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 1rqc_1_A DATA FIRST_RESID 66 DATA SEQUENCE KIVKYPDPIL RRRSEEVTNF DDNLKRVVRK XFDIXYESKG IGLSAPQVNI DATA SEQUENCE SKRIIVWNAL YEKRKEENER IFINPSIVEQ SLVKLKLIEG CLSFPGIEGK DATA SEQUENCE VERPSIVSIS YYDINGYKHL KILKGIHSRI FQHEFDHLNG TLFIDKXTQV DATA SEQUENCE DKKKVRPKLN ELIRDYKATH SEEPLEHH 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 66 K HA 0.000 nan 4.320 nan 0.000 0.191 66 K C 0.000 176.590 176.600 -0.017 0.000 0.988 66 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 66 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 67 I N 5.293 125.852 120.570 -0.017 0.000 2.668 67 I HA 0.144 4.314 4.170 0.000 0.000 0.285 67 I C 0.408 176.511 176.117 -0.024 0.000 1.168 67 I CA -0.062 61.221 61.300 -0.029 0.000 1.424 67 I CB 0.359 38.345 38.000 -0.022 0.000 1.377 67 I HN 0.432 nan 8.210 nan 0.000 0.560 68 V N 5.535 125.427 119.914 -0.036 0.000 3.262 68 V HA 0.615 4.735 4.120 0.000 0.000 0.313 68 V C -0.279 175.788 176.094 -0.045 0.000 1.070 68 V CA -0.561 61.723 62.300 -0.027 0.000 1.049 68 V CB 1.497 33.304 31.823 -0.027 0.000 1.157 68 V HN 0.821 nan 8.190 nan 0.000 0.454 69 K N 0.512 120.879 120.400 -0.055 0.000 2.508 69 K HA 0.397 4.717 4.320 0.000 0.000 0.260 69 K C -1.680 174.802 176.600 -0.198 0.000 0.949 69 K CA -0.779 55.441 56.287 -0.112 0.000 0.834 69 K CB 2.197 34.667 32.500 -0.049 0.000 1.365 69 K HN 0.795 nan 8.250 nan 0.000 0.437 70 Y N 3.893 123.889 120.300 -0.507 0.000 2.712 70 Y HA 0.048 4.598 4.550 0.000 0.000 0.333 70 Y C -1.985 173.680 175.900 -0.392 0.000 1.225 70 Y CA -0.805 56.972 58.100 -0.538 0.000 1.499 70 Y CB 0.693 38.591 38.460 -0.936 0.000 1.288 70 Y HN 0.301 nan 8.280 nan 0.000 0.575 71 P HA 0.100 nan 4.420 nan 0.000 0.202 71 P C -0.995 175.747 177.300 -0.931 0.000 1.871 71 P CA -0.391 62.045 63.100 -1.107 0.000 1.068 71 P CB 0.268 31.145 31.700 -1.371 0.000 1.818 72 D N 2.659 122.628 120.400 -0.719 0.000 2.525 72 D HA -0.032 4.609 4.640 0.000 0.000 0.235 72 D C -1.332 174.804 176.300 -0.274 0.000 1.137 72 D CA -0.759 52.969 54.000 -0.453 0.000 0.868 72 D CB 1.221 41.929 40.800 -0.153 0.000 1.180 72 D HN 0.137 nan 8.370 nan 0.000 0.465 73 P HA 0.074 nan 4.420 nan 0.000 0.249 73 P C 1.423 178.696 177.300 -0.045 0.000 1.229 73 P CA 0.025 63.066 63.100 -0.098 0.000 0.788 73 P CB 0.290 31.958 31.700 -0.053 0.000 1.072 74 I N -0.649 119.900 120.570 -0.035 0.000 2.353 74 I HA -0.160 4.010 4.170 0.000 0.000 0.248 74 I C 1.548 177.659 176.117 -0.009 0.000 1.119 74 I CA 1.032 62.322 61.300 -0.017 0.000 1.417 74 I CB -0.372 37.621 38.000 -0.011 0.000 1.078 74 I HN -0.208 nan 8.210 nan 0.000 0.421 75 L N 0.602 121.822 121.223 -0.005 0.000 2.551 75 L HA -0.106 4.234 4.340 0.000 0.000 0.230 75 L C 1.781 178.674 176.870 0.038 0.000 1.163 75 L CA 1.390 56.256 54.840 0.044 0.000 0.826 75 L CB -0.927 41.177 42.059 0.076 0.000 0.943 75 L HN 0.201 nan 8.230 nan 0.000 0.452 76 R N -1.312 119.193 120.500 0.008 0.000 2.508 76 R HA 0.258 4.598 4.340 0.000 0.000 0.300 76 R C 0.269 176.562 176.300 -0.013 0.000 0.970 76 R CA -0.064 56.037 56.100 0.001 0.000 1.102 76 R CB 0.472 30.774 30.300 0.004 0.000 1.246 76 R HN 0.224 nan 8.270 nan 0.000 0.539 77 R N 1.079 121.570 120.500 -0.015 0.000 2.428 77 R HA 0.279 4.620 4.340 0.000 0.000 0.294 77 R C 0.050 176.332 176.300 -0.030 0.000 1.000 77 R CA -0.600 55.488 56.100 -0.019 0.000 0.960 77 R CB 1.641 31.932 30.300 -0.016 0.000 1.076 77 R HN -0.125 nan 8.270 nan 0.000 0.475 78 R N 1.865 122.345 120.500 -0.032 0.000 2.343 78 R HA 0.053 4.393 4.340 0.000 0.000 0.326 78 R C -0.472 175.804 176.300 -0.041 0.000 1.055 78 R CA 0.182 56.255 56.100 -0.044 0.000 0.961 78 R CB 0.544 30.822 30.300 -0.038 0.000 0.978 78 R HN 0.491 nan 8.270 nan 0.000 0.443 79 S N 2.906 118.574 115.700 -0.052 0.000 2.573 79 S HA 0.015 4.485 4.470 0.000 0.000 0.277 79 S C -0.205 174.375 174.600 -0.033 0.000 1.346 79 S CA -0.118 58.055 58.200 -0.044 0.000 1.034 79 S CB 0.640 63.809 63.200 -0.053 0.000 0.879 79 S HN 0.572 nan 8.310 nan 0.000 0.528 80 E N 1.171 121.354 120.200 -0.028 0.000 2.222 80 E HA 0.226 4.576 4.350 0.000 0.000 0.272 80 E C -0.718 175.869 176.600 -0.022 0.000 0.982 80 E CA -0.636 55.751 56.400 -0.022 0.000 0.842 80 E CB 1.026 30.710 29.700 -0.025 0.000 1.144 80 E HN 0.512 nan 8.360 nan 0.000 0.397 81 E N 0.780 120.972 120.200 -0.013 0.000 2.384 81 E HA 0.064 4.414 4.350 0.000 0.000 0.266 81 E C -0.705 175.855 176.600 -0.066 0.000 1.012 81 E CA -0.104 56.286 56.400 -0.017 0.000 0.901 81 E CB 0.883 30.581 29.700 -0.003 0.000 0.967 81 E HN 0.118 nan 8.360 nan 0.000 0.435 82 V N 3.038 122.881 119.914 -0.118 0.000 2.843 82 V HA 0.024 4.145 4.120 0.000 0.000 0.305 82 V C 1.340 177.290 176.094 -0.240 0.000 1.065 82 V CA 1.184 63.335 62.300 -0.248 0.000 1.116 82 V CB 1.200 32.762 31.823 -0.435 0.000 0.968 82 V HN 1.068 nan 8.190 nan 0.000 0.487 83 T N -0.878 113.539 114.554 -0.229 0.000 3.057 83 T HA 0.139 4.489 4.350 0.000 0.000 0.254 83 T C 0.525 175.206 174.700 -0.032 0.000 0.965 83 T CA -0.279 61.781 62.100 -0.066 0.000 0.978 83 T CB 0.168 69.025 68.868 -0.019 0.000 1.169 83 T HN 0.479 nan 8.240 nan 0.000 0.489 84 N N 1.904 120.518 118.700 -0.144 0.000 2.437 84 N HA 0.326 5.066 4.740 0.000 0.000 0.243 84 N C -1.486 173.934 175.510 -0.150 0.000 1.041 84 N CA -0.278 52.740 53.050 -0.054 0.000 0.940 84 N CB 0.591 39.048 38.487 -0.049 0.000 1.133 84 N HN 0.281 nan 8.380 nan 0.000 0.506 85 F N 1.686 121.604 119.950 -0.053 0.000 2.660 85 F HA 0.145 4.672 4.527 0.000 0.000 0.342 85 F C 0.865 176.635 175.800 -0.050 0.000 1.195 85 F CA -0.959 57.007 58.000 -0.057 0.000 1.300 85 F CB -0.395 38.552 39.000 -0.089 0.000 1.616 85 F HN 0.365 nan 8.300 nan 0.000 0.592 86 D N -1.774 118.660 120.400 0.058 0.000 2.541 86 D HA 0.163 4.803 4.640 0.000 0.000 0.276 86 D C 0.901 177.216 176.300 0.025 0.000 1.190 86 D CA -0.472 53.552 54.000 0.040 0.000 1.095 86 D CB 0.445 