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 2jg8_1_C DATA FIRST_RESID 87 DATA SEQUENCE KQKFQSVFTV TRQTHQPPAP NSLIRFNAVL TNPQGDYDTS TGKFTCKVPG DATA SEQUENCE LYYFVYHASH TANLcVLLYR SGVKVVTFcG HTSKTNQVNS GGVLLRLQVG DATA SEQUENCE EEVWLAVNDY YDMVGIQGSD SVFSGFLLFP D 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 87 K HA 0.000 nan 4.320 nan 0.000 0.191 87 K C 0.000 176.706 176.600 0.177 0.000 0.988 87 K CA 0.000 56.326 56.287 0.066 0.000 0.838 87 K CB 0.000 32.507 32.500 0.012 0.000 1.064 88 Q N 3.133 123.018 119.800 0.140 0.000 2.096 88 Q HA -0.178 4.205 4.340 0.072 0.000 0.204 88 Q C 1.172 177.265 176.000 0.155 0.000 0.982 88 Q CA 2.010 57.889 55.803 0.126 0.000 0.850 88 Q CB 0.165 28.958 28.738 0.092 0.000 0.901 88 Q HN 0.565 nan 8.270 nan 0.000 0.422 89 K N -1.160 119.352 120.400 0.187 0.000 2.525 89 K HA -0.046 4.317 4.320 0.072 0.000 0.192 89 K C 0.702 177.332 176.600 0.051 0.000 1.029 89 K CA 0.487 56.843 56.287 0.116 0.000 1.029 89 K CB 0.062 32.608 32.500 0.076 0.000 0.814 89 K HN 0.180 nan 8.250 nan 0.000 0.503 90 F N 1.517 121.499 119.950 0.053 0.000 2.693 90 F HA 0.188 4.758 4.527 0.071 0.000 0.303 90 F C 0.802 176.637 175.800 0.057 0.000 1.097 90 F CA -0.385 57.648 58.000 0.054 0.000 1.330 90 F CB 0.463 39.488 39.000 0.041 0.000 1.067 90 F HN -0.022 nan 8.300 nan 0.000 0.565 91 Q N -0.342 119.568 119.800 0.183 0.000 2.486 91 Q HA 0.541 4.925 4.340 0.072 0.000 0.274 91 Q C -0.747 175.344 176.000 0.152 0.000 1.076 91 Q CA -0.645 55.238 55.803 0.133 0.000 0.872 91 Q CB 2.024 30.827 28.738 0.108 0.000 1.383 91 Q HN -0.054 nan 8.270 nan 0.000 0.478 92 S N -0.083 115.717 115.700 0.167 0.000 2.592 92 S HA 0.634 5.147 4.470 0.072 0.000 0.275 92 S C -1.890 172.890 174.600 0.300 0.000 1.169 92 S CA -0.498 57.882 58.200 0.300 0.000 0.958 92 S CB 1.140 64.657 63.200 0.528 0.000 1.095 92 S HN 0.354 nan 8.310 nan 0.000 0.471 93 V N 6.227 126.334 119.914 0.322 0.000 3.023 93 V HA 0.891 5.054 4.120 0.072 0.000 0.294 93 V C -1.981 174.302 176.094 0.316 0.000 1.324 93 V CA -0.632 61.810 62.300 0.238 0.000 0.979 93 V CB 1.924 33.813 31.823 0.109 0.000 1.093 93 V HN 1.039 nan 8.190 nan 0.000 0.434 94 F N 1.982 122.001 119.950 0.114 0.000 2.678 94 F HA 0.885 5.446 4.527 0.057 0.000 0.308 94 F C -0.958 174.820 175.800 -0.036 0.000 1.118 94 F CA -0.581 57.448 58.000 0.047 0.000 0.959 94 F CB 2.033 41.081 39.000 0.079 0.000 1.305 94 F HN 0.308 nan 8.300 nan 0.000 0.443 95 T N 2.787 117.401 114.554 0.100 0.000 2.949 95 T HA 0.612 5.005 4.350 0.072 0.000 0.300 95 T C -0.949 173.805 174.700 0.091 0.000 0.988 95 T CA -0.608 61.499 62.100 0.011 0.000 0.993 95 T CB 1.309 70.173 68.868 -0.006 0.000 0.984 95 T HN 0.948 nan 8.240 nan 0.000 0.442 96 V N 0.880 120.816 119.914 0.035 0.000 3.019 96 V HA 1.013 5.176 4.120 0.072 0.000 0.317 96 V C -0.104 176.063 176.094 0.122 0.000 1.094 96 V CA -0.716 61.587 62.300 0.005 0.000 1.000 96 V CB 1.980 33.628 31.823 -0.291 0.000 1.060 96 V HN 0.775 nan 8.190 nan 0.000 0.443 97 T N 1.028 115.748 114.554 0.277 0.000 2.883 97 T HA 0.553 4.946 4.350 0.072 0.000 0.296 97 T C -0.919 174.040 174.700 0.432 0.000 1.117 97 T CA -0.803 61.546 62.100 0.416 0.000 1.006 97 T CB 2.039 71.051 68.868 0.241 0.000 1.191 97 T HN 1.006 nan 8.240 nan 0.000 0.508 98 R N 2.579 123.277 120.500 0.329 0.000 2.233 98 R HA 0.366 4.749 4.340 0.072 0.000 0.334 98 R C -0.474 175.873 176.300 0.077 0.000 1.037 98 R CA -0.325 55.811 56.100 0.060 0.000 0.920 98 R CB 0.514 30.673 30.300 -0.234 0.000 1.137 98 R HN 0.576 nan 8.270 nan 0.000 0.492 99 Q N 3.373 123.222 119.800 0.082 0.000 2.563 99 Q HA 0.210 4.593 4.340 0.072 0.000 0.232 99 Q C -1.362 174.676 176.000 0.064 0.000 1.106 99 Q CA -0.119 55.731 55.803 0.078 0.000 0.913 99 Q CB 1.254 30.042 28.738 0.083 0.000 1.175 99 Q HN 0.591 nan 8.270 nan 0.000 0.540 100 T N 0.286 114.880 114.554 0.067 0.000 2.893 100 T HA 0.088 4.481 4.350 0.072 0.000 0.337 100 T C -0.628 174.142 174.700 0.117 0.000 1.587 100 T CA -0.482 61.663 62.100 0.076 0.000 1.066 100 T CB 1.138 70.032 68.868 0.043 0.000 1.414 100 T HN 0.659 nan 8.240 nan 0.000 0.488 101 H N 1.821 120.902 119.070 0.018 0.000 2.525 101 H HA 0.428 5.026 4.556 0.070 0.000 0.275 101 H C 0.725 176.066 175.328 0.023 0.000 0.984 101 H CA 0.952 57.013 56.048 0.020 0.000 1.264 101 H CB 0.448 30.221 29.762 0.019 0.000 1.432 101 H HN 0.499 nan 8.280 nan 0.000 0.549 102 Q N 2.713 122.507 119.800 -0.011 0.000 2.286 102 Q HA 0.217 4.600 4.340 0.072 0.000 0.257 102 Q C -2.208 173.774 176.000 -0.030 0.000 0.941 102 Q CA -2.147 53.626 55.803 -0.050 0.000 0.912 