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 2wnu_1_F DATA FIRST_RESID 89 DATA SEQUENCE KFQSVFTVTR QTHQPPAPNS LIRFNAVLTN PQGDYDTSTG KFTCKVPGLY DATA SEQUENCE YFVYHASHTA NLcVLLYRSG VKVVTFcGHT SKTNQVNSGG VLLRLQVGEE DATA SEQUENCE VWLAVNDYYD MVGIQGSDSV FSGFLLFPD 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 89 K HA 0.000 nan 4.320 nan 0.000 0.191 89 K C 0.000 176.587 176.600 -0.022 0.000 0.988 89 K CA 0.000 56.338 56.287 0.085 0.000 0.838 89 K CB 0.000 32.563 32.500 0.105 0.000 1.064 90 F N 1.258 121.238 119.950 0.049 0.000 2.639 90 F HA 0.176 4.770 4.527 0.112 0.000 0.300 90 F C 0.581 176.413 175.800 0.054 0.000 1.109 90 F CA -0.016 58.016 58.000 0.053 0.000 1.335 90 F CB 0.756 39.781 39.000 0.041 0.000 1.014 90 F HN 0.080 nan 8.300 nan 0.000 0.537 91 Q N -0.204 119.700 119.800 0.173 0.000 2.495 91 Q HA 0.529 4.935 4.340 0.111 0.000 0.283 91 Q C -0.765 175.324 176.000 0.150 0.000 1.097 91 Q CA -0.665 55.216 55.803 0.129 0.000 0.836 91 Q CB 2.215 31.016 28.738 0.105 0.000 1.426 91 Q HN -0.027 nan 8.270 nan 0.000 0.459 92 S N 0.183 115.987 115.700 0.172 0.000 2.668 92 S HA 0.651 5.188 4.470 0.111 0.000 0.277 92 S C -1.750 173.037 174.600 0.311 0.000 1.170 92 S CA -0.493 57.895 58.200 0.313 0.000 0.994 92 S CB 1.115 64.660 63.200 0.574 0.000 1.051 92 S HN 0.357 nan 8.310 nan 0.000 0.484 93 V N 6.380 126.486 119.914 0.319 0.000 3.048 93 V HA 0.953 5.139 4.120 0.111 0.000 0.303 93 V C -1.932 174.377 176.094 0.358 0.000 1.214 93 V CA -0.744 61.711 62.300 0.258 0.000 0.984 93 V CB 2.020 33.905 31.823 0.103 0.000 1.054 93 V HN 0.974 nan 8.190 nan 0.000 0.430 94 F N 1.735 121.746 119.950 0.103 0.000 2.688 94 F HA 0.827 5.406 4.527 0.087 0.000 0.308 94 F C -1.058 174.714 175.800 -0.047 0.000 1.117 94 F CA -0.467 57.556 58.000 0.038 0.000 0.976 94 F CB 1.880 40.924 39.000 0.074 0.000 1.291 94 F HN 0.319 nan 8.300 nan 0.000 0.439 95 T N 3.281 117.859 114.554 0.041 0.000 2.949 95 T HA 0.627 5.043 4.350 0.111 0.000 0.300 95 T C -0.980 173.768 174.700 0.080 0.000 0.988 95 T CA -0.623 61.454 62.100 -0.038 0.000 0.993 95 T CB 1.380 70.225 68.868 -0.038 0.000 0.984 95 T HN 0.951 nan 8.240 nan 0.000 0.442 96 V N 0.879 120.821 119.914 0.047 0.000 2.864 96 V HA 1.000 5.186 4.120 0.111 0.000 0.314 96 V C -0.148 176.041 176.094 0.158 0.000 1.073 96 V CA -0.716 61.607 62.300 0.038 0.000 0.956 96 V CB 1.964 33.650 31.823 -0.227 0.000 1.023 96 V HN 0.771 nan 8.190 nan 0.000 0.435 97 T N 1.540 116.278 114.554 0.307 0.000 2.901 97 T HA 0.561 4.978 4.350 0.111 0.000 0.293 97 T C -0.860 174.097 174.700 0.429 0.000 1.084 97 T CA -0.804 61.552 62.100 0.426 0.000 1.008 97 T CB 2.056 71.071 68.868 0.244 0.000 1.170 97 T HN 0.995 nan 8.240 nan 0.000 0.509 98 R N 2.692 123.370 120.500 0.297 0.000 2.278 98 R HA 0.326 4.733 4.340 0.111 0.000 0.322 98 R C -0.393 175.946 176.300 0.065 0.000 1.058 98 R CA -0.303 55.823 56.100 0.044 0.000 0.991 98 R CB 0.470 30.607 30.300 -0.271 0.000 1.140 98 R HN 0.557 nan 8.270 nan 0.000 0.518 99 Q N 3.116 122.964 119.800 0.080 0.000 2.655 99 Q HA 0.160 4.567 4.340 0.111 0.000 0.228 99 Q C -1.250 174.788 176.000 0.063 0.000 1.186 99 Q CA 0.033 55.883 55.803 0.077 0.000 1.004 99 Q CB 1.249 30.037 28.738 0.083 0.000 1.242 99 Q HN 0.559 nan 8.270 nan 0.000 0.558 100 T N -0.198 114.394 114.554 0.063 0.000 2.893 100 T HA 0.101 4.518 4.350 0.111 0.000 0.337 100 T C -0.642 174.120 174.700 0.104 0.000 1.587 100 T CA -0.488 61.655 62.100 0.071 0.000 1.066 100 T CB 1.190 70.080 68.868 0.037 0.000 1.414 100 T HN 0.650 nan 8.240 nan 0.000 0.488 101 H N 1.833 120.915 119.070 0.019 0.000 2.592 101 H HA 0.480 5.101 4.556 0.108 0.000 0.265 101 H C 0.633 175.977 175.328 0.026 0.000 0.955 101 H CA 0.468 56.529 56.048 0.023 0.000 1.175 101 H CB 0.513 30.288 29.762 0.022 0.000 1.433 101 H HN 0.430 nan 8.280 nan 0.000 0.537 102 Q N 2.644 122.425 119.800 -0.032 0.000 2.279 102 Q HA 0.222 4.628 4.340 0.111 0.000 0.256 102 Q C -2.267 173.706 176.000 -0.046 0.000 0.937 102 Q CA -2.277 53.489 55.803 -0.061 0.000 0.933 102 Q CB 1.453 30.187 28.738 -0.007 0.000 1.189 102 Q HN 0.372 nan 8.270 nan 0.000 0.417 103 P HA 0.247 nan 4.420 nan 0.000 0.276 103 P C -2.576 174.755 177.300 0.052 0.000 1.261 103 P CA -1.571 61.546 63.100 0.028 0.000 0.800 103 P CB -0.158 31.598 31.700 0.093 0.000 1.066 104 P HA 0.082 nan 4.420 nan 0.000 0.269 104 P C -0.278 177.009 177.300 -0.023 0.000 1.217 104 P CA 0.142 63.249 63.100 0.012 0.000 0.783 104 P CB -0.006 31.704 31.700 0.017 0.000 0.898 105 A N 3.611 