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 2fby_1_A DATA FIRST_RESID 36 DATA SEQUENCE HHSVFEDDLP FLEFTGSIVY SYDASDCSFL SEDISMSLSD GDVVGFDMEW DATA SEQUENCE PPLYNRGKLG KVALIQLCVS ESKCYLFHVS SMSVFPQGLK MLLENKAVKK DATA SEQUENCE AGVGIEGDQW KLLRDFDIKL KNFVELTDVA NKKLKCTETW SLNSLVKHLL DATA SEQUENCE GKQLLKDKSI RCSNWSKFPL TEDQKLYAAT DAYAGFIIYR NLEILD 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 36 H HA 0.000 nan 4.556 nan 0.000 0.296 36 H C 0.000 175.390 175.328 0.104 0.000 0.993 36 H CA 0.000 56.065 56.048 0.029 0.000 1.023 36 H CB 0.000 29.749 29.762 -0.021 0.000 1.292 37 H N -1.444 117.899 119.070 0.454 0.000 3.068 37 H HA 0.497 5.054 4.556 0.001 0.000 0.342 37 H C -0.851 174.630 175.328 0.255 0.000 1.284 37 H CA -0.254 55.943 56.048 0.249 0.000 1.181 37 H CB 0.483 30.322 29.762 0.128 0.000 1.898 37 H HN 0.582 nan 8.280 nan 0.000 0.540 38 S N 0.362 116.233 115.700 0.285 0.000 2.608 38 S HA 0.128 4.601 4.470 0.005 0.000 0.261 38 S C 1.057 175.821 174.600 0.274 0.000 1.314 38 S CA -0.180 58.145 58.200 0.208 0.000 0.992 38 S CB 1.055 64.372 63.200 0.194 0.000 0.935 38 S HN 0.536 nan 8.310 nan 0.000 0.564 39 V N 0.707 120.735 119.914 0.191 0.000 2.490 39 V HA -0.107 4.015 4.120 0.005 0.000 0.250 39 V C 1.892 178.100 176.094 0.189 0.000 1.061 39 V CA 2.040 64.441 62.300 0.169 0.000 1.064 39 V CB -1.253 30.640 31.823 0.116 0.000 0.670 39 V HN 0.877 nan 8.190 nan 0.000 0.461 40 F N 1.239 121.240 119.950 0.086 0.000 2.333 40 F HA -0.143 4.386 4.527 0.004 0.000 0.300 40 F C 2.070 177.910 175.800 0.068 0.000 1.083 40 F CA 1.636 59.677 58.000 0.068 0.000 1.395 40 F CB 0.042 39.076 39.000 0.058 0.000 1.056 40 F HN 0.236 nan 8.300 nan 0.000 0.529 41 E N -0.194 120.120 120.200 0.190 0.000 2.479 41 E HA -0.011 4.342 4.350 0.005 0.000 0.193 41 E C -0.081 176.469 176.600 -0.083 0.000 1.049 41 E CA -0.226 56.209 56.400 0.059 0.000 0.870 41 E CB -0.028 29.774 29.700 0.171 0.000 0.944 41 E HN 0.318 nan 8.360 nan 0.000 0.492 42 D N 1.644 122.053 120.400 0.014 0.000 2.400 42 D HA -0.000 4.643 4.640 0.005 0.000 0.238 42 D C -0.148 176.075 176.300 -0.128 0.000 1.157 42 D CA 0.406 54.404 54.000 -0.005 0.000 0.889 42 D CB 0.518 41.355 40.800 0.061 0.000 1.199 42 D HN -0.084 nan 8.370 nan 0.000 0.436 43 D N 1.208 121.529 120.400 -0.132 0.000 2.317 43 D HA 0.159 4.802 4.640 0.005 0.000 0.252 43 D C 0.281 176.460 176.300 -0.202 0.000 1.174 43 D CA -0.086 53.805 54.000 -0.182 0.000 0.866 43 D CB 0.882 41.587 40.800 -0.158 0.000 1.127 43 D HN 0.165 nan 8.370 nan 0.000 0.467 44 L N 3.548 124.612 121.223 -0.265 0.000 2.431 44 L HA 0.368 4.711 4.340 0.005 0.000 0.260 44 L C -2.043 174.607 176.870 -0.366 0.000 1.098 44 L CA -1.881 52.810 54.840 -0.249 0.000 0.800 44 L CB 0.456 42.390 42.059 -0.208 0.000 1.210 44 L HN 0.090 nan 8.230 nan 0.000 0.465 45 P HA 0.082 nan 4.420 nan 0.000 0.272 45 P C -1.000 176.141 177.300 -0.266 0.000 1.223 45 P CA -0.041 62.929 63.100 -0.218 0.000 0.784 45 P CB 0.316 31.969 31.700 -0.077 0.000 0.923 46 F N 1.271 121.208 119.950 -0.021 0.000 2.429 46 F HA 0.203 4.731 4.527 0.002 0.000 0.348 46 F C 0.918 176.708 175.800 -0.017 0.000 1.109 46 F CA -0.482 57.500 58.000 -0.031 0.000 1.232 46 F CB 0.343 39.314 39.000 -0.047 0.000 1.157 46 F HN 0.145 nan 8.300 nan 0.000 0.564 47 L N 3.758 125.091 121.223 0.184 0.000 2.360 47 L HA 0.271 4.613 4.340 0.005 0.000 0.276 47 L C -0.655 176.293 176.870 0.129 0.000 1.121 47 L CA 0.161 55.090 54.840 0.148 0.000 0.845 47 L CB 0.239 42.387 42.059 0.147 0.000 1.143 47 L HN 0.591 nan 8.230 nan 0.000 0.452 48 E N 5.244 125.509 120.200 0.108 0.000 2.283 48 E HA 0.162 4.514 4.350 0.005 0.000 0.258 48 E C -1.444 175.157 176.600 0.001 0.000 0.893 48 E CA -0.536 55.893 56.400 0.048 0.000 0.798 48 E CB 1.442 31.151 29.700 0.014 0.000 1.242 48 E HN 0.542 nan 8.360 nan 0.000 0.414 49 F N 3.042 122.873 119.950 -0.198 0.000 2.543 49 F HA 0.024 4.553 4.527 0.004 0.000 0.375 49 F C 1.228 176.856 175.800 -0.286 0.000 1.075 49 F CA 0.670 58.409 58.000 -0.435 0.000 1.225 49 F CB 0.793 39.534 39.000 -0.431 0.000 1.099 49 F HN 0.396 nan 8.300 nan 0.000 0.561 50 T N 2.001 115.998 114.554 -0.927 0.000 3.132 50 T HA 0.381 4.733 4.350 0.005 0.000 0.274 50 T C 0.781 174.943 174.700 -0.897 0.000 1.011 50 T CA 0.040 61.726 62.100 -0.690 0.000 0.899 50 T CB -0.206 68.432 68.868 -0.384 0.000 1.089 50 T HN 0.657 nan 8.240 nan 0.000 0.543 51 G N 1.198 108.921 108.800 -1.794 0.000 2.509 51 G HA2 0.442 4.405 3.960 0.005 0.000 0.269 51 G HA3 0.442 4.405 3.960 0.005 0.000 0.269 51 G C -0.412 174.138 174.900 -0.583 0.000 1.416 51 G CA -0.614 43.820 45.100 -1.109 0.000 1.052 51 G HN 0.356 nan 8.290 nan 0.000 0.542 52 S N -0.759 114.837 115.700 -0.173 0.000 2.481 52 S HA 0.338 4.811 4.470 0.005 0.000 0.276 52 S C 0.015 174.662 174.600 0.078 0.000 1.247 52 S CA -0.534 57.634 58.200 -0.054 0.000 1.053 52 S CB -0.371 62.784 63.200 -0.076 0.000 0.925 52 S HN 0.277 nan 8.310 nan 0.000 0.491 53 I N 6.009 126.603 120.570 0.041 0.000 2.330 53 I HA 0.263 4.436 4.170 0.005 0.000 0.286 53 I C -0.588 175.494 176.117 -0.059 0.000 1.025 53 I CA -0.772 60.540 61.300 0.020 0.000 1.197 53 I CB 1.586 39.620 38.000 0.056 0.000 1.358 53 I HN 0.317 nan 8.210 nan 0.000 0.467 54 V N 7.259 127.063 119.914 -0.183 0.000 2.389 54 V HA 0.090 4.213 4.120 0.005 0.000 0.264 54 V C -0.429 175.687 176.094 0.036 0.000 1.049 54 V CA -0.476 61.741 62.300 -0.137 0.000 0.932 54 V CB 0.462 32.050 31.823 -0.392 0.000 1.011 54 V HN 0.416 nan 8.190 nan 0.000 0.475 55 Y N 4.608 124.904 120.300 -0.006 0.000 2.341 55 Y HA 0.594 5.147 4.550 0.005 0.000 0.340 55 Y C 0.262 176.249 175.900 0.146 0.000 0.997 55 Y CA -0.506 57.641 58.100 0.079 0.000 1.149 55 Y CB 1.574 40.105 38.460 0.118 0.000 1.171 55 Y HN 0.587 nan 8.280 nan 0.000 0.494 56 S N 6.177 121.845 115.700 -0.053 0.000 2.532 56 S HA 0.454 4.927 4.470 0.005 0.000 0.299 56 S C -0.926 173.584 174.600 -0.150 0.000 1.105 56 S CA -0.495 57.628 58.200 -0.128 0.000 1.018 56 S CB 0.231 63.554 63.200 0.204 0.000 1.021 56 S HN 0.674 nan 8.310 nan 0.000 0.483 57 Y N 1.113 121.310 120.300 -0.171 0.000 2.738 57 Y HA 0.589 5.141 4.550 0.005 0.000 0.249 57 Y C -0.643 175.177 175.900 -0.133 0.000 1.157 57 Y CA -0.993 57.033 58.100 -0.125 0.000 1.189 57 Y CB 0.146 38.550 38.460 -0.093 0.000 1.262 57 Y HN 0.342 nan 8.280 nan 0.000 0.554 58 D N 0.892 121.169 120.400 -0.206 0.000 2.646 58 D HA 0.470 5.113 4.640 0.005 0.000 0.245 58 D C 0.657 176.875 176.300 -0.137 0.000 1.099 58 D CA 0.007 53.921 54.000 -0.144 0.000 0.849 58 D CB 2.515 43.203 40.800 -0.186 0.000 1.448 58 D HN 0.232 nan 8.370 nan 0.000 0.489 59 A N 2.078 124.824 122.820 -0.124 0.000 1.859 59 A HA -0.215 4.108 4.320 0.005 0.000 0.217 59 A C 2.127 179.626 177.584 -0.142 0.000 1.198 59 A CA 2.224 54.167 52.037 -0.157 0.000 0.629 59 A CB -0.439 18.485 19.000 -0.125 0.000 0.830 59 A HN 0.495 nan 8.150 nan 0.000 