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 2o6w_1_A DATA FIRST_RESID 25 DATA SEQUENCE AXTNNLYRLE LERECVGCNL EGVNLPRENF GLKYRIPXXX SPLVTTPFGX DATA SEQUENCE DKAKPVDLTR ANLSNANLYQ SDLSSIILEN AILVETNLSE TDLENAILIG DATA SEQUENCE ANLQGANLEN ANLQGANLEN ANLRGAILTG VNLEETHLKG IETDKNTVWD 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.594 177.584 0.017 0.000 1.274 25 A CA 0.000 52.043 52.037 0.010 0.000 0.836 25 A CB 0.000 19.003 19.000 0.005 0.000 0.831 28 N N 1.113 119.844 118.700 0.051 0.000 2.188 28 N HA -0.097 4.702 4.740 0.098 0.000 0.184 28 N C 1.264 176.841 175.510 0.112 0.000 1.018 28 N CA 1.423 54.521 53.050 0.080 0.000 0.858 28 N CB -0.130 38.383 38.487 0.045 0.000 0.989 28 N HN 0.395 nan 8.380 nan 0.000 0.426 29 N N 1.348 120.089 118.700 0.069 0.000 2.120 29 N HA -0.081 4.718 4.740 0.098 0.000 0.188 29 N C 1.943 177.489 175.510 0.061 0.000 1.024 29 N CA 0.614 53.693 53.050 0.048 0.000 0.852 29 N CB -0.542 37.957 38.487 0.021 0.000 1.003 29 N HN 0.310 nan 8.380 nan 0.000 0.424 30 L N -0.498 120.776 121.223 0.084 0.000 2.131 30 L HA -0.182 4.217 4.340 0.098 0.000 0.210 30 L C 2.245 179.199 176.870 0.140 0.000 1.092 30 L CA 1.052 55.954 54.840 0.104 0.000 0.759 30 L CB -0.449 41.676 42.059 0.110 0.000 0.903 30 L HN 0.152 nan 8.230 nan 0.000 0.435 31 Y N 1.008 121.325 120.300 0.028 0.000 2.220 31 Y HA -0.171 4.438 4.550 0.098 0.000 0.291 31 Y C 2.725 178.640 175.900 0.025 0.000 1.129 31 Y CA 1.330 59.446 58.100 0.027 0.000 1.161 31 Y CB -0.130 38.341 38.460 0.019 0.000 0.997 31 Y HN -0.041 nan 8.280 nan 0.000 0.522 32 R N -0.285 120.247 120.500 0.054 0.000 2.120 32 R HA -0.149 4.250 4.340 0.098 0.000 0.234 32 R C 2.307 178.560 176.300 -0.078 0.000 1.123 32 R CA 1.586 57.663 56.100 -0.039 0.000 0.975 32 R CB -0.439 29.872 30.300 0.018 0.000 0.866 32 R HN 0.379 nan 8.270 nan 0.000 0.446 33 L N 0.101 121.300 121.223 -0.040 0.000 2.044 33 L HA -0.162 4.236 4.340 0.098 0.000 0.205 33 L C 2.467 179.348 176.870 0.019 0.000 1.075 33 L CA 1.285 56.105 54.840 -0.033 0.000 0.747 33 L CB -0.177 41.863 42.059 -0.031 0.000 0.903 33 L HN 0.136 nan 8.230 nan 0.000 0.435 34 E N -0.006 120.200 120.200 0.010 0.000 2.072 34 E HA -0.223 4.185 4.350 0.098 0.000 0.190 34 E C 1.862 178.403 176.600 -0.099 0.000 0.982 34 E CA 1.269 57.671 56.400 0.003 0.000 0.803 34 E CB 0.003 29.710 29.700 0.011 0.000 0.755 34 E HN 0.259 nan 8.360 nan 0.000 0.453 35 L N 0.106 121.169 121.223 -0.267 0.000 2.185 35 L HA 0.115 4.514 4.340 0.098 0.000 0.198 35 L C 1.640 178.395 176.870 -0.192 0.000 1.079 35 L CA 1.347 56.002 54.840 -0.307 0.000 0.780 35 L CB -0.190 41.471 42.059 -0.665 0.000 0.955 35 L HN -0.040 nan 8.230 nan 0.000 0.462 36 E N 0.551 120.637 120.200 -0.191 0.000 2.482 36 E HA -0.003 4.406 4.350 0.098 0.000 0.196 36 E C 0.053 176.617 176.600 -0.061 0.000 1.047 36 E CA 0.066 56.406 56.400 -0.100 0.000 0.869 36 E CB -0.008 29.646 29.700 -0.077 0.000 0.836 36 E HN 0.325 nan 8.360 nan 0.000 0.520 37 R N 0.777 121.244 120.500 -0.054 0.000 3.422 37 R HA -0.204 4.194 4.340 0.098 0.000 0.267 37 R C -0.200 176.078 176.300 -0.038 0.000 1.074 37 R CA 1.245 57.331 56.100 -0.022 0.000 0.718 37 R CB -2.459 27.837 30.300 -0.007 0.000 1.157 37 R HN 0.453 nan 8.270 nan 0.000 0.440 38 E N -2.147 118.020 120.200 -0.056 0.000 2.429 38 E HA 0.576 4.985 4.350 0.098 0.000 0.280 38 E C -0.765 175.793 176.600 -0.069 0.000 1.068 38 E CA -0.722 55.642 56.400 -0.061 0.000 0.837 38 E CB 1.488 31.163 29.700 -0.040 0.000 1.357 38 E HN 0.121 nan 8.360 nan 0.000 0.455 39 C N 1.912 121.171 119.300 -0.068 0.000 2.706 39 C HA 0.256 4.775 4.460 0.098 0.000 0.265 39 C C -0.803 174.157 174.990 -0.051 0.000 1.413 39 C CA -0.328 58.654 59.018 -0.059 0.000 0.938 39 C CB -0.644 27.045 27.740 -0.086 0.000 1.889 39 C HN 0.618 nan 8.230 nan 0.000 0.702 40 V N 1.918 121.809 119.914 -0.038 0.000 2.617 40 V HA 0.339 4.518 4.120 0.098 0.000 0.304 40 V C 1.745 177.824 176.094 -0.024 0.000 1.040 40 V CA 2.435 64.717 62.300 -0.030 0.000 1.149 40 V CB 0.650 32.460 31.823 -0.022 0.000 0.914 40 V HN 1.160 nan 8.190 nan 0.000 0.487 41 G N 3.266 112.052 108.800 -0.024 0.000 2.196 41 G HA2 -0.303 3.716 3.960 0.098 0.000 0.268 41 G HA3 -0.303 3.716 3.960 0.098 0.000 0.268 41 G C 0.491 175.380 174.900 -0.018 0.000 0.975 41 G CA 0.179 45.267 45.100 -0.018 0.000 0.648 41 G HN 0.804 nan 8.290 nan 0.000 0.538 42 C N 0.870 120.156 119.300 -0.024 0.000 2.703 42 C HA 0.341 4.859 4.460 0.098 0.000 0.411 42 C C 0.822 175.800 174.990 -0.020 0.000 1.290 42 C CA -0.419 58.586 59.018 -0.021 0.000 2.054 42 C CB 0.296 28.018 27.740 -0.030 0.000 2.732 42 C HN 0.525 nan 8.230 nan 0.000 0.650 43 N N 2.338 121.030 118.700 -0.014 0.000 2.527 43 N HA 0.333 5.132 4.740 0.098 0.000 0.236 43 N C -0.458 175.046 175.510 -0.010 0.000 0.999 43 N CA -0.065 52.978 53.050 -0.011 0.000 0.935 43 N CB 0.922 39.405 38.487 -0.006 0.000 1.132 