102 Q CB 1.279 30.017 28.738 0.000 0.000 1.192 102 Q HN 0.362 nan 8.270 nan 0.000 0.410 103 P HA 0.262 nan 4.420 nan 0.000 0.277 103 P C -2.567 174.779 177.300 0.076 0.000 1.271 103 P CA -1.581 61.544 63.100 0.043 0.000 0.795 103 P CB -0.276 31.478 31.700 0.089 0.000 1.101 104 P HA 0.174 nan 4.420 nan 0.000 0.272 104 P C -0.387 176.911 177.300 -0.002 0.000 1.230 104 P CA -0.152 62.965 63.100 0.029 0.000 0.788 104 P CB 0.023 31.735 31.700 0.019 0.000 0.949 105 A N 2.819 125.574 122.820 -0.108 0.000 2.425 105 A HA 0.406 4.769 4.320 0.072 0.000 0.242 105 A C -2.126 175.259 177.584 -0.332 0.000 1.077 105 A CA -1.095 50.793 52.037 -0.249 0.000 0.781 105 A CB -1.389 17.508 19.000 -0.172 0.000 1.020 105 A HN 0.408 nan 8.150 nan 0.000 0.494 106 P HA 0.053 nan 4.420 nan 0.000 0.267 106 P C -0.345 176.859 177.300 -0.159 0.000 1.200 106 P CA 0.092 62.960 63.100 -0.386 0.000 0.772 106 P CB 0.180 31.641 31.700 -0.398 0.000 0.855 107 N N -0.886 117.776 118.700 -0.063 0.000 2.725 107 N HA -0.143 4.641 4.740 0.072 0.000 0.251 107 N C -0.459 175.023 175.510 -0.047 0.000 1.031 107 N CA 1.255 54.283 53.050 -0.036 0.000 0.720 107 N CB -1.409 37.049 38.487 -0.047 0.000 0.930 107 N HN 0.616 nan 8.380 nan 0.000 0.543 108 S N -1.396 114.281 115.700 -0.037 0.000 2.627 108 S HA 0.636 5.149 4.470 0.072 0.000 0.283 108 S C -0.041 174.548 174.600 -0.018 0.000 1.127 108 S CA -1.117 57.050 58.200 -0.054 0.000 0.863 108 S CB 2.755 65.907 63.200 -0.080 0.000 1.121 108 S HN 0.298 nan 8.310 nan 0.000 0.479 109 L N 1.799 122.992 121.223 -0.049 0.000 2.490 109 L HA 0.423 4.806 4.340 0.072 0.000 0.274 109 L C -0.813 176.065 176.870 0.014 0.000 1.201 109 L CA -0.390 54.448 54.840 -0.004 0.000 0.869 109 L CB 0.017 41.966 42.059 -0.183 0.000 1.123 109 L HN 0.662 nan 8.230 nan 0.000 0.484 110 I N 5.846 126.465 120.570 0.082 0.000 2.301 110 I HA 0.270 4.483 4.170 0.072 0.000 0.292 110 I C 0.284 176.447 176.117 0.077 0.000 1.046 110 I CA -0.220 61.087 61.300 0.012 0.000 1.282 110 I CB 0.804 38.792 38.000 -0.021 0.000 1.409 110 I HN 0.618 nan 8.210 nan 0.000 0.484 111 R N 6.083 126.580 120.500 -0.006 0.000 2.265 111 R HA 0.385 4.768 4.340 0.072 0.000 0.314 111 R C -1.314 174.996 176.300 0.016 0.000 1.053 111 R CA -0.404 55.767 56.100 0.119 0.000 0.931 111 R CB 0.559 30.898 30.300 0.066 0.000 1.024 111 R HN 0.313 nan 8.270 nan 0.000 0.457 112 F N 4.829 124.955 119.950 0.294 0.000 2.391 112 F HA 0.178 4.739 4.527 0.057 0.000 0.359 112 F C 1.228 177.153 175.800 0.208 0.000 1.122 112 F CA -0.738 57.382 58.000 0.199 0.000 1.120 112 F CB 1.200 40.268 39.000 0.113 0.000 1.142 112 F HN 0.609 nan 8.300 nan 0.000 0.483 113 N N 1.657 120.499 118.700 0.237 0.000 2.392 113 N HA 0.134 4.917 4.740 0.072 0.000 0.177 113 N C 0.096 175.707 175.510 0.168 0.000 1.066 113 N CA 0.231 53.391 53.050 0.182 0.000 0.895 113 N CB 0.290 38.841 38.487 0.106 0.000 0.988 113 N HN 0.415 nan 8.380 nan 0.000 0.457 114 A N 0.675 123.600 122.820 0.175 0.000 2.350 114 A HA 0.655 5.018 4.320 0.072 0.000 0.324 114 A C -0.752 176.917 177.584 0.141 0.000 1.118 114 A CA -0.627 51.494 52.037 0.141 0.000 0.783 114 A CB 1.854 20.928 19.000 0.123 0.000 1.236 114 A HN -0.024 nan 8.150 nan 0.000 0.457 115 V N 3.696 123.680 119.914 0.117 0.000 2.435 115 V HA 0.249 4.412 4.120 0.072 0.000 0.290 115 V C 0.883 177.033 176.094 0.094 0.000 1.030 115 V CA -0.218 62.147 62.300 0.109 0.000 0.881 115 V CB 1.332 33.223 31.823 0.113 0.000 0.983 115 V HN 0.938 nan 8.190 nan 0.000 0.445 116 L N 2.558 123.835 121.223 0.090 0.000 2.221 116 L HA 0.236 4.619 4.340 0.072 0.000 0.202 116 L C 0.972 177.883 176.870 0.070 0.000 1.074 116 L CA 1.059 55.942 54.840 0.072 0.000 0.795 116 L CB 0.413 42.510 42.059 0.063 0.000 0.960 116 L HN 0.743 nan 8.230 nan 0.000 0.458 117 T N -1.245 113.362 114.554 0.088 0.000 3.012 117 T HA 0.353 4.746 4.350 0.072 0.000 0.330 117 T C -1.395 173.395 174.700 0.151 0.000 1.321 117 T CA -0.484 61.673 62.100 0.095 0.000 1.067 117 T CB 1.287 70.195 68.868 0.066 0.000 1.235 117 T HN 0.081 nan 8.240 nan 0.000 0.479 118 N N 3.733 122.524 118.700 0.152 0.000 2.861 118 N HA 0.272 5.055 4.740 0.072 0.000 0.203 118 N C -2.109 173.491 175.510 0.150 0.000 1.339 118 N CA -0.866 52.303 53.050 0.198 0.000 1.208 118 N CB 0.938 39.539 38.487 0.190 0.000 1.579 118 N HN 0.369 nan 8.380 nan 0.000 0.583 119 P HA -0.086 nan 4.420 nan 0.000 0.218 119 P C 0.574 177.931 177.300 0.096 0.000 1.149 119 P CA 1.226 64.386 63.100 0.100 0.000 0.817 119 P CB 0.490 32.244 31.700 0.090 0.000 0.785 120 Q N -1.168 118.703 119.800 0.118 0.000 2.392 120 Q HA 