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 1fpz_1_F DATA FIRST_RESID 23 DATA SEQUENCE EQTPIHISWL SLSRVNCSQF LGLCALPGCK FKDVRRNVQK DTEELKSCGI DATA SEQUENCE QDIFVFCTRG ELSKYRVPNL LDLYQQCGII THHHPIADGG TPDIASCCEI DATA SEQUENCE MEELTTCLKN YRKTLIHSYG GLGRSCLVAA CLLLYLSDTI SPEQAIDSLR DATA SEQUENCE DLRGSGAIQT IKQYNYLHEF RDKLAAHL 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.616 176.600 0.026 0.000 1.382 23 E CA 0.000 56.413 56.400 0.021 0.000 0.976 23 E CB 0.000 29.710 29.700 0.017 0.000 0.812 24 Q N 2.399 122.219 119.800 0.033 0.000 3.035 24 Q HA 0.353 4.693 4.340 0.000 0.000 0.354 24 Q C -0.920 175.122 176.000 0.071 0.000 1.247 24 Q CA 0.428 56.257 55.803 0.043 0.000 1.068 24 Q CB -0.261 28.503 28.738 0.043 0.000 1.424 24 Q HN 0.365 nan 8.270 nan 0.000 0.486 25 T N 0.194 114.788 114.554 0.066 0.000 0.541 25 T HA -0.129 4.221 4.350 0.000 0.000 0.774 25 T C -2.014 172.748 174.700 0.103 0.000 0.992 25 T CA -0.174 61.986 62.100 0.100 0.000 4.077 25 T CB -0.837 68.125 68.868 0.157 0.000 2.303 25 T HN 0.260 nan 8.240 nan 0.000 0.398 26 P HA 0.040 nan 4.420 nan 0.000 0.210 26 P C 1.412 178.698 177.300 -0.022 0.000 1.185 26 P CA 1.265 64.395 63.100 0.050 0.000 0.924 26 P CB 0.149 31.887 31.700 0.063 0.000 0.786 27 I N -6.141 114.361 120.570 -0.113 0.000 5.212 27 I HA -0.066 4.104 4.170 0.000 0.000 0.355 27 I C -1.374 173.982 176.117 -1.269 0.000 0.746 27 I CA 0.336 61.293 61.300 -0.571 0.000 1.657 27 I CB -0.491 37.345 38.000 -0.273 0.000 2.962 27 I HN 0.239 nan 8.210 nan 0.000 0.945 28 H N 2.369 121.435 119.070 -0.007 0.000 3.750 28 H HA -0.070 4.486 4.556 0.000 0.000 0.291 28 H C -0.717 174.581 175.328 -0.050 0.000 0.758 28 H CA 0.855 56.896 56.048 -0.012 0.000 0.856 28 H CB -2.014 27.734 29.762 -0.022 0.000 1.390 28 H HN 0.325 nan 8.280 nan 0.000 0.319 29 I N 3.039 123.613 120.570 0.008 0.000 2.436 29 I HA 0.198 4.368 4.170 0.000 0.000 0.289 29 I C 0.105 176.064 176.117 -0.264 0.000 1.010 29 I CA -0.669 60.520 61.300 -0.185 0.000 1.098 29 I CB 1.927 39.801 38.000 -0.209 0.000 1.266 29 I HN 0.536 nan 8.210 nan 0.000 0.434 30 S N 5.137 120.634 115.700 -0.338 0.000 2.422 30 S HA 0.355 4.825 4.470 0.000 0.000 0.298 30 S C -1.116 173.251 174.600 -0.387 0.000 1.118 30 S CA -0.662 57.411 58.200 -0.213 0.000 1.083 30 S CB 0.279 63.422 63.200 -0.095 0.000 0.971 30 S HN 0.361 nan 8.310 nan 0.000 0.478 31 W N 3.212 124.583 121.300 0.119 0.000 2.332 31 W HA 0.485 5.145 4.660 -0.000 0.000 0.306 31 W C -0.141 176.558 176.519 0.300 0.000 1.149 31 W CA -0.787 56.693 57.345 0.224 0.000 1.271 31 W CB 0.550 30.136 29.460 0.210 0.000 1.243 31 W HN 0.479 nan 8.180 nan 0.000 0.459 32 L N 4.264 125.687 121.223 0.335 0.000 2.265 32 L HA 0.418 4.758 4.340 0.000 0.000 0.288 32 L C 0.428 177.221 176.870 -0.129 0.000 1.058 32 L CA 0.082 54.989 54.840 0.112 0.000 0.809 32 L CB 0.885 42.948 42.059 0.007 0.000 1.179 32 L HN 0.278 nan 8.230 nan 0.000 0.429 33 S N 4.804 120.263 115.700 -0.402 0.000 2.531 33 S HA 0.304 4.774 4.470 0.000 0.000 0.279 33 S C 0.768 175.074 174.600 -0.490 0.000 1.305 33 S CA -0.428 57.167 58.200 -1.008 0.000 1.058 33 S CB 0.244 63.033 63.200 -0.686 0.000 0.899 33 S HN 0.745 nan 8.310 nan 0.000 0.493 34 L N 4.525 125.474 121.223 -0.457 0.000 2.700 34 L HA 0.149 4.489 4.340 0.000 0.000 0.234 34 L C 1.910 178.680 176.870 -0.166 0.000 1.156 34 L CA -0.146 54.560 54.840 -0.223 0.000 0.946 34 L CB -0.146 41.824 42.059 -0.149 0.000 1.216 34 L HN 0.604 nan 8.230 nan 0.000 0.493 35 S N 0.353 115.938 115.700 -0.191 0.000 2.370 35 S HA -0.201 4.269 4.470 0.000 0.000 0.226 35 S C 1.990 176.544 174.600 -0.077 0.000 1.033 35 S CA 1.273 59.408 58.200 -0.109 0.000 1.011 35 S CB -0.198 62.947 63.200 -0.091 0.000 0.852 35 S HN 0.411 nan 8.310 nan 0.000 0.457 36 R N 0.434 120.883 120.500 -0.084 0.000 2.316 36 R HA 0.110 4.450 4.340 0.000 0.000 0.202 36 R C 1.095 177.358 176.300 -0.061 0.000 1.029 36 R CA 0.408 56.470 56.100 -0.063 0.000 1.018 36 R CB 0.013 30.276 30.300 -0.061 0.000 0.888 36 R HN 0.218 nan 8.270 nan 0.000 0.471 37 V N 1.340 121.212 119.914 -0.070 0.000 3.214 37 V HA 0.103 4.223 4.120 0.000 0.000 0.330 37 V C -0.720 175.342 176.094 -0.054 0.000 1.403 37 V CA -0.121 62.141 62.300 -0.063 0.000 1.143 37 V CB -0.108 31.674 31.823 -0.068 0.000 1.098 37 V HN 0.490 nan 8.190 nan 0.000 0.463 38 N N 0.372 119.042 118.700 -0.050 0.000 2.746 38 N HA -0.176 4.564 4.740 0.000 0.000 0.250 38 N C -0.450 175.039 175.510 -0.035 0.000 1.055 38 N CA 1.100 54.128 53.050 -0.037 0.000 0.699 38 N CB -1.730 36.738 38.487 -0.032 0.000 0.919 38 N HN 0.508 nan 8.380 nan 0.000 0.548 39 C N 0.817 120.090 119.300 -0.045 0.000 2.535 39 C HA 0.457 4.917 4.460 0.000 0.000 0.319 39 C C 1.853 176.824 174.990 -0.032 0.000 1.171 39 C CA 0.141 59.136 59.018 -0.039 0.000 1.394 39 C CB 1.167 28.875 27.740 -0.053 0.000 1.990 39 C HN 0.523 nan 8.230 nan 0.000 0.466 40 S N 3.534 119.243 115.700 0.014 0.000 2.474 40 S HA -0.033 4.437 4.470 0.000 0.000 0.235 40 S C 0.541 175.208 174.600 0.111 0.000 0.997 40 S CA 0.602 58.839 58.200 0.063 0.000 0.949 40 S CB -0.190 63.071 63.200 0.103 0.000 0.766 40 S HN 0.894 nan 8.310 nan 0.000 0.517 41 Q N -0.512 119.336 119.800 0.081 0.000 2.293 41 Q HA 0.615 4.955 4.340 0.000 0.000 0.216 41 Q C -1.348 174.738 176.000 0.143 0.000 1.003 41 Q CA -0.742 55.170 55.803 0.183 0.000 0.995 41 Q CB 0.664 29.482 28.738 0.133 0.000 1.172 41 Q HN 0.329 nan 8.270 nan 0.000 0.518 42 F N 0.520 120.524 119.950 0.090 0.000 2.532 42 F HA 0.419 4.946 4.527 -0.000 0.000 0.321 42 F C -0.682 175.322 175.800 0.340 0.000 1.089 42 F CA -0.931 57.193 58.000 0.205 0.000 0.926 42 F CB 1.375 40.521 39.000 0.244 0.000 1.168 42 F HN 0.239 nan 8.300 nan 0.000 0.459 43 L N 2.363 123.837 121.223 0.419 0.000 2.313 43 L HA 0.812 5.152 4.340 0.000 0.000 0.283 43 L C -0.075 176.838 176.870 0.071 0.000 1.013 43 L CA -0.247 54.744 54.840 0.253 0.000 0.816 43 L CB 1.244 43.332 42.059 0.048 0.000 1.236 43 L HN 0.625 nan 8.230 nan 0.000 0.419 44 G N 4.742 113.368 108.800 -0.290 0.000 2.420 44 G HA2 0.574 4.534 3.960 0.000 0.000 0.284 44 G HA3 0.574 4.534 3.960 0.000 0.000 0.284 44 G C -1.415 173.205 174.900 -0.468 0.000 1.177 44 G CA -0.363 44.119 45.100 -1.031 0.000 0.841 