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 3mks_1_C DATA FIRST_RESID 4 DATA SEQUENCE SNVVLVSGEG ERFTVDKKIA ERSLLLKNYL NXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XIVMPVPNVR SSVLQKVIEW AEHHRDSNFP DATA SEQUENCE XXXXXXXXXX XPVDSWDREF LKVDQEMLYE IILAANYLNI KPLLDAGCKV DATA SEQUENCE VAEMIRGRSP EEIRRTFNIV NDFTPEEEAA IRR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.618 174.600 0.031 0.000 1.055 4 S CA 0.000 58.214 58.200 0.024 0.000 1.107 4 S CB 0.000 63.213 63.200 0.022 0.000 0.593 5 N N 1.652 120.373 118.700 0.036 0.000 2.545 5 N HA 0.796 5.536 4.740 -0.000 0.000 0.289 5 N C -1.311 174.231 175.510 0.053 0.000 1.279 5 N CA -0.575 52.502 53.050 0.045 0.000 0.824 5 N CB 1.983 40.497 38.487 0.044 0.000 1.395 5 N HN 0.386 nan 8.380 nan 0.000 0.526 6 V N 0.488 120.439 119.914 0.062 0.000 3.120 6 V HA 0.394 4.514 4.120 -0.000 0.000 0.303 6 V C -1.039 175.101 176.094 0.076 0.000 1.238 6 V CA -0.687 61.654 62.300 0.069 0.000 1.008 6 V CB 2.741 34.606 31.823 0.071 0.000 1.064 6 V HN 0.322 nan 8.190 nan 0.000 0.434 7 V N 4.983 124.942 119.914 0.075 0.000 2.495 7 V HA 0.556 4.676 4.120 -0.000 0.000 0.298 7 V C -0.560 175.587 176.094 0.089 0.000 1.031 7 V CA -0.532 61.821 62.300 0.088 0.000 0.871 7 V CB 1.635 33.501 31.823 0.071 0.000 0.988 7 V HN 0.609 nan 8.190 nan 0.000 0.432 8 L N 5.314 126.620 121.223 0.138 0.000 2.305 8 L HA 0.624 4.964 4.340 -0.000 0.000 0.284 8 L C -0.527 176.460 176.870 0.196 0.000 1.013 8 L CA -0.815 54.094 54.840 0.115 0.000 0.819 8 L CB 1.744 43.849 42.059 0.077 0.000 1.227 8 L HN 0.322 nan 8.230 nan 0.000 0.417 9 V N 1.912 121.899 119.914 0.122 0.000 2.407 9 V HA 0.293 4.413 4.120 -0.000 0.000 0.278 9 V C 0.615 176.779 176.094 0.117 0.000 1.037 9 V CA -0.407 61.973 62.300 0.133 0.000 0.900 9 V CB 1.387 33.252 31.823 0.071 0.000 0.983 9 V HN 0.941 nan 8.190 nan 0.000 0.459 10 S N 3.797 119.602 115.700 0.177 0.000 2.669 10 S HA 0.407 4.877 4.470 -0.000 0.000 0.270 10 S C 1.513 176.148 174.600 0.058 0.000 1.225 10 S CA 0.094 58.361 58.200 0.112 0.000 0.991 10 S CB 1.409 64.727 63.200 0.196 0.000 0.987 10 S HN 0.998 nan 8.310 nan 0.000 0.552 11 G N -0.083 108.725 108.800 0.013 0.000 2.501 11 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.220 11 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.220 11 G C 0.895 175.805 174.900 0.015 0.000 1.114 11 G CA 0.503 45.599 45.100 -0.006 0.000 0.757 11 G HN 0.858 nan 8.290 nan 0.000 0.559 12 E N -0.641 119.583 120.200 0.041 0.000 2.474 12 E HA 0.303 4.653 4.350 -0.000 0.000 0.195 12 E C 1.695 178.318 176.600 0.039 0.000 1.039 12 E CA 0.160 56.584 56.400 0.040 0.000 0.881 12 E CB 0.216 29.947 29.700 0.052 0.000 0.970 12 E HN 0.361 nan 8.360 nan 0.000 0.486 13 G N 1.890 110.717 108.800 0.046 0.000 2.176 13 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.253 13 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.253 13 G C -0.099 174.821 174.900 0.033 0.000 0.979 13 G CA -0.155 44.966 45.100 0.035 0.000 0.641 13 G HN 0.283 nan 8.290 nan 0.000 0.530 14 E N 0.801 121.037 120.200 0.060 0.000 2.200 14 E HA 0.422 4.772 4.350 -0.000 0.000 0.283 14 E C 0.363 176.962 176.600 -0.002 0.000 1.015 14 E CA -0.582 55.808 56.400 -0.017 0.000 0.819 14 E CB 0.748 30.422 29.700 -0.044 0.000 1.081 14 E HN 0.439 nan 8.360 nan 0.000 0.397 15 R N 2.821 123.241 120.500 -0.134 0.000 2.265 15 R HA 0.371 4.711 4.340 -0.000 0.000 0.319 15 R C -0.722 175.445 176.300 -0.221 0.000 1.006 15 R CA -0.373 55.695 56.100 -0.053 0.000 0.880 15 R CB 0.620 30.898 30.300 -0.036 0.000 1.077 15 R HN 0.347 nan 8.270 nan 0.000 0.454 16 F N 1.028 120.994 119.950 0.027 0.000 2.427 16 F HA 0.237 4.764 4.527 0.000 0.000 0.348 16 F C 0.431 176.252 175.800 0.035 0.000 1.125 16 F CA -0.562 57.460 58.000 0.036 0.000 0.989 16 F CB 2.136 41.162 39.000 0.044 0.000 1.165 16 F HN 0.360 nan 8.300 nan 0.000 0.442 17 T N 4.324 118.970 114.554 0.152 0.000 2.817 17 T HA 0.605 4.955 4.350 -0.000 0.000 0.293 17 T C -0.406 174.374 174.700 0.133 0.000 0.964 17 T CA -0.429 61.738 62.100 0.113 0.000 1.085 17 T CB 0.794 69.700 68.868 0.063 0.000 0.921 17 T HN 0.375 nan 8.240 nan 0.000 0.502 18 V N 0.721 120.701 119.914 0.110 0.000 2.932 18 V HA 0.473 4.593 4.120 -0.000 0.000 0.307 18 V C -0.492 175.645 176.094 0.071 0.000 1.147 18 V CA -1.539 60.820 62.300 0.099 0.000 0.951 18 V CB 1.953 33.841 31.823 0.109 0.000 1.031 18 V HN 0.736 nan 8.190 nan 0.000 0.426 19 D N 2.091 122.526 120.400 0.057 0.000 2.493 19 D HA 0.053 4.693 4.640 -0.000 0.000 0.240 19 D C 1.093 177.420 