0.313 4.697 4.340 0.072 0.000 0.203 120 Q C 1.416 177.455 176.000 0.065 0.000 0.917 120 Q CA 0.779 56.638 55.803 0.093 0.000 0.939 120 Q CB -0.556 28.250 28.738 0.114 0.000 1.063 120 Q HN 0.270 nan 8.270 nan 0.000 0.516 121 G N 0.699 109.546 108.800 0.079 0.000 2.153 121 G HA2 -0.309 3.695 3.960 0.072 0.000 0.252 121 G HA3 -0.309 3.695 3.960 0.072 0.000 0.252 121 G C 0.340 175.234 174.900 -0.010 0.000 0.994 121 G CA 0.498 45.624 45.100 0.042 0.000 0.698 121 G HN 0.307 nan 8.290 nan 0.000 0.521 122 D N -1.343 119.067 120.400 0.015 0.000 2.178 122 D HA 0.010 4.694 4.640 0.072 0.000 0.202 122 D C 0.982 177.149 176.300 -0.223 0.000 0.974 122 D CA 0.724 54.642 54.000 -0.136 0.000 0.841 122 D CB 0.045 40.857 40.800 0.020 0.000 0.953 122 D HN 0.601 nan 8.370 nan 0.000 0.478 123 Y N 1.217 121.363 120.300 -0.256 0.000 2.313 123 Y HA 0.203 4.794 4.550 0.068 0.000 0.332 123 Y C -0.293 175.512 175.900 -0.160 0.000 1.071 123 Y CA -0.665 57.224 58.100 -0.352 0.000 1.169 123 Y CB 0.870 38.882 38.460 -0.748 0.000 1.192 123 Y HN -0.300 nan 8.280 nan 0.000 0.487 124 D N 4.049 124.138 120.400 -0.518 0.000 2.392 124 D HA 0.072 4.755 4.640 0.072 0.000 0.228 124 D C 0.862 177.035 176.300 -0.211 0.000 1.074 124 D CA -0.069 53.776 54.000 -0.259 0.000 0.838 124 D CB 1.444 42.092 40.800 -0.253 0.000 1.067 124 D HN 0.810 nan 8.370 nan 0.000 0.511 125 T N -0.142 114.463 114.554 0.086 0.000 3.007 125 T HA -0.148 4.245 4.350 0.072 0.000 0.270 125 T C 1.669 176.419 174.700 0.084 0.000 1.107 125 T CA 1.286 63.512 62.100 0.210 0.000 1.118 125 T CB -0.044 68.959 68.868 0.226 0.000 0.889 125 T HN 0.256 nan 8.240 nan 0.000 0.506 126 S N 1.499 117.200 115.700 0.002 0.000 2.458 126 S HA -0.041 4.473 4.470 0.072 0.000 0.223 126 S C 2.133 176.695 174.600 -0.063 0.000 1.019 126 S CA 0.833 59.020 58.200 -0.021 0.000 0.937 126 S CB -0.730 62.453 63.200 -0.029 0.000 0.788 126 S HN 0.746 nan 8.310 nan 0.000 0.511 127 T N -3.473 111.013 114.554 -0.115 0.000 3.015 127 T HA 0.501 4.894 4.350 0.072 0.000 0.250 127 T C 1.650 176.245 174.700 -0.175 0.000 1.057 127 T CA 0.760 62.764 62.100 -0.161 0.000 1.066 127 T CB -0.154 68.592 68.868 -0.202 0.000 0.959 127 T HN 1.237 nan 8.240 nan 0.000 0.488 128 G N 1.547 110.243 108.800 -0.174 0.000 2.141 128 G HA2 -0.200 3.803 3.960 0.072 0.000 0.242 128 G HA3 -0.200 3.803 3.960 0.072 0.000 0.242 128 G C -0.167 174.593 174.900 -0.234 0.000 0.982 128 G CA 0.110 45.166 45.100 -0.074 0.000 0.662 128 G HN 0.682 nan 8.290 nan 0.000 0.527 129 K N -0.403 119.727 120.400 -0.450 0.000 2.270 129 K HA 0.585 4.949 4.320 0.072 0.000 0.255 129 K C -0.692 175.672 176.600 -0.394 0.000 0.936 129 K CA -1.002 55.134 56.287 -0.253 0.000 0.809 129 K CB 1.974 34.367 32.500 -0.178 0.000 1.131 129 K HN 0.140 nan 8.250 nan 0.000 0.427 130 F N 1.629 121.449 119.950 -0.216 0.000 2.396 130 F HA 0.228 4.793 4.527 0.065 0.000 0.343 130 F C -0.456 175.305 175.800 -0.064 0.000 1.104 130 F CA 0.244 58.149 58.000 -0.158 0.000 1.161 130 F CB 1.081 40.097 39.000 0.027 0.000 1.146 130 F HN 0.295 nan 8.300 nan 0.000 0.522 131 T N 6.232 120.262 114.554 -0.872 0.000 2.812 131 T HA 0.174 4.567 4.350 0.072 0.000 0.282 131 T C -1.054 173.072 174.700 -0.957 0.000 0.990 131 T CA -0.504 61.210 62.100 -0.643 0.000 0.960 131 T CB 0.893 69.565 68.868 -0.327 0.000 0.948 131 T HN 0.854 nan 8.240 nan 0.000 0.438 132 C N 4.895 123.897 119.300 -0.496 0.000 2.657 132 C HA 0.245 4.749 4.460 0.072 0.000 0.404 132 C C 1.573 176.493 174.990 -0.117 0.000 1.369 132 C CA 0.070 58.956 59.018 -0.219 0.000 1.665 132 C CB -1.264 26.534 27.740 0.096 0.000 2.453 132 C HN 0.960 nan 8.230 nan 0.000 0.599 133 K N 3.312 123.672 120.400 -0.067 0.000 2.190 133 K HA 0.136 4.500 4.320 0.072 0.000 0.202 133 K C 0.115 176.741 176.600 0.044 0.000 1.045 133 K CA 0.784 57.057 56.287 -0.024 0.000 0.976 133 K CB 0.210 32.685 32.500 -0.042 0.000 0.849 133 K HN 0.559 nan 8.250 nan 0.000 0.468 134 V N 5.151 125.155 119.914 0.151 0.000 2.333 134 V HA 0.189 4.353 4.120 0.072 0.000 0.274 134 V C -2.328 173.938 176.094 0.285 0.000 1.028 134 V CA -2.082 60.314 62.300 0.160 0.000 0.851 134 V CB 0.994 32.901 31.823 0.140 0.000 1.000 134 V HN 0.134 nan 8.190 nan 0.000 0.456 135 P HA 0.503 nan 4.420 nan 0.000 0.272 135 P C 0.267 177.710 177.300 0.239 0.000 1.223 135 P CA 0.622 63.866 63.100 0.239 0.000 0.784 135 P CB 1.522 33.312 31.700 0.150 0.000 0.923 136 G N 0.753 109.720 108.800 0.278 0.000 2.320 136 G HA2 0.138 4.142 3.960 0.072 0.000 0.274 136 G HA3 0.138 4.142 3.960 0.072 0.000 0.274 136 G C -2.047 172.979 174.900 0.210 0.000 1.324 136 