1.330 133 F HN 0.199 nan 8.300 nan 0.000 0.495 134 T N -2.538 112.253 114.554 0.394 0.000 2.936 134 T HA 0.419 4.769 4.350 0.000 0.000 0.282 134 T C -2.319 172.592 174.700 0.352 0.000 1.003 134 T CA -2.019 60.261 62.100 0.299 0.000 1.005 134 T CB 1.912 70.923 68.868 0.238 0.000 1.097 134 T HN 0.167 nan 8.240 nan 0.000 0.532 135 P HA 0.034 nan 4.420 nan 0.000 0.218 135 P C 1.538 178.930 177.300 0.153 0.000 1.149 135 P CA 1.260 64.467 63.100 0.179 0.000 0.817 135 P CB -0.264 31.498 31.700 0.103 0.000 0.785 136 A N -1.460 121.452 122.820 0.153 0.000 2.067 136 A HA -0.177 4.143 4.320 0.000 0.000 0.219 136 A C 1.978 179.635 177.584 0.122 0.000 1.158 136 A CA 0.919 53.017 52.037 0.102 0.000 0.661 136 A CB -1.844 17.202 19.000 0.076 0.000 0.801 136 A HN 0.128 nan 8.150 nan 0.000 0.452 137 F N 0.597 120.593 119.950 0.076 0.000 2.161 137 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 137 F C 1.707 177.555 175.800 0.081 0.000 1.089 137 F CA 1.614 59.664 58.000 0.082 0.000 1.282 137 F CB -0.106 38.997 39.000 0.171 0.000 1.010 137 F HN 0.160 nan 8.300 nan 0.000 0.485 138 L N -0.347 120.980 121.223 0.174 0.000 2.551 138 L HA -0.059 4.281 4.340 0.000 0.000 0.228 138 L C 1.599 178.464 176.870 -0.008 0.000 1.153 138 L CA 0.748 55.576 54.840 -0.020 0.000 0.851 138 L CB -0.418 41.519 42.059 -0.203 0.000 0.959 138 L HN 0.048 nan 8.230 nan 0.000 0.451 139 R N -0.600 119.897 120.500 -0.006 0.000 2.509 139 R HA 0.284 4.625 4.340 0.000 0.000 0.300 139 R C 0.136 176.395 176.300 -0.068 0.000 0.985 139 R CA -0.275 55.809 56.100 -0.027 0.000 1.092 139 R CB 0.414 30.696 30.300 -0.029 0.000 1.237 139 R HN 0.215 nan 8.270 nan 0.000 0.546 140 L N 0.927 122.076 121.223 -0.123 0.000 2.452 140 L HA 0.150 4.490 4.340 0.000 0.000 0.267 140 L C 1.821 178.510 176.870 -0.302 0.000 1.188 140 L CA 0.187 54.834 54.840 -0.322 0.000 0.821 140 L CB 0.597 42.232 42.059 -0.705 0.000 1.102 140 L HN 0.111 nan 8.230 nan 0.000 0.470 141 R N 1.023 121.327 120.500 -0.327 0.000 2.103 141 R HA 0.123 4.463 4.340 0.000 0.000 0.212 141 R C 0.297 176.410 176.300 -0.312 0.000 1.107 141 R CA 0.406 56.374 56.100 -0.222 0.000 1.025 141 R CB 0.499 30.712 30.300 -0.147 0.000 0.929 141 R HN 0.740 nan 8.270 nan 0.000 0.456 142 Q N 0.695 120.241 119.800 -0.424 0.000 2.320 142 Q HA 0.386 4.726 4.340 0.000 0.000 0.272 142 Q C -1.799 173.925 176.000 -0.460 0.000 1.023 142 Q CA -0.838 54.740 55.803 -0.376 0.000 0.855 142 Q CB 2.573 31.212 28.738 -0.164 0.000 1.367 142 Q HN 0.122 nan 8.270 nan 0.000 0.406 143 V N -0.276 119.383 119.914 -0.425 0.000 2.735 143 V HA 0.977 5.097 4.120 0.000 0.000 0.310 143 V C -0.152 175.875 176.094 -0.112 0.000 1.061 143 V CA -0.364 61.733 62.300 -0.338 0.000 0.913 143 V CB 1.688 33.224 31.823 -0.479 0.000 1.005 143 V HN 0.772 nan 8.190 nan 0.000 0.428 144 G N 2.049 110.786 108.800 -0.105 0.000 2.335 144 G HA2 0.721 4.681 3.960 0.000 0.000 0.316 144 G HA3 0.721 4.681 3.960 0.000 0.000 0.316 144 G C -0.286 174.583 174.900 -0.052 0.000 1.129 144 G CA -0.215 44.857 45.100 -0.047 0.000 0.899 144 G HN 1.628 nan 8.290 nan 0.000 0.448 145 A N 2.651 125.487 122.820 0.026 0.000 2.291 145 A HA 0.757 5.077 4.320 0.000 0.000 0.311 145 A C 0.223 177.815 177.584 0.014 0.000 1.224 145 A CA -0.520 51.522 52.037 0.009 0.000 0.821 145 A CB 1.058 20.227 19.000 0.281 0.000 1.172 145 A HN 0.581 nan 8.150 nan 0.000 0.494 