43 N HN 0.559 nan 8.380 nan 0.000 0.511 44 L N 1.517 122.731 121.223 -0.015 0.000 3.218 44 L HA 0.269 4.668 4.340 0.098 0.000 0.279 44 L C -0.178 176.690 176.870 -0.005 0.000 1.287 44 L CA -0.401 54.432 54.840 -0.011 0.000 1.024 44 L CB 0.070 42.114 42.059 -0.026 0.000 1.409 44 L HN 0.136 nan 8.230 nan 0.000 0.580 45 E N 0.939 121.137 120.200 -0.004 0.000 2.465 45 E HA 0.277 4.685 4.350 0.098 0.000 0.260 45 E C 1.345 177.947 176.600 0.004 0.000 0.980 45 E CA 0.893 57.292 56.400 -0.001 0.000 0.927 45 E CB 0.285 29.983 29.700 -0.002 0.000 0.934 45 E HN 0.372 nan 8.360 nan 0.000 0.459 46 G N 1.517 110.321 108.800 0.007 0.000 2.175 46 G HA2 -0.313 3.706 3.960 0.098 0.000 0.265 46 G HA3 -0.313 3.706 3.960 0.098 0.000 0.265 46 G C 0.459 175.369 174.900 0.017 0.000 0.979 46 G CA 0.313 45.419 45.100 0.010 0.000 0.663 46 G HN 0.788 nan 8.290 nan 0.000 0.533 47 V N -1.957 117.970 119.914 0.022 0.000 2.963 47 V HA 0.619 4.797 4.120 0.098 0.000 0.306 47 V C 0.499 176.620 176.094 0.044 0.000 1.077 47 V CA -0.299 62.020 62.300 0.032 0.000 1.124 47 V CB 1.589 33.434 31.823 0.036 0.000 0.987 47 V HN 0.329 nan 8.190 nan 0.000 0.487 48 N N 2.966 121.696 118.700 0.050 0.000 2.699 48 N HA 0.456 5.255 4.740 0.098 0.000 0.232 48 N C -0.654 174.903 175.510 0.078 0.000 1.027 48 N CA -0.346 52.739 53.050 0.058 0.000 0.920 48 N CB 0.294 38.807 38.487 0.043 0.000 1.148 48 N HN 0.820 nan 8.380 nan 0.000 0.509 49 L N 4.404 125.689 121.223 0.104 0.000 2.960 49 L HA 0.418 4.817 4.340 0.098 0.000 0.274 49 L C -2.197 174.742 176.870 0.115 0.000 1.327 49 L CA -1.378 53.542 54.840 0.134 0.000 0.860 49 L CB 0.835 43.035 42.059 0.236 0.000 1.239 49 L HN 0.331 nan 8.230 nan 0.000 0.551 50 P HA 0.139 nan 4.420 nan 0.000 0.276 50 P C -0.191 177.121 177.300 0.020 0.000 1.244 50 P CA -0.113 63.043 63.100 0.094 0.000 0.801 50 P CB 0.762 32.558 31.700 0.160 0.000 1.006 51 R N -1.135 119.344 120.500 -0.035 0.000 3.516 51 R HA -0.124 4.275 4.340 0.098 0.000 0.271 51 R C 0.222 176.442 176.300 -0.134 0.000 1.098 51 R CA 0.729 56.773 56.100 -0.094 0.000 0.732 51 R CB -1.236 29.027 30.300 -0.062 0.000 1.152 51 R HN 0.587 nan 8.270 nan 0.000 0.455 52 E N 0.456 120.541 120.200 -0.191 0.000 2.239 52 E HA 0.245 4.654 4.350 0.098 0.000 0.261 52 E C -0.294 176.025 176.600 -0.470 0.000 1.016 52 E CA -0.958 55.205 56.400 -0.394 0.000 0.882 52 E CB 0.915 30.236 29.700 -0.631 0.000 1.190 52 E HN 0.049 nan 8.360 nan 0.000 0.415 53 N N 1.062 119.416 118.700 -0.576 0.000 2.626 53 N HA 0.191 4.990 4.740 0.098 0.000 0.242 53 N C -1.376 173.896 175.510 -0.398 0.000 1.005 53 N CA -0.197 52.638 53.050 -0.358 0.000 0.905 53 N CB -0.172 38.211 38.487 -0.173 0.000 1.128 53 N HN 0.322 nan 8.380 nan 0.000 0.512 54 F N 0.854 120.807 119.950 0.005 0.000 2.791 54 F HA 0.456 5.041 4.527 0.097 0.000 0.308 54 F C 1.392 177.190 175.800 -0.002 0.000 1.138 54 F CA -0.732 57.267 58.000 -0.001 0.000 1.294 54 F CB 0.915 39.913 39.000 -0.003 0.000 0.975 54 F HN 0.397 nan 8.300 nan 0.000 0.512 55 G N -0.070 108.800 108.800 0.118 0.000 2.820 55 G HA2 0.554 4.573 3.960 0.098 0.000 0.291 55 G HA3 0.554 4.573 3.960 0.098 0.000 0.291 55 G C -0.003 174.915 174.900 0.029 0.000 1.323 55 G CA -0.495 44.647 45.100 0.070 0.000 1.055 55 G HN 0.171 nan 8.290 nan 0.000 0.520 56 L N -0.231 120.984 121.223 -0.013 0.000 2.818 56 L HA 0.271 4.669 4.340 0.098 0.000 0.243 56 L C 2.042 178.837 176.870 -0.125 0.000 1.185 56 L CA 0.079 54.891 54.840 -0.046 0.000 0.988 56 L CB 0.321 42.357 42.059 -0.038 0.000 1.292 56 L HN 0.506 nan 8.230 nan 0.000 0.519 57 K N -0.543 119.743 120.400 -0.190 0.000 2.168 57 K HA 0.129 4.508 4.320 0.098 0.000 0.201 57 K C -0.247 175.952 176.600 -0.668 0.000 1.049 57 K CA 0.891 56.883 56.287 -0.493 0.000 0.974 57 K CB 0.448 32.553 32.500 -0.658 0.000 0.792 57 K HN 0.033 nan 8.250 nan 0.000 0.463 58 Y N -0.053 120.205 120.300 -0.070 0.000 2.698 58 Y HA 0.406 5.014 4.550 0.097 0.000 0.332 58 Y C -0.577 175.288 175.900 -0.059 0.000 1.119 58 Y CA -1.457 56.595 58.100 -0.080 0.000 1.109 58 Y CB 1.423 39.831 38.460 -0.088 0.000 1.308 58 Y HN -0.154 nan 8.280 nan 0.000 0.499 59 R N 0.101 120.687 120.500 0.142 0.000 2.604 59 R HA 0.718 5.117 4.340 0.098 0.000 0.270 59 R C -2.456 173.869 176.300 0.042 0.000 1.052 59 R CA -0.787 55.350 56.100 0.062 0.000 0.902 59 R CB 1.260 31.586 30.300 0.043 0.000 1.233 59 R HN 0.501 nan 8.270 nan 0.000 0.455 60 I N 3.689 124.266 120.570 0.012 0.000 2.371 60 I HA 0.335 4.564 4.170 0.098 0.000 0.282 60 I C -1.523 174.596 176.117 0.004 0.000 1.031 60 I CA -1.758 59.541 61.300 -0.002 0.000 1.180 60 I CB 1.098 39.082 38.000 -0.027 0.000 1.336 60 I HN 0.643 nan 8.210 nan 0.000 0.467 66 P HA 0.192 nan 4.420 nan 0.000 0.247 66 P C 0.676 177.942 177.300 -0.058 0.000 1.225 66 P CA 0.125 63.197 63.100 -0.046 0.000 0.768 66 P CB 0.061 31.732 31.700 -0.048 0.000 1.020 67 L N -0.864 120.331 121.223 -0.045 0.000 2.640 67 L HA 0.097 4.496 4.340 0.098 0.000 0.230 67 L C 1.660 178.506 176.870 -0.040 0.000 1.123 67 L CA 0.024 54.834 54.840 -0.050 0.000 0.900 67 L CB 0.281 42.317 42.059 -0.037 0.000 1.146 67 L HN -0.247 nan 8.230 nan 0.000 0.484 68 V N -1.188 118.710 119.914 -0.028 0.000 3.592 68 V HA -0.080 4.099 4.120 0.098 0.000 0.272 68 V C 1.409 177.497 176.094 -0.009 0.000 1.228 68 V CA 0.518 62.813 62.300 -0.007 0.000 1.173 68 V CB -0.891 30.933 31.823 0.003 0.000 0.873 68 V HN 0.382 nan 8.190 nan 0.000 0.476 69 T N 1.414 115.940 114.554 -0.048 0.000 2.822 69 T HA 0.129 4.538 4.350 0.098 0.000 0.288 69 T C 0.099 174.784 174.700 -0.026 0.000 0.991 69 T CA 1.174 63.231 62.100 -0.071 0.000 1.176 69 T CB 0.086 68.831 68.868 -0.204 0.000 0.951 69 T HN 0.601 nan 8.240 nan 0.000 0.526 70 T N 5.969 120.554 114.554 0.053 0.000 2.956 70 T HA 0.590 4.999 4.350 0.098 0.000 0.312 70 T C -2.130 172.600 174.700 0.051 0.000 1.151 70 T CA -1.531 60.602 62.100 0.055 0.000 1.024 70 T CB 2.055 70.983 68.868 0.101 0.000 1.140 70 T HN 0.402 nan 8.240 nan 0.000 0.473 71 P HA 0.156 nan 4.420 nan 0.000 0.226 71 P C 0.319 177.465 177.300 -0.258 0.000 1.161 71 P CA 0.082 62.994 63.100 -0.313 0.000 0.804 71 P CB -0.015 31.377 31.700 -0.514 0.000 0.829 72 F N 1.596 121.561 119.950 0.024 0.000 2.572 72 F HA 0.423 5.009 4.527 0.099 0.000 0.370 72 F C 1.848 177.653 175.800 0.009 0.000 1.103 72 F CA 1.252 59.258 58.000 0.010 0.000 1.286 72 F CB -0.881 38.128 39.000 0.015 0.000 1.105 72 F HN 0.196 nan 8.300 nan 0.000 0.583 76 K N 1.779 122.185 120.400 0.010 0.000 2.606 76 K HA 0.717 5.095 4.320 0.098 0.000 0.196 76 K C -1.375 175.227 176.600 0.004 0.000 1.048 76 K CA -0.131 56.160 56.287 0.006 0.000 1.017 76 K CB 1.076 33.581 32.500 0.008 0.000 1.413 76 K HN 0.372 nan 8.250 nan 0.000 0.568 77 A N 2.738 125.558 122.820 -0.000 0.000 2.486 77 A HA 0.598 4.976 4.320 0.098 0.000 0.300 77 A C -1.312 176.271 177.584 -0.002 0.000 1.048 77 A CA -1.044 50.993 52.037 -0.000 0.000 0.696 77 A CB 0.880 19.880 19.000 -0.001 0.000 1.278 77 A HN 0.535 nan 8.150 nan 0.000 0.405 78 K N 2.208 122.608 120.400 -0.000 0.000 2.118 78 K HA 0.692 5.071 4.320 0.098 0.000 0.267 78 K C -2.693 173.909 176.600 0.003 0.000 0.991 78 K CA -1.636 54.651 56.287 -0.001 0.000 0.916 78 K CB 1.259 33.758 32.500 -0.003 0.000 1.041 78 K HN 0.390 nan 8.250 nan 0.000 0.455 79 P HA 0.009 nan 4.420 nan 0.000 0.279 79 P C -0.293 177.011 177.300 0.005 0.000 1.239 79 P CA -0.530 62.575 63.100 0.007 0.000 0.789 79 P CB 0.948 32.649 31.700 0.002 0.000 0.933 80 V N 3.304 123.227 119.914 0.016 0.000 2.599 80 V HA -0.018 4.160 4.120 0.098 0.000 0.300 80 V C 0.919 176.994 176.094 -0.032 0.000 1.034 80 V CA 0.688 62.984 62.300 -0.006 0.000 1.115 80 V CB -0.098 31.725 31.823 -0.000 0.000 0.934 80 V HN 0.588 nan 8.190 nan 0.000 0.485 81 D N 4.991 125.365 120.400 -0.044 0.000 2.373 81 D HA 0.351 5.050 4.640 0.098 0.000 0.227 81 D C -0.093 176.170 176.300 -0.062 0.000 1.091 81 D CA -0.208 53.767 54.000 -0.042 0.000 0.840 81 D CB 1.315 42.097 40.800 -0.030 0.000 1.060 81 D HN 0.463 nan 8.370 nan 0.000 0.502 82 L N 3.284 124.469 121.223 -0.064 0.000 3.209 82 L HA 0.164 4.563 4.340 0.098 0.000 0.279 82 L C 0.520 177.361 176.870 -0.049 0.000 1.301 82 L CA -0.294 54.501 54.840 -0.075 0.000 1.004 82 L CB 0.778 42.773 42.059 -0.106 0.000 1.402 82 L HN 0.190 nan 8.230 nan 0.000 0.577 83 T N 0.732 115.265 114.554 -0.035 0.000 2.934 83 T HA 0.041 4.450 4.350 0.098 0.000 0.306 83 T C 1.028 175.714 174.700 -0.024 0.000 1.042 83 T CA 0.196 62.282 62.100 -0.024 0.000 1.145 83 T CB 0.293 69.151 68.868 -0.018 0.000 0.982 83 T HN 0.433 nan 8.240 nan 0.000 0.544 84 R N -0.801 119.687 120.500 -0.019 0.000 3.946 84 R HA -0.216 4.183 4.340 0.098 0.000 0.329 84 R C 0.488 176.775 176.300 -0.021 0.000 1.209 84 R CA 0.602 56.692 56.100 -0.017 0.000 0.909 84 R CB -2.066 28.226 30.300 -0.014 0.000 1.355 84 R HN 0.770 nan 8.270 nan 0.000 0.539 85 A N 1.217 124.019 122.820 -0.029 0.000 2.351 85 A HA 0.341 4.720 4.320 0.098 0.000 0.257 85 A C 0.334 177.901 177.584 -0.028 0.000 1.087 85 A CA -0.298 51.719 52.037 -0.034 0.000 0.798 85 A CB 0.431 19.399 19.000 -0.053 0.000 1.033 85 A HN 0.236 nan 8.150 nan 0.000 0.488 86 N N 1.436 120.120 118.700 -0.026 0.000 2.476 86 N HA 0.416 5.215 4.740 0.098 0.000 0.257 86 N C -0.674 174.824 175.510 -0.020 0.000 0.970 86 N CA -0.213 52.825 53.050 -0.020 0.000 0.938 86 N CB 0.984 39.463 38.487 -0.014 0.000 1.144 86 N HN 0.543 nan 8.380 nan 0.000 0.500 87 L N 1.475 122.687 121.223 -0.019 0.000 3.014 87 L HA 0.266 4.664 4.340 0.098 0.000 0.263 87 L C 0.406 177.273 176.870 -0.006 0.000 1.207 87 L CA -0.145 54.686 54.840 -0.014 0.000 1.017 87 L CB 0.286 42.334 42.059 -0.019 0.000 1.360 87 L HN 0.330 nan 8.230 nan 0.000 0.560 88 S N 1.726 117.421 115.700 -0.007 0.000 2.626 88 S HA -0.065 4.463 4.470 0.098 0.000 