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 2b0r_1_B DATA FIRST_RESID 35 DATA SEQUENCE RQVVTNGSPK VELQKDTYLV ENHVNCADPI TLSEGSIKNK VSVRCSQNSR DATA SEQUENCE IIVEQKVNSI FIENCVGCIF LVNGVISSIE IVNCDDIKLQ MTGIVPTISL DATA SEQUENCE DKSNKVNIYT SKEGKNVEVY SSKSSEMNLL FPXXXXXXWK ELAIPEQFVT DATA SEQUENCE KYNESKGKLE SMVS 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 35 R HA 0.000 nan 4.340 nan 0.000 0.208 35 R C 0.000 176.303 176.300 0.005 0.000 0.893 35 R CA 0.000 56.103 56.100 0.005 0.000 0.921 35 R CB 0.000 30.303 30.300 0.005 0.000 0.687 36 Q N 2.761 122.564 119.800 0.005 0.000 2.348 36 Q HA 0.307 4.647 4.340 0.000 0.000 0.265 36 Q C -0.412 175.591 176.000 0.006 0.000 0.998 36 Q CA -0.564 55.242 55.803 0.005 0.000 0.831 36 Q CB 2.014 30.754 28.738 0.004 0.000 1.251 36 Q HN 0.476 nan 8.270 nan 0.000 0.456 37 V N 1.500 121.419 119.914 0.008 0.000 2.686 37 V HA 0.514 4.634 4.120 0.000 0.000 0.295 37 V C -0.196 175.902 176.094 0.006 0.000 1.055 37 V CA -0.662 61.644 62.300 0.010 0.000 1.050 37 V CB 1.078 32.910 31.823 0.015 0.000 0.984 37 V HN 0.445 nan 8.190 nan 0.000 0.482 38 V N 5.203 125.120 119.914 0.006 0.000 2.350 38 V HA 0.402 4.522 4.120 0.000 0.000 0.276 38 V C 0.908 177.004 176.094 0.003 0.000 1.028 38 V CA 0.133 62.435 62.300 0.004 0.000 0.860 38 V CB 0.810 32.635 31.823 0.004 0.000 0.990 38 V HN 1.199 nan 8.190 nan 0.000 0.453 39 T N 1.324 115.876 114.554 -0.003 0.000 2.813 39 T HA 0.202 4.552 4.350 0.000 0.000 0.297 39 T C 0.648 175.344 174.700 -0.007 0.000 1.036 39 T CA -0.142 61.953 62.100 -0.009 0.000 1.044 39 T CB 0.660 69.515 68.868 -0.022 0.000 0.993 39 T HN 0.802 nan 8.240 nan 0.000 0.535 40 N N -1.010 117.685 118.700 -0.008 0.000 2.238 40 N HA 0.459 5.199 4.740 0.000 0.000 0.235 40 N C 0.320 175.824 175.510 -0.011 0.000 1.209 40 N CA -0.117 52.930 53.050 -0.004 0.000 0.879 40 N CB 0.920 39.410 38.487 0.005 0.000 1.136 40 N HN 1.124 nan 8.380 nan 0.000 0.517 41 G N -1.093 107.694 108.800 -0.022 0.000 2.344 41 G HA2 0.265 4.225 3.960 0.000 0.000 0.282 41 G HA3 0.265 4.225 3.960 0.000 0.000 0.282 41 G C -1.564 173.309 174.900 -0.046 0.000 1.281 41 G CA -0.510 44.574 45.100 -0.027 0.000 0.877 41 G HN 0.160 nan 8.290 nan 0.000 0.494 42 S N 1.205 116.876 115.700 -0.049 0.000 2.600 42 S HA 0.539 5.009 4.470 0.000 0.000 0.265 42 S C -2.497 172.025 174.600 -0.131 0.000 1.325 42 S CA -0.700 57.459 58.200 -0.069 0.000 1.002 42 S CB 0.941 64.114 63.200 -0.044 0.000 0.921 42 S HN 0.505 nan 8.310 nan 0.000 0.554 43 P HA 0.096 nan 4.420 nan 0.000 0.261 43 P C -0.486 176.698 177.300 -0.194 0.000 1.173 43 P CA 0.572 63.435 63.100 -0.394 0.000 0.760 43 P CB 0.255 31.810 31.700 -0.242 0.000 0.783 44 K N 1.330 121.626 120.400 -0.173 0.000 2.508 44 K HA 0.657 4.977 4.320 0.000 0.000 0.260 44 K C -1.559 175.184 176.600 0.240 0.000 0.949 44 K CA -0.944 55.375 56.287 0.054 0.000 0.834 44 K CB 2.455 34.973 32.500 0.030 0.000 1.365 44 K HN 0.025 nan 8.250 nan 0.000 0.437 45 V N 2.267 122.296 119.914 0.192 0.000 2.567 45 V HA 0.372 4.492 4.120 0.000 0.000 0.298 45 V C -1.222 174.959 176.094 0.145 0.000 1.047 45 V CA -0.698 61.719 62.300 0.194 0.000 0.880 45 V CB 1.578 33.503 31.823 0.171 0.000 1.009 45 V HN 0.956 nan 8.190 nan 0.000 0.429 46 E N 4.392 124.668 120.200 0.126 0.000 2.388 46 E HA 0.605 4.955 4.350 0.000 0.000 0.280 46 E C -1.879 174.683 176.600 -0.062 0.000 1.019 46 E CA -1.053 55.377 56.400 0.050 0.000 0.806 46 E CB 2.105 31.822 29.700 0.027 0.000 1.246 46 E HN 0.456 nan 8.360 nan 0.000 0.443 47 L N 1.662 122.765 121.223 -0.200 0.000 2.265 47 L HA 0.388 4.728 4.340 0.000 0.000 0.288 47 L C -1.014 175.732 176.870 -0.208 0.000 1.058 47 L CA 0.208 54.807 54.840 -0.401 0.000 0.809 47 L CB 1.379 43.058 42.059 -0.634 0.000 1.179 47 L HN 0.567 nan 8.230 nan 0.000 0.429 48 Q N 4.120 123.819 119.800 -0.168 0.000 2.331 48 Q HA 0.675 5.015 4.340 0.000 0.000 0.267 48 Q C 0.725 176.664 176.000 -0.101 0.000 1.006 48 Q CA -0.131 55.611 55.803 -0.101 0.000 0.818 48 Q CB 1.442 30.144 28.738 -0.060 0.000 1.276 48 Q HN 1.080 nan 8.270 nan 0.000 0.450 49 K N 1.567 121.918 120.400 -0.083 0.000 1.902 49 K HA -0.312 4.008 4.320 0.000 0.000 0.144 49 K C 0.442 176.990 176.600 -0.088 0.000 0.912 49 K CA 2.573 58.819 56.287 -0.069 0.000 0.315 49 K CB -1.958 30.512 32.500 -0.050 0.000 0.723 49 K HN 0.777 nan 8.250 nan 0.000 0.785 50 D N 0.502 120.861 120.400 -0.068 0.000 2.462 50 D HA 0.319 4.959 4.640 0.000 0.000 0.221 50 D C -0.534 175.744 176.300 -0.037 0.000 1.173 50 D CA 0.585 54.554 54.000 -0.051 0.000 0.831 50 D CB 0.908 41.701 40.800 -0.012 0.000 1.001 50 D HN 0.565 nan 8.370 nan 0.000 0.499 51 T N 0.195 114.702 114.554 -0.079 0.000 2.792 51 T HA 0.287 4.637 4.350 0.000 0.000 0.280 51 T C -0.764 173.881 174.700 -0.091 0.000 0.990 51 T CA -0.477 61.612 62.100 -0.019 0.000 0.960 51 T CB 0.879 69.746 68.868 -0.000 0.000 0.939 51 T HN -0.086 nan 8.240 nan 0.000 0.439 52 Y N 2.893 123.218 120.300 0.042 0.000 2.452 52 Y HA 0.433 4.983 4.550 0.000 0.000 0.348 52 Y C -0.019 175.922 175.900 0.070 0.000 0.985 52 Y CA -0.929 57.202 58.100 0.050 0.000 1.214 52 Y CB 0.633 39.123 38.460 0.049 0.000 1.136 52 Y HN 0.334 nan 8.280 nan 0.000 0.523 53 L N 5.888 127.208 121.223 0.161 0.000 2.265 53 L HA 0.540 4.880 4.340 0.000 0.000 0.289 53 L C -0.992 175.986 176.870 0.180 0.000 1.033 53 L CA -0.824 54.105 54.840 0.148 0.000 0.814 53 L CB 0.838 42.951 42.059 0.090 0.000 1.203 53 L HN 0.323 nan 8.230 nan 0.000 