41.257 40.800 0.019 0.000 1.173 86 D HN 0.052 nan 8.370 nan 0.000 0.604 87 D N -0.633 119.777 120.400 0.017 0.000 2.120 87 D HA -0.156 4.484 4.640 0.000 0.000 0.202 87 D C 1.540 177.844 176.300 0.007 0.000 0.972 87 D CA 0.946 54.955 54.000 0.016 0.000 0.837 87 D CB -0.896 39.913 40.800 0.015 0.000 0.989 87 D HN 0.508 nan 8.370 nan 0.000 0.469 88 N N 1.712 120.411 118.700 -0.002 0.000 2.073 88 N HA -0.257 4.483 4.740 0.000 0.000 0.199 88 N C 2.022 177.522 175.510 -0.018 0.000 1.023 88 N CA 1.575 54.618 53.050 -0.011 0.000 0.880 88 N CB -0.733 37.743 38.487 -0.019 0.000 1.052 88 N HN 0.198 nan 8.380 nan 0.000 0.449 89 L N -0.175 121.029 121.223 -0.031 0.000 2.013 89 L HA -0.204 4.136 4.340 0.000 0.000 0.212 89 L C 2.375 179.236 176.870 -0.014 0.000 1.073 89 L CA 1.679 56.492 54.840 -0.046 0.000 0.753 89 L CB -0.332 41.679 42.059 -0.079 0.000 0.890 89 L HN 0.339 nan 8.230 nan 0.000 0.432 90 K N -0.891 119.514 120.400 0.009 0.000 2.103 90 K HA -0.209 4.111 4.320 0.000 0.000 0.207 90 K C 2.213 178.835 176.600 0.036 0.000 1.048 90 K CA 1.331 57.636 56.287 0.031 0.000 0.930 90 K CB -0.070 32.452 32.500 0.036 0.000 0.716 90 K HN 0.271 nan 8.250 nan 0.000 0.444 91 R N 0.165 120.679 120.500 0.023 0.000 2.062 91 R HA -0.064 4.276 4.340 0.000 0.000 0.229 91 R C 2.241 178.551 176.300 0.017 0.000 1.128 91 R CA 0.948 57.064 56.100 0.025 0.000 0.960 91 R CB -0.241 30.068 30.300 0.015 0.000 0.855 91 R HN -0.007 nan 8.270 nan 0.000 0.432 92 V N 0.439 120.351 119.914 -0.004 0.000 2.252 92 V HA -0.270 3.851 4.120 0.000 0.000 0.249 92 V C 2.309 178.387 176.094 -0.027 0.000 1.056 92 V CA 1.818 64.104 62.300 -0.022 0.000 1.022 92 V CB -0.348 31.449 31.823 -0.042 0.000 0.641 92 V HN 0.164 nan 8.190 nan 0.000 0.445 93 V N -0.567 119.335 119.914 -0.020 0.000 2.392 93 V HA -0.258 3.862 4.120 0.000 0.000 0.249 93 V C 2.649 178.776 176.094 0.054 0.000 1.059 93 V CA 2.069 64.353 62.300 -0.027 0.000 1.051 93 V CB -0.734 31.096 31.823 0.012 0.000 0.658 93 V HN 0.415 nan 8.190 nan 0.000 0.455 94 R N 0.581 121.142 120.500 0.102 0.000 2.080 94 R HA -0.056 4.284 4.340 0.000 0.000 0.236 94 R C 1.487 177.871 176.300 0.140 0.000 1.137 94 R CA 1.261 57.457 56.100 0.161 0.000 0.943 94 R CB -0.580 29.784 30.300 0.106 0.000 0.846 94 R HN 0.258 nan 8.270 nan 0.000 0.431 98 D N 1.927 122.461 120.400 0.222 0.000 2.088 98 D HA -0.084 4.556 4.640 0.000 0.000 0.191 98 D C 1.419 177.807 176.300 0.148 0.000 0.992 98 D CA 1.473 55.608 54.000 0.224 0.000 0.831 98 D CB -0.346 40.545 40.800 0.151 0.000 0.973 98 D HN 0.085 nan 8.370 nan 0.000 0.447 102 E N 0.714 121.073 120.200 0.264 0.000 2.338 102 E HA -0.055 4.295 4.350 0.000 0.000 0.197 102 E C 0.375 177.050 176.600 0.125 0.000 1.007 102 E CA 1.289 57.788 56.400 0.166 0.000 0.849 102 E CB 0.082 29.857 29.700 0.123 0.000 0.774 102 E HN 0.263 nan 8.360 nan 0.000 0.506 103 S N 0.832 116.598 115.700 0.110 0.000 2.561 103 S HA 0.104 4.575 4.470 0.000 0.000 0.245 103 S C -0.242 174.418 174.600 0.100 0.000 1.001 103 S CA -0.330 57.916 58.200 0.077 0.000 1.002 103 S CB 0.306 63.524 63.200 0.031 0.000 0.805 103 S HN 0.215 nan 8.310 nan 0.000 0.458 104 K N 0.160 120.672 120.400 0.188 0.000 2.960 104 K HA -0.176 4.144 4.320 0.000 0.000 0.259 104 K C 0.388 177.152 176.600 0.273 0.000 1.025 104 K CA 0.788 57.265 56.287 0.318 0.000 0.756 104 K CB -2.415 30.213 32.500 0.213 0.000 1.221 104 K HN 0.498 nan 8.250 nan 0.000 0.483 105 G N 0.586 109.366 108.800 -0.034 0.000 2.388 105 G HA2 0.536 4.496 3.960 0.000 0.000 0.330 105 G HA3 0.536 4.496 3.960 0.000 0.000 0.330 105 G C 0.746 175.154 174.900 -0.820 0.000 1.142 105 G CA -0.681 44.237 45.100 -0.304 0.000 0.908 105 G HN 0.151 nan 8.290 nan 0.000 0.473 106 I N 1.304 121.421 120.570 -0.755 0.000 2.333 106 I HA 0.236 4.406 4.170 0.000 0.000 0.246 106 I C 1.329 177.261 176.117 -0.309 0.000 1.106 106 I CA 1.098 61.965 61.300 -0.721 0.000 1.411 106 I CB 0.146 37.936 38.000 -0.349 0.000 1.082 106 I HN 0.521 nan 8.210 nan 0.000 0.420 107 G N -0.126 108.530 108.800 -0.240 0.000 2.714 107 G HA2 0.618 4.578 3.960 0.000 0.000 0.292 107 G HA3 0.618 4.578 3.960 0.000 0.000 0.292 107 G C -1.884 172.940 174.900 -0.127 0.000 1.308 107 G CA -0.440 44.613 45.100 -0.079 0.000 0.964 107 G HN 0.107 nan 8.290 nan 0.000 0.484 108 L N 0.146 121.316 121.223 -0.087 0.000 2.643 108 L HA 0.595 4.935 4.340 0.000 0.000 0.257 108 L C -0.205 176.574 176.870 -0.150 0.000 0.922 108 L CA -0.348 54.394 54.840 -0.163 0.000 0.909 108 L CB 2.016 43.948 42.059 -0.212 0.000 1.424 108 L HN 0.905 nan 8.230 nan 0.000 0.422 109 S N 2.513 118.095 115.700 -0.196 0.000 2.689 109 S HA 0.848 5.318 4.470 0.000 0.000 0.306 109 S C 0.865 175.369 174.600 -0.160 0.000 1.104 109 S CA -0.191 57.919 58.200 -0.150 0.000 0.973 109 S CB 1.683 64.808 63.200 -0.126 0.000 1.121 109 S HN 0.989 nan 8.310 nan 0.000 0.523 110 A N 0.807 123.560 122.820 -0.112 0.000 1.898 110 A HA 0.166 4.487 4.320 0.000 0.000 0.216 110 A C -0.653 176.877 177.584 -0.091 0.000 1.181 110 A CA 1.242 53.219 52.037 -0.100 0.000 0.620 110 A CB -2.084 16.870 19.000 -0.077 0.000 0.819 110 A HN 0.698 nan 8.150 nan 0.000 0.442 111 P HA -0.151 nan 4.420 nan 0.000 0.221 111 P C 1.181 178.430 177.300 -0.085 0.000 1.145 111 P CA 1.117 64.179 63.100 -0.062 0.000 0.795 111 P CB -0.123 31.559 31.700 -0.029 0.000 0.775 112 Q N -0.624 119.086 119.800 -0.151 0.000 2.437 112 Q HA -0.019 4.322 4.340 0.000 0.000 0.210 112 Q C 0.838 176.771 176.000 -0.111 0.000 0.972 112 Q CA 0.875 56.575 55.803 -0.171 0.000 0.903 112 Q CB -0.054 28.510 28.738 -0.290 0.000 0.967 112 Q HN 0.239 nan 8.270 nan 0.000 0.486 113 V N -2.982 116.876 119.914 -0.093 0.000 2.909 113 V HA 0.266 4.386 4.120 0.000 0.000 0.362 113 V C 0.028 176.092 176.094 -0.049 0.000 1.356 113 V CA -0.468 61.792 62.300 -0.067 0.000 1.195 113 V CB -0.300 31.480 31.823 -0.070 0.000 1.256 113 V HN 0.388 nan 8.190 nan 0.000 0.567 114 N N 0.984 119.657 118.700 -0.045 0.000 2.758 114 N HA -0.153 4.587 4.740 0.000 0.000 0.248 114 N C -0.538 174.952 175.510 -0.033 0.000 1.076 114 N CA 0.677 53.708 53.050 -0.031 0.000 0.696 114 N CB -0.504 37.972 38.487 -0.018 0.000 0.979 114 N HN 0.741 nan 8.380 nan 0.000 0.550 115 I N 0.857 121.401 120.570 -0.042 0.000 2.476 115 I HA 0.054 4.224 4.170 0.000 0.000 0.281 115 I C 0.632 176.723 176.117 -0.043 0.000 1.040 115 I CA -0.397 60.877 61.300 -0.043 0.000 1.094 115 I CB 1.688 39.657 38.000 -0.051 0.000 1.219 115 I HN -0.025 nan 8.210 nan 0.000 0.450 116 S N 6.021 121.699 115.700 -0.036 0.000 3.593 116 S HA 0.144 4.615 4.470 0.000 0.000 0.224 116 S C 0.105 174.682 174.600 -0.039 0.000 1.333 116 S CA 0.088 58.268 58.200 -0.034 0.000 1.164 116 S CB -0.782 62.402 63.200 -0.027 0.000 1.281 116 S HN 0.339 nan 8.310 nan 0.000 0.457 117 K N 1.498 121.871 120.400 -0.045 0.000 2.375 117 K HA 0.326 4.646 4.320 0.000 0.000 0.249 117 K C -0.335 176.243 176.600 -0.038 0.000 0.942 117 K CA -0.785 55.473 56.287 -0.048 0.000 0.806 117 K CB 1.318 33.780 32.500 -0.064 0.000 1.227 117 K HN 0.234 nan 8.250 nan 0.000 0.430 118 R N 2.478 122.965 120.500 -0.021 0.000 3.688 118 R HA 0.246 4.586 4.340 0.000 0.000 0.194 118 R C -0.095 176.233 176.300 0.047 0.000 1.677 118 R CA 0.142 56.251 56.100 0.015 0.000 1.351 118 R CB -0.756 29.577 30.300 0.055 0.000 1.338 118 R HN 0.356 nan 8.270 nan 0.000 0.731 119 I N 1.980 122.560 120.570 0.018 0.000 2.569 119 I HA 0.472 4.642 4.170 0.000 0.000 0.296 119 I C -0.097 176.037 176.117 0.029 0.000 1.028 119 I CA -0.784 60.533 61.300 0.029 0.000 1.082 119 I CB 2.163 40.144 38.000 -0.031 0.000 1.264 119 I HN 0.197 nan 8.210 nan 0.000 0.429 120 I N 5.874 126.496 120.570 0.087 0.000 2.619 120 I HA 0.594 4.765 4.170 0.000 0.000 0.292 120 I C -1.040 175.145 176.117 0.114 0.000 1.100 120 I CA -0.876 60.494 61.300 0.117 0.000 1.043 120 I CB 2.429 40.562 38.000 0.222 0.000 1.239 120 I HN 0.326 nan 8.210 nan 0.000 0.420 121 V N 2.230 122.167 119.914 0.038 0.000 3.114 121 V HA 0.835 4.955 4.120 0.000 0.000 0.308 121 V C -1.596 174.604 176.094 0.177 0.000 1.168 121 V CA -0.536 61.709 62.300 -0.092 0.000 1.015 121 V CB 1.843 33.224 31.823 -0.737 0.000 1.050 121 V HN 1.035 nan 8.190 nan 0.000 0.433 122 W N 1.110 122.503 121.300 0.154 0.000 2.895 122 W HA 0.815 5.476 4.660 0.000 0.000 0.377 122 W C -2.089 174.612 176.519 0.303 0.000 1.191 122 W CA -0.666 56.780 57.345 0.169 0.000 1.179 122 W CB 1.290 30.813 29.460 0.105 0.000 1.469 122 W HN 0.802 nan 8.180 nan 0.000 0.577 123 N N 0.258 119.308 118.700 0.583 0.000 2.478 123 N HA 0.411 5.151 4.740 0.000 0.000 0.291 123 N C 0.185 175.983 175.510 0.481 0.000 1.090 123 N CA 0.191 53.527 53.050 0.476 0.000 0.911 123 N CB 2.347 41.074 38.487 0.400 0.000 1.546 123 N HN 0.881 nan 8.380 nan 0.000 0.500 124 A N 2.982 126.079 122.820 0.461 0.000 2.015 124 A HA 0.073 4.393 4.320 0.000 0.000 0.219 124 A C 0.659 178.414 177.584 0.285 0.000 1.163 124 A CA 1.122 53.334 52.037 0.291 0.000 0.646 124 A CB -0.279 18.850 19.000 0.215 0.000 0.806 124 A HN 0.565 nan 8.150 nan 0.000 0.448 125 L N -1.257 120.150 121.223 0.308 0.000 2.529 125 L HA 0.340 4.680 4.340 0.000 0.000 0.246 125 L C 0.336 177.366 176.870 0.266 0.000 1.394 125 L CA -0.781 54.194 54.840 0.226 0.000 0.906 125 L CB 0.171 42.307 42.059 0.128 0.000 1.170 125 L HN 0.365 nan 8.230 nan 0.000 0.501 126 Y N -1.108 119.299 120.300 0.180 0.000 2.561 126 Y HA 0.150 4.700 4.550 0.000 0.000 0.291 126 Y C 1.798 177.788 175.900 0.151 0.000 1.141 126 Y CA -0.115 58.137 58.100 0.253 0.000 1.303 126 Y CB -0.476 38.185 38.460 0.335 0.000 1.015 126 Y HN 0.320 nan 8.280 nan 0.000 0.547 127 E N 1.831 121.758 120.200 -0.455 0.000 2.236 127 E HA -0.223 4.127 4.350 0.000 0.000 0.205 127 E C -0.023 176.494 176.600 -0.138 0.000 1.028 127 E CA 1.788 57.991 56.400 -0.328 0.000 0.827 127 E CB -0.324 29.243 29.700 -0.220 0.000 0.735 127 E HN 0.636 nan 8.360 nan 0.000 0.470 128 K N 0.326 120.687 120.400 -0.065 0.000 2.992 128 K HA 0.228 4.548 4.320 0.000 0.000 0.178 128 K C -0.946 175.622 176.600 -0.052 0.000 1.122 128 K CA -0.304 55.950 56.287 -0.055 0.000 0.926 128 K CB 0.403 32.879 32.500 -0.041 0.000 1.121 128 K HN 0.006 nan 8.250 nan 0.000 0.610 129 R N 0.996 121.425 120.500 -0.119 0.000 2.489 129 R HA -0.022 4.318 4.340 0.000 0.000 0.287 129 R C -0.481 175.696 176.300 -0.205 0.000 0.902 129 R CA 0.528 56.448 56.100 -0.299 0.000 1.136 129 R CB 0.040 29.751 30.300 -0.983 0.000 0.872 129 R HN 0.364 nan 8.270 nan 0.000 0.421 130 K N 1.582 121.921 120.400 -0.102 0.000 2.542 130 K HA 0.130 4.450 4.320 0.000 0.000 0.259 130 K C -0.935 175.624 176.600 -0.069 0.000 0.932 130 K CA -0.910 55.332 56.287 -0.075 0.000 0.820 130 K CB 1.989 34.470 32.500 -0.031 0.000 1.345 130 K HN 0.544 nan 8.250 nan 0.000 0.432 131 E N 2.187 122.341 120.200 -0.076 0.000 2.442 131 E HA -0.092 4.258 4.350 0.000 0.000 0.262 131 E C -0.022 176.542 176.600 -0.059 0.000 1.004 131 E CA 0.654 57.008 56.400 -0.077 0.000 0.928 131 E CB 0.561 30.227 29.700 -0.056 0.000 0.937 131 E HN 0.603 nan 8.360 nan 0.000 0.446 132 E N 0.623 120.779 120.200 -0.074 0.000 3.562 132 E HA -0.296 4.054 4.350 0.000 0.000 0.298 132 E C 0.648 177.229 176.600 -0.033 0.000 0.830 132 E CA 1.356 57.724 56.400 -0.054 0.000 1.013 132 E CB -1.352 28.328 29.700 -0.033 0.000 1.510 132 E HN 0.653 nan 8.360 nan 0.000 0.463 133 N N 0.130 118.818 118.700 -0.020 0.000 2.353 133 N HA -0.031 4.709 4.740 0.000 0.000 0.185 133 N C -0.407 175.125 175.510 0.036 0.000 1.098 133 N CA 0.103 53.173 53.050 0.034 0.000 0.872 133 N CB 0.356 38.878 38.487 0.058 0.000 0.970 133 N HN 0.265 nan 8.380 nan 0.000 0.467 134 E N 1.039 121.205 120.200 -0.056 0.000 2.283 134 E HA 0.220 4.570 4.350 0.000 0.000 0.278 134 E C -0.472 176.067 176.600 -0.101 0.000 1.027 134 E CA -0.186 56.153 56.400 -0.103 0.000 0.843 134 E CB 1.183 30.636 29.700 -0.411 0.000 1.062 134 E HN 0.139 nan 8.360 nan 