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 1iqv_1_A DATA FIRST_RESID 18 DATA SEQUENCE IKVMGRWSTE DVEVKDPSLK PYINLEPRXX XXXXXXXXXX XXXXXXVHIV DATA SEQUENCE ERLINKVMRS GGSXXXXXXX XXXXXXXXXX SKKVRAYEVV KEAFKIIEKR DATA SEQUENCE TGKNPIQVLV WAIENAAPRE DTTSVMFGGI RYHVAVDISP LRRLDVALRN DATA SEQUENCE IALGASAKCY RTKMSFAEAL AEEIILAANK DPKSYAYSKK LEIERIAESS DATA SEQUENCE R 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 18 I HA 0.000 nan 4.170 nan 0.000 0.288 18 I C 0.000 176.133 176.117 0.027 0.000 1.063 18 I CA 0.000 61.310 61.300 0.016 0.000 1.566 18 I CB 0.000 38.006 38.000 0.010 0.000 1.214 19 K N 2.721 123.138 120.400 0.028 0.000 2.206 19 K HA 0.711 5.028 4.320 -0.004 0.000 0.264 19 K C -0.518 176.131 176.600 0.082 0.000 0.967 19 K CA -0.683 55.630 56.287 0.043 0.000 0.844 19 K CB 3.237 35.743 32.500 0.010 0.000 1.099 19 K HN -0.012 nan 8.250 nan 0.000 0.441 20 V N 5.295 125.296 119.914 0.146 0.000 2.455 20 V HA 0.030 4.148 4.120 -0.004 0.000 0.273 20 V C 0.851 177.110 176.094 0.274 0.000 1.045 20 V CA -0.034 62.396 62.300 0.216 0.000 0.976 20 V CB 0.147 32.141 31.823 0.285 0.000 0.993 20 V HN 0.919 nan 8.190 nan 0.000 0.475 21 M N 3.625 123.365 119.600 0.233 0.000 2.393 21 M HA -0.228 4.250 4.480 -0.004 0.000 0.201 21 M C 1.211 177.596 176.300 0.141 0.000 0.403 21 M CA 0.960 56.402 55.300 0.236 0.000 0.471 21 M CB -1.878 30.815 32.600 0.154 0.000 1.669 21 M HN 1.180 nan 8.290 nan 0.000 0.864 22 G N 0.292 109.145 108.800 0.090 0.000 2.203 22 G HA2 -0.335 3.623 3.960 -0.004 0.000 0.263 22 G HA3 -0.335 3.623 3.960 -0.004 0.000 0.263 22 G C 0.568 175.393 174.900 -0.125 0.000 1.012 22 G CA 1.400 46.498 45.100 -0.003 0.000 0.749 22 G HN 0.735 nan 8.290 nan 0.000 0.512 23 R N -2.318 118.056 120.500 -0.210 0.000 3.001 23 R HA 0.178 4.516 4.340 -0.004 0.000 0.160 23 R C 0.219 176.235 176.300 -0.474 0.000 0.830 23 R CA -0.132 55.670 56.100 -0.497 0.000 1.363 23 R CB 0.183 29.868 30.300 -1.025 0.000 1.669 23 R HN 0.253 nan 8.270 nan 0.000 0.553 24 W N 1.543 122.854 121.300 0.017 0.000 2.448 24 W HA 0.528 5.186 4.660 -0.003 0.000 0.339 24 W C 0.046 176.556 176.519 -0.015 0.000 1.124 24 W CA -0.674 56.666 57.345 -0.010 0.000 1.262 24 W CB 1.498 30.942 29.460 -0.028 0.000 1.251 24 W HN -0.006 nan 8.180 nan 0.000 0.597 25 S N 0.126 115.946 115.700 0.199 0.000 2.537 25 S HA 0.395 4.863 4.470 -0.004 0.000 0.301 25 S C 0.732 175.373 174.600 0.069 0.000 1.092 25 S CA -0.266 57.994 58.200 0.099 0.000 1.048 25 S CB 1.350 64.583 63.200 0.055 0.000 1.053 25 S HN 0.466 nan 8.310 nan 0.000 0.501 26 T N 0.246 114.824 114.554 0.040 0.000 3.023 26 T HA 0.149 4.497 4.350 -0.004 0.000 0.253 26 T C 1.269 175.965 174.700 -0.005 0.000 1.038 26 T CA 0.423 62.525 62.100 0.004 0.000 0.962 26 T CB -0.324 68.553 68.868 0.015 0.000 1.018 26 T HN 0.809 nan 8.240 nan 0.000 0.521 27 E N 1.713 121.917 120.200 0.007 0.000 2.267 27 E HA -0.189 4.159 4.350 -0.004 0.000 0.197 27 E C 0.816 177.412 176.600 -0.007 0.000 0.998 27 E CA 1.339 57.741 56.400 0.002 0.000 0.830 27 E