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 1qvy_1_D DATA FIRST_RESID 67 DATA SEQUENCE VPNVVVTGLT LVCSSAPGPL ELDLTGDLES FKKQSFVLKE GVEYRIKISF DATA SEQUENCE RVNREIVSGM KYIQHTYRKG VKIDKTDYMV GSYGPRAEEY EFLTPVEEAP DATA SEQUENCE KGMLARGSYS IKSRFTDDDK TDHLSWEWNL TIRRDWKD 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 67 V HA 0.000 nan 4.120 nan 0.000 0.244 67 V C 0.000 176.122 176.094 0.047 0.000 1.182 67 V CA 0.000 62.321 62.300 0.034 0.000 1.235 67 V CB 0.000 31.839 31.823 0.026 0.000 1.184 68 P HA 0.333 nan 4.420 nan 0.000 0.268 68 P C 0.829 178.178 177.300 0.083 0.000 1.208 68 P CA 0.089 63.238 63.100 0.082 0.000 0.777 68 P CB 0.697 32.460 31.700 0.105 0.000 0.875 69 N N 1.004 119.762 118.700 0.096 0.000 2.120 69 N HA -0.084 4.656 4.740 -0.000 0.000 0.188 69 N C -0.147 175.420 175.510 0.096 0.000 1.024 69 N CA 0.966 54.072 53.050 0.093 0.000 0.852 69 N CB -0.010 38.538 38.487 0.101 0.000 1.003 69 N HN 0.154 nan 8.380 nan 0.000 0.424 70 V N 1.198 121.169 119.914 0.095 0.000 2.370 70 V HA 0.416 4.536 4.120 -0.000 0.000 0.283 70 V C -0.650 175.495 176.094 0.085 0.000 1.023 70 V CA -0.764 61.565 62.300 0.048 0.000 0.857 70 V CB 1.628 33.305 31.823 -0.245 0.000 0.985 70 V HN -0.112 nan 8.190 nan 0.000 0.443 71 V N 5.781 125.742 119.914 0.078 0.000 2.483 71 V HA 0.415 4.535 4.120 -0.000 0.000 0.297 71 V C -0.210 175.888 176.094 0.006 0.000 1.027 71 V CA -0.668 61.661 62.300 0.047 0.000 0.855 71 V CB 2.092 33.932 31.823 0.027 0.000 0.995 71 V HN 0.588 nan 8.190 nan 0.000 0.424 72 V N 4.592 124.475 119.914 -0.052 0.000 2.432 72 V HA 0.319 4.439 4.120 -0.000 0.000 0.275 72 V C 1.233 177.215 176.094 -0.186 0.000 1.043 72 V CA 0.551 62.738 62.300 -0.188 0.000 0.925 72 V CB 1.352 33.014 31.823 -0.269 0.000 0.985 72 V HN 1.080 nan 8.190 nan 0.000 0.466 73 T N 0.570 115.006 114.554 -0.197 0.000 2.969 73 T HA 0.413 4.763 4.350 -0.000 0.000 0.250 73 T C 0.643 175.207 174.700 -0.227 0.000 1.021 73 T CA 0.477 62.471 62.100 -0.176 0.000 1.003 73 T CB 0.697 69.487 68.868 -0.130 0.000 1.040 73 T HN 0.966 nan 8.240 nan 0.000 0.492 74 G N 0.797 109.425 108.800 -0.286 0.000 2.732 74 G HA2 0.590 4.550 3.960 -0.000 0.000 0.296 74 G HA3 0.590 4.550 3.960 -0.000 0.000 0.296 74 G C -2.208 172.489 174.900 -0.339 0.000 1.448 74 G CA -0.879 44.046 45.100 -0.291 0.000 0.911 74 G HN 0.472 nan 8.290 nan 0.000 0.528 75 L N 0.836 121.841 121.223 -0.363 0.000 2.346 75 L HA 0.902 5.242 4.340 -0.000 0.000 0.276 75 L C -0.544 176.176 176.870 -0.250 0.000 1.006 75 L CA -0.448 54.215 54.840 -0.295 0.000 0.817 75 L CB 2.316 44.169 42.059 -0.343 0.000 1.272 75 L HN 0.521 nan 8.230 nan 0.000 0.421 76 T N 5.155 119.584 114.554 -0.207 0.000 2.848 76 T HA 0.401 4.751 4.350 -0.000 0.000 0.285 76 T C -0.951 173.632 174.700 -0.195 0.000 0.995 76 T CA -0.364 61.607 62.100 -0.214 0.000 0.970 76 T CB 1.606 70.375 68.868 -0.165 0.000 0.976 76 T HN 0.395 nan 8.240 nan 0.000 0.441 77 L N 4.991 126.040 121.223 -0.290 0.000 2.261 77 L HA 0.474 4.814 4.340 -0.000 0.000 0.289 77 L C -0.624 176.174 176.870 -0.120 0.000 1.059 77 L CA -0.302 54.440 54.840 -0.163 0.000 0.816 77 L CB 0.318 42.213 42.059 -0.273 0.000 1.191 77 L HN 0.458 nan 8.230 nan 0.000 0.431 78 V N 4.855 124.766 119.914 -0.005 0.000 2.406 78 V HA 0.385 4.505 4.120 -0.000 0.000 0.272 78 V C -0.029 176.103 176.094 0.064 0.000 1.043 78 V CA -0.421 61.873 62.300 -0.010 0.000 0.915 78 V CB 1.022 32.835 31.823 -0.017 0.000 0.988 78 V HN 0.904 nan 8.190 nan 0.000 0.466 79 C N 4.546 123.860 119.300 0.024 0.000 2.705 79 C HA 0.394 4.854 4.460 -0.000 0.000 0.369 79 C C 1.509 176.503 174.990 0.006 0.000 1.069 79 C CA 0.083 59.151 59.018 0.082 0.000 1.260 79 C CB 1.141 28.980 27.740 0.165 0.000 1.764 79 C HN 1.031 nan 8.230 nan 0.000 0.469 80 S N 2.764 118.480 115.700 0.026 0.000 2.447 80 S HA -0.117 4.353 4.470 -0.000 0.000 0.233 80 S C 1.391 175.967 174.600 -0.039 0.000 1.006 80 S CA 1.478 59.669 58.200 -0.015 0.000 0.957 80 S CB -0.233 62.969 63.200 0.003 0.000 0.773 80 S HN 1.399 nan 8.310 nan 0.000 0.507 81 S N 0.919 116.624 115.700 0.008 0.000 2.556 81 S HA 0.599 5.069 4.470 -0.000 0.000 0.216 81 S C 0.681 175.052 174.600 -0.382 0.000 0.970 81 S CA -0.119 58.069 58.200 -0.019 0.000 0.912 81 S CB -0.301 63.021 63.200 0.204 0.000 0.790 81 S HN 0.706 nan 8.310 nan 0.000 0.504 82 A N 3.394 125.869 122.820 -0.574 0.000 2.462 82 A HA 0.504 4.824 4.320 -0.000 0.000 0.243 82 A C -0.600 176.499 177.584 -0.808 0.000 1.076 82 A CA -1.238 50.056 52.037 -1.240 0.000 0.773 82 A CB 0.134 18.715 19.000 -0.698 0.000 1.010 82 A HN 0.374 nan 8.150 nan 0.000 0.493 83 P HA 0.111 nan 4.420 nan 0.000 0.233 83 P C 0.599 177.731 177.300 -0.281 0.000 1.167 83 P CA 1.356 64.182 63.100 -0.457 0.000 0.770 83 P CB 0.307 31.779 31.700 -0.381 0.000 0.837 84 G N 0.351 108.986 108.800 -0.274 0.000 2.684 84 G HA2 0.520 4.480 3.960 -0.000 