0.423 54 V N 5.476 125.510 119.914 0.200 0.000 2.357 54 V HA 0.580 4.700 4.120 0.000 0.000 0.284 54 V C -0.133 176.116 176.094 0.259 0.000 1.018 54 V CA -0.621 61.825 62.300 0.243 0.000 0.841 54 V CB 1.342 33.278 31.823 0.189 0.000 0.991 54 V HN 0.766 nan 8.190 nan 0.000 0.437 55 E N 3.269 123.618 120.200 0.248 0.000 2.366 55 E HA 0.423 4.774 4.350 0.000 0.000 0.278 55 E C -0.634 175.890 176.600 -0.126 0.000 0.923 55 E CA -0.777 55.681 56.400 0.096 0.000 0.761 55 E CB 1.778 31.509 29.700 0.053 0.000 1.231 55 E HN 0.732 nan 8.360 nan 0.000 0.443 56 N N 2.064 120.716 118.700 -0.080 0.000 2.754 56 N HA -0.160 4.580 4.740 0.000 0.000 0.248 56 N C -1.061 174.286 175.510 -0.271 0.000 1.093 56 N CA 0.685 53.646 53.050 -0.149 0.000 0.699 56 N CB -1.340 37.064 38.487 -0.138 0.000 1.016 56 N HN 0.508 nan 8.380 nan 0.000 0.552 57 H N 0.171 119.247 119.070 0.009 0.000 2.782 57 H HA 0.406 4.963 4.556 0.000 0.000 0.285 57 H C 0.189 175.509 175.328 -0.013 0.000 1.093 57 H CA -0.123 55.922 56.048 -0.005 0.000 1.410 57 H CB 1.208 30.962 29.762 -0.014 0.000 1.439 57 H HN -0.112 nan 8.280 nan 0.000 0.469 58 V N 4.560 124.509 119.914 0.060 0.000 2.444 58 V HA 0.038 4.158 4.120 0.000 0.000 0.294 58 V C 0.416 176.524 176.094 0.022 0.000 1.022 58 V CA -1.079 61.238 62.300 0.028 0.000 0.850 58 V CB 1.391 33.218 31.823 0.005 0.000 0.992 58 V HN 0.887 nan 8.190 nan 0.000 0.426 59 N N 1.554 120.261 118.700 0.012 0.000 2.696 59 N HA -0.188 4.552 4.740 0.000 0.000 0.249 59 N C 0.267 175.778 175.510 0.002 0.000 1.090 59 N CA 0.792 53.843 53.050 0.002 0.000 0.716 59 N CB -1.173 37.314 38.487 -0.000 0.000 1.020 59 N HN 0.745 nan 8.380 nan 0.000 0.548 60 C N 0.263 119.568 119.300 0.008 0.000 2.634 60 C HA 0.323 4.783 4.460 0.000 0.000 0.418 60 C C 2.083 177.063 174.990 -0.017 0.000 1.373 60 C CA -0.061 58.960 59.018 0.004 0.000 1.756 60 C CB 0.145 27.890 27.740 0.008 0.000 2.589 60 C HN 0.551 nan 8.230 nan 0.000 0.602 61 A N 1.903 124.715 122.820 -0.014 0.000 2.251 61 A HA 0.142 4.462 4.320 0.000 0.000 0.209 61 A C 0.292 177.860 177.584 -0.027 0.000 1.187 61 A CA 0.667 52.692 52.037 -0.020 0.000 0.823 61 A CB -0.101 18.891 19.000 -0.014 0.000 0.846 61 A HN 0.898 nan 8.150 nan 0.000 0.486 62 D N 0.627 121.009 120.400 -0.030 0.000 2.787 62 D HA 0.387 5.027 4.640 0.000 0.000 0.246 62 D C -2.779 173.485 176.300 -0.060 0.000 1.150 62 D CA -1.137 52.840 54.000 -0.038 0.000 0.864 62 D CB 1.782 42.566 40.800 -0.026 0.000 1.481 62 D HN 0.033 nan 8.370 nan 0.000 0.509 63 P HA 0.148 nan 4.420 nan 0.000 0.269 63 P C -0.349 176.878 177.300 -0.121 0.000 1.217 63 P CA -0.304 62.731 63.100 -0.108 0.000 0.783 63 P CB 0.908 32.551 31.700 -0.094 0.000 0.898 64 I N 1.104 121.568 120.570 -0.176 0.000 2.321 64 I HA 0.212 4.382 4.170 0.000 0.000 0.291 64 I C 0.515 176.549 176.117 -0.139 0.000 0.998 64 I CA 0.268 61.451 61.300 -0.195 0.000 1.227 64 I CB 0.954 38.728 38.000 -0.377 0.000 1.368 64 I HN 0.154 nan 8.210 nan 0.000 0.466 65 T N 6.776 121.273 114.554 -0.094 0.000 2.771 65 T HA 0.446 4.796 4.350 0.000 0.000 0.281 65 T C -0.190 174.468 174.700 -0.071 0.000 0.982 65 T CA -0.540 61.516 62.100 -0.074 0.000 0.978 65 T CB 1.086 69.920 68.868 -0.057 0.000 0.930 65 T HN 0.161 nan 8.240 nan 0.000 0.447 66 L N 3.521 124.692 121.223 -0.086 0.000 2.288 66 L HA 0.294 4.635 4.340 0.000 0.000 0.283 66 L C 1.332 178.118 176.870 -0.139 0.000 1.072 66 L CA 0.218 54.976 54.840 -0.136 0.000 0.862 66 L CB 0.646 42.594 42.059 -0.184 0.000 1.245 66 L HN 0.734 nan 8.230 nan 0.000 0.432 67 S N 2.142 117.776 115.700 -0.110 0.000 2.387 67 S HA -0.009 4.461 4.470 0.000 0.000 0.226 67 S C 0.720 175.258 174.600 -0.103 0.000 1.026 67 S CA 0.730 58.882 58.200 -0.080 0.000 0.972 67 S CB 0.363 63.537 63.200 -0.043 0.000 0.814 67 S HN 0.651 nan 8.310 nan 0.000 0.477 68 E N -0.654 119.450 120.200 -0.160 0.000 2.285 68 E HA 0.628 4.978 4.350 0.000 0.000 0.254 68 E C -0.011 176.435 176.600 -0.257 0.000 1.011 68 E CA -0.603 55.719 56.400 -0.131 0.000 0.873 68 E CB 1.027 30.720 29.700 -0.012 0.000 1.229 68 E HN 0.229 nan 8.360 nan 0.000 0.422 69 G N 0.109 108.865 108.800 -0.073 0.000 2.784 69 G HA2 0.014 3.974 3.960 0.000 0.000 0.686 69 G HA3 0.014 3.974 3.960 0.000 0.000 0.686 69 G C -0.222 174.686 174.900 0.012 0.000 1.156 69 G CA -0.266 44.838 45.100 0.007 0.000 0.757 69 G HN 0.641 nan 8.290 nan 0.000 0.642 70 S N 0.513 116.252 115.700 0.065 0.000 2.667 70 S HA 0.729 5.199 4.470 0.000 0.000 0.292 70 S C 2.055 176.681 174.600 0.043 0.000 1.108 70 S CA -0.153 58.073 58.200 0.042 0.000 0.992 70 S CB 0.854 64.082 63.200 0.046 0.000 1.269 70 S HN 1.911 nan 8.310 nan 0.000 0.528 71 I N -1.747 118.843 120.570 0.034 0.000 3.083 71 I HA 0.072 4.242 4.170 0.000 0.000 0.273 71 I C 1.718 177.858 176.117 0.039 0.000 1.297 71 I CA 0.975 62.295 61.300 0.033 0.000 1.452 71 I CB -0.422 37.593 38.000 0.025 0.000 1.078 71 I HN 0.418 nan 8.210 nan 0.000 0.484 72 K N 1.208 121.637 120.400 0.048 0.000 2.361 72 K HA 0.138 4.458 4.320 0.000 0.000 0.196 72 K C 0.062 176.698 176.600 0.061 0.000 1.039 72 K CA 0.168 56.483 56.287 0.047 0.000 1.001 72 K CB -0.004 32.522 32.500 0.042 0.000 0.795 72 K HN 0.511 nan 8.250 nan 0.000 0.495 73 N N 0.889 119.645 118.700 0.095 0.000 2.495 73 N HA 0.127 4.867 4.740 0.000 0.000 0.280 73 N C -0.841 174.738 175.510 0.115 0.000 1.168 73 N CA -0.274 52.860 53.050 0.140 0.000 0.978 73 N CB 1.182 39.837 38.487 0.281 0.000 1.191 73 N HN -0.168 nan 8.380 nan 