G CA -0.761 44.452 45.100 0.189 0.000 0.957 136 G HN 0.650 nan 8.290 nan 0.000 0.481 137 L N 0.540 121.811 121.223 0.080 0.000 2.276 137 L HA 0.806 5.190 4.340 0.072 0.000 0.286 137 L C -1.013 175.726 176.870 -0.218 0.000 1.061 137 L CA -0.634 54.241 54.840 0.058 0.000 0.807 137 L CB 0.530 42.679 42.059 0.151 0.000 1.177 137 L HN 0.537 nan 8.230 nan 0.000 0.429 138 Y N 3.915 124.134 120.300 -0.135 0.000 2.509 138 Y HA 0.418 5.009 4.550 0.069 0.000 0.341 138 Y C -0.948 174.673 175.900 -0.465 0.000 1.038 138 Y CA -0.263 57.597 58.100 -0.399 0.000 1.089 138 Y CB 1.626 39.722 38.460 -0.607 0.000 1.241 138 Y HN 0.474 nan 8.280 nan 0.000 0.468 139 Y N 2.904 122.733 120.300 -0.786 0.000 2.352 139 Y HA 0.597 5.191 4.550 0.074 0.000 0.339 139 Y C -1.863 173.400 175.900 -1.062 0.000 0.992 139 Y CA -2.088 55.536 58.100 -0.794 0.000 1.100 139 Y CB 0.518 38.431 38.460 -0.913 0.000 1.192 139 Y HN 0.448 nan 8.280 nan 0.000 0.458 140 F N 5.391 124.896 119.950 -0.741 0.000 2.520 140 F HA 0.710 5.277 4.527 0.067 0.000 0.322 140 F C -0.636 174.727 175.800 -0.729 0.000 1.103 140 F CA -1.093 56.544 58.000 -0.606 0.000 0.926 140 F CB 1.967 40.880 39.000 -0.146 0.000 1.154 140 F HN 0.334 nan 8.300 nan 0.000 0.453 141 V N 4.252 123.972 119.914 -0.324 0.000 3.048 141 V HA 0.649 4.813 4.120 0.072 0.000 0.303 141 V C -1.909 174.216 176.094 0.052 0.000 1.214 141 V CA -0.665 61.461 62.300 -0.290 0.000 0.984 141 V CB 2.285 33.809 31.823 -0.498 0.000 1.054 141 V HN 0.691 nan 8.190 nan 0.000 0.430 142 Y N 3.262 123.479 120.300 -0.140 0.000 2.609 142 Y HA 0.818 5.409 4.550 0.069 0.000 0.342 142 Y C -1.018 174.679 175.900 -0.339 0.000 1.058 142 Y CA -0.953 57.110 58.100 -0.061 0.000 1.055 142 Y CB 1.971 40.415 38.460 -0.026 0.000 1.292 142 Y HN 0.662 nan 8.280 nan 0.000 0.476 143 H N 1.722 120.919 119.070 0.212 0.000 3.108 143 H HA 0.713 5.310 4.556 0.070 0.000 0.329 143 H C -1.410 174.101 175.328 0.305 0.000 0.978 143 H CA -0.630 55.502 56.048 0.139 0.000 1.413 143 H CB 1.735 31.537 29.762 0.066 0.000 1.670 143 H HN 1.009 nan 8.280 nan 0.000 0.512 144 A N 2.955 126.040 122.820 0.441 0.000 2.330 144 A HA 0.532 4.895 4.320 0.072 0.000 0.313 144 A C -0.126 177.668 177.584 0.351 0.000 1.124 144 A CA -0.638 51.635 52.037 0.394 0.000 0.774 144 A CB 1.103 20.330 19.000 0.378 0.000 1.198 144 A HN 0.527 nan 8.150 nan 0.000 0.465 145 S N 2.623 118.486 115.700 0.273 0.000 2.562 145 S HA 0.646 5.160 4.470 0.072 0.000 0.275 145 S C -0.305 174.444 174.600 0.248 0.000 1.281 145 S CA -0.391 57.938 58.200 0.214 0.000 1.045 145 S CB 0.297 63.574 63.200 0.129 0.000 0.962 145 S HN 0.891 nan 8.310 nan 0.000 0.503 146 H N -0.623 118.477 119.070 0.051 0.000 3.064 146 H HA 0.414 5.013 4.556 0.071 0.000 0.352 146 H C -0.705 174.621 175.328 -0.004 0.000 1.260 146 H CA -0.772 55.284 56.048 0.013 0.000 1.160 146 H CB 0.788 30.556 29.762 0.009 0.000 1.879 146 H HN 0.565 nan 8.280 nan 0.000 0.544 147 T N -0.993 113.550 114.554 -0.019 0.000 3.091 147 T HA 0.684 5.077 4.350 0.072 0.000 0.277 147 T C 0.430 175.103 174.700 -0.045 0.000 0.996 147 T CA 0.288 62.346 62.100 -0.070 0.000 0.897 147 T CB 0.047 68.888 68.868 -0.044 0.000 1.109 147 T HN 0.868 nan 8.240 nan 0.000 0.534 148 A N 1.185 124.004 122.820 -0.002 0.000 2.524 148 A HA 0.747 5.110 4.320 0.072 0.000 0.289 148 A C -1.166 176.405 177.584 -0.023 0.000 1.248 148 A CA -1.051 50.947 52.037 -0.064 0.000 0.712 148 A CB 0.495 19.404 19.000 -0.153 0.000 1.312 148 A HN 0.160 nan 8.150 nan 0.000 0.441 149 N N -0.095 118.458 118.700 -0.245 0.000 2.412 149 N HA 0.374 5.158 4.740 0.072 0.000 0.254 149 N C -0.933 174.425 175.510 -0.253 0.000 1.232 149 N CA 0.411 53.213 53.050 -0.413 0.000 0.880 149 N CB 0.616 38.406 38.487 -1.161 0.000 1.076 149 N HN 0.609 nan 8.380 nan 0.000 0.458 150 L N 2.811 123.906 121.223 -0.213 0.000 2.470 150 L HA 0.458 4.842 4.340 0.072 0.000 0.268 150 L C -1.535 175.325 176.870 -0.018 0.000 0.964 150 L CA -0.494 54.242 54.840 -0.174 0.000 0.839 150 L CB 1.300 43.076 42.059 -0.471 0.000 1.276 150 L HN 0.532 nan 8.230 nan 0.000 0.403 151 c N 4.327 122.996 118.600 0.115 0.000 2.345 151 c HA 0.802 5.415 4.570 0.072 0.000 0.323 151 c C -0.156 173.973 174.090 0.065 0.000 1.276 151 c CA -0.896 55.509 56.329 0.126 0.000 1.543 151 c CB 1.275 43.881 42.510 0.159 0.000 2.211 151 c HN 0.586 nan 8.230 nan 0.000 0.493 152 V N 4.962 124.909 119.914 0.056 0.000 2.435 152 V HA 0.517 4.680 4.120 0.072 0.000 0.290 152 V C -0.510 175.562 176.094 -0.035 0.000 1.030 152 V CA -0.399 61.864 62.300 -0.061 0.000 0.881 152 V CB 1.393 33.022 31.823 -0.324 