0.000 0.290 84 G HA3 0.520 4.480 3.960 -0.000 0.000 0.290 84 G C -3.220 171.570 174.900 -0.182 0.000 1.425 84 G CA -1.079 43.916 45.100 -0.176 0.000 0.822 84 G HN -0.205 nan 8.290 nan 0.000 0.482 85 P HA 0.375 nan 4.420 nan 0.000 0.271 85 P C -0.820 176.360 177.300 -0.199 0.000 1.218 85 P CA -0.190 62.811 63.100 -0.165 0.000 0.780 85 P CB 1.395 33.023 31.700 -0.121 0.000 0.901 86 L N 2.576 123.595 121.223 -0.340 0.000 2.417 86 L HA 0.391 4.731 4.340 -0.000 0.000 0.259 86 L C 0.278 176.767 176.870 -0.635 0.000 1.023 86 L CA -0.211 54.205 54.840 -0.707 0.000 0.901 86 L CB 1.044 42.428 42.059 -1.125 0.000 1.227 86 L HN 0.236 nan 8.230 nan 0.000 0.454 87 E N 4.244 124.335 120.200 -0.182 0.000 2.272 87 E HA 0.570 4.920 4.350 -0.000 0.000 0.269 87 E C -1.075 175.539 176.600 0.023 0.000 0.877 87 E CA -0.675 55.671 56.400 -0.090 0.000 0.755 87 E CB 3.468 33.112 29.700 -0.094 0.000 1.192 87 E HN 0.396 nan 8.360 nan 0.000 0.422 88 L N 1.873 123.005 121.223 -0.151 0.000 2.322 88 L HA 0.308 4.648 4.340 -0.000 0.000 0.281 88 L C 0.007 176.701 176.870 -0.294 0.000 1.014 88 L CA -1.005 53.578 54.840 -0.428 0.000 0.815 88 L CB 1.337 42.929 42.059 -0.778 0.000 1.247 88 L HN 0.366 nan 8.230 nan 0.000 0.421 89 D N 3.533 123.855 120.400 -0.129 0.000 2.365 89 D HA 0.176 4.816 4.640 -0.000 0.000 0.237 89 D C 0.609 176.932 176.300 0.039 0.000 1.190 89 D CA -0.009 53.971 54.000 -0.032 0.000 0.867 89 D CB 1.050 41.871 40.800 0.035 0.000 1.050 89 D HN 0.413 nan 8.370 nan 0.000 0.491 90 L N 2.952 124.097 121.223 -0.130 0.000 2.591 90 L HA 0.025 4.365 4.340 -0.000 0.000 0.228 90 L C 2.028 178.842 176.870 -0.092 0.000 1.133 90 L CA 0.592 55.327 54.840 -0.175 0.000 0.880 90 L CB -0.188 41.571 42.059 -0.500 0.000 1.033 90 L HN 0.472 nan 8.230 nan 0.000 0.450 91 T N -4.010 110.510 114.554 -0.056 0.000 3.081 91 T HA 0.164 4.514 4.350 -0.000 0.000 0.250 91 T C 1.090 175.781 174.700 -0.016 0.000 1.100 91 T CA 0.298 62.376 62.100 -0.036 0.000 1.038 91 T CB 0.219 69.064 68.868 -0.039 0.000 0.962 91 T HN 0.228 nan 8.240 nan 0.000 0.516 92 G N 0.932 109.736 108.800 0.006 0.000 2.714 92 G HA2 0.372 4.332 3.960 -0.000 0.000 0.197 92 G HA3 0.372 4.332 3.960 -0.000 0.000 0.197 92 G C -0.932 173.916 174.900 -0.086 0.000 1.449 92 G CA -0.444 44.647 45.100 -0.015 0.000 1.065 92 G HN 0.340 nan 8.290 nan 0.000 0.575 93 D N 0.207 120.502 120.400 -0.174 0.000 2.422 93 D HA 0.188 4.828 4.640 -0.000 0.000 0.227 93 D C 1.683 177.648 176.300 -0.558 0.000 1.190 93 D CA -0.213 53.631 54.000 -0.260 0.000 0.905 93 D CB 0.271 40.943 40.800 -0.212 0.000 1.034 93 D HN 0.158 nan 8.370 nan 0.000 0.507 94 L N 2.557 123.558 121.223 -0.370 0.000 2.131 94 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 94 L C 2.051 178.723 176.870 -0.331 0.000 1.092 94 L CA 0.690 55.310 54.840 -0.367 0.000 0.759 94 L CB -0.240 41.835 42.059 0.027 0.000 0.903 94 L HN 0.391 nan 8.230 nan 0.000 0.435 95 E N 0.334 120.404 120.200 -0.216 0.000 2.110 95 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 95 E C 2.392 178.905 176.600 -0.144 0.000 0.988 95 E CA 1.600 57.930 56.400 -0.116 0.000 0.804 95 E CB -0.233 29.423 29.700 -0.073 0.000 0.745 95 E HN 0.571 nan 8.360 nan 0.000 0.458 96 S N 0.432 115.964 115.700 -0.280 0.000 2.419 96 S HA -0.129 4.341 4.470 -0.000 0.000 0.233 96 S C 1.803 176.388 174.600 -0.025 0.000 1.016 96 S CA 0.687 58.783 58.200 -0.173 0.000 0.974 96 S CB -0.533 62.556 63.200 -0.186 0.000 0.786 96 S HN 0.079 nan 8.310 nan 0.000 0.492 97 F N 2.181 122.165 119.950 0.057 0.000 2.365 97 F HA 0.232 4.759 4.527 0.000 0.000 0.300 97 F C 2.210 178.060 175.800 0.083 0.000 1.090 97 F CA -0.038 58.005 58.000 0.072 0.000 1.408 97 F CB -0.733 38.352 39.000 0.141 0.000 1.060 97 F HN 0.218 nan 8.300 nan 0.000 0.534 98 K N 0.382 120.909 120.400 0.212 0.000 2.280 98 K HA -0.129 4.191 4.320 -0.000 0.000 0.202 98 K C 1.584 178.234 176.600 0.084 0.000 1.047 98 K CA 1.068 57.434 56.287 0.130 0.000 0.942 98 K CB -0.115 32.427 32.500 0.071 0.000 0.739 98 K HN 0.253 nan 8.250 nan 0.000 0.457 99 K N 0.171 120.619 120.400 0.080 0.000 2.353 99 K HA 0.075 4.395 4.320 -0.000 0.000 0.195 99 K C 0.338 176.973 176.600 0.058 0.000 1.031 99 K CA 0.072 56.391 56.287 0.053 0.000 1.079 99 K CB 0.618 33.139 32.500 0.036 0.000 0.857 99 K HN 0.157 nan 8.250 nan 0.000 0.535 100 Q N 0.157 120.006 119.800 0.082 0.000 2.180 100 Q HA 0.349 4.689 4.340 -0.000 0.000 0.241 100 Q C -0.617 175.388 176.000 0.008 0.000 0.970 100 Q CA -0.388 55.444 55.803 0.048 0.000 0.919 100 Q CB 1.981 30.754 28.738 0.058 0.000 1.222 100 Q HN -0.145 nan 8.270 nan 0.000 0.482 101 S N -0.177 115.507 115.700 -0.026 0.000 2.550 101 S HA 0.592 5.062 4.470 -0.000 0.000 0.270 101 S C -1.782 172.816 174.600 -0.004 0.000 1.145 101 S CA -0.665 57.519 58.200 -0.027 0.000 0.852 101 S CB 0.630 63.868 63.200 0.062 0.000 1.119 101 S HN 0.372 nan 8.310 nan 0.000 