44 G HN 0.481 nan 8.290 nan 0.000 0.527 45 L N 0.906 121.864 121.223 -0.441 0.000 2.436 45 L HA 0.596 4.936 4.340 0.000 0.000 0.268 45 L C 0.203 176.963 176.870 -0.184 0.000 0.974 45 L CA -0.461 54.260 54.840 -0.198 0.000 0.826 45 L CB 1.714 43.705 42.059 -0.112 0.000 1.291 45 L HN 0.935 nan 8.230 nan 0.000 0.406 46 C N 0.368 119.612 119.300 -0.093 0.000 3.340 46 C HA 1.018 5.478 4.460 0.000 0.000 0.333 46 C C 0.068 175.012 174.990 -0.077 0.000 1.464 46 C CA -0.799 58.155 59.018 -0.106 0.000 1.337 46 C CB 1.236 28.871 27.740 -0.175 0.000 1.740 46 C HN 1.016 nan 8.230 nan 0.000 0.450 47 A N 0.292 123.036 122.820 -0.126 0.000 2.252 47 A HA 0.679 4.999 4.320 0.000 0.000 0.305 47 A C -0.244 177.178 177.584 -0.269 0.000 1.097 47 A CA -0.552 51.398 52.037 -0.144 0.000 0.849 47 A CB 0.196 19.115 19.000 -0.135 0.000 1.142 47 A HN 1.784 nan 8.150 nan 0.000 0.499 48 L N 1.827 122.941 121.223 -0.181 0.000 2.780 48 L HA 0.151 4.491 4.340 0.000 0.000 0.275 48 L C -2.165 174.609 176.870 -0.160 0.000 1.153 48 L CA -0.565 54.173 54.840 -0.169 0.000 0.993 48 L CB -0.521 41.685 42.059 0.245 0.000 1.319 48 L HN 0.323 nan 8.230 nan 0.000 0.479 49 P HA 0.244 nan 4.420 nan 0.000 0.271 49 P C 0.600 177.898 177.300 -0.004 0.000 1.216 49 P CA 0.633 63.671 63.100 -0.102 0.000 0.776 49 P CB 0.884 32.553 31.700 -0.052 0.000 0.881 50 G N 1.690 110.492 108.800 0.004 0.000 2.155 50 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 50 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 50 G C 0.439 175.375 174.900 0.060 0.000 0.983 50 G CA -0.076 45.043 45.100 0.031 0.000 0.676 50 G HN 0.816 nan 8.290 nan 0.000 0.528 51 C N 1.013 120.360 119.300 0.078 0.000 2.642 51 C HA 0.573 5.033 4.460 0.000 0.000 0.420 51 C C 0.731 175.802 174.990 0.134 0.000 1.349 51 C CA -0.138 58.961 59.018 0.135 0.000 1.821 51 C CB -0.237 27.608 27.740 0.176 0.000 2.637 51 C HN 0.412 nan 8.230 nan 0.000 0.605 52 K N 5.295 125.799 120.400 0.174 0.000 2.572 52 K HA 0.495 4.815 4.320 0.000 0.000 0.244 52 K C -1.208 175.556 176.600 0.274 0.000 0.965 52 K CA -0.104 56.283 56.287 0.166 0.000 0.943 52 K CB 1.429 34.002 32.500 0.121 0.000 1.154 52 K HN 0.640 nan 8.250 nan 0.000 0.447 53 F N 2.893 122.868 119.950 0.041 0.000 2.787 53 F HA 0.197 4.724 4.527 -0.000 0.000 0.340 53 F C -1.005 174.812 175.800 0.029 0.000 1.232 53 F CA -0.690 57.332 58.000 0.038 0.000 1.051 53 F CB 1.043 40.008 39.000 -0.058 0.000 1.330 53 F HN 0.357 nan 8.300 nan 0.000 0.522 54 K N 6.203 126.322 120.400 -0.468 0.000 5.105 54 K HA -0.259 4.061 4.320 0.000 0.000 0.434 54 K C -0.002 176.496 176.600 -0.169 0.000 0.960 54 K CA 1.469 57.521 56.287 -0.392 0.000 1.082 54 K CB -0.579 31.532 32.500 -0.650 0.000 1.944 54 K HN 0.909 nan 8.250 nan 0.000 0.317 55 D N -1.735 118.612 120.400 -0.088 0.000 2.328 55 D HA -0.176 4.464 4.640 0.000 0.000 0.167 55 D C -0.318 175.980 176.300 -0.004 0.000 1.205 55 D CA 1.819 55.796 54.000 -0.038 0.000 1.128 55 D CB -0.430 40.347 40.800 -0.038 0.000 1.157 55 D HN 0.304 nan 8.370 nan 0.000 0.468 56 V N 1.535 121.460 119.914 0.018 0.000 2.334 56 V HA 0.501 4.621 4.120 0.000 0.000 0.267 56 V C 0.074 176.208 176.094 0.066 0.000 1.040 56 V CA -0.350 61.983 62.300 0.055 0.000 0.866 56 V CB 1.222 33.106 31.823 0.103 0.000 1.019 56 V HN 0.044 nan 8.190 nan 0.000 0.468 57 R N 5.037 125.566 120.500 0.049 0.000 2.422 57 R HA 0.620 4.960 4.340 0.000 0.000 0.307 57 R C -0.517 175.810 176.300 0.045 0.000 1.004 57 R CA -0.590 55.539 56.100 0.050 0.000 0.882 57 R CB 1.804 32.125 30.300 0.034 0.000 1.164 57 R HN 0.498 nan 8.270 nan 0.000 0.489 58 R N 1.275 121.805 120.500 0.050 0.000 2.923 58 R HA 0.512 4.852 4.340 0.000 0.000 0.252 58 R C -0.279 176.042 176.300 0.035 0.000 1.130 58 R CA -1.072 55.051 56.100 0.038 0.000 1.043 58 R CB 1.223 31.542 30.300 0.032 0.000 1.205 58 R HN 0.379 nan 8.270 nan 0.000 0.495 59 N N 1.200 119.916 118.700 0.026 0.000 2.524 59 N HA 0.070 4.810 4.740 0.000 0.000 0.261 59 N C 1.366 176.890 175.510 0.022 0.000 0.998 59 N CA -0.138 52.926 53.050 0.024 0.000 0.915 59 N CB 1.954 40.453 38.487 0.021 0.000 1.187 59 N HN 0.420 nan 8.380 nan 0.000 0.507 60 V N 1.578 121.506 119.914 0.023 0.000 2.277 60 V HA -0.376 3.744 4.120 0.000 0.000 0.253 60 V C 1.908 178.022 176.094 0.032 0.000 1.067 60 V CA 1.679 63.993 62.300 0.024 0.000 1.047 60 V CB -0.581 31.245 31.823 0.006 0.000 0.649 60 V HN 0.589 nan 8.190 nan 0.000 0.447 61 Q N 0.891 120.706 119.800 0.024 0.000 2.167 61 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 61 Q C 2.308 178.327 176.000 0.031 0.000 0.970 61 Q CA 1.885 57.705 55.803 0.029 0.000 0.855 61 Q CB -0.466 28.284 28.738 0.019 0.000 0.911 61 Q HN 0.799 nan 8.270 nan 0.000 0.438 62 K N 1.241 121.656 120.400 0.024 0.000 2.025 62 K HA -0.161 4.159 4.320 0.000 0.000 0.207 62 K C 1.195 177.807 176.600 0.020 0.000 1.049 62 K CA 1.696 57.995 56.287 0.021 0.000 0.933 62 K CB 0.132 32.642 32.500 0.017 0.000 0.714 62 K HN 0.051 nan 8.250 nan 0.000 0.438 63 D N -0.026 120.385 120.400 0.018 0.000 2.097 63 D HA -0.133 4.507 4.640 0.000 0.000 0.195 63 D C 1.768 178.087 176.300 0.031 0.000 0.989 63 D CA 1.722 55.725 54.000 0.006 0.000 0.827 63 D CB -0.509 40.288 40.800 -0.005 0.000 0.966 63 D HN 0.212 nan 8.370 nan 0.000 0.456 64 T N 0.329 114.926 114.554 0.072 0.000 2.665 64 T HA -0.210 4.140 4.350 0.000 0.000 0.268 64 T C 1.780 176.517 174.700 0.062 0.000 1.035 64 T CA 1.634 63.801 62.100 0.111 0.000 1.151 64 T CB -0.289 68.672 68.868 0.154 0.000 0.862 64 T HN 0.095 nan 8.240 nan 0.000 0.438 65 E N 0.998 121.226 120.200 0.047 0.000 2.150 65 E HA -0.118 4.232 4.350 0.000 0.000 0.193 65 E C 2.062 178.677 176.600 0.025 0.000 0.985 65 E CA 1.185 57.605 56.400 0.034 0.000 0.814 65 E CB -0.242 29.474 29.700 0.028 0.000 0.752 65 E HN 0.442 nan 8.360 nan 0.000 0.466 66 E N 0.261 120.473 120.200 0.021 0.000 2.031 66 E HA -0.128 4.222 4.350 0.000 0.000 0.193 66 E C 2.035 178.647 176.600 0.019 0.000 0.994 66 E CA 1.538 57.947 56.400 0.015 0.000 0.800 66 E CB -0.493 29.208 29.700 0.003 0.000 0.752 66 E HN 0.388 nan 8.360 nan 0.000 0.447 67 L N 0.155 121.384 121.223 0.010 0.000 2.079 67 L HA -0.184 4.156 4.340 0.000 0.000 0.210 67 L C 2.497 179.378 176.870 0.018 0.000 1.081 67 L CA 