0.446 60 S N -0.617 115.041 115.700 -0.070 0.000 2.368 60 S HA -0.204 4.269 4.470 0.005 0.000 0.225 60 S C 1.879 176.535 174.600 0.094 0.000 1.030 60 S CA 1.789 59.987 58.200 -0.004 0.000 0.999 60 S CB -0.524 62.734 63.200 0.096 0.000 0.844 60 S HN 0.656 nan 8.310 nan 0.000 0.459 61 D N 0.616 121.045 120.400 0.049 0.000 2.092 61 D HA -0.151 4.492 4.640 0.005 0.000 0.193 61 D C 2.312 178.632 176.300 0.033 0.000 0.994 61 D CA 1.676 55.713 54.000 0.062 0.000 0.828 61 D CB -1.006 39.761 40.800 -0.055 0.000 0.963 61 D HN 0.450 nan 8.370 nan 0.000 0.450 62 C N -0.160 119.082 119.300 -0.097 0.000 2.398 62 C HA -0.151 4.312 4.460 0.005 0.000 0.276 62 C C 2.966 177.742 174.990 -0.356 0.000 1.222 62 C CA 1.805 60.651 59.018 -0.285 0.000 1.746 62 C CB -1.447 26.017 27.740 -0.460 0.000 2.039 62 C HN 0.368 nan 8.230 nan 0.000 0.470 63 S N -0.120 115.401 115.700 -0.297 0.000 2.370 63 S HA -0.112 4.361 4.470 0.005 0.000 0.226 63 S C 1.418 175.836 174.600 -0.304 0.000 1.033 63 S CA 1.828 59.825 58.200 -0.338 0.000 1.011 63 S CB -0.509 62.462 63.200 -0.383 0.000 0.852 63 S HN 0.669 nan 8.310 nan 0.000 0.457 64 F N 0.937 120.821 119.950 -0.110 0.000 2.186 64 F HA 0.028 4.558 4.527 0.004 0.000 0.299 64 F C 1.920 177.692 175.800 -0.047 0.000 1.090 64 F CA 0.419 58.381 58.000 -0.063 0.000 1.307 64 F CB -0.522 38.453 39.000 -0.041 0.000 1.019 64 F HN 0.140 nan 8.300 nan 0.000 0.489 65 L N -0.552 120.750 121.223 0.132 0.000 2.046 65 L HA -0.192 4.151 4.340 0.005 0.000 0.208 65 L C 2.466 179.310 176.870 -0.042 0.000 1.077 65 L CA 1.558 56.473 54.840 0.125 0.000 0.747 65 L CB -1.435 40.787 42.059 0.271 0.000 0.896 65 L HN -0.014 nan 8.230 nan 0.000 0.432 66 S N -0.902 114.706 115.700 -0.153 0.000 2.399 66 S HA -0.164 4.308 4.470 0.005 0.000 0.231 66 S C 1.782 176.319 174.600 -0.105 0.000 1.022 66 S CA 0.990 59.080 58.200 -0.185 0.000 0.983 66 S CB -0.154 62.892 63.200 -0.257 0.000 0.803 66 S HN 0.516 nan 8.310 nan 0.000 0.480 67 E N 0.708 120.870 120.200 -0.064 0.000 2.158 67 E HA -0.106 4.247 4.350 0.005 0.000 0.191 67 E C 1.340 177.954 176.600 0.022 0.000 0.982 67 E CA 0.828 57.218 56.400 -0.017 0.000 0.823 67 E CB -0.082 29.623 29.700 0.009 0.000 0.766 67 E HN 0.405 nan 8.360 nan 0.000 0.468 68 D N 1.059 121.488 120.400 0.047 0.000 2.097 68 D HA -0.141 4.501 4.640 0.005 0.000 0.195 68 D C 2.011 178.336 176.300 0.043 0.000 0.989 68 D CA 0.825 54.868 54.000 0.072 0.000 0.827 68 D CB -0.232 40.645 40.800 0.129 0.000 0.966 68 D HN 0.182 nan 8.370 nan 0.000 0.456 69 I N 0.879 121.432 120.570 -0.029 0.000 2.163 69 I HA -0.283 3.890 4.170 0.005 0.000 0.243 69 I C 2.321 178.437 176.117 -0.001 0.000 1.085 69 I CA 1.007 62.278 61.300 -0.049 0.000 1.347 69 I CB -0.246 37.653 38.000 -0.168 0.000 1.044 69 I HN -0.096 nan 8.210 nan 0.000 0.408 70 S N 0.304 115.998 115.700 -0.010 0.000 2.399 70 S HA -0.136 4.337 4.470 0.005 0.000 0.231 70 S C 1.932 176.543 174.600 0.019 0.000 1.022 70 S CA 1.337 59.539 58.200 0.003 0.000 0.983 70 S CB -0.192 63.003 63.200 -0.009 0.000 0.803 70 S HN 0.376 nan 8.310 nan 0.000 0.480 71 M N 1.036 120.653 119.600 0.028 0.000 2.419 71 M HA -0.014 4.469 4.480 0.005 0.000 0.264 71 M C 2.112 178.438 176.300 0.043 0.000 1.082 71 M CA 0.962 56.284 55.300 0.036 0.000 1.119 71 M CB -0.338 32.288 32.600 0.043 0.000 1.398 71 M HN 0.386 nan 8.290 nan 0.000 0.453 72 S N -0.286 115.445 115.700 0.051 0.000 2.528 72 S HA 0.232 4.704 4.470 0.005 0.000 0.219 72 S C 0.672 175.308 174.600 0.060 0.000 0.985 72 S CA -0.233 58.003 58.200 0.061 0.000 0.914 72 S CB -0.169 63.078 63.200 0.079 0.000 0.776 72 S HN 0.295 nan 8.310 nan 0.000 0.526 73 L N 0.906 122.160 121.223 0.051 0.000 2.331 73 L HA 0.650 4.993 4.340 0.005 0.000 0.268 73 L C -0.119 176.776 176.870 0.040 0.000 1.015 73 L CA -0.792 54.079 54.840 0.052 0.000 0.807 73 L CB 1.860 43.949 42.059 0.050 0.000 1.293 73 L HN 0.035 nan 8.230 nan 0.000 0.451 74 S N -1.082 114.643 115.700 0.040 0.000 2.599 74 S HA 0.314 4.787 4.470 0.005 0.000 0.294 74 S C -1.332 173.282 174.600 0.024 0.000 1.094 74 S CA -0.822 57.396 58.200 0.030 0.000 0.931 74 S CB 1.777 64.997 63.200 0.033 0.000 1.093 74 S HN 0.473 nan 8.310 nan 0.000 0.488 75 D N 1.092 121.501 120.400 0.016 0.000 2.571 75 D HA 0.368 5.010 4.640 0.005 0.000 0.231 75 D C 1.321 177.627 176.300 0.009 0.000 1.133 75 D CA 2.088 56.093 54.000 0.008 0.000 0.862 75 D CB 0.251 41.054 40.800 0.005 0.000 1.179 75 D HN 0.872 nan 8.370 nan 0.000 0.474 76 G N 2.274 111.073 108.800 -0.001 0.000 2.268 76 G HA2 -0.264 3.698 3.960 0.005 0.000 0.240 76 G HA3 -0.264 3.698 3.960 0.005 0.000 0.240 76 G C 0.189 175.085 174.900 -0.007 0.000 1.010 76 G CA 0.028 45.126 45.100 -0.004 0.000 0.618 76 G HN 0.555 nan 8.290 nan 0.000 0.516 77 D N 0.439 120.845 120.400 0.011 0.000 2.419 77 D HA 0.430 5.073 4.640 0.005 0.000 0.236 77 D C 0.602 176.888 176.300 -0.023 0.000 1.165 77 D CA 0.443 54.458 54.000 0.025 0.000 0.882 77 D CB 1.462 42.298 40.800 0.061 0.000 1.201 77 D HN 0.356 nan 8.370 nan 0.000 0.443 78 V N 1.585 121.472 119.914 -0.044 0.000 2.555 78 V HA 0.462 4.585 4.120 0.005 0.000 0.302 78 V C 0.169 176.300 176.094 0.062 0.000 1.038 78 V CA -0.900 61.307 62.300 -0.156 0.000 0.887 78 V CB 1.731 33.175 31.823 -0.631 0.000 0.991 78 V HN 0.414 nan 8.190 nan 0.000 0.434 79 V N 1.232 121.197 119.914 0.086 0.000 2.815 79 V HA 0.992 5.115 4.120 0.005 0.000 0.314 79 V C 0.461 176.682 176.094 0.212 0.000 1.064 79 V CA -0.490 61.945 62.300 0.226 0.000 0.952 79 V CB 1.640 33.558 31.823 0.158 0.000 1.020 79 V HN 0.949 nan 8.190 nan 0.000 0.439 80 G N 2.014 110.979 108.800 0.276 0.000 2.390 80 G HA2 0.542 4.504 3.960 0.005 0.000 0.270 80 G HA3 0.542 4.504 3.960 0.005 0.000 0.270 80 G C -1.275 173.741 174.900 0.193 0.000 1.211 80 G CA -0.243 44.982 45.100 0.208 0.000 0.842 80 G HN 0.970 nan 8.290 nan 0.000 0.519 81 F N 1.544 121.510 119.950 0.027 0.000 2.563 81 F HA 0.679 5.208 4.527 0.005 0.000 0.316 81 F C -0.792 175.004 175.800 -0.006 0.000 1.076 81 F CA -0.788 57.221 58.000 0.015 0.000 0.921 81 F CB 2.661 41.676 39.000 0.025 0.000 1.209 81 F HN 0.492 nan 8.300 nan 0.000 0.462 82 D N 3.759 123.597 120.400 -0.936 0.000 2.742 82 D HA 0.497 5.140 4.640 0.005 0.000 0.262 82 D C -1.497 174.312 176.300 -0.819 0.000 1.240 82 D CA -0.290 53.329 54.000 -0.635 0.000 0.752 82 D CB 1.983 42.597 40.800 -0.309 0.000 1.290 82 D HN 0.697 nan 8.370 nan 0.000 0.420 83 M N -0.666 118.668 119.600 -0.444 0.000 2.644 83 M HA 0.729 5.212 4.480 0.005 0.000 0.273 83 M C -1.400 174.685 176.300 -0.359 0.000 1.253 83 M CA -0.806 54.319 55.300 -0.292 0.000 0.852 83 M CB 2.998 35.590 32.600 -0.013 0.000 1.708 83 M HN 0.007 nan 8.290 nan 0.000 0.471 84 E N 0.976 120.946 120.200 -0.384 0.000 2.369 84 E HA 0.703 5.056 4.350 0.005 0.000 0.270 84 E C -1.952 174.528 176.600 -0.201 0.000 0.909 84 E CA -0.196 55.725 56.400 -0.798 0.000 0.775 84 E CB 2.581 31.290 29.700 -1.652 0.000 1.270 84 E HN 0.835 nan 8.360 nan 0.000 0.445 85 W N 0.019 121.248 121.300 -0.119 0.000 3.167 85 W HA 0.608 5.271 4.660 0.005 0.000 0.324 85 W C -2.865 173.797 176.519 0.239 0.000 1.230 85 W CA -2.130 55.274 57.345 0.099 0.000 1.184 85 W CB -0.197 29.290 29.460 0.045 0.000 1.414 85 W HN 0.164 nan 8.180 nan 0.000 0.551 86 P HA 0.073 nan 4.420 nan 0.000 0.270 86 P C -1.714 175.756 177.300 0.284 0.000 1.223 86 P CA -0.595 62.700 63.100 0.326 0.000 0.785 86 P CB 1.279 33.123 31.700 0.240 0.000 0.923 87 P HA -0.012 nan 4.420 nan 0.000 0.218 87 P C 0.789 178.109 177.300 0.033 0.000 1.152 87 P CA 0.892 64.057 63.100 0.108 0.000 0.826 87 P CB 0.291 32.042 31.700 0.086 0.000 0.790 88 L N 0.041 121.307 121.223 0.071 0.000 2.490 88 L HA 0.042 4.385 4.340 0.005 0.000 0.274 88 L C 0.778 177.675 176.870 0.045 0.000 1.201 88 L CA -0.293 54.606 54.840 0.097 0.000 0.869 88 L CB -0.299 41.823 42.059 0.104 0.000 1.123 88 L HN -0.060 nan 8.230 nan 0.000 0.484 89 Y N 1.976 122.325 120.300 0.081 0.000 2.301 89 Y HA 0.154 4.706 4.550 0.004 0.000 0.328 89 Y C 0.498 176.422 175.900 0.039 0.000 1.242 89 Y CA -0.081 58.053 58.100 0.057 0.000 1.323 89 Y CB 0.798 39.284 38.460 0.043 0.000 1.266 89 Y HN 0.520 nan 8.280 nan 0.000 0.527 90 N N 1.122 119.926 118.700 0.173 0.000 2.461 90 N HA 0.291 5.034 4.740 0.005 0.000 0.284 90 N C -1.218 174.339 175.510 0.078 0.000 1.049 90 N CA -0.780 52.328 53.050 0.096 0.000 0.889 90 N CB 0.675 39.191 38.487 0.048 0.000 1.365 90 N HN 0.567 nan 8.380 nan 0.000 0.499 91 R N 3.084 123.621 120.500 0.061 0.000 3.301 91 R HA -0.213 4.130 4.340 0.005 0.000 0.249 91 R C 0.740 177.062 176.300 0.036 0.000 0.964 91 R CA 0.914 57.035 56.100 0.036 0.000 0.653 91 R CB -1.991 28.319 30.300 0.017 0.000 1.043 91 R HN 1.039 nan 8.270 nan 0.000 0.454 92 G N -0.643 108.191 108.800 0.056 0.000 2.176 92 G HA2 -0.374 3.589 3.960 0.005 0.000 0.253 92 G HA3 -0.374 3.589 3.960 0.005 0.000 0.253 92 G C 0.048 175.006 174.900 0.096 0.000 0.979 92 G CA 0.814 45.940 45.100 0.042 0.000 0.641 92 G HN 0.596 nan 8.290 nan 0.000 0.530 93 K N -0.342 120.147 120.400 0.148 0.000 2.409 93 K HA 0.800 5.123 4.320 0.005 0.000 0.252 93 K C 0.155 176.841 176.600 0.143 0.000 1.036 93 K CA -1.264 55.105 56.287 0.137 0.000 0.871 93 K CB 1.534 34.040 32.500 0.010 0.000 1.374 93 K HN 0.130 nan 8.250 nan 0.000 0.459 94 L N 1.230 122.412 121.223 -0.069 0.000 2.483 94 L HA 0.115 4.458 4.340 0.005 0.000 0.275 94 L C 1.139 177.842 176.870 -0.277 0.000 1.220 94 L CA 0.151 54.771 54.840 -0.368 0.000 0.833 94 L CB 0.157 41.844 42.059 -0.620 0.000 1.102 94 L HN 0.921 nan 8.230 nan 0.000 0.490 95 G N 1.376 110.054 108.800 -0.203 0.000 2.484 95 G HA2 -0.007 3.956 3.960 0.005 0.000 0.235 95 G HA3 -0.007 3.956 3.960 0.005 0.000 0.235 95 G C -0.158 174.733 174.900 -0.015 0.000 1.282 95 G CA -0.408 44.685 45.100 -0.011 0.000 0.857 95 G HN 0.672 nan 8.290 nan 0.000 0.571 96 K N 1.011 121.424 120.400 0.022 0.000 2.436 96 K HA 0.135 4.458 4.320 0.005 0.000 0.275 96 K C 0.497 177.200 176.600 0.172 0.000 0.999 96 K CA -0.592 55.692 56.287 -0.005 0.000 0.980 96 K CB 0.435 32.910 32.500 -0.042 0.000 0.919 96 K HN 0.170 nan 8.250 nan 0.000 0.484 97 V N 3.969 123.999 119.914 0.194 0.000 2.644 97 V HA -0.099 4.024 4.120 0.005 0.000 0.305 97 V C 1.022 177.429 176.094 0.521 0.000 1.053 97 V CA 1.195 63.765 62.300 0.450 0.000 1.186 97 V CB 0.711 32.884 31.823 0.584 0.000 0.895 97 V HN 1.012 nan 8.190 nan 0.000 0.490 98 A N 5.010 128.104 122.820 0.456 0.000 2.211 98 A HA 0.555 4.877 4.320 0.005 0.000 0.208 98 A C 0.086 177.939 177.584 0.449 0.000 1.250 98 A CA 0.159 52.469 52.037 0.455 0.000 0.935 98 A CB 0.404 19.686 19.000 0.470 0.000 0.982 98 A HN 0.622 nan 8.150 nan 0.000 0.490 99 L N -0.162 121.239 121.223 0.296 0.000 2.445 99 L HA 0.706 5.049 4.340 0.005 0.000 0.262 99 L C -1.674 175.234 176.870 0.064 0.000 0.974 99 L CA -0.411 54.535 54.840 0.178 0.000 0.822 99 L CB 1.953 44.030 42.059 0.030 0.000 1.339 99 L HN 0.170 nan 8.230 nan 0.000 0.409 100 I N 3.565 124.177 120.570 0.070 0.000 2.466 100 I HA 0.440 4.612 4.170 0.005 0.000 0.289 100 I C -1.047 175.007 176.117 -0.105 0.000 1.026 100 I CA -0.583 60.709 61.300 -0.014 0.000 1.078 100 I CB 2.069 40.178 38.000 0.183 0.000 1.249 100 I HN 0.603 nan 8.210 nan 0.000 0.429 101 Q N 6.606 126.222 119.800 -0.307 0.000 2.337 101 Q HA 0.734 5.077 4.340 0.005 0.000 0.266 101 Q C -1.311 174.543 176.000 -0.243 0.000 1.023 101 Q CA -0.345 55.283 55.803 -0.291 0.000 0.829 101 Q CB 2.840 31.399 28.738 -0.297 0.000 1.306 101 Q HN 0.501 nan 8.270 nan 0.000 0.449 102 L N 1.369 122.503 121.223 -0.147 0.000 2.404 102 L HA 0.513 4.856 4.340 0.005 0.000 0.272 102 L C -1.164 175.703 176.870 -0.004 0.000 0.980 102 L CA -0.935 53.904 54.840 -0.002 0.000 0.836 102 L CB 1.744 43.865 42.059 0.103 0.000 1.238 102 L HN 0.688 nan 8.230 nan 0.000 0.408 103 C N 4.453 123.735 119.300 -0.029 0.000 2.239 103 C HA 0.438 4.901 4.460 0.005 0.000 0.325 103 C C 1.501 176.416 174.990 -0.125 0.000 1.231 103 C CA -0.408 58.530 59.018 -0.134 0.000 1.652 103 C CB 0.279 27.920 27.740 -0.165 0.000 2.284 103 C HN 0.712 nan 8.230 nan 0.000 0.499 104 V N 3.932 123.772 119.914 -0.122 0.000 3.660 104 V HA 0.385 4.507 4.120 0.005 0.000 0.276 104 V C 0.517 176.433 176.094 -0.296 0.000 1.317 104 V CA 0.952 63.203 62.300 -0.081 0.000 1.097 104 V CB -0.973 30.906 31.823 0.094 0.000 0.863 104 V HN 1.005 nan 8.190 nan 0.000 0.438 105 S N -0.492 114.810 115.700 -0.663 0.000 2.636 105 S HA 0.299 4.771 4.470 0.005 0.000 0.266 105 S C 0.480 174.704 174.600 -0.626 0.000 1.147 105 S CA -0.007 57.797 58.200 -0.661 0.000 0.815 105 S CB 1.176 64.302 63.200 -0.124 0.000 1.119 105 S HN 0.503 nan 8.310 nan 0.000 0.470 106 E N 0.486 120.602 120.200 -0.139 0.000 2.338 106 E HA -0.052 4.301 4.350 0.005 0.000 0.197 106 E C 1.130 177.899 176.600 0.281 0.000 1.007 106 E CA 1.380 57.943 56.400 0.272 0.000 0.849 106 E CB -0.269 29.658 29.700 0.378 0.000 0.774 106 E HN 0.685 nan 8.360 nan 0.000 0.506 107 S N -0.361 115.421 115.700 0.137 0.000 2.629 107 S HA 0.219 4.692 4.470 0.005 0.000 0.236 107 S C 0.109 174.807 174.600 0.163 0.000 1.010 107 S CA -0.666 57.591 58.200 0.094 0.000 0.981 107 S CB 0.265 63.471 63.200 0.010 0.000 0.919 107 S HN 0.148 nan 8.310 nan 0.000 0.514 108 K N 0.202 120.718 120.400 0.193 0.000 2.565 108 K HA 0.555 4.878 4.320 0.005 0.000 0.251 108 K C -2.139 174.395 176.600 -0.111 0.000 0.956 108 K CA -0.548 55.781 56.287 0.069 0.000 0.809 108 K CB 1.975 34.446 32.500 -0.049 0.000 1.267 108 K HN 0.232 nan 8.250 nan 0.000 0.438 109 C N 4.879 124.040 119.300 -0.233 0.000 2.547 109 C HA 0.637 5.100 4.460 0.005 0.000 0.313 109 C C -1.488 173.286 174.990 -0.361 0.000 1.191 109 C CA -0.505 58.305 59.018 -0.345 0.000 1.474 109 C CB 0.338 27.688 27.740 -0.650 0.000 2.081 109 C HN 0.846 nan 8.230 nan 0.000 0.476 110 Y N 4.724 124.832 