0.465 102 F N 2.278 122.338 119.950 0.184 0.000 2.411 102 F HA 0.434 4.961 4.527 0.000 0.000 0.350 102 F C 0.422 176.309 175.800 0.144 0.000 1.114 102 F CA -0.909 57.185 58.000 0.158 0.000 1.135 102 F CB 1.033 40.141 39.000 0.179 0.000 1.120 102 F HN 0.183 nan 8.300 nan 0.000 0.495 103 V N 5.493 125.614 119.914 0.346 0.000 2.488 103 V HA 0.203 4.323 4.120 -0.000 0.000 0.277 103 V C 0.088 176.348 176.094 0.276 0.000 1.046 103 V CA -0.415 62.035 62.300 0.250 0.000 0.986 103 V CB 1.148 33.111 31.823 0.234 0.000 0.989 103 V HN 0.549 nan 8.190 nan 0.000 0.475 104 L N 4.913 126.179 121.223 0.071 0.000 2.381 104 L HA 0.499 4.839 4.340 -0.000 0.000 0.274 104 L C 0.081 176.680 176.870 -0.451 0.000 0.988 104 L CA -0.738 54.026 54.840 -0.128 0.000 0.824 104 L CB 1.847 43.831 42.059 -0.125 0.000 1.263 104 L HN 0.643 nan 8.230 nan 0.000 0.410 105 K N 4.176 123.922 120.400 -1.091 0.000 2.412 105 K HA 0.084 4.404 4.320 -0.000 0.000 0.281 105 K C 0.106 176.439 176.600 -0.444 0.000 1.027 105 K CA -0.323 55.408 56.287 -0.928 0.000 0.989 105 K CB 0.659 32.254 32.500 -1.507 0.000 0.935 105 K HN 0.619 nan 8.250 nan 0.000 0.475 106 E N 3.100 123.138 120.200 -0.270 0.000 2.442 106 E HA 0.007 4.357 4.350 -0.000 0.000 0.262 106 E C 0.620 177.159 176.600 -0.101 0.000 1.004 106 E CA 0.333 56.650 56.400 -0.137 0.000 0.928 106 E CB 0.277 29.928 29.700 -0.082 0.000 0.937 106 E HN 0.852 nan 8.360 nan 0.000 0.446 107 G N 1.678 110.456 108.800 -0.037 0.000 2.184 107 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.264 107 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.264 107 G C 0.378 175.299 174.900 0.036 0.000 0.975 107 G CA 0.299 45.400 45.100 0.002 0.000 0.642 107 G HN 1.186 nan 8.290 nan 0.000 0.536 108 V N -1.676 118.265 119.914 0.045 0.000 2.775 108 V HA 0.669 4.789 4.120 -0.000 0.000 0.299 108 V C 0.484 176.704 176.094 0.209 0.000 1.062 108 V CA -0.944 61.429 62.300 0.121 0.000 1.063 108 V CB 1.402 33.320 31.823 0.159 0.000 0.994 108 V HN 0.331 nan 8.190 nan 0.000 0.483 109 E N 3.419 123.722 120.200 0.172 0.000 2.360 109 E HA 0.456 4.806 4.350 -0.000 0.000 0.269 109 E C -1.024 175.728 176.600 0.253 0.000 1.022 109 E CA 0.063 56.550 56.400 0.144 0.000 0.887 109 E CB 0.988 30.732 29.700 0.074 0.000 0.990 109 E HN 0.877 nan 8.360 nan 0.000 0.426 110 Y N -0.318 120.017 120.300 0.058 0.000 2.656 110 Y HA 0.625 5.175 4.550 -0.000 0.000 0.334 110 Y C -1.089 174.836 175.900 0.042 0.000 1.179 110 Y CA -1.340 56.795 58.100 0.058 0.000 1.050 110 Y CB 1.198 39.711 38.460 0.088 0.000 1.308 110 Y HN 0.305 nan 8.280 nan 0.000 0.456 111 R N 1.432 122.012 120.500 0.134 0.000 2.867 111 R HA 0.694 5.034 4.340 -0.000 0.000 0.268 111 R C -1.617 174.769 176.300 0.144 0.000 1.014 111 R CA -1.177 54.929 56.100 0.010 0.000 0.946 111 R CB 2.352 32.623 30.300 -0.047 0.000 1.208 111 R HN 0.561 nan 8.270 nan 0.000 0.477 112 I N 1.634 122.244 120.570 0.068 0.000 2.404 112 I HA 0.328 4.498 4.170 -0.000 0.000 0.293 112 I C -0.215 175.874 176.117 -0.047 0.000 0.992 112 I CA -0.604 60.749 61.300 0.088 0.000 1.149 112 I CB 1.483 39.623 38.000 0.233 0.000 1.315 112 I HN 0.485 nan 8.210 nan 0.000 0.446 113 K N 6.727 127.088 120.400 -0.065 0.000 2.307 113 K HA 0.546 4.866 4.320 -0.000 0.000 0.263 113 K C -1.228 175.321 176.600 -0.084 0.000 0.973 113 K CA -0.572 55.664 56.287 -0.086 0.000 0.846 113 K CB 1.302 33.750 32.500 -0.087 0.000 1.100 113 K HN 0.369 nan 8.250 nan 0.000 0.438 114 I N 3.137 123.688 120.570 -0.031 0.000 2.339 114 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 114 I C -0.147 175.985 176.117 0.025 0.000 0.994 114 I CA -0.512 60.743 61.300 -0.075 0.000 1.191 114 I CB 1.341 39.248 38.000 -0.154 0.000 1.343 114 I HN 0.539 nan 8.210 nan 0.000 0.458 115 S N 7.306 122.959 115.700 -0.077 0.000 2.508 115 S HA 0.800 5.270 4.470 -0.000 0.000 0.284 115 S C -0.497 174.070 174.600 -0.054 0.000 1.192 115 S CA -0.426 57.726 58.200 -0.079 0.000 1.070 115 S CB 0.962 64.080 63.200 -0.137 0.000 1.004 115 S HN 0.465 nan 8.310 nan 0.000 0.493 116 F N 0.166 119.979 119.950 -0.229 0.000 2.693 116 F HA 0.767 5.294 4.527 0.000 0.000 0.309 116 F C -0.949 174.790 175.800 -0.102 0.000 1.129 116 F CA -1.510 56.341 58.000 -0.249 0.000 0.948 116 F CB 1.133 39.867 39.000 -0.442 0.000 1.315 116 F HN 0.514 nan 8.300 nan 0.000 0.447 117 R N 0.997 121.510 120.500 0.021 0.000 2.832 117 R HA 0.922 5.262 4.340 -0.000 0.000 0.271 117 R C -2.014 174.400 176.300 0.189 0.000 0.996 117 R CA -1.282 54.817 56.100 -0.001 0.000 0.977 117 R CB 2.172 32.439 30.300 -0.055 0.000 1.168 117 R HN 0.538 nan 8.270 nan 0.000 0.482 118 V N 2.165 122.207 119.914 0.213 0.000 2.444 118 V HA 0.197 4.317 4.120 -0.000 0.000 0.294 118 V C -0.217 175.962 176.094 0.143 0.000 1.022 118 V CA -0.798 61.640 62.300 0.229 0.000 0.850 118 V CB 1.499 33.526 31.823 0.340 0.000 0.992 118 V HN 0.823 nan 8.190 nan 0.000 