126.367 122.820 -0.106 0.000 2.483 105 A HA 0.348 4.734 4.320 0.111 0.000 0.238 105 A C -2.094 175.323 177.584 -0.279 0.000 1.070 105 A CA -0.941 50.962 52.037 -0.225 0.000 0.770 105 A CB -1.289 17.616 19.000 -0.158 0.000 1.008 105 A HN 0.400 nan 8.150 nan 0.000 0.497 106 P HA 0.065 nan 4.420 nan 0.000 0.269 106 P C -0.279 176.947 177.300 -0.123 0.000 1.215 106 P CA -0.012 62.895 63.100 -0.320 0.000 0.780 106 P CB 0.213 31.683 31.700 -0.384 0.000 0.898 107 N N -0.976 117.706 118.700 -0.030 0.000 2.725 107 N HA -0.138 4.669 4.740 0.111 0.000 0.251 107 N C -0.511 174.981 175.510 -0.030 0.000 1.031 107 N CA 1.252 54.294 53.050 -0.014 0.000 0.720 107 N CB -1.422 37.049 38.487 -0.026 0.000 0.930 107 N HN 0.612 nan 8.380 nan 0.000 0.543 108 S N -1.464 114.224 115.700 -0.020 0.000 2.627 108 S HA 0.647 5.184 4.470 0.111 0.000 0.283 108 S C -0.113 174.484 174.600 -0.006 0.000 1.127 108 S CA -1.122 57.053 58.200 -0.041 0.000 0.863 108 S CB 2.744 65.903 63.200 -0.067 0.000 1.121 108 S HN 0.275 nan 8.310 nan 0.000 0.479 109 L N 1.644 122.842 121.223 -0.041 0.000 2.453 109 L HA 0.475 4.881 4.340 0.111 0.000 0.272 109 L C -0.858 176.026 176.870 0.023 0.000 1.182 109 L CA -0.545 54.297 54.840 0.002 0.000 0.858 109 L CB 0.065 42.006 42.059 -0.197 0.000 1.120 109 L HN 0.660 nan 8.230 nan 0.000 0.474 110 I N 5.566 126.192 120.570 0.094 0.000 2.312 110 I HA 0.264 4.500 4.170 0.111 0.000 0.291 110 I C 0.111 176.290 176.117 0.103 0.000 1.031 110 I CA -0.224 61.091 61.300 0.026 0.000 1.293 110 I CB 0.668 38.659 38.000 -0.015 0.000 1.403 110 I HN 0.579 nan 8.210 nan 0.000 0.484 111 R N 5.749 126.256 120.500 0.012 0.000 2.229 111 R HA 0.408 4.814 4.340 0.111 0.000 0.328 111 R C -1.228 175.112 176.300 0.067 0.000 1.009 111 R CA -0.452 55.729 56.100 0.135 0.000 0.864 111 R CB 0.803 31.145 30.300 0.071 0.000 1.085 111 R HN 0.363 nan 8.270 nan 0.000 0.453 112 F N 3.739 123.863 119.950 0.291 0.000 2.350 112 F HA 0.136 4.715 4.527 0.086 0.000 0.365 112 F C 1.384 177.317 175.800 0.221 0.000 1.122 112 F CA -0.678 57.449 58.000 0.213 0.000 1.139 112 F CB 0.766 39.848 39.000 0.137 0.000 1.220 112 F HN 0.544 nan 8.300 nan 0.000 0.499 113 N N 1.765 120.615 118.700 0.249 0.000 2.424 113 N HA 0.099 4.906 4.740 0.111 0.000 0.178 113 N C 0.095 175.713 175.510 0.181 0.000 1.060 113 N CA 0.237 53.404 53.050 0.194 0.000 0.901 113 N CB 0.298 38.854 38.487 0.114 0.000 0.979 113 N HN 0.388 nan 8.380 nan 0.000 0.451 114 A N 0.763 123.699 122.820 0.192 0.000 2.331 114 A HA 0.625 5.011 4.320 0.111 0.000 0.320 114 A C -0.704 176.974 177.584 0.157 0.000 1.138 114 A CA -0.647 51.482 52.037 0.154 0.000 0.790 114 A CB 1.760 20.839 19.000 0.132 0.000 1.206 114 A HN -0.018 nan 8.150 nan 0.000 0.470 115 V N 4.143 124.136 119.914 0.131 0.000 2.439 115 V HA 0.239 4.426 4.120 0.111 0.000 0.282 115 V C 0.893 177.047 176.094 0.100 0.000 1.039 115 V CA -0.100 62.273 62.300 0.122 0.000 0.913 115 V CB 1.143 33.040 31.823 0.123 0.000 0.983 115 V HN 0.946 nan 8.190 nan 0.000 0.460 116 L N 2.689 123.969 121.223 0.095 0.000 2.269 116 L HA 0.257 4.664 4.340 0.111 0.000 0.200 116 L C 0.981 177.890 176.870 0.066 0.000 1.069 116 L CA 0.973 55.856 54.840 0.072 0.000 0.804 116 L CB 0.381 42.477 42.059 0.062 0.000 0.987 116 L HN 0.716 nan 8.230 nan 0.000 0.468 117 T N -1.068 113.534 114.554 0.080 0.000 2.982 117 T HA 0.390 4.807 4.350 0.111 0.000 0.321 117 T C -1.412 173.374 174.700 0.142 0.000 1.229 117 T CA -0.456 61.696 62.100 0.086 0.000 1.044 117 T CB 1.180 70.079 68.868 0.053 0.000 1.184 117 T HN 0.082 nan 8.240 nan 0.000 0.477 118 N N 3.665 122.453 118.700 0.146 0.000 2.861 118 N HA 0.263 5.070 4.740 0.111 0.000 0.203 118 N C -2.068 173.525 175.510 0.139 0.000 1.339 118 N CA -0.839 52.325 53.050 0.190 0.000 1.208 118 N CB 0.961 39.563 38.487 0.192 0.000 1.579 118 N HN 0.343 nan 8.380 nan 0.000 0.583 119 P HA -0.064 nan 4.420 nan 0.000 0.221 119 P C 0.489 177.838 177.300 0.081 0.000 1.150 119 P CA 1.130 64.284 63.100 0.089 0.000 0.800 119 P CB 0.516 32.264 31.700 0.080 0.000 0.787 120 Q N -1.100 118.759 119.800 0.099 0.000 2.356 120 Q HA 0.329 4.736 4.340 0.111 0.000 0.205 120 Q C 1.338 177.361 176.000 0.039 0.000 0.901 120 Q CA 0.694 56.537 55.803 0.067 0.000 0.938 120 Q CB -0.434 28.354 28.738 0.083 0.000 1.081 120 Q HN 0.239 nan 8.270 nan 0.000 0.517 121 G N 0.989 109.824 108.800 0.059 0.000 2.198 121 G HA2 -0.308 3.718 3.960 0.111 0.000 0.260 121 G HA3 -0.308 3.718 3.960 0.111 0.000 0.260 121 G C 0.223 175.103 174.900 -0.033 0.000 1.025 