0.000 0.497 74 K N 0.387 120.859 120.400 0.120 0.000 2.156 74 K HA 0.587 4.907 4.320 0.000 0.000 0.250 74 K C -1.183 175.518 176.600 0.169 0.000 0.955 74 K CA -0.814 55.539 56.287 0.109 0.000 0.855 74 K CB 1.867 34.405 32.500 0.064 0.000 1.101 74 K HN 0.122 nan 8.250 nan 0.000 0.434 75 V N 1.315 121.320 119.914 0.153 0.000 2.409 75 V HA 0.260 4.380 4.120 0.000 0.000 0.291 75 V C -0.659 175.549 176.094 0.190 0.000 1.020 75 V CA -0.651 61.758 62.300 0.180 0.000 0.848 75 V CB 1.548 33.448 31.823 0.128 0.000 0.990 75 V HN 0.735 nan 8.190 nan 0.000 0.430 76 S N 4.349 120.178 115.700 0.214 0.000 2.566 76 S HA 0.660 5.130 4.470 0.000 0.000 0.324 76 S C -0.784 173.950 174.600 0.223 0.000 1.081 76 S CA -0.421 57.942 58.200 0.273 0.000 1.105 76 S CB 1.059 64.418 63.200 0.266 0.000 0.981 76 S HN 0.480 nan 8.310 nan 0.000 0.464 77 V N 7.211 127.230 119.914 0.175 0.000 2.357 77 V HA 0.592 4.712 4.120 0.000 0.000 0.284 77 V C 0.040 176.203 176.094 0.115 0.000 1.018 77 V CA -0.612 61.793 62.300 0.175 0.000 0.841 77 V CB 1.198 33.181 31.823 0.266 0.000 0.991 77 V HN 0.784 nan 8.190 nan 0.000 0.437 78 R N 2.136 122.715 120.500 0.132 0.000 2.744 78 R HA 0.539 4.879 4.340 0.000 0.000 0.279 78 R C -0.577 175.776 176.300 0.088 0.000 0.977 78 R CA -0.728 55.424 56.100 0.087 0.000 0.906 78 R CB 1.823 32.187 30.300 0.107 0.000 1.197 78 R HN 0.731 nan 8.270 nan 0.000 0.463 79 C N 1.663 120.998 119.300 0.059 0.000 4.234 79 C HA -0.136 4.324 4.460 0.000 0.000 0.308 79 C C -0.158 174.864 174.990 0.054 0.000 1.286 79 C CA 0.448 59.493 59.018 0.046 0.000 2.102 79 C CB -2.454 25.306 27.740 0.033 0.000 1.311 79 C HN 0.752 nan 8.230 nan 0.000 0.689 80 S N -0.442 115.300 115.700 0.071 0.000 2.570 80 S HA 0.813 5.283 4.470 0.000 0.000 0.286 80 S C -0.682 173.948 174.600 0.050 0.000 1.099 80 S CA -0.665 57.580 58.200 0.076 0.000 0.913 80 S CB 2.429 65.701 63.200 0.119 0.000 1.085 80 S HN 0.612 nan 8.310 nan 0.000 0.480 81 Q N 1.189 121.008 119.800 0.033 0.000 2.315 81 Q HA 0.412 4.752 4.340 0.000 0.000 0.273 81 Q C -1.279 174.720 176.000 -0.001 0.000 1.053 81 Q CA -0.544 55.268 55.803 0.015 0.000 0.817 81 Q CB 0.823 29.569 28.738 0.013 0.000 1.326 81 Q HN 0.633 nan 8.270 nan 0.000 0.423 82 N N 1.354 120.045 118.700 -0.016 0.000 2.699 82 N HA -0.154 4.586 4.740 0.000 0.000 0.256 82 N C -1.520 173.960 175.510 -0.050 0.000 0.993 82 N CA 1.497 54.528 53.050 -0.032 0.000 0.759 82 N CB -1.202 37.274 38.487 -0.019 0.000 0.906 82 N HN 0.479 nan 8.380 nan 0.000 0.541 83 S N -0.112 115.534 115.700 -0.089 0.000 2.599 83 S HA 0.640 5.110 4.470 0.000 0.000 0.287 83 S C 0.152 174.615 174.600 -0.228 0.000 1.105 83 S CA -0.968 57.158 58.200 -0.124 0.000 0.899 83 S CB 2.544 65.689 63.200 -0.093 0.000 1.100 83 S HN 0.236 nan 8.310 nan 0.000 0.482 84 R N 0.685 121.047 120.500 -0.230 0.000 2.494 84 R HA 0.665 5.005 4.340 0.000 0.000 0.305 84 R C -1.469 174.643 176.300 -0.314 0.000 0.959 84 R CA -0.621 55.305 56.100 -0.290 0.000 0.864 84 R CB 1.097 31.286 30.300 -0.185 0.000 1.159 84 R HN 0.372 nan 8.270 nan 0.000 0.446 85 I N 3.533 123.853 120.570 -0.416 0.000 2.465 85 I HA 0.376 4.546 4.170 0.000 0.000 0.291 85 I C -0.588 175.453 176.117 -0.127 0.000 1.014 85 I CA -0.353 60.784 61.300 -0.272 0.000 1.093 85 I CB 1.924 39.771 38.000 -0.256 0.000 1.267 85 I HN 0.486 nan 8.210 nan 0.000 0.431 86 I N 6.589 127.113 120.570 -0.077 0.000 2.382 86 I HA 0.424 4.594 4.170 0.000 0.000 0.286 86 I C -0.876 175.228 176.117 -0.022 0.000 1.002 86 I CA -0.761 60.518 61.300 -0.035 0.000 1.135 86 I CB 1.596 39.566 38.000 -0.050 0.000 1.288 86 I HN 0.108 nan 8.210 nan 0.000 0.448 87 V N 6.568 126.486 119.914 0.007 0.000 2.347 87 V HA 0.272 4.392 4.120 0.000 0.000 0.280 87 V C 0.672 176.754 176.094 -0.021 0.000 1.021 87 V CA -0.347 61.944 62.300 -0.015 0.000 0.847 87 V CB 1.266 33.095 31.823 0.010 0.000 0.990 87 V HN 0.781 nan 8.190 nan 0.000 0.444 88 E N 1.880 122.053 120.200 -0.045 0.000 2.075 88 E HA 0.041 4.391 4.350 0.000 0.000 0.190 88 E C 0.439 177.022 176.600 -0.029 0.000 0.969 88 E CA 0.184 56.564 56.400 -0.033 0.000 0.815 88 E CB 0.301 29.976 29.700 -0.041 0.000 0.776 88 E HN 0.602 nan 8.360 nan 0.000 0.457 89 Q N 1.563 121.335 119.800 -0.047 0.000 2.299 89 Q HA 0.140 4.480 4.340 0.000 0.000 0.246 89 Q C -0.375 175.613 176.000 -0.020 0.000 0.935 89 Q CA 0.012 55.794 55.803 -0.035 0.000 0.887 89 Q CB 1.313 30.018 28.738 -0.054 0.000 1.223 89 Q HN -0.034 nan 8.270 nan 0.000 0.439 90 K N 1.312 121.710 120.400 -0.004 0.000 2.379 90 K HA 0.220 4.540 4.320 0.000 0.000 0.284 90 K C -0.252 176.354 176.600 0.010 0.000 1.044 90 K CA -0.272 56.019 56.287 0.007 0.000 0.974 90 K CB 0.319 32.827 32.500 0.014 0.000 0.962 90 K HN 0.434 nan 8.250 nan 0.000 0.474 91 V N 1.374 121.298 119.914 0.016 0.000 3.177 91 V HA 0.357 4.477 4.120 0.000 0.000 0.319 91 V C 0.946 177.060 176.094 0.034 0.000 1.125 91 V CA -0.856 61.461 62.300 0.029 0.000 1.029 91 V CB 1.571 33.415 31.823 0.034 0.000 1.119 91 V HN 0.884 nan 8.190 nan 0.000 0.452 92 N N 0.981 119.706 118.700 0.042 0.000 2.084 92 N HA -0.057 4.683 4.740 0.000 0.000 0.190 92 N C 0.473 176.003 175.510 0.033 0.000 1.030 92 N CA 1.604 54.674 53.050 0.034 0.000 0.849 92 N CB -0.015 38.491 38.487 0.031 0.000 1.012 92 N HN 1.199 nan 8.380 nan 0.000 0.423 93 S N -1.528 114.198 115.700 0.042 0.000 2.543 93 S HA 0.499 4.969 4.470 0.000 0.000 0.274 93 S C -1.070 173.569 174.600 0.065 0.000 1.149 93 S CA -1.069 57.158 58.200 0.045 