0.000 0.983 152 V HN 0.596 nan 8.190 nan 0.000 0.445 153 L N 5.391 126.579 121.223 -0.058 0.000 2.322 153 L HA 0.584 4.967 4.340 0.072 0.000 0.281 153 L C -0.422 176.364 176.870 -0.139 0.000 1.014 153 L CA -0.127 54.658 54.840 -0.091 0.000 0.815 153 L CB 1.553 43.609 42.059 -0.006 0.000 1.247 153 L HN 0.569 nan 8.230 nan 0.000 0.421 154 L N 3.320 124.405 121.223 -0.231 0.000 2.282 154 L HA 0.542 4.925 4.340 0.072 0.000 0.288 154 L C -1.350 175.223 176.870 -0.496 0.000 1.033 154 L CA -0.235 54.435 54.840 -0.283 0.000 0.807 154 L CB 0.759 42.714 42.059 -0.172 0.000 1.209 154 L HN 0.441 nan 8.230 nan 0.000 0.423 155 Y N 4.486 124.381 120.300 -0.675 0.000 2.377 155 Y HA 0.533 5.126 4.550 0.071 0.000 0.339 155 Y C -0.188 175.154 175.900 -0.931 0.000 1.011 155 Y CA -0.549 56.987 58.100 -0.939 0.000 1.093 155 Y CB 1.621 39.079 38.460 -1.669 0.000 1.201 155 Y HN 0.489 nan 8.280 nan 0.000 0.455 156 R N 1.713 121.919 120.500 -0.491 0.000 2.451 156 R HA 0.327 4.711 4.340 0.072 0.000 0.307 156 R C -0.605 175.591 176.300 -0.173 0.000 0.965 156 R CA -0.199 55.713 56.100 -0.314 0.000 0.865 156 R CB 0.903 31.090 30.300 -0.188 0.000 1.174 156 R HN 0.883 nan 8.270 nan 0.000 0.455 157 S N 2.767 118.434 115.700 -0.055 0.000 3.559 157 S HA -0.219 4.294 4.470 0.072 0.000 0.369 157 S C 0.962 175.645 174.600 0.138 0.000 0.987 157 S CA 1.223 59.492 58.200 0.115 0.000 1.187 157 S CB -1.344 61.904 63.200 0.080 0.000 0.914 157 S HN 1.220 nan 8.310 nan 0.000 0.480 158 G N -2.189 106.726 108.800 0.191 0.000 2.217 158 G HA2 -0.260 3.743 3.960 0.072 0.000 0.246 158 G HA3 -0.260 3.743 3.960 0.072 0.000 0.246 158 G C 0.079 175.132 174.900 0.254 0.000 0.990 158 G CA -0.083 45.191 45.100 0.289 0.000 0.627 158 G HN 1.214 nan 8.290 nan 0.000 0.522 159 V N 1.568 121.544 119.914 0.103 0.000 2.435 159 V HA 0.486 4.650 4.120 0.072 0.000 0.290 159 V C 0.725 176.655 176.094 -0.273 0.000 1.030 159 V CA -0.758 61.542 62.300 -0.001 0.000 0.881 159 V CB 1.780 33.572 31.823 -0.052 0.000 0.983 159 V HN 0.368 nan 8.190 nan 0.000 0.445 160 K N 3.414 123.492 120.400 -0.538 0.000 2.378 160 K HA 0.253 4.617 4.320 0.072 0.000 0.288 160 K C 0.384 176.678 176.600 -0.510 0.000 1.057 160 K CA -0.196 55.495 56.287 -0.995 0.000 0.971 160 K CB 1.079 33.030 32.500 -0.914 0.000 0.975 160 K HN 0.526 nan 8.250 nan 0.000 0.475 161 V N 4.331 123.966 119.914 -0.465 0.000 2.374 161 V HA -0.034 4.129 4.120 0.072 0.000 0.241 161 V C 0.416 176.365 176.094 -0.242 0.000 1.034 161 V CA 0.828 62.965 62.300 -0.271 0.000 1.037 161 V CB 0.493 32.195 31.823 -0.202 0.000 0.682 161 V HN 0.730 nan 8.190 nan 0.000 0.463 162 V N -2.551 117.205 119.914 -0.264 0.000 2.925 162 V HA 0.769 4.932 4.120 0.072 0.000 0.311 162 V C -0.832 175.033 176.094 -0.381 0.000 1.104 162 V CA -0.369 61.745 62.300 -0.310 0.000 0.954 162 V CB 1.603 33.325 31.823 -0.169 0.000 1.022 162 V HN 0.181 nan 8.190 nan 0.000 0.427 163 T N 3.388 117.601 114.554 -0.568 0.000 2.861 163 T HA 0.826 5.219 4.350 0.072 0.000 0.287 163 T C -1.125 173.155 174.700 -0.700 0.000 1.003 163 T CA -0.070 61.775 62.100 -0.425 0.000 0.977 163 T CB 1.294 70.011 68.868 -0.253 0.000 0.996 163 T HN 0.565 nan 8.240 nan 0.000 0.448 164 F N 0.839 120.823 119.950 0.056 0.000 2.561 164 F HA 0.578 5.148 4.527 0.072 0.000 0.313 164 F C -0.169 175.682 175.800 0.086 0.000 1.126 164 F CA -0.920 57.125 58.000 0.075 0.000 0.918 164 F CB 1.539 40.604 39.000 0.108 0.000 1.199 164 F HN 0.502 nan 8.300 nan 0.000 0.444 165 c N 1.549 120.288 118.600 0.232 0.000 2.507 165 c HA 0.935 5.548 4.570 0.072 0.000 0.319 165 c C 0.338 174.521 174.090 0.155 0.000 1.208 165 c CA -0.956 55.486 56.329 0.189 0.000 1.619 165 c CB 1.329 43.969 42.510 0.216 0.000 2.230 165 c HN 1.041 nan 8.230 nan 0.000 0.492 166 G N 0.628 109.520 108.800 0.154 0.000 2.643 166 G HA2 0.630 4.633 3.960 0.072 0.000 0.305 166 G HA3 0.630 4.633 3.960 0.072 0.000 0.305 166 G C -1.407 173.720 174.900 0.379 0.000 1.387 166 G CA -0.187 45.046 45.100 0.221 0.000 0.982 166 G HN 0.883 nan 8.290 nan 0.000 0.501 167 H N 0.644 119.768 119.070 0.089 0.000 2.466 167 H HA 0.690 5.289 4.556 0.072 0.000 0.338 167 H C -0.489 174.860 175.328 0.035 0.000 1.091 167 H CA -0.525 55.525 56.048 0.003 0.000 1.207 167 H CB 2.545 32.275 29.762 -0.053 0.000 1.466 167 H HN 0.542 nan 8.280 nan 0.000 0.493 168 T N 1.159 115.770 114.554 0.095 0.000 2.769 168 T HA 0.304 4.697 4.350 0.072 0.000 0.306 168 T C -1.450 173.230 174.700 -0.032 0.000 1.400 168 T CA -0.775 61.339 62.100 0.023 0.000 1.007 168 T CB 1.645 70.496 68.868 -0.027 0.000 1.392 168 T HN 0.529 nan 8.240 