0.426 119 N N 2.974 121.735 118.700 0.102 0.000 2.387 119 N HA 0.073 4.813 4.740 -0.000 0.000 0.176 119 N C 1.559 177.106 175.510 0.061 0.000 1.022 119 N CA 0.721 53.809 53.050 0.063 0.000 0.883 119 N CB 0.552 39.069 38.487 0.050 0.000 1.019 119 N HN 0.701 nan 8.380 nan 0.000 0.435 120 R N 0.253 120.796 120.500 0.073 0.000 2.716 120 R HA 0.115 4.455 4.340 -0.000 0.000 0.186 120 R C -0.551 175.789 176.300 0.068 0.000 0.830 120 R CA 0.196 56.333 56.100 0.061 0.000 1.059 120 R CB 0.800 31.132 30.300 0.054 0.000 1.531 120 R HN 0.153 nan 8.270 nan 0.000 0.633 121 E N 0.732 120.980 120.200 0.081 0.000 2.413 121 E HA 0.248 4.598 4.350 -0.000 0.000 0.277 121 E C -0.949 175.709 176.600 0.095 0.000 0.958 121 E CA -0.862 55.586 56.400 0.079 0.000 0.779 121 E CB 1.625 31.364 29.700 0.066 0.000 1.278 121 E HN 0.061 nan 8.360 nan 0.000 0.456 122 I N 1.772 122.393 120.570 0.085 0.000 2.710 122 I HA 0.025 4.195 4.170 -0.000 0.000 0.286 122 I C 0.377 176.546 176.117 0.087 0.000 1.181 122 I CA -0.072 61.281 61.300 0.088 0.000 1.430 122 I CB 0.567 38.605 38.000 0.062 0.000 1.367 122 I HN 0.387 nan 8.210 nan 0.000 0.577 123 V N 2.429 122.404 119.914 0.103 0.000 2.815 123 V HA 0.773 4.893 4.120 -0.000 0.000 0.314 123 V C -0.179 175.961 176.094 0.076 0.000 1.064 123 V CA -0.396 61.959 62.300 0.092 0.000 0.952 123 V CB 1.819 33.697 31.823 0.091 0.000 1.020 123 V HN 0.705 nan 8.190 nan 0.000 0.439 124 S N 0.874 116.607 115.700 0.056 0.000 2.595 124 S HA 0.837 5.307 4.470 -0.000 0.000 0.281 124 S C 0.607 175.216 174.600 0.016 0.000 1.117 124 S CA 0.061 58.279 58.200 0.030 0.000 0.873 124 S CB 1.453 64.666 63.200 0.021 0.000 1.108 124 S HN 2.427 nan 8.310 nan 0.000 0.477 125 G N 1.390 110.188 108.800 -0.004 0.000 2.176 125 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.252 125 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.252 125 G C -0.032 174.835 174.900 -0.056 0.000 1.024 125 G CA 0.120 45.206 45.100 -0.022 0.000 0.755 125 G HN 0.487 nan 8.290 nan 0.000 0.507 126 M N -0.213 119.336 119.600 -0.086 0.000 2.241 126 M HA 0.463 4.943 4.480 -0.000 0.000 0.335 126 M C 0.688 176.823 176.300 -0.274 0.000 1.122 126 M CA 0.391 55.559 55.300 -0.219 0.000 1.164 126 M CB 1.065 33.459 32.600 -0.344 0.000 1.459 126 M HN 0.474 nan 8.290 nan 0.000 0.461 127 K N 1.164 121.346 120.400 -0.364 0.000 2.536 127 K HA 0.487 4.807 4.320 -0.000 0.000 0.269 127 K C -2.005 174.419 176.600 -0.292 0.000 0.965 127 K CA -1.012 55.107 56.287 -0.279 0.000 0.860 127 K CB 1.832 34.255 32.500 -0.128 0.000 1.423 127 K HN 0.532 nan 8.250 nan 0.000 0.438 128 Y N 2.053 122.218 120.300 -0.225 0.000 2.364 128 Y HA 0.581 5.131 4.550 -0.000 0.000 0.340 128 Y C -1.354 174.663 175.900 0.195 0.000 0.975 128 Y CA -1.295 56.808 58.100 0.005 0.000 1.089 128 Y CB 1.196 39.748 38.460 0.152 0.000 1.192 128 Y HN 0.610 nan 8.280 nan 0.000 0.454 129 I N 6.060 126.390 120.570 -0.401 0.000 2.465 129 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 129 I C -0.987 174.841 176.117 -0.481 0.000 1.014 129 I CA -0.771 60.328 61.300 -0.335 0.000 1.093 129 I CB 2.041 39.891 38.000 -0.251 0.000 1.267 129 I HN 0.508 nan 8.210 nan 0.000 0.431 130 Q N 4.883 124.560 119.800 -0.204 0.000 2.325 130 Q HA 0.453 4.793 4.340 -0.000 0.000 0.270 130 Q C -1.219 174.872 176.000 0.151 0.000 1.020 130 Q CA -0.620 55.152 55.803 -0.051 0.000 0.785 130 Q CB 2.344 31.156 28.738 0.124 0.000 1.259 130 Q HN 0.608 nan 8.270 nan 0.000 0.452 131 H N 1.157 120.196 119.070 -0.052 0.000 2.504 131 H HA 0.340 4.896 4.556 -0.000 0.000 0.322 131 H C -0.599 174.722 175.328 -0.012 0.000 1.055 131 H CA -0.601 55.408 56.048 -0.065 0.000 1.231 131 H CB 1.493 31.237 29.762 -0.030 0.000 1.417 131 H HN 0.416 nan 8.280 nan 0.000 0.472 132 T N 3.840 118.390 114.554 -0.006 0.000 2.824 132 T HA 0.296 4.646 4.350 -0.000 0.000 0.280 132 T C -0.858 173.806 174.700 -0.060 0.000 0.995 132 T CA -0.552 61.581 62.100 0.054 0.000 1.009 132 T CB 0.581 69.484 68.868 0.058 0.000 0.955 132 T HN 0.328 nan 8.240 nan 0.000 0.452 133 Y N 1.218 121.531 120.300 0.023 0.000 2.536 133 Y HA 0.709 5.259 4.550 -0.000 0.000 0.347 133 Y C 0.307 176.184 175.900 -0.039 0.000 1.000 133 Y CA -1.446 56.650 58.100 -0.007 0.000 1.051 133 Y CB 1.805 40.249 38.460 -0.027 0.000 1.259 133 Y HN 0.545 nan 8.280 nan 0.000 0.468 134 R N 1.730 122.270 120.500 0.066 0.000 2.538 134 R HA 0.429 4.769 4.340 -0.000 0.000 0.292 134 R C -1.004 175.253 176.300 -0.071 0.000 1.008 134 R CA -0.740 55.285 56.100 -0.126 0.000 0.896 134 R CB 0.853 30.991 30.300 -0.270 0.000 1.187 134 R HN 0.701 nan 8.270 nan 0.000 0.440 135 K N 3.232 123.577 120.400 -0.091 0.000 3.071 135 K HA -0.248 4.072 4.320 -0.000 0.000 0.262 135 K C 0.480 177.075 176.600 -0.008 0.000 0.977 135 K CA 1.082 57.337 56.287 -0.053 0.000 0.721 135 K CB -1.445 31.019 32.500 -0.060 0.000 1.293 135 K HN 1.198 nan 8.250 nan 