121 G CA 0.531 45.647 45.100 0.028 0.000 0.769 121 G HN 0.285 nan 8.290 nan 0.000 0.507 122 D N -1.377 119.008 120.400 -0.025 0.000 2.144 122 D HA -0.005 4.702 4.640 0.111 0.000 0.200 122 D C 1.058 177.166 176.300 -0.321 0.000 0.978 122 D CA 0.770 54.639 54.000 -0.218 0.000 0.833 122 D CB 0.032 40.761 40.800 -0.119 0.000 0.961 122 D HN 0.610 nan 8.370 nan 0.000 0.470 123 Y N 1.318 121.443 120.300 -0.292 0.000 2.316 123 Y HA 0.200 4.810 4.550 0.101 0.000 0.331 123 Y C -0.277 175.530 175.900 -0.156 0.000 1.083 123 Y CA -0.662 57.235 58.100 -0.338 0.000 1.206 123 Y CB 0.784 38.839 38.460 -0.675 0.000 1.195 123 Y HN -0.292 nan 8.280 nan 0.000 0.497 124 D N 3.885 123.970 120.400 -0.525 0.000 2.349 124 D HA 0.090 4.797 4.640 0.111 0.000 0.232 124 D C 0.831 176.989 176.300 -0.237 0.000 1.071 124 D CA -0.125 53.712 54.000 -0.271 0.000 0.832 124 D CB 1.555 42.203 40.800 -0.253 0.000 1.086 124 D HN 0.782 nan 8.370 nan 0.000 0.504 125 T N -0.057 114.537 114.554 0.067 0.000 2.995 125 T HA -0.141 4.276 4.350 0.111 0.000 0.269 125 T C 1.753 176.500 174.700 0.078 0.000 1.091 125 T CA 1.210 63.430 62.100 0.200 0.000 1.128 125 T CB -0.135 68.871 68.868 0.230 0.000 0.891 125 T HN 0.281 nan 8.240 nan 0.000 0.492 126 S N 1.796 117.497 115.700 0.003 0.000 2.461 126 S HA -0.071 4.465 4.470 0.111 0.000 0.228 126 S C 2.125 176.687 174.600 -0.063 0.000 1.005 126 S CA 1.103 59.290 58.200 -0.022 0.000 0.942 126 S CB -0.867 62.315 63.200 -0.030 0.000 0.776 126 S HN 0.778 nan 8.310 nan 0.000 0.514 127 T N -3.967 110.518 114.554 -0.115 0.000 2.969 127 T HA 0.510 4.927 4.350 0.111 0.000 0.250 127 T C 1.608 176.201 174.700 -0.180 0.000 1.021 127 T CA 0.765 62.768 62.100 -0.163 0.000 1.003 127 T CB -0.083 68.662 68.868 -0.204 0.000 1.040 127 T HN 1.243 nan 8.240 nan 0.000 0.492 128 G N 1.556 110.248 108.800 -0.180 0.000 2.143 128 G HA2 -0.204 3.823 3.960 0.111 0.000 0.249 128 G HA3 -0.204 3.823 3.960 0.111 0.000 0.249 128 G C -0.173 174.576 174.900 -0.251 0.000 0.981 128 G CA 0.165 45.218 45.100 -0.079 0.000 0.665 128 G HN 0.694 nan 8.290 nan 0.000 0.528 129 K N -0.496 119.614 120.400 -0.484 0.000 2.259 129 K HA 0.593 4.979 4.320 0.111 0.000 0.252 129 K C -0.705 175.650 176.600 -0.408 0.000 0.936 129 K CA -1.016 55.119 56.287 -0.254 0.000 0.810 129 K CB 1.922 34.323 32.500 -0.164 0.000 1.143 129 K HN 0.125 nan 8.250 nan 0.000 0.427 130 F N 1.671 121.504 119.950 -0.193 0.000 2.410 130 F HA 0.225 4.812 4.527 0.099 0.000 0.348 130 F C -0.488 175.272 175.800 -0.066 0.000 1.106 130 F CA 0.234 58.145 58.000 -0.149 0.000 1.163 130 F CB 1.029 40.039 39.000 0.016 0.000 1.129 130 F HN 0.304 nan 8.300 nan 0.000 0.516 131 T N 6.120 120.218 114.554 -0.760 0.000 2.840 131 T HA 0.167 4.584 4.350 0.111 0.000 0.287 131 T C -0.979 173.225 174.700 -0.826 0.000 0.991 131 T CA -0.534 61.237 62.100 -0.548 0.000 0.964 131 T CB 0.807 69.507 68.868 -0.280 0.000 0.954 131 T HN 0.857 nan 8.240 nan 0.000 0.438 132 C N 4.786 123.832 119.300 -0.423 0.000 2.651 132 C HA 0.217 4.744 4.460 0.111 0.000 0.410 132 C C 1.553 176.485 174.990 -0.097 0.000 1.372 132 C CA 0.123 59.037 59.018 -0.174 0.000 1.707 132 C CB -1.171 26.637 27.740 0.112 0.000 2.501 132 C HN 0.973 nan 8.230 nan 0.000 0.598 133 K N 3.462 123.827 120.400 -0.058 0.000 2.214 133 K HA 0.145 4.532 4.320 0.111 0.000 0.201 133 K C 0.054 176.686 176.600 0.053 0.000 1.049 133 K CA 0.725 57.000 56.287 -0.020 0.000 0.978 133 K CB 0.210 32.681 32.500 -0.048 0.000 0.842 133 K HN 0.551 nan 8.250 nan 0.000 0.474 134 V N 5.145 125.152 119.914 0.155 0.000 2.328 134 V HA 0.201 4.387 4.120 0.111 0.000 0.278 134 V C -2.342 173.939 176.094 0.311 0.000 1.021 134 V CA -2.085 60.325 62.300 0.183 0.000 0.838 134 V CB 1.135 33.057 31.823 0.165 0.000 0.999 134 V HN 0.115 nan 8.190 nan 0.000 0.447 135 P HA 0.555 nan 4.420 nan 0.000 0.274 135 P C 0.216 177.678 177.300 0.270 0.000 1.231 135 P CA 0.522 63.786 63.100 0.273 0.000 0.790 135 P CB 1.651 33.457 31.700 0.177 0.000 0.951 136 G N 0.479 109.463 108.800 0.307 0.000 2.340 136 G HA2 0.093 4.120 3.960 0.111 0.000 0.282 136 G HA3 0.093 4.120 3.960 0.111 0.000 0.282 136 G C -1.943 173.094 174.900 0.228 0.000 1.312 136 G CA -0.803 44.421 45.100 0.206 0.000 0.942 136 G HN 0.663 nan 8.290 nan 0.000 0.495 137 L N 0.479 121.772 121.223 0.116 0.000 2.290 137 L HA 0.766 5.173 4.340 0.111 0.000 0.284 137 L C -0.926 175.847 176.870 -0.160 0.000 1.078 137 L CA -0.704 54.202 54.840 0.110 0.000 0.815 137 L CB 0.377 42.575 42.059 0.232 0.000 1.162 137 L HN 0.539 