0.303 88 S C 0.922 175.521 174.600 -0.001 0.000 1.256 88 S CA 0.237 58.434 58.200 -0.005 0.000 1.069 88 S CB -0.044 63.152 63.200 -0.007 0.000 0.807 88 S HN 0.550 nan 8.310 nan 0.000 0.500 89 N N -0.984 117.715 118.700 -0.001 0.000 2.778 89 N HA -0.211 4.587 4.740 0.098 0.000 0.249 89 N C 0.056 175.572 175.510 0.009 0.000 1.069 89 N CA 1.008 54.059 53.050 0.002 0.000 0.831 89 N CB -1.388 37.098 38.487 -0.001 0.000 1.142 89 N HN 0.750 nan 8.380 nan 0.000 0.573 90 A N 0.734 123.562 122.820 0.014 0.000 2.304 90 A HA 0.492 4.871 4.320 0.098 0.000 0.271 90 A C 0.559 178.166 177.584 0.038 0.000 1.091 90 A CA -0.146 51.906 52.037 0.025 0.000 0.812 90 A CB 0.563 19.577 19.000 0.024 0.000 1.056 90 A HN 0.268 nan 8.150 nan 0.000 0.489 91 N N 0.665 119.397 118.700 0.053 0.000 2.469 91 N HA 0.458 5.257 4.740 0.098 0.000 0.253 91 N C -0.618 174.957 175.510 0.107 0.000 0.970 91 N CA -0.264 52.831 53.050 0.075 0.000 0.940 91 N CB 0.498 39.024 38.487 0.065 0.000 1.128 91 N HN 0.469 nan 8.380 nan 0.000 0.503 92 L N 3.026 124.322 121.223 0.121 0.000 3.066 92 L HA 0.267 4.666 4.340 0.098 0.000 0.265 92 L C -0.149 176.797 176.870 0.126 0.000 1.232 92 L CA -0.738 54.180 54.840 0.129 0.000 1.031 92 L CB -0.357 41.772 42.059 0.118 0.000 1.379 92 L HN 0.529 nan 8.230 nan 0.000 0.563 93 Y N 2.721 123.036 120.300 0.026 0.000 2.944 93 Y HA -0.231 4.377 4.550 0.096 0.000 0.340 93 Y C 1.292 177.198 175.900 0.009 0.000 1.275 93 Y CA 0.577 58.685 58.100 0.013 0.000 1.590 93 Y CB 0.049 38.513 38.460 0.006 0.000 1.218 93 Y HN 0.339 nan 8.280 nan 0.000 0.576 94 Q N 2.049 121.478 119.800 -0.617 0.000 2.468 94 Q HA -0.284 4.114 4.340 0.098 0.000 0.256 94 Q C -0.187 175.670 176.000 -0.238 0.000 0.984 94 Q CA 1.026 56.512 55.803 -0.528 0.000 1.110 94 Q CB -1.536 26.751 28.738 -0.752 0.000 1.527 94 Q HN 0.627 nan 8.270 nan 0.000 0.535 95 S N 0.481 116.108 115.700 -0.122 0.000 2.586 95 S HA 0.196 4.725 4.470 0.098 0.000 0.274 95 S C -0.129 174.452 174.600 -0.031 0.000 1.281 95 S CA -0.706 57.456 58.200 -0.064 0.000 1.035 95 S CB 1.230 64.448 63.200 0.029 0.000 0.962 95 S HN 0.194 nan 8.310 nan 0.000 0.512 96 D N 1.816 122.195 120.400 -0.035 0.000 2.280 96 D HA 0.255 4.954 4.640 0.098 0.000 0.243 96 D C -0.284 176.061 176.300 0.076 0.000 1.129 96 D CA -0.177 53.832 54.000 0.015 0.000 0.848 96 D CB 0.517 41.330 40.800 0.022 0.000 1.107 96 D HN 0.410 nan 8.370 nan 0.000 0.471 97 L N 2.833 124.106 121.223 0.084 0.000 3.289 97 L HA 0.117 4.516 4.340 0.098 0.000 0.291 97 L C 0.645 177.555 176.870 0.066 0.000 1.279 97 L CA -0.474 54.433 54.840 0.112 0.000 1.025 97 L CB 0.350 42.470 42.059 0.101 0.000 1.413 97 L HN 0.259 nan 8.230 nan 0.000 0.593 98 S N -1.008 114.720 115.700 0.047 0.000 2.546 98 S HA 0.081 4.609 4.470 0.098 0.000 0.290 98 S C 1.104 175.712 174.600 0.014 0.000 1.290 98 S CA 0.133 58.344 58.200 0.018 0.000 1.069 98 S CB 0.979 64.173 63.200 -0.010 0.000 0.846 98 S HN 0.389 nan 8.310 nan 0.000 0.495 99 S N 0.569 116.274 115.700 0.008 0.000 3.380 99 S HA -0.198 4.331 4.470 0.098 0.000 0.300 99 S C 0.271 174.878 174.600 0.012 0.000 1.255 99 S CA 0.866 59.069 58.200 0.005 0.000 0.963 99 S CB -1.968 61.228 63.200 -0.006 0.000 1.106 99 S HN 0.865 nan 8.310 nan 0.000 0.629 100 I N 1.430 122.013 120.570 0.021 0.000 2.836 100 I HA 0.198 4.427 4.170 0.098 0.000 0.285 100 I C 0.343 176.462 176.117 0.004 0.000 1.174 100 I CA 0.032 61.342 61.300 0.017 0.000 1.405 100 I CB 0.477 38.493 38.000 0.027 0.000 1.385 100 I HN 0.213 nan 8.210 nan 0.000 0.594 101 I N 8.173 128.738 120.570 -0.008 0.000 2.337 101 I HA 0.179 4.408 4.170 0.098 0.000 0.285 101 I C -0.109 175.997 176.117 -0.019 0.000 1.041 101 I CA -0.140 61.154 61.300 -0.010 0.000 1.199 101 I CB 0.678 38.671 38.000 -0.012 0.000 1.370 101 I HN 0.499 nan 8.210 nan 0.000 0.470 102 L N 5.910 127.125 121.223 -0.012 0.000 3.154 102 L HA 0.291 4.689 4.340 0.098 0.000 0.266 102 L C 0.702 177.566 176.870 -0.011 0.000 1.300 102 L CA -0.098 54.732 54.840 -0.017 0.000 1.028 102 L CB 0.224 42.275 42.059 -0.014 0.000 1.412 102 L HN 0.587 nan 8.230 nan 0.000 0.564 103 E N 1.161 121.357 120.200 -0.008 0.000 2.415 103 E HA -0.067 4.342 4.350 0.098 0.000 0.263 103 E C 0.199 176.795 176.600 -0.007 0.000 0.995 103 E CA 0.261 56.659 56.400 -0.003 0.000 0.915 103 E CB 0.179 29.879 29.700 -0.001 0.000 0.951 103 E HN 0.384 nan 8.360 nan 0.000 0.449 104 N N 1.224 119.921 118.700 -0.005 0.000 2.693 104 N HA -0.283 4.516 4.740 0.098 0.000 0.249 104 N C -1.005 174.499 175.510 -0.011 0.000 1.119 104 N CA 0.137 53.182 53.050 -0.007 0.000 0.717 104 N CB -0.742 37.741 38.487 -0.006 0.000 1.071 104 N HN 0.466 nan 8.380 nan 0.000 0.555 105 A N 0.350 123.163 122.820 -0.013 0.000 2.302 105 A HA 0.653 5.031 4.320 0.098 0.000 0.285 105 A C 0.353 177.928 177.584 -0.015 0.000 1.105 105 A CA -0.291 51.736 52.037 -0.017 0.000 0.816 105 A CB 0.629 19.616 19.000 -0.021 