CB -0.302 29.403 29.700 0.008 0.000 0.751 27 E HN 0.423 nan 8.360 nan 0.000 0.491 28 D N 0.818 121.209 120.400 -0.015 0.000 2.431 28 D HA 0.124 4.761 4.640 -0.004 0.000 0.213 28 D C -0.394 175.878 176.300 -0.047 0.000 1.130 28 D CA -0.076 53.910 54.000 -0.022 0.000 0.834 28 D CB 1.024 41.815 40.800 -0.016 0.000 0.985 28 D HN 0.002 nan 8.370 nan 0.000 0.504 29 V N 1.746 121.620 119.914 -0.066 0.000 2.530 29 V HA 0.115 4.232 4.120 -0.004 0.000 0.282 29 V C 0.469 176.517 176.094 -0.077 0.000 1.048 29 V CA -0.148 62.083 62.300 -0.116 0.000 0.997 29 V CB 1.489 33.226 31.823 -0.144 0.000 0.987 29 V HN -0.050 nan 8.190 nan 0.000 0.477 30 E N 3.403 123.559 120.200 -0.073 0.000 2.171 30 E HA 0.498 4.845 4.350 -0.004 0.000 0.271 30 E C -1.302 175.309 176.600 0.019 0.000 0.916 30 E CA -0.697 55.700 56.400 -0.006 0.000 0.774 30 E CB 2.456 32.184 29.700 0.046 0.000 1.128 30 E HN 0.412 nan 8.360 nan 0.000 0.403 31 V N 4.798 124.730 119.914 0.030 0.000 2.277 31 V HA 0.079 4.197 4.120 -0.004 0.000 0.269 31 V C 0.758 176.894 176.094 0.070 0.000 1.036 31 V CA -0.549 61.783 62.300 0.054 0.000 0.821 31 V CB 0.713 32.555 31.823 0.032 0.000 1.052 31 V HN 0.577 nan 8.190 nan 0.000 0.462 32 K N 1.178 121.641 120.400 0.105 0.000 2.366 32 K HA 0.046 4.363 4.320 -0.004 0.000 0.198 32 K C 0.706 177.344 176.600 0.064 0.000 1.044 32 K CA 0.208 56.544 56.287 0.081 0.000 0.973 32 K CB 0.096 32.651 32.500 0.090 0.000 0.767 32 K HN 0.598 nan 8.250 nan 0.000 0.475 33 D N 2.052 122.496 120.400 0.074 0.000 2.352 33 D HA 0.068 4.706 4.640 -0.004 0.000 0.245 33 D C -1.885 174.452 176.300 0.061 0.000 1.224 33 D CA -2.235 51.804 54.000 0.064 0.000 0.879 33 D CB 1.477 42.321 40.800 0.074 0.000 1.057 33 D HN -0.138 nan 8.370 nan 0.000 0.491 34 P HA -0.158 nan 4.420 nan 0.000 0.217 34 P C 1.267 178.609 177.300 0.071 0.000 1.148 34 P CA 1.095 64.223 63.100 0.046 0.000 0.828 34 P CB 0.158 31.879 31.700 0.036 0.000 0.783 35 S N -1.916 113.837 115.700 0.087 0.000 2.481 35 S HA 0.010 4.478 4.470 -0.004 0.000 0.231 35 S C 1.611 176.335 174.600 0.208 0.000 0.996 35 S CA 0.752 59.030 58.200 0.130 0.000 0.942 35 S CB -1.023 62.228 63.200 0.085 0.000 0.768 35 S HN 0.125 nan 8.310 nan 0.000 0.520 36 L N -0.038 121.286 121.223 0.168 0.000 2.642 36 L HA 0.349 4.687 4.340 -0.004 0.000 0.233 36 L C 2.416 179.383 176.870 0.162 0.000 1.077 36 L CA 0.094 55.061 54.840 0.212 0.000 0.879 36 L CB -0.220 41.916 42.059 0.129 0.000 1.151 36 L HN 0.186 nan 8.230 nan 0.000 0.495 37 K N 1.507 121.953 120.400 0.077 0.000 2.089 37 K HA -0.195 4.123 4.320 -0.004 0.000 0.210 37 K C -0.675 175.879 176.600 -0.076 0.000 1.048 37 K CA 1.819 58.112 56.287 0.010 0.000 0.926 37 K CB -0.603 31.898 32.500 0.001 0.000 0.714 37 K HN 0.180 nan 8.250 nan 0.000 0.448 38 P HA -0.082 nan 4.420 nan 0.000 0.229 38 P C -0.015 176.910 177.300 -0.626 0.000 1.160 38 P CA 1.030 63.838 63.100 -0.486 0.000 0.777 38 P CB 0.118 31.374 31.700 -0.740 0.000 0.814 39 Y N -2.038 118.258 120.300 -0.008 0.000 2.467 39 Y HA 0.310 4.857 4.550 -0.004 