nan 8.230 nan 0.000 0.435 138 Y N 3.956 124.205 120.300 -0.085 0.000 2.468 138 Y HA 0.364 4.979 4.550 0.107 0.000 0.342 138 Y C -0.849 174.790 175.900 -0.436 0.000 1.021 138 Y CA -0.253 57.627 58.100 -0.365 0.000 1.079 138 Y CB 1.624 39.789 38.460 -0.491 0.000 1.226 138 Y HN 0.450 nan 8.280 nan 0.000 0.460 139 Y N 3.407 123.225 120.300 -0.803 0.000 2.341 139 Y HA 0.587 5.205 4.550 0.113 0.000 0.337 139 Y C -1.807 173.475 175.900 -1.030 0.000 1.014 139 Y CA -1.928 55.686 58.100 -0.810 0.000 1.111 139 Y CB 0.489 38.353 38.460 -0.993 0.000 1.194 139 Y HN 0.462 nan 8.280 nan 0.000 0.462 140 F N 5.381 124.837 119.950 -0.823 0.000 2.520 140 F HA 0.688 5.277 4.527 0.103 0.000 0.322 140 F C -0.727 174.614 175.800 -0.765 0.000 1.103 140 F CA -1.065 56.556 58.000 -0.632 0.000 0.926 140 F CB 1.997 40.901 39.000 -0.161 0.000 1.154 140 F HN 0.330 nan 8.300 nan 0.000 0.453 141 V N 4.508 124.234 119.914 -0.313 0.000 2.969 141 V HA 0.640 4.826 4.120 0.111 0.000 0.304 141 V C -1.892 174.239 176.094 0.063 0.000 1.192 141 V CA -0.657 61.478 62.300 -0.276 0.000 0.962 141 V CB 2.261 33.848 31.823 -0.394 0.000 1.045 141 V HN 0.664 nan 8.190 nan 0.000 0.428 142 Y N 3.354 123.589 120.300 -0.108 0.000 2.581 142 Y HA 0.795 5.409 4.550 0.107 0.000 0.345 142 Y C -0.938 174.755 175.900 -0.345 0.000 1.036 142 Y CA -0.981 57.104 58.100 -0.026 0.000 1.042 142 Y CB 1.923 40.404 38.460 0.035 0.000 1.289 142 Y HN 0.652 nan 8.280 nan 0.000 0.471 143 H N 1.947 121.170 119.070 0.255 0.000 2.906 143 H HA 0.718 5.338 4.556 0.107 0.000 0.324 143 H C -1.318 174.218 175.328 0.346 0.000 0.973 143 H CA -0.682 55.480 56.048 0.191 0.000 1.321 143 H CB 1.775 31.593 29.762 0.093 0.000 1.535 143 H HN 0.981 nan 8.280 nan 0.000 0.518 144 A N 3.096 126.198 122.820 0.470 0.000 2.291 144 A HA 0.462 4.849 4.320 0.111 0.000 0.311 144 A C -0.051 177.747 177.584 0.357 0.000 1.224 144 A CA -0.643 51.631 52.037 0.396 0.000 0.821 144 A CB 0.890 20.103 19.000 0.354 0.000 1.172 144 A HN 0.546 nan 8.150 nan 0.000 0.494 145 S N 3.050 118.914 115.700 0.274 0.000 2.545 145 S HA 0.568 5.104 4.470 0.111 0.000 0.275 145 S C -0.280 174.465 174.600 0.241 0.000 1.299 145 S CA -0.320 58.006 58.200 0.211 0.000 1.048 145 S CB 0.136 63.414 63.200 0.130 0.000 0.938 145 S HN 0.859 nan 8.310 nan 0.000 0.496 146 H N -0.119 118.983 119.070 0.054 0.000 3.046 146 H HA 0.394 5.016 4.556 0.109 0.000 0.363 146 H C -0.471 174.858 175.328 0.002 0.000 1.203 146 H CA -0.829 55.230 56.048 0.018 0.000 1.169 146 H CB 0.699 30.470 29.762 0.014 0.000 1.851 146 H HN 0.531 nan 8.280 nan 0.000 0.546 147 T N -0.582 113.976 114.554 0.008 0.000 3.085 147 T HA 0.658 5.074 4.350 0.111 0.000 0.264 147 T C 0.589 175.273 174.700 -0.026 0.000 1.019 147 T CA 0.299 62.373 62.100 -0.044 0.000 0.910 147 T CB 0.084 68.937 68.868 -0.025 0.000 1.059 147 T HN 0.831 nan 8.240 nan 0.000 0.542 148 A N 1.212 124.041 122.820 0.015 0.000 2.524 148 A HA 0.725 5.111 4.320 0.111 0.000 0.289 148 A C -1.085 176.502 177.584 0.005 0.000 1.248 148 A CA -1.071 50.937 52.037 -0.048 0.000 0.712 148 A CB 0.424 19.334 19.000 -0.149 0.000 1.312 148 A HN 0.165 nan 8.150 nan 0.000 0.441 149 N N -0.273 118.297 118.700 -0.216 0.000 2.356 149 N HA 0.357 5.163 4.740 0.111 0.000 0.252 149 N C -0.947 174.442 175.510 -0.202 0.000 1.241 149 N CA 0.464 53.323 53.050 -0.318 0.000 0.861 149 N CB 0.532 38.369 38.487 -1.083 0.000 1.075 149 N HN 0.600 nan 8.380 nan 0.000 0.461 150 L N 2.591 123.722 121.223 -0.153 0.000 2.516 150 L HA 0.404 4.811 4.340 0.111 0.000 0.267 150 L C -1.555 175.309 176.870 -0.010 0.000 0.957 150 L CA -0.457 54.278 54.840 -0.174 0.000 0.860 150 L CB 1.168 42.902 42.059 -0.542 0.000 1.265 150 L HN 0.550 nan 8.230 nan 0.000 0.403 151 c N 4.329 122.997 118.600 0.114 0.000 2.322 151 c HA 0.813 5.449 4.570 0.111 0.000 0.324 151 c C -0.074 174.046 174.090 0.050 0.000 1.284 151 c CA -0.902 55.493 56.329 0.110 0.000 1.606 151 c CB 1.143 43.728 42.510 0.126 0.000 2.251 151 c HN 0.569 nan 8.230 nan 0.000 0.502 152 V N 5.027 124.969 119.914 0.048 0.000 2.417 152 V HA 0.525 4.711 4.120 0.111 0.000 0.291 152 V C -0.544 175.530 176.094 -0.033 0.000 1.024 152 V CA -0.388 61.872 62.300 -0.067 0.000 0.861 152 V CB 1.445 33.061 31.823 -0.345 0.000 0.985 152 V HN 0.605 nan 8.190 nan 0.000 0.436 153 L N 5.380 126.563 121.223 -0.068 0.000 2.322 153 L HA 0.585 4.992 4.340 0.111 0.000 0.281 153 L C -0.416 176.366 176.870 -0.146 0.000 1.014 153 L CA -0.178 54.597 54.840 -0.108 0.000 0.815 153 L CB 1.570 43.597 42.059 -0.053 0.000 1.247 153 L HN 0.542 nan 8.230 nan 0.000 0.421 154 L N 3.241 124.331 121.223 -0.221 0.000 2.275 154 L HA 0.511 4.917 4.340 0.111 0.000 0.288 154 L C -1.299 175.282 176.870 -0.481 0.000 1.046 154 L CA -0.286 54.392 54.840 -0.271 0.000 0.805 154 L CB 0.685 42.653 42.059 -0.151 0.000 1.193 154 L HN 0.452 nan 8.230 nan 0.000 0.426 155 Y N 4.683 124.581 120.300 -0.670 0.000 2.341 155 Y HA 0.495 5.110 4.550 0.109 0.000 0.337 155 Y C -0.089 175.298 175.900 -0.855 0.000 1.014 155 Y CA -0.483 57.060 58.100 -0.929 0.000 1.111 155 Y CB 1.467 38.884 38.460 -1.739 0.000 1.194 155 Y HN 0.479 nan 8.280 nan 0.000 0.462 156 R N 1.904 122.142 120.500 -0.437 0.000 2.409 156 R HA 0.328 4.734 4.340 0.111 0.000 0.313 156 R C -0.505 175.705 176.300 -0.151 0.000 0.953 156 R CA -0.152 55.785 56.100 -0.272 0.000 0.849 156 R CB 0.912 31.110 30.300 -0.170 0.000 1.171 156 R HN 0.872 nan 8.270 nan 0.000 0.458 157 S N 2.762 118.437 115.700 -0.041 0.000 3.614 157 S HA -0.207 4.330 4.470 0.111 0.000 0.360 157 S C 0.900 175.578 174.600 0.130 0.000 1.023 157 S CA 1.291 59.554 58.200 0.106 0.000 1.114 157 S CB -1.326 61.918 63.200 0.073 0.000 0.907 157 S HN 1.219 nan 8.310 nan 0.000 0.470 158 G N -2.135 106.769 108.800 0.172 0.000 2.175 158 G HA2 -0.240 3.786 3.960 0.111 0.000 0.244 158 G HA3 -0.240 3.786 3.960 0.111 0.000 0.244 158 G C 0.018 175.066 174.900 0.246 0.000 0.982 158 G CA -0.072 45.197 45.100 0.282 0.000 0.641 158 G HN 1.237 nan 8.290 nan 0.000 0.527 159 V N 1.400 121.373 119.914 0.099 0.000 2.384 159 V HA 0.452 4.638 4.120 0.111 0.000 0.287 159 V C 0.716 176.618 176.094 -0.319 0.000 1.020 159 V CA -0.907 61.378 62.300 -0.026 0.000 0.850 159 V CB 1.718 33.508 31.823 -0.056 0.000 0.987 159 V HN 0.366 nan 8.190 nan 0.000 0.436 160 K N 3.353 123.397 120.400 -0.594 0.000 2.419 160 K HA 0.157 4.544 4.320 0.111 0.000 0.282 160 K C 0.519 176.825 176.600 -0.490 0.000 1.056 160 K CA -0.025 55.699 56.287 -0.939 0.000 1.035 160 K CB 0.868 32.904 32.500 -0.774 0.000 0.921 160 K HN 0.551 nan 8.250 nan 0.000 0.472 161 V N 4.349 123.991 119.914 -0.453 0.000 2.672 161 V HA -0.002 4.185 4.120 0.111 0.000 0.242 161 V C 0.261 176.212 176.094 -0.239 0.000 1.059 161 V CA 0.647 62.787 62.300 -0.267 0.000 1.081 161 V CB 0.586 32.288 31.823 -0.202 0.000 0.752 161 V HN 0.715 nan 8.190 nan 0.000 0.472 162 V N -2.999 116.743 119.914 -0.287 0.000 3.077 162 V HA 0.733 4.920 4.120 0.111 0.000 0.299 162 V C -0.998 174.827 176.094 -0.448 0.000 1.276 162 V CA -0.387 61.701 62.300 -0.354 0.000 0.993 162 V CB 1.577 33.263 31.823 -0.228 0.000 1.076 162 V HN 0.093 nan 8.190 nan 0.000 0.434 163 T N 3.452 117.612 114.554 -0.656 0.000 2.886 163 T HA 0.832 5.248 4.350 0.111 0.000 0.292 163 T C -1.190 173.045 174.700 -0.774 0.000 1.012 163 T CA -0.107 61.697 62.100 -0.492 0.000 0.982 163 T CB 1.369 70.070 68.868 -0.279 0.000 1.018 163 T HN 0.590 nan 8.240 nan 0.000 0.451 164 F N 1.056 121.034 119.950 0.046 0.000 2.562 164 F HA 0.533 5.126 4.527 0.110 0.000 0.319 164 F C -0.149 175.689 175.800 0.064 0.000 1.154 164 F CA -0.942 57.095 58.000 0.062 0.000 0.931 164 F CB 1.378 40.439 39.000 0.101 0.000 1.198 164 F HN 0.474 nan 8.300 nan 0.000 0.444 165 c N 1.935 120.647 118.600 0.186 0.000 2.417 165 c HA 0.891 5.528 4.570 0.111 0.000 0.324 165 c C 0.499 174.634 174.090 0.075 0.000 1.240 165 c CA -0.935 55.473 56.329 0.131 0.000 1.632 165 c CB 1.037 43.634 42.510 0.144 0.000 2.241 165 c HN 1.034 nan 8.230 nan 0.000 0.499 166 G N 0.888 109.732 108.800 0.075 0.000 2.530 166 G HA2 0.617 4.643 3.960 0.111 0.000 0.316 166 G HA3 0.617 4.643 3.960 0.111 0.000 0.316 166 G C -1.257 173.815 174.900 0.286 0.000 1.298 166 G CA -0.220 44.969 45.100 0.148 0.000 0.948 166 G HN 0.896 nan 8.290 nan 0.000 0.486 167 H N 0.567 119.700 119.070 0.105 0.000 2.459 167 H HA 0.651 5.274 4.556 0.110 0.000 0.332 167 H C -0.331 175.024 175.328 0.045 0.000 1.094 167 H CA -0.515 55.547 56.048 0.023 0.000 1.224 167 H CB 2.312 32.053 29.762 -0.037 0.000 1.449 167 H HN 0.500 nan 8.280 nan 0.000 0.484 168 T N 1.421 116.054 114.554 0.132 0.000 2.894 168 T HA 0.282 4.699 4.350 0.111 0.000 0.309 168 T C -1.251 173.438 174.700 -0.018 0.000 1.208 168 T CA -0.711 61.412 62.100 0.037 0.000 1.016 168 T CB 1.634 70.482 68.868 -0.032 0.000 1.192 168 T HN 0.462 nan 8.240 nan 0.000 0.491 169 S N 2.595 118.280 115.700 -0.026 0.000 2.733 169 S HA 0.502 5.038 4.470 0.111 0.000 0.307 169 S C 0.448 175.029 174.600 -0.032 0.000 1.127 169 S CA -0.253 57.925 58.200 -0.037 0.000 