176.300 0.045 0.000 1.142 19 D CA 0.620 54.645 54.000 0.042 0.000 0.872 19 D CB 1.223 42.040 40.800 0.028 0.000 1.173 19 D HN 0.784 nan 8.370 nan 0.000 0.467 20 K N 3.633 124.058 120.400 0.042 0.000 2.057 20 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 20 K C 1.770 178.396 176.600 0.043 0.000 1.050 20 K CA 0.785 57.099 56.287 0.046 0.000 0.935 20 K CB 0.040 32.567 32.500 0.044 0.000 0.715 20 K HN 0.327 nan 8.250 nan 0.000 0.439 21 K N 1.241 121.660 120.400 0.032 0.000 2.074 21 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 21 K C 2.039 178.659 176.600 0.033 0.000 1.048 21 K CA 1.617 57.921 56.287 0.027 0.000 0.926 21 K CB -0.244 32.264 32.500 0.013 0.000 0.713 21 K HN 0.256 nan 8.250 nan 0.000 0.444 22 I N 0.707 121.297 120.570 0.033 0.000 2.193 22 I HA -0.224 3.946 4.170 -0.000 0.000 0.240 22 I C 2.484 178.642 176.117 0.067 0.000 1.084 22 I CA 1.120 62.444 61.300 0.041 0.000 1.365 22 I CB -0.343 37.675 38.000 0.030 0.000 1.064 22 I HN 0.147 nan 8.210 nan 0.000 0.410 23 A N 0.106 122.966 122.820 0.067 0.000 2.019 23 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 23 A C 2.127 179.753 177.584 0.070 0.000 1.164 23 A CA 1.511 53.592 52.037 0.073 0.000 0.644 23 A CB -0.651 18.387 19.000 0.064 0.000 0.805 23 A HN 0.446 nan 8.150 nan 0.000 0.449 24 E N -0.847 119.391 120.200 0.063 0.000 2.333 24 E HA -0.251 4.099 4.350 -0.000 0.000 0.200 24 E C 2.021 178.663 176.600 0.069 0.000 1.010 24 E CA 0.841 57.277 56.400 0.060 0.000 0.841 24 E CB -0.121 29.610 29.700 0.052 0.000 0.757 24 E HN 0.548 nan 8.360 nan 0.000 0.508 25 R N 1.119 121.676 120.500 0.095 0.000 2.119 25 R HA -0.120 4.220 4.340 -0.000 0.000 0.246 25 R C 1.017 177.375 176.300 0.096 0.000 1.146 25 R CA 1.284 57.464 56.100 0.133 0.000 0.962 25 R CB -0.272 30.157 30.300 0.214 0.000 0.863 25 R HN -0.040 nan 8.270 nan 0.000 0.442 26 S N -0.149 115.592 115.700 0.067 0.000 2.465 26 S HA 0.054 4.524 4.470 -0.000 0.000 0.280 26 S C 1.161 175.764 174.600 0.005 0.000 1.232 26 S CA -0.498 57.712 58.200 0.016 0.000 1.066 26 S CB 0.428 63.631 63.200 0.005 0.000 0.929 26 S HN 0.348 nan 8.310 nan 0.000 0.494 27 L N 4.480 125.694 121.223 -0.015 0.000 2.313 27 L HA 0.015 4.355 4.340 -0.000 0.000 0.214 27 L C 2.202 179.061 176.870 -0.018 0.000 1.119 27 L CA 0.304 55.138 54.840 -0.009 0.000 0.809 27 L CB -0.468 41.582 42.059 -0.016 0.000 0.933 27 L HN 0.615 nan 8.230 nan 0.000 0.449 28 L N -0.152 121.036 121.223 -0.058 0.000 2.017 28 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 28 L C 2.283 179.156 176.870 0.005 0.000 1.073 28 L CA 1.610 56.407 54.840 -0.072 0.000 0.745 28 L CB -0.408 41.533 42.059 -0.197 0.000 0.894 28 L HN 0.175 nan 8.230 nan 0.000 0.432 29 L N -0.240 120.979 121.223 -0.006 0.000 2.027 29 L HA -0.237 4.103 4.340 -0.000 0.000 0.206 29 L C 2.529 179.458 176.870 0.098 0.000 1.074 29 L CA 2.200 57.060 54.840 0.034 0.000 0.745 29 L CB -0.755 41.308 42.059 0.005 0.000 0.898 29 L HN 0.439 nan 8.230 nan 0.000 0.433 30 K N 0.396 120.834 120.400 0.062 0.000 2.113 30 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 30 K C 1.691 178.332 176.600 0.068 0.000 1.047 30 K CA 2.332 58.656 56.287 0.061 0.000 0.928 30 K CB -0.209 32.315 32.500 0.041 0.000 0.716 30 K HN 0.471 nan 8.250 nan 0.000 0.446 31 N N -1.202 117.538 118.700 0.068 0.000 2.309 31 N HA -0.162 4.578 4.740 -0.000 0.000 0.182 31 N C -0.183 175.380 175.510 0.088 0.000 1.018 31 N CA 0.322 53.407 53.050 0.060 0.000 0.876 31 N CB 0.003 38.513 38.487 0.039 0.000 0.972 31 N HN 0.190 nan 8.380 nan 0.000 0.434 32 Y N 1.470 121.766 120.300 -0.008 0.000 2.627 32 Y HA 0.234 4.784 4.550 -0.000 0.000 0.347 32 Y C 0.276 176.180 175.900 0.007 0.000 1.099 32 Y CA -0.321 57.779 58.100 -0.000 0.000 1.408 32 Y CB 0.041 38.502 38.460 0.002 0.000 1.247 32 Y HN -0.028 nan 8.280 nan 0.000 0.506 33 L N 3.790 124.931 121.223 -0.137 0.000 3.610 33 L HA 0.481 4.821 4.340 -0.000 0.000 0.178 33 L C -0.849 175.983 176.870 -0.065 0.000 1.158 33 L CA -0.004 54.760 54.840 -0.127 0.000 0.852 33 L CB 0.331 42.248 42.059 -0.237 0.000 1.595 33 L HN 0.556 nan 8.230 nan 0.000 0.621 76 V N 3.142 123.135 119.914 0.130 0.000 2.407 76 V HA 0.482 4.602 4.120 -0.000 0.000 0.291 76 V C -0.317 175.818 176.094 0.069 0.000 1.018 76 V CA -0.275 62.081 62.300 0.093 0.000 0.842 76 V CB 1.574 33.444 31.823 0.078 0.000 0.996 76 V HN 0.200 nan 8.190 nan 0.000 0.426 77 M N 7.973 127.539 119.600 -0.058 0.000 2.167 77 M HA 0.571 5.051 4.480 -0.000 0.000 0.333 77 M C -2.748 173.467 176.300 -0.143 0.000 1.030 77 M CA -1.840 