146 T N 1.784 116.313 114.554 -0.042 0.000 2.795 146 T HA 0.536 4.886 4.350 0.000 0.000 0.282 146 T C -0.520 174.293 174.700 0.189 0.000 0.980 146 T CA -0.381 61.741 62.100 0.036 0.000 1.012 146 T CB 1.338 70.212 68.868 0.009 0.000 0.936 146 T HN 0.884 nan 8.240 nan 0.000 0.457 147 V N 2.936 123.046 119.914 0.326 0.000 2.789 147 V HA 0.587 4.707 4.120 0.000 0.000 0.311 147 V C -1.290 175.145 176.094 0.568 0.000 1.073 147 V CA -0.709 61.926 62.300 0.559 0.000 0.921 147 V CB 2.122 34.397 31.823 0.754 0.000 1.009 147 V HN 0.939 nan 8.190 nan 0.000 0.426 148 E N 5.446 125.976 120.200 0.550 0.000 2.222 148 E HA 0.687 5.037 4.350 0.000 0.000 0.267 148 E C -1.671 175.226 176.600 0.495 0.000 0.884 148 E CA -0.429 56.206 56.400 0.391 0.000 0.764 148 E CB 2.337 32.162 29.700 0.208 0.000 1.169 148 E HN 0.619 nan 8.360 nan 0.000 0.413 149 F N -1.186 118.830 119.950 0.110 0.000 2.654 149 F HA 0.585 5.112 4.527 0.000 0.000 0.308 149 F C -0.625 175.100 175.800 -0.125 0.000 1.108 149 F CA -1.072 56.867 58.000 -0.102 0.000 0.957 149 F CB 0.958 39.662 39.000 -0.494 0.000 1.309 149 F HN 0.232 nan 8.300 nan 0.000 0.446 150 T N 0.275 114.780 114.554 -0.082 0.000 2.925 150 T HA 0.828 5.178 4.350 0.000 0.000 0.285 150 T C -0.541 174.105 174.700 -0.089 0.000 1.021 150 T CA -0.343 61.672 62.100 -0.142 0.000 1.042 150 T CB 1.620 70.436 68.868 -0.087 0.000 1.037 150 T HN 1.635 nan 8.240 nan 0.000 0.481 151 V N -1.201 118.645 119.914 -0.113 0.000 3.102 151 V HA 0.986 5.106 4.120 0.000 0.000 0.312 151 V C 0.522 176.571 176.094 -0.076 0.000 1.135 151 V CA -0.654 61.590 62.300 -0.093 0.000 1.022 151 V CB 1.322 33.081 31.823 -0.107 0.000 1.056 151 V HN 1.227 nan 8.190 nan 0.000 0.436 152 G N 1.158 109.927 108.800 -0.052 0.000 2.489 152 G HA2 0.312 4.272 3.960 0.000 0.000 0.271 152 G HA3 0.312 4.272 3.960 0.000 0.000 0.271 152 G C 0.270 175.157 174.900 -0.022 0.000 1.427 152 G CA 0.407 45.486 45.100 -0.036 0.000 1.057 152 G HN 1.110 nan 8.290 nan 0.000 0.532 153 D N -1.138 119.255 120.400 -0.012 0.000 2.277 153 D HA -0.004 4.636 4.640 0.000 0.000 0.208 153 D C 0.756 177.072 176.300 0.027 0.000 0.962 153 D CA 0.574 54.576 54.000 0.002 0.000 0.865 153 D CB 0.059 40.859 40.800 -0.000 0.000 0.939 153 D HN 0.240 nan 8.370 nan 0.000 0.510 154 K N 0.895 121.323 120.400 0.046 0.000 2.326 154 K HA 0.273 4.593 4.320 0.000 0.000 0.275 154 K C -2.408 174.274 176.600 0.138 0.000 1.018 154 K CA -1.633 54.715 56.287 0.102 0.000 0.962 154 K CB 0.535 33.106 32.500 0.119 0.000 0.953 154 K HN 0.015 nan 8.250 nan 0.000 0.475 155 P HA 0.011 nan 4.420 nan 0.000 0.271 155 P C -1.016 176.318 177.300 0.057 0.000 1.220 155 P CA -0.200 62.962 63.100 0.104 0.000 0.768 155 P CB 0.620 32.402 31.700 0.136 0.000 0.848 156 V N 4.027 123.894 119.914 -0.078 0.000 2.304 156 V HA 0.197 4.317 4.120 0.000 0.000 0.269 156 V C 0.456 176.490 176.094 -0.099 0.000 1.036 156 V CA -0.551 61.579 62.300 -0.283 0.000 0.840 156 V CB 0.248 31.837 31.823 -0.389 0.000 1.036 156 V HN 0.512 nan 8.190 nan 0.000 0.466 157 N N 4.378 123.039 118.700 -0.065 0.000 2.444 157 N HA 0.185 4.926 4.740 0.000 0.000 0.271 157 N C 0.546 176.133 175.510 0.129 0.000 1.069 157 N CA 0.046 53.143 53.050 0.077 0.000 0.965 157 N CB 0.338 38.880 38.487 0.092 0.000 1.092 157 N HN 0.551 nan 8.380 nan 0.000 0.476 158 N N 2.409 121.245 118.700 0.227 0.000 2.727 158 N HA -0.242 4.498 