120.300 -0.321 0.000 2.360 110 Y HA 0.654 5.206 4.550 0.005 0.000 0.337 110 Y C 0.221 175.740 175.900 -0.635 0.000 1.039 110 Y CA -0.709 57.086 58.100 -0.510 0.000 1.109 110 Y CB 1.063 39.050 38.460 -0.788 0.000 1.201 110 Y HN 0.448 nan 8.280 nan 0.000 0.458 111 L N 4.947 125.957 121.223 -0.356 0.000 2.316 111 L HA 0.434 4.777 4.340 0.005 0.000 0.280 111 L C -1.256 175.556 176.870 -0.097 0.000 1.006 111 L CA -0.361 54.371 54.840 -0.179 0.000 0.836 111 L CB 0.758 42.863 42.059 0.076 0.000 1.221 111 L HN 0.606 nan 8.230 nan 0.000 0.418 112 F N 2.083 122.104 119.950 0.118 0.000 2.313 112 F HA 0.204 4.734 4.527 0.005 0.000 0.369 112 F C 0.833 176.710 175.800 0.130 0.000 1.109 112 F CA -0.761 57.278 58.000 0.066 0.000 1.132 112 F CB 0.572 39.551 39.000 -0.035 0.000 1.291 112 F HN 0.480 nan 8.300 nan 0.000 0.496 113 H N 4.331 123.553 119.070 0.254 0.000 3.195 113 H HA 0.083 4.642 4.556 0.005 0.000 0.241 113 H C 1.318 176.736 175.328 0.150 0.000 1.823 113 H CA -0.614 55.591 56.048 0.263 0.000 1.466 113 H CB 0.014 29.999 29.762 0.372 0.000 1.819 113 H HN 0.556 nan 8.280 nan 0.000 0.575 114 V N 0.945 120.982 119.914 0.206 0.000 2.568 114 V HA -0.219 3.904 4.120 0.005 0.000 0.253 114 V C 2.083 178.220 176.094 0.073 0.000 1.072 114 V CA 1.746 64.034 62.300 -0.019 0.000 1.084 114 V CB -0.888 30.790 31.823 -0.243 0.000 0.676 114 V HN 0.603 nan 8.190 nan 0.000 0.469 115 S N 0.264 116.066 115.700 0.170 0.000 2.442 115 S HA -0.101 4.372 4.470 0.005 0.000 0.236 115 S C 1.818 176.392 174.600 -0.044 0.000 1.007 115 S CA 1.430 59.705 58.200 0.125 0.000 0.965 115 S CB -0.568 62.745 63.200 0.189 0.000 0.773 115 S HN 0.613 nan 8.310 nan 0.000 0.504 116 S N 0.909 116.498 115.700 -0.184 0.000 2.575 116 S HA 0.396 4.869 4.470 0.005 0.000 0.215 116 S C 0.407 174.921 174.600 -0.143 0.000 0.966 116 S CA -0.094 57.960 58.200 -0.242 0.000 0.911 116 S CB -0.216 62.747 63.200 -0.396 0.000 0.780 116 S HN 0.512 nan 8.310 nan 0.000 0.514 117 M N 1.320 120.871 119.600 -0.082 0.000 2.233 117 M HA 0.196 4.679 4.480 0.005 0.000 0.355 117 M C 1.462 177.738 176.300 -0.040 0.000 1.191 117 M CA -0.403 54.851 55.300 -0.077 0.000 1.101 117 M CB 1.427 33.950 32.600 -0.129 0.000 1.592 117 M HN 0.175 nan 8.290 nan 0.000 0.461 118 S N 1.895 117.573 115.700 -0.037 0.000 2.399 118 S HA -0.003 4.470 4.470 0.005 0.000 0.231 118 S C 0.632 175.244 174.600 0.019 0.000 1.022 118 S CA 0.771 58.965 58.200 -0.009 0.000 0.983 118 S CB -0.688 62.503 63.200 -0.015 0.000 0.803 118 S HN 0.699 nan 8.310 nan 0.000 0.480 119 V N -3.051 116.867 119.914 0.006 0.000 3.114 119 V HA 0.728 4.851 4.120 0.005 0.000 0.308 119 V C -0.628 175.477 176.094 0.020 0.000 1.168 119 V CA -1.650 60.678 62.300 0.047 0.000 1.015 119 V CB 1.146 32.989 31.823 0.033 0.000 1.050 119 V HN 0.184 nan 8.190 nan 0.000 0.433 120 F N 5.423 125.348 119.950 -0.042 0.000 2.504 120 F HA 0.546 5.075 4.527 0.004 0.000 0.369 120 F C -1.633 174.079 175.800 -0.147 0.000 1.082 120 F CA -1.834 56.077 58.000 -0.148 0.000 1.216 120 F CB 0.832 39.714 39.000 -0.196 0.000 1.108 120 F HN 0.513 nan 8.300 nan 0.000 0.554 121 P HA -0.090 nan 4.420 nan 0.000 0.261 121 P C -0.131 177.133 177.300 -0.060 0.000 1.203 121 P CA 0.148 63.084 63.100 -0.273 0.000 0.767 121 P CB 1.191 32.602 31.700 -0.481 0.000 0.785 122 Q N 4.557 124.327 119.800 -0.050 0.000 2.135 122 Q HA -0.131 4.212 4.340 0.005 0.000 0.204 122 Q C 2.238 178.193 176.000 -0.075 0.000 0.981 122 Q CA 2.569 58.354 55.803 -0.029 0.000 0.856 122 Q CB -1.135 27.563 28.738 -0.066 0.000 0.902 122 Q HN 0.631 nan 8.270 nan 0.000 0.425 123 G N 0.294 108.995 108.800 -0.164 0.000 2.422 123 G HA2 -0.217 3.746 3.960 0.005 0.000 0.218 123 G HA3 -0.217 3.746 3.960 0.005 0.000 0.218 123 G C 1.292 176.096 174.900 -0.159 0.000 1.146 123 G CA 0.869 45.856 45.100 -0.188 0.000 0.769 123 G HN 0.419 nan 8.290 nan 0.000 0.547 124 L N 0.704 121.813 121.223 -0.190 0.000 2.109 124 L HA 0.207 4.550 4.340 0.005 0.000 0.207 124 L C 2.603 179.527 176.870 0.090 0.000 1.086 124 L CA 2.143 56.899 54.840 -0.141 0.000 0.760 124 L CB -0.490 41.367 42.059 -0.336 0.000 0.910 124 L HN 0.263 nan 8.230 nan 0.000 0.437 125 K N -0.647 119.864 120.400 0.184 0.000 2.026 125 K HA -0.197 4.126 4.320 0.005 0.000 0.208 125 K C 1.974 178.583 176.600 0.016 0.000 1.048 125 K CA 2.044 58.391 56.287 0.100 0.000 0.929 125 K CB -0.196 32.325 32.500 0.035 0.000 0.713 125 K HN 0.356 nan 8.250 nan 0.000 0.439 126 M N 0.510 120.107 119.600 -0.006 0.000 2.175 126 M HA -0.124 4.358 4.480 0.005 0.000 0.264 126 M C 2.207 178.498 176.300 -0.015 0.000 1.063 126 M CA 0.823 56.110 55.300 -0.022 0.000 1.119 126 M CB -0.265 32.312 32.600 -0.039 0.000 1.377 126 M HN 0.208 nan 8.290 nan 0.000 0.415 127 L N 1.031 122.246 121.223 -0.015 0.000 2.027 127 L HA -0.111 4.232 4.340 0.005 0.000 0.206 127 L C 2.041 178.924 176.870 0.022 0.000 1.074 127 L CA 1.822 56.661 54.840 -0.003 0.000 0.745 127 L CB -0.649 41.404 42.059 -0.010 0.000 0.898 127 L HN 0.239 nan 8.230 nan 0.000 0.433 128 L N -0.808 120.441 121.223 0.043 0.000 2.141 128 L HA -0.145 4.198 4.340 0.005 0.000 0.209 128 L C 2.035 178.907 176.870 0.002 0.000 1.094 128 L CA 1.131 55.994 54.840 0.039 0.000 0.763 128 L CB -0.478 41.627 42.059 0.076 0.000 0.908 128 L HN 0.352 nan 8.230 nan 0.000 0.437 129 E N -0.358 119.840 120.200 -0.002 0.000 2.479 129 E HA -0.008 4.344 4.350 0.005 0.000 0.193 129 E C 0.308 176.905 176.600 -0.006 0.000 1.049 129 E CA -0.203 56.193 56.400 -0.007 0.000 0.870 129 E CB 0.029 29.719 29.700 -0.016 0.000 0.944 129 E HN 0.407 nan 8.360 nan 0.000 0.492 130 N N 1.611 120.307 118.700 -0.006 0.000 2.406 130 N HA 0.029 4.772 4.740 0.005 0.000 0.251 130 N C 0.692 176.195 175.510 -0.012 0.000 1.069 130 N CA -0.170 52.874 53.050 -0.009 0.000 0.947 130 N CB 0.501 38.983 38.487 -0.009 0.000 1.111 130 N HN -0.078 nan 8.380 nan 0.000 0.497 131 K N 2.381 122.771 120.400 -0.016 0.000 2.360 131 K HA -0.125 4.198 4.320 0.005 0.000 0.201 131 K C 1.673 178.257 176.600 -0.026 0.000 1.046 131 K CA 0.861 57.133 56.287 -0.025 0.000 0.945 131 K CB 0.061 32.545 32.500 -0.027 0.000 0.750 131 K HN 0.573 nan 8.250 nan 0.000 0.464 132 A N 1.147 123.957 122.820 -0.017 0.000 2.019 132 A HA -0.039 4.284 4.320 0.005 0.000 0.219 132 A C 0.988 178.564 177.584 -0.014 0.000 1.164 132 A CA 0.786 52.815 52.037 -0.014 0.000 0.644 132 A CB 0.118 19.114 19.000 -0.007 0.000 0.805 132 A HN 0.041 nan 8.150 nan 0.000 0.449 133 V N 0.581 120.487 119.914 -0.014 0.000 2.417 133 V HA 0.274 4.396 4.120 0.005 0.000 0.291 133 V C 0.019 176.094 176.094 -0.032 0.000 1.024 133 V CA -0.840 61.452 62.300 -0.013 0.000 0.861 133 V CB 1.528 33.355 31.823 0.006 0.000 0.985 133 V HN 0.415 nan 8.190 nan 0.000 0.436 134 K N 3.647 124.009 120.400 -0.063 0.000 2.205 134 K HA 0.508 4.831 4.320 0.005 0.000 0.279 134 K C -0.748 175.796 176.600 -0.094 0.000 1.027 134 K CA -0.676 55.547 56.287 -0.108 