53.285 55.300 -0.292 0.000 0.963 77 M CB 2.446 34.723 32.600 -0.539 0.000 1.589 77 M HN 0.344 nan 8.290 nan 0.000 0.431 78 P HA 0.121 nan 4.420 nan 0.000 0.271 78 P C -1.147 176.147 177.300 -0.009 0.000 1.218 78 P CA -0.380 62.707 63.100 -0.022 0.000 0.780 78 P CB 0.685 32.390 31.700 0.009 0.000 0.901 79 V N 4.125 124.042 119.914 0.006 0.000 2.313 79 V HA 0.212 4.332 4.120 -0.000 0.000 0.262 79 V C -2.093 173.934 176.094 -0.112 0.000 1.011 79 V CA -1.828 60.474 62.300 0.003 0.000 0.858 79 V CB 0.583 32.415 31.823 0.015 0.000 1.104 79 V HN 0.558 nan 8.190 nan 0.000 0.456 80 P HA 0.037 nan 4.420 nan 0.000 0.265 80 P C 0.328 177.465 177.300 -0.271 0.000 1.187 80 P CA 0.570 63.556 63.100 -0.191 0.000 0.766 80 P CB 0.323 31.916 31.700 -0.178 0.000 0.820 81 N N -1.040 117.562 118.700 -0.163 0.000 2.747 81 N HA -0.119 4.621 4.740 -0.000 0.000 0.249 81 N C -0.878 174.542 175.510 -0.150 0.000 1.107 81 N CA 0.672 53.634 53.050 -0.146 0.000 0.707 81 N CB -1.734 36.650 38.487 -0.172 0.000 1.054 81 N HN 0.230 nan 8.380 nan 0.000 0.555 82 V N 0.999 120.839 119.914 -0.124 0.000 2.447 82 V HA 0.265 4.385 4.120 -0.000 0.000 0.292 82 V C 0.831 176.896 176.094 -0.048 0.000 1.021 82 V CA -0.749 61.492 62.300 -0.098 0.000 0.850 82 V CB 1.944 33.698 31.823 -0.114 0.000 1.005 82 V HN 0.096 nan 8.190 nan 0.000 0.426 83 R N 2.203 122.686 120.500 -0.029 0.000 2.756 83 R HA 0.116 4.455 4.340 -0.000 0.000 0.264 83 R C 1.405 177.717 176.300 0.021 0.000 1.026 83 R CA 0.078 56.181 56.100 0.006 0.000 1.121 83 R CB 0.501 30.807 30.300 0.009 0.000 0.999 83 R HN 0.767 nan 8.270 nan 0.000 0.449 84 S N 0.964 116.716 115.700 0.087 0.000 2.365 84 S HA -0.214 4.256 4.470 -0.000 0.000 0.225 84 S C 1.971 176.636 174.600 0.109 0.000 1.039 84 S CA 2.078 60.390 58.200 0.187 0.000 1.033 84 S CB -0.167 63.201 63.200 0.280 0.000 0.887 84 S HN 0.814 nan 8.310 nan 0.000 0.447 85 S N 1.075 116.820 115.700 0.075 0.000 2.402 85 S HA -0.025 4.445 4.470 -0.000 0.000 0.229 85 S C 1.839 176.438 174.600 -0.002 0.000 1.021 85 S CA 0.980 59.211 58.200 0.052 0.000 0.974 85 S CB -0.625 62.596 63.200 0.034 0.000 0.800 85 S HN 0.302 nan 8.310 nan 0.000 0.484 86 V N 1.791 121.689 119.914 -0.027 0.000 2.283 86 V HA -0.058 4.062 4.120 -0.000 0.000 0.243 86 V C 2.439 178.483 176.094 -0.083 0.000 1.039 86 V CA 1.552 63.821 62.300 -0.051 0.000 1.016 86 V CB -0.858 30.934 31.823 -0.051 0.000 0.650 86 V HN 0.452 nan 8.190 nan 0.000 0.449 87 L N 0.268 121.397 121.223 -0.156 0.000 2.081 87 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 87 L C 2.461 179.102 176.870 -0.382 0.000 1.080 87 L CA 2.432 57.093 54.840 -0.299 0.000 0.754 87 L CB -0.836 40.956 42.059 -0.445 0.000 0.893 87 L HN 0.479 nan 8.230 nan 0.000 0.433 88 Q N -1.020 118.564 119.800 -0.360 0.000 2.083 88 Q HA -0.257 4.083 4.340 -0.000 0.000 0.198 88 Q C 2.227 178.264 176.000 0.062 0.000 0.969 88 Q CA 1.470 57.169 55.803 -0.174 0.000 0.838 88 Q CB -0.039 28.749 28.738 0.083 0.000 0.900 88 Q HN 0.302 nan 8.270 nan 0.000 0.436 89 K N -0.094 120.357 120.400 0.085 0.000 2.034 89 K HA -0.168 4.152 4.320 -0.000 0.000 0.214 89 K C 1.887 178.759 176.600 0.453 0.000 1.051 89 K CA 1.696 58.120 56.287 0.228 0.000 0.931 89 K CB -0.695 31.816 32.500 0.018 0.000 0.715 89 K HN 0.136 nan 8.250 nan 0.000 0.446 90 V N 0.643 120.705 119.914 0.246 0.000 2.295 90 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 90 V C 2.158 178.422 176.094 0.284 0.000 1.049 90 V CA 1.973 64.418 62.300 0.242 0.000 1.024 90 V CB -0.358 31.504 31.823 0.066 0.000 0.648 90 V HN 0.297 nan 8.190 nan 0.000 0.447 91 I N -0.332 120.331 120.570 0.155 0.000 2.394 91 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 91 I C 2.565 178.817 176.117 0.225 0.000 1.136 91 I CA 1.523 62.913 61.300 0.150 0.000 1.425 91 I CB -0.328 37.699 38.000 0.046 0.000 1.079 91 I HN 0.412 nan 8.210 nan 0.000 0.425 92 E N 0.403 120.781 120.200 0.297 0.000 2.110 92 E HA -0.286 4.064 4.350 -0.000 0.000 0.193 92 E C 2.101 178.901 176.600 0.332 0.000 0.988 92 E CA 1.462 58.072 56.400 0.351 0.000 0.804 92 E CB -0.142 29.842 29.700 0.473 0.000 0.745 92 E HN 0.529 nan 8.360 nan 0.000 0.458 93 W N 1.009 122.373 121.300 0.106 0.000 2.354 93 W HA -0.192 4.468 4.660 -0.000 0.000 0.315 93 W C 2.334 178.906 176.519 0.088 0.000 1.206 93 W CA 2.495 59.811 57.345 -0.049 0.000 1.290 93 W CB -0.461 28.889 29.460 -0.184 0.000 1.152 93 W HN 0.146 nan 8.180 nan 0.000 0.489 94 A N 0.139 123.211 122.820 0.420 0.000 1.908 94 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 94 A C 1.783 