0.000 0.475 136 G N -1.231 107.582 108.800 0.022 0.000 2.179 136 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 136 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 136 G C 0.095 175.102 174.900 0.177 0.000 0.977 136 G CA 0.228 45.355 45.100 0.045 0.000 0.641 136 G HN 0.904 nan 8.290 nan 0.000 0.533 137 V N -2.603 117.424 119.914 0.189 0.000 2.680 137 V HA 0.821 4.941 4.120 -0.000 0.000 0.309 137 V C 0.244 176.366 176.094 0.046 0.000 1.052 137 V CA -1.232 61.158 62.300 0.151 0.000 0.908 137 V CB 1.920 33.764 31.823 0.035 0.000 1.001 137 V HN 0.388 nan 8.190 nan 0.000 0.431 138 K N 3.255 123.543 120.400 -0.187 0.000 2.339 138 K HA 0.442 4.762 4.320 -0.000 0.000 0.286 138 K C 0.639 177.049 176.600 -0.316 0.000 1.050 138 K CA 0.041 55.957 56.287 -0.619 0.000 0.956 138 K CB 0.963 33.006 32.500 -0.761 0.000 0.990 138 K HN 0.916 nan 8.250 nan 0.000 0.475 139 I N -0.519 119.893 120.570 -0.263 0.000 4.187 139 I HA 0.367 4.537 4.170 -0.000 0.000 0.326 139 I C -0.331 175.701 176.117 -0.140 0.000 1.302 139 I CA -0.331 60.886 61.300 -0.138 0.000 1.196 139 I CB 0.593 38.573 38.000 -0.034 0.000 1.095 139 I HN 0.436 nan 8.210 nan 0.000 0.411 140 D N 1.022 121.302 120.400 -0.200 0.000 2.803 140 D HA 0.400 5.040 4.640 -0.000 0.000 0.218 140 D C -1.412 174.730 176.300 -0.262 0.000 1.245 140 D CA -0.514 53.381 54.000 -0.175 0.000 0.821 140 D CB 1.939 42.691 40.800 -0.080 0.000 1.626 140 D HN 0.053 nan 8.370 nan 0.000 0.487 141 K N 1.995 122.229 120.400 -0.276 0.000 2.323 141 K HA 0.652 4.972 4.320 -0.000 0.000 0.259 141 K C -1.188 175.328 176.600 -0.140 0.000 0.947 141 K CA -0.780 55.339 56.287 -0.281 0.000 0.819 141 K CB 2.179 34.410 32.500 -0.448 0.000 1.109 141 K HN 0.299 nan 8.250 nan 0.000 0.429 142 T N 1.873 116.371 114.554 -0.093 0.000 2.881 142 T HA 0.279 4.629 4.350 -0.000 0.000 0.290 142 T C -1.261 173.227 174.700 -0.354 0.000 1.000 142 T CA -0.886 61.060 62.100 -0.258 0.000 0.978 142 T CB 1.335 70.010 68.868 -0.322 0.000 0.997 142 T HN 0.372 nan 8.240 nan 0.000 0.443 143 D N 1.724 121.895 120.400 -0.382 0.000 2.256 143 D HA 0.444 5.084 4.640 -0.000 0.000 0.246 143 D C -1.015 175.061 176.300 -0.373 0.000 1.042 143 D CA -0.204 53.626 54.000 -0.284 0.000 0.841 143 D CB 1.145 41.867 40.800 -0.130 0.000 1.223 143 D HN 0.440 nan 8.370 nan 0.000 0.470 144 Y N 0.832 121.185 120.300 0.087 0.000 2.326 144 Y HA 0.292 4.842 4.550 -0.000 0.000 0.331 144 Y C 0.597 176.560 175.900 0.106 0.000 0.962 144 Y CA -0.933 57.289 58.100 0.203 0.000 1.167 144 Y CB 1.442 40.178 38.460 0.460 0.000 1.148 144 Y HN 0.203 nan 8.280 nan 0.000 0.463 145 M N 3.138 122.867 119.600 0.214 0.000 2.245 145 M HA 0.153 4.633 4.480 -0.000 0.000 0.344 145 M C -0.439 175.885 176.300 0.041 0.000 1.170 145 M CA 0.499 55.850 55.300 0.085 0.000 1.135 145 M CB 0.699 33.349 32.600 0.083 0.000 1.574 145 M HN 0.730 nan 8.290 nan 0.000 0.452 146 V N 3.179 123.003 119.914 -0.151 0.000 3.090 146 V HA 0.383 4.503 4.120 -0.000 0.000 0.237 146 V C 1.078 177.203 176.094 0.053 0.000 1.209 146 V CA 0.997 63.150 62.300 -0.245 0.000 1.209 146 V CB -0.179 31.268 31.823 -0.627 0.000 0.971 146 V HN 1.215 nan 8.190 nan 0.000 0.477 147 G N 0.561 109.357 108.800 -0.007 0.000 2.545 147 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.240 147 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.240 147 G C 0.066 174.991 174.900 0.043 0.000 1.172 147 G CA 0.159 45.268 45.100 0.016 0.000 0.949 147 G HN 0.820 nan 8.290 nan 0.000 0.574 148 S N -0.483 115.201 115.700 -0.026 0.000 2.500 148 S HA 0.818 5.288 4.470 -0.000 0.000 0.301 148 S C -1.336 173.129 174.600 -0.224 0.000 1.092 148 S CA -0.437 57.747 58.200 -0.028 0.000 1.030 148 S CB 1.120 64.287 63.200 -0.055 0.000 1.031 148 S HN 0.803 nan 8.310 nan 0.000 0.483 149 Y N 1.116 121.385 120.300 -0.050 0.000 2.492 149 Y HA 0.605 5.155 4.550 -0.000 0.000 0.346 149 Y C 0.744 176.638 175.900 -0.011 0.000 0.997 149 Y CA -0.737 57.285 58.100 -0.129 0.000 1.025 149 Y CB 2.263 40.562 38.460 -0.268 0.000 1.263 149 Y HN 0.816 nan 8.280 nan 0.000 0.454 150 G N 1.976 110.875 108.800 0.165 0.000 2.491 150 G HA2 0.614 4.574 3.960 -0.000 0.000 0.327 150 G HA3 0.614 4.574 3.960 -0.000 0.000 0.327 150 G C -2.948 172.126 174.900 0.290 0.000 1.189 150 G CA -2.001 43.213 45.100 0.190 0.000 0.956 150 G HN 0.292 nan 8.290 nan 0.000 0.491 151 P HA 0.287 nan 4.420 nan 0.000 0.275 151 P C -0.574 176.805 177.300 0.132 0.000 1.227 151 P CA -0.066 63.137 63.100 0.170 0.000 0.781 151 P CB 1.176 32.940 31.700 0.106 0.000 0.906 152 R N 0.524 121.067 120.500 0.071 0.000 2.741 152 R HA 0.642 4.982 4.340 -0.000 0.000 0.276 152 R C 0.120 176.368 176.300 -0.087 0.000 1.028 152 R CA -0.810 55.276 56.100 -0.023 0.000 0.865 152 R CB 0.026 30.285 30.300 -0.067 0.000 1.268 152 R HN 0.183 nan 8.270 nan 0.000 0.475 153 A N 0.628 123.392 122.820 -0.094 0.000 1.898 153 