0.000 0.866 93 S CB 0.783 64.005 63.200 0.038 0.000 1.111 93 S HN 0.077 nan 8.310 nan 0.000 0.457 94 I N 2.384 122.991 120.570 0.062 0.000 2.474 94 I HA 0.586 4.757 4.170 0.000 0.000 0.294 94 I C -1.251 174.939 176.117 0.121 0.000 1.005 94 I CA -0.707 60.636 61.300 0.071 0.000 1.113 94 I CB 1.741 39.745 38.000 0.007 0.000 1.289 94 I HN 0.724 nan 8.210 nan 0.000 0.436 95 F N 7.592 127.521 119.950 -0.036 0.000 2.477 95 F HA 0.648 5.175 4.527 0.000 0.000 0.335 95 F C -0.967 174.800 175.800 -0.055 0.000 1.130 95 F CA -0.654 57.320 58.000 -0.043 0.000 0.948 95 F CB 0.975 39.966 39.000 -0.016 0.000 1.154 95 F HN 0.177 nan 8.300 nan 0.000 0.439 96 I N 5.803 126.037 120.570 -0.559 0.000 2.410 96 I HA 0.387 4.558 4.170 0.000 0.000 0.286 96 I C -0.930 174.801 176.117 -0.643 0.000 1.009 96 I CA -0.511 60.487 61.300 -0.504 0.000 1.111 96 I CB 1.849 39.526 38.000 -0.537 0.000 1.262 96 I HN 0.580 nan 8.210 nan 0.000 0.443 97 E N 5.427 125.316 120.200 -0.518 0.000 2.293 97 E HA 0.275 4.625 4.350 0.000 0.000 0.270 97 E C -0.425 176.089 176.600 -0.144 0.000 0.879 97 E CA -0.746 55.412 56.400 -0.404 0.000 0.756 97 E CB 1.485 30.889 29.700 -0.493 0.000 1.208 97 E HN 0.566 nan 8.360 nan 0.000 0.428 98 N N 1.930 120.576 118.700 -0.091 0.000 2.688 98 N HA -0.178 4.562 4.740 0.000 0.000 0.258 98 N C -1.946 173.566 175.510 0.004 0.000 1.016 98 N CA 0.767 53.801 53.050 -0.026 0.000 0.747 98 N CB -1.282 37.203 38.487 -0.005 0.000 0.895 98 N HN 0.410 nan 8.380 nan 0.000 0.543 99 C N -0.021 119.289 119.300 0.016 0.000 2.561 99 C HA 0.820 5.280 4.460 0.000 0.000 0.319 99 C C 0.112 175.138 174.990 0.059 0.000 1.198 99 C CA -0.902 58.156 59.018 0.067 0.000 1.665 99 C CB 1.765 29.603 27.740 0.163 0.000 2.258 99 C HN 0.237 nan 8.230 nan 0.000 0.493 100 V N 1.595 121.541 119.914 0.053 0.000 2.623 100 V HA 0.741 4.861 4.120 0.000 0.000 0.304 100 V C 0.540 176.652 176.094 0.030 0.000 1.054 100 V CA 0.470 62.792 62.300 0.037 0.000 0.882 100 V CB 1.402 33.237 31.823 0.021 0.000 1.002 100 V HN 1.337 nan 8.190 nan 0.000 0.424 101 G N 3.082 111.899 108.800 0.030 0.000 2.272 101 G HA2 -0.216 3.744 3.960 0.000 0.000 0.280 101 G HA3 -0.216 3.744 3.960 0.000 0.000 0.280 101 G C 0.052 174.949 174.900 -0.006 0.000 1.067 101 G CA 0.265 45.372 45.100 0.013 0.000 0.902 101 G HN 0.772 nan 8.290 nan 0.000 0.500 102 C N -0.665 118.642 119.300 0.012 0.000 2.470 102 C HA 0.860 5.320 4.460 0.000 0.000 0.341 102 C C 0.562 175.478 174.990 -0.122 0.000 1.190 102 C CA -0.737 58.223 59.018 -0.097 0.000 1.904 102 C CB 1.372 29.054 27.740 -0.097 0.000 2.354 102 C HN 0.483 nan 8.230 nan 0.000 0.509 103 I N 1.658 122.020 120.570 -0.346 0.000 2.498 103 I HA 0.487 4.657 4.170 0.000 0.000 0.290 103 I C -1.144 174.704 176.117 -0.448 0.000 1.032 103 I CA -0.046 61.120 61.300 -0.223 0.000 1.073 103 I CB 1.244 39.165 38.000 -0.132 0.000 1.251 103 I HN 0.433 nan 8.210 nan 0.000 0.426 104 F N 6.661 126.592 119.950 -0.031 0.000 2.507 104 F HA 0.576 5.103 4.527 0.000 0.000 0.325 104 F C -0.629 175.153 175.800 -0.031 0.000 1.116 104 F CA -0.793 57.189 58.000 -0.031 0.000 0.930 104 F CB 1.868 40.853 39.000 -0.025 0.000 1.146 104 F HN 0.145 nan 8.300 nan 0.000 0.447 105 L N 5.822 127.111 121.223 0.110 0.000 2.349 105 L HA 0.855 5.195 4.340 0.000 0.000 0.278 105 L C -1.029 175.884 176.870 0.072 0.000 0.996 105 L CA -0.848 54.031 54.840 0.065 0.000 0.825 105 L CB 1.447 43.511 42.059 0.008 0.000 1.243 105 L HN 0.430 nan 8.230 nan 0.000 0.412 106 V N 2.210 122.166 119.914 0.069 0.000 2.962 106 V HA 0.663 4.783 4.120 0.000 0.000 0.313 106 V C 0.459 176.576 176.094 0.039 0.000 1.099 106 V CA -0.737 61.595 62.300 0.053 0.000 0.971 106 V CB 1.677 33.533 31.823 0.055 0.000 1.028 106 V HN 0.805 nan 8.190 nan 0.000 0.430 107 N N 2.177 120.893 118.700 0.027 0.000 2.063 107 N HA 0.250 4.990 4.740 0.000 0.000 0.192 107 N C 0.579 176.107 175.510 0.031 0.000 1.071 107 N CA 2.015 55.080 53.050 0.025 0.000 0.858 107 N CB 0.155 38.650 38.487 0.014 0.000 1.050 107 N HN 1.209 nan 8.380 nan 0.000 0.434 108 G N -1.416 107.400 108.800 0.026 0.000 2.634 108 G HA2 0.502 4.462 3.960 0.000 0.000 0.309 108 G HA3 0.502 4.462 3.960 0.000 0.000 0.309 108 G C -1.594 173.321 174.900 0.025 0.000 1.299 108 G CA 0.052 45.170 45.100 0.029 0.000 0.798 108 G HN 0.526 nan 8.290 nan 0.000 0.490 109 V N -2.052 117.878 119.914 0.028 0.000 3.114 109 V HA 0.589 4.709 4.120 0.000 0.000 0.308 109 V C 0.589 176.700 176.094 0.028 0.000 1.168 109 V CA -0.937 61.380 62.300 0.027 0.000 1.015 109 V CB 1.657 33.495 31.823 0.027 0.000 1.050 109 V HN 0.675 nan 8.190 nan 0.000 0.433 110 I N 1.463 122.049 120.570 0.027 0.000 2.193 110 I HA -0.068 4.102 4.170 0.000 0.000 0.240 110 I C 2.243 178.375 176.117 0.025 0.000 1.084 110 I CA 2.344 63.660 61.300 0.025 0.000 1.365 110 I CB -0.915 37.099 38.000 0.022 0.000 1.064 110 I HN 0.951 nan 8.210 nan 0.000 0.410 111 S N 0.521 116.235 115.700 0.023 0.000 2.460 111 S HA 0.179 4.649 4.470 0.000 0.000 0.185 111 S C 0.791 175.405 174.600 0.024 0.000 0.908 111 S CA 0.207 58.419 58.200 0.020 0.000 0.894 111 S CB -0.173 63.032 63.200 0.009 0.000 0.855 111 S HN 0.482 nan 8.310 nan 0.000 0.574 112 S N -0.169 115.544 115.700 0.022 0.000 2.625 112 S HA 0.722 5.192 4.470 0.000 0.000 0.271 112 S C -1.424 173.191 174.600 0.025 0.000 1.161 112 S CA -1.058 57.157 58.200 0.025 0.000 0.820 112 S CB 0.944 64.151 63.200 0.012 0.000 1.137 112 S HN 0.375 nan 8.310 nan 0.000 0.470 113 I N 0.926 