1.409 56.253 54.840 0.007 0.000 0.752 67 L CB -0.526 41.511 42.059 -0.037 0.000 0.896 67 L HN 0.103 nan 8.230 nan 0.000 0.433 68 K N 0.638 121.048 120.400 0.018 0.000 2.097 68 K HA -0.124 4.196 4.320 0.000 0.000 0.205 68 K C 2.278 178.893 176.600 0.024 0.000 1.050 68 K CA 1.696 57.996 56.287 0.021 0.000 0.938 68 K CB -0.337 32.178 32.500 0.026 0.000 0.718 68 K HN 0.330 nan 8.250 nan 0.000 0.442 69 S N -1.218 114.496 115.700 0.023 0.000 2.481 69 S HA -0.099 4.371 4.470 0.000 0.000 0.231 69 S C 1.950 176.563 174.600 0.022 0.000 0.996 69 S CA 0.876 59.088 58.200 0.019 0.000 0.942 69 S CB -0.795 62.416 63.200 0.017 0.000 0.768 69 S HN 0.331 nan 8.310 nan 0.000 0.520 70 C N 1.461 120.784 119.300 0.038 0.000 2.576 70 C HA 0.524 4.984 4.460 0.000 0.000 0.267 70 C C 2.020 177.034 174.990 0.040 0.000 1.364 70 C CA 0.014 59.064 59.018 0.052 0.000 1.723 70 C CB -1.544 26.266 27.740 0.116 0.000 1.778 70 C HN 0.887 nan 8.230 nan 0.000 0.572 71 G N 0.911 109.730 108.800 0.032 0.000 2.143 71 G HA2 -0.196 3.764 3.960 0.000 0.000 0.249 71 G HA3 -0.196 3.764 3.960 0.000 0.000 0.249 71 G C -0.027 174.905 174.900 0.053 0.000 0.981 71 G CA -0.344 44.772 45.100 0.026 0.000 0.665 71 G HN 0.408 nan 8.290 nan 0.000 0.528 72 I N 0.952 121.566 120.570 0.073 0.000 2.662 72 I HA 0.071 4.241 4.170 0.000 0.000 0.285 72 I C 1.407 177.559 176.117 0.057 0.000 1.161 72 I CA 0.823 62.174 61.300 0.085 0.000 1.415 72 I CB 0.608 38.640 38.000 0.053 0.000 1.385 72 I HN 0.395 nan 8.210 nan 0.000 0.552 73 Q N 3.215 123.063 119.800 0.079 0.000 2.378 73 Q HA 0.156 4.496 4.340 0.000 0.000 0.229 73 Q C -0.630 175.422 176.000 0.087 0.000 0.882 73 Q CA 0.319 56.167 55.803 0.075 0.000 0.936 73 Q CB 0.782 29.572 28.738 0.088 0.000 1.092 73 Q HN 0.661 nan 8.270 nan 0.000 0.535 74 D N -0.229 120.232 120.400 0.101 0.000 2.947 74 D HA 0.457 5.097 4.640 0.000 0.000 0.224 74 D C -1.339 175.000 176.300 0.065 0.000 1.230 74 D CA -0.292 53.782 54.000 0.124 0.000 0.871 74 D CB 2.292 43.219 40.800 0.211 0.000 1.671 74 D HN -0.072 nan 8.370 nan 0.000 0.507 75 I N 1.863 122.428 120.570 -0.008 0.000 2.533 75 I HA 0.412 4.582 4.170 0.000 0.000 0.290 75 I C -1.078 174.963 176.117 -0.126 0.000 1.056 75 I CA -0.805 60.453 61.300 -0.070 0.000 1.057 75 I CB 1.396 39.209 38.000 -0.311 0.000 1.240 75 I HN 0.186 nan 8.210 nan 0.000 0.423 76 F N 5.562 125.341 119.950 -0.285 0.000 2.427 76 F HA 0.494 5.021 4.527 0.000 0.000 0.346 76 F C 0.016 175.356 175.800 -0.767 0.000 1.120 76 F CA -0.736 57.025 58.000 -0.398 0.000 1.033 76 F CB 1.743 40.500 39.000 -0.406 0.000 1.126 76 F HN -0.040 nan 8.300 nan 0.000 0.462 77 V N 5.185 124.787 119.914 -0.519 0.000 2.378 77 V HA 0.240 4.360 4.120 0.000 0.000 0.288 77 V C -0.039 175.870 176.094 -0.308 0.000 1.016 77 V CA -0.524 61.419 62.300 -0.596 0.000 0.840 77 V CB 1.181 32.775 31.823 -0.383 0.000 0.994 77 V HN 0.711 nan 8.190 nan 0.000 0.431 78 F N 1.046 121.046 119.950 0.083 0.000 2.695 78 F HA 0.215 4.742 4.527 0.000 0.000 0.303 78 F C 1.345 177.235 175.800 0.149 0.000 1.091 78 F CA -0.322 57.765 58.000 0.146 0.000 1.300 78 F CB 0.285 39.344 39.000 0.099 0.000 1.071 78 F HN 0.372 nan 8.300 nan 0.000 0.578 79 C N 1.663 121.115 119.300 0.254 0.000 2.657 79 C HA 0.297 4.757 4.460 0.000 0.000 0.404 79 C C 1.330 176.463 174.990 0.238 0.000 1.291 79 C CA -0.669 58.478 59.018 0.215 0.000 2.218 79 C CB 0.289 28.134 27.740 0.175 0.000 2.687 79 C HN 0.466 nan 8.230 nan 0.000 0.634 80 T N 0.413 115.050 114.554 0.137 0.000 2.849 80 T HA 0.239 4.589 4.350 0.000 0.000 0.284 80 T C 1.131 175.882 174.700 0.085 0.000 1.004 80 T CA -0.618 61.547 62.100 0.109 0.000 1.021 80 T CB 0.543 69.426 68.868 0.026 0.000 1.013 80 T HN 0.801 nan 8.240 nan 0.000 0.527 81 R N 0.795 121.350 120.500 0.091 0.000 2.152 81 R HA 0.054 4.394 4.340 0.000 0.000 0.232 81 R C 2.400 178.674 176.300 -0.045 0.000 1.117 81 R CA 1.225 57.354 56.100 0.048 0.000 0.981 81 R CB -1.246 29.086 30.300 0.054 0.000 0.870 81 R HN 0.713 nan 8.270 nan 0.000 0.451 82 G N 1.802 110.562 108.800 -0.067 0.000 2.433 82 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 82 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 82 G C 1.169 175.925 174.900 -0.240 0.000 1.186 82 G CA 0.797 45.821 45.100 -0.127 0.000 0.779 82 G HN 0.427 nan 8.290 nan 0.000 0.543 83 E N 0.357 120.385 120.200 -0.287 0.000 2.118 83 E HA -0.087 4.263 4.350 0.000 0.000 0.195 83 E C 2.557 178.882 176.600 -0.459 0.000 0.992 83 E CA 0.632 56.696 56.400 -0.560 0.000 0.804 83 E CB -0.272 29.205 29.700 -0.373 0.000 0.741 83 E HN 0.399 nan 8.360 nan 0.000 0.458 84 L N 0.717 121.819 121.223 -0.201 0.000 2.127 84 L HA -0.186 4.154 4.340 0.000 0.000 0.211 84 L C 2.452 179.248 176.870 -0.123 0.000 1.089 84 L CA 0.785 55.554 54.840 -0.118 0.000 0.757 84 L CB -0.345 41.654 42.059 -0.100 0.000 0.899 84 L HN 0.069 nan 8.230 nan 0.000 0.434 85 S N -0.017 115.589 115.700 -0.157 0.000 2.371 85 S HA -0.085 4.385 4.470 0.000 0.000 0.221 85 S C 1.841 176.359 174.600 -0.137 0.000 1.036 85 S CA 0.916 59.046 58.200 -0.117 0.000 0.965 85 S CB 0.051 63.193 63.200 -0.097 0.000 0.845 85 S HN 0.472 nan 8.310 nan 0.000 0.475 86 K N 0.724 120.957 120.400 -0.278 0.000 2.211 86 K HA -0.104 4.216 4.320 0.000 0.000 0.204 86 K C 0.663 177.211 176.600 -0.087 0.000 1.047 86 K CA 1.393 57.521 56.287 -0.266 0.000 0.935 86 K CB -0.446 31.774 32.500 -0.467 0.000 0.728 86 K HN 0.502 nan 8.250 nan 0.000 0.452 87 Y N 1.128 121.370 120.300 -0.095 0.000 2.571 87 Y HA 0.299 4.849 4.550 0.000 0.000 0.275 87 Y C -0.352 175.556 175.900 0.013 0.000 1.179 87 Y CA -1.007 57.061 58.100 -0.054 0.000 1.242 87 Y CB 0.240 38.577 38.460 -0.205 0.000 1.126 87 Y HN -0.049 nan 8.280 nan 0.000 0.524 88 R N 0.287 120.859 120.500 0.121 0.000 3.336 88 R HA -0.156 4.184 4.340 0.000 0.000 0.260 88 R C -0.415 175.913 176.300 0.046 0.000 1.032 88 R CA 0.775 56.918 56.100 0.072 0.000 0.693 88 R CB -2.184 28.170 30.300 0.091 0.000 1.134 88 R HN 0.303 nan 8.270 nan 0.000 0.433 89 V N -5.640 114.285 119.914 0.018 0.000 2.947 89 V HA 0.214 4.334 4.120 0.000 0.000 0.381 89 V C -2.067 173.988 176.094 -0.065 0.000 1.376 89 V CA -0.975 61.316 62.300 -0.016 0.000 1.292 89 V CB 1.330 33.158 31.823 0.008 0.000 1.295 89 V HN -0.098 