1.097 169 S CB 0.003 63.184 63.200 -0.031 0.000 1.003 169 S HN 0.925 nan 8.310 nan 0.000 0.477 170 K N 0.560 120.940 120.400 -0.034 0.000 5.503 170 K HA -0.193 4.194 4.320 0.111 0.000 0.447 170 K C 0.442 177.025 176.600 -0.028 0.000 0.396 170 K CA 2.175 58.447 56.287 -0.026 0.000 1.904 170 K CB -2.251 30.239 32.500 -0.018 0.000 0.786 170 K HN 0.793 nan 8.250 nan 0.000 0.639 171 T N -0.259 114.274 114.554 -0.034 0.000 2.849 171 T HA 0.337 4.753 4.350 0.111 0.000 0.284 171 T C 0.003 174.660 174.700 -0.072 0.000 1.004 171 T CA -0.544 61.532 62.100 -0.040 0.000 1.021 171 T CB 1.466 70.315 68.868 -0.032 0.000 1.013 171 T HN 0.306 nan 8.240 nan 0.000 0.527 172 N N 0.690 119.347 118.700 -0.072 0.000 2.455 172 N HA 0.327 5.133 4.740 0.111 0.000 0.280 172 N C -0.559 174.863 175.510 -0.148 0.000 1.055 172 N CA -0.495 52.490 53.050 -0.109 0.000 0.961 172 N CB 0.743 39.198 38.487 -0.053 0.000 1.121 172 N HN 0.635 nan 8.380 nan 0.000 0.476 173 Q N 0.895 120.521 119.800 -0.290 0.000 2.587 173 Q HA 0.571 4.978 4.340 0.111 0.000 0.293 173 Q C -1.349 174.546 176.000 -0.175 0.000 1.083 173 Q CA -1.150 54.508 55.803 -0.242 0.000 0.792 173 Q CB 2.240 30.830 28.738 -0.247 0.000 1.484 173 Q HN 0.261 nan 8.270 nan 0.000 0.446 174 V N 1.905 121.830 119.914 0.018 0.000 2.409 174 V HA 0.273 4.460 4.120 0.111 0.000 0.291 174 V C -0.538 175.711 176.094 0.258 0.000 1.020 174 V CA -0.832 61.568 62.300 0.167 0.000 0.848 174 V CB 1.569 33.480 31.823 0.147 0.000 0.990 174 V HN 0.608 nan 8.190 nan 0.000 0.430 175 N N 3.052 121.978 118.700 0.377 0.000 2.434 175 N HA 0.334 5.140 4.740 0.111 0.000 0.272 175 N C -0.767 174.839 175.510 0.159 0.000 1.040 175 N CA 0.250 53.476 53.050 0.294 0.000 0.956 175 N CB 1.795 40.433 38.487 0.251 0.000 1.108 175 N HN 0.640 nan 8.380 nan 0.000 0.481 176 S N 1.422 117.047 115.700 -0.125 0.000 2.542 176 S HA 0.906 5.443 4.470 0.111 0.000 0.293 176 S C -0.494 173.500 174.600 -1.010 0.000 1.089 176 S CA -0.501 57.307 58.200 -0.654 0.000 0.961 176 S CB 1.127 64.061 63.200 -0.443 0.000 1.062 176 S HN 0.756 nan 8.310 nan 0.000 0.483 177 G N 0.545 108.383 108.800 -1.602 0.000 2.660 177 G HA2 0.770 4.797 3.960 0.111 0.000 0.290 177 G HA3 0.770 4.797 3.960 0.111 0.000 0.290 177 G C -0.567 173.898 174.900 -0.724 0.000 1.432 177 G CA -0.133 44.234 45.100 -1.222 0.000 0.807 177 G HN 1.225 nan 8.290 nan 0.000 0.485 178 G N -2.178 106.448 108.800 -0.289 0.000 2.387 178 G HA2 0.674 4.700 3.960 0.111 0.000 0.294 178 G HA3 0.674 4.700 3.960 0.111 0.000 0.294 178 G C -1.990 172.946 174.900 0.060 0.000 1.509 178 G CA 0.301 45.320 45.100 -0.135 0.000 0.806 178 G HN 1.861 nan 8.290 nan 0.000 0.546 179 V N 0.025 119.977 119.914 0.064 0.000 3.108 179 V HA 0.648 4.834 4.120 0.111 0.000 0.287 179 V C -1.516 174.713 176.094 0.225 0.000 1.436 179 V CA -0.830 61.574 62.300 0.173 0.000 1.001 179 V CB 1.938 33.852 31.823 0.152 0.000 1.141 179 V HN 0.874 nan 8.190 nan 0.000 0.443 180 L N 6.020 127.387 121.223 0.239 0.000 2.282 180 L HA 0.673 5.079 4.340 0.111 0.000 0.288 180 L C -0.758 176.228 176.870 0.193 0.000 1.033 180 L CA -0.271 54.701 54.840 0.219 0.000 0.807 180 L CB 1.400 43.560 42.059 0.167 0.000 1.209 180 L HN 0.457 nan 8.230 nan 0.000 0.423 181 L N 3.924 125.289 121.223 0.236 0.000 2.410 181 L HA 0.536 4.942 4.340 0.111 0.000 0.270 181 L C -0.255 176.773 176.870 0.263 0.000 0.983 181 L CA -0.599 54.380 54.840 0.233 0.000 0.822 181 L CB 2.405 44.616 42.059 0.253 0.000 1.285 181 L HN 0.541 nan 8.230 nan 0.000 0.409 182 R N 3.872 124.497 120.500 0.209 0.000 2.196 182 R HA 0.573 4.980 4.340 0.111 0.000 0.340 182 R C -1.335 175.099 176.300 0.222 0.000 1.043 182 R CA -0.370 55.863 56.100 0.221 0.000 0.883 182 R CB 0.399 30.796 30.300 0.163 0.000 1.078 182 R HN 0.573 nan 8.270 nan 0.000 0.462 183 L N 3.914 125.316 121.223 0.299 0.000 2.331 183 L HA 0.412 4.819 4.340 0.111 0.000 0.275 183 L C -0.090 176.913 176.870 0.221 0.000 1.022 183 L CA -1.068 53.919 54.840 0.246 0.000 0.812 183 L CB 2.049 44.252 42.059 0.240 0.000 1.257 183 L HN 0.556 nan 8.230 nan 0.000 0.435 184 Q N 0.480 120.375 119.800 0.159 0.000 2.193 184 Q HA 0.420 4.827 4.340 0.111 0.000 0.246 184 Q C -0.732 175.339 176.000 0.118 0.000 0.959 184 Q CA -0.812 55.069 55.803 0.130 0.000 0.904 184 Q CB 1.988 30.783 28.738 0.095 0.000 1.238 184 Q HN 0.304 nan 8.270 nan 0.000 0.469 185 V N 1.703 121.674 119.914 0.096 0.000 2.540 185 V HA 0.188 4.374 4.120 0.111 0.000 0.297 185 V C 1.299 177.418 176.094 0.042 0.000 1.024 185 V CA 1.882 64.222 