121.506 120.570 0.018 0.000 2.436 113 I HA 0.463 4.633 4.170 0.000 0.000 0.289 113 I C -0.428 175.686 176.117 -0.004 0.000 1.010 113 I CA -0.259 61.039 61.300 -0.004 0.000 1.098 113 I CB 1.851 39.826 38.000 -0.042 0.000 1.266 113 I HN 0.710 nan 8.210 nan 0.000 0.434 114 E N 7.364 127.571 120.200 0.011 0.000 2.155 114 E HA 0.526 4.876 4.350 0.000 0.000 0.264 114 E C -1.223 175.311 176.600 -0.110 0.000 0.886 114 E CA -0.561 55.858 56.400 0.031 0.000 0.752 114 E CB 1.811 31.640 29.700 0.215 0.000 1.133 114 E HN 0.489 nan 8.360 nan 0.000 0.414 115 I N 4.246 124.737 120.570 -0.131 0.000 2.389 115 I HA 0.346 4.516 4.170 0.000 0.000 0.288 115 I C -0.700 175.320 176.117 -0.163 0.000 0.999 115 I CA -0.886 60.286 61.300 -0.213 0.000 1.129 115 I CB 1.785 39.681 38.000 -0.174 0.000 1.288 115 I HN 0.169 nan 8.210 nan 0.000 0.444 116 V N 6.060 125.838 119.914 -0.227 0.000 2.577 116 V HA 0.338 4.458 4.120 0.000 0.000 0.303 116 V C 0.492 176.517 176.094 -0.116 0.000 1.042 116 V CA -0.668 61.554 62.300 -0.129 0.000 0.872 116 V CB 1.665 33.436 31.823 -0.088 0.000 0.998 116 V HN 0.975 nan 8.190 nan 0.000 0.423 117 N N 2.391 121.055 118.700 -0.059 0.000 2.738 117 N HA -0.168 4.572 4.740 0.000 0.000 0.249 117 N C -0.421 175.063 175.510 -0.043 0.000 1.047 117 N CA 0.518 53.544 53.050 -0.039 0.000 0.707 117 N CB -0.463 38.008 38.487 -0.026 0.000 0.937 117 N HN 0.697 nan 8.380 nan 0.000 0.545 118 C N 0.269 119.541 119.300 -0.046 0.000 2.529 118 C HA 0.601 5.061 4.460 0.000 0.000 0.329 118 C C -0.111 174.872 174.990 -0.011 0.000 1.194 118 C CA -0.600 58.401 59.018 -0.028 0.000 1.779 118 C CB 1.761 29.477 27.740 -0.041 0.000 2.322 118 C HN 0.363 nan 8.230 nan 0.000 0.500 119 D N 0.828 121.231 120.400 0.005 0.000 2.649 119 D HA 0.469 5.109 4.640 0.000 0.000 0.249 119 D C -0.690 175.621 176.300 0.017 0.000 1.112 119 D CA 0.395 54.399 54.000 0.007 0.000 0.850 119 D CB 1.202 42.005 40.800 0.006 0.000 1.399 119 D HN 0.734 nan 8.370 nan 0.000 0.503 120 D N 2.031 122.439 120.400 0.014 0.000 3.187 120 D HA -0.156 4.484 4.640 0.000 0.000 0.244 120 D C -1.306 175.020 176.300 0.043 0.000 1.114 120 D CA 0.430 54.442 54.000 0.020 0.000 0.920 120 D CB -0.639 40.170 40.800 0.015 0.000 0.970 120 D HN 0.166 nan 8.370 nan 0.000 0.418 121 I N 2.068 122.669 120.570 0.051 0.000 2.509 121 I HA 0.386 4.556 4.170 0.000 0.000 0.293 121 I C 0.594 176.772 176.117 0.102 0.000 1.020 121 I CA -0.617 60.748 61.300 0.109 0.000 1.088 121 I CB 1.822 39.875 38.000 0.088 0.000 1.267 121 I HN 0.114 nan 8.210 nan 0.000 0.430 122 K N 5.751 126.251 120.400 0.166 0.000 2.323 122 K HA 0.611 4.931 4.320 0.000 0.000 0.259 122 K C -1.310 175.424 176.600 0.222 0.000 0.947 122 K CA -0.829 55.560 56.287 0.170 0.000 0.819 122 K CB 2.876 35.462 32.500 0.142 0.000 1.109 122 K HN 0.349 nan 8.250 nan 0.000 0.429 123 L N 2.783 124.108 121.223 0.171 0.000 2.376 123 L HA 0.306 4.646 4.340 0.000 0.000 0.275 123 L C -1.089 175.864 176.870 0.138 0.000 0.987 123 L CA -0.266 54.659 54.840 0.141 0.000 0.828 123 L CB 1.851 43.921 42.059 0.019 0.000 1.249 123 L HN 0.627 nan 8.230 nan 0.000 0.409 124 Q N 5.384 125.252 119.800 0.114 0.000 2.337 124 Q HA 0.666 5.006 4.340 0.000 0.000 0.266 124 Q C -1.157 174.885 176.000 0.070 0.000 1.023 124 Q CA -0.792 55.060 55.803 0.083 0.000 0.829 124 Q CB 1.821 30.561 28.738 0.003 0.000 1.306 124 Q HN 0.741 nan 8.270 nan 0.000 0.449 125 M N 2.366 122.011 119.600 0.076 0.000 2.336 125 M HA 0.442 4.922 4.480 0.000 0.000 0.342 125 M C -0.617 175.734 176.300 0.085 0.000 1.128 125 M CA -0.515 54.827 55.300 0.070 0.000 1.016 125 M CB 1.879 34.513 32.600 0.057 0.000 1.665 125 M HN 0.553 nan 8.290 nan 0.000 0.445 126 T N 2.372 116.965 114.554 0.065 0.000 2.770 126 T HA 0.145 4.495 4.350 0.000 0.000 0.258 126 T C 1.067 175.804 174.700 0.063 0.000 1.039 126 T CA 1.713 63.850 62.100 0.062 0.000 1.143 126 T CB -0.095 68.798 68.868 0.042 0.000 0.866 126 T HN 0.940 nan 8.240 nan 0.000 0.428 127 G N 0.893 109.725 108.800 0.054 0.000 3.434 127 G HA2 0.525 4.485 3.960 0.000 0.000 0.197 127 G HA3 0.525 4.485 3.960 0.000 0.000 0.197 127 G C -0.620 174.313 174.900 0.056 0.000 1.559 127 G CA -0.459 44.671 45.100 0.051 0.000 0.852 127 G HN 0.203 nan 8.290 nan 0.000 0.682 128 I N 1.322 121.921 120.570 0.048 0.000 2.336 128 I HA 0.452 4.622 4.170 0.000 0.000 0.292 128 I C -0.687 175.457 176.117 0.045 0.000 0.991 128 I CA -0.467 60.862 61.300 0.050 0.000 1.227 128 I CB 1.219 39.246 38.000 0.044 0.000 1.366 128 I HN -0.089 nan 8.210 nan 0.000 0.466 129 V N 9.536 129.479 119.914 0.049 0.000 2.398 129 V HA 0.230 4.350 4.120 0.000 0.000 0.282 129 V C -1.669 174.457 176.094 0.053 0.000 1.014 129 V CA -0.920 61.406 62.300 0.043 0.000 0.838 129 V CB 1.724 33.567 31.823 0.032 0.000 1.018 129 V HN 0.562 nan 8.190 nan 0.000 0.432 130 P HA 0.012 nan 4.420 nan 0.000 0.215 130 P C 0.529 177.879 177.300 0.082 0.000 1.157 130 P CA 1.067 64.205 63.100 0.065 0.000 0.859 130 P CB 0.283 32.017 31.700 0.057 0.000 0.786 131 T N 0.718 115.322 114.554 0.083 0.000 2.824 131 T HA 0.593 4.943 4.350 0.000 0.000 0.282 131 T C -0.167 174.592 174.700 0.097 0.000 0.993 131 T CA -0.335 61.839 62.100 0.123 0.000 0.967 131 T CB 1.123 70.065 68.868 0.123 0.000 0.960 131 T HN -0.188 nan 8.240 nan 0.000 0.441 132 I N 2.030 122.675 120.570 0.125 0.000 2.545 132 I HA 0.566 4.736 4.170 0.000 0.000 0.292 132 I C -0.171 176.027 176.117 0.136 0.000 1.040 132 I CA -0.812 60.537 61.300 0.082 0.000 1.068 132 