nan 0.000 0.500 169 S N 1.770 117.448 115.700 -0.036 0.000 2.779 169 S HA 0.471 4.984 4.470 0.072 0.000 0.293 169 S C 0.230 174.807 174.600 -0.038 0.000 1.150 169 S CA -0.156 58.017 58.200 -0.045 0.000 1.057 169 S CB 0.556 63.733 63.200 -0.038 0.000 1.021 169 S HN 0.964 nan 8.310 nan 0.000 0.485 170 K N 0.656 121.031 120.400 -0.041 0.000 3.580 170 K HA -0.206 4.157 4.320 0.072 0.000 0.288 170 K C 0.438 177.017 176.600 -0.035 0.000 1.160 170 K CA 2.132 58.399 56.287 -0.034 0.000 1.053 170 K CB -2.443 30.044 32.500 -0.023 0.000 1.362 170 K HN 0.901 nan 8.250 nan 0.000 0.436 171 T N -1.129 113.399 114.554 -0.043 0.000 2.934 171 T HA 0.405 4.798 4.350 0.072 0.000 0.283 171 T C -0.134 174.513 174.700 -0.088 0.000 1.005 171 T CA -0.849 61.221 62.100 -0.049 0.000 1.041 171 T CB 1.828 70.672 68.868 -0.039 0.000 1.042 171 T HN 0.234 nan 8.240 nan 0.000 0.505 172 N N 0.779 119.427 118.700 -0.087 0.000 2.438 172 N HA 0.363 5.147 4.740 0.072 0.000 0.282 172 N C -0.667 174.747 175.510 -0.160 0.000 1.037 172 N CA -0.502 52.470 53.050 -0.129 0.000 0.942 172 N CB 0.768 39.215 38.487 -0.065 0.000 1.136 172 N HN 0.632 nan 8.380 nan 0.000 0.481 173 Q N 0.955 120.572 119.800 -0.305 0.000 2.544 173 Q HA 0.521 4.905 4.340 0.072 0.000 0.291 173 Q C -1.356 174.555 176.000 -0.148 0.000 1.068 173 Q CA -1.129 54.542 55.803 -0.219 0.000 0.785 173 Q CB 2.323 30.942 28.738 -0.198 0.000 1.481 173 Q HN 0.265 nan 8.270 nan 0.000 0.430 174 V N 2.118 122.060 119.914 0.047 0.000 2.370 174 V HA 0.253 4.416 4.120 0.072 0.000 0.283 174 V C -0.384 175.869 176.094 0.265 0.000 1.023 174 V CA -0.785 61.624 62.300 0.182 0.000 0.857 174 V CB 1.351 33.266 31.823 0.152 0.000 0.985 174 V HN 0.605 nan 8.190 nan 0.000 0.443 175 N N 3.403 122.323 118.700 0.366 0.000 2.434 175 N HA 0.302 5.085 4.740 0.072 0.000 0.272 175 N C -0.670 174.902 175.510 0.105 0.000 1.040 175 N CA 0.271 53.475 53.050 0.256 0.000 0.956 175 N CB 1.763 40.373 38.487 0.205 0.000 1.108 175 N HN 0.652 nan 8.380 nan 0.000 0.481 176 S N 1.644 117.235 115.700 -0.181 0.000 2.568 176 S HA 0.929 5.442 4.470 0.072 0.000 0.293 176 S C -0.564 173.400 174.600 -1.060 0.000 1.089 176 S CA -0.407 57.356 58.200 -0.728 0.000 0.945 176 S CB 1.109 64.009 63.200 -0.501 0.000 1.077 176 S HN 0.784 nan 8.310 nan 0.000 0.485 177 G N 0.230 108.090 108.800 -1.565 0.000 2.632 177 G HA2 0.674 4.677 3.960 0.072 0.000 0.292 177 G HA3 0.674 4.677 3.960 0.072 0.000 0.292 177 G C -0.642 173.864 174.900 -0.656 0.000 1.465 177 G CA -0.039 44.346 45.100 -1.191 0.000 0.824 177 G HN 1.213 nan 8.290 nan 0.000 0.509 178 G N -1.966 106.674 108.800 -0.266 0.000 2.519 178 G HA2 0.761 4.764 3.960 0.072 0.000 0.292 178 G HA3 0.761 4.764 3.960 0.072 0.000 0.292 178 G C -1.908 173.044 174.900 0.088 0.000 1.507 178 G CA 0.203 45.238 45.100 -0.108 0.000 0.806 178 G HN 1.897 nan 8.290 nan 0.000 0.523 179 V N 0.320 120.300 119.914 0.111 0.000 3.108 179 V HA 0.633 4.797 4.120 0.072 0.000 0.287 179 V C -1.485 174.757 176.094 0.246 0.000 1.436 179 V CA -0.828 61.589 62.300 0.196 0.000 1.001 179 V CB 1.881 33.803 31.823 0.164 0.000 1.141 179 V HN 0.861 nan 8.190 nan 0.000 0.443 180 L N 5.793 127.154 121.223 0.231 0.000 2.307 180 L HA 0.697 5.080 4.340 0.072 0.000 0.282 180 L C -0.839 176.140 176.870 0.182 0.000 1.051 180 L CA -0.424 54.535 54.840 0.198 0.000 0.804 180 L CB 1.458 43.596 42.059 0.130 0.000 1.197 180 L HN 0.479 nan 8.230 nan 0.000 0.431 181 L N 3.582 124.934 121.223 0.216 0.000 2.464 181 L HA 0.506 4.890 4.340 0.072 0.000 0.266 181 L C -0.369 176.648 176.870 0.245 0.000 0.965 181 L CA -0.576 54.397 54.840 0.220 0.000 0.833 181 L CB 2.352 44.564 42.059 0.254 0.000 1.296 181 L HN 0.537 nan 8.230 nan 0.000 0.405 182 R N 3.622 124.241 120.500 0.198 0.000 2.220 182 R HA 0.576 4.960 4.340 0.072 0.000 0.340 182 R C -1.315 175.114 176.300 0.214 0.000 1.076 182 R CA -0.321 55.906 56.100 0.211 0.000 0.920 182 R CB 0.372 30.768 30.300 0.161 0.000 1.062 182 R HN 0.577 nan 8.270 nan 0.000 0.469 183 L N 3.964 125.358 121.223 0.286 0.000 2.331 183 L HA 0.392 4.775 4.340 0.072 0.000 0.275 183 L C -0.195 176.804 176.870 0.215 0.000 1.022 183 L CA -1.083 53.901 54.840 0.240 0.000 0.812 183 L CB 2.076 44.286 42.059 0.252 0.000 1.257 183 L HN 0.548 nan 8.230 nan 0.000 0.435 184 Q N 0.663 120.556 119.800 0.155 0.000 2.205 184 Q HA 0.394 4.777 4.340 0.072 0.000 0.249 184 Q C -0.651 175.417 176.000 0.113 0.000 0.948 184 Q CA -0.736 55.142 55.803 0.125 0.000 0.895 184 Q CB 1.754 30.546 28.738 0.091 0.000 1.249 184 Q HN 0.291 nan 8.270 nan 0.000 0.458 185 V N 1.940 121.908 119.914 