0.000 1.067 105 A HN 0.293 nan 8.150 nan 0.000 0.489 106 I N 1.618 122.178 120.570 -0.016 0.000 2.312 106 I HA 0.245 4.474 4.170 0.098 0.000 0.290 106 I C -0.555 175.553 176.117 -0.014 0.000 1.008 106 I CA 0.151 61.443 61.300 -0.014 0.000 1.226 106 I CB 0.917 38.909 38.000 -0.013 0.000 1.371 106 I HN 0.478 nan 8.210 nan 0.000 0.468 107 L N 7.417 128.632 121.223 -0.014 0.000 3.059 107 L HA 0.312 4.711 4.340 0.098 0.000 0.298 107 L C -0.404 176.458 176.870 -0.013 0.000 1.304 107 L CA -0.372 54.461 54.840 -0.012 0.000 0.855 107 L CB 0.706 42.758 42.059 -0.011 0.000 1.266 107 L HN 0.299 nan 8.230 nan 0.000 0.572 108 V N 1.197 121.103 119.914 -0.013 0.000 2.485 108 V HA 0.004 4.183 4.120 0.098 0.000 0.287 108 V C 1.030 177.116 176.094 -0.013 0.000 1.022 108 V CA 0.347 62.638 62.300 -0.015 0.000 1.067 108 V CB 0.387 32.202 31.823 -0.013 0.000 0.967 108 V HN 0.705 nan 8.190 nan 0.000 0.479 109 E N 1.494 121.683 120.200 -0.017 0.000 2.722 109 E HA -0.187 4.221 4.350 0.098 0.000 0.265 109 E C 0.331 176.926 176.600 -0.008 0.000 1.081 109 E CA 0.749 57.140 56.400 -0.016 0.000 0.781 109 E CB -1.135 28.557 29.700 -0.014 0.000 1.372 109 E HN 0.843 nan 8.360 nan 0.000 0.423 110 T N 0.853 115.404 114.554 -0.006 0.000 2.907 110 T HA 0.166 4.575 4.350 0.098 0.000 0.298 110 T C 0.285 174.993 174.700 0.014 0.000 1.017 110 T CA -0.533 61.570 62.100 0.006 0.000 1.118 110 T CB 0.738 69.610 68.868 0.007 0.000 0.948 110 T HN 0.115 nan 8.240 nan 0.000 0.531 111 N N 2.874 121.593 118.700 0.031 0.000 2.521 111 N HA 0.168 4.967 4.740 0.098 0.000 0.236 111 N C -0.138 175.419 175.510 0.078 0.000 1.067 111 N CA -0.277 52.803 53.050 0.050 0.000 0.939 111 N CB -0.238 38.283 38.487 0.057 0.000 1.201 111 N HN 0.519 nan 8.380 nan 0.000 0.511 112 L N 1.537 122.797 121.223 0.061 0.000 2.965 112 L HA 0.224 4.623 4.340 0.098 0.000 0.254 112 L C 0.565 177.476 176.870 0.068 0.000 1.220 112 L CA -0.368 54.508 54.840 0.060 0.000 1.023 112 L CB -0.211 41.866 42.059 0.031 0.000 1.355 112 L HN 0.411 nan 8.230 nan 0.000 0.545 113 S N -0.342 115.429 115.700 0.119 0.000 2.562 113 S HA 0.092 4.621 4.470 0.098 0.000 0.281 113 S C 0.674 175.332 174.600 0.097 0.000 1.333 113 S CA -0.401 57.880 58.200 0.136 0.000 1.052 113 S CB 0.752 64.070 63.200 0.198 0.000 0.884 113 S HN 0.472 nan 8.310 nan 0.000 0.506 114 E N -0.734 119.487 120.200 0.034 0.000 2.722 114 E HA -0.209 4.200 4.350 0.098 0.000 0.265 114 E C 0.037 176.576 176.600 -0.102 0.000 1.081 114 E CA 0.990 57.358 56.400 -0.054 0.000 0.781 114 E CB -2.585 27.036 29.700 -0.132 0.000 1.372 114 E HN 1.002 nan 8.360 nan 0.000 0.423 115 T N -1.689 112.839 114.554 -0.044 0.000 2.918 115 T HA 0.342 4.751 4.350 0.098 0.000 0.283 115 T C -0.066 174.628 174.700 -0.010 0.000 1.001 115 T CA -0.936 61.145 62.100 -0.033 0.000 1.041 115 T CB 2.160 71.032 68.868 0.007 0.000 1.028 115 T HN 0.029 nan 8.240 nan 0.000 0.511 116 D N 1.314 121.715 120.400 0.001 0.000 2.412 116 D HA 0.247 4.946 4.640 0.098 0.000 0.224 116 D C -0.181 176.135 176.300 0.026 0.000 1.093 116 D CA -0.573 53.436 54.000 0.016 0.000 0.850 116 D CB 0.383 41.200 40.800 0.028 0.000 1.046 116 D HN 0.542 nan 8.370 nan 0.000 0.507 117 L N 3.447 124.684 121.223 0.024 0.000 3.062 117 L HA 0.225 4.624 4.340 0.098 0.000 0.255 117 L C 0.766 177.649 176.870 0.022 0.000 1.274 117 L CA -0.339 54.517 54.840 0.026 0.000 1.047 117 L CB 0.211 42.285 42.059 0.026 0.000 1.402 117 L HN 0.372 nan 8.230 nan 0.000 0.550 118 E N 1.109 121.319 120.200 0.017 0.000 2.415 118 E HA -0.090 4.318 4.350 0.098 0.000 0.263 118 E C 0.285 176.889 176.600 0.007 0.000 0.995 118 E CA 0.101 56.507 56.400 0.010 0.000 0.915 118 E CB 0.304 30.003 29.700 -0.001 0.000 0.951 118 E HN 0.264 nan 8.360 nan 0.000 0.449 119 N N 0.949 119.654 118.700 0.010 0.000 2.708 119 N HA -0.244 4.555 4.740 0.098 0.000 0.251 119 N C -0.784 174.733 175.510 0.013 0.000 1.123 119 N CA 1.000 54.055 53.050 0.008 0.000 0.739 119 N CB -1.704 36.780 38.487 -0.004 0.000 1.113 119 N HN 0.498 nan 8.380 nan 0.000 0.561 120 A N 0.291 123.122 122.820 0.019 0.000 2.332 120 A HA 0.591 4.970 4.320 0.098 0.000 0.258 120 A C 0.684 178.283 177.584 0.024 0.000 1.087 120 A CA -0.140 51.909 52.037 0.020 0.000 0.802 120 A CB 0.518 19.532 19.000 0.022 0.000 1.042 120 A HN 0.274 nan 8.150 nan 0.000 0.489 121 I N 1.651 122.232 120.570 0.019 0.000 2.330 121 I HA 0.201 4.429 4.170 0.098 0.000 0.286 121 I C -0.393 175.734 176.117 0.017 0.000 1.025 121 I CA 0.196 61.509 61.300 0.022 0.000 1.197 121 I CB 0.940 38.950 38.000 0.016 0.000 1.358 121 I HN 0.511 nan 8.210 nan 0.000 0.467 122 L N 7.323 128.558 121.223 0.022 0.000 3.141 122 L HA 0.409 4.808 4.340 0.098 0.000 0.267 122 L C 0.338 177.215 176.870 0.010 0.000 1.281 122 L CA -0.241 54.607 54.840 0.012 0.000 1.037 122 L CB 0.104 42.170 42.059 0.012 0.000 1.407 122 L HN 0.521 nan 8.230 nan 0.000 0.566 123 I N 1.321 121.900 