4.740 0.000 0.000 0.251 158 N C -1.356 174.364 175.510 0.350 0.000 1.040 158 N CA 0.226 53.462 53.050 0.309 0.000 0.712 158 N CB -1.389 37.248 38.487 0.250 0.000 0.912 158 N HN 0.495 nan 8.380 nan 0.000 0.545 159 F N 1.550 121.604 119.950 0.173 0.000 2.571 159 F HA 0.314 4.841 4.527 -0.000 0.000 0.384 159 F C 0.959 176.934 175.800 0.292 0.000 1.058 159 F CA 0.001 58.090 58.000 0.149 0.000 1.200 159 F CB 0.183 39.218 39.000 0.059 0.000 1.077 159 F HN 0.313 nan 8.300 nan 0.000 0.558 163 E N 6.677 126.889 120.200 0.020 0.000 2.165 163 E HA 0.581 4.931 4.350 0.000 0.000 0.266 163 E C -1.068 175.607 176.600 0.125 0.000 0.889 163 E CA -0.753 55.680 56.400 0.055 0.000 0.756 163 E CB 1.438 31.232 29.700 0.155 0.000 1.131 163 E HN 0.432 nan 8.360 nan 0.000 0.411 164 R N 3.040 123.554 120.500 0.023 0.000 2.437 164 R HA 0.394 4.734 4.340 0.000 0.000 0.310 164 R C -0.632 175.528 176.300 -0.233 0.000 0.955 164 R CA -0.733 55.318 56.100 -0.082 0.000 0.851 164 R CB 1.439 31.714 30.300 -0.042 0.000 1.161 164 R HN 0.510 nan 8.270 nan 0.000 0.446 165 H N 2.836 121.752 119.070 -0.258 0.000 2.457 165 H HA 0.318 4.874 4.556 -0.000 0.000 0.335 165 H C -0.825 174.317 175.328 -0.310 0.000 1.115 165 H CA -0.377 55.597 56.048 -0.124 0.000 1.219 165 H CB 1.558 31.293 29.762 -0.045 0.000 1.471 165 H HN 0.479 nan 8.280 nan 0.000 0.491 166 Y N 1.144 121.570 120.300 0.210 0.000 2.553 166 Y HA 0.288 4.838 4.550 0.000 0.000 0.347 166 Y C -0.835 175.217 175.900 0.253 0.000 1.019 166 Y CA -1.104 57.105 58.100 0.181 0.000 1.032 166 Y CB 1.827 40.356 38.460 0.114 0.000 1.284 166 Y HN 0.450 nan 8.280 nan 0.000 0.466 167 F N 3.100 123.198 119.950 0.245 0.000 2.499 167 F HA 0.555 5.082 4.527 -0.000 0.000 0.333 167 F C 0.137 176.021 175.800 0.139 0.000 1.138 167 F CA -1.379 56.727 58.000 0.177 0.000 0.945 167 F CB 0.941 40.015 39.000 0.123 0.000 1.181 167 F HN 0.634 nan 8.300 nan 0.000 0.435 168 R N 5.123 125.288 120.500 -0.558 0.000 3.188 168 R HA -0.286 4.054 4.340 0.000 0.000 0.247 168 R C 0.133 176.339 176.300 -0.156 0.000 0.918 168 R CA 0.866 56.700 56.100 -0.443 0.000 0.629 168 R CB -1.525 28.373 30.300 -0.669 0.000 1.087 168 R HN 0.885 nan 8.270 nan 0.000 0.462 169 N N -1.332 117.330 118.700 -0.065 0.000 2.863 169 N HA -0.227 4.513 4.740 0.000 0.000 0.245 169 N C -0.185 175.390 175.510 0.108 0.000 1.001 169 N CA 1.805 54.842 53.050 -0.022 0.000 0.901 169 N CB -0.503 37.950 38.487 -0.057 0.000 1.124 169 N HN 0.764 nan 8.380 nan 0.000 0.582 170 Q N 1.013 120.917 119.800 0.174 0.000 2.347 170 Q HA 0.397 4.737 4.340 0.000 0.000 0.262 170 Q C -0.485 175.675 176.000 0.266 0.000 0.980 170 Q CA -0.752 55.170 55.803 0.199 0.000 0.867 170 Q CB 0.911 29.746 28.738 0.161 0.000 1.242 170 Q HN 0.269 nan 8.270 nan 0.000 0.453 171 L N 4.991 126.355 121.223 0.234 0.000 2.513 171 L HA -0.015 4.325 4.340 0.000 0.000 0.272 171 L C -0.137 176.701 176.870 -0.054 0.000 1.187 171 L CA 0.836 55.663 54.840 -0.022 0.000 0.895 171 L CB 0.406 42.424 42.059 -0.067 0.000 1.147 171 L HN 0.901 nan 8.230 nan 0.000 0.483 172 L N 3.578 124.737 121.223 -0.107 0.000 2.200 172 L HA 0.286 4.626 4.340 0.000 0.000 0.200 172 L C 0.689 177.462 176.870 -0.163 0.000 1.072 172 L CA 0.359 55.151 54.840 -0.079 0.000 0.787 172 L CB -0.177 41.857 42.059 -0.041 0.000 0.957 172 L HN 0.700 nan 8.230 nan 0.000 0.459 173 K N -1.101 119.160 120.400 -0.232 