179.359 177.584 -0.013 0.000 1.181 94 A CA 2.061 54.236 52.037 0.231 0.000 0.627 94 A CB -0.951 18.226 19.000 0.295 0.000 0.818 94 A HN 0.493 nan 8.150 nan 0.000 0.445 95 E N -1.538 118.668 120.200 0.009 0.000 2.110 95 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 95 E C 2.042 178.518 176.600 -0.207 0.000 0.988 95 E CA 1.018 57.384 56.400 -0.056 0.000 0.804 95 E CB -0.285 29.425 29.700 0.017 0.000 0.745 95 E HN 0.805 nan 8.360 nan 0.000 0.458 96 H N -0.178 118.617 119.070 -0.459 0.000 2.423 96 H HA -0.076 4.480 4.556 -0.000 0.000 0.297 96 H C 0.872 175.633 175.328 -0.944 0.000 1.075 96 H CA 1.340 56.878 56.048 -0.850 0.000 1.342 96 H CB 0.223 29.044 29.762 -1.569 0.000 1.395 96 H HN 0.282 nan 8.280 nan 0.000 0.530 97 H N 0.371 119.027 119.070 -0.690 0.000 2.517 97 H HA 0.068 4.624 4.556 0.000 0.000 0.282 97 H C 2.165 177.247 175.328 -0.411 0.000 1.023 97 H CA 0.179 55.847 56.048 -0.633 0.000 1.169 97 H CB 0.239 29.541 29.762 -0.768 0.000 1.454 97 H HN 0.370 nan 8.280 nan 0.000 0.556 98 R N 0.595 120.940 120.500 -0.258 0.000 2.228 98 R HA -0.217 4.123 4.340 -0.000 0.000 0.264 98 R C -0.149 176.057 176.300 -0.157 0.000 1.179 98 R CA 2.238 58.240 56.100 -0.163 0.000 0.998 98 R CB -0.169 30.038 30.300 -0.155 0.000 0.885 98 R HN 0.268 nan 8.270 nan 0.000 0.466 99 D N 0.031 120.299 120.400 -0.221 0.000 2.513 99 D HA 0.180 4.820 4.640 -0.000 0.000 0.222 99 D C -0.567 175.588 176.300 -0.241 0.000 1.210 99 D CA -0.077 53.804 54.000 -0.198 0.000 0.825 99 D CB 0.949 41.632 40.800 -0.194 0.000 1.037 99 D HN 0.095 nan 8.370 nan 0.000 0.506 100 S N 0.739 116.252 115.700 -0.311 0.000 2.564 100 S HA 0.214 4.684 4.470 -0.000 0.000 0.278 100 S C 0.335 174.602 174.600 -0.555 0.000 1.333 100 S CA -0.265 57.628 58.200 -0.513 0.000 1.048 100 S CB 0.650 63.366 63.200 -0.806 0.000 0.900 100 S HN 0.129 nan 8.310 nan 0.000 0.505 101 N N 1.719 120.109 118.700 -0.517 0.000 2.437 101 N HA 0.398 5.138 4.740 -0.000 0.000 0.259 101 N C -1.200 174.049 175.510 -0.435 0.000 0.983 101 N CA -0.211 52.625 53.050 -0.356 0.000 0.937 101 N CB 0.654 39.029 38.487 -0.186 0.000 1.122 101 N HN 0.411 nan 8.380 nan 0.000 0.499 102 F N 1.798 121.742 119.950 -0.009 0.000 2.425 102 F HA 0.546 5.073 4.527 -0.000 0.000 0.331 102 F C -1.115 174.688 175.800 0.006 0.000 1.085 102 F CA -1.550 56.452 58.000 0.004 0.000 1.028 102 F CB 0.614 39.626 39.000 0.019 0.000 1.177 102 F HN 0.340 nan 8.300 nan 0.000 0.487 116 V N 0.692 120.653 119.914 0.079 0.000 3.845 116 V HA 0.042 4.162 4.120 -0.000 0.000 0.547 116 V C -1.010 175.160 176.094 0.126 0.000 0.686 116 V CA 0.279 62.635 62.300 0.092 0.000 2.113 116 V CB -1.363 30.507 31.823 0.078 0.000 2.501 116 V HN 0.766 nan 8.190 nan 0.000 0.522 117 D N -0.748 119.737 120.400 0.143 0.000 2.583 117 D HA 0.698 5.338 4.640 -0.000 0.000 0.248 117 D C 0.147 176.565 176.300 0.197 0.000 1.209 117 D CA -0.031 54.088 54.000 0.198 0.000 0.848 117 D CB 1.996 42.932 40.800 0.227 0.000 1.431 117 D HN 0.975 nan 8.370 nan 0.000 0.436 118 S N -0.241 115.607 115.700 0.248 0.000 3.171 118 S HA 0.005 4.475 4.470 -0.000 0.000 0.258 118 S C 0.813 175.570 174.600 0.262 0.000 1.083 118 S CA -0.123 58.211 58.200 0.223 0.000 0.801 118 S CB -0.320 62.993 63.200 0.188 0.000 0.831 118 S HN 0.622 nan 8.310 nan 0.000 0.462 119 W N 2.561 123.929 121.300 0.113 0.000 2.658 119 W HA 0.217 4.877 4.660 -0.000 0.000 0.263 119 W C 0.688 177.263 176.519 0.093 0.000 1.274 119 W CA 1.021 58.387 57.345 0.035 0.000 1.343 119 W CB 0.051 29.452 29.460 -0.100 0.000 1.106 119 W HN 0.286 nan 8.180 nan 0.000 0.615 120 D N -0.122 120.582 120.400 0.506 0.000 2.310 120 D HA -0.131 4.509 4.640 -0.000 0.000 0.212 120 D C 2.114 178.591 176.300 0.297 0.000 0.965 120 D CA 0.881 55.176 54.000 0.492 0.000 0.879 120 D CB -0.181 40.959 40.800 0.567 0.000 0.921 120 D HN 0.125 nan 8.370 nan 0.000 0.510 121 R N 0.196 120.805 120.500 0.181 0.000 2.100 121 R HA -0.037 4.303 4.340 -0.000 0.000 0.220 121 R C 1.842 178.153 176.300 0.018 0.000 1.091 121 R CA 0.664 56.824 56.100 0.100 0.000 0.986 121 R CB 0.073 30.425 30.300 0.087 0.000 0.888 121 R HN 0.099 nan 8.270 nan 0.000 0.444 122 E N 0.199 120.366 120.200 -0.055 0.000 2.072 122 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 122 E C 1.605 178.107 176.600 -0.164 0.000 0.985 122 E CA 1.069 57.388 56.400 -0.136 0.000 0.801 122 E CB -0.407 29.158 29.700 -0.224 0.000 0.750 122 E HN 0.202 nan 8.360 nan 0.000 0.452 123 F N 0.332 120.047 119.950 -0.391 0.000 2.171 123 F HA -0.006 4.521 4.527 0.000 0.000 0.300 123 F C 