120.570 0.015 0.000 2.741 123 I HA -0.030 4.199 4.170 0.098 0.000 0.288 123 I C 1.604 177.723 176.117 0.003 0.000 1.192 123 I CA 0.944 62.251 61.300 0.012 0.000 1.426 123 I CB 0.246 38.259 38.000 0.020 0.000 1.367 123 I HN 0.525 nan 8.210 nan 0.000 0.563 124 G N 4.461 113.259 108.800 -0.003 0.000 2.180 124 G HA2 -0.280 3.739 3.960 0.098 0.000 0.263 124 G HA3 -0.280 3.739 3.960 0.098 0.000 0.263 124 G C 0.485 175.382 174.900 -0.006 0.000 0.989 124 G CA 0.182 45.279 45.100 -0.005 0.000 0.692 124 G HN 1.015 nan 8.290 nan 0.000 0.526 125 A N -0.326 122.490 122.820 -0.006 0.000 2.445 125 A HA 0.530 4.909 4.320 0.098 0.000 0.242 125 A C 0.558 178.136 177.584 -0.010 0.000 1.075 125 A CA 0.504 52.536 52.037 -0.008 0.000 0.777 125 A CB 0.340 19.336 19.000 -0.007 0.000 1.013 125 A HN 0.732 nan 8.150 nan 0.000 0.493 126 N N 1.657 120.349 118.700 -0.012 0.000 2.589 126 N HA 0.367 5.165 4.740 0.098 0.000 0.232 126 N C -0.615 174.884 175.510 -0.018 0.000 1.015 126 N CA -0.215 52.827 53.050 -0.014 0.000 0.931 126 N CB 0.209 38.689 38.487 -0.012 0.000 1.150 126 N HN 0.501 nan 8.380 nan 0.000 0.512 127 L N 1.918 123.127 121.223 -0.023 0.000 2.928 127 L HA 0.290 4.689 4.340 0.098 0.000 0.246 127 L C 0.899 177.745 176.870 -0.040 0.000 1.239 127 L CA -0.228 54.594 54.840 -0.031 0.000 1.035 127 L CB -0.102 41.934 42.059 -0.038 0.000 1.360 127 L HN 0.487 nan 8.230 nan 0.000 0.529 128 Q N 1.087 120.867 119.800 -0.032 0.000 2.247 128 Q HA 0.115 4.513 4.340 0.098 0.000 0.288 128 Q C 1.342 177.320 176.000 -0.036 0.000 1.079 128 Q CA 1.081 56.864 55.803 -0.034 0.000 0.932 128 Q CB 0.382 29.106 28.738 -0.024 0.000 1.133 128 Q HN 0.494 nan 8.270 nan 0.000 0.377 129 G N 2.450 111.222 108.800 -0.047 0.000 2.166 129 G HA2 -0.338 3.681 3.960 0.098 0.000 0.260 129 G HA3 -0.338 3.681 3.960 0.098 0.000 0.260 129 G C 0.191 175.064 174.900 -0.045 0.000 0.986 129 G CA 0.130 45.203 45.100 -0.046 0.000 0.683 129 G HN 0.971 nan 8.290 nan 0.000 0.527 130 A N -0.310 122.480 122.820 -0.050 0.000 2.407 130 A HA 0.573 4.952 4.320 0.098 0.000 0.248 130 A C 0.450 178.005 177.584 -0.049 0.000 1.082 130 A CA 0.507 52.519 52.037 -0.041 0.000 0.785 130 A CB 0.382 19.359 19.000 -0.039 0.000 1.020 130 A HN 0.876 nan 8.150 nan 0.000 0.489 131 N N 1.168 119.851 118.700 -0.028 0.000 2.457 131 N HA 0.439 5.237 4.740 0.098 0.000 0.250 131 N C -0.711 174.793 175.510 -0.010 0.000 0.982 131 N CA -0.365 52.671 53.050 -0.024 0.000 0.941 131 N CB 0.524 39.007 38.487 -0.008 0.000 1.120 131 N HN 0.371 nan 8.380 nan 0.000 0.505 132 L N 1.952 123.158 121.223 -0.029 0.000 3.066 132 L HA 0.328 4.727 4.340 0.098 0.000 0.265 132 L C 0.605 177.474 176.870 -0.002 0.000 1.232 132 L CA -0.236 54.595 54.840 -0.014 0.000 1.031 132 L CB -0.383 41.654 42.059 -0.037 0.000 1.379 132 L HN 0.596 nan 8.230 nan 0.000 0.563 133 E N 1.380 121.584 120.200 0.007 0.000 2.558 133 E HA -0.136 4.273 4.350 0.098 0.000 0.255 133 E C 0.299 176.922 176.600 0.038 0.000 0.968 133 E CA 0.287 56.699 56.400 0.020 0.000 0.939 133 E CB 0.179 29.895 29.700 0.026 0.000 0.921 133 E HN 0.290 nan 8.360 nan 0.000 0.477 134 N N 0.840 119.559 118.700 0.032 0.000 2.708 134 N HA -0.243 4.556 4.740 0.098 0.000 0.251 134 N C -0.823 174.701 175.510 0.024 0.000 1.123 134 N CA 1.048 54.118 53.050 0.033 0.000 0.739 134 N CB -1.620 36.890 38.487 0.039 0.000 1.113 134 N HN 0.501 nan 8.380 nan 0.000 0.561 135 A N 0.457 123.291 122.820 0.022 0.000 2.351 135 A HA 0.466 4.845 4.320 0.098 0.000 0.257 135 A C 0.657 178.254 177.584 0.021 0.000 1.087 135 A CA -0.180 51.867 52.037 0.016 0.000 0.798 135 A CB 0.475 19.484 19.000 0.016 0.000 1.033 135 A HN 0.280 nan 8.150 nan 0.000 0.488 136 N N 0.770 119.481 118.700 0.018 0.000 2.437 136 N HA 0.422 5.220 4.740 0.098 0.000 0.259 136 N C -0.884 174.642 175.510 0.027 0.000 0.983 136 N CA -0.393 52.671 53.050 0.023 0.000 0.937 136 N CB 0.789 39.288 38.487 0.019 0.000 1.122 136 N HN 0.303 nan 8.380 nan 0.000 0.499 137 L N 2.196 123.440 121.223 0.035 0.000 3.110 137 L HA 0.324 4.723 4.340 0.098 0.000 0.266 137 L C 0.658 177.553 176.870 0.042 0.000 1.257 137 L CA -0.048 54.816 54.840 0.040 0.000 1.038 137 L CB -0.486 41.603 42.059 0.050 0.000 1.395 137 L HN 0.649 nan 8.230 nan 0.000 0.566 138 Q N 0.406 120.226 119.800 0.033 0.000 2.274 138 Q HA 0.291 4.690 4.340 0.098 0.000 0.280 138 Q C 1.365 177.380 176.000 0.025 0.000 1.047 138 Q CA 1.080 56.900 55.803 0.029 0.000 0.907 138 Q CB 0.389 29.138 28.738 0.020 0.000 1.171 138 Q HN 0.541 nan 8.270 nan 0.000 0.381 139 G N 2.384 111.200 108.800 0.028 0.000 2.175 139 G HA2 -0.348 3.670 3.960 0.098 0.000 0.265 139 G HA3 -0.348 3.670 3.960 0.098 0.000 0.265 139 G C 0.183 175.103 174.900 0.034 0.000 0.979 139 G CA 0.242 45.356 45.100 0.023 0.000 0.663 139 G HN 0.940 nan 8.290 nan 0.000 0.533 140 A N -0.396 122.452 122.820 0.046 0.000 2.351 140 A HA 0.607 4.986 4.320 0.098 0.000 