0.000 0.932 134 K CB 0.728 33.112 32.500 -0.193 0.000 1.032 134 K HN 0.502 nan 8.250 nan 0.000 0.466 135 K N 2.190 122.551 120.400 -0.065 0.000 2.339 135 K HA 0.396 4.719 4.320 0.005 0.000 0.264 135 K C -1.077 175.519 176.600 -0.007 0.000 0.986 135 K CA -0.417 55.861 56.287 -0.016 0.000 0.866 135 K CB 2.072 34.520 32.500 -0.086 0.000 1.103 135 K HN 0.593 nan 8.250 nan 0.000 0.441 136 A N 1.948 124.773 122.820 0.008 0.000 2.312 136 A HA 0.917 5.240 4.320 0.005 0.000 0.326 136 A C 0.019 177.678 177.584 0.125 0.000 1.172 136 A CA -0.099 51.958 52.037 0.032 0.000 0.821 136 A CB 1.065 20.046 19.000 -0.032 0.000 1.166 136 A HN 0.719 nan 8.150 nan 0.000 0.493 137 G N -0.877 107.995 108.800 0.120 0.000 2.441 137 G HA2 0.515 4.478 3.960 0.005 0.000 0.294 137 G HA3 0.515 4.478 3.960 0.005 0.000 0.294 137 G C -1.869 173.087 174.900 0.093 0.000 1.393 137 G CA -0.336 44.839 45.100 0.125 0.000 0.796 137 G HN 1.082 nan 8.290 nan 0.000 0.494 138 V N 0.697 120.660 119.914 0.081 0.000 2.417 138 V HA 0.658 4.781 4.120 0.005 0.000 0.291 138 V C 1.198 177.326 176.094 0.057 0.000 1.024 138 V CA 0.977 63.320 62.300 0.071 0.000 0.861 138 V CB 0.814 32.682 31.823 0.075 0.000 0.985 138 V HN 2.476 nan 8.190 nan 0.000 0.436 139 G N 4.124 112.944 108.800 0.033 0.000 2.147 139 G HA2 -0.264 3.698 3.960 0.005 0.000 0.244 139 G HA3 -0.264 3.698 3.960 0.005 0.000 0.244 139 G C 0.735 175.577 174.900 -0.097 0.000 1.005 139 G CA 0.548 45.635 45.100 -0.022 0.000 0.713 139 G HN 0.767 nan 8.290 nan 0.000 0.515 140 I N -0.137 120.383 120.570 -0.083 0.000 2.493 140 I HA -0.031 4.142 4.170 0.005 0.000 0.254 140 I C 2.374 178.172 176.117 -0.531 0.000 1.160 140 I CA 2.087 63.272 61.300 -0.191 0.000 1.445 140 I CB 0.010 37.957 38.000 -0.087 0.000 1.086 140 I HN 0.498 nan 8.210 nan 0.000 0.433 141 E N 0.447 120.348 120.200 -0.499 0.000 2.110 141 E HA -0.208 4.145 4.350 0.005 0.000 0.193 141 E C 2.126 177.967 176.600 -1.266 0.000 0.988 141 E CA 1.288 57.242 56.400 -0.742 0.000 0.804 141 E CB -0.291 29.210 29.700 -0.332 0.000 0.745 141 E HN 0.594 nan 8.360 nan 0.000 0.458 142 G N 0.438 108.579 108.800 -1.097 0.000 2.448 142 G HA2 -0.217 3.746 3.960 0.005 0.000 0.218 142 G HA3 -0.217 3.746 3.960 0.005 0.000 0.218 142 G C 1.154 175.715 174.900 -0.566 0.000 1.135 142 G CA 0.798 45.178 45.100 -1.200 0.000 0.784 142 G HN 0.234 nan 8.290 nan 0.000 0.543 143 D N 0.006 120.178 120.400 -0.380 0.000 2.149 143 D HA -0.098 4.545 4.640 0.005 0.000 0.201 143 D C 2.326 178.509 176.300 -0.195 0.000 0.972 143 D CA 0.797 54.725 54.000 -0.119 0.000 0.835 143 D CB -0.262 40.592 40.800 0.090 0.000 0.966 143 D HN 0.437 nan 8.370 nan 0.000 0.476 144 Q N -0.070 119.454 119.800 -0.459 0.000 2.030 144 Q HA -0.182 4.160 4.340 0.005 0.000 0.204 144 Q C 2.023 177.977 176.000 -0.076 0.000 0.986 144 Q CA 1.418 56.989 55.803 -0.387 0.000 0.843 144 Q CB -0.095 28.247 28.738 -0.660 0.000 0.904 144 Q HN 0.272 nan 8.270 nan 0.000 0.420 145 W N 1.011 122.232 121.300 -0.131 0.000 2.333 145 W HA -0.144 4.518 4.660 0.004 0.000 0.316 145 W C 2.307 178.774 176.519 -0.088 0.000 1.215 145 W CA 1.176 58.467 57.345 -0.089 0.000 1.278 145 W CB -1.046 28.369 29.460 -0.077 0.000 1.154 145 W HN 0.267 nan 8.180 nan 0.000 0.486 146 K N -0.072 120.410 120.400 0.137 0.000 2.097 146 K HA -0.174 4.149 4.320 0.005 0.000 0.205 146 K C 2.101 178.717 176.600 0.027 0.000 1.050 146 K CA 1.055 57.352 56.287 0.016 0.000 0.938 146 K CB -0.448 31.988 32.500 -0.107 0.000 0.718 146 K HN -0.084 nan 8.250 nan 0.000 0.442 147 L N 1.014 122.284 121.223 0.079 0.000 2.046 147 L HA -0.119 4.224 4.340 0.005 0.000 0.208 147 L C 2.052 178.973 176.870 0.086 0.000 1.077 147 L CA 1.264 56.193 54.840 0.149 0.000 0.747 147 L CB -0.595 41.539 42.059 0.125 0.000 0.896 147 L HN 0.252 nan 8.230 nan 0.000 0.432 148 L N -0.985 120.266 121.223 0.047 0.000 2.027 148 L HA -0.139 4.203 4.340 0.005 0.000 0.206 148 L C 2.665 179.530 176.870 -0.008 0.000 1.074 148 L CA 1.568 56.422 54.840 0.024 0.000 0.745 148 L CB -0.616 41.470 42.059 0.045 0.000 0.898 148 L HN 0.151 nan 8.230 nan 0.000 0.433 149 R N -0.035 120.456 120.500 -0.016 0.000 2.081 149 R HA -0.123 4.219 4.340 0.005 0.000 0.235 149 R C 1.911 178.133 176.300 -0.131 0.000 1.131 149 R CA 1.632 57.696 56.100 -0.060 0.000 0.960 149 R CB -0.946 29.320 30.300 -0.057 0.000 0.856 149 R HN 0.457 nan 8.270 nan 0.000 0.436 150 D N -0.813 119.466 120.400 -0.202 0.000 2.162 150 D HA -0.053 4.590 4.640 0.005 0.000 0.203 150 D C 1.064 176.957 176.300 -0.679 0.000 0.967 150 D CA 1.122 54.831 54.000 -0.486 0.000 0.840 150 D CB 0.042 40.449 40.800 -0.655 0.000 0.972 150 D HN 0.220 nan 8.370 nan 0.000 0.482 151 F N -0.777 119.137 119.950 -0.060 0.000 2.798 151 F HA 0.151 4.681 4.527 0.004 0.000 0.328 151 F C 0.073 175.766 175.800 -0.178 0.000 1.098 151 F CA -0.529 57.388 58.000 -0.138 0.000 1.172 151 F CB 0.668 39.464 39.000 -0.340 0.000 1.072 151 F HN -0.294 nan 8.300 nan 0.000 0.555 152 D N 1.960 122.364 120.400 0.006 0.000 2.800 152 D HA -0.217 4.425 4.640 0.005 0.000 0.232 152 D C -0.470 175.799 176.300 -0.051 0.000 1.137 152 D CA 0.553 54.541 54.000 -0.020 0.000 0.718 152 D CB -1.086 39.705 40.800 -0.016 0.000 1.084 152 D HN 0.312 nan 8.370 nan 0.000 0.432 153 I N 0.471 121.000 120.570 -0.068 0.000 2.404 153 I HA 0.253 4.426 4.170 0.005 0.000 0.293 153 I C 0.590 176.676 176.117 -0.051 0.000 0.992 153 I CA -0.860 60.370 61.300 -0.116 0.000 1.149 153 I CB 1.648 39.493 38.000 -0.258 0.000 1.315 153 I HN -0.149 nan 8.210 nan 0.000 0.446 154 K N 6.453 126.831 120.400 -0.037 0.000 2.300 154 K HA 0.305 4.628 4.320 0.005 0.000 0.264 154 K C -0.705 175.895 176.600 -0.001 0.000 1.083 154 K CA -0.822 55.463 56.287 -0.003 0.000 0.958 154 K CB 0.970 33.477 32.500 0.012 0.000 1.318 154 K HN 0.332 nan 8.250 nan 0.000 0.448 155 L N 3.137 124.346 121.223 -0.024 0.000 2.559 155 L HA 0.002 4.345 4.340 0.005 0.000 0.274 155 L C -0.328 176.603 176.870 0.102 0.000 1.205 155 L CA 0.845 55.659 54.840 -0.043 0.000 0.907 155 L CB -0.031 41.895 42.059 -0.222 0.000 1.153 155 L HN 0.293 nan 8.230 nan 0.000 0.490 156 K N 4.463 124.913 120.400 0.082 0.000 2.324 156 K HA 0.377 4.699 4.320 0.005 0.000 0.253 156 K C -0.143 176.486 176.600 0.048 0.000 0.932 156 K CA -0.278 56.062 56.287 0.088 0.000 0.799 156 K CB 0.905 33.420 32.500 0.025 0.000 1.154 156 K HN 0.660 nan 8.250 nan 0.000 0.425 157 N N 3.127 121.796 118.700 -0.052 0.000 2.699 157 N HA -0.212 4.531 4.740 0.005 0.000 0.257 157 N C -1.242 174.198 175.510 -0.118 0.000 1.077 157 N CA 0.195 53.155 53.050 -0.149 0.000 0.702 157 N CB -0.873 37.561 38.487 -0.088 0.000 0.886 157 N HN 0.398 nan 8.380 nan 0.000 0.549 158 F N -0.616 119.264 119.950 -0.117 0.000 2.483 158 F HA 0.813 5.343 4.527 0.005 0.000 0.329 158 F C 0.194 175.937 175.800 -0.094 0.000 1.064 158 F CA -1.050 56.864 58.000 -0.144 0.000 0.986 158 F CB 1.098 39.979 39.000 -0.198 0.000 