nan 8.190 nan 0.000 0.617 90 P HA -0.102 nan 4.420 nan 0.000 0.221 90 P C 1.259 178.498 177.300 -0.102 0.000 1.145 90 P CA 1.692 64.744 63.100 -0.080 0.000 0.795 90 P CB -0.055 31.610 31.700 -0.059 0.000 0.775 91 N N -0.917 117.720 118.700 -0.104 0.000 2.336 91 N HA -0.004 4.736 4.740 0.000 0.000 0.189 91 N C 1.437 176.827 175.510 -0.200 0.000 1.113 91 N CA -0.084 52.894 53.050 -0.121 0.000 0.858 91 N CB -0.671 37.765 38.487 -0.084 0.000 0.970 91 N HN 0.051 nan 8.380 nan 0.000 0.471 92 L N 1.330 122.399 121.223 -0.256 0.000 1.965 92 L HA -0.235 4.105 4.340 0.000 0.000 0.226 92 L C 1.951 178.383 176.870 -0.729 0.000 1.083 92 L CA 1.682 56.236 54.840 -0.476 0.000 0.790 92 L CB -0.988 40.833 42.059 -0.397 0.000 0.898 92 L HN 0.055 nan 8.230 nan 0.000 0.439 93 L N -0.272 120.636 121.223 -0.524 0.000 2.089 93 L HA -0.275 4.065 4.340 0.000 0.000 0.213 93 L C 2.331 179.064 176.870 -0.228 0.000 1.079 93 L CA 1.895 56.504 54.840 -0.384 0.000 0.758 93 L CB -1.321 40.585 42.059 -0.256 0.000 0.891 93 L HN 0.427 nan 8.230 nan 0.000 0.433 94 D N -0.942 119.346 120.400 -0.187 0.000 2.149 94 D HA -0.086 4.554 4.640 0.000 0.000 0.201 94 D C 2.380 178.639 176.300 -0.068 0.000 0.972 94 D CA 0.840 54.781 54.000 -0.099 0.000 0.835 94 D CB 0.054 40.805 40.800 -0.081 0.000 0.966 94 D HN 0.287 nan 8.370 nan 0.000 0.476 95 L N 0.122 121.278 121.223 -0.111 0.000 2.012 95 L HA -0.209 4.131 4.340 0.000 0.000 0.210 95 L C 2.616 179.542 176.870 0.092 0.000 1.073 95 L CA 1.300 56.121 54.840 -0.031 0.000 0.748 95 L CB -0.995 41.028 42.059 -0.059 0.000 0.891 95 L HN 0.149 nan 8.230 nan 0.000 0.431 96 Y N 0.856 121.147 120.300 -0.016 0.000 2.114 96 Y HA -0.327 4.223 4.550 0.000 0.000 0.282 96 Y C 2.996 178.888 175.900 -0.013 0.000 1.165 96 Y CA 0.997 59.091 58.100 -0.010 0.000 1.148 96 Y CB -0.288 38.161 38.460 -0.019 0.000 0.972 96 Y HN 0.411 nan 8.280 nan 0.000 0.504 97 Q N 0.150 120.034 119.800 0.139 0.000 2.230 97 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 97 Q C 1.788 177.814 176.000 0.042 0.000 0.963 97 Q CA 0.995 56.835 55.803 0.062 0.000 0.866 97 Q CB -0.372 28.378 28.738 0.021 0.000 0.931 97 Q HN 0.612 nan 8.270 nan 0.000 0.452 98 Q N 0.079 119.904 119.800 0.043 0.000 2.230 98 Q HA -0.038 4.302 4.340 0.000 0.000 0.202 98 Q C 1.152 177.175 176.000 0.038 0.000 0.963 98 Q CA 0.858 56.679 55.803 0.029 0.000 0.866 98 Q CB 0.226 28.976 28.738 0.021 0.000 0.931 98 Q HN 0.344 nan 8.270 nan 0.000 0.452 99 C N -0.096 119.239 119.300 0.058 0.000 2.688 99 C HA 0.367 4.827 4.460 0.000 0.000 0.297 99 C C 1.308 176.324 174.990 0.043 0.000 1.308 99 C CA 0.128 59.178 59.018 0.052 0.000 1.726 99 C CB -0.771 27.009 27.740 0.068 0.000 1.982 99 C HN 0.742 nan 8.230 nan 0.000 0.604 100 G N 1.613 110.436 108.800 0.039 0.000 2.153 100 G HA2 -0.255 3.705 3.960 0.000 0.000 0.252 100 G HA3 -0.255 3.705 3.960 0.000 0.000 0.252 100 G C -0.096 174.823 174.900 0.031 0.000 0.994 100 G CA -0.032 45.087 45.100 0.030 0.000 0.698 100 G HN 0.613 nan 8.290 nan 0.000 0.521 101 I N 0.844 121.437 120.570 0.038 0.000 2.315 101 I HA 0.353 4.523 4.170 0.000 0.000 0.291 101 I C 0.401 176.535 176.117 0.028 0.000 1.006 101 I CA -1.229 60.086 61.300 0.025 0.000 1.265 101 I CB 1.022 39.013 38.000 -0.015 0.000 1.387 101 I HN -0.154 nan 8.210 nan 0.000 0.475 102 I N 5.873 126.459 120.570 0.027 0.000 2.517 102 I HA 0.028 4.198 4.170 0.000 0.000 0.285 102 I C 0.744 176.856 176.117 -0.008 0.000 1.106 102 I CA 0.665 61.955 61.300 -0.016 0.000 1.402 102 I CB 0.302 38.300 38.000 -0.004 0.000 1.399 102 I HN 0.506 nan 8.210 nan 0.000 0.535 103 T N 6.989 121.495 114.554 -0.080 0.000 2.799 103 T HA 0.351 4.701 4.350 0.000 0.000 0.286 103 T C -0.145 174.397 174.700 -0.264 0.000 0.973 103 T CA -0.321 61.752 62.100 -0.046 0.000 1.035 103 T CB 0.104 68.990 68.868 0.032 0.000 0.932 103 T HN 0.391 nan 8.240 nan 0.000 0.469 104 H N 2.914 121.736 119.070 -0.412 0.000 2.736 104 H HA 0.166 4.722 4.556 0.000 0.000 0.271 104 H C -0.330 174.753 175.328 -0.409 0.000 1.184 104 H CA -0.470 55.244 56.048 -0.557 0.000 1.378 104 H CB 0.577 29.622 29.762 -1.195 0.000 1.428 104 H HN 0.672 nan 8.280 nan 0.000 0.500 105 H N 4.093 122.923 119.070 -0.401 0.000 2.782 105 H HA 0.106 4.662 4.556 0.000 0.000 0.285 105 H C -0.569 174.503 175.328 -0.426 0.000 1.093 105 H CA -0.527 55.336 56.048 -0.308 0.000 1.410 105 H CB 0.400 30.042 29.762 -0.201 0.000 1.439 105 H HN 0.644 nan 8.280 nan 0.000 0.469 106 H N 6.298 125.482 119.070 0.189 0.000 2.569 106 H HA 0.188 4.744 4.556 0.000 0.000 0.247 106 H C -2.567 172.872 175.328 0.185 0.000 1.346 106 H CA -2.055 54.083 56.048 0.150 0.000 1.502 106 H CB 1.047 31.005 29.762 0.326 0.000 1.512 106 H HN 0.657 nan 8.280 nan 0.000 0.502 107 P HA 0.028 nan 4.420 nan 0.000 0.262 107 P C 0.026 177.404 177.300 0.129 0.000 1.182 107 P CA 0.623 63.774 63.100 0.085 0.000 0.761 107 P CB 0.806 32.463 31.700 -0.072 0.000 0.795 108 I N 1.885 122.543 120.570 0.148 0.000 2.499 108 I HA 0.391 4.561 4.170 0.000 0.000 0.288 108 I C 0.095 176.245 176.117 0.056 0.000 1.048 108 I CA -1.248 60.092 61.300 0.066 0.000 1.062 108 I CB 2.093 40.097 38.000 0.007 0.000 1.238 108 I HN 0.285 nan 8.210 nan 0.000 0.426 109 A N 4.690 127.524 122.820 0.023 0.000 2.548 109 A HA -0.002 4.318 4.320 0.000 0.000 0.247 109 A C 0.205 177.805 177.584 0.028 0.000 1.067 109 A CA 0.066 52.117 52.037 0.022 0.000 0.757 109 A CB -0.061 18.945 19.000 0.010 0.000 0.996 109 A HN 0.745 nan 8.150 nan 0.000 0.504 110 D N 2.090 122.515 120.400 0.041 0.000 2.581 110 D HA 0.211 4.851 4.640 0.000 0.000 0.238 110 D C 1.506 177.830 176.300 0.041 0.000 1.145 110 D CA 2.170 56.204 54.000 0.058 0.000 0.866 110 D CB 0.154 40.987 40.800 0.055 0.000 1.151 110 D HN 1.173 nan 8.370 nan 0.000 0.500 111 G N 2.461 111.283 108.800 0.038 0.000 2.320 111 G HA2 -0.223 3.737 3.960 0.000 0.000 0.242 111 G HA3 -0.223 3.737 3.960 0.000 0.000 0.242 111 G C 0.763 175.667 174.900 0.006 0.000 1.033 111 G CA 0.542 45.658 45.100 0.027 0.000 0.620 111 G HN 0.881 nan 8.290 nan 0.000 0.517 112 G N -0.561 108.236 108.800 -0.005 0.000 2.510 112 G HA2 0.742 4.702 3.960 0.000 0.000 0.280 112 G HA3 0.742 4.702 3.960 0.000 0.000 0.280 112 G C 0.202 175.050 174.900 -0.087 0.000 1.386 