I CB 2.200 40.218 38.000 0.030 0.000 1.251 132 I HN 0.533 nan 8.210 nan 0.000 0.424 133 S N 7.147 122.894 115.700 0.078 0.000 2.605 133 S HA 0.695 5.165 4.470 0.000 0.000 0.308 133 S C -1.071 173.553 174.600 0.040 0.000 1.113 133 S CA -0.604 57.653 58.200 0.094 0.000 1.049 133 S CB 0.709 63.929 63.200 0.034 0.000 1.001 133 S HN 0.468 nan 8.310 nan 0.000 0.480 134 L N 3.773 125.027 121.223 0.053 0.000 2.322 134 L HA 0.676 5.016 4.340 0.000 0.000 0.281 134 L C -0.947 175.938 176.870 0.025 0.000 1.014 134 L CA -0.770 54.079 54.840 0.015 0.000 0.815 134 L CB 1.828 43.892 42.059 0.008 0.000 1.247 134 L HN 0.645 nan 8.230 nan 0.000 0.421 135 D N 2.714 123.116 120.400 0.004 0.000 2.890 135 D HA 0.244 4.884 4.640 0.000 0.000 0.233 135 D C -0.768 175.532 176.300 0.000 0.000 1.306 135 D CA -0.477 53.530 54.000 0.011 0.000 0.929 135 D CB 1.110 41.921 40.800 0.018 0.000 1.512 135 D HN 0.447 nan 8.370 nan 0.000 0.568 136 K N 1.065 121.470 120.400 0.009 0.000 3.077 136 K HA -0.119 4.201 4.320 0.000 0.000 0.264 136 K C -0.815 175.783 176.600 -0.004 0.000 1.008 136 K CA 0.706 56.996 56.287 0.005 0.000 0.740 136 K CB -1.645 30.858 32.500 0.005 0.000 1.273 136 K HN 0.322 nan 8.250 nan 0.000 0.477 137 S N 0.545 116.242 115.700 -0.004 0.000 2.548 137 S HA 0.504 4.974 4.470 0.000 0.000 0.286 137 S C -0.585 174.011 174.600 -0.007 0.000 1.098 137 S CA -1.067 57.125 58.200 -0.012 0.000 0.930 137 S CB 1.519 64.702 63.200 -0.028 0.000 1.070 137 S HN 0.248 nan 8.310 nan 0.000 0.480 138 N N 1.824 120.520 118.700 -0.008 0.000 2.258 138 N HA 0.356 5.096 4.740 0.000 0.000 0.299 138 N C -1.163 174.342 175.510 -0.010 0.000 1.047 138 N CA -0.705 52.341 53.050 -0.007 0.000 0.814 138 N CB 1.747 40.233 38.487 -0.002 0.000 1.413 138 N HN 0.742 nan 8.380 nan 0.000 0.478 139 K N 0.547 120.938 120.400 -0.015 0.000 3.549 139 K HA -0.139 4.181 4.320 0.000 0.000 0.275 139 K C -1.736 174.851 176.600 -0.022 0.000 1.060 139 K CA 0.044 56.319 56.287 -0.019 0.000 0.812 139 K CB -1.026 31.469 32.500 -0.009 0.000 1.374 139 K HN 0.383 nan 8.250 nan 0.000 0.455 140 V N 2.446 122.336 119.914 -0.040 0.000 2.417 140 V HA 0.372 4.492 4.120 0.000 0.000 0.291 140 V C -0.092 175.942 176.094 -0.099 0.000 1.024 140 V CA -0.858 61.412 62.300 -0.051 0.000 0.861 140 V CB 1.713 33.503 31.823 -0.056 0.000 0.985 140 V HN 0.375 nan 8.190 nan 0.000 0.436 141 N N 4.339 122.968 118.700 -0.118 0.000 2.446 141 N HA 0.581 5.321 4.740 0.000 0.000 0.265 141 N C -0.838 174.469 175.510 -0.338 0.000 0.975 141 N CA -0.303 52.579 53.050 -0.280 0.000 0.928 141 N CB 1.824 40.122 38.487 -0.314 0.000 1.160 141 N HN 0.581 nan 8.380 nan 0.000 0.495 142 I N 3.030 123.347 120.570 -0.422 0.000 2.328 142 I HA 0.241 4.411 4.170 0.000 0.000 0.287 142 I C -0.676 175.119 176.117 -0.536 0.000 1.012 142 I CA -0.714 60.382 61.300 -0.341 0.000 1.195 142 I CB 0.462 38.326 38.000 -0.228 0.000 1.350 142 I HN 0.325 nan 8.210 nan 0.000 0.464 143 Y N 4.675 124.785 120.300 -0.317 0.000 2.385 143 Y HA 0.256 4.806 4.550 0.000 0.000 0.341 143 Y C 1.226 176.992 175.900 -0.223 0.000 0.965 143 Y CA -0.734 57.087 58.100 -0.465 0.000 1.180 143 Y CB 1.155 39.204 38.460 -0.684 0.000 1.139 143 Y HN 0.556 nan 8.280 nan 0.000 0.502 144 T N -0.847 113.671 114.554 -0.060 0.000 2.770 144 T HA 0.584 4.934 4.350 0.000 0.000 0.281 144 T C 0.372 175.216 174.700 0.241 0.000 0.981 144 T CA -0.768 61.355 62.100 0.039 0.000 0.955 144 T CB 1.259 70.077 68.868 -0.083 0.000 1.060 144 T HN 0.550 nan 8.240 nan 0.000 0.531 145 S N -1.296 114.519 115.700 0.192 0.000 2.648 145 S HA 0.697 5.167 4.470 0.000 0.000 0.305 145 S C 1.448 176.153 174.600 0.174 0.000 1.094 145 S CA -0.291 58.022 58.200 0.188 0.000 0.983 145 S CB 1.174 64.453 63.200 0.132 0.000 1.101 145 S HN 1.117 nan 8.310 nan 0.000 0.514 146 K N 0.545 121.023 120.400 0.131 0.000 2.020 146 K HA -0.053 4.267 4.320 0.000 0.000 0.212 146 K C 2.527 179.189 176.600 0.103 0.000 1.050 146 K CA 2.658 59.009 56.287 0.107 0.000 0.929 146 K CB -2.292 30.244 32.500 0.060 0.000 0.714 146 K HN 1.047 nan 8.250 nan 0.000 0.443 147 E N 0.081 120.331 120.200 0.084 0.000 2.085 147 E HA 0.005 4.355 4.350 0.000 0.000 0.194 147 E C 2.123 178.776 176.600 0.088 0.000 0.994 147 E CA 1.395 57.838 56.400 0.072 0.000 0.801 147 E CB -0.898 28.837 29.700 0.058 0.000 0.743 147 E HN 0.821 nan 8.360 nan 0.000 0.453 148 G N -0.965 107.900 108.800 0.109 0.000 3.702 148 G HA2 0.378 4.338 3.960 0.000 0.000 0.288 148 G HA3 0.378 4.338 3.960 0.000 0.000 0.288 148 G C 1.336 176.336 174.900 0.166 0.000 1.193 148 G CA 0.943 46.111 45.100 0.114 0.000 0.952 148 G HN 0.716 nan 8.290 nan 0.000 0.544 149 K N -0.502 120.033 120.400 0.226 0.000 2.280 149 K HA -0.052 4.268 4.320 0.000 0.000 0.202 149 K C 1.806 178.614 176.600 0.346 0.000 1.047 149 K CA 1.420 57.955 56.287 0.414 0.000 0.942 149 K CB -1.321 31.373 32.500 0.324 0.000 0.739 149 K HN 0.580 nan 8.250 nan 0.000 0.457 150 N N 0.590 119.397 118.700 0.178 0.000 2.501 150 N HA 0.245 4.985 4.740 0.000 0.000 0.195 150 N C 0.730 176.310 175.510 0.116 0.000 1.213 150 N CA 0.524 53.645 53.050 0.118 0.000 0.864 150 N CB -0.438 38.092 38.487 0.072 0.000 0.999 150 N HN 0.452 nan 8.380 nan 0.000 0.454 151 V N 0.953 120.951 119.914 0.141 0.000 2.694 151 V HA 0.038 4.158 4.120 0.000 0.000 0.306 151 V C -0.001 176.142 176.094 0.081 0.000 1.054 151 V CA -0.030 62.330 62.300 0.099 0.000 1.161 151 V CB 0.638 32.505 31.823 0.074 0.000 0.916 151 V HN 0.593 nan 8.190 nan 