1.218 158 F HN -0.119 nan 8.300 nan 0.000 0.484 159 V N -0.539 119.428 119.914 0.088 0.000 2.577 159 V HA 0.532 4.654 4.120 0.005 0.000 0.303 159 V C -0.863 175.312 176.094 0.135 0.000 1.042 159 V CA -0.868 61.462 62.300 0.050 0.000 0.872 159 V CB 1.287 33.127 31.823 0.028 0.000 0.998 159 V HN 0.913 nan 8.190 nan 0.000 0.423 160 E N 4.116 124.399 120.200 0.139 0.000 2.166 160 E HA 0.259 4.612 4.350 0.005 0.000 0.279 160 E C 0.553 177.205 176.600 0.088 0.000 1.095 160 E CA -0.440 56.033 56.400 0.123 0.000 0.888 160 E CB 1.187 30.960 29.700 0.120 0.000 1.041 160 E HN 0.660 nan 8.360 nan 0.000 0.414 161 L N 4.085 125.352 121.223 0.073 0.000 2.187 161 L HA -0.146 4.197 4.340 0.005 0.000 0.213 161 L C 1.741 178.588 176.870 -0.038 0.000 1.100 161 L CA 1.715 56.568 54.840 0.022 0.000 0.765 161 L CB -1.173 40.887 42.059 0.002 0.000 0.904 161 L HN 0.642 nan 8.230 nan 0.000 0.437 162 T N -0.750 113.827 114.554 0.039 0.000 2.759 162 T HA -0.162 4.190 4.350 0.005 0.000 0.269 162 T C 1.427 176.201 174.700 0.123 0.000 1.042 162 T CA 1.540 63.715 62.100 0.124 0.000 1.140 162 T CB -0.113 68.889 68.868 0.222 0.000 0.864 162 T HN 0.367 nan 8.240 nan 0.000 0.455 163 D N 0.631 121.081 120.400 0.084 0.000 2.162 163 D HA 0.005 4.647 4.640 0.005 0.000 0.203 163 D C 2.287 178.603 176.300 0.027 0.000 0.967 163 D CA 0.562 54.605 54.000 0.071 0.000 0.840 163 D CB -0.313 40.525 40.800 0.062 0.000 0.972 163 D HN 0.243 nan 8.370 nan 0.000 0.482 164 V N 1.752 121.664 119.914 -0.004 0.000 2.407 164 V HA -0.204 3.918 4.120 0.005 0.000 0.248 164 V C 2.584 178.612 176.094 -0.109 0.000 1.055 164 V CA 1.740 64.011 62.300 -0.049 0.000 1.049 164 V CB -0.796 30.998 31.823 -0.049 0.000 0.662 164 V HN 0.151 nan 8.190 nan 0.000 0.455 165 A N 0.478 123.194 122.820 -0.174 0.000 1.855 165 A HA -0.245 4.078 4.320 0.005 0.000 0.215 165 A C 2.085 179.635 177.584 -0.057 0.000 1.191 165 A CA 2.155 54.020 52.037 -0.287 0.000 0.613 165 A CB -0.884 17.633 19.000 -0.804 0.000 0.829 165 A HN 0.646 nan 8.150 nan 0.000 0.442 166 N N -0.660 118.107 118.700 0.111 0.000 2.149 166 N HA -0.222 4.521 4.740 0.005 0.000 0.188 166 N C 1.858 177.420 175.510 0.086 0.000 1.019 166 N CA 1.557 54.727 53.050 0.200 0.000 0.857 166 N CB -0.099 38.513 38.487 0.207 0.000 0.997 166 N HN 0.417 nan 8.380 nan 0.000 0.426 167 K N 1.878 122.301 120.400 0.038 0.000 1.984 167 K HA -0.057 4.266 4.320 0.005 0.000 0.209 167 K C 1.500 178.097 176.600 -0.005 0.000 1.046 167 K CA 1.487 57.781 56.287 0.012 0.000 0.934 167 K CB 0.047 32.545 32.500 -0.003 0.000 0.717 167 K HN 0.019 nan 8.250 nan 0.000 0.438 168 K N -0.259 120.119 120.400 -0.036 0.000 2.228 168 K HA -0.005 4.317 4.320 0.005 0.000 0.202 168 K C 1.438 178.026 176.600 -0.021 0.000 1.051 168 K CA 0.593 56.851 56.287 -0.049 0.000 0.960 168 K CB 0.066 32.504 32.500 -0.103 0.000 0.743 168 K HN 0.085 nan 8.250 nan 0.000 0.458 169 L N 1.148 122.373 121.223 0.002 0.000 2.591 169 L HA 0.083 4.426 4.340 0.005 0.000 0.228 169 L C -0.080 176.833 176.870 0.070 0.000 1.133 169 L CA 0.817 55.687 54.840 0.051 0.000 0.880 169 L CB -0.668 41.443 42.059 0.086 0.000 1.033 169 L HN 0.111 nan 8.230 nan 0.000 0.450 170 K N -0.400 120.032 120.400 0.053 0.000 3.393 170 K HA -0.192 4.131 4.320 0.005 0.000 0.272 170 K C -0.137 176.499 176.600 0.060 0.000 1.004 170 K CA 0.665 56.980 56.287 0.047 0.000 0.764 170 K CB -2.111 30.409 32.500 0.034 0.000 1.373 170 K HN 0.545 nan 8.250 nan 0.000 0.458 171 C N -3.527 115.823 119.300 0.083 0.000 3.335 171 C HA 0.738 5.200 4.460 0.005 0.000 0.356 171 C C -0.056 174.978 174.990 0.072 0.000 1.570 171 C CA -0.776 58.286 59.018 0.073 0.000 1.271 171 C CB 2.250 30.049 27.740 0.097 0.000 1.873 171 C HN 0.302 nan 8.230 nan 0.000 0.439 172 T N 1.840 116.406 114.554 0.020 0.000 3.296 172 T HA 0.445 4.798 4.350 0.005 0.000 0.333 172 T C -0.890 173.758 174.700 -0.087 0.000 1.280 172 T CA -0.002 62.100 62.100 0.003 0.000 1.558 172 T CB -0.009 68.856 68.868 -0.006 0.000 0.929 172 T HN 0.712 nan 8.240 nan 0.000 0.596 173 E N 1.810 121.913 120.200 -0.162 0.000 2.249 173 E HA 0.469 4.822 4.350 0.005 0.000 0.263 173 E C 0.095 176.446 176.600 -0.415 0.000 0.950 173 E CA -0.767 55.343 56.400 -0.483 0.000 0.827 173 E CB 1.647 30.649 29.700 -1.164 0.000 1.220 173 E HN 0.443 nan 8.360 nan 0.000 0.411 174 T N -1.321 113.003 114.554 -0.384 0.000 3.281 174 T HA 0.374 4.726 4.350 0.005 0.000 0.359 174 T C -0.324 174.291 174.700 -0.141 0.000 1.459 174 T CA -0.812 61.193 62.100 -0.158 0.000 1.114 174 T CB -0.669 68.148 68.868 -0.085 0.000 1.162 174 T HN 0.232 nan 8.240 nan 0.000 0.665 175 W N 2.272 123.580 121.300 0.012 0.000 2.093 175 W HA 0.487 5.150 4.660 0.004 0.000 0.352 175 W C 0.950 177.486 176.519 0.028 0.000 1.294 175 W CA -0.406 56.949 57.345 0.016 0.000 1.290 175 W CB 0.590 30.054 29.460 0.008 0.000 1.149 175 W HN 0.708 nan 8.180 nan 0.000 0.606 176 S N 0.466 116.364 115.700 0.329 0.000 2.632 176 S HA 0.365 4.838 4.470 0.005 0.000 0.289 176 S C -0.064 174.646 174.600 0.183 0.000 1.115 176 S CA -0.852 57.467 58.200 0.197 0.000 0.889 176 S CB 1.545 64.832 63.200 0.144 0.000 1.116 176 S HN 0.495 nan 8.310 nan 0.000 0.486 177 L N 2.123 123.416 121.223 0.117 0.000 2.042 177 L HA -0.036 4.306 4.340 0.005 0.000 0.210 177 L C 2.184 179.105 176.870 0.084 0.000 1.076 177 L CA 2.088 56.975 54.840 0.078 0.000 0.749 177 L CB -1.140 40.949 42.059 0.050 0.000 0.893 177 L HN 0.956 nan 8.230 nan 0.000 0.432 178 N N -1.277 117.479 118.700 0.093 0.000 2.043 178 N HA -0.233 4.510 4.740 0.005 0.000 0.193 178 N C 1.927 177.506 175.510 0.115 0.000 1.037 178 N CA 1.513 54.614 53.050 0.085 0.000 0.851 178 N CB -0.031 38.503 38.487 0.077 0.000 1.027 178 N HN 0.571 nan 8.380 nan 0.000 0.422 179 S N 0.521 116.328 115.700 0.178 0.000 2.419 179 S HA -0.078 4.395 4.470 0.005 0.000 0.233 179 S C 2.031 176.859 174.600 0.381 0.000 1.016 179 S CA 0.627 58.990 58.200 0.272 0.000 0.974 179 S CB -0.482 62.904 63.200 0.309 0.000 0.786 179 S HN 0.295 nan 8.310 nan 0.000 0.492 180 L N 0.728 122.115 121.223 0.273 0.000 2.131 180 L HA 0.029 4.371 4.340 0.005 0.000 0.206 180 L C 2.673 179.569 176.870 0.043 0.000 1.087 180 L CA 0.678 55.549 54.840 0.051 0.000 0.767 180 L CB -0.424 41.549 42.059 -0.143 0.000 0.917 180 L HN 0.239 nan 8.230 nan 0.000 0.441 181 V N 0.009 119.952 119.914 0.049 0.000 2.343 181 V HA -0.294 3.829 4.120 0.005 0.000 0.247 181 V C 2.428 178.542 176.094 0.033 0.000 1.051 181 V CA 1.720 64.034 62.300 0.023 0.000 1.036 181 V CB -0.478 31.362 31.823 0.028 0.000 0.654 181 V HN 0.414 nan 8.190 nan 0.000 0.451 182 K N -0.558 119.879 120.400 0.061 0.000 1.985 182 K HA -0.225 4.098 4.320 0.005 0.000 0.210 182 K C 2.264 178.908 176.600 0.074 0.000 1.047 182 K CA 1.998 58.304 56.287 0.033 0.000 0.932 182 K CB -0.401 32.106 32.500 0.010 0.000 0.716 182 K HN 0.535 nan 8.250 nan 0.000 0.439 183 H N 0.687 119.818 119.070 0.101 0.000 