0.000 2.610 173 K HA 0.294 4.614 4.320 0.000 0.000 0.278 173 K C -1.530 174.804 176.600 -0.443 0.000 0.964 173 K CA -0.368 55.685 56.287 -0.390 0.000 0.859 173 K CB 2.027 34.200 32.500 -0.546 0.000 1.434 173 K HN -0.181 nan 8.250 nan 0.000 0.410 174 S N 2.571 117.938 115.700 -0.555 0.000 2.502 174 S HA 0.719 5.189 4.470 0.000 0.000 0.304 174 S C -1.514 172.689 174.600 -0.663 0.000 1.097 174 S CA -0.606 57.346 58.200 -0.414 0.000 1.045 174 S CB 0.308 63.358 63.200 -0.250 0.000 1.019 174 S HN 0.369 nan 8.310 nan 0.000 0.481 175 F N 2.757 122.560 119.950 -0.245 0.000 2.469 175 F HA 0.471 4.998 4.527 0.000 0.000 0.332 175 F C 0.310 175.677 175.800 -0.722 0.000 1.103 175 F CA -0.826 56.824 58.000 -0.584 0.000 0.979 175 F CB 1.612 40.207 39.000 -0.676 0.000 1.137 175 F HN 0.442 nan 8.300 nan 0.000 0.463 176 D N 3.629 123.593 120.400 -0.726 0.000 2.469 176 D HA 0.348 4.988 4.640 0.000 0.000 0.251 176 D C -1.499 174.459 176.300 -0.569 0.000 1.173 176 D CA -0.197 53.498 54.000 -0.510 0.000 0.882 176 D CB 0.568 41.214 40.800 -0.257 0.000 1.129 176 D HN 0.105 nan 8.370 nan 0.000 0.549 177 F N 1.573 121.351 119.950 -0.287 0.000 2.546 177 F HA 0.411 4.938 4.527 0.000 0.000 0.320 177 F C 0.377 175.943 175.800 -0.389 0.000 1.076 177 F CA -0.748 56.989 58.000 -0.438 0.000 0.928 177 F CB 1.440 39.776 39.000 -1.106 0.000 1.189 177 F HN 0.229 nan 8.300 nan 0.000 0.465 178 H N 0.978 120.045 119.070 -0.005 0.000 2.472 178 H HA 0.384 4.940 4.556 -0.000 0.000 0.338 178 H C -0.160 175.224 175.328 0.094 0.000 1.133 178 H CA -0.443 55.658 56.048 0.089 0.000 1.216 178 H CB 1.164 31.007 29.762 0.134 0.000 1.497 178 H HN 0.509 nan 8.280 nan 0.000 0.500 179 F N 0.945 121.057 119.950 0.270 0.000 2.765 179 F HA 0.207 4.734 4.527 -0.000 0.000 0.302 179 F C 1.713 177.736 175.800 0.372 0.000 1.111 179 F CA 0.796 59.001 58.000 0.342 0.000 1.359 179 F CB -0.051 39.121 39.000 0.286 0.000 1.097 179 F HN 0.885 nan 8.300 nan 0.000 0.577 180 G N 0.849 109.949 108.800 0.500 0.000 2.598 180 G HA2 -0.338 3.622 3.960 0.000 0.000 0.244 180 G HA3 -0.338 3.622 3.960 0.000 0.000 0.244 180 G C -0.404 174.765 174.900 0.448 0.000 1.302 180 G CA -0.464 44.882 45.100 0.410 0.000 0.903 180 G HN 0.137 nan 8.290 nan 0.000 0.575 181 F N 1.121 121.220 119.950 0.248 0.000 2.538 181 F HA 0.499 5.026 4.527 -0.000 0.000 0.371 181 F C 0.954 176.892 175.800 0.231 0.000 1.087 181 F CA -0.567 57.557 58.000 0.207 0.000 1.250 181 F CB 0.276 39.358 39.000 0.136 0.000 1.110 181 F HN 0.560 nan 8.300 nan 0.000 0.570 182 C N 8.456 127.370 119.300 -0.644 0.000 2.264 182 C HA 0.456 4.916 4.460 0.000 0.000 0.324 182 C C 0.320 174.695 174.990 -1.024 0.000 1.267 182 C CA -1.190 57.520 59.018 -0.514 0.000 1.618 182 C CB -0.633 27.020 27.740 -0.145 0.000 2.278 182 C HN 0.619 nan 8.230 nan 0.000 0.499 183 I N 6.012 126.190 120.570 -0.653 0.000 2.505 183 I HA 0.145 4.315 4.170 0.000 0.000 0.287 183 I C -1.964 174.014 176.117 -0.231 0.000 1.104 183 I CA -1.135 59.945 61.300 -0.367 0.000 1.387 183 I CB 0.215 38.160 38.000 -0.093 0.000 1.404 183 I HN 0.341 nan 8.210 nan 0.000 0.528 184 P HA 0.003 nan 4.420 nan 0.000 0.267 184 P C 0.265 177.532 177.300 -0.055 0.000 1.200 184 P CA 0.232 63.286 63.100 -0.076 0.000 0.772 184 P CB 0.511 32.207 31.700 -0.006 0.000 0.855 185 S N -0.706 114.961 115.700 -0.056 0.000 3.473 185 S HA -0.152 4.318 4.470 0.000 0.000 