1.431 177.151 175.800 -0.132 0.000 1.090 123 F CA 1.184 58.966 58.000 -0.364 0.000 1.293 123 F CB 0.133 38.862 39.000 -0.452 0.000 1.013 123 F HN 0.028 nan 8.300 nan 0.000 0.486 124 L N 0.114 121.357 121.223 0.032 0.000 2.628 124 L HA 0.110 4.450 4.340 -0.000 0.000 0.229 124 L C 0.540 177.367 176.870 -0.073 0.000 1.137 124 L CA 0.095 54.911 54.840 -0.040 0.000 0.909 124 L CB -0.349 41.776 42.059 0.110 0.000 1.137 124 L HN -0.140 nan 8.230 nan 0.000 0.470 125 K N 2.004 122.348 120.400 -0.092 0.000 2.187 125 K HA 0.272 4.592 4.320 -0.000 0.000 0.242 125 K C -0.569 175.968 176.600 -0.106 0.000 1.179 125 K CA -0.183 56.058 56.287 -0.077 0.000 1.097 125 K CB 0.134 32.595 32.500 -0.065 0.000 1.634 125 K HN 0.068 nan 8.250 nan 0.000 0.335 126 V N -1.127 118.727 119.914 -0.101 0.000 3.156 126 V HA 0.493 4.613 4.120 -0.000 0.000 0.311 126 V C -0.619 175.437 176.094 -0.062 0.000 1.208 126 V CA -1.284 60.954 62.300 -0.103 0.000 1.063 126 V CB 1.543 33.277 31.823 -0.148 0.000 1.098 126 V HN 0.514 nan 8.190 nan 0.000 0.452 127 D N -0.169 120.199 120.400 -0.052 0.000 2.358 127 D HA 0.209 4.849 4.640 -0.000 0.000 0.244 127 D C 0.876 177.172 176.300 -0.007 0.000 1.163 127 D CA -0.202 53.779 54.000 -0.031 0.000 0.945 127 D CB 0.590 41.372 40.800 -0.030 0.000 1.152 127 D HN 0.641 nan 8.370 nan 0.000 0.451 128 Q N -0.623 119.182 119.800 0.009 0.000 2.135 128 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 128 Q C 1.546 177.587 176.000 0.068 0.000 0.981 128 Q CA 1.099 56.935 55.803 0.054 0.000 0.856 128 Q CB -0.057 28.724 28.738 0.073 0.000 0.902 128 Q HN 0.523 nan 8.270 nan 0.000 0.425 129 E N 0.618 120.838 120.200 0.034 0.000 2.077 129 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 129 E C 1.846 178.507 176.600 0.101 0.000 0.989 129 E CA 1.084 57.518 56.400 0.056 0.000 0.800 129 E CB -0.102 29.610 29.700 0.019 0.000 0.746 129 E HN 0.260 nan 8.360 nan 0.000 0.452 130 M N 0.303 119.926 119.600 0.038 0.000 2.099 130 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 130 M C 2.067 178.375 176.300 0.013 0.000 1.067 130 M CA 1.048 56.351 55.300 0.005 0.000 1.124 130 M CB -0.480 32.091 32.600 -0.049 0.000 1.353 130 M HN 0.161 nan 8.290 nan 0.000 0.410 131 L N -0.303 120.936 121.223 0.026 0.000 1.989 131 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 131 L C 2.282 179.192 176.870 0.067 0.000 1.071 131 L CA 2.200 57.057 54.840 0.028 0.000 0.749 131 L CB -1.674 40.418 42.059 0.055 0.000 0.890 131 L HN 0.590 nan 8.230 nan 0.000 0.431 132 Y N 0.665 120.954 120.300 -0.019 0.000 2.102 132 Y HA -0.300 4.250 4.550 -0.000 0.000 0.280 132 Y C 2.470 178.350 175.900 -0.033 0.000 1.178 132 Y CA 2.490 60.577 58.100 -0.022 0.000 1.146 132 Y CB -0.296 38.155 38.460 -0.015 0.000 0.968 132 Y HN 0.418 nan 8.280 nan 0.000 0.504 133 E N -0.042 120.151 120.200 -0.011 0.000 2.106 133 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 133 E C 2.317 178.830 176.600 -0.145 0.000 0.984 133 E CA 1.315 57.641 56.400 -0.124 0.000 0.806 133 E CB -0.180 29.529 29.700 0.014 0.000 0.750 133 E HN 0.576 nan 8.360 nan 0.000 0.458 134 I N 1.123 121.636 120.570 -0.095 0.000 2.226 134 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 134 I C 2.372 178.415 176.117 -0.123 0.000 1.100 134 I CA 1.045 62.291 61.300 -0.090 0.000 1.374 134 I CB -0.259 37.701 38.000 -0.067 0.000 1.057 134 I HN 0.129 nan 8.210 nan 0.000 0.413 135 I N 0.529 121.013 120.570 -0.143 0.000 2.226 135 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 135 I C 2.506 178.510 176.117 -0.187 0.000 1.100 135 I CA 1.349 62.555 61.300 -0.158 0.000 1.374 135 I CB -0.270 37.648 38.000 -0.136 0.000 1.057 135 I HN 0.223 nan 8.210 nan 0.000 0.413 136 L N 0.609 121.672 121.223 -0.268 0.000 1.994 136 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 136 L C 2.920 179.726 176.870 -0.107 0.000 1.071 136 L CA 1.535 56.234 54.840 -0.235 0.000 0.745 136 L CB -0.782 41.068 42.059 -0.347 0.000 0.892 136 L HN 0.240 nan 8.230 nan 0.000 0.431 137 A N -0.043 122.714 122.820 -0.104 0.000 1.940 137 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 137 A C 2.504 180.076 177.584 -0.019 0.000 1.176 137 A CA 1.836 53.854 52.037 -0.031 0.000 0.631 137 A CB -0.682 18.285 19.000 -0.055 0.000 0.814 137 A HN 0.441 nan 8.150 nan 0.000 0.446 138 A N 0.247 123.011 122.820 -0.093 0.000 1.902 138 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 138 A C 1.974 179.493 177.584 -0.107 0.000 1.181 138 A CA 2.108 54.061 52.037 -0.139 0.000 0.623 138 A CB -0.742 18.127 19.000 -0.219 0.000 0.818 