0.000 0.401 135 R N 3.014 123.419 120.500 -0.157 0.000 2.494 135 R HA 0.566 4.906 4.340 0.000 0.000 0.305 135 R C -0.401 175.604 176.300 -0.492 0.000 0.959 135 R CA -0.663 55.151 56.100 -0.477 0.000 0.864 135 R CB 1.253 31.089 30.300 -0.773 0.000 1.159 135 R HN 0.455 nan 8.270 nan 0.000 0.446 136 I N 2.743 122.872 120.570 -0.735 0.000 2.545 136 I HA 0.455 4.625 4.170 0.000 0.000 0.292 136 I C -1.047 174.524 176.117 -0.910 0.000 1.040 136 I CA -0.855 60.138 61.300 -0.511 0.000 1.068 136 I CB 1.624 39.510 38.000 -0.189 0.000 1.251 136 I HN 0.429 nan 8.210 nan 0.000 0.424 137 F N 6.345 126.238 119.950 -0.095 0.000 2.659 137 F HA 0.478 5.006 4.527 0.000 0.000 0.342 137 F C -0.461 175.457 175.800 0.197 0.000 1.168 137 F CA -0.453 57.546 58.000 -0.001 0.000 1.003 137 F CB 1.124 40.071 39.000 -0.089 0.000 1.267 137 F HN 0.100 nan 8.300 nan 0.000 0.463 138 I N 3.609 124.450 120.570 0.452 0.000 2.428 138 I HA 0.305 4.475 4.170 0.000 0.000 0.296 138 I C 0.223 176.643 176.117 0.505 0.000 0.985 138 I CA -0.579 60.949 61.300 0.380 0.000 1.260 138 I CB 0.702 38.895 38.000 0.322 0.000 1.389 138 I HN 0.486 nan 8.210 nan 0.000 0.484 139 N N 3.458 122.378 118.700 0.367 0.000 2.669 139 N HA -0.149 4.591 4.740 0.000 0.000 0.266 139 N C -2.470 173.364 175.510 0.539 0.000 1.024 139 N CA 0.166 53.451 53.050 0.392 0.000 0.766 139 N CB -1.341 37.323 38.487 0.295 0.000 0.898 139 N HN 0.324 nan 8.380 nan 0.000 0.548 140 P HA 0.358 nan 4.420 nan 0.000 0.276 140 P C -0.256 177.363 177.300 0.532 0.000 1.261 140 P CA -0.207 63.244 63.100 0.586 0.000 0.800 140 P CB 1.096 33.187 31.700 0.651 0.000 1.066 141 S N -0.047 115.837 115.700 0.306 0.000 2.543 141 S HA 0.522 4.992 4.470 0.000 0.000 0.271 141 S C -1.032 173.525 174.600 -0.072 0.000 1.148 141 S CA -0.585 57.712 58.200 0.162 0.000 0.914 141 S CB 0.351 63.681 63.200 0.216 0.000 1.096 141 S HN 0.226 nan 8.310 nan 0.000 0.471 142 I N 4.402 124.851 120.570 -0.201 0.000 2.315 142 I HA 0.256 4.426 4.170 0.000 0.000 0.291 142 I C 1.181 177.268 176.117 -0.050 0.000 1.006 142 I CA -0.337 60.857 61.300 -0.176 0.000 1.265 142 I CB 1.662 39.541 38.000 -0.201 0.000 1.387 142 I HN 0.609 nan 8.210 nan 0.000 0.475 143 V N 1.803 121.691 119.914 -0.044 0.000 3.565 143 V HA 0.415 4.535 4.120 0.000 0.000 0.260 143 V C 0.538 176.627 176.094 -0.009 0.000 1.231 143 V CA 0.623 62.917 62.300 -0.008 0.000 1.100 143 V CB 0.137 31.960 31.823 -0.001 0.000 0.807 143 V HN 0.728 nan 8.190 nan 0.000 0.454 144 E N 0.267 120.452 120.200 -0.025 0.000 2.388 144 E HA 0.440 4.790 4.350 0.000 0.000 0.280 144 E C -1.757 174.828 176.600 -0.026 0.000 1.019 144 E CA -0.391 55.999 56.400 -0.017 0.000 0.806 144 E CB 2.543 32.235 29.700 -0.014 0.000 1.246 144 E HN 0.671 nan 8.360 nan 0.000 0.443 145 Q N -0.077 119.715 119.800 -0.013 0.000 2.423 145 Q HA 0.596 4.936 4.340 0.000 0.000 0.278 145 Q C -0.220 175.776 176.000 -0.007 0.000 1.097 145 Q CA -1.052 54.744 55.803 -0.012 0.000 0.809 145 Q CB 1.897 30.636 28.738 0.001 0.000 1.391 145 Q HN 0.536 nan 8.270 nan 0.000 0.428 146 S N 0.506 116.202 115.700 -0.006 0.000 2.608 146 S HA 0.268 4.738 4.470 0.000 0.000 0.261 146 S C 0.854 175.454 174.600 0.000 0.000 1.314 146 S CA -0.591 57.607 58.200 -0.003 0.000 0.992 146 S CB 0.393 63.592 63.200 -0.003 0.000 0.935 146 S HN 0.674 nan 8.310 nan 0.000 0.564 147 L N 0.396 121.620 121.223 0.001 0.000 2.202 147 L HA 0.158 4.499 4.340 0.000 0.000 0.205 147 L C 0.486 177.357 176.870 0.001 0.000 1.083 147 L CA -0.057 54.784 54.840 0.002 0.000 0.790 147 L CB -0.589 41.471 42.059 0.002 0.000 0.942 147 L HN 0.458 nan 8.230 nan 0.000 0.452 148 V N 2.389 122.303 119.914 0.001 0.000 2.621 148 V HA -0.158 3.962 4.120 0.000 0.000 0.300 148 V C 0.353 176.447 176.094 0.001 0.000 1.031 148 V CA 0.951 63.252 62.300 0.001 0.000 1.210 148 V CB -0.623 31.201 31.823 0.001 0.000 0.864 148 V HN 0.273 nan 8.190 nan 0.000 0.477 149 K N 5.055 125.456 120.400 0.000 0.000 2.211 149 K HA 0.938 5.258 4.320 0.000 0.000 0.237 149 K C -0.866 175.734 176.600 -0.001 0.000 1.002 149 K CA -0.765 55.522 56.287 0.000 0.000 0.885 149 K CB 1.717 34.217 32.500 -0.000 0.000 1.136 149 K HN 0.556 nan 8.250 nan 0.000 0.448 150 L N -1.764 119.458 121.223 -0.001 0.000 2.518 150 L HA 0.534 4.875 4.340 0.000 0.000 0.257 150 L C -1.274 175.594 176.870 -0.003 0.000 0.980 150 L CA -1.234 53.604 54.840 -0.003 0.000 0.837 150 L CB 1.517 43.574 42.059 -0.003 0.000 1.410 150 L HN 0.278 nan 8.230 nan 0.000 0.410 151 K N 2.465 122.862 120.400 -0.005 0.000 2.211 151 K HA 0.792 5.112 4.320 0.000 0.000 0.275 151 K C -1.213 175.385 176.600 -0.003 0.000 1.024 151 K CA -0.448 55.836 56.287 -0.005 0.000 0.887 151 K CB 1.620 34.114 32.500 -0.010 0.000 1.084 151 K HN 0.492 nan 8.250 nan 0.000 0.463 152 L N 2.550 123.774 121.223 0.001 0.000 2.309 152 L HA 0.553 4.893 4.340 0.000 0.000 0.261 152 L C -0.079 176.797 176.870 0.012 0.000 1.021 152 L CA -1.325 53.515 54.840 -0.000 0.000 0.823 152 L CB 1.405 43.458 42.059 -0.010 0.000 1.366 152 L HN 0.444 nan 8.230 nan 0.000 0.423 153 I N 1.093 121.669 120.570 0.010 0.000 2.471 153 I HA 0.140 4.310 4.170 0.000 0.000 0.286 153 I C 0.043 176.180 176.117 0.032 0.000 1.079 153 I CA 0.463 61.779 61.300 0.027 0.000 1.398 153 I CB 0.729 38.741 38.000 0.019 0.000 1.403 153 I HN 0.563 nan 8.210 nan 0.000 0.530 154 E N 3.546 123.803 120.200 0.095 0.000 2.277 154 E HA 0.724 5.074 4.350 0.000 0.000 0.266 154 E C -0.434 176.229 176.600 0.105 0.000 0.901 154 E CA -0.715 55.723 56.400 0.063 0.000 0.782 154 E CB 2.289 32.103 29.700 0.190 0.000 1.228 154 E HN 0.709 nan 8.360 nan 0.000 0.424 155 G N 0.099 108.774 108.800 -0.208 0.000 2.949 155 G HA2 0.605 4.565 3.960 0.000 0.000 0.285 155 G HA3 0.605 4.565 3.960 0.000 0.000 0.285 155 G C -1.588 172.974 174.900 -0.564 0.000 1.395 155 G CA -0.388 44.586 45.100 -0.210 0.000 0.901 155 G HN 0.597 nan 8.290 nan 0.000 0.519 156 C N -0.156 118.975 119.300 -0.282 0.000 