112 G CA 1.056 46.142 45.100 -0.024 0.000 1.047 112 G HN 1.539 nan 8.290 nan 0.000 0.527 113 T N -1.654 112.830 114.554 -0.116 0.000 2.896 113 T HA 0.710 5.060 4.350 0.000 0.000 0.297 113 T C -2.888 171.693 174.700 -0.198 0.000 1.108 113 T CA -1.365 60.558 62.100 -0.294 0.000 1.004 113 T CB 2.270 70.838 68.868 -0.500 0.000 1.159 113 T HN 0.507 nan 8.240 nan 0.000 0.499 114 P HA 0.310 nan 4.420 nan 0.000 0.274 114 P C -0.895 176.445 177.300 0.066 0.000 1.237 114 P CA -0.264 62.791 63.100 -0.074 0.000 0.793 114 P CB 0.441 32.085 31.700 -0.093 0.000 0.977 115 D N -0.308 120.126 120.400 0.057 0.000 2.329 115 D HA 0.113 4.753 4.640 0.000 0.000 0.246 115 D C 1.633 177.956 176.300 0.039 0.000 1.111 115 D CA -0.769 53.269 54.000 0.064 0.000 0.941 115 D CB 0.414 41.232 40.800 0.029 0.000 1.169 115 D HN 0.353 nan 8.370 nan 0.000 0.441 116 I N -1.632 118.930 120.570 -0.012 0.000 2.248 116 I HA -0.280 3.890 4.170 0.000 0.000 0.248 116 I C 2.042 178.120 176.117 -0.064 0.000 1.107 116 I CA 1.613 62.858 61.300 -0.091 0.000 1.373 116 I CB -0.785 37.129 38.000 -0.143 0.000 1.055 116 I HN 0.444 nan 8.210 nan 0.000 0.418 117 A N 0.650 123.453 122.820 -0.028 0.000 1.873 117 A HA -0.165 4.155 4.320 0.000 0.000 0.215 117 A C 2.554 180.137 177.584 -0.001 0.000 1.186 117 A CA 2.048 54.080 52.037 -0.009 0.000 0.616 117 A CB -0.831 18.171 19.000 0.003 0.000 0.823 117 A HN 0.480 nan 8.150 nan 0.000 0.442 118 S N -1.278 114.425 115.700 0.005 0.000 2.345 118 S HA -0.187 4.283 4.470 0.000 0.000 0.219 118 S C 2.089 176.665 174.600 -0.040 0.000 1.031 118 S CA 1.392 59.596 58.200 0.006 0.000 0.984 118 S CB -0.886 62.337 63.200 0.037 0.000 0.874 118 S HN 0.738 nan 8.310 nan 0.000 0.451 119 C N 0.985 120.273 119.300 -0.020 0.000 2.410 119 C HA -0.074 4.386 4.460 0.000 0.000 0.281 119 C C 3.066 178.030 174.990 -0.042 0.000 1.318 119 C CA 1.048 60.057 59.018 -0.014 0.000 1.776 119 C CB -2.001 25.782 27.740 0.071 0.000 1.942 119 C HN 0.821 nan 8.230 nan 0.000 0.508 120 C N 0.247 119.517 119.300 -0.050 0.000 2.466 120 C HA -0.020 4.440 4.460 0.000 0.000 0.278 120 C C 2.788 177.749 174.990 -0.047 0.000 1.288 120 C CA 1.349 60.347 59.018 -0.033 0.000 1.722 120 C CB -1.406 26.339 27.740 0.008 0.000 2.017 120 C HN 0.654 nan 8.230 nan 0.000 0.488 121 E N 0.641 120.812 120.200 -0.048 0.000 2.072 121 E HA -0.106 4.244 4.350 0.000 0.000 0.191 121 E C 2.005 178.553 176.600 -0.086 0.000 0.985 121 E CA 1.331 57.707 56.400 -0.039 0.000 0.801 121 E CB -0.355 29.337 29.700 -0.013 0.000 0.750 121 E HN 0.718 nan 8.360 nan 0.000 0.452 122 I N 0.666 121.121 120.570 -0.192 0.000 2.179 122 I HA -0.308 3.862 4.170 0.000 0.000 0.242 122 I C 2.488 178.521 176.117 -0.139 0.000 1.088 122 I CA 0.860 62.074 61.300 -0.143 0.000 1.357 122 I CB -0.289 37.639 38.000 -0.119 0.000 1.051 122 I HN 0.121 nan 8.210 nan 0.000 0.409 123 M N 0.232 119.697 119.600 -0.225 0.000 2.149 123 M HA -0.223 4.257 4.480 0.000 0.000 0.261 123 M C 2.133 178.174 176.300 -0.433 0.000 1.064 123 M CA 1.863 56.881 55.300 -0.470 0.000 1.102 123 M CB -1.161 30.971 32.600 -0.780 0.000 1.369 123 M HN 0.304 nan 8.290 nan 0.000 0.408 124 E N -0.436 119.641 120.200 -0.206 0.000 2.112 124 E HA -0.126 4.224 4.350 0.000 0.000 0.190 124 E C 1.935 178.564 176.600 0.049 0.000 0.979 124 E CA 0.732 57.106 56.400 -0.044 0.000 0.814 124 E CB -0.069 29.649 29.700 0.031 0.000 0.762 124 E HN 0.585 nan 8.360 nan 0.000 0.460 125 E N 0.885 121.160 120.200 0.125 0.000 2.110 125 E HA -0.157 4.193 4.350 0.000 0.000 0.193 125 E C 2.153 178.905 176.600 0.253 0.000 0.988 125 E CA 0.665 57.242 56.400 0.296 0.000 0.804 125 E CB -0.018 30.020 29.700 0.564 0.000 0.745 125 E HN 0.220 nan 8.360 nan 0.000 0.458 126 L N 0.567 121.795 121.223 0.007 0.000 2.027 126 L HA -0.174 4.166 4.340 0.000 0.000 0.206 126 L C 2.600 179.431 176.870 -0.065 0.000 1.074 126 L CA 1.308 56.024 54.840 -0.207 0.000 0.745 126 L CB -0.529 41.279 42.059 -0.418 0.000 0.898 126 L HN 0.153 nan 8.230 nan 0.000 0.433 127 T N -1.165 113.367 114.554 -0.037 0.000 2.720 127 T HA -0.198 4.152 4.350 0.000 0.000 0.268 127 T C 1.846 176.569 174.700 0.039 0.000 1.037 127 T CA 1.934 64.054 62.100 0.034 0.000 1.144 127 T CB -0.345 68.611 68.868 0.146 0.000 0.864 127 T HN 0.371 nan 8.240 nan 0.000 0.444 128 T N 1.291 115.887 114.554 0.069 0.000 2.684 128 T HA -0.163 4.187 4.350 0.000 0.000 0.267 128 T C 2.309 177.052 174.700 0.073 0.000 1.036 128 T CA 1.339 63.488 62.100 0.082 0.000 1.148 128 T CB -0.836 68.105 68.868 0.122 0.000 0.863 128 T HN 0.447 nan 8.240 nan 0.000 0.436 129 C N 0.754 120.112 119.300 0.097 0.000 2.429 129 C HA 0.049 4.509 4.460 0.000 0.000 0.277 129 C C 2.718 177.721 174.990 0.023 0.000 1.262 129 C CA 0.326 59.403 59.018 0.098 0.000 1.733 129 C CB -1.413 26.409 27.740 0.137 0.000 2.010 129 C HN 0.509 nan 8.230 nan 0.000 0.483 130 L N 1.337 122.546 121.223 -0.024 0.000 1.961 130 L HA -0.177 4.163 4.340 0.000 0.000 0.210 130 L C 2.718 179.429 176.870 -0.264 0.000 1.072 130 L CA 2.104 56.883 54.840 -0.102 0.000 0.749 130 L CB -0.837 41.173 42.059 -0.081 0.000 0.889 130 L HN 0.439 nan 8.230 nan 0.000 0.432 131 K N -0.266 120.014 120.400 -0.200 0.000 2.442 131 K HA -0.173 4.147 4.320 0.000 0.000 0.199 131 K C 0.763 177.204 176.600 -0.264 0.000 1.044 131 K CA 1.829 57.958 56.287 -0.263 0.000 0.941 131 K CB -0.317 32.133 32.500 -0.083 0.000 0.759 131 K HN 0.276 nan 8.250 nan 0.000 0.472 132 N N -0.070 118.551 118.700 -0.133 0.000 2.214 132 N HA 0.094 4.834 4.740 0.000 0.000 0.214 132 N C -1.147 174.488 175.510 0.208 0.000 1.132 132 N CA -0.313 52.787 53.050 0.083 0.000 0.856 132 N CB 0.088 38.636 38.487 0.102 0.000 1.020 132 N HN 0.181 nan 8.380 nan 0.000 0.509 133 Y N -0.333 120.002 120.300 0.058 0.000 3.108 133 Y HA -0.300 4.250 4.550 -0.000 0.000 0.208 133 Y C -0.152 175.783 175.900 0.059 0.000 1.245 133 Y CA 0.153 58.286 58.100 0.054 0.000 1.171 133 Y CB -1.864 36.619 38.460 0.039 0.000 1.331 133 Y HN 0.048 nan 8.280 nan 0.000 0.534 134 R N 1.439 122.024 120.500 0.140 0.000 2.265 134 R HA 0.280 4.620 4.340 0.000 0.000 0.319 134 R C 0.396 176.776 176.300 0.134 0.000 1.006 134 R CA -1.013 55.169 56.100 0.136 0.000 0.880 134 R CB 1.336 31.717 30.300 0.134 0.000 1.077 134 R HN 0.327 