62.300 0.067 0.000 1.105 185 V CB 0.001 31.854 31.823 0.050 0.000 0.938 185 V HN 1.050 nan 8.190 nan 0.000 0.482 186 G N 3.512 112.322 108.800 0.017 0.000 2.176 186 G HA2 -0.209 3.818 3.960 0.111 0.000 0.253 186 G HA3 -0.209 3.818 3.960 0.111 0.000 0.253 186 G C 0.109 175.023 174.900 0.023 0.000 0.979 186 G CA 0.114 45.213 45.100 -0.001 0.000 0.641 186 G HN 0.667 nan 8.290 nan 0.000 0.530 187 E N 1.140 121.375 120.200 0.059 0.000 2.344 187 E HA 0.312 4.729 4.350 0.111 0.000 0.270 187 E C 0.139 176.817 176.600 0.131 0.000 1.021 187 E CA 0.093 56.550 56.400 0.096 0.000 0.887 187 E CB 0.510 30.277 29.700 0.111 0.000 0.997 187 E HN 0.556 nan 8.360 nan 0.000 0.429 188 E N 1.637 121.939 120.200 0.170 0.000 2.216 188 E HA 0.330 4.747 4.350 0.111 0.000 0.279 188 E C -0.976 175.795 176.600 0.284 0.000 0.997 188 E CA -0.542 56.018 56.400 0.266 0.000 0.817 188 E CB 1.847 31.755 29.700 0.346 0.000 1.096 188 E HN 0.106 nan 8.360 nan 0.000 0.393 189 V N 3.798 123.912 119.914 0.333 0.000 2.588 189 V HA 0.545 4.731 4.120 0.111 0.000 0.304 189 V C -1.152 175.136 176.094 0.324 0.000 1.042 189 V CA -0.697 61.646 62.300 0.070 0.000 0.877 189 V CB 0.751 32.328 31.823 -0.409 0.000 0.996 189 V HN 0.754 nan 8.190 nan 0.000 0.425 190 W N 4.510 125.844 121.300 0.057 0.000 3.075 190 W HA 0.839 5.562 4.660 0.105 0.000 0.334 190 W C -2.242 174.265 176.519 -0.020 0.000 1.243 190 W CA -1.173 56.223 57.345 0.086 0.000 1.170 190 W CB 0.998 30.489 29.460 0.053 0.000 1.452 190 W HN 0.401 nan 8.180 nan 0.000 0.572 191 L N 2.785 124.065 121.223 0.094 0.000 2.360 191 L HA 0.925 5.331 4.340 0.111 0.000 0.271 191 L C 0.272 177.272 176.870 0.216 0.000 1.057 191 L CA -1.068 53.740 54.840 -0.053 0.000 0.803 191 L CB 1.245 43.115 42.059 -0.316 0.000 1.207 191 L HN 0.785 nan 8.230 nan 0.000 0.445 192 A N 1.439 124.348 122.820 0.148 0.000 2.569 192 A HA 0.854 5.240 4.320 0.111 0.000 0.290 192 A C -0.901 176.736 177.584 0.089 0.000 1.136 192 A CA -0.550 51.596 52.037 0.181 0.000 0.710 192 A CB 2.003 21.174 19.000 0.285 0.000 1.303 192 A HN 0.493 nan 8.150 nan 0.000 0.413 193 V N -0.559 119.407 119.914 0.086 0.000 3.019 193 V HA 0.765 4.952 4.120 0.111 0.000 0.317 193 V C 0.059 176.208 176.094 0.091 0.000 1.094 193 V CA -0.411 61.939 62.300 0.085 0.000 1.000 193 V CB 1.500 33.391 31.823 0.114 0.000 1.060 193 V HN 1.190 nan 8.190 nan 0.000 0.443 194 N N 0.545 119.297 118.700 0.087 0.000 2.929 194 N HA 0.264 5.070 4.740 0.111 0.000 0.301 194 N C 0.648 176.203 175.510 0.075 0.000 1.344 194 N CA 0.304 53.383 53.050 0.049 0.000 0.726 194 N CB -0.446 38.036 38.487 -0.008 0.000 1.192 194 N HN 0.582 nan 8.380 nan 0.000 0.444 195 D N -1.417 118.984 120.400 0.002 0.000 2.277 195 D HA -0.030 4.677 4.640 0.111 0.000 0.208 195 D C -0.227 176.264 176.300 0.318 0.000 0.962 195 D CA 0.756 54.804 54.000 0.080 0.000 0.865 195 D CB -0.025 40.732 40.800 -0.071 0.000 0.939 195 D HN 0.431 nan 8.370 nan 0.000 0.510 196 Y N 0.875 121.247 120.300 0.120 0.000 2.477 196 Y HA 0.110 4.726 4.550 0.110 0.000 0.349 196 Y C 0.493 176.415 175.900 0.037 0.000 0.977 196 Y CA -0.982 57.130 58.100 0.021 0.000 1.214 196 Y CB 0.252 38.707 38.460 -0.008 0.000 1.124 196 Y HN -0.020 nan 8.280 nan 0.000 0.521 197 Y N -0.635 119.741 120.300 0.128 0.000 2.563 197 Y HA 0.253 4.868 4.550 0.109 0.000 0.250 197 Y C 0.027 175.935 175.900 0.015 0.000 1.126 197 Y CA -0.970 57.158 58.100 0.046 0.000 1.231 197 Y CB 0.200 38.676 38.460 0.028 0.000 1.288 197 Y HN 0.356 nan 8.280 nan 0.000 0.537 198 D N 2.360 122.575 120.400 -0.309 0.000 2.383 198 D HA 0.121 4.828 4.640 0.111 0.000 0.252 198 D C -0.021 176.268 176.300 -0.018 0.000 1.166 198 D CA 0.422 54.304 54.000 -0.197 0.000 0.879 198 D CB 0.796 41.460 40.800 -0.227 0.000 1.164 198 D HN 0.484 nan 8.370 nan 0.000 0.462 199 M N 4.125 123.733 119.600 0.012 0.000 3.002 199 M HA 0.055 4.601 4.480 0.111 0.000 0.398 199 M C -0.285 176.031 176.300 0.027 0.000 1.366 199 M CA -0.435 54.892 55.300 0.046 0.000 0.824 199 M CB 1.305 33.911 32.600 0.011 0.000 1.414 199 M HN 0.180 nan 8.290 nan 0.000 0.501 200 V N -0.597 119.317 119.914 0.000 0.000 2.322 200 V HA 0.717 4.904 4.120 0.111 0.000 0.258 200 V C 0.507 176.622 176.094 0.036 0.000 1.074 200 V CA -0.465 61.815 62.300 -0.033 0.000 0.909 200 V CB -0.222 31.511 31.823 -0.149 0.000 1.090 200 V HN 0.393 nan 8.190 nan 0.000 0.486 201 G N 5.020 113.863 108.800 0.071 0.000 2.503 201 G HA2 0.545 4.572 3.960 0.111 0.000 0.257 201 G HA3 0.545 4.572 3.960 0.111 0.000 0.257 201 G C 0.068 