0.000 0.490 152 E N 5.091 125.333 120.200 0.069 0.000 2.146 152 E HA 0.387 4.737 4.350 0.000 0.000 0.282 152 E C -1.004 175.619 176.600 0.038 0.000 0.989 152 E CA -0.519 55.896 56.400 0.025 0.000 0.799 152 E CB 1.887 31.611 29.700 0.040 0.000 1.088 152 E HN 0.581 nan 8.360 nan 0.000 0.397 153 V N 4.824 124.717 119.914 -0.034 0.000 2.347 153 V HA 0.184 4.304 4.120 0.000 0.000 0.280 153 V C -0.800 175.242 176.094 -0.086 0.000 1.021 153 V CA -0.717 61.588 62.300 0.008 0.000 0.847 153 V CB 0.059 31.885 31.823 0.006 0.000 0.990 153 V HN 0.552 nan 8.190 nan 0.000 0.444 154 Y N 3.050 123.356 120.300 0.010 0.000 2.313 154 Y HA 0.559 5.109 4.550 0.000 0.000 0.332 154 Y C 0.818 176.721 175.900 0.004 0.000 1.071 154 Y CA -0.172 57.931 58.100 0.004 0.000 1.169 154 Y CB 1.732 40.191 38.460 -0.001 0.000 1.192 154 Y HN 0.705 nan 8.280 nan 0.000 0.487 155 S N 1.092 116.865 115.700 0.121 0.000 2.541 155 S HA 0.890 5.360 4.470 0.000 0.000 0.280 155 S C -0.926 173.715 174.600 0.070 0.000 1.112 155 S CA -0.817 57.436 58.200 0.088 0.000 0.925 155 S CB 1.692 64.938 63.200 0.078 0.000 1.067 155 S HN 0.665 nan 8.310 nan 0.000 0.479 156 S N -0.282 115.453 115.700 0.058 0.000 2.536 156 S HA 0.759 5.229 4.470 0.000 0.000 0.271 156 S C 0.089 174.714 174.600 0.042 0.000 1.134 156 S CA -0.380 57.845 58.200 0.041 0.000 0.897 156 S CB 0.840 64.057 63.200 0.028 0.000 1.094 156 S HN 2.242 nan 8.310 nan 0.000 0.473 157 K N -0.621 119.806 120.400 0.045 0.000 3.012 157 K HA -0.115 4.205 4.320 0.000 0.000 0.259 157 K C 0.099 176.720 176.600 0.035 0.000 0.989 157 K CA 1.622 57.933 56.287 0.039 0.000 0.728 157 K CB -2.721 29.795 32.500 0.027 0.000 1.260 157 K HN 1.107 nan 8.250 nan 0.000 0.480 158 S N -0.563 115.163 115.700 0.044 0.000 2.566 158 S HA 0.874 5.344 4.470 0.000 0.000 0.298 158 S C 0.018 174.637 174.600 0.032 0.000 1.083 158 S CA -0.071 58.147 58.200 0.031 0.000 0.978 158 S CB 1.973 65.189 63.200 0.027 0.000 1.073 158 S HN 1.436 nan 8.310 nan 0.000 0.491 159 S N 0.415 116.125 115.700 0.016 0.000 2.632 159 S HA 0.634 5.104 4.470 0.000 0.000 0.289 159 S C -0.758 173.839 174.600 -0.005 0.000 1.115 159 S CA -0.740 57.465 58.200 0.009 0.000 0.889 159 S CB 0.928 64.133 63.200 0.007 0.000 1.116 159 S HN 0.726 nan 8.310 nan 0.000 0.486 160 E N 0.205 120.398 120.200 -0.011 0.000 2.252 160 E HA -0.182 4.168 4.350 0.000 0.000 0.218 160 E C -0.905 175.675 176.600 -0.034 0.000 1.253 160 E CA 0.733 57.120 56.400 -0.022 0.000 0.705 160 E CB -1.489 28.200 29.700 -0.019 0.000 1.172 160 E HN 0.671 nan 8.360 nan 0.000 0.369 161 M N 1.049 120.628 119.600 -0.035 0.000 2.268 161 M HA 0.383 4.863 4.480 0.000 0.000 0.344 161 M C -0.022 176.235 176.300 -0.071 0.000 1.106 161 M CA -0.559 54.711 55.300 -0.051 0.000 1.010 161 M CB 1.469 34.051 32.600 -0.029 0.000 1.649 161 M HN -0.051 nan 8.290 nan 0.000 0.443 162 N N 3.449 122.077 118.700 -0.119 0.000 2.295 162 N HA 0.550 5.290 4.740 0.000 0.000 0.293 162 N C -1.583 173.786 175.510 -0.234 0.000 1.040 162 N CA -0.481 52.476 53.050 -0.156 0.000 0.840 162 N CB 2.613 40.990 38.487 -0.183 0.000 1.468 162 N HN 0.609 nan 8.380 nan 0.000 0.478 163 L N 2.097 123.200 121.223 -0.200 0.000 2.307 163 L HA 0.503 4.843 4.340 0.000 0.000 0.282 163 L C -0.823 175.801 176.870 -0.411 0.000 1.051 163 L CA -0.707 53.939 54.840 -0.324 0.000 0.804 163 L CB 0.885 42.828 42.059 -0.194 0.000 1.197 163 L HN 0.283 nan 8.230 nan 0.000 0.431 164 L N 4.183 125.026 121.223 -0.632 0.000 2.404 164 L HA 0.454 4.794 4.340 0.000 0.000 0.272 164 L C -0.850 175.877 176.870 -0.240 0.000 0.980 164 L CA 0.094 54.697 54.840 -0.395 0.000 0.836 164 L CB 1.459 43.167 42.059 -0.584 0.000 1.238 164 L HN 0.233 nan 8.230 nan 0.000 0.408 165 F N 4.145 124.301 119.950 0.344 0.000 2.422 165 F HA 0.681 5.208 4.527 0.000 0.000 0.333 165 F C -1.804 174.231 175.800 0.392 0.000 1.095 165 F CA -1.940 56.278 58.000 0.362 0.000 1.038 165 F CB 0.902 40.001 39.000 0.166 0.000 1.156 165 F HN 0.280 nan 8.300 nan 0.000 0.483 174 K N 2.798 123.430 120.400 0.387 0.000 2.338 174 K HA 0.128 4.448 4.320 0.000 0.000 0.290 174 K C 0.032 176.803 176.600 0.286 0.000 1.069 174 K CA -0.038 56.426 56.287 0.295 0.000 0.941 174 K CB 0.784 33.442 32.500 0.264 0.000 1.023 174 K HN 0.455 nan 8.250 nan 0.000 0.477 175 E N 6.013 126.319 120.200 0.176 0.000 2.014 175 E HA 0.133 4.483 4.350 0.000 0.000 0.275 175 E C -1.079 175.566 176.600 0.075 0.000 0.997 175 E CA -0.461 55.986 56.400 0.078 0.000 0.804 175 E CB 0.484 30.204 29.700 0.033 0.000 1.090 175 E HN 0.485 nan 8.360 nan 0.000 0.401 176 L N 3.678 124.955 121.223 0.091 0.000 2.282 176 L HA 0.512 4.852 4.340 0.000 0.000 0.288 176 L C 0.134 177.019 176.870 0.024 0.000 1.033 176 L CA -0.866 54.027 54.840 0.088 0.000 0.807 176 L CB 1.621 43.789 42.059 0.181 0.000 1.209 176 L HN 0.575 nan 8.230 nan 0.000 0.423 177 A N 5.343 128.168 122.820 0.009 0.000 2.362 177 A HA 0.499 4.819 4.320 0.000 0.000 0.276 177 A C -0.054 177.525 177.584 -0.009 0.000 1.153 177 A CA -0.392 51.636 52.037 -0.014 0.000 0.813 177 A CB -0.041 18.947 19.000 -0.022 0.000 1.081 177 A HN 0.664 nan 8.150 nan 0.000 0.507 178 I N 4.835 125.398 120.570 -0.012 0.000 2.496 178 I HA 0.182 4.352 4.170 0.000 0.000 0.285 178 I C -1.564 174.546 176.117 -0.012 0.000 1.080 178 I CA -1.468 59.834 61.300 0.003 0.000 1.404 178 I CB 0.994 39.000 38.000 0.011 0.000 1.403 178 I HN 0.535 nan 8.210 nan 0.000 0.539 179 P HA 0.077 nan 4.420 nan 0.000 0.271 179 P C -0.468 176.773 