0.000 0.250 39 Y C 0.957 176.843 175.900 -0.023 0.000 1.155 39 Y CA -0.429 57.662 58.100 -0.016 0.000 1.249 39 Y CB 0.044 38.499 38.460 -0.009 0.000 1.146 39 Y HN -0.176 nan 8.280 nan 0.000 0.524 40 I N 1.716 122.329 120.570 0.072 0.000 2.297 40 I HA 0.078 4.246 4.170 -0.004 0.000 0.291 40 I C -0.147 175.971 176.117 0.001 0.000 1.033 40 I CA -0.208 61.117 61.300 0.042 0.000 1.253 40 I CB 0.750 38.775 38.000 0.042 0.000 1.396 40 I HN 0.195 nan 8.210 nan 0.000 0.476 41 N N 7.345 126.033 118.700 -0.021 0.000 2.411 41 N HA 0.257 4.995 4.740 -0.004 0.000 0.259 41 N C -0.228 175.311 175.510 0.049 0.000 1.103 41 N CA -0.355 52.674 53.050 -0.035 0.000 0.954 41 N CB 0.664 39.036 38.487 -0.192 0.000 1.085 41 N HN 0.599 nan 8.380 nan 0.000 0.485 42 L N 2.871 124.122 121.223 0.046 0.000 3.141 42 L HA 0.360 4.698 4.340 -0.004 0.000 0.263 42 L C -0.379 176.532 176.870 0.068 0.000 1.312 42 L CA -0.193 54.682 54.840 0.057 0.000 1.012 42 L CB 0.132 42.200 42.059 0.015 0.000 1.408 42 L HN 0.466 nan 8.230 nan 0.000 0.559 43 E N 1.803 122.069 120.200 0.110 0.000 2.227 43 E HA 0.429 4.776 4.350 -0.004 0.000 0.268 43 E C -2.401 174.276 176.600 0.129 0.000 0.907 43 E CA -2.081 54.378 56.400 0.099 0.000 0.786 43 E CB 1.774 31.522 29.700 0.080 0.000 1.191 43 E HN -0.099 nan 8.360 nan 0.000 0.411 44 P HA 0.019 nan 4.420 nan 0.000 0.263 44 P C -0.109 177.212 177.300 0.034 0.000 1.195 44 P CA 0.125 63.249 63.100 0.040 0.000 0.762 44 P CB 0.605 32.322 31.700 0.028 0.000 0.799 65 H N 5.131 124.228 119.070 0.046 0.000 3.067 65 H HA 0.319 4.873 4.556 -0.004 0.000 0.265 65 H C 1.552 176.909 175.328 0.049 0.000 1.234 65 H CA 0.232 56.308 56.048 0.047 0.000 1.452 65 H CB 0.990 30.782 29.762 0.050 0.000 1.527 65 H HN 0.807 nan 8.280 nan 0.000 0.486 66 I N -0.191 120.457 120.570 0.130 0.000 2.335 66 I HA -0.233 3.935 4.170 -0.004 0.000 0.251 66 I C 1.590 177.772 176.117 0.108 0.000 1.129 66 I CA 0.848 62.205 61.300 0.096 0.000 1.402 66 I CB -0.403 37.637 38.000 0.066 0.000 1.069 66 I HN 0.160 nan 8.210 nan 0.000 0.424 67 V N 1.503 121.498 119.914 0.134 0.000 2.358 67 V HA -0.200 3.918 4.120 -0.004 0.000 0.246 67 V C 2.577 178.716 176.094 0.075 0.000 1.047 67 V CA 2.063 64.441 62.300 0.128 0.000 1.035 67 V CB -0.754 31.170 31.823 0.168 0.000 0.658 67 V HN 0.449 nan 8.190 nan 0.000 0.452 68 E N -0.112 120.153 120.200 0.108 0.000 2.110 68 E HA -0.213 4.135 4.350 -0.004 0.000 0.193 68 E C 2.488 179.134 176.600 0.076 0.000 0.988 68 E CA 1.115 57.572 56.400 0.095 0.000 0.804 68 E CB -0.152 29.627 29.700 0.132 0.000 0.745 68 E HN 0.510 nan 8.360 nan 0.000 0.458 69 R N 0.265 120.816 120.500 0.085 0.000 2.081 69 R HA -0.137 4.201 4.340 -0.004 0.000 0.235 69 R C 2.466 178.792 176.300 0.043 0.000 1.131 69 R CA 0.871 57.009 56.100 0.063 0.000 0.960 69 R CB -0.348 29.990 30.300 0.063 0.000 0.856 69 R HN 0.118 nan 8.270 nan 0.000 0.436 70 L N 1.275 122.520 121.223 0.037 0.000 2.017 70 L HA -0.147 4.191 4.340 -0.004 0.000 0.208 70 L C 1.963 178.815 176.870 -0.031 0.000 1.073 70 L CA 1.666 