3.113 156 C HA 0.412 4.872 4.460 0.000 0.000 0.376 156 C C 0.577 175.600 174.990 0.055 0.000 1.077 156 C CA -0.559 58.372 59.018 -0.145 0.000 1.253 156 C CB 0.827 28.547 27.740 -0.034 0.000 1.637 156 C HN 0.628 nan 8.230 nan 0.000 0.535 157 L N 3.452 124.680 121.223 0.008 0.000 2.622 157 L HA 0.133 4.473 4.340 0.000 0.000 0.233 157 L C 2.106 178.996 176.870 0.034 0.000 1.156 157 L CA 1.460 56.304 54.840 0.007 0.000 0.866 157 L CB -0.438 41.590 42.059 -0.051 0.000 0.980 157 L HN 0.799 nan 8.230 nan 0.000 0.448 158 S N -1.638 114.113 115.700 0.086 0.000 2.517 158 S HA 0.244 4.714 4.470 0.000 0.000 0.214 158 S C 0.199 174.682 174.600 -0.195 0.000 0.991 158 S CA -0.151 58.022 58.200 -0.045 0.000 0.906 158 S CB 0.098 63.267 63.200 -0.051 0.000 0.789 158 S HN 0.210 nan 8.310 nan 0.000 0.513 159 F N 2.340 122.363 119.950 0.121 0.000 2.552 159 F HA 0.413 4.940 4.527 0.000 0.000 0.369 159 F C -2.904 172.961 175.800 0.109 0.000 1.112 159 F CA -2.469 55.618 58.000 0.145 0.000 1.129 159 F CB 1.220 40.350 39.000 0.216 0.000 1.360 159 F HN -0.124 nan 8.300 nan 0.000 0.473 160 P HA 0.219 nan 4.420 nan 0.000 0.275 160 P C 0.796 178.188 177.300 0.152 0.000 1.227 160 P CA 0.160 63.346 63.100 0.144 0.000 0.781 160 P CB 1.193 32.954 31.700 0.101 0.000 0.906 161 G N 2.396 111.270 108.800 0.123 0.000 2.212 161 G HA2 -0.265 3.695 3.960 0.000 0.000 0.267 161 G HA3 -0.265 3.695 3.960 0.000 0.000 0.267 161 G C 0.021 174.992 174.900 0.119 0.000 1.002 161 G CA -0.074 45.089 45.100 0.105 0.000 0.729 161 G HN 0.509 nan 8.290 nan 0.000 0.517 162 I N 0.269 120.941 120.570 0.170 0.000 2.362 162 I HA 0.481 4.651 4.170 0.000 0.000 0.289 162 I C -0.018 176.209 176.117 0.184 0.000 0.994 162 I CA -0.458 60.938 61.300 0.160 0.000 1.158 162 I CB 1.632 39.760 38.000 0.212 0.000 1.315 162 I HN 0.073 nan 8.210 nan 0.000 0.451 163 E N 3.844 124.105 120.200 0.102 0.000 2.331 163 E HA 0.746 5.096 4.350 0.000 0.000 0.275 163 E C -0.767 175.849 176.600 0.028 0.000 0.895 163 E CA -0.786 55.685 56.400 0.119 0.000 0.753 163 E CB 3.083 32.831 29.700 0.079 0.000 1.216 163 E HN 0.773 nan 8.360 nan 0.000 0.434 164 G N 1.640 110.465 108.800 0.042 0.000 2.646 164 G HA2 0.290 4.251 3.960 0.000 0.000 0.291 164 G HA3 0.290 4.251 3.960 0.000 0.000 0.291 164 G C -1.332 173.562 174.900 -0.011 0.000 1.445 164 G CA -0.826 44.243 45.100 -0.052 0.000 0.814 164 G HN 0.205 nan 8.290 nan 0.000 0.495 165 K N 0.122 120.501 120.400 -0.035 0.000 2.249 165 K HA 0.551 4.871 4.320 0.000 0.000 0.280 165 K C -0.662 175.918 176.600 -0.034 0.000 1.033 165 K CA -0.397 55.880 56.287 -0.018 0.000 0.946 165 K CB 2.006 34.492 32.500 -0.023 0.000 1.005 165 K HN 0.203 nan 8.250 nan 0.000 0.469 166 V N 1.984 121.898 119.914 0.000 0.000 2.709 166 V HA 0.185 4.305 4.120 0.000 0.000 0.308 166 V C -0.395 175.699 176.094 0.001 0.000 1.062 166 V CA -0.929 61.370 62.300 -0.003 0.000 0.901 166 V CB 1.945 33.801 31.823 0.055 0.000 1.003 166 V HN 0.739 nan 8.190 nan 0.000 0.425 167 E N 4.168 124.362 120.200 -0.011 0.000 2.167 167 E HA 0.554 4.904 4.350 0.000 0.000 0.284 167 E C -0.776 175.825 176.600 0.002 0.000 1.016 167 E CA -0.503 55.894 56.400 -0.006 0.000 0.817 167 E CB 0.767 30.459 29.700 -0.013 0.000 1.080 167 E HN 0.554 nan 8.360 nan 0.000 0.397 168 R N 4.256 124.760 120.500 0.007 0.000 2.740 168 R HA 0.395 4.736 4.340 0.000 0.000 0.273 168 R C -2.619 173.687 176.300 0.010 0.000 0.998 168 R CA -2.289 53.819 56.100 0.013 0.000 0.900 168 R CB 1.559 31.872 30.300 0.021 0.000 1.223 168 R HN 0.423 nan 8.270 nan 0.000 0.466 169 P HA -0.101 nan 4.420 nan 0.000 0.265 169 P C 0.442 177.745 177.300 0.005 0.000 1.187 169 P CA 0.399 63.504 63.100 0.008 0.000 0.766 169 P CB 0.954 32.660 31.700 0.009 0.000 0.820 170 S N 2.784 118.485 115.700 0.002 0.000 2.348 170 S HA -0.069 4.401 4.470 0.000 0.000 0.221 170 S C 0.881 175.482 174.600 0.001 0.000 1.033 170 S CA 0.849 59.050 58.200 0.001 0.000 1.010 170 S CB -0.416 62.785 63.200 0.003 0.000 0.891 170 S HN 0.382 nan 8.310 nan 0.000 0.442 171 I N 1.577 122.146 120.570 -0.003 0.000 2.562 171 I HA 0.480 4.650 4.170 0.000 0.000 0.301 171 I C -1.062 175.039 176.117 -0.026 0.000 1.003 171 I CA -0.949 60.344 61.300 -0.010 0.000 1.127 171 I CB 2.205 40.201 38.000 -0.007 0.000 1.304 171 I HN 0.096 nan 8.210 nan 0.000 0.446 172 V N 1.007 120.888 119.914 -0.056 0.000 2.760 172 V HA 0.532 4.653 4.120 0.000 0.000 0.309 172 V C -0.414 175.600 176.094 -0.134 0.000 1.077 172 V CA -0.611 61.632 62.300 -0.095 0.000 0.910 172 V CB 1.501 33.243 31.823 -0.136 0.000 1.008 172 V HN 0.669 nan 8.190 nan 0.000 0.424 173 S N 4.149 119.784 115.700 -0.109 0.000 2.452 173 S HA 0.793 5.263 4.470 0.000 0.000 0.284 173 S C -0.292 174.222 174.600 -0.144 0.000 1.171 173 S CA -0.479 57.661 58.200 -0.100 0.000 1.064 173 S CB -0.015 63.153 63.200 -0.054 0.000 0.967 173 S HN 0.934 nan 8.310 nan 0.000 0.484 174 I N 1.889 122.360 120.570 -0.164 0.000 2.892 174 I HA 0.863 5.033 4.170 0.000 0.000 0.306 174 I C -0.365 175.758 176.117 0.011 0.000 1.078 174 I CA -0.847 60.348 61.300 -0.174 0.000 1.032 174 I CB 2.425 40.117 38.000 -0.514 0.000 1.229 174 I HN 0.506 nan 8.210 nan 0.000 0.435 175 S N 2.727 118.476 115.700 0.081 0.000 2.536 175 S HA 0.879 5.349 4.470 0.000 0.000 0.298 175 S C -0.903 173.871 174.600 0.290 0.000 1.083 175 S CA -0.447 57.821 58.200 0.112 0.000 0.995 175 S CB 1.613 64.825 63.200 0.019 0.000 1.058 175 S HN 1.089 nan 8.310 nan 0.000 0.488 176 Y N -1.152 119.181 120.300 0.055 0.000 2.871 176 Y HA 0.775 5.325 4.550 0.000 0.000 0.331 176 Y C -2.393 173.514 175.900 0.012 0.000 1.378 176 Y CA -1.804 56.411 58.100 0.192 0.000 1.079 176 Y CB 0.503 39.200 38.460 0.394 0.000 1.441 176 Y HN 0.631 nan 8.280 nan 0.000 0.446 177 Y N 1.377 121.867 120.300 0.317 0.000 2.462 177 Y HA 0.414 4.964 4.550 0.000 0.000 0.346 177 Y C -0.379 175.672 175.900 0.251 0.000 0.976 177 Y CA -1.048 57.158 58.100 0.177 0.000 1.044 177 Y CB 1.539 