177.300 -0.097 0.000 1.218 179 P CA -0.146 62.870 63.100 -0.140 0.000 0.780 179 P CB 0.682 32.214 31.700 -0.281 0.000 0.901 180 E N 0.371 120.483 120.200 -0.146 0.000 2.714 180 E HA 0.120 4.470 4.350 0.000 0.000 0.219 180 E C 0.055 176.630 176.600 -0.042 0.000 0.979 180 E CA -0.335 56.065 56.400 0.000 0.000 1.092 180 E CB 0.646 30.358 29.700 0.020 0.000 1.049 180 E HN 0.454 nan 8.360 nan 0.000 0.487 181 Q N 0.539 120.114 119.800 -0.376 0.000 2.323 181 Q HA 0.503 4.843 4.340 0.000 0.000 0.271 181 Q C -1.797 173.803 176.000 -0.666 0.000 1.048 181 Q CA -0.651 54.978 55.803 -0.290 0.000 0.792 181 Q CB 1.488 30.134 28.738 -0.154 0.000 1.280 181 Q HN 0.038 nan 8.270 nan 0.000 0.441 182 F N 1.100 121.053 119.950 0.004 0.000 2.611 182 F HA 0.694 5.221 4.527 0.000 0.000 0.324 182 F C -0.626 175.179 175.800 0.008 0.000 1.061 182 F CA -0.987 57.017 58.000 0.005 0.000 0.954 182 F CB 1.904 40.908 39.000 0.006 0.000 1.301 182 F HN 0.302 nan 8.300 nan 0.000 0.482 183 V N 1.065 121.095 119.914 0.193 0.000 2.540 183 V HA 0.734 4.854 4.120 0.000 0.000 0.302 183 V C -0.993 175.169 176.094 0.113 0.000 1.035 183 V CA -0.058 62.311 62.300 0.115 0.000 0.873 183 V CB 1.943 33.804 31.823 0.063 0.000 0.992 183 V HN 0.833 nan 8.190 nan 0.000 0.428 184 T N 7.011 121.619 114.554 0.090 0.000 2.841 184 T HA 0.564 4.914 4.350 0.000 0.000 0.283 184 T C -0.916 173.829 174.700 0.075 0.000 1.000 184 T CA -0.605 61.542 62.100 0.079 0.000 0.977 184 T CB 1.500 70.410 68.868 0.070 0.000 0.979 184 T HN 0.797 nan 8.240 nan 0.000 0.446 185 K N 1.685 122.134 120.400 0.082 0.000 2.502 185 K HA 0.414 4.734 4.320 0.000 0.000 0.257 185 K C -1.720 174.962 176.600 0.138 0.000 0.938 185 K CA -0.860 55.486 56.287 0.098 0.000 0.819 185 K CB 2.047 34.587 32.500 0.068 0.000 1.333 185 K HN 0.570 nan 8.250 nan 0.000 0.434 186 Y N 3.174 123.481 120.300 0.012 0.000 2.436 186 Y HA 0.159 4.709 4.550 0.000 0.000 0.336 186 Y C -0.189 175.716 175.900 0.008 0.000 1.049 186 Y CA -0.353 57.753 58.100 0.009 0.000 1.294 186 Y CB 0.533 38.998 38.460 0.008 0.000 1.179 186 Y HN 0.507 nan 8.280 nan 0.000 0.520 187 N N 5.600 124.062 118.700 -0.397 0.000 2.482 187 N HA -0.021 4.719 4.740 0.000 0.000 0.242 187 N C 0.862 175.876 175.510 -0.826 0.000 1.100 187 N CA 0.168 52.956 53.050 -0.436 0.000 0.946 187 N CB 0.590 38.941 38.487 -0.227 0.000 1.227 187 N HN 0.937 nan 8.380 nan 0.000 0.508 188 E N 2.098 121.869 120.200 -0.715 0.000 2.031 188 E HA -0.163 4.187 4.350 0.000 0.000 0.193 188 E C 1.238 177.675 176.600 -0.270 0.000 0.994 188 E CA 1.700 57.784 56.400 -0.525 0.000 0.800 188 E CB -0.075 29.544 29.700 -0.135 0.000 0.752 188 E HN 0.576 nan 8.360 nan 0.000 0.447 189 S N -0.902 114.689 115.700 -0.182 0.000 2.711 189 S HA -0.059 4.411 4.470 0.000 0.000 0.237 189 S C 1.365 175.903 174.600 -0.104 0.000 0.971 189 S CA 0.904 59.040 58.200 -0.107 0.000 0.964 189 S CB -0.066 63.088 63.200 -0.077 0.000 0.775 189 S HN 0.254 nan 8.310 nan 0.000 0.540 190 K N -0.679 119.630 120.400 -0.151 0.000 2.618 190 K HA 0.259 4.579 4.320 0.000 0.000 0.205 190 K C 0.856 177.400 176.600 -0.093 0.000 1.445 190 K CA 0.449 56.673 56.287 -0.104 0.000 1.034 190 K CB 0.244 32.687 32.500 -0.095 0.000 1.209 190 K HN 0.381 nan 8.250 nan 0.000 0.627 191 G N 2.928 111.639 108.800 -0.149 0.000 2.258 191 G HA2 -0.339 3.621 3.960 0.000 0.000 0.274 191 G HA3 -0.339 3.621 3.960 0.000 0.000 0.274 191 G C -0.375 174.587 174.900 0.103 0.000 1.021 191 G CA 1.563 46.666 45.100 0.005 0.000 0.798 191 G HN 0.416 nan 8.290 nan 0.000 0.507 192 K N -1.057 119.345 120.400 0.002 0.000 2.482 192 K HA 0.793 5.113 4.320 0.000 0.000 0.257 192 K C 0.055 176.722 176.600 0.112 0.000 0.969 192 K CA -1.458 54.884 56.287 0.093 0.000 0.842 192 K CB 1.669 34.190 32.500 0.035 0.000 1.359 192 K HN 0.038 nan 8.250 nan 0.000 0.441 193 L N 1.748 123.072 121.223 0.168 0.000 2.456 193 L HA 0.193 4.533 4.340 0.000 0.000 0.272 193 L C -0.077 176.831 176.870 0.063 0.000 1.189 193 L CA 0.149 55.073 54.840 0.140 0.000 0.846 193 L CB 0.475 42.599 42.059 0.110 0.000 1.111 193 L HN 0.682 nan 8.230 nan 0.000 0.475 194 E N 1.467 121.699 120.200 0.053 0.000 2.222 194 E HA 0.493 4.843 4.350 0.000 0.000 0.267 194 E C -1.279 175.348 176.600 0.046 0.000 0.884 194 E CA -0.550 55.870 56.400 0.033 0.000 0.764 194 E CB 2.298 32.006 29.700 0.014 0.000 1.169 194 E HN 0.507 nan 8.360 nan 0.000 0.413 195 S N 2.460 118.188 115.700 0.046 0.000 2.542 195 S HA 0.657 5.127 4.470 0.000 0.000 0.293 195 S C -0.792 173.868 174.600 0.100 0.000 1.089 195 S CA -0.867 57.376 58.200 0.073 0.000 0.961 195 S CB 1.237 64.465 63.200 0.048 0.000 1.062 195 S HN 0.353 nan 8.310 nan 0.000 0.483 196 M N 1.813 121.506 119.600 0.155 0.000 2.531 196 M HA 0.404 4.884 4.480 0.000 0.000 0.286 196 M C -0.855 175.585 176.300 0.234 0.000 1.232 196 M CA -0.761 54.634 55.300 0.159 0.000 0.877 196 M CB 1.806 34.454 32.600 0.080 0.000 1.726 196 M HN 0.396 nan 8.290 nan 0.000 0.463 197 V N 1.697 121.717 119.914 0.178 0.000 2.694 197 V HA 0.044 4.164 4.120 0.000 0.000 0.306 197 V C 0.958 176.984 176.094 -0.112 0.000 1.054 197 V CA 0.414 62.657 62.300 -0.096 0.000 1.161 197 V CB 0.845 32.602 31.823 -0.110 0.000 0.916 197 V HN 0.981 nan 8.190 nan 0.000 0.490 198 S N 0.000 115.574 115.700 -0.210 0.000 2.498 198 S HA 0.000 4.470 4.470 0.000 0.000 0.327 198 S CA 0.000 58.127 58.200 -0.122 0.000 1.107 198 S CB 0.000 63.130 63.200 -0.116 0.000 0.593 198 S HN 0.000 nan 8.310 nan 0.000 0.517