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 1v83_1_A DATA FIRST_RESID 83 DATA SEQUENCE LPTIHVVTPT YSRPVQKAEL TRMANTLLHV PNLHWLVVED APRRTPLTAR DATA SEQUENCE LLRDTGLNYT HLHVETPRNY KLXXXXXXXR IPRGTMQRNL ALRWLRETFP DATA SEQUENCE RNSSQPGVVY FADDDNTYSL ELFEEMRSTR RVSVWPVAFV GGLRYEAPRV DATA SEQUENCE NGAGKVVRWK TVFDPHRPFA IDMAGFAVNL RLILQRSQAY FKLRGVKGGY DATA SEQUENCE QESSLLRELV TLNDLEPKAA NCTKILVWHT RTEKPVLVNE GKKGFTDPSV DATA SEQUENCE EI 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 83 L HA 0.000 nan 4.340 nan 0.000 0.249 83 L C 0.000 176.867 176.870 -0.005 0.000 1.165 83 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 83 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 84 P HA 0.164 nan 4.420 nan 0.000 0.265 84 P C -0.535 176.749 177.300 -0.027 0.000 1.187 84 P CA 0.239 63.336 63.100 -0.005 0.000 0.766 84 P CB 0.417 32.120 31.700 0.005 0.000 0.820 85 T N 3.620 118.143 114.554 -0.051 0.000 2.832 85 T HA 0.321 4.675 4.350 0.006 0.000 0.296 85 T C 0.520 175.099 174.700 -0.202 0.000 0.968 85 T CA -0.046 61.969 62.100 -0.142 0.000 1.107 85 T CB -0.050 68.691 68.868 -0.211 0.000 0.916 85 T HN 0.192 nan 8.240 nan 0.000 0.517 86 I N 4.318 124.784 120.570 -0.174 0.000 2.312 86 I HA 0.190 4.364 4.170 0.006 0.000 0.290 86 I C 0.350 176.390 176.117 -0.128 0.000 1.008 86 I CA -0.704 60.546 61.300 -0.083 0.000 1.226 86 I CB 0.580 38.589 38.000 0.015 0.000 1.371 86 I HN 0.521 nan 8.210 nan 0.000 0.468 87 H N 6.460 125.612 119.070 0.136 0.000 2.820 87 H HA 0.240 4.800 4.556 0.006 0.000 0.278 87 H C -0.483 174.898 175.328 0.088 0.000 1.142 87 H CA -0.385 55.762 56.048 0.166 0.000 1.346 87 H CB 1.166 31.056 29.762 0.214 0.000 1.438 87 H HN 0.223 nan 8.280 nan 0.000 0.473 88 V N 5.415 125.424 119.914 0.159 0.000 2.368 88 V HA 0.038 4.162 4.120 0.006 0.000 0.266 88 V C 0.539 176.734 176.094 0.168 0.000 1.045 88 V CA -0.594 61.801 62.300 0.159 0.000 0.899 88 V CB 1.189 33.081 31.823 0.115 0.000 1.006 88 V HN 0.412 nan 8.190 nan 0.000 0.470 89 V N 4.914 124.844 119.914 0.028 0.000 2.385 89 V HA 0.345 4.469 4.120 0.006 0.000 0.269 89 V C 0.466 176.640 176.094 0.133 0.000 1.043 89 V CA 0.001 62.341 62.300 0.066 0.000 0.906 89 V CB 1.267 33.126 31.823 0.060 0.000 0.995 89 V HN 0.935 nan 8.190 nan 0.000 0.467 90 T N 8.200 122.826 114.554 0.119 0.000 2.892 90 T HA 0.379 4.732 4.350 0.006 0.000 0.311 90 T C -2.656 172.072 174.700 0.047 0.000 1.033 90 T CA -1.034 61.145 62.100 0.131 0.000 0.991 90 T CB 1.783 70.822 68.868 0.286 0.000 0.981 90 T HN 0.447 nan 8.240 nan 0.000 0.457 91 P HA 0.437 nan 4.420 nan 0.000 0.278 91 P C -0.453 176.899 177.300 0.087 0.000 1.238 91 P CA -0.206 62.932 63.100 0.064 0.000 0.794 91 P CB 1.332 33.065 31.700 0.055 0.000 0.955 92 T N 1.723 116.335 114.554 0.097 0.000 2.853 92 T HA 0.653 5.007 4.350 0.006 0.000 0.311 92 T C -1.768 173.073 174.700 0.236 0.000 1.307 92 T CA -0.576 61.616 62.100 0.152 0.000 1.019 92 T CB 0.853 69.730 68.868 0.015 0.000 1.264 92 T HN 0.444 nan 8.240 nan 0.000 0.497 93 Y N -0.503 119.793 120.300 -0.007 0.000 2.588 93 Y HA 0.775 5.329 4.550 0.006 0.000 0.343 93 Y C -0.463 175.433 175.900 -0.007 0.000 1.065 93 Y CA -1.207 56.892 58.100 -0.002 0.000 1.038 93 Y CB 1.066 39.529 38.460 0.006 0.000 1.297 93 Y HN 0.436 nan 8.280 nan 0.000 0.467 94 S N 4.741 120.402 115.700 -0.065 0.000 2.488 94 S HA 0.500 4.974 4.470 0.006 0.000 0.278 94 S C -0.441 174.008 174.600 -0.252 0.000 1.259 94 S CA -0.639 57.469 58.200 -0.154 0.000 1.061 94 S CB -0.048 63.125 63.200 -0.045 0.000 0.910 94 S HN 0.730 nan 8.310 nan 0.000 0.491 95 R N 3.085 123.399 120.500 -0.310 0.000 2.709 95 R HA 0.298 4.642 4.340 0.006 0.000 0.270 95 R C -3.313 172.883 176.300 -0.174 0.000 1.038 95 R CA -1.532 54.421 56.100 -0.245 0.000 0.872 95 R CB -0.578 29.500 30.300 -0.370 0.000 1.259 95 R HN 0.250 nan 8.270 nan 0.000 0.473 96 P HA -0.241 nan 4.420 nan 0.000 0.221 96 P C 1.340 178.596 177.300 -0.074 0.000 1.160 96 P CA 2.601 65.660 63.100 -0.069 0.000 0.933 96 P CB 0.067 31.742 31.700 -0.041 0.000 0.793 97 V N -2.584 117.281 119.914 -0.082 0.000 3.573 97 V HA -0.072 4.052 4.120 0.006 0.000 0.270 97 V C 2.178 178.223 176.094 -0.081 0.000 1.221 97 V CA 1.040 63.300 62.300 -0.065 0.000 1.163 97 V CB -1.293 30.504 31.823 -0.044 0.000 0.847 97 V HN 0.129 nan 8.190 nan 0.000 0.468 98 Q N 1.440 121.161 119.800 -0.131 0.000 2.030 98 Q HA -0.307 4.036 4.340 0.006 0.000 0.204 98 Q C 2.372 178.329 176.000 -0.073 0.000 0.986 98 Q CA 2.600 58.323 55.803 -0.134 0.000 0.843 98 Q CB -0.200 28.424 28.738 -0.190 0.000 0.904 98 Q HN 0.738 nan 8.270 nan 0.000 0.420 99 K N -0.452 119.909 120.400 -0.066 0.000 2.063 99 K HA -0.178 4.145 4.320 0.006 0.000 0.208 99 K C 1.962 178.551 176.600 -0.019 0.000 1.048 99 K CA 1.256 57.516 56.287 -0.044 0.000 0.928 99 K CB -0.250 32.224 32.500 -0.043 0.000 0.713 99 K HN 0.315 nan 8.250 nan 0.000 0.442 100 A N 1.398 124.206 122.820 -0.019 0.000 1.902 100 A HA -0.171 4.153 4.320 0.006 0.000 0.217 100 A C 1.904 179.498 177.584 0.016 0.000 1.181 100 A CA 1.552 53.587 52.037 -0.004 0.000 0.623 100 A CB -0.428 18.566 19.000 -0.009 0.000 0.818 100 A HN 0.341 nan 8.150 nan 0.000 0.443 101 E N 0.208 120.419 120.200 0.017 0.000 2.051 101 E HA -0.161 4.193 4.350 0.006 0.000 0.192 101 E C 2.072 178.731 176.600 0.099 0.000 0.991 101 E CA 1.156 57.587 56.400 0.053 0.000 0.799 101 E CB -0.498 29.230 29.700 0.045 0.000 0.748 101 E HN 0.682 nan 8.360 nan 0.000 0.449 102 L N 0.718 121.997 121.223 0.093 0.000 2.141 102 L HA -0.125 4.219 4.340 0.006 0.000 0.209 102 L C 2.511 179.476 176.870 0.159 0.000 1.094 102 L CA 1.111 56.057 54.840 0.176 0.000 0.763 102 L CB -0.589 41.517 42.059 0.078 0.000 0.908 102 L HN 0.116 nan 8.230 nan 0.000 0.437 103 T N 0.061 114.659 114.554 0.073 0.000 2.701 103 T HA -0.159 4.194 4.350 0.006 0.000 0.263 103 T C 1.886 176.606 174.700 0.033 0.000 1.040 103 T CA 1.552 63.677 62.100 0.042 0.000 1.147 103 T CB -0.162 68.715 68.868 0.015 0.000 0.865 103 T HN 0.456 nan 8.240 nan 0.000 0.426 104 R N 0.834 121.358 120.500 0.040 0.000 2.189 104 R HA 0.180 4.524 4.340 0.006 0.000 0.218 104 R C 2.413 178.740 176.300 0.045 0.000 1.074 104 R CA 0.988 57.109 56.100 0.036 0.000 0.991 104 R CB -0.517 29.807 30.300 0.039 0.000 0.883 104 R HN 0.348 nan 8.270 nan 0.000 0.457 105 M N 1.137 120.776 119.600 0.065 0.000 2.156 105 M HA 0.031 4.515 4.480 0.006 0.000 0.264 105 M C 2.281 178.474 176.300 -0.178 0.000 1.067 105 M CA 1.686 57.005 55.300 0.030 0.000 1.131 105 M CB -0.050 32.624 32.600 0.123 0.000 1.368 105 M HN 0.333 nan 8.290 nan 0.000 0.416 106 A N 0.769 123.501 122.820 -0.145 0.000 1.902 106 A HA -0.210 4.113 4.320 0.006 0.000 0.217 106 A C 1.694 179.156 177.584 -0.202 0.000 1.181 106 A CA 2.201 54.096 52.037 -0.237 0.000 0.623 106 A CB -1.317 17.683 19.000 0.000 0.000 0.818 106 A HN 0.750 nan 8.150 nan 0.000 0.443 107 N N -1.038 117.595 118.700 -0.112 0.000 2.272 107 N HA -0.116 4.628 4.740 0.006 0.000 0.185 107 N C 1.508 176.952 175.510 -0.110 0.000 1.014 107 N CA 1.563 54.547 53.050 -0.111 0.000 0.870 107 N CB -0.129 38.337 38.487 -0.034 0.000 0.975 107 N HN 0.484 nan 8.380 nan 0.000 0.433 108 T N 0.890 115.411 114.554 -0.055 0.000 2.814 108 T HA 0.022 4.376 4.350 0.006 0.000 0.254 108 T C 1.762 176.393 174.700 -0.114 0.000 1.037 108 T CA 0.368 62.495 62.100 0.047 0.000 1.143 108 T CB -0.065 68.876 68.868 0.122 0.000 0.866 108 T HN -0.000 nan 8.240 nan 0.000 0.431 109 L N 1.255 122.280 121.223 -0.332 0.000 2.127 109 L HA 0.052 4.396 4.340 0.006 0.000 0.211 109 L C 2.199 178.832 176.870 -0.396 0.000 1.089 109 L CA 1.249 55.770 54.840 -0.531 0.000 0.757 109 L CB -1.088 40.501 42.059 -0.783 0.000 0.899 109 L HN 0.270 nan 8.230 nan 0.000 0.434 110 L N -1.637 119.380 121.223 -0.342 0.000 2.261 110 L HA -0.260 4.084 4.340 0.006 0.000 0.216 110 L C 2.128 178.821 176.870 -0.296 0.000 1.114 110 L CA 1.011 55.666 54.840 -0.309 0.000 0.777 110 L CB -0.504 41.357 42.059 -0.330 0.000 0.910 110 L HN 0.413 nan 8.230 nan 0.000 0.440 111 H N -2.043 116.937 119.070 -0.150 0.000 2.535 111 H HA 0.082 4.642 4.556 0.006 0.000 0.273 111 H C 0.344 175.590 175.328 -0.136 0.000 0.983 111 H CA -0.279 55.701 56.048 -0.112 0.000 1.238 111 H CB 0.318 30.032 29.762 -0.079 0.000 1.412 111 H HN 0.011 nan 8.280 nan 0.000 0.562 112 V N 4.749 124.587 119.914 -0.127 0.000 2.385 112 V HA 0.139 4.263 4.120 0.006 0.000 0.269 112 V C -1.806 174.199 176.094 -0.148 0.000 1.043 112 V CA -1.769 60.416 