56.511 54.840 0.008 0.000 0.745 70 L CB -0.351 41.712 42.059 0.006 0.000 0.894 70 L HN 0.140 nan 8.230 nan 0.000 0.432 71 I N -0.043 120.501 120.570 -0.043 0.000 2.208 71 I HA -0.347 3.821 4.170 -0.004 0.000 0.245 71 I C 2.145 178.258 176.117 -0.007 0.000 1.097 71 I CA 1.367 62.636 61.300 -0.052 0.000 1.363 71 I CB -0.601 37.389 38.000 -0.016 0.000 1.051 71 I HN 0.420 nan 8.210 nan 0.000 0.413 72 N N 0.887 119.599 118.700 0.019 0.000 2.120 72 N HA -0.161 4.576 4.740 -0.004 0.000 0.188 72 N C 1.788 177.319 175.510 0.034 0.000 1.024 72 N CA 1.159 54.228 53.050 0.032 0.000 0.852 72 N CB -0.239 38.271 38.487 0.039 0.000 1.003 72 N HN 0.300 nan 8.380 nan 0.000 0.424 73 K N 0.896 121.315 120.400 0.033 0.000 2.057 73 K HA 0.017 4.335 4.320 -0.004 0.000 0.206 73 K C 2.162 178.799 176.600 0.062 0.000 1.050 73 K CA 0.423 56.738 56.287 0.047 0.000 0.935 73 K CB -0.778 31.752 32.500 0.050 0.000 0.715 73 K HN 0.043 nan 8.250 nan 0.000 0.439 74 V N 1.898 121.828 119.914 0.028 0.000 2.427 74 V HA -0.175 3.943 4.120 -0.004 0.000 0.248 74 V C 2.496 178.654 176.094 0.106 0.000 1.051 74 V CA 1.474 63.795 62.300 0.035 0.000 1.048 74 V CB -0.429 31.284 31.823 -0.183 0.000 0.666 74 V HN 0.326 nan 8.190 nan 0.000 0.456 75 M N -0.169 119.465 119.600 0.057 0.000 2.213 75 M HA -0.166 4.312 4.480 -0.004 0.000 0.263 75 M C 1.935 178.279 176.300 0.073 0.000 1.062 75 M CA 1.749 57.089 55.300 0.067 0.000 1.105 75 M CB -0.101 32.525 32.600 0.044 0.000 1.385 75 M HN 0.210 nan 8.290 nan 0.000 0.417 76 R N -0.896 119.645 120.500 0.068 0.000 2.388 76 R HA 0.168 4.505 4.340 -0.004 0.000 0.247 76 R C 1.263 177.595 176.300 0.054 0.000 0.931 76 R CA -0.147 55.984 56.100 0.052 0.000 1.082 76 R CB 0.292 30.617 30.300 0.041 0.000 1.135 76 R HN 0.296 nan 8.270 nan 0.000 0.525 77 S N -0.677 115.080 115.700 0.095 0.000 2.612 77 S HA 0.436 4.904 4.470 -0.004 0.000 0.193 77 S C 0.887 175.483 174.600 -0.006 0.000 0.898 77 S CA 0.541 58.783 58.200 0.070 0.000 0.872 77 S CB 0.707 64.020 63.200 0.188 0.000 0.843 77 S HN 0.522 nan 8.310 nan 0.000 0.611 78 G N -1.194 107.620 108.800 0.023 0.000 2.498 78 G HA2 0.430 4.387 3.960 -0.004 0.000 0.181 78 G HA3 0.430 4.387 3.960 -0.004 0.000 0.181 78 G C 0.058 174.897 174.900 -0.101 0.000 1.169 78 G CA 0.278 45.322 45.100 -0.094 0.000 0.992 78 G HN 1.315 nan 8.290 nan 0.000 0.490 79 G N -0.814 107.834 108.800 -0.253 0.000 2.131 79 G HA2 0.156 4.114 3.960 -0.004 0.000 0.201 79 G HA3 0.156 4.114 3.960 -0.004 0.000 0.201 79 G C 0.781 175.702 174.900 0.034 0.000 1.000 79 G CA 1.116 46.129 45.100 -0.146 0.000 0.680 79 G HN 2.229 nan 8.290 nan 0.000 0.514 99 K N 1.232 121.645 120.400 0.021 0.000 2.211 99 K HA -0.021 4.297 4.320 -0.004 0.000 0.203 99 K C 1.816 178.438 176.600 0.037 0.000 1.050 99 K CA 0.902 57.208 56.287 0.032 0.000 0.945 99 K CB -0.062 32.457 32.500 0.031 0.000 0.732 99 K HN 0.451 nan 8.250 nan 0.000 0.451 100 K N 0.952 121.368 120.400 0.027 0.000 2.076 100 K HA -0.062 4.256 4.320 -0.004 0.000 0.204 100 K C 1.892 178.522 176.600 0.049 0.000 