40.148 38.460 0.248 0.000 1.230 177 Y HN 0.742 nan 8.280 nan 0.000 0.455 178 D N 0.786 121.324 120.400 0.231 0.000 2.433 178 D HA 0.034 4.674 4.640 0.000 0.000 0.255 178 D C 1.150 177.580 176.300 0.217 0.000 1.226 178 D CA -0.391 53.700 54.000 0.152 0.000 1.015 178 D CB 0.792 41.590 40.800 -0.003 0.000 1.091 178 D HN 0.385 nan 8.370 nan 0.000 0.527 179 I N 0.354 121.009 120.570 0.141 0.000 2.399 179 I HA -0.264 3.906 4.170 0.000 0.000 0.254 179 I C 1.065 177.304 176.117 0.202 0.000 1.146 179 I CA 1.291 62.688 61.300 0.163 0.000 1.412 179 I CB -1.339 36.708 38.000 0.079 0.000 1.076 179 I HN 0.386 nan 8.210 nan 0.000 0.432 180 N N -0.536 118.181 118.700 0.029 0.000 2.392 180 N HA 0.226 4.967 4.740 0.000 0.000 0.177 180 N C 1.273 176.401 175.510 -0.636 0.000 1.066 180 N CA 0.796 53.716 53.050 -0.216 0.000 0.895 180 N CB 0.426 38.709 38.487 -0.340 0.000 0.988 180 N HN 0.363 nan 8.380 nan 0.000 0.457 181 G N -1.086 107.254 108.800 -0.767 0.000 2.318 181 G HA2 -0.200 3.761 3.960 0.000 0.000 0.172 181 G HA3 -0.200 3.761 3.960 0.000 0.000 0.172 181 G C -0.837 173.770 174.900 -0.488 0.000 1.002 181 G CA -0.646 43.615 45.100 -1.398 0.000 0.697 181 G HN 0.119 nan 8.290 nan 0.000 0.483 182 Y N 1.666 121.930 120.300 -0.059 0.000 2.336 182 Y HA 0.615 5.165 4.550 0.000 0.000 0.335 182 Y C 0.933 176.850 175.900 0.029 0.000 1.046 182 Y CA -1.153 56.953 58.100 0.011 0.000 1.198 182 Y CB 0.912 39.374 38.460 0.004 0.000 1.182 182 Y HN 0.181 nan 8.280 nan 0.000 0.502 183 K N 2.732 123.131 120.400 -0.002 0.000 2.276 183 K HA 0.174 4.494 4.320 0.000 0.000 0.259 183 K C -0.844 175.536 176.600 -0.366 0.000 1.001 183 K CA 0.017 56.015 56.287 -0.481 0.000 0.927 183 K CB 0.383 32.569 32.500 -0.523 0.000 0.969 183 K HN 0.748 nan 8.250 nan 0.000 0.490 184 H N 1.640 120.347 119.070 -0.605 0.000 3.085 184 H HA 0.295 4.851 4.556 0.000 0.000 0.356 184 H C -1.556 173.553 175.328 -0.365 0.000 1.178 184 H CA -0.809 54.922 56.048 -0.528 0.000 1.214 184 H CB 1.351 30.534 29.762 -0.966 0.000 1.881 184 H HN 0.242 nan 8.280 nan 0.000 0.538 185 L N 2.680 123.861 121.223 -0.070 0.000 2.356 185 L HA 0.452 4.792 4.340 0.000 0.000 0.277 185 L C -0.395 176.527 176.870 0.087 0.000 0.996 185 L CA -0.170 54.672 54.840 0.004 0.000 0.822 185 L CB 1.627 43.660 42.059 -0.043 0.000 1.256 185 L HN 0.486 nan 8.230 nan 0.000 0.413 186 K N 3.012 123.486 120.400 0.124 0.000 2.532 186 K HA 0.663 4.984 4.320 0.000 0.000 0.265 186 K C -1.566 175.046 176.600 0.021 0.000 0.948 186 K CA -0.709 55.647 56.287 0.115 0.000 0.842 186 K CB 2.312 34.954 32.500 0.238 0.000 1.392 186 K HN 0.317 nan 8.250 nan 0.000 0.436 187 I N 4.254 124.828 120.570 0.007 0.000 2.362 187 I HA 0.325 4.495 4.170 0.000 0.000 0.289 187 I C -0.552 175.549 176.117 -0.026 0.000 0.994 187 I CA -0.534 60.749 61.300 -0.028 0.000 1.158 187 I CB 1.061 39.053 38.000 -0.012 0.000 1.315 187 I HN 0.469 nan 8.210 nan 0.000 0.451 188 L N 7.165 128.348 121.223 -0.066 0.000 2.317 188 L HA 0.520 4.860 4.340 0.000 0.000 0.281 188 L C -0.104 176.772 176.870 0.010 0.000 1.024 188 L CA -0.652 54.177 54.840 -0.019 0.000 0.810 188 L CB 1.474 43.486 42.059 -0.079 0.000 1.240 188 L HN 0.564 nan 8.230 nan 0.000 0.427 189 K N 1.310 121.753 120.400 0.071 0.000 2.480 189 K HA 0.821 5.142 4.320 0.000 0.000 0.258 189 K C 0.204 176.858 176.600 0.091 0.000 0.990 189 K CA -0.543 55.780 56.287 0.060 0.000 0.857 189 K CB 2.060 34.590 32.500 0.049 0.000 1.384 189 K HN 0.631 nan 8.250 nan 0.000 0.446 190 G N 1.286 110.112 108.800 0.043 0.000 2.556 190 G HA2 -0.319 3.641 3.960 0.000 0.000 0.283 190 G HA3 -0.319 3.641 3.960 0.000 0.000 0.283 190 G C 0.891 175.775 174.900 -0.026 0.000 1.177 190 G CA 0.192 45.305 45.100 0.021 0.000 0.978 190 G HN 0.557 nan 8.290 nan 0.000 0.554 191 I N 1.112 121.631 120.570 -0.084 0.000 2.163 191 I HA -0.182 3.988 4.170 0.000 0.000 0.243 191 I C 2.557 178.509 176.117 -0.276 0.000 1.085 191 I CA 2.428 63.605 61.300 -0.204 0.000 1.347 191 I CB -1.294 36.537 38.000 -0.282 0.000 1.044 191 I HN 0.501 nan 8.210 nan 0.000 0.408 192 H N 0.152 119.192 119.070 -0.050 0.000 2.352 192 H HA -0.152 4.404 4.556 0.000 0.000 0.299 192 H C 2.577 177.800 175.328 -0.175 0.000 1.097 192 H CA 1.809 57.824 56.048 -0.055 0.000 1.311 192 H CB -0.330 29.589 29.762 0.260 0.000 1.377 192 H HN 0.275 nan 8.280 nan 0.000 0.504 193 S N 0.161 115.879 115.700 0.030 0.000 2.359 193 S HA -0.162 4.308 4.470 0.000 0.000 0.224 193 S C 2.317 176.891 174.600 -0.044 0.000 1.035 193 S CA 0.948 59.143 58.200 -0.008 0.000 1.018 193 S CB 0.072 63.273 63.200 0.002 0.000 0.876 193 S HN 0.161 nan 8.310 nan 0.000 0.448 194 R N 1.522 121.961 120.500 -0.101 0.000 2.082 194 R HA 0.019 4.359 4.340 0.000 0.000 0.234 194 R C 2.208 178.397 176.300 -0.186 0.000 1.136 194 R CA 1.682 57.713 56.100 -0.114 0.000 0.935 194 R CB -1.346 28.878 30.300 -0.128 0.000 0.842 194 R HN 0.456 nan 8.270 nan 0.000 0.430 195 I N 0.217 120.553 120.570 -0.391 0.000 2.264 195 I HA -0.263 3.907 4.170 0.000 0.000 0.248 195 I C 2.333 178.144 176.117 -0.509 0.000 1.111 195 I CA 0.975 61.935 61.300 -0.567 0.000 1.382 195 I CB -1.221 36.130 38.000 -1.082 0.000 1.060 195 I HN 0.059 nan 8.210 nan 0.000 0.418 196 F N 2.033 121.572 119.950 -0.685 0.000 2.095 196 F HA -0.262 4.265 4.527 0.000 0.000 0.298 196 F C 2.659 178.412 175.800 -0.079 0.000 1.104 196 F CA 1.827 59.597 58.000 -0.383 0.000 1.232 196 F CB -0.208 38.622 39.000 -0.284 0.000 0.987 196 F HN 0.105 nan 8.300 nan 0.000 0.475 197 Q N -1.620 118.202 119.800 0.037 0.000 2.230 197 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 197 Q C 1.885 177.896 176.000 0.018 0.000 0.963 197 Q CA 1.315 57.160 55.803 0.070 0.000 0.866 197 Q CB -0.336 28.469 28.738 0.111 0.000 0.931 197 Q HN 0.614 nan 8.270 nan 0.000 0.452 198 H N 1.256 120.265 119.070 -0.101 0.000 2.270 198 H HA -0.099 4.458 4.556 0.000 0.000 0.299 198 H C 1.803 177.107 175.328 -0.039 0.000 1.077 198 H CA 