62.300 -0.192 0.000 0.906 112 V CB 0.982 32.519 31.823 -0.476 0.000 0.995 112 V HN 0.143 nan 8.190 nan 0.000 0.467 113 P HA 0.223 nan 4.420 nan 0.000 0.274 113 P C -0.230 177.032 177.300 -0.065 0.000 1.231 113 P CA -0.319 62.746 63.100 -0.059 0.000 0.790 113 P CB 0.374 32.055 31.700 -0.032 0.000 0.951 114 N N -1.014 117.659 118.700 -0.045 0.000 2.705 114 N HA -0.200 4.544 4.740 0.006 0.000 0.255 114 N C -0.614 174.855 175.510 -0.067 0.000 1.008 114 N CA 0.753 53.778 53.050 -0.041 0.000 0.742 114 N CB -1.741 36.726 38.487 -0.035 0.000 0.906 114 N HN 0.489 nan 8.380 nan 0.000 0.541 115 L N 0.648 121.831 121.223 -0.068 0.000 2.341 115 L HA 0.517 4.861 4.340 0.006 0.000 0.278 115 L C -0.341 176.549 176.870 0.034 0.000 1.005 115 L CA -1.063 53.724 54.840 -0.087 0.000 0.818 115 L CB 1.186 43.120 42.059 -0.208 0.000 1.259 115 L HN 0.282 nan 8.230 nan 0.000 0.418 116 H N 4.608 123.645 119.070 -0.055 0.000 2.595 116 H HA 0.262 4.822 4.556 0.006 0.000 0.313 116 H C -1.655 173.802 175.328 0.214 0.000 1.023 116 H CA -0.454 55.644 56.048 0.085 0.000 1.218 116 H CB 0.721 30.542 29.762 0.099 0.000 1.403 116 H HN 0.622 nan 8.280 nan 0.000 0.477 117 W N 7.179 128.353 121.300 -0.211 0.000 2.387 117 W HA 0.277 4.940 4.660 0.006 0.000 0.310 117 W C -1.224 175.074 176.519 -0.368 0.000 1.181 117 W CA -1.302 55.903 57.345 -0.233 0.000 1.333 117 W CB 0.235 29.634 29.460 -0.102 0.000 1.286 117 W HN 0.545 nan 8.180 nan 0.000 0.455 118 L N 8.130 129.227 121.223 -0.209 0.000 2.315 118 L HA 0.313 4.657 4.340 0.006 0.000 0.278 118 L C -0.644 176.041 176.870 -0.308 0.000 1.088 118 L CA -0.421 54.214 54.840 -0.343 0.000 0.899 118 L CB 0.380 42.288 42.059 -0.252 0.000 1.277 118 L HN 0.067 nan 8.230 nan 0.000 0.431 119 V N 5.488 125.127 119.914 -0.458 0.000 2.406 119 V HA 0.321 4.444 4.120 0.006 0.000 0.272 119 V C -0.034 175.940 176.094 -0.199 0.000 1.043 119 V CA -0.514 61.486 62.300 -0.499 0.000 0.915 119 V CB 1.458 32.782 31.823 -0.832 0.000 0.988 119 V HN 0.351 nan 8.190 nan 0.000 0.466 120 V N 5.246 125.098 119.914 -0.103 0.000 2.326 120 V HA 0.326 4.450 4.120 0.006 0.000 0.281 120 V C 0.239 176.360 176.094 0.045 0.000 1.015 120 V CA -0.728 61.576 62.300 0.006 0.000 0.823 120 V CB 1.129 32.969 31.823 0.028 0.000 1.009 120 V HN 0.873 nan 8.190 nan 0.000 0.436 121 E N 2.654 122.918 120.200 0.107 0.000 2.338 121 E HA 0.102 4.456 4.350 0.006 0.000 0.272 121 E C -0.417 176.257 176.600 0.124 0.000 1.029 121 E CA -0.290 56.179 56.400 0.115 0.000 0.872 121 E CB 1.072 30.865 29.700 0.156 0.000 1.015 121 E HN 0.596 nan 8.360 nan 0.000 0.417 122 D N 2.570 123.040 120.400 0.117 0.000 2.563 122 D HA 0.330 4.974 4.640 0.006 0.000 0.222 122 D C -1.336 175.023 176.300 0.098 0.000 1.145 122 D CA -0.120 53.940 54.000 0.099 0.000 1.001 122 D CB -0.238 40.613 40.800 0.086 0.000 1.049 122 D HN 0.467 nan 8.370 nan 0.000 0.515 123 A N 3.467 126.344 122.820 0.095 0.000 2.601 123 A HA 0.524 4.848 4.320 0.006 0.000 0.291 123 A C -2.360 175.264 177.584 0.067 0.000 1.075 123 A CA -0.919 51.154 52.037 0.059 0.000 0.671 123 A CB 1.488 20.506 19.000 0.031 0.000 1.277 123 A HN 0.156 nan 8.150 nan 0.000 0.417 124 P HA -0.001 nan 4.420 nan 0.000 0.223 124 P C 0.125 177.372 177.300 -0.088 0.000 1.151 124 P CA 1.030 64.142 63.100 0.021 0.000 0.787 124 P CB 0.294 31.989 31.700 -0.007 0.000 0.788 125 R N -0.899 119.434 120.500 -0.279 0.000 2.716 125 R HA 0.327 4.670 4.340 0.006 0.000 0.271 125 R C -0.141 175.838 176.300 -0.535 0.000 1.028 125 R CA -0.939 54.780 56.100 -0.635 0.000 0.883 125 R CB 1.221 31.333 30.300 -0.313 0.000 1.250 125 R HN -0.023 nan 8.270 nan 0.000 0.465 126 R N 0.866 120.998 120.500 -0.614 0.000 2.458 126 R HA 0.093 4.437 4.340 0.006 0.000 0.303 126 R C 0.399 176.635 176.300 -0.107 0.000 1.013 126 R CA 0.287 56.191 56.100 -0.326 0.000 1.026 126 R CB 0.006 30.010 30.300 -0.492 0.000 0.948 126 R HN 0.607 nan 8.270 nan 0.000 0.417 127 T N 0.486 115.049 114.554 0.015 0.000 2.910 127 T HA 0.175 4.529 4.350 0.006 0.000 0.293 127 T C -1.794 172.924 174.700 0.030 0.000 1.015 127 T CA -1.904 60.198 62.100 0.004 0.000 1.094 127 T CB 1.545 70.410 68.868 -0.004 0.000 0.968 127 T HN 0.246 nan 8.240 nan 0.000 0.521 128 P HA -0.014 nan 4.420 nan 0.000 0.217 128 P C 1.778 179.070 177.300 -0.014 0.000 1.150 128 P CA 0.352 63.452 63.100 0.001 0.000 0.832 128 P CB 0.011 31.704 31.700 -0.011 0.000 0.787 129 L N -0.896 120.310 121.223 -0.029 0.000 1.989 129 L HA -0.199 4.144 4.340 0.006 0.000 0.211 129 L C 1.939 178.757 176.870 -0.086 0.000 1.071 129 L CA 2.158 56.967 54.840 -0.052 0.000 0.749 129 L CB -1.127 40.899 42.059 -0.055 0.000 0.890 129 L HN -0.001 nan 8.230 nan 0.000 0.431 130 T N -0.077 114.415 114.554 -0.104 0.000 2.821 130 T HA -0.065 4.289 4.350 0.006 0.000 0.267 130 T C 1.889 176.416 174.700 -0.287 0.000 1.046 130 T CA 1.027 62.988 62.100 -0.232 0.000 1.139 130 T CB -0.348 68.346 68.868 -0.290 0.000 0.871 130 T HN 0.557 nan 8.240 nan 0.000 0.454 131 A N 1.795 124.573 122.820 -0.070 0.000 1.883 131 A HA -0.129 4.195 4.320 0.006 0.000 0.217 131 A C 2.319 179.869 177.584 -0.057 0.000 1.186 131 A CA 1.772 53.828 52.037 0.031 0.000 0.624 131 A CB -0.579 18.508 19.000 0.145 0.000 0.822 131 A HN 0.383 nan 8.150 nan 0.000 0.444 132 R N -0.760 119.709 120.500 -0.052 0.000 2.066 132 R HA -0.043 4.300 4.340 0.006 0.000 0.232 132 R C 2.216 178.461 176.300 -0.091 0.000 1.131 132 R CA 1.440 57.511 56.100 -0.049 0.000 0.955 132 R CB -0.394 29.886 30.300 -0.033 0.000 0.851 132 R HN 0.568 nan 8.270 nan 0.000 0.432 133 L N 0.855 122.003 121.223 -0.126 0.000 2.012 133 L HA -0.195 4.149 4.340 0.006 0.000 0.210 133 L C 2.081 178.833 176.870 -0.196 0.000 1.073 133 L CA 1.464 56.224 54.840 -0.133 0.000 0.748 133 L CB -0.219 41.761 42.059 -0.131 0.000 0.891 133 L HN 0.272 nan 8.230 nan 0.000 0.431 134 L N -0.380 120.621 121.223 -0.370 0.000 2.046 134 L HA -0.226 4.118 4.340 0.006 0.000 0.208 134 L C 2.905 179.445 176.870 -0.550 0.000 1.077 134 L CA 1.378 55.821 54.840 -0.662 0.000 0.747 134 L CB -0.744 40.570 42.059 -1.243 0.000 0.896 134 L HN 0.380 nan 8.230 nan 0.000 0.432 135 R N 0.477 120.812 120.500 -0.275 0.000 2.081 135 R HA -0.175 4.168 4.340 0.006 0.000 0.235 135 R C 1.496 177.810 176.300 0.024 0.000 1.131 135 R CA 1.936 58.047 56.100 0.018 0.000 0.960 135 R CB -0.271 30.071 30.300 0.070 0.000 0.856 135 R HN 0.354 nan 8.270 nan 0.000 0.436 136 D N -0.055 120.329 120.400 -0.026 0.000 2.312 136 D HA -0.083 4.561 4.640 0.006 0.000 0.211 136 D C 1.789 178.085 176.300 -0.006 0.000 0.964 136 D CA 1.608 55.602 54.000 -0.009 0.000 0.877 136 D CB -0.071 40.717 40.800 -0.019 0.000 0.924 136 D HN 0.475 nan 8.370 nan 0.000 0.515 137 T N -2.441 112.102 114.554 -0.017 0.000 2.821 137 T HA 0.041 4.395 4.350 0.006 0.000 0.267 137 T C 1.881 176.591 174.700 0.017 0.000 1.046 137 T CA 1.500 63.599 62.100 -0.002 0.000 1.139 137 T CB -0.195 68.685 68.868 0.020 0.000 0.871 137 T HN 0.219 nan 8.240 nan 0.000 0.454 138 G N 0.977 109.813 108.800 0.060 0.000 2.175 138 G HA2 -0.187 3.777 3.960 0.006 0.000 0.244 138 G HA3 -0.187 3.777 3.960 0.006 0.000 0.244 138 G C -0.034 174.927 174.900 0.102 0.000 0.982 138 G CA 0.121 45.266 45.100 0.075 0.000 0.641 138 G HN 0.654 nan 8.290 nan 0.000 0.527 139 L N 0.569 121.878 121.223 0.142 0.000 2.453 139 L HA 0.304 4.648 4.340 0.006 0.000 0.261 139 L C 1.100 178.156 176.870 0.309 0.000 1.179 139 L CA -0.552 54.393 54.840 0.174 0.000 0.813 139 L CB 0.770 42.941 42.059 0.186 0.000 1.110 139 L HN 0.346 nan 8.230 nan 0.000 0.466 140 N N 1.081 119.924 118.700 0.239 0.000 2.430 140 N HA 0.255 4.998 4.740 0.006 0.000 0.265 140 N C -1.446 174.299 175.510 0.391 0.000 1.100 140 N CA -0.381 52.813 53.050 0.241 0.000 0.961 140 N CB 0.556 39.153 38.487 0.183 0.000 1.075 140 N HN 0.470 nan 8.380 nan 0.000 0.478 141 Y N -0.097 120.340 120.300 0.229 0.000 2.670 141 Y HA 0.513 5.066 4.550 0.006 0.000 0.334 141 Y C -1.565 174.432 175.900 0.162 0.000 1.185 141 Y CA -0.981 57.216 58.100 0.161 0.000 1.053 141 Y CB 1.284 39.781 38.460 0.061 0.000 1.298 141 Y HN 0.121 nan 8.280 nan 0.000 0.459 142 T N 1.599 116.219 114.554 0.109 0.000 2.890 142 T HA 0.214 4.568 4.350 0.006 0.000 0.295 142 T C -1.798 172.929 174.700 0.046 0.000 0.993 142 T CA -0.541 61.552 62.100 -0.013 0.000 0.979 142 T CB 0.199 68.930 68.868 -0.229 0.000 0.967 142 T HN 0.836 nan 8.240 nan 0.000 0.441 143 H N 4.974 124.076 119.070 0.053 0.000 2.690 143 H HA 0.592 5.152 4.556 0.006 0.000 0.289 143 