nan 8.270 nan 0.000 0.454 135 K N 2.038 122.515 120.400 0.128 0.000 2.412 135 K HA 0.049 4.369 4.320 0.000 0.000 0.284 135 K C -0.811 175.905 176.600 0.194 0.000 1.046 135 K CA 0.549 56.927 56.287 0.151 0.000 0.999 135 K CB 0.491 33.056 32.500 0.107 0.000 0.941 135 K HN 0.388 nan 8.250 nan 0.000 0.474 136 T N 4.670 119.372 114.554 0.246 0.000 2.893 136 T HA 0.481 4.831 4.350 0.000 0.000 0.291 136 T C -1.424 173.385 174.700 0.183 0.000 1.028 136 T CA -0.786 61.437 62.100 0.204 0.000 0.995 136 T CB 1.295 70.253 68.868 0.150 0.000 1.051 136 T HN 0.519 nan 8.240 nan 0.000 0.470 137 L N 3.703 124.986 121.223 0.101 0.000 2.401 137 L HA 0.833 5.173 4.340 0.000 0.000 0.266 137 L C -1.341 175.535 176.870 0.011 0.000 0.991 137 L CA -0.840 53.992 54.840 -0.014 0.000 0.818 137 L CB 1.576 43.614 42.059 -0.035 0.000 1.321 137 L HN 0.796 nan 8.230 nan 0.000 0.413 138 I N 1.213 121.768 120.570 -0.026 0.000 2.785 138 I HA 0.850 5.020 4.170 0.000 0.000 0.302 138 I C -1.543 174.607 176.117 0.056 0.000 1.069 138 I CA -0.400 60.882 61.300 -0.030 0.000 1.045 138 I CB 2.233 40.269 38.000 0.060 0.000 1.236 138 I HN 0.972 nan 8.210 nan 0.000 0.429 139 H N 2.046 121.058 119.070 -0.096 0.000 3.037 139 H HA 0.722 5.278 4.556 0.000 0.000 0.336 139 H C -1.316 174.081 175.328 0.115 0.000 1.323 139 H CA -0.109 55.956 56.048 0.028 0.000 1.159 139 H CB 1.089 30.849 29.762 -0.004 0.000 1.882 139 H HN 0.767 nan 8.280 nan 0.000 0.535 140 S N 0.738 116.696 115.700 0.430 0.000 4.302 140 S HA 0.207 4.677 4.470 0.000 0.000 0.218 140 S C 0.692 175.561 174.600 0.448 0.000 1.068 140 S CA -0.187 58.261 58.200 0.413 0.000 1.744 140 S CB 0.147 63.563 63.200 0.359 0.000 0.931 140 S HN 0.742 nan 8.310 nan 0.000 0.734 141 Y N 0.960 121.377 120.300 0.194 0.000 2.217 141 Y HA 0.349 4.899 4.550 0.000 0.000 0.286 141 Y C 2.246 178.171 175.900 0.041 0.000 1.117 141 Y CA 0.834 59.008 58.100 0.123 0.000 1.113 141 Y CB -0.443 38.083 38.460 0.109 0.000 1.053 141 Y HN 0.638 nan 8.280 nan 0.000 0.501 142 G N -0.597 108.088 108.800 -0.192 0.000 3.088 142 G HA2 0.219 4.179 3.960 0.000 0.000 0.217 142 G HA3 0.219 4.179 3.960 0.000 0.000 0.217 142 G C 0.615 175.447 174.900 -0.115 0.000 1.159 142 G CA 0.148 45.058 45.100 -0.317 0.000 0.760 142 G HN 0.744 nan 8.290 nan 0.000 0.550 143 G N -0.057 108.738 108.800 -0.009 0.000 2.290 143 G HA2 -0.048 3.912 3.960 0.000 0.000 0.270 143 G HA3 -0.048 3.912 3.960 0.000 0.000 0.270 143 G C 0.294 175.186 174.900 -0.014 0.000 0.891 143 G CA 0.634 45.744 45.100 0.015 0.000 1.321 143 G HN 1.024 nan 8.290 nan 0.000 0.425 144 L N -0.674 120.544 121.223 -0.009 0.000 5.014 144 L HA 0.392 4.732 4.340 0.000 0.000 0.507 144 L C 1.601 178.456 176.870 -0.026 0.000 0.848 144 L CA 1.958 56.784 54.840 -0.023 0.000 2.035 144 L CB -0.565 41.478 42.059 -0.027 0.000 1.926 144 L HN 0.645 nan 8.230 nan 0.000 0.609 145 G N -0.460 108.333 108.800 -0.011 0.000 2.727 145 G HA2 0.170 4.130 3.960 0.000 0.000 0.212 145 G HA3 0.170 4.130 3.960 0.000 0.000 0.212 145 G C 1.052 175.919 174.900 -0.055 0.000 2.076 145 G CA 0.301 45.385 45.100 -0.026 0.000 0.744 145 G HN 0.056 nan 8.290 nan 0.000 0.775 146 R N 0.505 120.981 120.500 -0.040 0.000 2.113 146 R HA -0.124 4.216 4.340 0.000 0.000 0.244 146 R C 2.949 179.142 176.300 -0.178 0.000 1.142 146 R CA 2.063 58.092 56.100 -0.119 0.000 0.953 146 R CB -0.556 29.718 30.300 -0.042 0.000 0.860 146 R HN 0.341 nan 8.270 nan 0.000 0.438 147 S N 0.310 116.020 115.700 0.018 0.000 2.353 147 S HA -0.197 4.273 4.470 0.000 0.000 0.222 147 S C 2.242 176.820 174.600 -0.036 0.000 1.035 147 S CA 1.535 59.797 58.200 0.104 0.000 1.025 147 S CB -0.423 62.899 63.200 0.203 0.000 0.902 147 S HN 0.469 nan 8.310 nan 0.000 0.440 148 C N 1.590 120.859 119.300 -0.051 0.000 2.425 148 C HA 0.008 4.468 4.460 0.000 0.000 0.277 148 C C 2.553 177.464 174.990 -0.131 0.000 1.280 148 C CA 0.445 59.414 59.018 -0.083 0.000 1.744 148 C CB -1.625 26.068 27.740 -0.078 0.000 1.989 148 C HN 0.617 nan 8.230 nan 0.000 0.491 149 L N 1.271 122.393 121.223 -0.167 0.000 2.093 149 L HA -0.027 4.313 4.340 0.000 0.000 0.208 149 L C 2.368 179.110 176.870 -0.213 0.000 1.085 149 L CA 1.898 56.620 54.840 -0.196 0.000 0.755 149 L CB -0.946 40.971 42.059 -0.236 0.000 0.904 149 L HN 0.179 nan 8.230 nan 0.000 0.435 150 V N 0.476 120.212 119.914 -0.297 0.000 2.307 150 V HA -0.217 3.903 4.120 0.000 0.000 0.245 150 V C 2.902 178.881 176.094 -0.192 0.000 1.045 150 V CA 1.600 63.717 62.300 -0.306 0.000 1.024 150 V CB -1.290 30.189 31.823 -0.574 0.000 0.651 150 V HN 0.636 nan 8.190 nan 0.000 0.449 151 A N 0.061 122.790 122.820 -0.150 0.000 1.877 151 A HA -0.144 4.176 4.320 0.000 0.000 0.216 151 A C 2.437 179.937 177.584 -0.140 0.000 1.186 151 A CA 2.139 54.102 52.037 -0.123 0.000 0.620 151 A CB -0.878 18.068 19.000 -0.089 0.000 0.822 151 A HN 0.576 nan 8.150 nan 0.000 0.443 152 A N -0.996 121.736 122.820 -0.148 0.000 1.940 152 A HA -0.216 4.104 4.320 0.000 0.000 0.219 152 A C 2.310 179.758 177.584 -0.227 0.000 1.176 152 A CA 1.812 53.750 52.037 -0.165 0.000 0.631 152 A CB -1.320 17.586 19.000 -0.157 0.000 0.814 152 A HN 0.613 nan 8.150 nan 0.000 0.446 153 C N -1.488 117.666 119.300 -0.244 0.000 2.429 153 C HA -0.047 4.413 4.460 0.000 0.000 0.277 153 C C 2.534 177.312 174.990 -0.354 0.000 1.262 153 C CA 1.060 59.822 59.018 -0.427 0.000 1.733 153 C CB -1.413 26.245 27.740 -0.137 0.000 2.010 153 C HN 0.705 nan 8.230 nan 0.000 0.483 154 L N 0.705 121.818 121.223 -0.182 0.000 2.042 154 L HA -0.134 4.206 4.340 0.000 0.000 0.210 154 L C 2.317 179.164 176.870 -0.038 0.000 1.076 154 L CA 1.871 56.657 54.840 -0.089 0.000 0.749 154 L CB -0.727 41.267 42.059 -0.109 0.000 0.893 154 L HN 0.314 nan 8.230 nan 0.000 0.432 155 L N -1.473 119.686 121.223 -0.105 0.000 1.989 155 L HA -0.263 4.077 4.340 0.000 0.000 0.211 155 L C 2.553 179.358 176.870 -0.108 0.000 1.071 155 L CA 1.190 55.973 54.840 -0.095 0.000 0.749 155 L CB -0.699 41.291 42.059 -0.114 0.000 0.890 155 L HN 0.294 nan 8.230 nan 0.000 0.431 156 L N -1.059 120.044 121.223 -0.200 0.000 2.081 156 L HA -0.291 4.049 4.340 0.000 0.000 0.212 156 L C 2.417 179.220 176.870 -0.112 0.000 1.080 156 L CA 1.843 56.545 54.840 -0.231 0.000 0.754 156 L CB -0.829 40.941 42.059 -0.481 0.000 0.893 156 L HN 0.211 nan 8.230 nan 0.000 0.433 157 Y N -0.894 119.288 120.300 -0.197 0.000 2.200 157 Y HA -0.183 4.367 4.550 0.000 0.000 0.290 157 Y C 2.221 178.106 175.900 -0.024 0.000 1.137 157 Y CA 1.483 59.564 58.100 -0.031 0.000 1.163 157 Y CB -0.048 38.426 38.460 0.024 0.000 0.988 157 Y HN 0.081 nan 8.280 nan 0.000 0.518 158 L N -0.893 120.348 121.223 0.030 0.000 2.179 158 L HA -0.031 4.309 4.340 0.000 0.000 0.208 158 L C 1.099 177.911 176.870 -0.096 0.000 1.096 158 L CA 0.873 55.682 54.840 -0.051 0.000 0.779 158 L CB -0.257 41.809 42.059 0.012 0.000 0.922 158 L HN 0.083 nan 8.230 nan 0.000 0.443 159 S N -1.067 114.584 115.700 -0.082 0.000 2.532 159 S HA 0.260 4.730 4.470 0.000 0.000 0.301 159 S C -0.221 174.334 174.600 -0.074 0.000 1.083 159 S CA -0.774 57.380 58.200 -0.076 0.000 1.025 159 S CB 1.443 64.603 63.200 -0.066 0.000 1.056 159 S HN 0.133 nan 8.310 nan 0.000 0.494 160 D N 1.513 121.876 120.400 -0.062 0.000 2.379 160 D HA 0.093 4.733 4.640 0.000 0.000 0.208 160 D C 1.551 177.828 176.300 -0.039 0.000 1.065 160 D CA 0.612 54.584 54.000 -0.048 0.000 0.848 160 D CB 0.143 40.917 40.800 -0.044 0.000 0.949 160 D HN 0.629 nan 8.370 nan 0.000 0.509 161 T N -1.910 112.619 114.554 -0.042 0.000 3.040 161 T HA 0.210 4.560 4.350 0.000 0.000 0.250 161 T C 0.870 175.545 174.700 -0.041 0.000 1.058 161 T CA -0.456 61.623 62.100 -0.036 0.000 0.988 161 T CB 0.267 69.116 68.868 -0.031 0.000 0.993 161 T HN 0.117 nan 8.240 nan 0.000 0.519 162 I N 2.759 123.297 120.570 -0.053 0.000 2.474 162 I HA 0.429 4.599 4.170 0.000 0.000 0.287 162 I C 0.205 176.279 176.117 -0.071 0.000 1.048 162 I CA -0.513 60.749 61.300 -0.062 0.000 1.383 162 I CB 1.325 39.279 38.000 -0.078 0.000 1.412 162 I HN 0.223 nan 8.210 nan 0.000 0.531 163 S N 7.590 123.252 115.700 -0.064 0.000 2.632 163 S HA 0.449 4.919 4.470 0.000 0.000 0.271 163 S C -1.799 172.734 174.600 -0.113 0.000 1.260 163 S CA -1.246 56.911 58.200 -0.072 0.000 1.010 163 S CB 1.517 64.693 63.200 -0.040 0.000 0.965 163 S HN 0.542 nan 8.310 nan 0.000 0.534 164 P HA -0.064 nan 4.420 nan 0.000 0.217 164 P C 1.042 178.248 177.300 -0.156 0.000 1.150 164 P CA 0.937 63.878 63.100 -0.264 0.000 0.832 164 P CB 0.066 31.397 31.700 -0.615 0.000 0.787 165 E N 0.194 120.349 120.200 -0.074 0.000 2.106 165 E HA -0.184 4.166 4.350 0.000 0.000 0.192 165 E C 1.951 178.542 176.600 -0.014 0.000 0.984 165 E CA 1.158 57.564 56.400 0.010 0.000 0.806 165 E CB -0.911 28.820 29.700 0.052 0.000 0.750 165 E HN 0.491 nan 8.360 nan 0.000 0.458 166 Q N 0.916 120.694 119.800 -0.038 0.000 2.046 166 Q HA 0.004 4.344 4.340 0.000 0.000 0.200 166 Q C 2.351 178.316 176.000 -0.057 0.000 0.975 166 Q CA 1.349 57.128 55.803 -0.040 0.000 0.836 166 Q CB -0.344 28.367 28.738 -0.045 0.000 0.896 166 Q HN 0.286 nan 8.270 nan 0.000 0.428 167 A N 1.523 124.293 122.820 -0.084 0.000 1.892 167 A HA -0.218 4.102 4.320 0.000 0.000 0.218 167 A C 2.117 179.646 177.584 -0.091 0.000 1.188 167 A CA 1.411 53.387 52.037 -0.103 0.000 0.631 167 A CB -0.811 18.104 19.000 -0.142 0.000 0.822 167 A HN 0.323 nan 8.150 nan 0.000 0.447 168 I N -0.402 120.117 120.570 -0.084 0.000 2.226 168 I HA -0.249 3.921 4.170 0.000 0.000 0.245 168 I C 1.963 178.052 176.117 -0.046 0.000 1.100 168 I CA 1.602 62.856 61.300 -0.077 0.000 1.374 168 I CB -0.453 37.515 38.000 -0.053 0.000 1.057 168 I HN 0.298 nan 8.210 nan 0.000 0.413 169 D N 0.417 120.801 120.400 -0.027 0.000 2.144 169 D HA -0.132 4.508 4.640 0.000 0.000 0.199 169 D C 2.374 178.660 176.300 -0.024 0.000 0.984 169 D CA 1.181 55.172 54.000 -0.014 0.000 0.834 169 D CB -0.047 40.749 40.800 -0.006 0.000 0.955 169 D HN 0.181 nan 8.370 nan 0.000 0.465 170 S N 0.505 116.183 115.700 -0.038 0.000 2.359 170 S HA -0.129 4.341 4.470 0.000 0.000 0.223 170 S C 1.944 176.522 174.600 -0.038 0.000 1.039 170 S CA 0.640 58.816 58.200 -0.041 0.000 1.042 170 S CB -0.149 63.016 63.200 -0.059 0.000 0.915 170 S HN 0.222 nan 8.310 nan 0.000 0.439 171 L N 1.327 122.519 121.223 -0.051 0.000 2.141 171 L HA 0.024 4.364 4.340 0.000 0.000 0.209 171 L C 2.495 179.344 176.870 -0.034 0.000 1.094 171 L CA 1.376 56.186 54.840 -0.049 0.000 0.763 171 L CB -1.249 40.768 42.059 -0.071 0.000 0.908 171 L HN 0.276 nan 8.230 nan 0.000 0.437 172 R N 0.117 120.600 120.500 -0.029 0.000 2.073 172 R HA -0.202 4.138 4.340 0.000 0.000 0.234 172 R C 1.862 178.158 176.300 -0.006 0.000 1.134 172 R CA 1.730 57.821 56.100 -0.014 0.000 0.952 172 R CB -0.626 29.672 30.300 -0.004 0.000 0.850 172 R HN 0.413 nan 8.270 nan 0.000 0.433 173 D N 0.568 120.966 120.400 -0.004 0.000 2.144 173 D HA -0.121 4.519 4.640 0.000 0.000 0.199 173 D C 1.929 178.236 176.300 0.011 0.000 0.984 173 D CA 0.636 54.640 54.000 0.006 0.000 0.834 173 D CB 0.103 40.908 40.800 0.008 0.000 0.955 173 D HN 0.064 nan 8.370 nan 0.000 0.465 174 L N -0.289 120.937 121.223 0.005 0.000 2.007 174 L HA 0.008 4.348 4.340 0.000 0.000 0.205 174 L C 1.875 178.745 176.870 0.000 0.000 1.073 174 L CA 1.178 56.024 54.840 0.010 0.000 0.744 174 L CB -0.160 41.898 42.059 -0.002 0.000 0.898 174 L HN 0.085 nan 8.230 nan 0.000 0.435 175 R N -0.355 120.137 120.500 -0.013 0.000 2.308 175 R HA 0.305 4.645 4.340 0.000 0.000 0.202 175 R C 0.352 176.644 176.300 -0.014 0.000 0.898 175 R CA 0.720 56.810 56.100 -0.017 0.000 1.046 175 R CB 0.676 30.960 30.300 -0.026 0.000 1.026 175 R HN 0.477 nan 8.270 nan 0.000 0.512 176 G N -0.144 108.650 108.800 -0.009 0.000 2.406 176 G HA2 -0.216 3.744 3.960 0.000 0.000 0.680 176 G HA3 -0.216 3.744 3.960 0.000 0.000 0.680 176 G C 0.527 175.426 174.900 -0.002 0.000 1.338 176 G CA -0.150 44.946 45.100 -0.006 0.000 0.941 176 G HN 0.000 nan 8.290 nan 0.000 0.633 177 S N -0.907 114.796 115.700 0.005 0.000 2.413 177 S HA -0.056 4.415 4.470 0.000 0.000 0.237 177 S C 2.207 176.819 174.600 0.021 0.000 1.044 177 S CA 2.372 60.581 58.200 0.015 0.000 1.024 177 S CB -0.312 62.898 63.200 0.017 0.000 0.829 177 S HN 2.239 nan 8.310 nan 0.000 0.475 178 G N 0.690 109.497 108.800 0.013 0.000 3.327 178 G HA2 0.560 4.520 3.960 0.000 0.000 0.240 178 G HA3 0.560 4.520 3.960 0.000 0.000 0.240 178 G C 0.749 175.649 174.900 0.001 0.000 1.222 178 G CA 0.212 45.322 45.100 0.017 0.000 0.871 178 G HN 0.757 nan 8.290 nan 0.000 