0.090 0.000 2.681 185 V HA 0.091 4.254 4.120 0.072 0.000 0.306 185 V C 1.439 177.555 176.094 0.036 0.000 1.077 185 V CA 2.129 64.463 62.300 0.057 0.000 1.224 185 V CB -0.165 31.679 31.823 0.036 0.000 0.879 185 V HN 1.055 nan 8.190 nan 0.000 0.494 186 G N 3.205 112.009 108.800 0.008 0.000 2.217 186 G HA2 -0.207 3.797 3.960 0.072 0.000 0.246 186 G HA3 -0.207 3.797 3.960 0.072 0.000 0.246 186 G C 0.099 175.013 174.900 0.022 0.000 0.990 186 G CA 0.154 45.252 45.100 -0.004 0.000 0.627 186 G HN 0.690 nan 8.290 nan 0.000 0.522 187 E N 1.283 121.518 120.200 0.059 0.000 2.384 187 E HA 0.332 4.725 4.350 0.072 0.000 0.266 187 E C 0.068 176.748 176.600 0.134 0.000 1.012 187 E CA 0.297 56.757 56.400 0.100 0.000 0.901 187 E CB 0.569 30.341 29.700 0.119 0.000 0.967 187 E HN 0.588 nan 8.360 nan 0.000 0.435 188 E N 1.413 121.726 120.200 0.188 0.000 2.179 188 E HA 0.394 4.788 4.350 0.072 0.000 0.275 188 E C -0.963 175.831 176.600 0.323 0.000 0.945 188 E CA -0.645 55.933 56.400 0.296 0.000 0.792 188 E CB 2.029 31.953 29.700 0.373 0.000 1.125 188 E HN 0.108 nan 8.360 nan 0.000 0.397 189 V N 3.136 123.277 119.914 0.378 0.000 2.656 189 V HA 0.609 4.772 4.120 0.072 0.000 0.307 189 V C -1.095 175.221 176.094 0.370 0.000 1.051 189 V CA -0.717 61.633 62.300 0.083 0.000 0.893 189 V CB 0.843 32.417 31.823 -0.416 0.000 0.999 189 V HN 0.808 nan 8.190 nan 0.000 0.426 190 W N 3.711 125.047 121.300 0.061 0.000 3.005 190 W HA 0.820 5.521 4.660 0.068 0.000 0.343 190 W C -2.480 174.036 176.519 -0.005 0.000 1.243 190 W CA -1.143 56.264 57.345 0.104 0.000 1.186 190 W CB 0.962 30.460 29.460 0.063 0.000 1.453 190 W HN 0.417 nan 8.180 nan 0.000 0.575 191 L N 2.495 123.818 121.223 0.168 0.000 2.334 191 L HA 0.960 5.344 4.340 0.072 0.000 0.273 191 L C 0.108 177.114 176.870 0.226 0.000 1.013 191 L CA -1.172 53.656 54.840 -0.019 0.000 0.816 191 L CB 1.450 43.316 42.059 -0.322 0.000 1.278 191 L HN 0.794 nan 8.230 nan 0.000 0.431 192 A N 1.534 124.453 122.820 0.165 0.000 2.566 192 A HA 0.873 5.237 4.320 0.072 0.000 0.292 192 A C -0.852 176.786 177.584 0.091 0.000 1.112 192 A CA -0.551 51.591 52.037 0.176 0.000 0.707 192 A CB 2.046 21.201 19.000 0.259 0.000 1.302 192 A HN 0.500 nan 8.150 nan 0.000 0.409 193 V N -0.773 119.189 119.914 0.080 0.000 3.103 193 V HA 0.792 4.956 4.120 0.072 0.000 0.318 193 V C 0.081 176.225 176.094 0.083 0.000 1.114 193 V CA -0.305 62.044 62.300 0.081 0.000 1.020 193 V CB 1.535 33.425 31.823 0.111 0.000 1.085 193 V HN 1.210 nan 8.190 nan 0.000 0.446 194 N N -0.143 118.607 118.700 0.083 0.000 2.636 194 N HA 0.286 5.070 4.740 0.072 0.000 0.268 194 N C 0.587 176.128 175.510 0.052 0.000 1.372 194 N CA 0.270 53.344 53.050 0.040 0.000 0.852 194 N CB -0.418 38.064 38.487 -0.008 0.000 1.335 194 N HN 0.576 nan 8.380 nan 0.000 0.386 195 D N -1.498 118.889 120.400 -0.022 0.000 2.323 195 D HA -0.012 4.672 4.640 0.072 0.000 0.209 195 D C -0.265 176.196 176.300 0.270 0.000 0.973 195 D CA 0.677 54.699 54.000 0.035 0.000 0.874 195 D CB 0.035 40.772 40.800 -0.105 0.000 0.930 195 D HN 0.421 nan 8.370 nan 0.000 0.521 196 Y N 0.949 121.326 120.300 0.128 0.000 2.518 196 Y HA 0.114 4.707 4.550 0.071 0.000 0.344 196 Y C 0.461 176.400 175.900 0.065 0.000 0.982 196 Y CA -0.965 57.159 58.100 0.039 0.000 1.234 196 Y CB 0.254 38.699 38.460 -0.025 0.000 1.114 196 Y HN -0.022 nan 8.280 nan 0.000 0.515 197 Y N -0.558 119.808 120.300 0.110 0.000 2.563 197 Y HA 0.245 4.838 4.550 0.070 0.000 0.250 197 Y C 0.056 175.962 175.900 0.010 0.000 1.126 197 Y CA -0.958 57.164 58.100 0.037 0.000 1.231 197 Y CB 0.211 38.682 38.460 0.019 0.000 1.288 197 Y HN 0.348 nan 8.280 nan 0.000 0.537 198 D N 2.445 122.636 120.400 -0.350 0.000 2.417 198 D HA 0.090 4.774 4.640 0.072 0.000 0.250 198 D C 0.006 176.278 176.300 -0.047 0.000 1.166 198 D CA 0.433 54.276 54.000 -0.262 0.000 0.881 198 D CB 0.805 41.453 40.800 -0.254 0.000 1.164 198 D HN 0.495 nan 8.370 nan 0.000 0.467 199 M N 4.314 123.908 119.600 -0.010 0.000 2.911 199 M HA 0.066 4.590 4.480 0.072 0.000 0.381 199 M C -0.277 176.040 176.300 0.028 0.000 1.287 199 M CA -0.475 54.848 55.300 0.039 0.000 0.858 199 M CB 1.270 33.877 32.600 0.012 0.000 1.385 199 M HN 0.187 nan 8.290 nan 0.000 0.504 200 V N -0.818 119.097 119.914 0.001 0.000 2.304 200 V HA 0.773 4.937 4.120 0.072 0.000 0.262 200 V C 0.402 176.516 176.094 0.033 0.000 1.061 200 V CA -0.454 61.831 62.300 -0.024 0.000 0.872 200 V CB 0.038 31.780 31.823 -0.134 0.000 1.077 200 V HN 0.394 nan 8.190 nan 0.000 0.480 201 G N 5.276 114.118 108.800 0.070 0.000 2.476 201 G HA2 0.547 4.551 3.960 0.072 0.000 