1.051 100 K CA 0.655 56.962 56.287 0.034 0.000 0.949 100 K CB 0.228 32.737 32.500 0.015 0.000 0.726 100 K HN -0.115 nan 8.250 nan 0.000 0.443 101 V N 1.186 121.112 119.914 0.020 0.000 2.407 101 V HA -0.212 3.906 4.120 -0.004 0.000 0.248 101 V C 2.392 178.539 176.094 0.087 0.000 1.055 101 V CA 1.825 64.136 62.300 0.019 0.000 1.049 101 V CB -0.517 31.294 31.823 -0.019 0.000 0.662 101 V HN 0.300 nan 8.190 nan 0.000 0.455 102 R N 0.892 121.430 120.500 0.064 0.000 2.070 102 R HA -0.120 4.218 4.340 -0.004 0.000 0.233 102 R C 2.268 178.601 176.300 0.056 0.000 1.137 102 R CA 1.952 58.091 56.100 0.066 0.000 0.945 102 R CB -0.977 29.362 30.300 0.064 0.000 0.845 102 R HN 0.452 nan 8.270 nan 0.000 0.430 103 A N -0.781 122.068 122.820 0.048 0.000 1.933 103 A HA -0.208 4.110 4.320 -0.004 0.000 0.218 103 A C 2.159 179.724 177.584 -0.033 0.000 1.175 103 A CA 1.567 53.597 52.037 -0.010 0.000 0.628 103 A CB -0.950 18.055 19.000 0.008 0.000 0.814 103 A HN 0.619 nan 8.150 nan 0.000 0.444 104 Y N 0.648 120.897 120.300 -0.085 0.000 2.145 104 Y HA -0.201 4.347 4.550 -0.003 0.000 0.286 104 Y C 2.324 178.160 175.900 -0.108 0.000 1.145 104 Y CA 2.161 60.204 58.100 -0.095 0.000 1.148 104 Y CB -0.001 38.426 38.460 -0.054 0.000 0.981 104 Y HN 0.294 nan 8.280 nan 0.000 0.507 105 E N -0.213 120.062 120.200 0.125 0.000 2.106 105 E HA -0.147 4.200 4.350 -0.004 0.000 0.192 105 E C 2.449 178.989 176.600 -0.099 0.000 0.984 105 E CA 1.279 57.700 56.400 0.036 0.000 0.806 105 E CB -0.637 29.120 29.700 0.095 0.000 0.750 105 E HN 0.434 nan 8.360 nan 0.000 0.458 106 V N 0.924 120.758 119.914 -0.133 0.000 2.295 106 V HA -0.210 3.907 4.120 -0.004 0.000 0.246 106 V C 2.545 178.440 176.094 -0.332 0.000 1.049 106 V CA 1.336 63.504 62.300 -0.220 0.000 1.024 106 V CB -0.506 31.116 31.823 -0.334 0.000 0.648 106 V HN 0.065 nan 8.190 nan 0.000 0.447 107 V N -0.227 119.429 119.914 -0.429 0.000 2.343 107 V HA -0.283 3.835 4.120 -0.004 0.000 0.247 107 V C 2.410 178.041 176.094 -0.773 0.000 1.051 107 V CA 2.309 64.224 62.300 -0.641 0.000 1.036 107 V CB -0.651 30.752 31.823 -0.701 0.000 0.654 107 V HN 0.537 nan 8.190 nan 0.000 0.451 108 K N 0.070 120.129 120.400 -0.568 0.000 2.026 108 K HA -0.270 4.048 4.320 -0.004 0.000 0.208 108 K C 2.219 178.793 176.600 -0.044 0.000 1.048 108 K CA 1.980 58.089 56.287 -0.297 0.000 0.929 108 K CB -0.103 32.252 32.500 -0.242 0.000 0.713 108 K HN 0.409 nan 8.250 nan 0.000 0.439 109 E N 0.537 120.694 120.200 -0.072 0.000 2.106 109 E HA -0.113 4.235 4.350 -0.004 0.000 0.192 109 E C 1.573 178.182 176.600 0.015 0.000 0.984 109 E CA 1.487 57.894 56.400 0.012 0.000 0.806 109 E CB -0.231 29.468 29.700 -0.003 0.000 0.750 109 E HN 0.372 nan 8.360 nan 0.000 0.458 110 A N 0.066 122.843 122.820 -0.071 0.000 1.902 110 A HA -0.139 4.179 4.320 -0.004 0.000 0.217 110 A C 2.020 179.667 177.584 0.106 0.000 1.181 110 A CA 1.422 53.446 52.037 -0.022 0.000 0.623 110 A CB -0.867 18.070 19.000 -0.105 0.000 0.818 110 A HN 0.346 nan 8.150 nan 0.000 0.443 111 F N 0.390 120.218 119.950 -0.203 0.000 2.134 111 F HA -0.087 4.438 4.527 -0.003 0.000 0.299 111 F C 2.217 177.895 175.800 -0.203 0.000 1.097 111 F CA 1.239 59.002 58.000 -0.395 0.000 1.264 111 F CB -0.828 37.643 39.000 -0.881 0.000 1.001 111 F HN 0.244 nan 8.300 nan 0.000 0.479 112 K N 0.146 120.702 120.400 0.261 0.000 2.057 112 K HA -0.153 4.165 4.320 -0.004 0.000 0.207 112 K C 2.118 178.805 176.600 0.146 0.000 1.049 112 K CA 1.449 57.913 56.287 0.295 0.000 0.931 112 K CB -0.342 32.317 32.500 0.265 0.000 0.714 112 K HN 0.232 nan 8.250 nan 0.000 0.440 113 I N 0.960 121.590 120.570 0.100 0.000 2.202 113 I HA -0.273 3.894 4.170 -0.004 0.000 0.242 113 I C 2.255 178.395 176.117 0.040 0.000 1.091 113 I CA 1.201 62.540 61.300 0.064 0.000 1.368 113 I CB -0.252 37.780 38.000 0.053 0.000 1.058 113 I HN 0.105 nan 8.210 nan 0.000 0.410 114 I N 0.633 121.214 120.570 0.018 0.000 2.208 114 I HA -0.335 3.833 4.170 -0.004 0.000 0.245 114 I C 2.619 178.710 176.117 -0.044 0.000 1.097 114 I CA 1.624 62.907 61.300 -0.029 0.000 1.363 114 I CB -0.367 37.574 38.000 -0.098 0.000 1.051 114 I HN 0.310 nan 8.210 nan 0.000 0.413 115 E N 0.959 121.133 120.200 -0.043 0.000 2.077 115 E HA -0.228 4.120 4.350 -0.004 0.000 0.193 115 E C 2.120 178.737 176.600 0.029 0.000 0.989 115 E CA 1.043 57.436 56.400 -0.012 0.000 0.800 115 E CB 0.217 29.960 29.700 0.072 0.000 0.746 115 E HN 0.247 nan 8.360 nan 0.000 0.452 116 K N 0.423 120.851 120.400 0.047 0.000 2.057 116 K HA -0.091 4.227 4.320 -0.004 0.000 0.206 116 K C 2.209 178.828 176.600 0.032 0.000 1.050 116 K CA 1.038 57.352 56.287 0.045 0.000 0.935 116 K CB -0.231 32.299 32.500 0.051 0.000 0.715 116 K HN 0.166 nan 8.250 nan 0.000 0.439 117 R N 0.202 120.718 120.500 0.027 0.000 2.090 117 R HA -0.049 4.289 4.340 -0.004 0.000 0.228 117 R C 2.280 178.594 176.300 0.023 0.000 1.110 117 R CA 1.767 57.881 56.100 0.024 0.000 0.973 117 R CB -0.198 30.116 30.300 0.024 0.000 0.869 117 R HN 0.370 nan 8.270 nan 0.000 0.440 118 T N -4.157 110.409 114.554 0.019 0.000 3.037 118 T HA 0.186 4.534 4.350 -0.004 0.000 0.252 118 T C 1.479 176.197 174.700 0.029 0.000 1.073 118 T CA 0.601 62.718 62.100 0.029 0.000 1.091 118 T CB 0.797 69.684 68.868 0.032 0.000 0.935 118 T HN 0.352 nan 8.240 nan 0.000 0.488 119 G N 1.549 110.361 108.800 0.019 0.000 2.159 119 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.256 119 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.256 119 G C -0.067 174.840 174.900 0.012 0.000 0.977 119 G CA 0.431 45.545 45.100 0.022 0.000 0.652 119 G HN 0.723 nan 8.290 nan 0.000 0.531 120 K N -0.170 120.220 120.400 -0.016 0.000 2.238 120 K HA 0.436 4.754 4.320 -0.004 0.000 0.239 120 K C 0.047 176.562 176.600 -0.141 0.000 0.987 120 K CA -1.053 55.196 56.287 -0.064 0.000 0.857 120 K CB 0.788 33.243 32.500 -0.074 0.000 1.154 120 K HN 0.059 nan 8.250 nan 0.000 0.439 121 N N 2.345 120.935 118.700 -0.184 0.000 2.411 121 N HA -0.018 4.720 4.740 -0.004 0.000 0.265 121 N C -1.901 173.325 175.510 -0.473 0.000 1.266 121 N CA -1.168 51.729 53.050 -0.255 0.000 0.889 