0.257 140 A C 0.413 178.045 177.584 0.081 0.000 1.087 140 A CA 0.134 52.202 52.037 0.052 0.000 0.798 140 A CB 0.479 19.507 19.000 0.046 0.000 1.033 140 A HN 0.509 nan 8.150 nan 0.000 0.488 141 N N 1.291 120.039 118.700 0.080 0.000 2.469 141 N HA 0.429 5.227 4.740 0.098 0.000 0.253 141 N C -1.018 174.535 175.510 0.073 0.000 0.970 141 N CA -0.388 52.734 53.050 0.120 0.000 0.940 141 N CB 0.944 39.505 38.487 0.123 0.000 1.128 141 N HN 0.357 nan 8.380 nan 0.000 0.503 142 L N 2.253 123.505 121.223 0.048 0.000 3.110 142 L HA 0.314 4.712 4.340 0.098 0.000 0.266 142 L C 0.717 177.562 176.870 -0.043 0.000 1.257 142 L CA -0.198 54.647 54.840 0.009 0.000 1.038 142 L CB -0.339 41.732 42.059 0.021 0.000 1.395 142 L HN 0.555 nan 8.230 nan 0.000 0.566 143 E N 1.198 121.350 120.200 -0.080 0.000 2.558 143 E HA -0.113 4.295 4.350 0.098 0.000 0.255 143 E C 0.292 176.855 176.600 -0.061 0.000 0.968 143 E CA 0.274 56.592 56.400 -0.137 0.000 0.939 143 E CB 0.215 29.851 29.700 -0.108 0.000 0.921 143 E HN 0.313 nan 8.360 nan 0.000 0.477 144 N N 0.666 119.329 118.700 -0.061 0.000 2.778 144 N HA -0.235 4.563 4.740 0.098 0.000 0.249 144 N C -0.727 174.773 175.510 -0.016 0.000 1.069 144 N CA 1.052 54.085 53.050 -0.029 0.000 0.831 144 N CB -1.703 36.772 38.487 -0.019 0.000 1.142 144 N HN 0.495 nan 8.380 nan 0.000 0.573 145 A N 0.583 123.393 122.820 -0.016 0.000 2.407 145 A HA 0.404 4.782 4.320 0.098 0.000 0.248 145 A C 0.691 178.273 177.584 -0.004 0.000 1.082 145 A CA -0.064 51.968 52.037 -0.008 0.000 0.785 145 A CB 0.344 19.341 19.000 -0.006 0.000 1.020 145 A HN 0.269 nan 8.150 nan 0.000 0.489 146 N N 1.201 119.896 118.700 -0.008 0.000 2.439 146 N HA 0.369 5.168 4.740 0.098 0.000 0.249 146 N C -0.697 174.800 175.510 -0.022 0.000 1.003 146 N CA -0.371 52.674 53.050 -0.008 0.000 0.942 146 N CB 0.561 39.042 38.487 -0.010 0.000 1.115 146 N HN 0.341 nan 8.380 nan 0.000 0.505 147 L N 3.002 124.211 121.223 -0.023 0.000 2.872 147 L HA 0.343 4.742 4.340 0.098 0.000 0.245 147 L C 0.624 177.448 176.870 -0.076 0.000 1.211 147 L CA -0.082 54.717 54.840 -0.068 0.000 1.013 147 L CB -0.389 41.611 42.059 -0.098 0.000 1.326 147 L HN 0.407 nan 8.230 nan 0.000 0.525 148 R N 0.271 120.748 120.500 -0.040 0.000 2.458 148 R HA 0.317 4.716 4.340 0.098 0.000 0.303 148 R C 1.359 177.628 176.300 -0.051 0.000 1.013 148 R CA 0.778 56.859 56.100 -0.032 0.000 1.026 148 R CB 0.004 30.296 30.300 -0.014 0.000 0.948 148 R HN 0.417 nan 8.270 nan 0.000 0.417 149 G N 1.735 110.499 108.800 -0.060 0.000 2.189 149 G HA2 -0.372 3.646 3.960 0.098 0.000 0.267 149 G HA3 -0.372 3.646 3.960 0.098 0.000 0.267 149 G C 0.338 175.180 174.900 -0.096 0.000 0.975 149 G CA 0.246 45.307 45.100 -0.065 0.000 0.644 149 G HN 0.854 nan 8.290 nan 0.000 0.537 150 A N -0.151 122.590 122.820 -0.132 0.000 2.407 150 A HA 0.644 5.022 4.320 0.098 0.000 0.248 150 A C 0.334 177.789 177.584 -0.217 0.000 1.082 150 A CA 0.496 52.438 52.037 -0.158 0.000 0.785 150 A CB 0.358 19.254 19.000 -0.174 0.000 1.020 150 A HN 1.818 nan 8.150 nan 0.000 0.489 151 I N 0.779 121.245 120.570 -0.172 0.000 2.330 151 I HA 0.526 4.755 4.170 0.098 0.000 0.289 151 I C -0.703 175.301 176.117 -0.187 0.000 1.001 151 I CA -0.103 61.091 61.300 -0.177 0.000 1.193 151 I CB 1.028 38.970 38.000 -0.096 0.000 1.345 151 I HN 0.297 nan 8.210 nan 0.000 0.461 152 L N 6.115 127.178 121.223 -0.265 0.000 3.017 152 L HA 0.345 4.743 4.340 0.098 0.000 0.255 152 L C 0.568 177.408 176.870 -0.050 0.000 1.247 152 L CA 0.030 54.755 54.840 -0.192 0.000 1.038 152 L CB -0.217 41.633 42.059 -0.348 0.000 1.380 152 L HN 0.640 nan 8.230 nan 0.000 0.548 153 T N 0.666 115.203 114.554 -0.029 0.000 2.908 153 T HA 0.296 4.705 4.350 0.098 0.000 0.301 153 T C 1.399 176.121 174.700 0.037 0.000 1.019 153 T CA 0.876 62.992 62.100 0.026 0.000 1.152 153 T CB 0.660 69.537 68.868 0.016 0.000 0.966 153 T HN 0.633 nan 8.240 nan 0.000 0.540 154 G N 2.260 111.094 108.800 0.057 0.000 2.166 154 G HA2 -0.247 3.771 3.960 0.098 0.000 0.260 154 G HA3 -0.247 3.771 3.960 0.098 0.000 0.260 154 G C 0.284 175.215 174.900 0.052 0.000 0.986 154 G CA 0.108 45.239 45.100 0.051 0.000 0.683 154 G HN 0.774 nan 8.290 nan 0.000 0.527 155 V N 0.739 120.690 119.914 0.063 0.000 2.614 155 V HA 0.311 4.490 4.120 0.098 0.000 0.291 155 V C 0.812 176.950 176.094 0.072 0.000 1.049 155 V CA -0.224 62.113 62.300 0.062 0.000 1.038 155 V CB 1.560 33.422 31.823 0.065 0.000 0.980 155 V HN 0.456 nan 8.190 nan 0.000 0.481 156 N N 4.686 123.420 118.700 0.056 0.000 2.415 156 N HA 0.215 5.014 4.740 0.098 0.000 0.246 156 N C -0.099 175.448 175.510 0.063 0.000 1.078 156 N CA -0.021 53.061 53.050 0.053 0.000 0.942 156 N CB 0.377 38.886 38.487 0.038 0.000 1.140 156 N HN 0.628 nan 8.380 nan 0.000 0.501 157 L N 1.947 123.214 121.223 0.074 0.000 2.912 157 L HA 0.264 4.662 4.340 0.098 0.000 0.240 157 L C 0.696 177.602 176.870 0.059 0.000 1.262 157 L CA -0.185 54.704 54.840 0.083 0.000 1.058 157 L CB -0.229 41.898 42.059 0.113 0.000 1.383 157 L HN 0.531 nan 8.230 nan 0.000 0.512 158 E N 2.148 122.375 120.200 0.045 0.000 2.220 158 E HA -0.001 4.407 4.350 0.098 0.000 0.272 158 E C -0.138 176.481 176.600 0.032 0.000 1.099 158 E CA 0.056 56.476 56.400 0.033 0.000 0.907 158 E CB 0.223 29.937 29.700 0.025 0.000 1.022 158 E HN 0.305 nan 8.360 nan 0.000 0.428 159 E N 1.853 122.072 120.200 0.031 0.000 2.694 159 E HA -0.164 4.244 4.350 0.098 0.000 0.272 159 E C -0.940 175.689 176.600 0.048 0.000 1.040 159 E CA 0.599 57.016 56.400 0.029 0.000 0.809 159 E CB -1.436 28.272 29.700 0.013 0.000 1.389 159 E HN 0.430 nan 8.360 nan 0.000 0.413 160 T N 0.328 114.924 114.554 0.070 0.000 2.771 160 T HA 0.123 4.532 4.350 0.098 0.000 0.291 160 T C -0.128 174.661 174.700 0.149 0.000 0.954 160 T CA -0.374 61.785 62.100 0.098 0.000 1.045 160 T CB 0.777 69.702 68.868 0.095 0.000 0.917 160 T HN 0.207 nan 8.240 nan 0.000 0.484 161 H N 4.195 123.283 119.070 0.031 0.000 2.934 161 H HA 0.219 4.842 4.556 0.111 0.000 0.273 161 H C 0.276 175.628 175.328 0.041 0.000 1.121 161 H CA -0.406 55.659 56.048 0.028 0.000 1.451 161 H CB 0.292 30.066 29.762 0.021 0.000 1.469 161 H HN 0.509 nan 8.280 nan 0.000 0.476 162 L N 5.382 126.599 121.223 -0.010 0.000 2.818 162 L HA 0.141 4.540 4.340 0.098 0.000 0.243 162 L C 0.774 177.563 176.870 -0.134 0.000 1.185 162 L CA -0.140 54.673 54.840 -0.044 0.000 0.988 162 L CB 0.041 42.135 42.059 0.058 0.000 1.292 162 L HN 0.481 nan 8.230 nan 0.000 0.519 163 K N 1.309 121.498 120.400 -0.351 0.000 2.472 163 K HA 0.099 4.478 4.320 0.098 0.000 0.280 163 K C 1.199 177.694 176.600 -0.174 0.000 1.028 163 K CA 1.032 57.159 56.287 -0.266 0.000 1.045 163 K CB 0.368 32.642 32.500 -0.378 0.000 0.902 163 K HN 0.274 nan 8.250 nan 0.000 0.478 164 G N 4.023 112.776 108.800 -0.079 0.000 2.168 164 G HA2 -0.291 3.728 3.960 0.098 0.000 0.263 164 G HA3 -0.291 3.728 3.960 0.098 0.000 0.263 164 G C 0.365 175.251 174.900 -0.023 0.000 0.977 164 G CA 0.526 45.600 45.100 -0.044 0.000 0.659 164 G HN 0.834 nan 8.290 nan 0.000 0.533 165 I N -1.897 118.667 120.570 -0.011 0.000 2.993 165 I HA 0.583 4.812 4.170 0.098 0.000 0.286 165 I C 0.216 176.359 176.117 0.042 0.000 1.215 165 I CA -0.284 61.031 61.300 0.024 0.000 1.393 165 I CB 0.504 38.548 38.000 0.072 0.000 1.371 165 I HN 0.176 nan 8.210 nan 0.000 0.602 166 E N 3.331 123.556 120.200 0.041 0.000 2.183 166 E HA 0.542 4.951 4.350 0.098 0.000 0.271 166 E C -0.567 176.070 176.600 0.061 0.000 0.919 166 E CA -0.763 55.663 56.400 0.043 0.000 0.781 166 E CB 2.084 31.797 29.700 0.021 0.000 1.140 166 E HN 0.837 nan 8.360 nan 0.000 0.402 167 T N -0.606 113.995 114.554 0.079 0.000 2.804 167 T HA 0.659 5.068 4.350 0.098 0.000 0.290 167 T C -1.102 173.641 174.700 0.072 0.000 1.099 167 T CA -0.906 61.252 62.100 0.096 0.000 1.011 167 T CB 1.836 70.836 68.868 0.220 0.000 1.291 167 T HN 0.532 nan 8.240 nan 0.000 0.523 168 D N -1.397 119.046 120.400 0.071 0.000 2.768 168 D HA 0.230 4.929 4.640 0.098 0.000 0.327 168 D C 0.702 177.038 176.300 0.061 0.000 1.302 168 D CA -0.796 53.236 54.000 0.053 0.000 0.897 168 D CB 0.665 41.480 40.800 0.026 0.000 1.420 168 D HN 0.741 nan 8.370 nan 0.000 0.494 169 K N -0.237 120.190 120.400 0.045 0.000 2.280 169 K HA -0.056 4.323 4.320 0.098 0.000 0.202 169 K C 0.676 177.296 176.600 0.034 0.000 1.047 169 K CA 1.350 57.665 56.287 0.046 0.000 0.942 169 K CB -0.555 31.964 32.500 0.032 0.000 0.739 169 K HN 0.321 nan 8.250 nan 0.000 0.457 170 N N 0.351 119.060 118.700 0.015 0.000 2.446 170 N HA -0.025 4.773 4.740 0.098 0.000 0.179 170 N C -0.395 175.094 175.510 -0.036 0.000 1.054 170 N CA 0.399 53.444 53.050 -0.007 0.000 0.905 170 N CB 0.272 38.749 38.487 -0.015 0.000 0.973 170 N HN 0.074 nan 8.380 nan 0.000 0.448 171 T N 1.403 115.934 114.554 -0.039 0.000 2.853 171 T HA 0.151 4.560 4.350 0.098 0.000 0.298 171 T C -0.057 174.545 174.700 -0.164 0.000 0.978 171 T CA 0.014 62.027 62.100 -0.145 0.000 1.152 171 T CB 1.108 69.906 68.868 -0.116 0.000 0.914 171 T HN -0.205 nan 8.240 nan 0.000 0.539 172 V N 4.528 124.282 119.914 -0.268 0.000 2.398 172 V HA 0.288 4.467 4.120 0.098 0.000 0.286 172 V C -0.228 175.694 176.094 -0.287 0.000 1.026 172 V CA -0.632 61.572 62.300 -0.161 0.000 0.868 172 V CB 1.485 33.254 31.823 -0.090 0.000 0.982 172 V HN 1.051 nan 8.190 nan 0.000 0.443 173 W N 0.672 121.975 121.300 0.006 0.000 2.915 173 W HA 0.314 4.967 4.660 -0.011 0.000 0.276 173 W C 0.628 177.152 176.519 0.008 0.000 1.215 173 W CA -0.125 57.224 57.345 0.007 0.000 1.514 173 W CB 0.718 30.182 29.460 0.005 0.000 1.017 173 W HN 0.453 nan 8.180 nan 0.000 0.598 174 D N 0.000 120.522 120.400 0.203 0.000 6.856 174 D HA 0.000 4.699 4.640 0.098 0.000 0.175 174 D CA 0.000 54.075 54.000 0.124 0.000 0.868 174 D CB 0.000 40.868 40.800 0.113 0.000 0.688 174 D HN 0.000 nan 8.370 nan 0.000 0.683