0.339 185 S C 0.369 174.935 174.600 -0.056 0.000 1.148 185 S CA 1.383 59.555 58.200 -0.047 0.000 0.969 185 S CB -2.217 60.968 63.200 -0.024 0.000 0.936 185 S HN 0.858 nan 8.310 nan 0.000 0.530 186 S N -1.257 114.391 115.700 -0.088 0.000 2.688 186 S HA 0.685 5.155 4.470 0.000 0.000 0.275 186 S C -0.991 173.516 174.600 -0.154 0.000 1.175 186 S CA -1.165 56.979 58.200 -0.094 0.000 0.818 186 S CB 1.652 64.811 63.200 -0.068 0.000 1.157 186 S HN 0.183 nan 8.310 nan 0.000 0.482 187 K N 0.805 121.119 120.400 -0.142 0.000 2.270 187 K HA 0.313 4.633 4.320 0.000 0.000 0.276 187 K C -0.826 175.604 176.600 -0.283 0.000 1.023 187 K CA -0.177 55.992 56.287 -0.196 0.000 0.955 187 K CB 0.225 32.659 32.500 -0.110 0.000 0.975 187 K HN 0.640 nan 8.250 nan 0.000 0.471 188 N N 1.337 119.734 118.700 -0.505 0.000 2.240 188 N HA 0.343 5.083 4.740 0.000 0.000 0.302 188 N C -1.363 173.930 175.510 -0.361 0.000 1.106 188 N CA -0.504 52.201 53.050 -0.574 0.000 0.778 188 N CB 2.318 40.109 38.487 -1.160 0.000 1.431 188 N HN 0.415 nan 8.380 nan 0.000 0.479 189 T N 0.166 114.670 114.554 -0.083 0.000 2.886 189 T HA 0.445 4.795 4.350 0.000 0.000 0.292 189 T C -0.987 173.818 174.700 0.175 0.000 1.012 189 T CA -0.391 61.763 62.100 0.090 0.000 0.982 189 T CB 1.401 70.301 68.868 0.055 0.000 1.018 189 T HN 0.567 nan 8.240 nan 0.000 0.451 190 C N 3.087 122.528 119.300 0.235 0.000 2.782 190 C HA 0.668 5.128 4.460 0.000 0.000 0.328 190 C C -0.973 173.929 174.990 -0.147 0.000 1.145 190 C CA -0.562 58.509 59.018 0.089 0.000 1.358 190 C CB 0.990 28.870 27.740 0.233 0.000 1.841 190 C HN 1.092 nan 8.230 nan 0.000 0.477 191 E N 4.251 124.308 120.200 -0.238 0.000 2.166 191 E HA 0.569 4.919 4.350 0.000 0.000 0.275 191 E C -1.027 175.315 176.600 -0.430 0.000 0.941 191 E CA -0.362 55.880 56.400 -0.264 0.000 0.784 191 E CB 0.773 30.405 29.700 -0.113 0.000 1.115 191 E HN 0.816 nan 8.360 nan 0.000 0.399 192 H N 3.589 122.508 119.070 -0.253 0.000 2.569 192 H HA 0.388 4.944 4.556 0.000 0.000 0.357 192 H C -0.415 174.687 175.328 -0.376 0.000 1.153 192 H CA -0.776 54.907 56.048 -0.608 0.000 1.193 192 H CB 1.292 30.299 29.762 -1.258 0.000 1.602 192 H HN 0.436 nan 8.280 nan 0.000 0.523 193 I N 3.259 123.689 120.570 -0.233 0.000 2.355 193 I HA 0.137 4.307 4.170 0.000 0.000 0.288 193 I C -0.389 175.803 176.117 0.125 0.000 0.999 193 I CA -0.585 60.713 61.300 -0.004 0.000 1.163 193 I CB 0.106 38.117 38.000 0.018 0.000 1.316 193 I HN 0.448 nan 8.210 nan 0.000 0.454 194 Y N 4.060 124.401 120.300 0.068 0.000 2.367 194 Y HA 0.240 4.790 4.550 -0.000 0.000 0.342 194 Y C 0.494 176.530 175.900 0.226 0.000 0.979 194 Y CA -0.547 57.658 58.100 0.175 0.000 1.161 194 Y CB 0.958 39.409 38.460 -0.016 0.000 1.155 194 Y HN 0.429 nan 8.280 nan 0.000 0.503 195 D N 4.353 125.052 120.400 0.498 0.000 2.317 195 D HA 0.138 4.778 4.640 0.000 0.000 0.234 195 D C -0.418 176.213 176.300 0.552 0.000 1.112 195 D CA -0.155 54.049 54.000 0.339 0.000 0.840 195 D CB 0.719 41.645 40.800 0.210 0.000 1.078 195 D HN 0.222 nan 8.370 nan 0.000 0.486 196 F N 3.649 123.673 119.950 0.124 0.000 2.459 196 F HA 0.195 4.722 4.527 0.000 0.000 0.346 196 F C -1.216 174.604 175.800 0.033 0.000 1.128 196 F CA -2.428 55.627 58.000 0.091 0.000 1.268 196 F CB -0.273 38.696 39.000 -0.051 0.000 1.161 196 F HN 0.129 nan 8.300 nan 0.000 0.583 197 P HA 0.196 nan 4.420 nan 0.000 0.277 197 P C -2.708 174.606 177.300 0.024 0.000 1.240 197 P CA -1.508 61.609 63.100 0.028 0.000 0.798 197 P CB 0.469 32.133 31.700 -0.058 0.000 0.979 198 P HA 0.248 nan 4.420 nan 0.000 0.281 198 P C -0.454 176.830 177.300 -0.027 0.000 1.286 198 P CA 0.068 63.164 63.100 -0.005 0.000 0.772 198 P CB 0.624 32.319 31.700 -0.008 0.000 0.862 199 L N 2.582 123.781 121.223 -0.040 0.000 2.334 199 L HA 0.277 4.617 4.340 0.000 0.000 0.277 199 L C 1.389 178.228 176.870 -0.052 0.000 1.075 199 L CA -0.635 54.168 54.840 -0.062 0.000 0.804 199 L CB 1.010 43.007 42.059 -0.103 0.000 1.174 199 L HN 0.423 nan 8.230 nan 0.000 0.438 200 S N 0.782 116.455 115.700 -0.046 0.000 2.593 200 S HA 0.098 4.568 4.470 0.000 0.000 0.269 200 S C 0.849 175.422 174.600 -0.044 0.000 1.334 200 S CA -0.681 57.499 58.200 -0.034 0.000 1.015 200 S CB 1.160 64.348 63.200 -0.020 0.000 0.912 200 S HN 0.590 nan 8.310 nan 0.000 0.541 201 E N 1.584 121.764 120.200 -0.033 0.000 2.153 201 E HA -0.146 4.204 4.350 0.000 0.000 0.194 201 E C 1.806 178.385 176.600 -0.036 0.000 0.988 201 E CA 1.492 57.871 56.400 -0.035 0.000 0.811 201 E CB -0.378 29.309 29.700 -0.022 0.000 0.746 201 E HN 0.829 nan 8.360 nan 0.000 0.466 202 E N 0.586 120.773 120.200 -0.023 0.000 2.072 202 E HA -0.139 4.211 4.350 0.000 0.000 0.191 202 E C 1.970 178.551 176.600 -0.032 0.000 0.985 202 E CA 0.412 56.806 56.400 -0.010 0.000 0.801 202 E CB -0.178 29.530 29.700 0.014 0.000 0.750 202 E HN 0.039 nan 8.360 nan 0.000 0.452 203 L N 0.637 121.827 121.223 -0.056 0.000 2.056 203 L HA -0.089 4.251 4.340 0.000 0.000 0.207 203 L C 1.941 178.666 176.870 -0.240 0.000 1.078 203 L CA 1.503 56.266 54.840 -0.129 0.000 0.749 203 L CB -0.326 41.673 42.059 -0.100 0.000 0.901 203 L HN 0.174 nan 8.230 nan 0.000 0.433 204 I N -1.481 118.983 120.570 -0.178 0.000 2.226 204 I HA -0.316 3.854 4.170 0.000 0.000 0.245 204 I C 2.374 178.391 176.117 -0.165 0.000 1.100 204 I CA 1.297 62.480 61.300 -0.195 0.000 1.374 204 I CB -0.425 37.497 38.000 -0.130 0.000 1.057 204 I HN 0.183 nan 8.210 nan 0.000 0.413 205 S N -0.069 115.568 115.700 -0.106 0.000 2.359 205 S HA -0.108 4.362 4.470 0.000 0.000 0.224 205 S C 1.051 175.606 174.600 -0.075 0.000 1.035 205 S CA 0.955 59.113 58.200 -0.069 0.000 1.018 205 S CB -0.258 62.923 63.200 -0.032 0.000 0.876 205 S HN 0.343 nan 8.310 nan 0.000 0.448 209 R N 1.270 121.709 120.500 -0.101 0.000 2.148 209 R HA 0.021 4.361 4.340 0.000 0.000 0.223 209 R C 0.275 176.352 176.300 -0.372 0.000 1.088 209 R CA 1.119 57.063 56.100 -0.259 0.000 0.985 209 R CB 0.239 30.316 30.300 -0.371 0.000 0.880 209 R HN 0.321 nan 8.270 nan 0.000 0.451 210 H N 1.260 120.408 119.070 0.130 0.000 2.439 210 H HA 0.280 4.836 4.556 0.000 0.000 0.239 210 H C -2.340 173.075 175.328 0.145 0.000 1.432 210 H CA -2.476 53.677 56.048 0.175 0.000 1.373 210 H CB 0.952 30.900 29.762 0.310 0.000 1.463 210 H HN 0.226 nan 8.280 nan 0.000 0.530 211 P HA -0.094 nan 4.420 nan 0.000 0.266 211 P C -0.302 176.830 177.300 -0.280 0.000 1.195 211 P CA 0.171 63.074 63.100 -0.328 0.000 0.768 211 P CB 0.878 32.180 31.700 -0.664 0.000 0.838 212 Y N -0.830 119.580 120.300 0.183 0.000 4.929 212 Y HA -0.205 4.345 4.550 -0.000 0.000 0.253 212 Y C 1.391 177.417 175.900 0.210 0.000 0.946 212 Y CA 1.080 59.281 58.100 0.169 0.000 1.905 212 Y CB -2.883 35.639 38.460 0.104 0.000 1.400 212 Y HN 0.457 nan 8.280 nan 0.000 0.531 213 