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 153 A C 0.636 178.131 177.584 -0.148 0.000 1.181 153 A CA 1.519 53.498 52.037 -0.096 0.000 0.620 153 A CB -0.604 18.353 19.000 -0.072 0.000 0.819 153 A HN 0.727 nan 8.150 nan 0.000 0.442 154 E N 1.591 121.665 120.200 -0.211 0.000 2.283 154 E HA 0.241 4.591 4.350 -0.000 0.000 0.271 154 E C -0.548 175.810 176.600 -0.403 0.000 1.031 154 E CA -0.524 55.725 56.400 -0.251 0.000 0.868 154 E CB 0.602 30.175 29.700 -0.212 0.000 1.094 154 E HN 0.630 nan 8.360 nan 0.000 0.401 155 E N 1.608 121.601 120.200 -0.344 0.000 2.408 155 E HA 0.076 4.426 4.350 -0.000 0.000 0.259 155 E C -0.917 175.344 176.600 -0.565 0.000 1.110 155 E CA -0.283 55.865 56.400 -0.419 0.000 0.929 155 E CB 0.218 29.749 29.700 -0.281 0.000 0.971 155 E HN 0.453 nan 8.360 nan 0.000 0.438 156 Y N -0.087 119.859 120.300 -0.591 0.000 2.488 156 Y HA 0.327 4.877 4.550 -0.000 0.000 0.325 156 Y C 0.073 175.638 175.900 -0.559 0.000 1.204 156 Y CA -0.770 56.946 58.100 -0.639 0.000 1.229 156 Y CB 1.665 39.439 38.460 -1.143 0.000 1.274 156 Y HN 0.500 nan 8.280 nan 0.000 0.493 157 E N 1.575 121.743 120.200 -0.054 0.000 2.224 157 E HA 0.268 4.618 4.350 -0.000 0.000 0.265 157 E C -1.856 174.884 176.600 0.234 0.000 0.878 157 E CA -0.739 55.688 56.400 0.045 0.000 0.759 157 E CB 2.091 31.789 29.700 -0.004 0.000 1.164 157 E HN 0.393 nan 8.360 nan 0.000 0.414 158 F N 4.129 124.190 119.950 0.184 0.000 2.427 158 F HA 0.448 4.975 4.527 0.000 0.000 0.346 158 F C -1.423 174.420 175.800 0.071 0.000 1.120 158 F CA -0.692 57.428 58.000 0.200 0.000 1.033 158 F CB 0.545 39.708 39.000 0.272 0.000 1.126 158 F HN 0.323 nan 8.300 nan 0.000 0.462 159 L N 5.654 126.424 121.223 -0.755 0.000 2.317 159 L HA 0.455 4.795 4.340 -0.000 0.000 0.281 159 L C 0.359 176.668 176.870 -0.935 0.000 1.024 159 L CA -0.903 53.555 54.840 -0.637 0.000 0.810 159 L CB 2.064 43.934 42.059 -0.315 0.000 1.240 159 L HN 0.751 nan 8.230 nan 0.000 0.427 160 T N 0.300 114.499 114.554 -0.593 0.000 2.828 160 T HA 0.393 4.743 4.350 -0.000 0.000 0.290 160 T C -2.442 172.122 174.700 -0.228 0.000 1.019 160 T CA -1.494 60.340 62.100 -0.444 0.000 1.031 160 T CB 0.699 69.251 68.868 -0.527 0.000 1.001 160 T HN 0.233 nan 8.240 nan 0.000 0.531 161 P HA 0.261 nan 4.420 nan 0.000 0.272 161 P C -0.383 176.875 177.300 -0.070 0.000 1.240 161 P CA -0.710 62.372 63.100 -0.030 0.000 0.791 161 P CB 0.209 31.944 31.700 0.059 0.000 0.978 162 V N 1.722 121.593 119.914 -0.072 0.000 2.599 162 V HA 0.021 4.141 4.120 -0.000 0.000 0.300 162 V C 0.931 176.943 176.094 -0.138 0.000 1.034 162 V CA 0.745 62.980 62.300 -0.108 0.000 1.115 162 V CB -0.702 31.085 31.823 -0.060 0.000 0.934 162 V HN 0.691 nan 8.190 nan 0.000 0.485 163 E N 3.478 123.506 120.200 -0.287 0.000 2.378 163 E HA 0.726 5.076 4.350 -0.000 0.000 0.265 163 E C -0.995 175.444 176.600 -0.268 0.000 0.932 163 E CA -1.097 55.137 56.400 -0.276 0.000 0.795 163 E CB 2.340 31.845 29.700 -0.326 0.000 1.296 163 E HN 0.574 nan 8.360 nan 0.000 0.438 164 E N 0.516 120.656 120.200 -0.099 0.000 2.176 164 E HA 0.502 4.852 4.350 -0.000 0.000 0.267 164 E C -1.073 175.602 176.600 0.126 0.000 0.893 164 E CA -0.771 55.648 56.400 0.032 0.000 0.761 164 E CB 1.602 31.316 29.700 0.023 0.000 1.133 164 E HN 0.662 nan 8.360 nan 0.000 0.409 165 A N 5.628 128.607 122.820 0.265 0.000 2.483 165 A HA 0.289 4.609 4.320 -0.000 0.000 0.238 165 A C -2.093 175.521 177.584 0.049 0.000 1.070 165 A CA -0.892 51.257 52.037 0.186 0.000 0.770 165 A CB -0.244 18.807 19.000 0.086 0.000 1.008 165 A HN 0.555 nan 8.150 nan 0.000 0.497 166 P HA 0.355 nan 4.420 nan 0.000 0.275 166 P C -0.748 176.556 177.300 0.007 0.000 1.266 166 P CA -0.271 62.833 63.100 0.006 0.000 0.793 166 P CB 0.739 32.444 31.700 0.009 0.000 1.074 167 K N -0.875 119.536 120.400 0.018 0.000 2.527 167 K HA 0.618 4.938 4.320 -0.000 0.000 0.260 167 K C -1.110 175.501 176.600 0.018 0.000 0.937 167 K CA -0.343 55.949 56.287 0.008 0.000 0.826 167 K CB 1.541 34.041 32.500 -0.001 0.000 1.359 167 K HN 0.894 nan 8.250 nan 0.000 0.434 168 G N 2.575 111.383 108.800 0.013 0.000 2.484 168 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.685 168 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.685 168 G C 0.153 175.064 174.900 0.018 0.000 1.294 168 G CA -0.181 44.927 45.100 0.014 0.000 0.879 168 G HN 0.593 nan 8.290 nan 0.000 0.646 169 M N 0.390 119.997 119.600 0.011 0.000 2.089 169 M HA -0.091 4.389 4.480 -0.000 0.000 0.257 169 M C 2.359 178.667 176.300 0.013 0.000 1.071 169 M CA 2.232 57.537 55.300 0.009 0.000 1.096 169 M CB -0.805 31.798 32.600 0.005 0.000 1.330 169 M HN 0.612 nan 8.290 nan 0.000 0.403 170 L N -0.350 120.882 121.223 0.015 0.000 2.291 170 L HA -0.096 4.244 4.340 -0.000 0.000 0.214 170 L C 2.493 179.382 176.870 0.033 0.000 1.120 170 L CA 0.770 55.618 54.840 0.013 0.000 0.799 170 L CB -0.766 41.300 42.059 0.011 0.000 