121 N CB 0.806 39.163 38.487 -0.218 0.000 1.069 121 N HN 0.238 nan 8.380 nan 0.000 0.476 122 P HA -0.088 nan 4.420 nan 0.000 0.218 122 P C 1.454 178.117 177.300 -1.061 0.000 1.148 122 P CA 1.149 63.685 63.100 -0.940 0.000 0.822 122 P CB 0.253 31.110 31.700 -1.404 0.000 0.784 123 I N -0.878 119.096 120.570 -0.992 0.000 2.315 123 I HA -0.236 3.932 4.170 -0.004 0.000 0.248 123 I C 2.610 178.401 176.117 -0.543 0.000 1.117 123 I CA 1.303 62.172 61.300 -0.718 0.000 1.404 123 I CB -0.553 37.179 38.000 -0.447 0.000 1.071 123 I HN -0.028 nan 8.210 nan 0.000 0.419 124 Q N 1.093 120.545 119.800 -0.580 0.000 2.119 124 Q HA -0.122 4.216 4.340 -0.004 0.000 0.201 124 Q C 2.091 177.514 176.000 -0.962 0.000 0.972 124 Q CA 1.708 57.068 55.803 -0.738 0.000 0.847 124 Q CB -0.210 28.063 28.738 -0.775 0.000 0.903 124 Q HN 0.338 nan 8.270 nan 0.000 0.433 125 V N 0.673 120.155 119.914 -0.721 0.000 2.427 125 V HA -0.200 3.917 4.120 -0.004 0.000 0.248 125 V C 2.216 178.166 176.094 -0.239 0.000 1.051 125 V CA 1.478 63.525 62.300 -0.422 0.000 1.048 125 V CB -0.755 30.925 31.823 -0.239 0.000 0.666 125 V HN 0.428 nan 8.190 nan 0.000 0.456 126 L N 0.120 121.157 121.223 -0.309 0.000 2.046 126 L HA -0.106 4.232 4.340 -0.004 0.000 0.208 126 L C 2.352 179.163 176.870 -0.099 0.000 1.077 126 L CA 1.819 56.562 54.840 -0.162 0.000 0.747 126 L CB -0.579 41.370 42.059 -0.185 0.000 0.896 126 L HN 0.112 nan 8.230 nan 0.000 0.432 127 V N -1.123 118.678 119.914 -0.189 0.000 2.343 127 V HA -0.276 3.842 4.120 -0.004 0.000 0.247 127 V C 2.325 178.451 176.094 0.054 0.000 1.051 127 V CA 1.947 64.185 62.300 -0.103 0.000 1.036 127 V CB -0.833 30.874 31.823 -0.193 0.000 0.654 127 V HN 0.565 nan 8.190 nan 0.000 0.451 128 W N 0.088 121.355 121.300 -0.055 0.000 2.358 128 W HA -0.099 4.560 4.660 -0.000 0.000 0.303 128 W C 2.718 179.212 176.519 -0.042 0.000 1.208 128 W CA 1.351 58.666 57.345 -0.050 0.000 1.274 128 W CB -1.456 27.964 29.460 -0.067 0.000 1.138 128 W HN 0.311 nan 8.180 nan 0.000 0.515 129 A N 0.310 123.245 122.820 0.190 0.000 1.902 129 A HA -0.177 4.141 4.320 -0.004 0.000 0.217 129 A C 2.064 179.711 177.584 0.104 0.000 1.181 129 A CA 1.912 54.016 52.037 0.112 0.000 0.623 129 A CB -0.983 18.065 19.000 0.080 0.000 0.818 129 A HN 0.215 nan 8.150 nan 0.000 0.443 130 I N -0.545 120.080 120.570 0.091 0.000 2.179 130 I HA -0.257 3.911 4.170 -0.004 0.000 0.242 130 I C 2.479 178.651 176.117 0.092 0.000 1.088 130 I CA 1.637 62.985 61.300 0.081 0.000 1.357 130 I CB -0.475 37.562 38.000 0.062 0.000 1.051 130 I HN 0.425 nan 8.210 nan 0.000 0.409 131 E N 0.665 120.931 120.200 0.110 0.000 2.153 131 E HA -0.210 4.138 4.350 -0.004 0.000 0.194 131 E C 1.708 178.371 176.600 0.104 0.000 0.988 131 E CA 1.292 57.757 56.400 0.108 0.000 0.811 131 E CB -0.205 29.576 29.700 0.136 0.000 0.746 131 E HN 0.597 nan 8.360 nan 0.000 0.466 132 N N -0.229 118.539 118.700 0.113 0.000 2.376 132 N HA 0.008 4.746 4.740 -0.004 0.000 0.177 132 N C 1.408 177.068 175.510 0.249 0.000 1.024 132 N CA 0.499 53.638 53.050 0.148 