E N -0.297 120.109 120.200 0.344 0.000 2.479 213 E HA 0.094 4.444 4.350 0.000 0.000 0.193 213 E C 0.238 177.040 176.600 0.338 0.000 1.049 213 E CA 0.575 57.122 56.400 0.245 0.000 0.870 213 E CB 0.284 30.065 29.700 0.136 0.000 0.944 213 E HN 0.263 nan 8.360 nan 0.000 0.492 214 T N 1.676 116.554 114.554 0.540 0.000 2.744 214 T HA 0.302 4.652 4.350 0.000 0.000 0.291 214 T C -0.304 174.737 174.700 0.568 0.000 0.957 214 T CA -0.234 62.234 62.100 0.613 0.000 1.002 214 T CB 1.182 70.445 68.868 0.658 0.000 0.919 214 T HN -0.004 nan 8.240 nan 0.000 0.468 215 Q N 1.349 121.443 119.800 0.491 0.000 2.456 215 Q HA 0.730 5.070 4.340 0.000 0.000 0.283 215 Q C -0.849 175.415 176.000 0.440 0.000 1.084 215 Q CA -1.093 54.994 55.803 0.474 0.000 0.801 215 Q CB 2.358 31.277 28.738 0.301 0.000 1.434 215 Q HN 0.733 nan 8.270 nan 0.000 0.419 216 S N -0.159 115.758 115.700 0.362 0.000 2.569 216 S HA 0.613 5.083 4.470 0.000 0.000 0.280 216 S C -1.419 173.229 174.600 0.080 0.000 1.111 216 S CA -0.917 57.344 58.200 0.102 0.000 0.887 216 S CB 1.940 64.967 63.200 -0.289 0.000 1.095 216 S HN 0.457 nan 8.310 nan 0.000 0.476 217 D N 1.357 121.754 120.400 -0.006 0.000 2.391 217 D HA 0.537 5.177 4.640 0.000 0.000 0.245 217 D C -1.036 175.002 176.300 -0.437 0.000 1.069 217 D CA -0.239 53.643 54.000 -0.196 0.000 0.831 217 D CB 2.142 42.747 40.800 -0.324 0.000 1.204 217 D HN 0.495 nan 8.370 nan 0.000 0.503 218 S N 2.058 117.543 115.700 -0.358 0.000 2.498 218 S HA 0.424 4.894 4.470 0.000 0.000 0.324 218 S C -0.583 173.766 174.600 -0.418 0.000 1.071 218 S CA -0.634 57.375 58.200 -0.317 0.000 1.113 218 S CB 0.196 63.366 63.200 -0.049 0.000 0.976 218 S HN 0.185 nan 8.310 nan 0.000 0.462 219 F N 2.877 122.704 119.950 -0.206 0.000 2.404 219 F HA 0.478 5.005 4.527 0.000 0.000 0.354 219 F C -0.258 175.290 175.800 -0.420 0.000 1.122 219 F CA -0.968 56.868 58.000 -0.272 0.000 1.080 219 F CB 0.573 39.441 39.000 -0.220 0.000 1.131 219 F HN 0.438 nan 8.300 nan 0.000 0.471 220 Y N 3.034 123.295 120.300 -0.065 0.000 2.341 220 Y HA 0.608 5.158 4.550 0.000 0.000 0.337 220 Y C -0.678 175.114 175.900 -0.179 0.000 1.014 220 Y CA -1.202 56.923 58.100 0.042 0.000 1.111 220 Y CB 1.146 39.762 38.460 0.259 0.000 1.194 220 Y HN 0.361 nan 8.280 nan 0.000 0.462 221 F N 1.228 121.385 119.950 0.344 0.000 2.546 221 F HA 0.745 5.272 4.527 -0.000 0.000 0.320 221 F C -0.713 175.253 175.800 0.276 0.000 1.076 221 F CA -1.283 56.868 58.000 0.251 0.000 0.928 221 F CB 1.821 40.900 39.000 0.132 0.000 1.189 221 F HN 0.025 nan 8.300 nan 0.000 0.465 222 V N 1.765 121.886 119.914 0.344 0.000 2.524 222 V HA 0.290 4.410 4.120 0.000 0.000 0.297 222 V C -0.607 175.574 176.094 0.144 0.000 1.035 222 V CA -0.957 61.413 62.300 0.117 0.000 0.867 222 V CB 1.398 33.029 31.823 -0.319 0.000 1.004 222 V HN 0.857 nan 8.190 nan 0.000 0.426 223 D N 3.585 124.069 120.400 0.139 0.000 2.800 223 D HA -0.171 4.469 4.640 0.000 0.000 0.232 223 D C 0.657 177.046 176.300 0.149 0.000 1.137 223 D CA 1.405 55.487 54.000 0.136 0.000 0.718 223 D CB -0.554 40.324 40.800 0.130 0.000 1.084 223 D HN 0.965 nan 8.370 nan 0.000 0.432 224 D N -1.532 118.965 120.400 0.160 0.000 3.076 224 D HA -0.231 4.409 4.640 0.000 0.000 0.218 224 D C 0.102 176.537 176.300 0.225 0.000 1.156 224 D CA 1.036 55.096 54.000 0.100 0.000 0.921 224 D CB -0.615 40.207 40.800 0.036 0.000 1.113 224 D HN 0.558 nan 