0.925 170 L HN 0.364 nan 8.230 nan 0.000 0.446 171 A N -0.384 122.474 122.820 0.065 0.000 2.123 171 A HA 0.026 4.346 4.320 -0.000 0.000 0.214 171 A C 1.254 178.950 177.584 0.187 0.000 1.152 171 A CA 0.133 52.257 52.037 0.146 0.000 0.728 171 A CB -0.123 18.950 19.000 0.121 0.000 0.814 171 A HN 0.227 nan 8.150 nan 0.000 0.464 172 R N -0.730 119.827 120.500 0.095 0.000 2.582 172 R HA 0.468 4.808 4.340 -0.000 0.000 0.271 172 R C 0.683 177.022 176.300 0.066 0.000 1.078 172 R CA 0.725 56.878 56.100 0.087 0.000 1.127 172 R CB 0.354 30.675 30.300 0.035 0.000 1.038 172 R HN 0.559 nan 8.270 nan 0.000 0.500 173 G N 0.316 109.163 108.800 0.078 0.000 2.409 173 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.421 173 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.421 173 G C -0.828 174.106 174.900 0.056 0.000 1.259 173 G CA -0.395 44.719 45.100 0.024 0.000 1.011 173 G HN 0.689 nan 8.290 nan 0.000 0.497 174 S N -0.793 114.883 115.700 -0.039 0.000 2.586 174 S HA 0.784 5.254 4.470 -0.000 0.000 0.274 174 S C -0.835 173.657 174.600 -0.181 0.000 1.281 174 S CA -0.297 57.904 58.200 0.001 0.000 1.035 174 S CB 1.498 64.693 63.200 -0.008 0.000 0.962 174 S HN 1.012 nan 8.310 nan 0.000 0.512 175 Y N 0.103 120.389 120.300 -0.024 0.000 2.442 175 Y HA 0.557 5.107 4.550 0.000 0.000 0.344 175 Y C 0.254 176.103 175.900 -0.085 0.000 0.976 175 Y CA -0.780 57.298 58.100 -0.036 0.000 1.040 175 Y CB 2.441 40.873 38.460 -0.047 0.000 1.228 175 Y HN 0.740 nan 8.280 nan 0.000 0.451 176 S N 3.084 118.823 115.700 0.065 0.000 2.549 176 S HA 0.744 5.214 4.470 -0.000 0.000 0.297 176 S C -1.014 173.545 174.600 -0.068 0.000 1.115 176 S CA -0.542 57.626 58.200 -0.053 0.000 1.059 176 S CB 0.917 64.072 63.200 -0.075 0.000 1.046 176 S HN 0.392 nan 8.310 nan 0.000 0.506 177 I N 2.568 122.942 120.570 -0.326 0.000 2.447 177 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 177 I C -0.311 175.669 176.117 -0.228 0.000 1.023 177 I CA -0.279 60.807 61.300 -0.357 0.000 1.083 177 I CB 1.650 39.101 38.000 -0.915 0.000 1.245 177 I HN 0.372 nan 8.210 nan 0.000 0.434 178 K N 4.519 124.908 120.400 -0.019 0.000 2.281 178 K HA 0.529 4.849 4.320 -0.000 0.000 0.272 178 K C -0.577 175.931 176.600 -0.155 0.000 1.048 178 K CA -0.362 55.894 56.287 -0.052 0.000 0.898 178 K CB 1.215 33.737 32.500 0.037 0.000 1.128 178 K HN 0.491 nan 8.250 nan 0.000 0.460 179 S N 2.599 118.102 115.700 -0.329 0.000 2.508 179 S HA 0.410 4.880 4.470 -0.000 0.000 0.284 179 S C -0.328 173.934 174.600 -0.563 0.000 1.192 179 S CA -0.724 57.138 58.200 -0.564 0.000 1.070 179 S CB 0.903 63.437 63.200 -1.110 0.000 1.004 179 S HN 0.436 nan 8.310 nan 0.000 0.493 180 R N 1.587 121.886 120.500 -0.335 0.000 2.532 180 R HA 0.371 4.711 4.340 -0.000 0.000 0.297 180 R C -1.608 174.811 176.300 0.199 0.000 0.984 180 R CA -0.460 55.596 56.100 -0.073 0.000 0.884 180 R CB 1.667 31.899 30.300 -0.112 0.000 1.182 180 R HN 0.574 nan 8.270 nan 0.000 0.442 181 F N 2.427 122.534 119.950 0.262 0.000 2.385 181 F HA 0.402 4.929 4.527 -0.000 0.000 0.360 181 F C 0.173 176.105 175.800 0.219 0.000 1.122 181 F CA 0.325 58.510 58.000 0.309 0.000 1.090 181 F CB 1.416 40.631 39.000 0.359 0.000 1.150 181 F HN 0.436 nan 8.300 nan 0.000 0.472 182 T N 3.056 117.544 114.554 -0.109 0.000 2.606 182 T HA 0.521 4.871 4.350 -0.000 0.000 0.289 182 T C -1.843 172.771 174.700 -0.144 0.000 1.113 182 T CA -0.216 61.826 62.100 -0.097 0.000 1.106 182 T CB 1.070 69.883 68.868 -0.091 0.000 1.611 182 T HN 0.682 nan 8.240 nan 0.000 0.471 183 D N -0.896 119.427 120.400 -0.127 0.000 2.768 183 D HA 0.354 4.994 4.640 -0.000 0.000 0.327 183 D C -0.172 176.083 176.300 -0.075 0.000 1.302 183 D CA -0.415 53.531 54.000 -0.090 0.000 0.897 183 D CB -0.164 40.624 40.800 -0.020 0.000 1.420 183 D HN 0.324 nan 8.370 nan 0.000 0.494 184 D N -0.745 119.624 120.400 -0.052 0.000 2.310 184 D HA -0.047 4.593 4.640 -0.000 0.000 0.212 184 D C 0.352 176.629 176.300 -0.038 0.000 0.965 184 D CA 0.835 54.810 54.000 -0.041 0.000 0.879 184 D CB 0.009 40.792 40.800 -0.028 0.000 0.921 184 D HN 0.337 nan 8.370 nan 0.000 0.510 185 D N 0.343 120.718 120.400 -0.042 0.000 2.340 185 D HA 0.006 4.646 4.640 -0.000 0.000 0.220 185 D C 0.599 176.864 176.300 -0.058 0.000 1.039 185 D CA 0.094 54.069 54.000 -0.041 0.000 0.866 185 D CB 0.312 41.092 40.800 -0.033 0.000 0.913 185 D HN 0.208 nan 8.370 nan 0.000 0.523 186 K N -0.344 120.012 120.400 -0.074 0.000 3.209 186 K HA -0.123 4.197 4.320 -0.000 0.000 0.289 186 K C -0.284 176.249 176.600 -0.113 0.000 1.191 186 K CA 0.429 56.666 56.287 -0.083 0.000 0.851 186 K CB -2.300 30.166 32.500 -0.056 0.000 1.242 186 K HN 0.122 nan 8.250 nan 0.000 0.480 187 T N 1.713 116.165 114.554 -0.170 0.000 2.908 187 T HA -0.049 4.301 4.350 -0.000 0.000 0.301 187 T C 0.335 174.852 174.700 -0.306 0.000 1.019 187 T CA 0.079 62.022 62.100 -0.263 0.000 1.152 187 T CB 0.552 69.160 