138 A HN 0.644 nan 8.150 nan 0.000 0.443 139 N N -1.406 117.243 118.700 -0.085 0.000 2.084 139 N HA -0.227 4.513 4.740 -0.000 0.000 0.190 139 N C 1.651 177.140 175.510 -0.035 0.000 1.030 139 N CA 2.063 55.073 53.050 -0.067 0.000 0.849 139 N CB -0.513 37.937 38.487 -0.062 0.000 1.012 139 N HN 0.514 nan 8.380 nan 0.000 0.423 140 Y N -0.137 120.103 120.300 -0.100 0.000 2.181 140 Y HA -0.029 4.521 4.550 0.000 0.000 0.288 140 Y C 1.574 177.434 175.900 -0.067 0.000 1.146 140 Y CA 1.192 59.245 58.100 -0.078 0.000 1.164 140 Y CB -0.265 38.146 38.460 -0.080 0.000 0.982 140 Y HN 0.130 nan 8.280 nan 0.000 0.515 141 L N 1.232 122.381 121.223 -0.124 0.000 2.558 141 L HA 0.066 4.406 4.340 -0.000 0.000 0.225 141 L C 0.327 177.105 176.870 -0.152 0.000 1.128 141 L CA 0.680 55.424 54.840 -0.159 0.000 0.868 141 L CB -1.510 40.536 42.059 -0.022 0.000 1.006 141 L HN 0.423 nan 8.230 nan 0.000 0.454 142 N N 0.608 119.220 118.700 -0.147 0.000 2.699 142 N HA -0.252 4.488 4.740 -0.000 0.000 0.257 142 N C -0.777 174.674 175.510 -0.098 0.000 1.077 142 N CA 0.455 53.434 53.050 -0.120 0.000 0.702 142 N CB -1.245 37.172 38.487 -0.115 0.000 0.886 142 N HN 0.290 nan 8.380 nan 0.000 0.549 143 I N 1.366 121.858 120.570 -0.129 0.000 2.537 143 I HA 0.185 4.355 4.170 -0.000 0.000 0.276 143 I C 1.152 177.132 176.117 -0.227 0.000 1.063 143 I CA -0.824 60.383 61.300 -0.155 0.000 1.144 143 I CB 1.313 39.189 38.000 -0.207 0.000 1.252 143 I HN -0.036 nan 8.210 nan 0.000 0.480 144 K N 4.786 125.080 120.400 -0.177 0.000 2.044 144 K HA -0.109 4.211 4.320 -0.000 0.000 0.210 144 K C -0.745 175.692 176.600 -0.271 0.000 1.049 144 K CA 2.112 58.290 56.287 -0.182 0.000 0.927 144 K CB -0.967 31.462 32.500 -0.119 0.000 0.713 144 K HN 0.361 nan 8.250 nan 0.000 0.443 145 P HA -0.106 nan 4.420 nan 0.000 0.221 145 P C 1.106 178.118 177.300 -0.481 0.000 1.150 145 P CA 0.724 63.499 63.100 -0.542 0.000 0.800 145 P CB 0.150 31.073 31.700 -1.295 0.000 0.787 146 L N -0.682 120.112 121.223 -0.715 0.000 2.068 146 L HA -0.013 4.327 4.340 -0.000 0.000 0.204 146 L C 2.183 178.793 176.870 -0.433 0.000 1.076 146 L CA 1.422 55.745 54.840 -0.862 0.000 0.753 146 L CB -1.578 39.649 42.059 -1.386 0.000 0.910 146 L HN -0.161 nan 8.230 nan 0.000 0.439 147 L N -0.186 120.834 121.223 -0.339 0.000 1.989 147 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 147 L C 2.028 178.810 176.870 -0.147 0.000 1.071 147 L CA 2.171 56.888 54.840 -0.206 0.000 0.749 147 L CB -1.076 40.880 42.059 -0.172 0.000 0.890 147 L HN 0.294 nan 8.230 nan 0.000 0.431 148 D N 0.307 120.617 120.400 -0.149 0.000 2.126 148 D HA -0.259 4.381 4.640 -0.000 0.000 0.190 148 D C 2.218 178.480 176.300 -0.062 0.000 1.001 148 D CA 1.933 55.877 54.000 -0.093 0.000 0.841 148 D CB -0.556 40.189 40.800 -0.092 0.000 0.949 148 D HN 0.560 nan 8.370 nan 0.000 0.446 149 A N 0.434 123.206 122.820 -0.080 0.000 1.940 149 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 149 A C 2.375 179.967 177.584 0.012 0.000 1.176 149 A CA 2.252 54.290 52.037 0.000 0.000 0.631 149 A CB -1.049 17.984 19.000 0.054 0.000 0.814 149 A HN 0.332 nan 8.150 nan 0.000 0.446 150 G N -1.171 107.608 108.800 -0.034 0.000 2.403 150 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 150 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 150 G C 1.551 176.455 174.900 0.007 0.000 1.154 150 G CA 1.181 46.277 45.100 -0.007 0.000 0.784 150 G HN 0.526 nan 8.290 nan 0.000 0.538 151 C N 0.639 119.932 119.300 -0.013 0.000 2.429 151 C HA 0.014 4.474 4.460 -0.000 0.000 0.277 151 C C 2.845 177.848 174.990 0.023 0.000 1.262 151 C CA 1.016 60.035 59.018 0.001 0.000 1.733 151 C CB -0.668 27.062 27.740 -0.016 0.000 2.010 151 C HN 0.458 nan 8.230 nan 0.000 0.483 152 K N 0.588 121.003 120.400 0.025 0.000 2.063 152 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 152 K C 1.918 178.551 176.600 0.055 0.000 1.048 152 K CA 1.382 57.694 56.287 0.041 0.000 0.928 152 K CB -0.420 32.109 32.500 0.049 0.000 0.713 152 K HN 0.367 nan 8.250 nan 0.000 0.442 153 V N 1.144 121.094 119.914 0.059 0.000 2.295 153 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 153 V C 2.325 178.467 176.094 0.079 0.000 1.049 153 V CA 1.556 63.895 62.300 0.066 0.000 1.024 153 V CB -0.353 31.510 31.823 0.066 0.000 0.648 153 V HN 0.093 nan 8.190 nan 0.000 0.447 154 V N 0.495 120.462 119.914 0.089 0.000 2.282 154 V HA -0.344 3.776 4.120 -0.000 0.000 0.249 154 V C 2.741 178.917 176.094 0.137 0.000 1.057 154 V CA 2.275 64.657 62.300 0.136 0.000 1.032 154 V CB -1.357 30.531 31.823 0.109 0.000 