H C -0.636 174.678 175.328 -0.023 0.000 1.089 143 H CA -0.689 55.373 56.048 0.024 0.000 1.299 143 H CB 0.360 30.203 29.762 0.134 0.000 1.405 143 H HN 0.405 nan 8.280 nan 0.000 0.463 144 L N 4.030 125.311 121.223 0.098 0.000 2.299 144 L HA 0.470 4.814 4.340 0.006 0.000 0.268 144 L C -0.702 176.229 176.870 0.102 0.000 1.012 144 L CA -1.129 53.703 54.840 -0.014 0.000 0.816 144 L CB 1.883 43.864 42.059 -0.129 0.000 1.355 144 L HN 0.809 nan 8.230 nan 0.000 0.457 145 H N -1.527 117.530 119.070 -0.021 0.000 3.094 145 H HA 0.724 5.284 4.556 0.006 0.000 0.346 145 H C -1.831 173.503 175.328 0.010 0.000 1.238 145 H CA -0.895 55.152 56.048 -0.002 0.000 1.209 145 H CB 1.551 31.291 29.762 -0.037 0.000 1.911 145 H HN 0.387 nan 8.280 nan 0.000 0.540 146 V N 1.709 121.672 119.914 0.081 0.000 2.882 146 V HA 0.290 4.413 4.120 0.006 0.000 0.295 146 V C -1.125 175.017 176.094 0.080 0.000 1.273 146 V CA -0.511 61.816 62.300 0.044 0.000 0.949 146 V CB 1.826 33.653 31.823 0.006 0.000 1.071 146 V HN 1.032 nan 8.190 nan 0.000 0.432 147 E N 3.353 123.592 120.200 0.067 0.000 2.227 147 E HA 0.414 4.768 4.350 0.006 0.000 0.282 147 E C -0.595 175.995 176.600 -0.016 0.000 1.015 147 E CA -0.430 55.989 56.400 0.032 0.000 0.823 147 E CB 1.351 31.061 29.700 0.017 0.000 1.081 147 E HN 0.751 nan 8.360 nan 0.000 0.396 148 T N 7.010 121.556 114.554 -0.014 0.000 2.738 148 T HA 0.177 4.531 4.350 0.006 0.000 0.293 148 T C -2.376 172.239 174.700 -0.141 0.000 0.913 148 T CA -1.138 60.945 62.100 -0.029 0.000 1.103 148 T CB 0.706 69.590 68.868 0.026 0.000 0.880 148 T HN 0.387 nan 8.240 nan 0.000 0.526 149 P HA -0.034 nan 4.420 nan 0.000 0.259 149 P C 0.769 177.904 177.300 -0.276 0.000 1.155 149 P CA 0.194 62.996 63.100 -0.497 0.000 0.759 149 P CB 0.485 31.478 31.700 -1.178 0.000 0.753 150 R N 3.145 123.555 120.500 -0.150 0.000 2.119 150 R HA -0.290 4.053 4.340 0.006 0.000 0.246 150 R C 1.945 178.230 176.300 -0.026 0.000 1.146 150 R CA 2.199 58.262 56.100 -0.062 0.000 0.962 150 R CB -0.759 29.515 30.300 -0.043 0.000 0.863 150 R HN 0.538 nan 8.270 nan 0.000 0.442 151 N N 0.386 119.060 118.700 -0.043 0.000 2.061 151 N HA -0.210 4.533 4.740 0.006 0.000 0.193 151 N C 1.459 177.084 175.510 0.192 0.000 1.030 151 N CA 1.521 54.606 53.050 0.059 0.000 0.856 151 N CB -0.213 38.318 38.487 0.073 0.000 1.023 151 N HN 0.388 nan 8.380 nan 0.000 0.424 152 Y N -0.409 119.887 120.300 -0.008 0.000 2.403 152 Y HA -0.079 4.475 4.550 0.006 0.000 0.291 152 Y C 1.671 177.560 175.900 -0.019 0.000 1.143 152 Y CA 0.393 58.486 58.100 -0.012 0.000 1.257 152 Y CB 0.097 38.549 38.460 -0.013 0.000 0.984 152 Y HN 0.134 nan 8.280 nan 0.000 0.550 153 K N 0.114 120.591 120.400 0.129 0.000 2.393 153 K HA 0.150 4.474 4.320 0.006 0.000 0.193 153 K C 0.283 176.906 176.600 0.039 0.000 1.026 153 K CA 0.064 56.384 56.287 0.055 0.000 1.064 153 K CB 0.373 32.885 32.500 0.019 0.000 0.833 153 K HN 0.195 nan 8.250 nan 0.000 0.521 163 I N 2.989 123.534 120.570 -0.041 0.000 2.420 163 I HA 0.344 4.518 4.170 0.006 0.000 0.282 163 I C -2.069 174.029 176.117 -0.032 0.000 1.019 163 I CA -2.194 59.081 61.300 -0.042 0.000 1.130 163 I CB 1.874 39.842 38.000 -0.054 0.000 1.262 163 I HN 0.099 nan 8.210 nan 0.000 0.454 164 P HA 0.065 nan 4.420 nan 0.000 0.265 164 P C -0.474 176.786 177.300 -0.066 0.000 1.187 164 P CA -0.267 62.803 63.100 -0.049 0.000 0.766 164 P CB 0.404 32.068 31.700 -0.061 0.000 0.820 165 R N 2.183 122.639 120.500 -0.074 0.000 2.570 165 R HA 0.240 4.584 4.340 0.006 0.000 0.277 165 R C 1.439 177.679 176.300 -0.101 0.000 1.039 165 R CA 0.805 56.845 56.100 -0.099 0.000 1.065 165 R CB -0.776 29.455 30.300 -0.114 0.000 0.964 165 R HN 0.914 nan 8.270 nan 0.000 0.428 166 G N 2.053 110.797 108.800 -0.093 0.000 2.184 166 G HA2 -0.356 3.608 3.960 0.006 0.000 0.264 166 G HA3 -0.356 3.608 3.960 0.006 0.000 0.264 166 G C 1.056 175.904 174.900 -0.086 0.000 0.975 166 G CA 0.868 45.926 45.100 -0.070 0.000 0.642 166 G HN 0.581 nan 8.290 nan 0.000 0.536 167 T N 0.891 115.386 114.554 -0.098 0.000 2.607 167 T HA -0.130 4.224 4.350 0.006 0.000 0.267 167 T C 2.501 177.205 174.700 0.007 0.000 1.049 167 T CA 1.845 63.886 62.100 -0.099 0.000 1.162 167 T CB -0.237 68.602 68.868 -0.049 0.000 0.863 167 T HN 0.422 nan 8.240 nan 0.000 0.424 168 M N 0.529 120.156 119.600 0.045 0.000 2.213 168 M HA -0.145 4.339 4.480 0.006 0.000 0.263 168 M C 2.464 178.817 176.300 0.089 0.000 1.062 168 M CA 1.424 56.773 55.300 0.082 0.000 1.105 168 M CB -0.343 32.313 32.600 0.092 0.000 1.385 168 M HN 0.175 nan 8.290 nan 0.000 0.417 169 Q N -0.072 119.769 119.800 0.067 0.000 2.083 169 Q HA -0.051 4.293 4.340 0.006 0.000 0.198 169 Q C 1.954 178.036 176.000 0.137 0.000 0.969 169 Q CA 1.368 57.222 55.803 0.084 0.000 0.838 169 Q CB -0.199 28.575 28.738 0.060 0.000 0.900 169 Q HN 0.438 nan 8.270 nan 0.000 0.436 170 R N 0.064 120.639 120.500 0.124 0.000 2.075 170 R HA -0.023 4.321 4.340 0.006 0.000 0.232 170 R C 1.868 178.400 176.300 0.386 0.000 1.126 170 R CA 1.383 57.629 56.100 0.243 0.000 0.963 170 R CB -0.356 29.907 30.300 -0.062 0.000 0.858 170 R HN 0.397 nan 8.270 nan 0.000 0.435 171 N N 0.635 119.543 118.700 0.347 0.000 2.166 171 N HA -0.156 4.588 4.740 0.006 0.000 0.186 171 N C 1.729 177.475 175.510 0.393 0.000 1.019 171 N CA 0.472 53.797 53.050 0.458 0.000 0.856 171 N CB -0.025 38.662 38.487 0.334 0.000 0.993 171 N HN 0.031 nan 8.380 nan 0.000 0.426 172 L N 1.180 122.560 121.223 0.260 0.000 2.046 172 L HA -0.074 4.270 4.340 0.006 0.000 0.208 172 L C 2.170 179.220 176.870 0.299 0.000 1.077 172 L CA 1.324 56.297 54.840 0.222 0.000 0.747 172 L CB -0.522 41.615 42.059 0.130 0.000 0.896 172 L HN 0.071 nan 8.230 nan 0.000 0.432 173 A N -0.716 122.288 122.820 0.306 0.000 1.898 173 A HA -0.151 4.173 4.320 0.006 0.000 0.216 173 A C 2.261 180.104 177.584 0.433 0.000 1.181 173 A CA 1.795 54.033 52.037 0.336 0.000 0.620 173 A CB -0.841 18.334 19.000 0.292 0.000 0.819 173 A HN 0.472 nan 8.150 nan 0.000 0.442 174 L N -1.132 120.357 121.223 0.443 0.000 2.042 174 L HA -0.203 4.140 4.340 0.006 0.000 0.210 174 L C 2.832 179.907 176.870 0.341 0.000 1.076 174 L CA 1.874 56.929 54.840 0.358 0.000 0.749 174 L CB -0.396 41.817 42.059 0.256 0.000 0.893 174 L HN 0.463 nan 8.230 nan 0.000 0.432 175 R N -0.749 120.029 120.500 0.463 0.000 2.075 175 R HA -0.239 4.104 4.340 0.006 0.000 0.232 175 R C 2.247 178.725 176.300 0.296 0.000 1.126 175 R CA 1.740 58.075 56.100 0.392 0.000 0.963 175 R CB -0.428 30.075 30.300 0.339 0.000 0.858 175 R HN 0.400 nan 8.270 nan 0.000 0.435 176 W N 1.024 122.419 121.300 0.158 0.000 2.358 176 W HA -0.165 4.499 4.660 0.006 0.000 0.303 176 W C 1.470 178.064 176.519 0.126 0.000 1.208 176 W CA 1.366 58.781 57.345 0.116 0.000 1.274 176 W CB -0.172 29.359 29.460 0.119 0.000 1.138 176 W HN 0.058 nan 8.180 nan 0.000 0.515 177 L N 0.267 121.759 121.223 0.448 0.000 2.046 177 L HA -0.191 4.153 4.340 0.006 0.000 0.208 177 L C 2.599 179.552 176.870 0.139 0.000 1.077 177 L CA 1.616 56.657 54.840 0.335 0.000 0.747 177 L CB -0.790 41.467 42.059 0.329 0.000 0.896 177 L HN -0.093 nan 8.230 nan 0.000 0.432 178 R N -0.219 120.344 120.500 0.105 0.000 2.148 178 R HA -0.118 4.226 4.340 0.006 0.000 0.227 178 R C 1.885 178.169 176.300 -0.026 0.000 1.103 178 R CA 0.921 57.054 56.100 0.055 0.000 0.983 178 R CB -0.066 30.279 30.300 0.075 0.000 0.874 178 R HN 0.435 nan 8.270 nan 0.000 0.451 179 E N -0.993 119.142 120.200 -0.108 0.000 2.442 179 E HA -0.005 4.349 4.350 0.006 0.000 0.195 179 E C 0.986 177.374 176.600 -0.353 0.000 1.030 179 E CA 0.765 57.055 56.400 -0.184 0.000 0.869 179 E CB 0.562 30.166 29.700 -0.160 0.000 0.857 179 E HN 0.223 nan 8.360 nan 0.000 0.505 180 T N -0.072 114.153 114.554 -0.549 0.000 3.042 180 T HA 0.114 4.468 4.350 0.006 0.000 0.245 180 T C 0.044 174.300 174.700 -0.740 0.000 1.029 180 T CA 0.326 61.925 62.100 -0.835 0.000 1.120 180 T CB 0.176 68.119 68.868 -1.541 0.000 0.917 180 T HN -0.075 nan 8.240 nan 0.000 0.467 181 F N 3.328 123.130 119.950 -0.246 0.000 2.426 181 F HA 0.409 4.940 4.527 0.006 0.000 0.348 181 F C -2.215 173.526 175.800 -0.097 0.000 1.124 181 F CA -3.040 54.875 58.000 -0.142 0.000 1.008 181 F CB 0.960 39.891 39.000 -0.114 0.000 1.139 181 F HN -0.135 nan 8.300 nan 0.000 0.452 182 P HA 0.030 nan 4.420 nan 0.000 0.267 182 P C 0.752 178.086 177.300 0.056 0.000 1.200 182 P CA -0.150 62.973 63.100 0.039 0.000 0.772 182 P CB 1.088 32.801 31.700 0.022 0.000 0.855 183 R N 2.721 123.240 120.500 0.032 0.000 2.134 