68.868 -0.432 0.000 0.966 187 T HN 0.090 nan 8.240 nan 0.000 0.540 188 D N 1.626 121.921 120.400 -0.174 0.000 2.563 188 D HA 0.061 4.701 4.640 -0.000 0.000 0.222 188 D C 1.246 177.556 176.300 0.017 0.000 1.145 188 D CA -0.324 53.645 54.000 -0.053 0.000 1.001 188 D CB -0.052 40.752 40.800 0.008 0.000 1.049 188 D HN 0.522 nan 8.370 nan 0.000 0.515 189 H N 1.408 120.572 119.070 0.156 0.000 2.319 189 H HA 0.020 4.576 4.556 0.000 0.000 0.299 189 H C 0.480 175.947 175.328 0.232 0.000 1.092 189 H CA 0.844 57.016 56.048 0.207 0.000 1.302 189 H CB 0.351 30.303 29.762 0.318 0.000 1.373 189 H HN 0.283 nan 8.280 nan 0.000 0.497 190 L N -0.708 120.781 121.223 0.444 0.000 2.612 190 L HA 0.311 4.651 4.340 -0.000 0.000 0.256 190 L C -1.191 176.007 176.870 0.546 0.000 0.949 190 L CA -0.278 54.824 54.840 0.437 0.000 0.867 190 L CB 2.352 44.649 42.059 0.397 0.000 1.417 190 L HN -0.135 nan 8.230 nan 0.000 0.414 191 S N 2.279 118.265 115.700 0.477 0.000 2.538 191 S HA 0.877 5.347 4.470 -0.000 0.000 0.288 191 S C -1.754 173.165 174.600 0.531 0.000 1.108 191 S CA -0.445 57.967 58.200 0.354 0.000 0.971 191 S CB 1.383 64.680 63.200 0.160 0.000 1.041 191 S HN 0.667 nan 8.310 nan 0.000 0.483 192 W N 1.229 122.666 121.300 0.229 0.000 3.066 192 W HA 0.771 5.430 4.660 -0.000 0.000 0.330 192 W C -1.559 175.163 176.519 0.337 0.000 1.253 192 W CA -0.762 56.742 57.345 0.266 0.000 1.187 192 W CB 0.728 30.372 29.460 0.308 0.000 1.434 192 W HN 0.598 nan 8.180 nan 0.000 0.572 193 E N 2.413 122.900 120.200 0.479 0.000 2.234 193 E HA 0.514 4.864 4.350 -0.000 0.000 0.266 193 E C -0.964 175.955 176.600 0.531 0.000 0.877 193 E CA -0.753 55.837 56.400 0.318 0.000 0.758 193 E CB 1.642 31.421 29.700 0.132 0.000 1.170 193 E HN 0.588 nan 8.360 nan 0.000 0.415 194 W N 2.642 124.064 121.300 0.204 0.000 3.018 194 W HA 0.571 5.231 4.660 -0.000 0.000 0.352 194 W C -1.438 175.151 176.519 0.116 0.000 1.230 194 W CA -0.889 56.567 57.345 0.184 0.000 1.162 194 W CB 0.422 30.019 29.460 0.229 0.000 1.483 194 W HN 0.330 nan 8.180 nan 0.000 0.584 195 N N 0.885 119.673 118.700 0.148 0.000 2.284 195 N HA 0.607 5.347 4.740 -0.000 0.000 0.289 195 N C -1.842 173.729 175.510 0.100 0.000 1.179 195 N CA -0.594 52.451 53.050 -0.008 0.000 0.774 195 N CB 2.732 41.238 38.487 0.033 0.000 1.548 195 N HN 0.143 nan 8.380 nan 0.000 0.473 196 L N 0.834 122.101 121.223 0.073 0.000 2.354 196 L HA 0.543 4.883 4.340 -0.000 0.000 0.269 196 L C -0.089 176.891 176.870 0.182 0.000 1.005 196 L CA -0.303 54.639 54.840 0.169 0.000 0.819 196 L CB 1.756 43.855 42.059 0.066 0.000 1.311 196 L HN 0.513 nan 8.230 nan 0.000 0.423 197 T N 4.075 118.731 114.554 0.170 0.000 2.847 197 T HA 0.544 4.894 4.350 -0.000 0.000 0.291 197 T C -0.224 174.542 174.700 0.111 0.000 0.998 197 T CA -0.354 61.837 62.100 0.151 0.000 0.967 197 T CB 0.871 69.807 68.868 0.113 0.000 0.954 197 T HN 0.144 nan 8.240 nan 0.000 0.441 198 I N 4.414 125.065 120.570 0.136 0.000 2.371 198 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 198 I C 0.498 176.625 176.117 0.016 0.000 1.028 198 I CA -0.405 60.924 61.300 0.048 0.000 1.345 198 I CB 0.483 38.542 38.000 0.098 0.000 1.407 198 I HN 0.387 nan 8.210 nan 0.000 0.501 199 R N 5.133 125.596 120.500 -0.062 0.000 2.867 199 R HA 0.454 4.794 4.340 -0.000 0.000 0.268 199 R C 0.909 177.137 176.300 -0.121 0.000 1.014 199 R CA -0.885 55.175 56.100 -0.066 0.000 0.946 199 R CB 1.420 31.687 30.300 -0.055 0.000 1.208 199 R HN 0.470 nan 8.270 nan 0.000 0.477 200 R N 0.098 120.548 120.500 -0.084 0.000 2.152 200 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 200 R C -0.057 176.154 176.300 -0.147 0.000 1.117 200 R CA 1.469 57.511 56.100 -0.096 0.000 0.981 200 R CB 0.038 30.308 30.300 -0.049 0.000 0.870 200 R HN 0.509 nan 8.270 nan 0.000 0.451 201 D N -3.126 117.189 120.400 -0.142 0.000 2.581 201 D HA 0.120 4.760 4.640 -0.000 0.000 0.232 201 D C -0.299 175.930 176.300 -0.118 0.000 1.143 201 D CA -0.731 53.188 54.000 -0.135 0.000 0.881 201 D CB 0.727 41.523 40.800 -0.006 0.000 1.500 201 D HN -0.125 nan 8.370 nan 0.000 0.458 202 W N 1.009 122.323 121.300 0.023 0.000 2.425 202 W HA 0.053 4.713 4.660 -0.000 0.000 0.277 202 W C 1.825 178.360 176.519 0.028 0.000 1.231 202 W CA 0.975 58.334 57.345 0.024 0.000 1.248 202 W CB 0.249 29.719 29.460 0.016 0.000 1.117 202 W HN 0.470 nan 8.180 nan 0.000 0.568 203 K N -2.244 118.295 120.400 0.231 0.000 2.585 203 K HA 0.299 4.619 4.320 -0.000 0.000 0.210 203 K C -0.546 176.110 176.600 0.092 0.000 1.504 203 K CA 0.236 56.610 56.287 0.146 0.000 1.029 203 K CB 0.847 33.424 32.500 0.128 0.000 1.332 203 K HN -0.160 nan 8.250 nan 0.000 0.569 204 D N 0.000 120.450 120.400 0.083 0.000 6.856 204 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 204 D CA 0.000 54.032 54.000 0.054 0.000 0.868 204 D CB 0.000 40.826 40.800 0.043 0.000 0.688 204 D HN 0.000 nan 8.370 nan 0.000 0.683