175.019 174.900 0.086 0.000 1.214 201 G CA -0.643 44.500 45.100 0.073 0.000 0.839 201 G HN 1.213 nan 8.290 nan 0.000 0.559 202 I N -1.221 119.384 120.570 0.057 0.000 3.194 202 I HA 0.221 4.457 4.170 0.111 0.000 0.283 202 I C 0.641 176.792 176.117 0.057 0.000 1.199 202 I CA -0.766 60.568 61.300 0.057 0.000 1.328 202 I CB 0.422 38.439 38.000 0.028 0.000 1.404 202 I HN 0.385 nan 8.210 nan 0.000 0.618 203 Q N 1.716 121.540 119.800 0.040 0.000 2.262 203 Q HA 0.165 4.572 4.340 0.111 0.000 0.298 203 Q C 0.958 176.974 176.000 0.027 0.000 1.083 203 Q CA 1.262 57.081 55.803 0.027 0.000 0.962 203 Q CB 0.187 28.930 28.738 0.008 0.000 1.104 203 Q HN 1.101 nan 8.270 nan 0.000 0.376 204 G N 2.364 111.184 108.800 0.033 0.000 2.176 204 G HA2 -0.242 3.785 3.960 0.111 0.000 0.232 204 G HA3 -0.242 3.785 3.960 0.111 0.000 0.232 204 G C 0.039 174.962 174.900 0.038 0.000 0.986 204 G CA 0.125 45.243 45.100 0.031 0.000 0.643 204 G HN 0.580 nan 8.290 nan 0.000 0.522 205 S N 0.927 116.656 115.700 0.049 0.000 2.498 205 S HA 0.618 5.154 4.470 0.111 0.000 0.317 205 S C -0.718 173.932 174.600 0.083 0.000 1.090 205 S CA -0.635 57.600 58.200 0.058 0.000 1.089 205 S CB 1.040 64.268 63.200 0.046 0.000 0.997 205 S HN 0.305 nan 8.310 nan 0.000 0.470 206 D N 1.844 122.304 120.400 0.100 0.000 2.467 206 D HA 0.517 5.224 4.640 0.111 0.000 0.245 206 D C -0.843 175.564 176.300 0.178 0.000 1.038 206 D CA -0.516 53.561 54.000 0.127 0.000 1.038 206 D CB 1.936 42.808 40.800 0.119 0.000 1.278 206 D HN 0.398 nan 8.370 nan 0.000 0.564 207 S N 0.095 115.925 115.700 0.217 0.000 2.561 207 S HA 0.578 5.115 4.470 0.111 0.000 0.303 207 S C -0.668 174.207 174.600 0.458 0.000 1.110 207 S CA -0.637 57.756 58.200 0.322 0.000 1.034 207 S CB 1.722 65.072 63.200 0.251 0.000 1.010 207 S HN 0.202 nan 8.310 nan 0.000 0.482 208 V N 4.034 124.248 119.914 0.501 0.000 2.760 208 V HA 0.618 4.804 4.120 0.111 0.000 0.309 208 V C -1.546 174.745 176.094 0.328 0.000 1.077 208 V CA -0.699 61.837 62.300 0.393 0.000 0.910 208 V CB 1.980 33.959 31.823 0.260 0.000 1.008 208 V HN 0.815 nan 8.190 nan 0.000 0.424 209 F N 3.476 123.276 119.950 -0.249 0.000 2.518 209 F HA 0.802 5.394 4.527 0.108 0.000 0.323 209 F C -0.106 175.562 175.800 -0.220 0.000 1.129 209 F CA -0.688 57.105 58.000 -0.344 0.000 0.920 209 F CB 2.078 40.489 39.000 -0.982 0.000 1.160 209 F HN 0.413 nan 8.300 nan 0.000 0.440 210 S N 2.776 118.221 115.700 -0.426 0.000 2.542 210 S HA 0.931 5.467 4.470 0.111 0.000 0.293 210 S C -0.470 173.390 174.600 -1.233 0.000 1.089 210 S CA -0.696 56.986 58.200 -0.862 0.000 0.961 210 S CB 1.889 64.909 63.200 -0.300 0.000 1.062 210 S HN 1.048 nan 8.310 nan 0.000 0.483 211 G N 1.432 109.158 108.800 -1.789 0.000 2.746 211 G HA2 0.740 4.767 3.960 0.111 0.000 0.297 211 G HA3 0.740 4.767 3.960 0.111 0.000 0.297 211 G C -1.527 173.005 174.900 -0.614 0.000 1.426 211 G CA -0.777 43.559 45.100 -1.273 0.000 0.989 211 G HN 0.619 nan 8.290 nan 0.000 0.520 212 F N 0.431 120.080 119.950 -0.502 0.000 2.596 212 F HA 0.675 5.265 4.527 0.104 0.000 0.311 212 F C -0.875 174.723 175.800 -0.336 0.000 1.116 212 F CA -1.671 56.179 58.000 -0.250 0.000 0.957 212 F CB 1.655 40.525 39.000 -0.215 0.000 1.250 212 F HN 0.477 nan 8.300 nan 0.000 0.444 213 L N 3.841 124.906 121.223 -0.262 0.000 2.513 213 L HA 0.270 4.676 4.340 0.111 0.000 0.272 213 L C -0.428 176.224 176.870 -0.363 0.000 1.187 213 L CA 0.442 54.861 54.840 -0.701 0.000 0.895 213 L CB 0.566 42.328 42.059 -0.496 0.000 1.147 213 L HN 0.968 nan 8.230 nan 0.000 0.483 214 L N 4.520 125.439 121.223 -0.507 0.000 2.435 214 L HA 0.279 4.686 4.340 0.111 0.000 0.195 214 L C -0.334 176.095 176.870 -0.735 0.000 1.072 214 L CA 0.150 54.596 54.840 -0.656 0.000 0.833 214 L CB 0.024 41.500 42.059 -0.972 0.000 1.081 214 L HN 0.427 nan 8.230 nan 0.000 0.485 215 F N 0.587 120.477 119.950 -0.100 0.000 2.500 215 F HA 0.441 5.037 4.527 0.115 0.000 0.349 215 F C -2.478 173.297 175.800 -0.042 0.000 1.127 215 F CA -3.179 54.791 58.000 -0.050 0.000 0.998 215 F CB 0.274 39.258 39.000 -0.026 0.000 1.237 215 F HN -0.261 nan 8.300 nan 0.000 0.439 216 P HA 0.299 nan 4.420 nan 0.000 0.275 216 P C -1.004 176.376 177.300 0.134 0.000 1.227 216 P CA -0.096 63.073 63.100 0.114 0.000 0.781 216 P CB 1.018 32.791 31.700 0.121 0.000 0.906 217 D N 0.000 120.478 120.400 0.130 0.000 6.856 217 D HA 0.000 4.707 4.640 0.111 0.000 0.175 217 D CA 0.000 54.068 54.000 0.113 0.000 0.868 217 D CB 0.000 40.861 40.800 0.102 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683