183 R HA -0.203 4.140 4.340 0.006 0.000 0.248 183 R C 0.527 176.842 176.300 0.025 0.000 1.143 183 R CA 2.118 58.233 56.100 0.026 0.000 0.957 183 R CB -0.371 29.938 30.300 0.016 0.000 0.867 183 R HN 0.519 nan 8.270 nan 0.000 0.441 184 N N -0.160 118.555 118.700 0.024 0.000 2.714 184 N HA 0.042 4.786 4.740 0.006 0.000 0.298 184 N C 0.181 175.710 175.510 0.031 0.000 1.298 184 N CA -0.050 53.013 53.050 0.022 0.000 1.007 184 N CB 1.157 39.654 38.487 0.016 0.000 1.318 184 N HN 0.089 nan 8.380 nan 0.000 0.516 185 S N 0.225 115.953 115.700 0.047 0.000 2.400 185 S HA -0.165 4.309 4.470 0.006 0.000 0.232 185 S C 0.935 175.565 174.600 0.050 0.000 1.025 185 S CA 1.309 59.553 58.200 0.073 0.000 0.993 185 S CB -0.161 63.114 63.200 0.125 0.000 0.808 185 S HN 0.435 nan 8.310 nan 0.000 0.478 186 S N 0.137 115.854 115.700 0.028 0.000 3.445 186 S HA -0.234 4.239 4.470 0.006 0.000 0.319 186 S C -0.034 174.578 174.600 0.021 0.000 1.209 186 S CA 1.053 59.266 58.200 0.020 0.000 0.934 186 S CB -1.659 61.555 63.200 0.022 0.000 0.999 186 S HN 0.907 nan 8.310 nan 0.000 0.582 187 Q N 1.255 121.066 119.800 0.018 0.000 2.340 187 Q HA 0.415 4.759 4.340 0.006 0.000 0.259 187 Q C -2.755 173.235 176.000 -0.018 0.000 0.964 187 Q CA -2.200 53.614 55.803 0.017 0.000 0.900 187 Q CB 0.847 29.618 28.738 0.056 0.000 1.228 187 Q HN 0.066 nan 8.270 nan 0.000 0.449 188 P HA 0.140 nan 4.420 nan 0.000 0.260 188 P C -0.823 176.477 177.300 -0.001 0.000 1.185 188 P CA 0.222 63.323 63.100 0.001 0.000 0.763 188 P CB 0.700 32.406 31.700 0.009 0.000 0.776 189 G N 0.839 109.643 108.800 0.007 0.000 2.632 189 G HA2 0.548 4.512 3.960 0.006 0.000 0.292 189 G HA3 0.548 4.512 3.960 0.006 0.000 0.292 189 G C -1.950 173.001 174.900 0.085 0.000 1.465 189 G CA -0.424 44.709 45.100 0.055 0.000 0.824 189 G HN 0.373 nan 8.290 nan 0.000 0.509 190 V N -0.044 119.955 119.914 0.141 0.000 2.841 190 V HA 0.681 4.805 4.120 0.006 0.000 0.310 190 V C -0.459 175.749 176.094 0.190 0.000 1.090 190 V CA -0.739 61.644 62.300 0.137 0.000 0.930 190 V CB 2.106 33.993 31.823 0.107 0.000 1.014 190 V HN 0.720 nan 8.190 nan 0.000 0.425 191 V N 3.968 123.968 119.914 0.144 0.000 2.459 191 V HA 0.526 4.649 4.120 0.006 0.000 0.295 191 V C -1.258 174.843 176.094 0.012 0.000 1.029 191 V CA -0.699 61.636 62.300 0.059 0.000 0.874 191 V CB 1.613 33.414 31.823 -0.037 0.000 0.985 191 V HN 0.768 nan 8.190 nan 0.000 0.438 192 Y N 4.999 125.151 120.300 -0.247 0.000 2.373 192 Y HA 0.647 5.201 4.550 0.006 0.000 0.336 192 Y C -1.168 174.518 175.900 -0.357 0.000 0.979 192 Y CA -2.022 55.943 58.100 -0.226 0.000 1.080 192 Y CB 1.691 40.155 38.460 0.006 0.000 1.190 192 Y HN 0.539 nan 8.280 nan 0.000 0.446 193 F N 5.529 125.243 119.950 -0.393 0.000 2.368 193 F HA 0.625 5.155 4.527 0.006 0.000 0.362 193 F C 0.353 175.781 175.800 -0.619 0.000 1.137 193 F CA -0.481 57.315 58.000 -0.340 0.000 1.161 193 F CB 0.745 39.648 39.000 -0.160 0.000 1.265 193 F HN 0.642 nan 8.300 nan 0.000 0.530 194 A N 3.394 126.007 122.820 -0.345 0.000 2.277 194 A HA 0.473 4.796 4.320 0.006 0.000 0.318 194 A C -0.395 177.266 177.584 0.128 0.000 1.339 194 A CA -0.865 51.052 52.037 -0.201 0.000 0.875 194 A CB 0.093 18.880 19.000 -0.356 0.000 1.158 194 A HN 0.510 nan 8.150 nan 0.000 0.514 195 D N 1.596 122.115 120.400 0.199 0.000 2.382 195 D HA 0.107 4.751 4.640 0.006 0.000 0.240 195 D C 0.729 177.188 176.300 0.265 0.000 1.146 195 D CA 0.273 54.383 54.000 0.184 0.000 0.897 195 D CB 0.904 41.769 40.800 0.109 0.000 1.197 195 D HN 0.673 nan 8.370 nan 0.000 0.432 196 D N -0.364 120.167 120.400 0.219 0.000 2.363 196 D HA -0.127 4.517 4.640 0.006 0.000 0.226 196 D C 0.487 176.901 176.300 0.191 0.000 1.020 196 D CA 0.302 54.446 54.000 0.241 0.000 0.892 196 D CB -0.018 40.900 40.800 0.198 0.000 0.900 196 D HN 0.360 nan 8.370 nan 0.000 0.531 197 D N -0.968 119.512 120.400 0.133 0.000 2.441 197 D HA 0.002 4.645 4.640 0.006 0.000 0.210 197 D C 0.026 176.333 176.300 0.011 0.000 1.102 197 D CA -0.425 53.614 54.000 0.065 0.000 0.840 197 D CB -0.897 39.920 40.800 0.029 0.000 0.990 197 D HN 0.112 nan 8.370 nan 0.000 0.505 198 N N 0.010 118.699 118.700 -0.019 0.000 2.354 198 N HA 0.237 4.980 4.740 0.006 0.000 0.246 198 N C -0.554 174.796 175.510 -0.266 0.000 1.285 198 N CA 0.264 53.191 53.050 -0.205 0.000 0.925 198 N CB 0.653 38.891 38.487 -0.416 0.000 1.174 198 N HN -0.140 nan 8.380 nan 0.000 0.478 199 T N 1.244 115.651 114.554 -0.245 0.000 2.779 199 T HA 0.369 4.723 4.350 0.006 0.000 0.280 199 T C -1.213 173.443 174.700 -0.075 0.000 0.987 199 T CA -0.335 61.733 62.100 -0.053 0.000 0.966 199 T CB 0.214 69.114 68.868 0.055 0.000 0.933 199 T HN 0.244 nan 8.240 nan 0.000 0.442 200 Y N 1.201 121.698 120.300 0.329 0.000 2.409 200 Y HA 0.521 5.075 4.550 0.007 0.000 0.343 200 Y C 0.828 176.907 175.900 0.299 0.000 0.973 200 Y CA -1.165 57.108 58.100 0.288 0.000 1.064 200 Y CB 1.492 40.119 38.460 0.278 0.000 1.207 200 Y HN 0.665 nan 8.280 nan 0.000 0.452 201 S N 2.088 118.004 115.700 0.361 0.000 2.632 201 S HA 0.402 4.876 4.470 0.006 0.000 0.271 201 S C 0.705 175.429 174.600 0.207 0.000 1.260 201 S CA -0.766 57.598 58.200 0.274 0.000 1.010 201 S CB 0.827 64.154 63.200 0.211 0.000 0.965 201 S HN 0.773 nan 8.310 nan 0.000 0.534 202 L N 0.465 121.802 121.223 0.190 0.000 2.093 202 L HA -0.027 4.317 4.340 0.006 0.000 0.208 202 L C 2.865 179.808 176.870 0.123 0.000 1.085 202 L CA 1.456 56.433 54.840 0.228 0.000 0.755 202 L CB -0.641 41.469 42.059 0.085 0.000 0.904 202 L HN 0.878 nan 8.230 nan 0.000 0.435 203 E N 0.713 120.913 120.200 -0.000 0.000 2.160 203 E HA -0.271 4.083 4.350 0.006 0.000 0.195 203 E C 2.225 178.691 176.600 -0.223 0.000 0.991 203 E CA 0.952 57.300 56.400 -0.087 0.000 0.810 203 E CB 0.015 29.658 29.700 -0.095 0.000 0.742 203 E HN 0.308 nan 8.360 nan 0.000 0.466 204 L N 0.160 121.165 121.223 -0.363 0.000 2.013 204 L HA -0.201 4.143 4.340 0.006 0.000 0.212 204 L C 1.915 178.302 176.870 -0.805 0.000 1.073 204 L CA 1.790 56.189 54.840 -0.734 0.000 0.753 204 L CB -0.511 41.005 42.059 -0.905 0.000 0.890 204 L HN 0.146 nan 8.230 nan 0.000 0.432 205 F N -0.367 119.388 119.950 -0.325 0.000 2.234 205 F HA -0.135 4.396 4.527 0.007 0.000 0.299 205 F C 2.438 178.100 175.800 -0.230 0.000 1.087 205 F CA 0.957 58.783 58.000 -0.290 0.000 1.340 205 F CB -0.435 38.447 39.000 -0.198 0.000 1.031 205 F HN 0.113 nan 8.300 nan 0.000 0.500 206 E N 0.222 120.393 120.200 -0.049 0.000 2.208 206 E HA -0.113 4.241 4.350 0.006 0.000 0.193 206 E C 2.094 178.626 176.600 -0.114 0.000 0.988 206 E CA 0.618 56.983 56.400 -0.057 0.000 0.828 206 E CB -0.335 29.340 29.700 -0.041 0.000 0.763 206 E HN 0.399 nan 8.360 nan 0.000 0.478 207 E N 0.585 120.655 120.200 -0.216 0.000 2.072 207 E HA -0.129 4.224 4.350 0.006 0.000 0.191 207 E C 2.176 178.669 176.600 -0.179 0.000 0.985 207 E CA 1.144 57.410 56.400 -0.224 0.000 0.801 207 E CB -0.252 29.228 29.700 -0.366 0.000 0.750 207 E HN 0.431 nan 8.360 nan 0.000 0.452 208 M N -0.802 118.626 119.600 -0.285 0.000 2.447 208 M HA 0.108 4.592 4.480 0.006 0.000 0.264 208 M C 2.121 178.415 176.300 -0.009 0.000 1.095 208 M CA 0.994 56.229 55.300 -0.108 0.000 1.125 208 M CB -0.084 32.381 32.600 -0.226 0.000 1.389 208 M HN -0.176 nan 8.290 nan 0.000 0.459 209 R N 1.506 121.986 120.500 -0.033 0.000 2.127 209 R HA -0.118 4.226 4.340 0.006 0.000 0.238 209 R C 1.843 178.155 176.300 0.019 0.000 1.134 209 R CA 1.944 58.046 56.100 0.004 0.000 0.975 209 R CB -0.192 30.106 30.300 -0.003 0.000 0.865 209 R HN 0.680 nan 8.270 nan 0.000 0.447 210 S N -0.726 114.985 115.700 0.018 0.000 2.631 210 S HA 0.038 4.511 4.470 0.006 0.000 0.217 210 S C 0.245 174.874 174.600 0.048 0.000 0.958 210 S CA -0.295 57.922 58.200 0.027 0.000 0.920 210 S CB 0.145 63.356 63.200 0.018 0.000 0.776 210 S HN 0.057 nan 8.310 nan 0.000 0.517 211 T N 3.190 117.786 114.554 0.071 0.000 2.866 211 T HA 0.099 4.453 4.350 0.006 0.000 0.293 211 T C 1.103 175.848 174.700 0.073 0.000 1.005 211 T CA 0.189 62.346 62.100 0.096 0.000 1.162 211 T CB 0.510 69.461 68.868 0.138 0.000 0.968 211 T HN 0.454 nan 8.240 nan 0.000 0.530 212 R N 1.990 122.530 120.500 0.067 0.000 2.175 212 R HA 0.196 4.540 4.340 0.006 0.000 0.202 212 R C 1.950 178.282 176.300 0.052 0.000 1.018 212 R CA 0.483 56.613 56.100 0.051 0.000 1.029 212 R CB 0.418 30.742 30.300 0.041 0.000 0.959 212 R HN 0.518 nan 8.270 nan 0.000 0.480 213 R N -0.902 119.637 120.500 0.065 0.000 3.319 213 R HA 0.340 4.684 4.340 0.006 0.000 0.126 213 R C -0.527 175.823 176.300 0.082 0.000 1.797 213 R CA -0.098 56.038 56.100 0.061 0.000 1.391 213 R CB 0.818 31.149 30.300 0.053 0.000 1.312 213 R HN -0.185 nan 8.270 nan 0.000 0.455 214 V N 2.135 122.105 119.914 0.094 0.000 2.668 214 V HA 0.330 4.454 4.120 0.006 0.000 0.304 214 V C -0.898 175.280 176.094 0.140 0.000 1.071 214 V CA -0.789 61.584 62.300 0.122 0.000 0.894 214 V CB 1.841 33.701 31.823 0.063 0.000 1.008 214 V HN 0.585 nan 8.190 nan 0.000 0.425 215 S N 3.861 119.669 115.700 0.180 0.000 2.593 215 S HA 0.947 5.421 4.470 0.006 0.000 0.297 215 S C -0.496 174.115 174.600 0.019 0.000 1.112 215 S CA -0.697 57.618 58.200 0.191 0.000 1.043 215 S CB 2.096 65.506 63.200 0.350 0.000 1.054 215 S HN 1.353 nan 8.310 nan 0.000 0.516 216 V N -1.550 118.377 119.914 0.021 0.000 3.078 216 V HA 1.008 5.132 4.120 0.006 0.000 0.311 216 V C -1.491 174.614 176.094 0.018 0.000 1.138 216 V CA -1.077 61.093 62.300 -0.217 0.000 1.007 216 V CB 0.831 32.705 31.823 0.085 0.000 1.045 216 V HN 1.293 nan 8.190 nan 0.000 0.432 217 W N 0.621 122.012 121.300 0.152 0.000 3.005 217 W HA 0.901 5.564 4.660 0.005 0.000 0.343 217 W C -3.414 173.140 176.519 0.058 0.000 1.243 217 W CA -2.139 55.239 57.345 0.055 0.000 1.186 217 W CB 0.245 29.685 29.460 -0.032 0.000 1.453 217 W HN 0.460 nan 8.180 nan 0.000 0.575 218 P HA 0.272 nan 4.420 nan 0.000 0.271 218 P C -0.860 176.518 177.300 0.129 0.000 1.218 218 P CA -0.004 63.179 63.100 0.138 0.000 0.780 218 P CB 0.960 32.640 31.700 -0.033 0.000 0.901 219 V N 1.869 121.838 119.914 0.091 0.000 2.577 219 V HA 0.581 4.705 4.120 0.006 0.000 0.303 219 V C 0.111 176.185 176.094 -0.034 0.000 1.042 219 V CA -0.929 61.387 62.300 0.027 0.000 0.872 219 V CB 1.617 33.509 31.823 0.115 0.000 0.998 219 V HN 0.649 nan 8.190 nan 0.000 0.423 220 A N 3.704 126.372 122.820 -0.254 0.000 2.351 220 A HA 0.781 5.104 4.320 0.006 0.000 0.257 220 A C -0.002 177.421 177.584 -0.268 0.000 1.087 220 A CA -0.120 51.660 52.037 -0.428 0.000 0.798 220 A CB -0.285 18.156 19.000 -0.932 0.000 1.033 220 A HN 1.267 nan 8.150 nan 0.000 0.488 221 F N -1.268 118.800 119.950 0.196 0.000 3.071 221 F HA -0.144 4.386 4.527 0.005 0.000 0.295 221 F C 0.297 176.123 175.800 0.042 0.000 0.919 221 F CA 0.506 58.594 58.000 0.147 0.000 1.050 221 F CB -2.701 36.428 39.000 0.215 0.000 1.040 221 F HN 0.896 nan 8.300 nan 0.000 0.692 222 V N -3.723 116.253 119.914 0.103 0.000 3.078 222 V HA 0.970 5.094 4.120 0.006 0.000 0.311 222 V C 0.907 176.982 176.094 -0.031 0.000 1.138 222 V CA -0.859 61.403 62.300 -0.063 0.000 1.007 222 V CB 1.668 33.428 31.823 -0.105 0.000 1.045 222 V HN 1.552 nan 8.190 nan 0.000 0.432 223 G N 0.678 109.430 108.800 -0.080 0.000 2.258 223 G HA2 0.115 4.079 3.960 0.006 0.000 0.274 223 G HA3 0.115 4.079 3.960 0.006 0.000 0.274 223 G C 1.424 176.314 174.900 -0.016 0.000 1.021 223 G CA 0.872 45.944 45.100 -0.046 0.000 0.798 223 G HN 2.925 nan 8.290 nan 0.000 0.507 224 G N -2.043 106.746 108.800 -0.019 0.000 2.225 224 G HA2 -0.175 3.789 3.960 0.006 0.000 0.267 224 G HA3 -0.175 3.789 3.960 0.006 0.000 0.267 224 G C 0.298 175.213 174.900 0.025 0.000 1.024 224 G CA 1.013 46.117 45.100 0.007 0.000 0.784 224 G HN 1.420 nan 8.290 nan 0.000 0.507 225 L N -2.536 118.708 121.223 0.034 0.000 2.283 225 L HA 0.568 4.912 4.340 0.006 0.000 0.259 225 L C 1.820 178.738 176.870 0.080 0.000 1.027 225 L CA -1.394 53.451 54.840 0.009 0.000 0.828 225 L CB 1.061 43.072 42.059 -0.079 0.000 1.380 225 L HN -0.015 nan 8.230 nan 0.000 0.425 226 R N 0.103 120.625 120.500 0.038 0.000 2.120 226 R HA -0.075 4.268 4.340 0.006 0.000 0.234 226 R C -0.911 175.474 176.300 0.142 0.000 1.123 226 R CA 1.460 57.663 56.100 0.171 0.000 0.975 226 R CB -0.022 30.371 30.300 0.155 0.000 0.866 226 R HN 0.565 nan 8.270 nan 0.000 0.446 227 Y N -3.216 117.088 120.300 0.008 0.000 2.687 227 Y HA 0.382 4.935 4.550 0.006 0.000 0.338 227 Y C -1.906 173.995 175.900 0.002 0.000 1.189 227 Y CA -1.498 56.573 58.100 -0.048 0.000 1.097 227 Y CB 0.858 39.254 38.460 -0.107 0.000 1.342 227 Y HN -0.236 nan 8.280 nan 0.000 0.461 228 E N 1.559 121.878 120.200 0.199 0.000 2.195 228 E HA 0.828 5.182 4.350 0.006 0.000 0.271 228 E C -1.234 175.548 176.600 0.304 0.000 0.923 228 E CA -1.312 55.185 56.400 0.163 0.000 0.790 228 E CB 2.231 31.994 29.700 0.105 0.000 1.155 228 E HN 0.869 nan 8.360 nan 0.000 0.402 229 A N 3.811 126.809 122.820 0.298 0.000 2.455 229 A HA 0.611 4.934 4.320 0.006 0.000 0.300 229 A C -2.726 175.005 177.584 0.246 0.000 1.040 229 A CA -1.656 50.548 52.037 0.279 0.000 0.697 229 A CB 1.385 20.568 19.000 0.305 0.000 1.265 229 A HN 0.307 nan 8.150 nan 0.000 0.407 230 P HA 0.319 nan 4.420 nan 0.000 0.272 230 P C -0.543 176.724 177.300 -0.054 0.000 1.223 230 P CA -0.182 62.966 63.100 0.079 0.000 0.784 230 P CB 0.495 32.202 31.700 0.012 0.000 0.923 231 R N 1.924 122.299 120.500 -0.209 0.000 2.338 231 R HA 0.526 4.869 4.340 0.006 0.000 0.317 231 R C -1.371 174.813 176.300 -0.193 0.000 0.968 231 R CA -0.621 55.391 56.100 -0.146 0.000 0.849 231 R CB 0.614 30.838 30.300 -0.127 0.000 1.128 231 R HN 0.211 nan 8.270 nan 0.000 0.448 232 V N 4.788 124.633 119.914 -0.116 0.000 2.628 232 V HA 0.340 4.464 4.120 0.006 0.000 0.306 232 V C 0.069 176.115 176.094 -0.079 0.000 1.045 232 V CA -0.948 61.288 62.300 -0.106 0.000 0.905 232 V CB 1.695 33.477 31.823 -0.068 0.000 0.997 232 V HN 1.015 nan 8.190 nan 0.000 0.436 233 N N 1.910 120.563 118.700 -0.078 0.000 2.448 233 N HA 0.350 5.094 4.740 0.006 0.000 0.274 233 N C 1.189 176.674 175.510 -0.042 0.000 1.239 233 N CA -0.154 52.861 53.050 -0.059 0.000 0.982 233 N CB 1.523 39.972 38.487 -0.063 0.000 1.199 233 N HN 0.637 nan 8.380 nan 0.000 0.576 234 G N -1.007 107.773 108.800 -0.034 0.000 2.470 234 G HA2 -0.185 3.779 3.960 0.006 0.000 0.220 234 G HA3 -0.185 3.779 3.960 0.006 0.000 0.220 234 G C 1.204 176.090 174.900 -0.024 0.000 1.121 234 G CA 0.679 45.764 45.100 -0.025 0.000 0.766 234 G HN 0.725 nan 8.290 nan 0.000 0.553 235 A N -0.361 122.442 122.820 -0.028 0.000 2.238 235 A HA 0.464 4.788 4.320 0.006 0.000 0.208 235 A C 2.017 179.587 177.584 -0.023 0.000 1.177 235 A CA 1.260 53.282 52.037 -0.024 0.000 0.804 235 A CB -0.396 18.588 19.000 -0.027 0.000 0.823 235 A HN 1.528 nan 8.150 nan 0.000 0.482 236 G N -0.890 107.893 108.800 -0.028 0.000 2.136 236 G HA2 -0.202 3.762 3.960 0.006 0.000 0.242 236 G HA3 -0.202 3.762 3.960 0.006 0.000 0.242 236 G C -0.021 174.860 174.900 -0.032 0.000 0.989 236 G CA 0.365 45.451 45.100 -0.024 0.000 0.682 236 G HN 0.388 nan 8.290 nan 0.000 0.522 237 K N 0.318 120.689 120.400 -0.048 0.000 2.164 237 K HA 0.619 4.942 4.320 0.006 0.000 0.258 237 K C 0.446 176.980 176.600 -0.110 0.000 0.951 237 K CA -0.831 55.417 56.287 -0.064 0.000 0.844 237 K CB 2.293 34.757 32.500 -0.060 0.000 1.099 237 K HN 0.076 nan 8.250 nan 0.000 0.435 238 V N 2.986 122.812 119.914 -0.147 0.000 2.521 238 V HA -0.000 4.124 4.120 0.006 0.000 0.286 238 V C 1.238 177.148 176.094 -0.306 0.000 1.034 238 V CA -0.022 62.114 62.300 -0.273 0.000 1.045 238 V CB 0.813 32.416 31.823 -0.367 0.000 0.974 238 V HN 0.654 nan 8.190 nan 0.000 0.480 239 V N 2.287 122.004 119.914 -0.328 0.000 3.477 239 V HA 0.608 4.732 4.120 0.006 0.000 0.297 239 V C 0.477 176.365 176.094 -0.344 0.000 1.433 239 V CA 0.076 62.211 62.300 -0.275 0.000 1.052 239 V CB -0.071 31.649 31.823 -0.173 0.000 0.895 239 V HN 0.821 nan 8.190 nan 0.000 0.438 240 R N -0.920 119.230 120.500 -0.584 0.000 3.431 240 R HA 0.278 4.622 4.340 0.006 0.000 0.267 240 R C -2.494 173.233 176.300 -0.955 0.000 0.910 240 R CA -0.236 55.481 56.100 -0.639 0.000 0.782 240 R CB 0.318 30.497 30.300 -0.202 0.000 1.663 240 R HN 0.353 nan 8.270 nan 0.000 0.451 241 W N 1.117 122.406 121.300 -0.018 0.000 2.998 241 W HA 0.534 5.197 4.660 0.005 0.000 0.335 241 W C -0.252 176.263 176.519 -0.007 0.000 1.110 241 W CA -0.602 56.734 57.345 -0.014 0.000 1.230 241 W CB 1.151 30.591 29.460 -0.033 0.000 1.405 241 W HN 0.158 nan 8.180 nan 0.000 0.493 242 K N 3.020 123.543 120.400 0.205 0.000 2.150 242 K HA 0.353 4.677 4.320 0.006 0.000 0.261 242 K C 0.075 176.733 176.600 0.096 0.000 1.127 242 K CA -0.030 56.327 56.287 0.117 0.000 0.989 242 K CB 0.212 32.771 32.500 0.099 0.000 1.475 242 K HN 0.514 nan 8.250 nan 0.000 0.391 243 T N -2.968 111.630 114.554 0.073 0.000 2.864 243 T HA 0.298 4.652 4.350 0.006 0.000 0.299 243 T C 0.617 175.316 174.700 -0.001 0.000 1.166 243 T CA -0.893 61.229 62.100 0.037 0.000 1.007 243 T CB 1.503 70.403 68.868 0.054 