0.645 154 V HN 0.582 nan 8.190 nan 0.000 0.447 155 A N -0.627 122.245 122.820 0.087 0.000 1.917 155 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 155 A C 2.181 179.812 177.584 0.078 0.000 1.182 155 A CA 2.173 54.256 52.037 0.077 0.000 0.633 155 A CB -0.603 18.429 19.000 0.053 0.000 0.819 155 A HN 0.629 nan 8.150 nan 0.000 0.448 156 E N -0.821 119.420 120.200 0.069 0.000 2.209 156 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 156 E C 1.946 178.576 176.600 0.050 0.000 0.993 156 E CA 1.373 57.806 56.400 0.054 0.000 0.819 156 E CB -0.234 29.493 29.700 0.046 0.000 0.745 156 E HN 0.727 nan 8.360 nan 0.000 0.477 157 M N -0.498 119.145 119.600 0.072 0.000 2.394 157 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 157 M C 1.731 178.070 176.300 0.065 0.000 1.073 157 M CA 1.104 56.429 55.300 0.043 0.000 1.111 157 M CB 0.158 32.781 32.600 0.039 0.000 1.401 157 M HN 0.124 nan 8.290 nan 0.000 0.448 158 I N -1.392 119.247 120.570 0.116 0.000 3.339 158 I HA 0.034 4.204 4.170 -0.000 0.000 0.285 158 I C 1.245 177.406 176.117 0.073 0.000 1.201 158 I CA -0.194 61.182 61.300 0.127 0.000 1.434 158 I CB 0.076 38.171 38.000 0.158 0.000 1.152 158 I HN 0.133 nan 8.210 nan 0.000 0.443 159 R N 1.969 122.504 120.500 0.059 0.000 2.481 159 R HA -0.054 4.286 4.340 -0.000 0.000 0.291 159 R C 1.154 177.474 176.300 0.033 0.000 0.934 159 R CA 1.216 57.341 56.100 0.043 0.000 1.116 159 R CB 0.008 30.331 30.300 0.038 0.000 0.895 159 R HN 0.465 nan 8.270 nan 0.000 0.410 160 G N 3.777 112.595 108.800 0.030 0.000 2.186 160 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.266 160 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.266 160 G C -0.094 174.820 174.900 0.022 0.000 0.982 160 G CA 0.592 45.706 45.100 0.023 0.000 0.670 160 G HN 0.596 nan 8.290 nan 0.000 0.533 161 R N 0.581 121.098 120.500 0.028 0.000 2.486 161 R HA 0.554 4.894 4.340 -0.000 0.000 0.286 161 R C 0.883 177.202 176.300 0.033 0.000 0.999 161 R CA 0.192 56.307 56.100 0.026 0.000 0.993 161 R CB 1.315 31.630 30.300 0.025 0.000 1.084 161 R HN 0.534 nan 8.270 nan 0.000 0.487 162 S N 1.591 117.308 115.700 0.028 0.000 2.624 162 S HA 0.185 4.655 4.470 -0.000 0.000 0.263 162 S C -1.712 172.915 174.600 0.046 0.000 1.287 162 S CA -1.049 57.170 58.200 0.032 0.000 0.990 162 S CB 0.991 64.206 63.200 0.025 0.000 0.950 162 S HN 0.269 nan 8.310 nan 0.000 0.561 163 P HA -0.057 nan 4.420 nan 0.000 0.215 163 P C 1.117 178.458 177.300 0.069 0.000 1.153 163 P CA 1.217 64.361 63.100 0.074 0.000 0.853 163 P CB -0.055 31.694 31.700 0.083 0.000 0.788 164 E N 0.225 120.457 120.200 0.052 0.000 2.049 164 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 164 E C 1.953 178.572 176.600 0.032 0.000 1.007 164 E CA 1.605 58.029 56.400 0.040 0.000 0.809 164 E CB -0.894 28.823 29.700 0.028 0.000 0.749 164 E HN 0.440 nan 8.360 nan 0.000 0.450 165 E N 0.058 120.273 120.200 0.025 0.000 2.077 165 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 165 E C 2.196 178.805 176.600 0.014 0.000 0.989 165 E CA 0.990 57.395 56.400 0.008 0.000 0.800 165 E CB -0.217 29.483 29.700 0.000 0.000 0.746 165 E HN 0.250 nan 8.360 nan 0.000 0.452 166 I N 0.948 121.553 120.570 0.060 0.000 2.163 166 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 166 I C 2.563 178.781 176.117 0.169 0.000 1.085 166 I CA 1.289 62.669 61.300 0.133 0.000 1.347 166 I CB -0.253 37.851 38.000 0.174 0.000 1.044 166 I HN 0.033 nan 8.210 nan 0.000 0.408 167 R N 0.332 120.902 120.500 0.117 0.000 2.083 167 R HA -0.246 4.095 4.340 -0.000 0.000 0.237 167 R C 2.454 178.790 176.300 0.059 0.000 1.137 167 R CA 1.970 58.128 56.100 0.097 0.000 0.951 167 R CB -0.389 29.948 30.300 0.062 0.000 0.851 167 R HN 0.255 nan 8.270 nan 0.000 0.434 168 R N 0.305 120.815 120.500 0.017 0.000 2.092 168 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 168 R C 1.869 178.130 176.300 -0.067 0.000 1.119 168 R CA 2.094 58.183 56.100 -0.017 0.000 0.970 168 R CB -0.718 29.570 30.300 -0.021 0.000 0.864 168 R HN 0.023 nan 8.270 nan 0.000 0.440 169 T N -0.061 114.414 114.554 -0.132 0.000 2.708 169 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 169 T C 0.700 175.161 174.700 -0.399 0.000 1.037 169 T CA 1.682 63.581 62.100 -0.335 0.000 1.146 169 T CB -0.208 68.333 68.868 -0.545 0.000 0.865 169 T HN 0.221 nan 8.240 nan 0.000 0.435 170 F N 0.714 120.652 119.950 -0.020 0.000 2.695 170 F HA 0.383 4.910 4.527 -0.000 0.000 0.303 170 F C 1.081 176.858 175.800 -0.039 0.000 1.091 170 F CA -0.581 57.401 58.000 -0.031 0.000 1.300 170 F CB -0.326 38.656 