1.747 57.737 56.048 -0.096 0.000 1.294 198 H CB 0.374 30.052 29.762 -0.140 0.000 1.371 198 H HN 0.103 nan 8.280 nan 0.000 0.491 199 E N -0.111 120.160 120.200 0.118 0.000 2.204 199 E HA -0.180 4.171 4.350 0.000 0.000 0.195 199 E C 2.049 178.638 176.600 -0.018 0.000 0.990 199 E CA 0.642 57.106 56.400 0.106 0.000 0.821 199 E CB -0.442 29.287 29.700 0.048 0.000 0.750 199 E HN 0.505 nan 8.360 nan 0.000 0.477 200 F N 2.421 122.173 119.950 -0.329 0.000 2.259 200 F HA -0.095 4.432 4.527 0.000 0.000 0.298 200 F C 1.576 177.278 175.800 -0.162 0.000 1.088 200 F CA 1.097 58.897 58.000 -0.333 0.000 1.358 200 F CB 0.102 38.796 39.000 -0.509 0.000 1.040 200 F HN -0.170 nan 8.300 nan 0.000 0.505 201 D N -0.729 119.567 120.400 -0.173 0.000 2.117 201 D HA -0.188 4.452 4.640 0.000 0.000 0.197 201 D C 2.279 178.401 176.300 -0.295 0.000 0.987 201 D CA 1.291 55.136 54.000 -0.258 0.000 0.829 201 D CB -0.533 40.114 40.800 -0.255 0.000 0.961 201 D HN 0.360 nan 8.370 nan 0.000 0.460 202 H N 0.159 119.094 119.070 -0.225 0.000 2.390 202 H HA -0.087 4.469 4.556 0.000 0.000 0.298 202 H C 2.163 177.382 175.328 -0.183 0.000 1.106 202 H CA 0.818 56.766 56.048 -0.167 0.000 1.297 202 H CB -0.177 29.512 29.762 -0.121 0.000 1.375 202 H HN 0.231 nan 8.280 nan 0.000 0.509 203 L N 0.295 121.425 121.223 -0.155 0.000 2.376 203 L HA -0.082 4.258 4.340 0.000 0.000 0.219 203 L C 1.221 177.951 176.870 -0.233 0.000 1.133 203 L CA 0.587 55.307 54.840 -0.200 0.000 0.816 203 L CB -0.158 41.737 42.059 -0.274 0.000 0.933 203 L HN 0.194 nan 8.230 nan 0.000 0.449 204 N N 0.170 118.699 118.700 -0.285 0.000 2.214 204 N HA 0.100 4.840 4.740 0.000 0.000 0.214 204 N C 1.143 176.574 175.510 -0.131 0.000 1.132 204 N CA 0.823 53.742 53.050 -0.217 0.000 0.856 204 N CB 1.177 39.505 38.487 -0.265 0.000 1.020 204 N HN 0.325 nan 8.380 nan 0.000 0.509 205 G N 0.984 109.719 108.800 -0.108 0.000 2.160 205 G HA2 -0.245 3.715 3.960 0.000 0.000 0.251 205 G HA3 -0.245 3.715 3.960 0.000 0.000 0.251 205 G C -0.010 174.840 174.900 -0.084 0.000 1.008 205 G CA 0.429 45.489 45.100 -0.067 0.000 0.724 205 G HN 0.275 nan 8.290 nan 0.000 0.514 206 T N 0.568 115.035 114.554 -0.145 0.000 2.829 206 T HA 0.685 5.035 4.350 0.000 0.000 0.282 206 T C -0.302 174.246 174.700 -0.253 0.000 0.990 206 T CA -0.413 61.593 62.100 -0.158 0.000 1.028 206 T CB 1.859 70.635 68.868 -0.153 0.000 0.951 206 T HN 0.169 nan 8.240 nan 0.000 0.460 207 L N 3.326 124.442 121.223 -0.179 0.000 2.354 207 L HA 0.472 4.812 4.340 0.000 0.000 0.269 207 L C 0.877 177.672 176.870 -0.125 0.000 1.005 207 L CA -1.059 53.679 54.840 -0.170 0.000 0.819 207 L CB 1.044 43.139 42.059 0.059 0.000 1.311 207 L HN 0.714 nan 8.230 nan 0.000 0.423 208 F N 1.593 121.272 119.950 -0.452 0.000 2.722 208 F HA 0.020 4.547 4.527 0.000 0.000 0.298 208 F C 1.346 176.951 175.800 -0.324 0.000 1.175 208 F CA 0.412 58.200 58.000 -0.353 0.000 1.462 208 F CB -1.372 37.482 39.000 -0.243 0.000 1.111 208 F HN 0.421 nan 8.300 nan 0.000 0.592 209 I N -2.480 117.701 120.570 -0.648 0.000 3.684 209 I HA 0.122 4.292 4.170 0.000 0.000 0.304 209 I C 0.859 176.763 176.117 -0.356 0.000 1.278 209 I CA 0.489 61.375 61.300 -0.690 0.000 1.272 209 I CB -0.554 36.985 38.000 -0.768 0.000 1.029 209 I HN -0.188 nan 8.210 nan 0.000 0.458 210 D N 1.760 122.014 120.400 -0.244 0.000 2.249 210 D HA 0.067 4.707 4.640 0.000 0.000 0.205 210 D C 0.807 177.024 176.300 -0.139 0.000 0.962 210 D CA 0.933 54.841 54.000 -0.153 0.000 0.860 210 D CB 0.207 40.942 40.800 -0.108 0.000 0.955 210 D HN 0.476 nan 8.370 nan 0.000 0.505 214 Q N 0.285 120.043 119.800 -0.070 0.000 2.170 214 Q HA -0.094 4.246 4.340 0.000 0.000 0.203 214 Q C 1.770 177.732 176.000 -0.063 0.000 0.976 214 Q CA 2.039 57.803 55.803 -0.065 0.000 0.858 214 Q CB -0.196 28.513 28.738 -0.049 0.000 0.907 214 Q HN 0.663 nan 8.270 nan 0.000 0.433 215 V N 1.231 121.110 119.914 -0.057 0.000 2.307 215 V HA -0.206 3.914 4.120 0.000 0.000 0.245 215 V C 1.562 177.618 176.094 -0.063 0.000 1.045 215 V CA 2.057 64.326 62.300 -0.051 0.000 1.024 215 V CB -0.404 31.394 31.823 -0.042 0.000 0.651 215 V HN 0.323 nan 8.190 nan 0.000 0.449 216 D N -0.711 119.641 120.400 -0.080 0.000 2.234 216 D HA -0.061 4.579 4.640 0.000 0.000 0.205 216 D C 2.221 178.445 176.300 -0.126 0.000 0.962 216 D CA 0.505 54.447 54.000 -0.097 0.000 0.855 216 D CB -0.149 40.586 40.800 -0.109 0.000 0.951 216 D HN 0.127 nan 8.370 nan 0.000 0.500 217 K N 1.093 121.411 120.400 -0.137 0.000 2.057 217 K HA -0.119 4.201 4.320 0.000 0.000 0.207 217 K C 1.898 178.435 176.600 -0.105 0.000 1.049 217 K CA 0.862 57.058 56.287 -0.151 0.000 0.931 217 K CB -0.145 32.270 32.500 -0.142 0.000 0.714 217 K HN 0.121 nan 8.250 nan 0.000 0.440 218 K N 0.783 121.137 120.400 -0.077 0.000 2.001 218 K HA -0.101 4.219 4.320 0.000 0.000 0.208 218 K C 1.796 178.368 176.600 -0.047 0.000 1.048 218 K CA 1.009 57.264 56.287 -0.053 0.000 0.932 218 K CB -0.051 32.424 32.500 -0.042 0.000 0.715 218 K HN -0.140 nan 8.250 nan 0.000 0.437 219 K N 1.103 121.473 120.400 -0.049 0.000 2.589 219 K HA -0.085 4.236 4.320 0.000 0.000 0.195 219 K C 0.834 177.411 176.600 -0.040 0.000 1.040 219 K CA 0.593 56.856 56.287 -0.040 0.000 0.950 219 K CB 0.116 32.592 32.500 -0.040 0.000 0.781 219 K HN 0.063 nan 8.250 nan 0.000 0.486 220 V N -0.476 119.407 119.914 -0.051 0.000 3.372 220 V HA 0.087 4.207 4.120 0.000 0.000 0.304 220 V C 1.667 177.743 176.094 -0.030 0.000 1.530 220 V CA -0.227 62.045 62.300 -0.047 0.000 1.080 220 V CB 0.108 31.879 31.823 -0.087 0.000 0.929 220 V HN 0.167 nan 8.190 nan 0.000 0.455 221 R N 1.374 121.859 120.500 -0.025 0.000 2.080 221 R HA -0.097 4.243 4.340 0.000 0.000 0.236 221 R C -0.364 175.948 176.300 0.021 0.000 1.137 221 R CA 2.237 58.335 56.100 -0.003 0.000 0.943 221 R CB -1.362 28.935 30.300 -0.006 0.000 0.846 221 R HN 0.429 nan 8.270 nan 0.000 0.431 222 P HA -0.240 nan 4.420 nan 0.000 0.216 222 P C 0.832 178.155 177.300 0.039 0.000 