0.000 1.219 243 T HN -0.013 nan 8.240 nan 0.000 0.506 244 V N -0.017 119.906 119.914 0.014 0.000 2.922 244 V HA 0.330 4.454 4.120 0.006 0.000 0.242 244 V C 0.611 176.717 176.094 0.020 0.000 1.094 244 V CA 0.165 62.469 62.300 0.006 0.000 1.106 244 V CB -0.343 31.493 31.823 0.023 0.000 0.799 244 V HN 0.838 nan 8.190 nan 0.000 0.474 245 F N 1.792 121.700 119.950 -0.069 0.000 2.438 245 F HA 0.322 4.852 4.527 0.005 0.000 0.356 245 F C 0.469 176.209 175.800 -0.100 0.000 1.099 245 F CA -0.856 57.105 58.000 -0.066 0.000 1.185 245 F CB 0.099 39.069 39.000 -0.051 0.000 1.115 245 F HN 0.199 nan 8.300 nan 0.000 0.526 246 D N 6.634 126.507 120.400 -0.879 0.000 2.859 246 D HA -0.183 4.460 4.640 0.006 0.000 0.215 246 D C -1.735 174.293 176.300 -0.454 0.000 1.253 246 D CA 0.593 54.163 54.000 -0.716 0.000 0.673 246 D CB -0.469 39.778 40.800 -0.922 0.000 0.941 246 D HN 0.449 nan 8.370 nan 0.000 0.394 247 P HA -0.140 nan 4.420 nan 0.000 0.234 247 P C 0.521 177.791 177.300 -0.051 0.000 1.167 247 P CA 1.114 64.086 63.100 -0.212 0.000 0.763 247 P CB 0.147 31.720 31.700 -0.213 0.000 0.835 248 H N -0.834 118.210 119.070 -0.044 0.000 2.549 248 H HA 0.151 4.711 4.556 0.005 0.000 0.279 248 H C 1.149 176.450 175.328 -0.046 0.000 1.018 248 H CA -0.757 55.285 56.048 -0.010 0.000 1.175 248 H CB 0.167 29.917 29.762 -0.020 0.000 1.485 248 H HN 0.193 nan 8.280 nan 0.000 0.543 249 R N 0.868 121.324 120.500 -0.073 0.000 2.707 249 R HA 0.118 4.462 4.340 0.006 0.000 0.270 249 R C -2.086 174.119 176.300 -0.158 0.000 1.083 249 R CA -1.462 54.538 56.100 -0.168 0.000 1.182 249 R CB -0.010 29.952 30.300 -0.564 0.000 1.084 249 R HN -0.129 nan 8.270 nan 0.000 0.528 250 P HA -0.164 nan 4.420 nan 0.000 0.215 250 P C -0.474 176.457 177.300 -0.615 0.000 1.163 250 P CA 1.503 64.468 63.100 -0.226 0.000 0.894 250 P CB 0.089 31.825 31.700 0.060 0.000 0.791 251 F N -2.194 117.545 119.950 -0.351 0.000 2.810 251 F HA 0.484 5.015 4.527 0.007 0.000 0.373 251 F C -0.092 175.027 175.800 -1.135 0.000 1.174 251 F CA -1.192 56.331 58.000 -0.795 0.000 1.141 251 F CB 0.479 39.174 39.000 -0.508 0.000 1.420 251 F HN -0.237 nan 8.300 nan 0.000 0.518 252 A N 4.808 126.634 122.820 -1.657 0.000 2.990 252 A HA 0.617 4.940 4.320 0.006 0.000 0.282 252 A C -0.281 176.842 177.584 -0.767 0.000 1.688 252 A CA -0.006 51.461 52.037 -0.950 0.000 1.391 252 A CB -0.541 18.075 19.000 -0.640 0.000 1.112 252 A HN 0.774 nan 8.150 nan 0.000 0.588 253 I N 0.140 120.397 120.570 -0.522 0.000 2.841 253 I HA 0.325 4.499 4.170 0.006 0.000 0.298 253 I C -1.176 174.912 176.117 -0.048 0.000 1.304 253 I CA -0.822 60.334 61.300 -0.241 0.000 1.019 253 I CB 2.158 40.006 38.000 -0.254 0.000 1.282 253 I HN 0.453 nan 8.210 nan 0.000 0.432 254 D N 3.933 124.358 120.400 0.042 0.000 2.329 254 D HA 0.150 4.793 4.640 0.006 0.000 0.246 254 D C 0.995 177.427 176.300 0.219 0.000 1.111 254 D CA -0.266 53.795 54.000 0.102 0.000 0.941 254 D CB 1.449 42.300 40.800 0.086 0.000 1.169 254 D HN 0.573 nan 8.370 nan 0.000 0.441 255 M N 3.106 122.831 119.600 0.208 0.000 2.143 255 M HA -0.151 4.333 4.480 0.006 0.000 0.258 255 M C 1.503 177.806 176.300 0.006 0.000 1.071 255 M CA 2.078 57.476 55.300 0.163 0.000 1.088 255 M CB -0.445 32.197 32.600 0.070 0.000 1.360 255 M HN 0.504 nan 8.290 nan 0.000 0.404 256 A N -1.282 121.634 122.820 0.161 0.000 2.235 256 A HA 0.328 4.652 4.320 0.006 0.000 0.208 256 A C 1.927 179.801 177.584 0.484 0.000 1.172 256 A CA 0.838 53.072 52.037 0.328 0.000 0.786 256 A CB -1.164 18.057 19.000 0.369 0.000 0.804 256 A HN 0.604 nan 8.150 nan 0.000 0.479 257 G N -0.715 108.174 108.800 0.148 0.000 3.189 257 G HA2 0.423 4.387 3.960 0.006 0.000 0.225 257 G HA3 0.423 4.387 3.960 0.006 0.000 0.225 257 G C 0.086 174.402 174.900 -0.974 0.000 1.159 257 G CA 0.324 45.235 45.100 -0.314 0.000 0.763 257 G HN 0.623 nan 8.290 nan 0.000 0.549 258 F N -2.022 117.573 119.950 -0.591 0.000 2.662 258 F HA 0.855 5.385 4.527 0.006 0.000 0.312 258 F C -0.712 175.098 175.800 0.018 0.000 1.113 258 F CA -1.983 55.639 58.000 -0.630 0.000 0.951 258 F CB 1.293 40.154 39.000 -0.231 0.000 1.344 258 F HN 0.108 nan 8.300 nan 0.000 0.462 259 A N 1.232 124.209 122.820 0.262 0.000 2.539 259 A HA 0.831 5.155 4.320 0.006 0.000 0.296 259 A C -2.008 175.802 177.584 0.378 0.000 1.073 259 A CA -0.881 51.386 52.037 0.383 0.000 0.700 259 A CB 1.788 21.044 19.000 0.427 0.000 1.296 259 A HN 1.008 nan 8.150 nan 0.000 0.405 260 V N 1.546 121.647 119.914 0.311 0.000 2.604 260 V HA 0.341 4.465 4.120 0.006 0.000 0.305 260 V C 0.215 176.398 176.094 0.149 0.000 1.043 260 V CA -0.915 61.525 62.300 0.232 0.000 0.888 260 V CB 1.737 33.709 31.823 0.248 0.000 0.995 260 V HN 0.998 nan 8.190 nan 0.000 0.429 261 N N 2.278 121.044 118.700 0.111 0.000 2.412 261 N HA 0.024 4.767 4.740 0.006 0.000 0.258 261 N C 0.837 176.376 175.510 0.049 0.000 1.236 261 N CA -0.226 52.869 53.050 0.074 0.000 0.882 261 N CB 0.792 39.312 38.487 0.055 0.000 1.066 261 N HN 0.691 nan 8.380 nan 0.000 0.465 262 L N 4.440 125.680 121.223 0.028 0.000 2.042 262 L HA -0.117 4.227 4.340 0.006 0.000 0.210 262 L C 2.317 179.162 176.870 -0.041 0.000 1.076 262 L CA 1.744 56.567 54.840 -0.029 0.000 0.749 262 L CB -0.648 41.345 42.059 -0.111 0.000 0.893 262 L HN 0.719 nan 8.230 nan 0.000 0.432 263 R N -0.878 119.605 120.500 -0.029 0.000 2.091 263 R HA -0.206 4.138 4.340 0.006 0.000 0.238 263 R C 2.267 178.562 176.300 -0.008 0.000 1.136 263 R CA 1.920 58.009 56.100 -0.019 0.000 0.959 263 R CB -0.497 29.799 30.300 -0.007 0.000 0.856 263 R HN 0.427 nan 8.270 nan 0.000 0.437 264 L N 1.077 122.301 121.223 0.001 0.000 2.083 264 L HA -0.161 4.183 4.340 0.006 0.000 0.209 264 L C 2.073 178.935 176.870 -0.013 0.000 1.083 264 L CA 1.550 56.390 54.840 -0.000 0.000 0.752 264 L CB -0.426 41.640 42.059 0.011 0.000 0.899 264 L HN 0.190 nan 8.230 nan 0.000 0.433 265 I N -0.667 119.899 120.570 -0.007 0.000 2.226 265 I HA -0.285 3.889 4.170 0.006 0.000 0.245 265 I C 2.469 178.567 176.117 -0.031 0.000 1.100 265 I CA 1.397 62.686 61.300 -0.019 0.000 1.374 265 I CB -1.014 36.993 38.000 0.012 0.000 1.057 265 I HN 0.298 nan 8.210 nan 0.000 0.413 266 L N -0.292 120.921 121.223 -0.016 0.000 2.141 266 L HA -0.189 4.155 4.340 0.006 0.000 0.209 266 L C 2.667 179.534 176.870 -0.006 0.000 1.094 266 L CA 0.916 55.755 54.840 -0.002 0.000 0.763 266 L CB -0.633 41.431 42.059 0.009 0.000 0.908 266 L HN 0.264 nan 8.230 nan 0.000 0.437 267 Q N 0.382 120.176 119.800 -0.010 0.000 2.046 267 Q HA -0.048 4.296 4.340 0.006 0.000 0.200 267 Q C 0.958 176.949 176.000 -0.015 0.000 0.975 267 Q CA 1.094 56.893 55.803 -0.008 0.000 0.836 267 Q CB -0.104 28.631 28.738 -0.005 0.000 0.896 267 Q HN 0.319 nan 8.270 nan 0.000 0.428 268 R N 1.883 122.364 120.500 -0.031 0.000 3.657 268 R HA 0.121 4.465 4.340 0.006 0.000 0.220 268 R C 1.284 177.542 176.300 -0.070 0.000 1.548 268 R CA 0.053 56.125 56.100 -0.046 0.000 1.465 268 R CB -0.595 29.667 30.300 -0.063 0.000 1.330 268 R HN 0.231 nan 8.270 nan 0.000 0.707 269 S N 0.169 115.847 115.700 -0.037 0.000 2.442 269 S HA -0.138 4.336 4.470 0.006 0.000 0.236 269 S C 1.169 175.760 174.600 -0.016 0.000 1.007 269 S CA 0.706 58.888 58.200 -0.029 0.000 0.965 269 S CB 0.161 63.373 63.200 0.020 0.000 0.773 269 S HN 0.300 nan 8.310 nan 0.000 0.504 270 Q N 0.923 120.725 119.800 0.003 0.000 2.360 270 Q HA 0.442 4.786 4.340 0.006 0.000 0.202 270 Q C 0.445 176.474 176.000 0.049 0.000 0.915 270 Q CA 0.423 56.281 55.803 0.092 0.000 0.943 270 Q CB 0.066 28.852 28.738 0.079 0.000 1.064 270 Q HN 0.694 nan 8.270 nan 0.000 0.511 271 A N 0.971 123.696 122.820 -0.159 0.000 2.347 271 A HA 0.501 4.824 4.320 0.006 0.000 0.287 271 A C -0.999 176.310 177.584 -0.458 0.000 1.199 271 A CA -0.040 51.867 52.037 -0.215 0.000 0.851 271 A CB -0.105 18.766 19.000 -0.215 0.000 1.118 271 A HN 0.116 nan 8.150 nan 0.000 0.525 272 Y N 0.363 120.600 120.300 -0.105 0.000 2.609 272 Y HA 0.541 5.095 4.550 0.006 0.000 0.342 272 Y C -0.177 175.632 175.900 -0.152 0.000 1.058 272 Y CA -0.865 57.174 58.100 -0.103 0.000 1.055 272 Y CB 1.489 39.960 38.460 0.019 0.000 1.292 272 Y HN 0.628 nan 8.280 nan 0.000 0.476 273 F N 1.417 121.444 119.950 0.129 0.000 2.471 273 F HA 0.179 4.710 4.527 0.006 0.000 0.353 273 F C 0.674 176.506 175.800 0.054 0.000 1.113 273 F CA -0.336 57.682 58.000 0.030 0.000 1.262 273 F CB 0.564 39.544 39.000 -0.033 0.000 1.146 273 F HN 0.190 nan 8.300 nan 0.000 0.578 274 K N 3.187 123.717 120.400 0.216 0.000 2.436 274 K HA 0.041 