8.370 nan 0.000 0.418 225 R N 0.239 120.952 120.500 0.355 0.000 2.480 225 R HA 0.456 4.796 4.340 0.000 0.000 0.306 225 R C -0.126 176.413 176.300 0.399 0.000 0.958 225 R CA -1.056 55.261 56.100 0.363 0.000 0.861 225 R CB 1.877 32.320 30.300 0.237 0.000 1.171 225 R HN -0.052 nan 8.270 nan 0.000 0.445 226 L N 4.741 126.133 121.223 0.282 0.000 2.534 226 L HA 0.050 4.390 4.340 0.000 0.000 0.271 226 L C -0.158 176.735 176.870 0.039 0.000 1.178 226 L CA 0.408 55.176 54.840 -0.121 0.000 0.907 226 L CB 0.561 42.535 42.059 -0.142 0.000 1.164 226 L HN 0.478 nan 8.230 nan 0.000 0.482 230 N N 3.583 122.567 118.700 0.473 0.000 2.384 230 N HA 0.411 5.151 4.740 0.000 0.000 0.301 230 N C -0.946 174.707 175.510 0.238 0.000 1.133 230 N CA -0.610 52.619 53.050 0.299 0.000 0.853 230 N CB 2.430 41.052 38.487 0.224 0.000 1.241 230 N HN 0.534 nan 8.380 nan 0.000 0.502 231 K N 0.413 120.940 120.400 0.212 0.000 2.400 231 K HA 0.910 5.230 4.320 0.000 0.000 0.246 231 K C -1.181 175.487 176.600 0.114 0.000 0.995 231 K CA -0.920 55.461 56.287 0.157 0.000 0.840 231 K CB 2.330 34.894 32.500 0.107 0.000 1.293 231 K HN 0.631 nan 8.250 nan 0.000 0.445 232 A N 1.255 124.135 122.820 0.100 0.000 2.608 232 A HA 0.532 4.852 4.320 0.000 0.000 0.292 232 A C -2.121 175.459 177.584 -0.007 0.000 1.066 232 A CA -0.849 51.071 52.037 -0.194 0.000 0.676 232 A CB 1.362 20.243 19.000 -0.199 0.000 1.277 232 A HN 0.787 nan 8.150 nan 0.000 0.413 233 D N -1.047 119.225 120.400 -0.213 0.000 2.523 233 D HA 0.726 5.366 4.640 0.000 0.000 0.236 233 D C -1.373 174.783 176.300 -0.240 0.000 1.094 233 D CA -0.390 53.659 54.000 0.081 0.000 0.942 233 D CB 0.754 41.766 40.800 0.354 0.000 1.447 233 D HN 0.378 nan 8.370 nan 0.000 0.479 234 Y N -0.867 119.522 120.300 0.149 0.000 2.512 234 Y HA 0.624 5.174 4.550 -0.000 0.000 0.348 234 Y C 0.016 175.682 175.900 -0.390 0.000 0.990 234 Y CA -1.180 56.825 58.100 -0.159 0.000 1.033 234 Y CB 2.578 40.871 38.460 -0.278 0.000 1.259 234 Y HN 0.484 nan 8.280 nan 0.000 0.461 235 S N 0.956 116.358 115.700 -0.497 0.000 2.503 235 S HA 0.573 5.043 4.470 0.000 0.000 0.301 235 S C -1.339 172.879 174.600 -0.637 0.000 1.087 235 S CA -0.372 57.467 58.200 -0.601 0.000 1.042 235 S CB 0.483 63.336 63.200 -0.578 0.000 1.043 235 S HN 0.579 nan 8.310 nan 0.000 0.489 236 Y N 2.116 122.396 120.300 -0.034 0.000 2.715 236 Y HA 0.340 4.890 4.550 -0.000 0.000 0.255 236 Y C 1.516 177.429 175.900 0.021 0.000 1.139 236 Y CA -0.473 57.654 58.100 0.046 0.000 1.151 236 Y CB 0.458 38.954 38.460 0.060 0.000 1.201 236 Y HN 0.606 nan 8.280 nan 0.000 0.556 237 S N -0.538 115.191 115.700 0.047 0.000 2.575 237 S HA 0.166 4.636 4.470 0.000 0.000 0.215 237 S C 1.927 176.555 174.600 0.047 0.000 0.966 237 S CA 0.611 58.830 58.200 0.033 0.000 0.911 237 S CB 0.016 63.200 63.200 -0.026 0.000 0.780 237 S HN 0.769 nan 8.310 nan 0.000 0.514 238 G N 1.952 110.791 108.800 0.066 0.000 2.187 238 G HA2 -0.334 3.626 3.960 0.000 0.000 0.261 238 G HA3 -0.334 3.626 3.960 0.000 0.000 0.261 238 G C 0.454 175.385 174.900 0.051 0.000 1.000 238 G CA 0.697 45.843 45.100 0.077 0.000 0.718 238 G HN 0.828 nan 8.290 nan 0.000 0.519 239 T N 0.000 114.572 114.554 0.030 0.000 3.816 239 T HA 0.000 4.350 4.350 0.000 0.000 0.228 239 T CA 0.000 62.120 62.100 0.033 0.000 1.349 239 T CB 0.000 68.889 68.868 0.035 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658