2.352 183 H HA -0.044 4.515 4.556 0.004 0.000 0.299 183 H C 1.676 177.037 175.328 0.054 0.000 1.097 183 H CA 1.638 57.773 56.048 0.144 0.000 1.311 183 H CB 0.067 30.021 29.762 0.319 0.000 1.377 183 H HN 0.052 nan 8.280 nan 0.000 0.504 184 L N -0.836 120.386 121.223 -0.002 0.000 2.354 184 L HA 0.087 4.430 4.340 0.005 0.000 0.212 184 L C 1.517 178.343 176.870 -0.074 0.000 1.091 184 L CA 0.353 55.143 54.840 -0.082 0.000 0.828 184 L CB 0.277 42.297 42.059 -0.065 0.000 0.973 184 L HN 0.256 nan 8.230 nan 0.000 0.461 185 L N -1.127 120.070 121.223 -0.043 0.000 2.781 185 L HA 0.371 4.714 4.340 0.005 0.000 0.245 185 L C 1.156 178.009 176.870 -0.028 0.000 1.118 185 L CA 0.377 55.201 54.840 -0.028 0.000 0.918 185 L CB 0.262 42.318 42.059 -0.005 0.000 1.246 185 L HN 0.303 nan 8.230 nan 0.000 0.526 186 G N 1.650 110.426 108.800 -0.040 0.000 2.225 186 G HA2 -0.252 3.711 3.960 0.005 0.000 0.264 186 G HA3 -0.252 3.711 3.960 0.005 0.000 0.264 186 G C -0.053 174.813 174.900 -0.057 0.000 1.060 186 G CA 0.390 45.459 45.100 -0.051 0.000 0.833 186 G HN 0.391 nan 8.290 nan 0.000 0.498 187 K N -1.017 119.353 120.400 -0.051 0.000 2.522 187 K HA 0.632 4.955 4.320 0.005 0.000 0.275 187 K C -0.075 176.482 176.600 -0.072 0.000 1.006 187 K CA -0.950 55.296 56.287 -0.067 0.000 0.890 187 K CB 1.510 34.002 32.500 -0.014 0.000 1.475 187 K HN 0.408 nan 8.250 nan 0.000 0.441 188 Q N 0.565 120.298 119.800 -0.112 0.000 2.416 188 Q HA 0.561 4.903 4.340 0.005 0.000 0.279 188 Q C -0.973 175.066 176.000 0.066 0.000 1.101 188 Q CA -1.045 54.718 55.803 -0.068 0.000 0.830 188 Q CB 1.368 30.002 28.738 -0.173 0.000 1.402 188 Q HN 0.367 nan 8.270 nan 0.000 0.445 189 L N 1.659 122.945 121.223 0.105 0.000 2.371 189 L HA 0.286 4.628 4.340 0.005 0.000 0.272 189 L C 0.073 177.067 176.870 0.207 0.000 1.124 189 L CA -0.818 54.092 54.840 0.116 0.000 0.816 189 L CB 0.432 42.520 42.059 0.050 0.000 1.129 189 L HN 0.563 nan 8.230 nan 0.000 0.448 190 L N 3.662 124.871 121.223 -0.023 0.000 2.559 190 L HA -0.084 4.259 4.340 0.005 0.000 0.282 190 L C 1.079 177.865 176.870 -0.140 0.000 1.232 190 L CA 0.662 55.279 54.840 -0.372 0.000 0.885 190 L CB 0.040 41.436 42.059 -1.106 0.000 1.131 190 L HN 0.718 nan 8.230 nan 0.000 0.498 191 K N 0.416 120.814 120.400 -0.003 0.000 2.536 191 K HA 0.161 4.484 4.320 0.005 0.000 0.203 191 K C -0.133 176.564 176.600 0.163 0.000 1.063 191 K CA -0.560 55.816 56.287 0.149 0.000 1.063 191 K CB 0.456 33.064 32.500 0.180 0.000 0.843 191 K HN 0.364 nan 8.250 nan 0.000 0.521 192 D N 3.255 123.776 120.400 0.203 0.000 2.349 192 D HA -0.027 4.616 4.640 0.005 0.000 0.266 192 D C 0.602 176.925 176.300 0.040 0.000 1.293 192 D CA 0.360 54.406 54.000 0.077 0.000 0.926 192 D CB 1.233 42.033 40.800 -0.001 0.000 1.090 192 D HN 0.248 nan 8.370 nan 0.000 0.502 193 K N 2.015 122.434 120.400 0.031 0.000 2.211 193 K HA -0.164 4.158 4.320 0.005 0.000 0.204 193 K C 1.688 178.262 176.600 -0.044 0.000 1.047 193 K CA 1.262 57.561 56.287 0.019 0.000 0.935 193 K CB 0.116 32.633 32.500 0.030 0.000 0.728 193 K HN 0.390 nan 8.250 nan 0.000 0.452 194 S N -0.203 115.444 115.700 -0.087 0.000 2.515 194 S HA -0.041 4.431 4.470 0.005 0.000 0.231 194 S C 1.716 176.170 174.600 -0.243 0.000 0.987 194 S CA 0.569 58.687 58.200 -0.137 0.000 0.936 194 S CB -0.221 62.903 63.200 -0.127 0.000 0.766 194 S HN 0.323 nan 8.310 nan 0.000 0.528 195 I N 0.358 120.740 120.570 -0.313 0.000 2.947 195 I HA 0.145 4.318 4.170 0.005 0.000 0.263 195 I C 2.927 178.816 176.117 -0.380 0.000 1.130 195 I CA 0.070 61.045 61.300 -0.542 0.000 1.448 195 I CB -0.135 37.250 38.000 -1.025 0.000 1.222 195 I HN 0.146 nan 8.210 nan 0.000 0.453 196 R N 0.290 120.734 120.500 -0.093 0.000 2.096 196 R HA -0.085 4.258 4.340 0.005 0.000 0.235 196 R C 1.339 177.787 176.300 0.247 0.000 1.127 196 R CA 1.253 57.486 56.100 0.223 0.000 0.968 196 R CB -0.222 30.208 30.300 0.217 0.000 0.861 196 R HN 0.366 nan 8.270 nan 0.000 0.440 197 C N 1.432 120.767 119.300 0.059 0.000 2.492 197 C HA 0.215 4.678 4.460 0.005 0.000 0.317 197 C C 0.962 175.910 174.990 -0.070 0.000 1.347 197 C CA -0.846 58.204 59.018 0.053 0.000 1.759 197 C CB -1.352 26.414 27.740 0.044 0.000 2.127 197 C HN 0.387 nan 8.230 nan 0.000 0.579 198 S N 0.047 115.574 115.700 -0.288 0.000 2.634 198 S HA 0.105 4.578 4.470 0.005 0.000 0.261 198 S C -0.133 174.195 174.600 -0.453 0.000 1.271 198 S CA -0.376 57.556 58.200 -0.446 0.000 0.985 198 S CB 0.341 63.128 63.200 -0.687 0.000 0.968 198 S HN 0.623 nan 8.310 nan 0.000 0.568 199 N N 0.307 118.812 118.700 -0.324 0.000 2.549 199 N HA 0.085 4.828 4.740 0.005 0.000 0.267 199 N C -0.271 175.148 175.510 -0.151 0.000 1.182 199 N CA -0.463 52.503 53.050 -0.141 0.000 1.019 199 N CB -0.028 38.422 38.487 -0.061 0.000 1.380 199 N HN 0.713 nan 8.380 nan 0.000 0.505 200 W N 1.393 122.710 121.300 0.028 0.000 2.538 200 W HA -0.106 4.557 4.660 0.004 0.000 0.254 200 W C 2.360 179.022 176.519 0.237 0.000 1.249 200 W CA 0.140 57.520 57.345 0.058 0.000 1.253 200 W CB 0.124 29.591 29.460 0.011 0.000 1.130 200 W HN 0.550 nan 8.180 nan 0.000 0.618 201 S N -0.725 115.209 115.700 0.391 0.000 2.575 201 S HA 0.071 4.543 4.470 0.005 0.000 0.215 201 S C 0.864 175.633 174.600 0.282 0.000 0.966 201 S CA -0.130 58.291 58.200 0.369 0.000 0.911 201 S CB -0.040 63.313 63.200 0.255 0.000 0.780 201 S HN -0.110 nan 8.310 nan 0.000 0.514 202 K N 1.844 122.382 120.400 0.230 0.000 2.349 202 K HA 0.263 4.586 4.320 0.005 0.000 0.288 202 K C -1.296 175.464 176.600 0.267 0.000 1.058 202 K CA -0.706 55.679 56.287 0.164 0.000 0.953 202 K CB 0.134 32.657 32.500 0.039 0.000 0.997 202 K HN 0.366 nan 8.250 nan 0.000 0.477 203 F N 7.186 127.190 119.950 0.089 0.000 2.421 203 F HA 0.477 5.008 4.527 0.005 0.000 0.337 203 F C -1.918 173.897 175.800 0.025 0.000 1.105 203 F CA -1.847 56.209 58.000 0.094 0.000 1.049 203 F CB 1.124 40.094 39.000 -0.050 0.000 1.139 203 F HN 0.463 nan 8.300 nan 0.000 0.479 204 P HA 0.265 nan 4.420 nan 0.000 0.283 204 P C -1.227 175.884 177.300 -0.314 0.000 1.271 204 P CA -0.574 61.919 63.100 -1.013 0.000 0.841 204 P CB 1.609 32.580 31.700 -1.216 0.000 1.122 205 L N 1.256 122.366 121.223 -0.190 0.000 2.461 205 L HA 0.172 4.515 4.340 0.005 0.000 0.272 205 L C 1.471 178.133 176.870 -0.346 0.000 1.197 205 L CA 0.745 55.416 54.840 -0.282 0.000 0.836 205 L CB -0.312 41.507 42.059 -0.399 0.000 1.105 205 L HN 0.586 nan 8.230 nan 0.000 0.477 206 T N -1.110 113.259 114.554 -0.309 0.000 2.816 206 T HA 0.160 4.513 4.350 0.005 0.000 0.282 206 T C 1.004 175.553 174.700 -0.251 0.000 0.993 206 T CA -0.230 61.710 62.100 -0.267 0.000 0.994 206 T CB 0.546 69.260 68.868 -0.258 0.000 1.025 206 T HN 0.711 nan 8.240 nan 0.000 0.529 207 E N 0.237 120.319 120.200 -0.196 0.000 2.153 207 E HA -0.228 4.125 4.350 0.005 0.000 0.194 207 E C 1.091 177.622 176.600 -0.114 0.000 0.988 207 E CA 1.450 57.759 56.400 -0.152 0.000 0.811 207 E CB -0.154 