0.525 179 A N 1.298 124.109 122.820 -0.015 0.000 3.335 179 A HA 0.143 4.463 4.320 0.000 0.000 0.166 179 A C 1.041 178.577 177.584 -0.080 0.000 0.723 179 A CA 0.240 52.249 52.037 -0.046 0.000 1.243 179 A CB -0.334 18.632 19.000 -0.056 0.000 0.875 179 A HN 0.204 nan 8.150 nan 0.000 0.508 180 I N 0.957 121.436 120.570 -0.153 0.000 2.992 180 I HA -0.096 4.074 4.170 0.000 0.000 0.309 180 I C 1.252 177.155 176.117 -0.355 0.000 1.170 180 I CA 0.729 61.864 61.300 -0.276 0.000 1.862 180 I CB -1.372 36.393 38.000 -0.392 0.000 1.579 180 I HN 0.603 nan 8.210 nan 0.000 0.885 181 Q N 3.434 123.176 119.800 -0.096 0.000 2.089 181 Q HA -0.020 4.320 4.340 0.000 0.000 0.195 181 Q C 1.055 177.285 176.000 0.383 0.000 0.963 181 Q CA 0.536 56.419 55.803 0.132 0.000 0.834 181 Q CB -0.790 28.003 28.738 0.091 0.000 0.906 181 Q HN 0.641 nan 8.270 nan 0.000 0.452 182 T N -0.718 113.971 114.554 0.225 0.000 2.913 182 T HA 0.277 4.627 4.350 0.000 0.000 0.297 182 T C 1.250 176.210 174.700 0.433 0.000 1.029 182 T CA -0.314 61.941 62.100 0.258 0.000 1.104 182 T CB 0.717 69.662 68.868 0.127 0.000 0.964 182 T HN 0.312 nan 8.240 nan 0.000 0.532 183 I N 0.445 121.182 120.570 0.279 0.000 2.335 183 I HA -0.020 4.150 4.170 0.000 0.000 0.251 183 I C 2.355 178.618 176.117 0.245 0.000 1.129 183 I CA 1.223 62.657 61.300 0.224 0.000 1.402 183 I CB -0.758 37.268 38.000 0.044 0.000 1.069 183 I HN 0.730 nan 8.210 nan 0.000 0.424 184 K N 0.413 120.918 120.400 0.175 0.000 2.044 184 K HA -0.254 4.066 4.320 0.000 0.000 0.210 184 K C 2.261 178.966 176.600 0.176 0.000 1.049 184 K CA 2.266 58.639 56.287 0.143 0.000 0.927 184 K CB -0.152 32.403 32.500 0.091 0.000 0.713 184 K HN 0.584 nan 8.250 nan 0.000 0.443 185 Q N -0.998 118.890 119.800 0.147 0.000 2.046 185 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 185 Q C 2.010 178.093 176.000 0.138 0.000 0.975 185 Q CA 1.767 57.612 55.803 0.070 0.000 0.836 185 Q CB -0.228 28.462 28.738 -0.079 0.000 0.896 185 Q HN 0.353 nan 8.270 nan 0.000 0.428 186 Y N 1.228 121.610 120.300 0.137 0.000 2.128 186 Y HA -0.259 4.291 4.550 0.000 0.000 0.284 186 Y C 1.915 178.005 175.900 0.316 0.000 1.154 186 Y CA 1.509 59.738 58.100 0.214 0.000 1.149 186 Y CB -0.656 37.889 38.460 0.142 0.000 0.976 186 Y HN 0.193 nan 8.280 nan 0.000 0.505 187 N N -1.176 117.745 118.700 0.368 0.000 2.061 187 N HA -0.307 4.433 4.740 0.000 0.000 0.193 187 N C 1.720 177.394 175.510 0.275 0.000 1.030 187 N CA 1.573 54.768 53.050 0.240 0.000 0.856 187 N CB -0.552 38.031 38.487 0.161 0.000 1.023 187 N HN 0.318 nan 8.380 nan 0.000 0.424 188 Y N 1.246 121.636 120.300 0.151 0.000 2.128 188 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 188 Y C 2.096 178.093 175.900 0.162 0.000 1.154 188 Y CA 1.171 59.346 58.100 0.124 0.000 1.149 188 Y CB -0.299 38.209 38.460 0.080 0.000 0.976 188 Y HN -0.001 nan 8.280 nan 0.000 0.505 189 L N -0.070 121.352 121.223 0.333 0.000 2.043 189 L HA -0.228 4.112 4.340 0.000 0.000 0.212 189 L C 0.590 177.471 176.870 0.018 0.000 1.075 189 L CA 1.572 56.491 54.840 0.131 0.000 0.752 189 L CB -1.086 40.967 42.059 -0.009 0.000 0.891 189 L HN 0.220 nan 8.230 nan 0.000 0.432 190 H N -0.508 118.611 119.070 0.082 0.000 2.652 190 H HA 0.213 4.769 4.556 -0.000 0.000 0.349 190 H C 1.142 176.483 175.328 0.023 0.000 1.099 190 H CA 0.428 56.508 56.048 0.054 0.000 1.417 190 H CB 0.451 30.249 29.762 0.060 0.000 1.457 190 H HN 0.257 nan 8.280 nan 0.000 0.568 191 E N 1.015 121.280 120.200 0.109 0.000 4.071 191 E HA -0.373 3.977 4.350 0.000 0.000 0.355 191 E C 0.278 176.856 176.600 -0.037 0.000 0.653 191 E CA 1.023 57.436 56.400 0.023 0.000 1.298 191 E CB -1.778 27.918 29.700 -0.006 0.000 1.712 191 E HN 0.529 nan 8.360 nan 0.000 0.416 192 F N 2.185 122.016 119.950 -0.199 0.000 2.075 192 F HA -0.004 4.523 4.527 0.000 0.000 0.297 192 F C 2.457 178.163 175.800 -0.155 0.000 1.113 192 F CA 2.356 60.195 58.000 -0.268 0.000 1.218 192 F CB -0.375 38.510 39.000 -0.191 0.000 0.984 192 F HN -0.014 nan 8.300 nan 0.000 0.472 193 R N 0.453 121.213 120.500 0.432 0.000 2.113 193 R HA -0.207 4.133 4.340 0.000 0.000 0.244 193 R C 1.959 178.276 176.300 0.028 0.000 1.142 193 R CA 1.884 58.152 56.100 0.280 0.000 0.953 193 R CB -0.960 29.433 30.300 0.157 0.000 0.860 193 R HN 0.420 nan 8.270 nan 0.000 0.438 194 D N 0.488 120.875 120.400 -0.021 0.000 2.117 194 D HA -0.108 4.532 4.640 0.000 0.000 0.198 194 D C 1.811 178.014 176.300 -0.161 0.000 0.982 194 D CA 1.140 55.096 54.000 -0.074 0.000 0.828 194 D CB -0.045 40.726 40.800 -0.048 0.000 0.967 194 D HN 0.253 nan 8.370 nan 0.000 0.464 195 K N 0.595 120.857 120.400 -0.231 0.000 2.097 195 K HA -0.079 4.241 4.320 0.000 0.000 0.206 195 K C 2.129 178.497 176.600 -0.387 0.000 1.049 195 K CA 0.289 56.399 56.287 -0.294 0.000 0.933 195 K CB -0.039 32.242 32.500 -0.366 0.000 0.717 195 K HN 0.095 nan 8.250 nan 0.000 0.442 196 L N 1.352 122.278 121.223 -0.495 0.000 1.976 196 L HA -0.144 4.196 4.340 0.000 0.000 0.209 196 L C 2.299 178.666 176.870 -0.838 0.000 1.071 196 L CA 1.998 56.483 54.840 -0.591 0.000 0.746 196 L CB -1.241 40.535 42.059 -0.473 0.000 0.890 196 L HN 0.164 nan 8.230 nan 0.000 0.432 197 A N 0.424 122.989 122.820 -0.424 0.000 1.971 197 A HA -0.222 4.098 4.320 0.000 0.000 0.222 197 A C 1.724 179.112 177.584 -0.327 0.000 1.182 197 A CA 1.705 53.594 52.037 -0.246 0.000 0.649 197 A CB -1.099 17.864 19.000 -0.062 0.000 0.818 197 A HN 0.623 nan 8.150 nan 0.000 0.458 198 A N -0.015 122.603 122.820 -0.337 0.000 3.046 198 A HA 0.319 4.639 4.320 0.000 0.000 0.259 198 A C 0.978 178.434 177.584 -0.212 0.000 1.843 198 A CA 0.063 51.980 52.037 -0.201 0.000 1.451 198 A CB -0.914 17.994 19.000 -0.154 0.000 1.025 198 A HN 0.699 nan 8.150 nan 0.000 0.625 199 H N 0.614 119.666 119.070 -0.029 0.000 2.337 199 H HA 0.167 4.723 4.556 0.000 0.000 0.311 199 H C 0.501 175.821 175.328 -0.012 0.000 1.054 199 H CA 0.433 56.469 56.048 -0.019 0.000 1.385 199 H CB -0.417 29.343 29.762 -0.003 0.000 1.437 199 H HN 0.421 nan 8.280 nan 0.000 0.553 200 L N 0.000 121.335 121.223 0.186 0.000 2.949 200 L HA 0.000 4.340 4.340 0.000 0.000 0.249 200 L CA 0.000 54.892 54.840 0.086 0.000 0.813 200 L CB 0.000 42.088 42.059 0.049 0.000 0.961 200 L HN 0.000 nan 8.230 nan 0.000 0.502