4.365 4.320 0.006 0.000 0.282 274 K C 0.820 177.480 176.600 0.100 0.000 1.044 274 K CA -0.372 55.990 56.287 0.124 0.000 1.028 274 K CB 0.496 33.052 32.500 0.093 0.000 0.919 274 K HN 0.684 nan 8.250 nan 0.000 0.474 275 L N 5.540 126.796 121.223 0.054 0.000 1.973 275 L HA -0.102 4.241 4.340 0.006 0.000 0.208 275 L C 0.711 177.558 176.870 -0.038 0.000 1.073 275 L CA 1.613 56.457 54.840 0.006 0.000 0.746 275 L CB -0.159 41.882 42.059 -0.030 0.000 0.891 275 L HN 0.800 nan 8.230 nan 0.000 0.433 276 R N -3.314 117.152 120.500 -0.057 0.000 2.888 276 R HA 0.611 4.954 4.340 0.006 0.000 0.264 276 R C 0.656 176.928 176.300 -0.046 0.000 1.045 276 R CA -0.342 55.713 56.100 -0.074 0.000 0.962 276 R CB 0.745 30.961 30.300 -0.139 0.000 1.210 276 R HN 0.149 nan 8.270 nan 0.000 0.479 277 G N 0.094 108.866 108.800 -0.046 0.000 2.336 277 G HA2 -0.327 3.636 3.960 0.006 0.000 0.233 277 G HA3 -0.327 3.636 3.960 0.006 0.000 0.233 277 G C 0.275 175.158 174.900 -0.029 0.000 1.053 277 G CA 0.006 45.084 45.100 -0.038 0.000 0.625 277 G HN 0.880 nan 8.290 nan 0.000 0.511 278 V N 3.035 122.944 119.914 -0.009 0.000 2.890 278 V HA 0.140 4.264 4.120 0.006 0.000 0.294 278 V C 0.981 177.079 176.094 0.006 0.000 1.165 278 V CA 1.468 63.779 62.300 0.018 0.000 1.302 278 V CB -0.192 31.663 31.823 0.053 0.000 0.820 278 V HN 0.494 nan 8.190 nan 0.000 0.468 279 K N 5.984 126.356 120.400 -0.046 0.000 2.382 279 K HA 0.337 4.661 4.320 0.006 0.000 0.275 279 K C 0.827 177.496 176.600 0.114 0.000 1.009 279 K CA 0.386 56.619 56.287 -0.089 0.000 0.970 279 K CB 0.361 32.580 32.500 -0.468 0.000 0.934 279 K HN 0.976 nan 8.250 nan 0.000 0.479 280 G N 0.560 109.442 108.800 0.137 0.000 2.225 280 G HA2 0.271 4.235 3.960 0.006 0.000 0.245 280 G HA3 0.271 4.235 3.960 0.006 0.000 0.245 280 G C 0.934 176.051 174.900 0.363 0.000 1.249 280 G CA 0.206 45.405 45.100 0.165 0.000 0.919 280 G HN 0.829 nan 8.290 nan 0.000 0.486 281 G N 1.277 110.216 108.800 0.231 0.000 2.143 281 G HA2 -0.293 3.670 3.960 0.006 0.000 0.249 281 G HA3 -0.293 3.670 3.960 0.006 0.000 0.249 281 G C 0.518 175.536 174.900 0.198 0.000 0.981 281 G CA 0.877 46.122 45.100 0.241 0.000 0.665 281 G HN 0.760 nan 8.290 nan 0.000 0.528 282 Y N -0.615 119.741 120.300 0.093 0.000 2.500 282 Y HA 0.297 4.851 4.550 0.006 0.000 0.246 282 Y C 2.291 178.227 175.900 0.060 0.000 1.146 282 Y CA 0.681 58.820 58.100 0.066 0.000 1.230 282 Y CB 0.269 38.763 38.460 0.057 0.000 1.214 282 Y HN 0.408 nan 8.280 nan 0.000 0.526 283 Q N 1.146 121.056 119.800 0.183 0.000 2.061 283 Q HA -0.231 4.112 4.340 0.006 0.000 0.204 283 Q C 1.403 177.535 176.000 0.219 0.000 0.984 283 Q CA 2.492 58.401 55.803 0.177 0.000 0.846 283 Q CB 0.186 28.984 28.738 0.100 0.000 0.902 283 Q HN 0.352 nan 8.270 nan 0.000 0.421 284 E N -0.145 120.142 120.200 0.145 0.000 2.077 284 E HA -0.130 4.224 4.350 0.006 0.000 0.193 284 E C 2.123 178.647 176.600 -0.126 0.000 0.989 284 E CA 1.499 57.956 56.400 0.095 0.000 0.800 284 E CB -0.173 29.554 29.700 0.046 0.000 0.746 284 E HN 0.255 nan 8.360 nan 0.000 0.452 285 S N 0.238 115.897 115.700 -0.070 0.000 2.382 285 S HA -0.186 4.288 4.470 0.006 0.000 0.228 285 S C 2.063 176.644 174.600 -0.032 0.000 1.027 285 S CA 1.164 59.353 58.200 -0.019 0.000 0.991 285 S CB -0.440 62.811 63.200 0.086 0.000 0.823 285 S HN 0.465 nan 8.310 nan 0.000 0.469 286 S N 1.628 117.345 115.700 0.029 0.000 2.383 286 S HA -0.110 4.363 4.470 0.006 0.000 0.229 286 S C 1.793 176.334 174.600 -0.099 0.000 1.030 286 S CA 1.242 59.455 58.200 0.022 0.000 1.002 286 S CB -0.451 62.802 63.200 0.088 0.000 0.829 286 S HN 0.386 nan 8.310 nan 0.000 0.467 287 L N 0.877 121.962 121.223 -0.231 0.000 2.130 287 L HA 0.374 4.718 4.340 0.006 0.000 0.200 287 L C 2.321 178.939 176.870 -0.421 0.000 1.075 287 L CA 1.172 55.757 54.840 -0.425 0.000 0.768 287 L CB -0.561 40.981 42.059 -0.861 0.000 0.933 287 L HN 0.303 nan 8.230 nan 0.000 0.451 288 L N 0.339 121.212 121.223 -0.583 0.000 2.079 288 L HA -0.216 4.127 4.340 0.006 0.000 0.210 288 L C 2.802 179.270 176.870 -0.669 0.000 1.081 288 L CA 1.776 56.101 54.840 -0.858 0.000 0.752 288 L CB -0.759 40.337 42.059 -1.605 0.000 0.896 288 L HN 0.428 nan 8.230 nan 0.000 0.433 289 R N 0.480 120.772 120.500 -0.345 0.000 2.193 289 R HA -0.155 4.189 4.340 0.006 0.000 0.229 289 R C 1.376 177.663 176.300 -0.021 0.000 1.110 289 R CA 1.393 57.508 56.100 0.025 0.000 0.988 289 R CB -0.413 29.972 30.300 0.143 0.000 0.871 289 R HN 0.444 nan 8.270 nan 0.000 0.458 290 E N 0.509 120.649 120.200 -0.100 0.000 2.479 290 E HA 0.098 4.452 4.350 0.006 0.000 0.193 290 E C 1.423 177.971 176.600 -0.087 0.000 1.049 290 E CA 0.163 56.519 56.400 -0.073 0.000 0.870 290 E CB 0.342 29.993 29.700 -0.082 0.000 0.944 290 E HN 0.407 nan 8.360 nan 0.000 0.492 291 L N -0.553 120.592 121.223 -0.129 0.000 2.547 291 L HA 0.270 4.613 4.340 0.006 0.000 0.218 291 L C 0.521 177.354 176.870 -0.061 0.000 1.048 291 L CA 0.023 54.798 54.840 -0.108 0.000 0.859 291 L CB 1.008 42.974 42.059 -0.156 0.000 1.128 291 L HN -0.086 nan 8.230 nan 0.000 0.483 292 V N -0.849 119.034 119.914 -0.053 0.000 3.232 292 V HA 0.493 4.617 4.120 0.006 0.000 0.303 292 V C -1.068 175.139 176.094 0.188 0.000 1.311 292 V CA -0.372 61.955 62.300 0.044 0.000 1.061 292 V CB 2.517 34.359 31.823 0.032 0.000 1.085 292 V HN 0.296 nan 8.190 nan 0.000 0.447 293 T N 1.003 115.666 114.554 0.181 0.000 2.952 293 T HA 0.474 4.828 4.350 0.006 0.000 0.286 293 T C 0.803 175.621 174.700 0.197 0.000 1.024 293 T CA -0.073 62.141 62.100 0.190 0.000 1.029 293 T CB 1.491 70.411 68.868 0.087 0.000 1.094 293 T HN 0.684 nan 8.240 nan 0.000 0.515 294 L N 1.427 122.699 121.223 0.081 0.000 2.042 294 L HA -0.035 4.309 4.340 0.006 0.000 0.210 294 L C 2.370 179.241 176.870 0.002 0.000 1.076 294 L CA 1.954 56.793 54.840 -0.002 0.000 0.749 294 L CB -1.149 40.827 42.059 -0.138 0.000 0.893 294 L HN 0.889 nan 8.230 nan 0.000 0.432 295 N N -0.890 117.808 118.700 -0.003 0.000 2.443 295 N HA -0.175 4.568 4.740 0.006 0.000 0.184 295 N C 1.018 176.538 175.510 0.015 0.000 1.037 295 N CA 1.131 54.175 53.050 -0.009 0.000 0.896 295 N CB -0.083 38.398 38.487 -0.010 0.000 0.959 295 N HN 0.344 nan 8.380 nan 0.000 0.442 296 D N -0.545 119.883 120.400 0.047 0.000 2.349 296 D HA 0.120 4.764 4.640 0.006 0.000 0.214 296 D C -0.116 176.225 176.300 0.068 0.000 1.063 296 D CA -0.015 54.017 54.000 0.053 0.000 0.847 296 D CB 0.194 41.028 40.800 0.056 0.000 0.933 296 D HN 0.293 nan 8.370 nan 0.000 0.513 297 L N 1.024 122.295 121.223 0.080 0.000 2.439 297 L HA 0.180 4.524 4.340 0.006 0.000 0.269 297 L C 0.443 177.352 176.870 0.064 0.000 1.179 297 L CA 0.142 55.040 54.840 0.096 0.000 0.828 297 L CB 0.662 42.793 42.059 0.120 0.000 1.106 297 L HN -0.213 nan 8.230 nan 0.000 0.467 298 E N 4.186 124.437 120.200 0.085 0.000 2.102 298 E HA 0.256 4.609 4.350 0.006 0.000 0.263 298 E C -2.356 174.306 176.600 0.103 0.000 0.894 298 E CA -1.864 54.585 56.400 0.082 0.000 0.746 298 E CB 1.095 30.851 29.700 0.094 0.000 1.129 298 E HN 0.312 nan 8.360 nan 0.000 0.416 299 P HA 0.056 nan 4.420 nan 0.000 0.271 299 P C -0.641 176.730 177.300 0.118 0.000 1.220 299 P CA -0.186 62.966 63.100 0.087 0.000 0.768 299 P CB 1.117 32.835 31.700 0.030 0.000 0.848 300 K N 1.713 122.228 120.400 0.192 0.000 2.246 300 K HA 0.632 4.956 4.320 0.006 0.000 0.239 300 K C -0.082 176.585 176.600 0.112 0.000 1.089 300 K CA -0.996 55.389 56.287 0.164 0.000 0.892 300 K CB 0.583 33.237 32.500 0.257 0.000 1.334 300 K HN 0.474 nan 8.250 nan 0.000 0.507 301 A N 0.180 123.006 122.820 0.011 0.000 2.546 301 A HA 0.032 4.356 4.320 0.006 0.000 0.295 301 A C 0.522 178.087 177.584 -0.032 0.000 1.455 301 A CA 1.309 53.318 52.037 -0.048 0.000 0.730 301 A CB -2.326 16.650 19.000 -0.039 0.000 1.111 301 A HN 1.736 nan 8.150 nan 0.000 0.411 302 A N -0.187 122.615 122.820 -0.031 0.000 2.687 302 A HA -0.006 4.318 4.320 0.006 0.000 0.299 302 A C 1.114 178.691 177.584 -0.012 0.000 1.497 302 A CA 1.677 53.699 52.037 -0.025 0.000 0.751 302 A CB -2.042 16.936 19.000 -0.038 0.000 1.048 302 A HN 2.726 nan 8.150 nan 0.000 0.464 303 N N -3.032 115.671 118.700 0.004 0.000 2.758 303 N HA -0.211 4.533 4.740 0.006 0.000 0.248 303 N C 0.266 175.783 175.510 0.012 0.000 1.076 303 N CA 1.967 55.023 53.050 0.009 0.000 0.696 303 N CB -2.275 36.211 38.487 -0.003 0.000 0.979 303 N HN 1.880 nan 8.380 nan 0.000 0.550 304 C N -2.188 117.129 119.300 0.029 0.000 4.424 304 C HA -0.165 4.299 4.460 0.006 0.000 0.304 304 C C 1.524 176.511 