0.269 201 G HA3 0.547 4.551 3.960 0.072 0.000 0.269 201 G C 0.144 175.091 174.900 0.078 0.000 1.195 201 G CA -0.684 44.457 45.100 0.067 0.000 0.843 201 G HN 1.211 nan 8.290 nan 0.000 0.545 202 I N -1.094 119.505 120.570 0.048 0.000 3.381 202 I HA 0.174 4.387 4.170 0.072 0.000 0.275 202 I C 0.346 176.492 176.117 0.048 0.000 1.252 202 I CA -0.687 60.642 61.300 0.048 0.000 1.292 202 I CB 0.323 38.336 38.000 0.021 0.000 1.396 202 I HN 0.368 nan 8.210 nan 0.000 0.637 203 Q N 1.639 121.459 119.800 0.033 0.000 2.269 203 Q HA 0.158 4.541 4.340 0.072 0.000 0.300 203 Q C 0.958 176.972 176.000 0.023 0.000 1.070 203 Q CA 1.132 56.949 55.803 0.022 0.000 0.957 203 Q CB 0.429 29.171 28.738 0.006 0.000 1.131 203 Q HN 1.092 nan 8.270 nan 0.000 0.377 204 G N 2.070 110.888 108.800 0.029 0.000 2.141 204 G HA2 -0.254 3.750 3.960 0.072 0.000 0.242 204 G HA3 -0.254 3.750 3.960 0.072 0.000 0.242 204 G C 0.050 174.970 174.900 0.033 0.000 0.982 204 G CA 0.165 45.281 45.100 0.027 0.000 0.662 204 G HN 0.539 nan 8.290 nan 0.000 0.527 205 S N 0.523 116.250 115.700 0.045 0.000 2.659 205 S HA 0.605 5.118 4.470 0.072 0.000 0.312 205 S C -0.636 174.012 174.600 0.081 0.000 1.114 205 S CA -0.627 57.605 58.200 0.054 0.000 1.063 205 S CB 1.040 64.265 63.200 0.041 0.000 0.996 205 S HN 0.285 nan 8.310 nan 0.000 0.478 206 D N 1.828 122.286 120.400 0.097 0.000 2.592 206 D HA 0.548 5.232 4.640 0.072 0.000 0.259 206 D C -0.712 175.695 176.300 0.179 0.000 1.144 206 D CA -0.508 53.569 54.000 0.127 0.000 1.080 206 D CB 1.814 42.686 40.800 0.120 0.000 1.225 206 D HN 0.409 nan 8.370 nan 0.000 0.619 207 S N 0.005 115.841 115.700 0.227 0.000 2.561 207 S HA 0.565 5.078 4.470 0.072 0.000 0.303 207 S C -0.608 174.266 174.600 0.457 0.000 1.110 207 S CA -0.632 57.770 58.200 0.336 0.000 1.034 207 S CB 1.635 65.016 63.200 0.302 0.000 1.010 207 S HN 0.193 nan 8.310 nan 0.000 0.482 208 V N 3.760 123.944 119.914 0.450 0.000 2.962 208 V HA 0.679 4.843 4.120 0.072 0.000 0.313 208 V C -1.442 174.803 176.094 0.251 0.000 1.099 208 V CA -0.768 61.731 62.300 0.332 0.000 0.971 208 V CB 2.038 34.000 31.823 0.232 0.000 1.028 208 V HN 0.802 nan 8.190 nan 0.000 0.430 209 F N 2.360 122.154 119.950 -0.261 0.000 2.562 209 F HA 0.763 5.334 4.527 0.072 0.000 0.319 209 F C -0.290 175.400 175.800 -0.183 0.000 1.154 209 F CA -0.734 57.064 58.000 -0.337 0.000 0.931 209 F CB 1.889 40.308 39.000 -0.968 0.000 1.198 209 F HN 0.428 nan 8.300 nan 0.000 0.444 210 S N 2.781 118.298 115.700 -0.305 0.000 2.566 210 S HA 0.967 5.480 4.470 0.072 0.000 0.298 210 S C -0.410 173.535 174.600 -1.092 0.000 1.083 210 S CA -0.684 57.069 58.200 -0.746 0.000 0.978 210 S CB 1.954 64.984 63.200 -0.284 0.000 1.073 210 S HN 1.043 nan 8.310 nan 0.000 0.491 211 G N 1.354 109.179 108.800 -1.625 0.000 2.746 211 G HA2 0.719 4.723 3.960 0.072 0.000 0.297 211 G HA3 0.719 4.723 3.960 0.072 0.000 0.297 211 G C -1.502 172.938 174.900 -0.767 0.000 1.426 211 G CA -0.762 43.562 45.100 -1.294 0.000 0.989 211 G HN 0.588 nan 8.290 nan 0.000 0.520 212 F N 0.247 119.899 119.950 -0.497 0.000 2.619 212 F HA 0.731 5.298 4.527 0.067 0.000 0.308 212 F C -1.117 174.476 175.800 -0.344 0.000 1.097 212 F CA -1.760 56.087 58.000 -0.255 0.000 0.953 212 F CB 1.751 40.620 39.000 -0.218 0.000 1.287 212 F HN 0.472 nan 8.300 nan 0.000 0.446 213 L N 3.506 124.590 121.223 -0.231 0.000 2.361 213 L HA 0.412 4.795 4.340 0.072 0.000 0.278 213 L C -0.426 176.233 176.870 -0.352 0.000 1.113 213 L CA 0.156 54.572 54.840 -0.707 0.000 0.849 213 L CB 0.673 42.378 42.059 -0.591 0.000 1.155 213 L HN 0.927 nan 8.230 nan 0.000 0.452 214 L N 4.497 125.421 121.223 -0.497 0.000 2.262 214 L HA 0.236 4.620 4.340 0.072 0.000 0.197 214 L C -0.270 176.263 176.870 -0.561 0.000 1.073 214 L CA 0.352 54.823 54.840 -0.616 0.000 0.800 214 L CB -0.068 41.353 42.059 -1.063 0.000 0.987 214 L HN 0.427 nan 8.230 nan 0.000 0.470 215 F N 0.287 120.181 119.950 -0.094 0.000 2.500 215 F HA 0.450 5.022 4.527 0.076 0.000 0.349 215 F C -2.459 173.315 175.800 -0.044 0.000 1.127 215 F CA -3.543 54.428 58.000 -0.048 0.000 0.998 215 F CB 0.044 39.031 39.000 -0.022 0.000 1.237 215 F HN -0.277 nan 8.300 nan 0.000 0.439 216 P HA 0.224 nan 4.420 nan 0.000 0.271 216 P C -0.955 176.422 177.300 0.128 0.000 1.218 216 P CA -0.060 63.105 63.100 0.108 0.000 0.780 216 P CB 0.892 32.662 31.700 0.117 0.000 0.901 217 D N 0.000 120.472 120.400 0.120 0.000 6.856 217 D HA 0.000 4.683 4.640 0.072 0.000 0.175 217 D CA 0.000 54.063 54.000 0.104 0.000 0.868 217 D CB 0.000 40.857 40.800 0.094 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683