1.167 222 P CA 1.775 64.888 63.100 0.021 0.000 0.933 222 P CB -0.125 31.581 31.700 0.011 0.000 0.793 223 K N -1.290 119.135 120.400 0.042 0.000 2.032 223 K HA -0.154 4.166 4.320 0.000 0.000 0.209 223 K C 2.175 178.842 176.600 0.112 0.000 1.048 223 K CA 1.201 57.529 56.287 0.069 0.000 0.927 223 K CB -0.971 31.569 32.500 0.066 0.000 0.712 223 K HN -0.021 nan 8.250 nan 0.000 0.441 224 L N 1.736 123.028 121.223 0.114 0.000 1.989 224 L HA -0.219 4.121 4.340 0.000 0.000 0.211 224 L C 1.759 178.762 176.870 0.221 0.000 1.071 224 L CA 1.735 56.692 54.840 0.194 0.000 0.749 224 L CB -0.967 41.165 42.059 0.122 0.000 0.890 224 L HN 0.273 nan 8.230 nan 0.000 0.431 225 N N -0.542 118.240 118.700 0.136 0.000 2.069 225 N HA -0.198 4.542 4.740 0.000 0.000 0.191 225 N C 1.715 177.280 175.510 0.091 0.000 1.031 225 N CA 1.033 54.145 53.050 0.104 0.000 0.852 225 N CB -0.151 38.375 38.487 0.065 0.000 1.018 225 N HN 0.272 nan 8.380 nan 0.000 0.423 226 E N 0.941 121.188 120.200 0.079 0.000 2.086 226 E HA -0.167 4.183 4.350 0.000 0.000 0.205 226 E C 1.962 178.620 176.600 0.096 0.000 1.027 226 E CA 0.813 57.252 56.400 0.064 0.000 0.830 226 E CB -0.454 29.281 29.700 0.058 0.000 0.751 226 E HN 0.201 nan 8.360 nan 0.000 0.456 227 L N 0.317 121.622 121.223 0.136 0.000 2.217 227 L HA -0.054 4.286 4.340 0.000 0.000 0.211 227 L C 2.186 179.115 176.870 0.099 0.000 1.107 227 L CA 0.980 55.906 54.840 0.143 0.000 0.783 227 L CB -0.422 41.769 42.059 0.219 0.000 0.919 227 L HN 0.172 nan 8.230 nan 0.000 0.442 228 I N -1.950 118.668 120.570 0.080 0.000 2.500 228 I HA -0.169 4.002 4.170 0.000 0.000 0.252 228 I C 2.373 178.534 176.117 0.072 0.000 1.142 228 I CA 0.146 61.457 61.300 0.019 0.000 1.451 228 I CB -0.378 37.620 38.000 -0.002 0.000 1.093 228 I HN 0.169 nan 8.210 nan 0.000 0.430 229 R N 1.635 122.183 120.500 0.081 0.000 2.096 229 R HA -0.168 4.172 4.340 0.000 0.000 0.229 229 R C 1.859 178.222 176.300 0.105 0.000 1.134 229 R CA 1.690 57.844 56.100 0.090 0.000 0.917 229 R CB -1.263 29.093 30.300 0.094 0.000 0.832 229 R HN 0.312 nan 8.270 nan 0.000 0.430 230 D N -0.224 120.257 120.400 0.136 0.000 2.154 230 D HA -0.231 4.410 4.640 0.000 0.000 0.190 230 D C 1.880 178.219 176.300 0.065 0.000 1.003 230 D CA 1.431 55.508 54.000 0.127 0.000 0.849 230 D CB -0.611 40.274 40.800 0.142 0.000 0.942 230 D HN 0.331 nan 8.370 nan 0.000 0.446 231 Y N 1.230 121.501 120.300 -0.049 0.000 2.274 231 Y HA -0.163 4.387 4.550 0.000 0.000 0.290 231 Y C 1.788 177.607 175.900 -0.135 0.000 1.145 231 Y CA 1.243 59.280 58.100 -0.105 0.000 1.203 231 Y CB 0.217 38.588 38.460 -0.149 0.000 0.984 231 Y HN -0.229 nan 8.280 nan 0.000 0.533 232 K N 0.693 121.073 120.400 -0.033 0.000 2.288 232 K HA 0.096 4.416 4.320 0.000 0.000 0.201 232 K C 1.292 177.791 176.600 -0.169 0.000 1.048 232 K CA 0.836 57.051 56.287 -0.120 0.000 0.956 232 K CB -0.733 31.759 32.500 -0.013 0.000 0.746 232 K HN 0.294 nan 8.250 nan 0.000 0.461 233 A N 1.566 124.311 122.820 -0.124 0.000 2.863 233 A HA 0.046 4.366 4.320 0.000 0.000 0.246 233 A C 1.003 178.470 177.584 -0.195 0.000 1.772 233 A CA 0.571 52.532 52.037 -0.128 0.000 1.456 233 A CB -0.663 18.283 19.000 -0.090 0.000 0.930 233 A HN 0.161 nan 8.150 nan 0.000 0.630 234 T N -1.093 113.281 114.554 -0.300 0.000 3.138 234 T HA 0.099 4.449 4.350 0.000 0.000 0.245 234 T C 0.964 175.604 174.700 -0.100 0.000 0.982 234 T CA 0.430 62.338 62.100 -0.321 0.000 1.134 234 T CB -0.167 68.286 68.868 -0.690 0.000 1.032 234 T HN 0.635 nan 8.240 nan 0.000 0.442 235 H N 1.238 120.205 119.070 -0.171 0.000 2.610 235 H HA 0.474 5.031 4.556 0.000 0.000 0.302 235 H C 0.425 175.697 175.328 -0.092 0.000 1.063 235 H CA -0.518 55.463 56.048 -0.112 0.000 1.159 235 H CB -0.273 29.434 29.762 -0.092 0.000 1.427 235 H HN 0.142 nan 8.280 nan 0.000 0.553 236 S N 1.089 116.779 115.700 -0.016 0.000 3.158 236 S HA 0.150 4.620 4.470 0.000 0.000 0.215 236 S C 0.582 175.156 174.600 -0.043 0.000 1.359 236 S CA -0.597 57.578 58.200 -0.042 0.000 0.974 236 S CB -0.013 63.144 63.200 -0.073 0.000 1.336 236 S HN 0.335 nan 8.310 nan 0.000 0.488 237 E N 1.634 121.816 120.200 -0.029 0.000 2.481 237 E HA 0.105 4.455 4.350 0.000 0.000 0.198 237 E C 0.481 177.058 176.600 -0.039 0.000 1.027 237 E CA -0.057 56.322 56.400 -0.034 0.000 0.900 237 E CB 0.378 30.061 29.700 -0.028 0.000 0.993 237 E HN 0.747 nan 8.360 nan 0.000 0.482 238 E N 1.624 121.799 120.200 -0.042 0.000 2.183 238 E HA 0.149 4.499 4.350 0.000 0.000 0.271 238 E C -2.119 174.432 176.600 -0.082 0.000 0.919 238 E CA -2.370 54.000 56.400 -0.049 0.000 0.781 238 E CB 1.776 31.456 29.700 -0.035 0.000 1.140 238 E HN -0.193 nan 8.360 nan 0.000 0.402 239 P HA 0.026 nan 4.420 nan 0.000 0.242 239 P C 1.015 178.119 177.300 -0.327 0.000 1.197 239 P CA 0.369 63.364 63.100 -0.174 0.000 0.765 239 P CB 0.017 31.653 31.700 -0.107 0.000 0.936 240 L N -0.256 120.850 121.223 -0.194 0.000 2.737 240 L HA 0.081 4.421 4.340 0.000 0.000 0.246 240 L C 0.361 177.136 176.870 -0.159 0.000 1.153 240 L CA 0.596 55.344 54.840 -0.154 0.000 0.920 240 L CB -0.843 41.191 42.059 -0.041 0.000 1.090 240 L HN -0.054 nan 8.230 nan 0.000 0.430 241 E N -0.371 119.678 120.200 -0.251 0.000 2.279 241 E HA 0.381 4.732 4.350 0.000 0.000 0.252 241 E C -0.886 175.610 176.600 -0.173 0.000 0.894 241 E CA -0.390 55.930 56.400 -0.134 0.000 0.785 241 E CB 1.393 31.055 29.700 -0.063 0.000 1.237 241 E HN 0.245 nan 8.360 nan 0.000 0.418 242 H N 0.437 119.542 119.070 0.058 0.000 2.530 242 H HA 0.559 5.115 4.556 0.000 0.000 0.342 242 H C -0.355 175.067 175.328 0.156 0.000 1.312 242 H CA -0.124 55.972 56.048 0.080 0.000 1.376 242 H CB 1.168 30.960 29.762 0.049 0.000 1.692 242 H HN 0.471 nan 8.280 nan 0.000 0.622 243 H N 0.000 119.167 119.070 0.161 0.000 2.539 243 H HA 0.000 4.556 4.556 0.000 0.000 0.296 243 H CA 0.000 56.099 56.048 0.085 0.000 1.023 243 H CB 0.000 29.793 29.762 0.052 0.000 1.292 243 H HN 0.000 nan 8.280 nan 0.000 0.496