174.990 -0.005 0.000 1.344 304 C CA 1.188 60.228 59.018 0.037 0.000 2.033 304 C CB -2.867 24.905 27.740 0.054 0.000 1.264 304 C HN 0.832 nan 8.230 nan 0.000 0.750 305 T N -4.526 110.005 114.554 -0.039 0.000 3.043 305 T HA 0.274 4.628 4.350 0.006 0.000 0.272 305 T C 0.087 174.706 174.700 -0.134 0.000 0.990 305 T CA 0.044 62.102 62.100 -0.070 0.000 0.897 305 T CB 0.516 69.360 68.868 -0.040 0.000 1.111 305 T HN 0.658 nan 8.240 nan 0.000 0.529 306 K N 0.984 121.298 120.400 -0.145 0.000 2.375 306 K HA 0.607 4.931 4.320 0.006 0.000 0.249 306 K C -1.209 175.232 176.600 -0.265 0.000 0.942 306 K CA -1.076 55.098 56.287 -0.189 0.000 0.806 306 K CB 2.001 34.418 32.500 -0.138 0.000 1.227 306 K HN 0.026 nan 8.250 nan 0.000 0.430 307 I N 4.250 124.614 120.570 -0.343 0.000 2.312 307 I HA 0.155 4.329 4.170 0.006 0.000 0.290 307 I C 0.594 176.319 176.117 -0.652 0.000 1.008 307 I CA -0.053 60.940 61.300 -0.512 0.000 1.226 307 I CB 0.771 38.428 38.000 -0.572 0.000 1.371 307 I HN 0.619 nan 8.210 nan 0.000 0.468 308 L N 6.377 127.182 121.223 -0.696 0.000 2.858 308 L HA 0.363 4.707 4.340 0.006 0.000 0.251 308 L C 0.131 176.499 176.870 -0.838 0.000 1.149 308 L CA 0.118 54.542 54.840 -0.694 0.000 0.955 308 L CB 0.995 42.754 42.059 -0.500 0.000 1.289 308 L HN 0.374 nan 8.230 nan 0.000 0.542 309 V N -0.531 118.785 119.914 -0.995 0.000 2.932 309 V HA 0.505 4.628 4.120 0.006 0.000 0.307 309 V C -1.848 173.877 176.094 -0.616 0.000 1.147 309 V CA -0.318 61.653 62.300 -0.549 0.000 0.951 309 V CB 2.748 34.510 31.823 -0.102 0.000 1.031 309 V HN 0.131 nan 8.190 nan 0.000 0.426 310 W N 4.811 126.047 121.300 -0.106 0.000 2.739 310 W HA 0.399 5.062 4.660 0.005 0.000 0.331 310 W C -0.135 176.427 176.519 0.072 0.000 1.049 310 W CA -0.703 56.617 57.345 -0.042 0.000 1.234 310 W CB 1.499 30.982 29.460 0.039 0.000 1.404 310 W HN 0.707 nan 8.180 nan 0.000 0.477 311 H N 3.312 122.568 119.070 0.311 0.000 2.966 311 H HA 0.069 4.628 4.556 0.006 0.000 0.217 311 H C 0.350 175.879 175.328 0.335 0.000 1.906 311 H CA 0.493 56.699 56.048 0.263 0.000 1.351 311 H CB -0.082 29.809 29.762 0.215 0.000 1.722 311 H HN 0.236 nan 8.280 nan 0.000 0.562 312 T N 0.687 115.396 114.554 0.259 0.000 2.898 312 T HA 0.369 4.723 4.350 0.006 0.000 0.301 312 T C 0.436 175.146 174.700 0.016 0.000 1.049 312 T CA -0.833 61.359 62.100 0.154 0.000 1.095 312 T CB 1.618 70.548 68.868 0.104 0.000 0.976 312 T HN 0.367 nan 8.240 nan 0.000 0.539 313 R N 1.274 121.785 120.500 0.017 0.000 2.686 313 R HA 0.494 4.838 4.340 0.006 0.000 0.286 313 R C -0.769 175.533 176.300 0.002 0.000 0.969 313 R CA -0.736 55.370 56.100 0.010 0.000 0.898 313 R CB 1.963 32.289 30.300 0.043 0.000 1.183 313 R HN 0.714 nan 8.270 nan 0.000 0.456 314 T N 1.756 116.316 114.554 0.010 0.000 2.799 314 T HA 0.196 4.549 4.350 0.006 0.000 0.286 314 T C 0.198 174.901 174.700 0.006 0.000 0.973 314 T CA -0.566 61.537 62.100 0.004 0.000 1.035 314 T CB 1.445 70.317 68.868 0.007 0.000 0.932 314 T HN 0.312 nan 8.240 nan 0.000 0.469 315 E N 1.948 122.146 120.200 -0.003 0.000 2.418 315 E HA 0.052 4.406 4.350 0.006 0.000 0.261 315 E C 0.256 176.857 176.600 0.002 0.000 1.070 315 E CA -0.129 56.270 56.400 -0.002 0.000 0.931 315 E CB 0.669 30.363 29.700 -0.010 0.000 0.954 315 E HN 0.382 nan 8.360 nan 0.000 0.439 316 K N 3.787 124.190 120.400 0.006 0.000 2.322 316 K HA 0.176 4.500 4.320 0.006 0.000 0.283 316 K C -2.337 174.262 176.600 -0.001 0.000 1.042 316 K CA -1.457 54.834 56.287 0.006 0.000 0.958 316 K CB 0.481 32.989 32.500 0.013 0.000 0.984 316 K HN 0.149 nan 8.250 nan 0.000 0.473 317 P HA 0.027 nan 4.420 nan 0.000 0.271 317 P C -1.194 176.103 177.300 -0.006 0.000 1.216 317 P CA -0.522 62.573 63.100 -0.007 0.000 0.776 317 P CB 0.878 32.572 31.700 -0.010 0.000 0.881 318 V N 4.764 124.673 119.914 -0.009 0.000 2.408 318 V HA 0.096 4.220 4.120 0.006 0.000 0.267 318 V C 0.999 177.086 176.094 -0.011 0.000 1.047 318 V CA 0.205 62.499 62.300 -0.010 0.000 0.937 318 V CB 0.213 32.027 31.823 -0.014 0.000 0.999 318 V HN 0.471 nan 8.190 nan 0.000 0.472 319 L N 5.403 126.621 121.223 -0.007 0.000 2.965 319 L HA 0.118 4.462 4.340 0.006 0.000 0.254 319 L C 1.813 178.678 176.870 -0.009 0.000 1.220 319 L CA -0.050 54.788 54.840 -0.004 0.000 1.023 319 L CB 0.566 42.629 42.059 0.005 0.000 1.355 319 L HN 0.702 nan 8.230 nan 0.000 0.545 320 V N -2.819 117.085 119.914 -0.017 0.000 2.380 320 V HA -0.250 3.874 4.120 0.006 0.000 0.251 320 V C 1.846 177.919 176.094 -0.035 0.000 1.063 320 V CA 1.920 64.207 62.300 -0.021 0.000 1.055 320 V CB -0.553 31.255 31.823 -0.025 0.000 0.657 320 V HN 0.543 nan 8.190 nan 0.000 0.455 321 N N 0.258 118.923 118.700 -0.059 0.000 2.571 321 N HA -0.041 4.702 4.740 0.006 0.000 0.189 321 N C 1.641 177.094 175.510 -0.094 0.000 1.154 321 N CA 0.818 53.803 53.050 -0.109 0.000 0.907 321 N CB -0.203 38.178 38.487 -0.178 0.000 0.977 321 N HN 0.622 nan 8.380 nan 0.000 0.449 322 E N 0.441 120.632 120.200 -0.015 0.000 2.274 322 E HA 0.031 4.385 4.350 0.006 0.000 0.194 322 E C 1.234 177.877 176.600 0.071 0.000 0.996 322 E CA 0.309 56.748 56.400 0.065 0.000 0.840 322 E CB -0.097 29.641 29.700 0.063 0.000 0.772 322 E HN 0.327 nan 8.360 nan 0.000 0.491 323 G N 1.255 110.072 108.800 0.028 0.000 2.750 323 G HA2 -0.349 3.615 3.960 0.006 0.000 0.228 323 G HA3 -0.349 3.615 3.960 0.006 0.000 0.228 323 G C 0.466 175.386 174.900 0.032 0.000 1.367 323 G CA 0.237 45.355 45.100 0.030 0.000 0.871 323 G HN 0.210 nan 8.290 nan 0.000 0.560 324 K N -0.150 120.267 120.400 0.028 0.000 2.137 324 K HA 0.078 4.402 4.320 0.006 0.000 0.202 324 K C 2.185 178.801 176.600 0.027 0.000 1.052 324 K CA 1.391 57.692 56.287 0.023 0.000 0.961 324 K CB 0.063 32.574 32.500 0.017 0.000 0.741 324 K HN 0.405 nan 8.250 nan 0.000 0.452 325 K N 0.571 120.991 120.400 0.034 0.000 2.404 325 K HA 0.100 4.424 4.320 0.006 0.000 0.194 325 K C 0.129 176.753 176.600 0.040 0.000 1.023 325 K CA 0.161 56.466 56.287 0.031 0.000 1.094 325 K CB 0.850 33.367 32.500 0.029 0.000 0.841 325 K HN 0.275 nan 8.250 nan 0.000 0.523 326 G N 0.967 109.804 108.800 0.061 0.000 2.716 326 G HA2 -0.281 3.683 3.960 0.006 0.000 0.686 326 G HA3 -0.281 3.683 3.960 0.006 0.000 0.686 326 G C -0.400 174.583 174.900 0.138 0.000 1.337 326 G CA -0.493 44.656 45.100 0.082 0.000 0.829 326 G HN 0.202 nan 8.290 nan 0.000 0.599 327 F N 1.138 121.084 119.950 -0.006 0.000 2.537 327 F HA 0.373 4.904 4.527 0.006 0.000 0.275 327 F C 1.997 177.793 175.800 -0.007 0.000 0.947 327 F CA 1.698 59.695 58.000 -0.006 0.000 1.238 327 F CB -0.024 38.972 39.000 -0.006 0.000 1.071 327 F HN 0.996 nan 8.300 nan 0.000 0.749 328 T N -0.342 114.258 114.554 0.076 0.000 2.828 328 T HA 0.141 4.495 4.350 0.006 0.000 0.290 328 T C -0.269 174.393 174.700 -0.063 0.000 1.019 328 T CA -0.678 61.401 62.100 -0.035 0.000 1.031 328 T CB 0.816 69.732 68.868 0.079 0.000 1.001 328 T HN 0.127 nan 8.240 nan 0.000 0.531 329 D N 1.987 122.344 120.400 -0.072 0.000 2.371 329 D HA 0.178 4.822 4.640 0.006 0.000 0.256 329 D C -0.928 175.354 176.300 -0.029 0.000 1.193 329 D CA -2.249 51.717 54.000 -0.058 0.000 0.881 329 D CB 1.218 41.982 40.800 -0.059 0.000 1.143 329 D HN 0.330 nan 8.370 nan 0.000 0.473 330 P HA -0.091 nan 4.420 nan 0.000 0.233 330 P C 0.877 178.167 177.300 -0.018 0.000 1.167 330 P CA 0.469 63.560 63.100 -0.015 0.000 0.770 330 P CB 0.227 31.919 31.700 -0.013 0.000 0.837 331 S N -1.162 114.525 115.700 -0.022 0.000 2.470 331 S HA 0.036 4.510 4.470 0.006 0.000 0.225 331 S C 0.958 175.546 174.600 -0.020 0.000 1.006 331 S CA -0.120 58.067 58.200 -0.021 0.000 0.934 331 S CB -1.029 62.157 63.200 -0.023 0.000 0.778 331 S HN -0.092 nan 8.310 nan 0.000 0.517 332 V N 3.126 123.028 119.914 -0.020 0.000 2.439 332 V HA 0.224 4.348 4.120 0.006 0.000 0.271 332 V C 0.410 176.494 176.094 -0.017 0.000 1.040 332 V CA -0.355 61.934 62.300 -0.018 0.000 1.002 332 V CB 0.445 32.258 31.823 -0.017 0.000 1.000 332 V HN 0.485 nan 8.190 nan 0.000 0.477 333 E N 5.277 125.466 120.200 -0.018 0.000 2.324 333 E HA 0.379 4.733 4.350 0.006 0.000 0.271 333 E C -0.240 176.348 176.600 -0.021 0.000 1.028 333 E CA -0.264 56.123 56.400 -0.021 0.000 0.890 333 E CB 0.667 30.352 29.700 -0.024 0.000 1.004 333 E HN 0.736 nan 8.360 nan 0.000 0.431 334 I N 0.000 120.556 120.570 -0.023 0.000 2.984 334 I HA 0.000 4.174 4.170 0.006 0.000 0.288 334 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 334 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 334 I HN 0.000 nan 8.210 nan 0.000 0.494