29.476 29.700 -0.117 0.000 0.746 207 E HN 0.669 nan 8.360 nan 0.000 0.466 208 D N 0.514 120.830 120.400 -0.139 0.000 2.117 208 D HA -0.149 4.494 4.640 0.005 0.000 0.198 208 D C 2.033 178.260 176.300 -0.122 0.000 0.982 208 D CA 1.016 54.944 54.000 -0.120 0.000 0.828 208 D CB -0.232 40.427 40.800 -0.236 0.000 0.967 208 D HN 0.348 nan 8.370 nan 0.000 0.464 209 Q N 0.425 120.081 119.800 -0.241 0.000 2.084 209 Q HA -0.128 4.214 4.340 0.005 0.000 0.202 209 Q C 2.127 178.195 176.000 0.113 0.000 0.978 209 Q CA 1.094 56.776 55.803 -0.201 0.000 0.844 209 Q CB 0.023 28.478 28.738 -0.473 0.000 0.898 209 Q HN 0.261 nan 8.270 nan 0.000 0.426 210 K N 0.327 120.705 120.400 -0.037 0.000 2.026 210 K HA -0.178 4.144 4.320 0.005 0.000 0.208 210 K C 2.079 178.709 176.600 0.051 0.000 1.048 210 K CA 1.052 57.315 56.287 -0.040 0.000 0.929 210 K CB -0.240 32.156 32.500 -0.172 0.000 0.713 210 K HN 0.076 nan 8.250 nan 0.000 0.439 211 L N 0.336 121.609 121.223 0.082 0.000 2.017 211 L HA -0.194 4.149 4.340 0.005 0.000 0.208 211 L C 2.031 179.008 176.870 0.178 0.000 1.073 211 L CA 1.765 56.680 54.840 0.124 0.000 0.745 211 L CB -0.623 41.510 42.059 0.123 0.000 0.894 211 L HN 0.110 nan 8.230 nan 0.000 0.432 212 Y N -0.013 120.311 120.300 0.041 0.000 2.097 212 Y HA -0.219 4.333 4.550 0.003 0.000 0.282 212 Y C 2.612 178.532 175.900 0.033 0.000 1.152 212 Y CA 1.653 59.795 58.100 0.070 0.000 1.136 212 Y CB -1.231 37.322 38.460 0.154 0.000 0.975 212 Y HN 0.323 nan 8.280 nan 0.000 0.498 213 A N -0.251 122.693 122.820 0.207 0.000 1.902 213 A HA -0.122 4.200 4.320 0.005 0.000 0.217 213 A C 2.459 179.982 177.584 -0.102 0.000 1.181 213 A CA 1.970 53.970 52.037 -0.063 0.000 0.623 213 A CB -1.299 17.627 19.000 -0.122 0.000 0.818 213 A HN 0.410 nan 8.150 nan 0.000 0.443 214 A N -0.939 121.842 122.820 -0.065 0.000 1.902 214 A HA -0.079 4.243 4.320 0.005 0.000 0.217 214 A C 2.294 179.776 177.584 -0.170 0.000 1.181 214 A CA 2.279 54.221 52.037 -0.159 0.000 0.623 214 A CB -1.289 17.645 19.000 -0.110 0.000 0.818 214 A HN 0.440 nan 8.150 nan 0.000 0.443 215 T N 0.237 114.772 114.554 -0.033 0.000 2.788 215 T HA -0.121 4.232 4.350 0.005 0.000 0.268 215 T C 1.448 176.183 174.700 0.059 0.000 1.044 215 T CA 1.491 63.630 62.100 0.064 0.000 1.139 215 T CB -0.391 68.512 68.868 0.057 0.000 0.867 215 T HN 0.438 nan 8.240 nan 0.000 0.454 216 D N 1.326 121.713 120.400 -0.022 0.000 2.117 216 D HA 0.012 4.655 4.640 0.005 0.000 0.197 216 D C 2.336 178.611 176.300 -0.041 0.000 0.987 216 D CA 1.190 55.167 54.000 -0.038 0.000 0.829 216 D CB -0.400 40.348 40.800 -0.087 0.000 0.961 216 D HN 0.418 nan 8.370 nan 0.000 0.460 217 A N -0.066 122.704 122.820 -0.084 0.000 1.929 217 A HA -0.183 4.140 4.320 0.005 0.000 0.216 217 A C 2.135 179.713 177.584 -0.010 0.000 1.176 217 A CA 0.967 52.959 52.037 -0.075 0.000 0.628 217 A CB -0.889 18.021 19.000 -0.149 0.000 0.816 217 A HN 0.328 nan 8.150 nan 0.000 0.444 218 Y N 0.883 121.075 120.300 -0.180 0.000 2.181 218 Y HA -0.084 4.469 4.550 0.004 0.000 0.288 218 Y C 2.535 178.474 175.900 0.067 0.000 1.146 218 Y CA 1.026 59.045 58.100 -0.136 0.000 1.164 218 Y CB -0.598 37.702 38.460 -0.267 0.000 0.982 218 Y HN 0.300 nan 8.280 nan 0.000 0.515 219 A N 0.338 123.113 122.820 -0.075 0.000 1.883 219 A HA -0.124 4.199 4.320 0.005 0.000 0.217 219 A C 2.535 180.061 177.584 -0.097 0.000 1.186 219 A CA 1.868 53.829 52.037 -0.126 0.000 0.624 219 A CB -1.740 17.250 19.000 -0.016 0.000 0.822 219 A HN 0.594 nan 8.150 nan 0.000 0.444 220 G N -1.332 107.458 108.800 -0.017 0.000 2.442 220 G HA2 -0.245 3.718 3.960 0.005 0.000 0.219 220 G HA3 -0.245 3.718 3.960 0.005 0.000 0.219 220 G C 1.484 176.414 174.900 0.050 0.000 1.141 220 G CA 1.207 46.324 45.100 0.029 0.000 0.763 220 G HN 0.546 nan 8.290 nan 0.000 0.554 221 F N 1.066 120.966 119.950 -0.083 0.000 2.113 221 F HA 0.015 4.544 4.527 0.004 0.000 0.297 221 F C 2.380 178.137 175.800 -0.072 0.000 1.103 221 F CA 0.983 58.952 58.000 -0.052 0.000 1.248 221 F CB 0.014 38.983 39.000 -0.052 0.000 0.999 221 F HN -0.004 nan 8.300 nan 0.000 0.475 222 I N 0.695 121.162 120.570 -0.172 0.000 2.252 222 I HA -0.263 3.910 4.170 0.005 0.000 0.245 222 I C 2.500 178.474 176.117 -0.238 0.000 1.102 222 I CA 1.358 62.498 61.300 -0.267 0.000 1.385 222 I CB -1.160 36.625 38.000 -0.358 0.000 1.064 222 I HN 0.254 nan 8.210 nan 0.000 0.414 223 I N -0.260 120.201 120.570 -0.182 0.000 2.179 223 I HA -0.377 3.796 4.170 0.005 0.000 0.242 223 I C 2.686 178.698 176.117 -0.175 0.000 1.088 223 I CA 1.607 62.811 61.300 -0.159 0.000 1.357 223 I CB -0.551 37.374 38.000 -0.125 0.000 1.051 223 I HN 0.138 nan 8.210 nan 0.000 0.409 224 Y N 1.593 121.752 120.300 -0.236 0.000 2.145 224 Y HA -0.287 4.265 4.550 0.004 0.000 0.286 224 Y C 2.848 178.590 175.900 -0.262 0.000 1.145 224 Y CA 1.768 59.733 58.100 -0.226 0.000 1.148 224 Y CB -0.290 38.044 38.460 -0.210 0.000 0.981 224 Y HN -0.047 nan 8.280 nan 0.000 0.507 225 R N 0.429 120.767 120.500 -0.269 0.000 2.083 225 R HA -0.212 4.130 4.340 0.005 0.000 0.237 225 R C 1.926 178.072 176.300 -0.256 0.000 1.137 225 R CA 2.161 58.082 56.100 -0.298 0.000 0.951 225 R CB -0.520 29.525 30.300 -0.425 0.000 0.851 225 R HN 0.569 nan 8.270 nan 0.000 0.434 226 N N -0.015 118.547 118.700 -0.229 0.000 2.188 226 N HA -0.129 4.613 4.740 0.005 0.000 0.184 226 N C 1.897 177.287 175.510 -0.200 0.000 1.018 226 N CA 0.964 53.909 53.050 -0.174 0.000 0.858 226 N CB -0.011 38.392 38.487 -0.140 0.000 0.989 226 N HN 0.203 nan 8.380 nan 0.000 0.426 227 L N 1.089 122.148 121.223 -0.272 0.000 2.056 227 L HA -0.100 4.242 4.340 0.005 0.000 0.207 227 L C 2.623 179.304 176.870 -0.314 0.000 1.078 227 L CA 0.889 55.559 54.840 -0.285 0.000 0.749 227 L CB -0.337 41.518 42.059 -0.339 0.000 0.901 227 L HN 0.204 nan 8.230 nan 0.000 0.433 228 E N 0.741 120.670 120.200 -0.453 0.000 2.153 228 E HA -0.254 4.099 4.350 0.005 0.000 0.194 228 E C 2.033 178.511 176.600 -0.204 0.000 0.988 228 E CA 1.181 57.344 56.400 -0.395 0.000 0.811 228 E CB -0.041 29.361 29.700 -0.497 0.000 0.746 228 E HN 0.357 nan 8.360 nan 0.000 0.466 229 I N 0.991 121.460 120.570 -0.168 0.000 3.001 229 I HA -0.069 4.104 4.170 0.005 0.000 0.268 229 I C 0.601 176.668 176.117 -0.083 0.000 1.267 229 I CA 0.311 61.550 61.300 -0.101 0.000 1.472 229 I CB -0.064 37.886 38.000 -0.082 0.000 1.089 229 I HN -0.036 nan 8.210 nan 0.000 0.468 230 L N 1.745 122.909 121.223 -0.098 0.000 2.455 230 L HA 0.053 4.396 4.340 0.005 0.000 0.272 230 L C 0.413 177.249 176.870 -0.057 0.000 1.174 230 L CA -0.289 54.508 54.840 -0.071 0.000 0.869 230 L CB -0.175 41.839 42.059 -0.074 0.000 1.130 230 L HN 0.120 nan 8.230 nan 0.000 0.474 231 D N 0.000 120.377 120.400 -0.038 0.000 6.856 231 D HA 0.000 4.643 4.640 0.005 0.000 0.175 231 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 231 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 231 D HN 0.000 nan 8.370 nan 0.000 0.683