39.000 -0.029 0.000 1.071 170 F HN 0.032 nan 8.300 nan 0.000 0.578 171 N N 1.455 120.215 118.700 0.100 0.000 2.783 171 N HA -0.231 4.509 4.740 -0.000 0.000 0.247 171 N C -0.708 174.827 175.510 0.042 0.000 1.089 171 N CA 0.245 53.323 53.050 0.046 0.000 0.690 171 N CB -1.535 36.965 38.487 0.021 0.000 0.991 171 N HN 0.330 nan 8.380 nan 0.000 0.552 172 I N 0.357 120.963 120.570 0.059 0.000 2.353 172 I HA 0.247 4.417 4.170 -0.000 0.000 0.293 172 I C 0.710 176.825 176.117 -0.004 0.000 0.992 172 I CA -1.070 60.242 61.300 0.021 0.000 1.268 172 I CB 1.483 39.502 38.000 0.031 0.000 1.387 172 I HN -0.141 nan 8.210 nan 0.000 0.478 173 V N 5.805 125.699 119.914 -0.033 0.000 2.614 173 V HA 0.017 4.137 4.120 -0.000 0.000 0.291 173 V C 0.606 176.653 176.094 -0.079 0.000 1.049 173 V CA -0.448 61.824 62.300 -0.046 0.000 1.038 173 V CB 0.918 32.709 31.823 -0.053 0.000 0.980 173 V HN 0.662 nan 8.190 nan 0.000 0.481 174 N N 4.554 123.220 118.700 -0.056 0.000 2.400 174 N HA 0.015 4.755 4.740 -0.000 0.000 0.267 174 N C 0.126 175.555 175.510 -0.136 0.000 1.208 174 N CA -0.248 52.758 53.050 -0.074 0.000 0.951 174 N CB 0.591 39.092 38.487 0.023 0.000 1.227 174 N HN 0.796 nan 8.380 nan 0.000 0.488 175 D N 2.731 122.938 120.400 -0.323 0.000 2.538 175 D HA 0.054 4.694 4.640 -0.000 0.000 0.231 175 D C -0.292 175.845 176.300 -0.271 0.000 1.229 175 D CA -0.393 53.452 54.000 -0.258 0.000 0.828 175 D CB -0.710 39.954 40.800 -0.228 0.000 1.035 175 D HN 0.104 nan 8.370 nan 0.000 0.495 176 F N 2.304 122.253 119.950 -0.000 0.000 2.429 176 F HA 0.262 4.789 4.527 0.000 0.000 0.348 176 F C 1.719 177.519 175.800 -0.000 0.000 1.109 176 F CA -0.872 57.128 58.000 -0.000 0.000 1.232 176 F CB 0.726 39.726 39.000 0.001 0.000 1.157 176 F HN -0.191 nan 8.300 nan 0.000 0.564 177 T N 0.655 115.340 114.554 0.218 0.000 2.860 177 T HA 0.165 4.515 4.350 -0.000 0.000 0.299 177 T C -1.895 172.867 174.700 0.104 0.000 1.045 177 T CA -1.468 60.702 62.100 0.118 0.000 1.071 177 T CB 0.971 69.889 68.868 0.084 0.000 0.985 177 T HN 0.303 nan 8.240 nan 0.000 0.537 178 P HA -0.088 nan 4.420 nan 0.000 0.218 178 P C 1.451 178.766 177.300 0.025 0.000 1.148 178 P CA 0.966 64.092 63.100 0.044 0.000 0.822 178 P CB 0.121 31.838 31.700 0.029 0.000 0.784 179 E N -0.011 120.205 120.200 0.026 0.000 2.007 179 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 179 E C 1.857 178.451 176.600 -0.009 0.000 0.999 179 E CA 1.100 57.506 56.400 0.009 0.000 0.811 179 E CB -0.271 29.438 29.700 0.014 0.000 0.762 179 E HN 0.068 nan 8.360 nan 0.000 0.450 180 E N 0.695 120.905 120.200 0.017 0.000 2.136 180 E HA -0.282 4.068 4.350 -0.000 0.000 0.208 180 E C 1.968 178.443 176.600 -0.208 0.000 1.035 180 E CA 1.616 57.997 56.400 -0.032 0.000 0.838 180 E CB -0.410 29.387 29.700 0.161 0.000 0.748 180 E HN 0.479 nan 8.360 nan 0.000 0.459 181 E N 0.005 120.112 120.200 -0.156 0.000 2.072 181 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 181 E C 2.057 178.579 176.600 -0.129 0.000 0.982 181 E CA 0.715 56.993 56.400 -0.202 0.000 0.803 181 E CB -0.058 29.609 29.700 -0.055 0.000 0.755 181 E HN 0.249 nan 8.360 nan 0.000 0.453 182 A N 1.455 124.232 122.820 -0.071 0.000 1.908 182 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 182 A C 2.328 179.870 177.584 -0.069 0.000 1.181 182 A CA 1.749 53.754 52.037 -0.054 0.000 0.627 182 A CB -0.604 18.377 19.000 -0.031 0.000 0.818 182 A HN 0.296 nan 8.150 nan 0.000 0.445 183 A N -1.172 121.599 122.820 -0.082 0.000 2.216 183 A HA 0.144 4.464 4.320 -0.000 0.000 0.214 183 A C 1.904 179.423 177.584 -0.108 0.000 1.160 183 A CA 1.177 53.166 52.037 -0.080 0.000 0.725 183 A CB -0.478 18.479 19.000 -0.072 0.000 0.784 183 A HN 0.530 nan 8.150 nan 0.000 0.472 184 I N -0.701 119.779 120.570 -0.150 0.000 2.685 184 I HA -0.102 4.068 4.170 -0.000 0.000 0.251 184 I C 2.457 178.505 176.117 -0.114 0.000 1.102 184 I CA 0.733 61.925 61.300 -0.179 0.000 1.442 184 I CB -0.137 37.667 38.000 -0.326 0.000 1.194 184 I HN 0.389 nan 8.210 nan 0.000 0.448 185 R N 1.452 121.897 120.500 -0.092 0.000 2.341 185 R HA -0.016 4.324 4.340 -0.000 0.000 0.213 185 R C -0.032 176.242 176.300 -0.045 0.000 1.082 185 R CA 0.103 56.168 56.100 -0.057 0.000 1.017 185 R CB -0.177 30.097 30.300 -0.043 0.000 0.860 185 R HN 0.170 nan 8.270 nan 0.000 0.473 186 R N 0.000 120.470 120.500 -0.050 0.000 2.786 186 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 186 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 186 R CB 0.000 30.283 30.300 -0.029 0.000 0.687 186 R HN 0.000 nan 8.270 nan 0.000 0.535