0.000 0.893 132 N CB 0.242 38.741 38.487 0.020 0.000 0.980 132 N HN 0.022 nan 8.380 nan 0.000 0.439 133 A N 0.350 123.273 122.820 0.172 0.000 2.308 133 A HA 0.470 4.787 4.320 -0.004 0.000 0.217 133 A C 0.680 178.304 177.584 0.067 0.000 1.216 133 A CA -0.236 51.883 52.037 0.136 0.000 0.864 133 A CB 0.233 19.304 19.000 0.118 0.000 0.902 133 A HN 0.205 nan 8.150 nan 0.000 0.499 134 A N 2.358 125.217 122.820 0.066 0.000 2.310 134 A HA 0.581 4.898 4.320 -0.004 0.000 0.300 134 A C -2.497 175.098 177.584 0.019 0.000 1.269 134 A CA -1.614 50.445 52.037 0.037 0.000 0.909 134 A CB -0.091 18.933 19.000 0.042 0.000 1.144 134 A HN 0.257 nan 8.150 nan 0.000 0.540 135 P HA 0.131 nan 4.420 nan 0.000 0.271 135 P C 0.093 177.385 177.300 -0.013 0.000 1.216 135 P CA -0.124 62.963 63.100 -0.021 0.000 0.776 135 P CB 0.903 32.580 31.700 -0.038 0.000 0.881 136 R N 1.017 121.509 120.500 -0.013 0.000 2.275 136 R HA 0.046 4.384 4.340 -0.004 0.000 0.199 136 R C 0.860 177.151 176.300 -0.014 0.000 0.989 136 R CA 0.653 56.748 56.100 -0.008 0.000 1.016 136 R CB 0.173 30.472 30.300 -0.002 0.000 0.918 136 R HN 0.673 nan 8.270 nan 0.000 0.473 137 E N -0.939 119.249 120.200 -0.020 0.000 2.423 137 E HA 0.304 4.651 4.350 -0.004 0.000 0.280 137 E C -1.480 175.106 176.600 -0.024 0.000 1.030 137 E CA -0.947 55.441 56.400 -0.019 0.000 0.812 137 E CB 1.738 31.428 29.700 -0.017 0.000 1.313 137 E HN -0.269 nan 8.360 nan 0.000 0.456 138 D N -0.264 120.126 120.400 -0.017 0.000 2.781 138 D HA 0.544 5.182 4.640 -0.004 0.000 0.295 138 D C -1.181 175.117 176.300 -0.003 0.000 1.143 138 D CA -0.021 53.970 54.000 -0.016 0.000 1.076 138 D CB 2.390 43.184 40.800 -0.009 0.000 1.444 138 D HN 0.641 nan 8.370 nan 0.000 0.567 139 T N -2.789 111.772 114.554 0.011 0.000 2.864 139 T HA 0.582 4.929 4.350 -0.004 0.000 0.299 139 T C -0.845 173.901 174.700 0.077 0.000 1.166 139 T CA -0.718 61.410 62.100 0.047 0.000 1.007 139 T CB 1.676 70.574 68.868 0.050 0.000 1.219 139 T HN 0.202 nan 8.240 nan 0.000 0.506 140 T N 0.935 115.550 114.554 0.102 0.000 2.841 140 T HA 0.598 4.946 4.350 -0.004 0.000 0.285 140 T C -0.429 174.343 174.700 0.120 0.000 0.991 140 T CA -0.442 61.715 62.100 0.094 0.000 0.966 140 T CB 0.965 69.871 68.868 0.063 0.000 0.962 140 T HN 0.731 nan 8.240 nan 0.000 0.438 141 S N 2.632 118.392 115.700 0.101 0.000 2.584 141 S HA 0.553 5.021 4.470 -0.004 0.000 0.273 141 S C -0.309 174.322 174.600 0.052 0.000 1.311 141 S CA -0.619 57.606 58.200 0.041 0.000 1.034 141 S CB 1.146 64.343 63.200 -0.004 0.000 0.939 141 S HN 0.632 nan 8.310 nan 0.000 0.513 142 V N 3.916 123.870 119.914 0.066 0.000 2.558 142 V HA 0.215 4.333 4.120 -0.004 0.000 0.261 142 V C -0.375 175.811 176.094 0.153 0.000 0.958 142 V CA -0.358 62.025 62.300 0.139 0.000 0.852 142 V CB 1.138 33.083 31.823 0.204 0.000 1.067 142 V HN 0.841 nan 8.190 nan 0.000 0.468 143 M N 6.105 125.747 119.600 0.070 0.000 3.011 143 M HA 0.340 4.818 4.480 -0.004 0.000 0.292 143 M C -0.758 175.579 176.300 0.060 0.000 1.440 143 M CA -0.290 55.016 55.300 0.010 0.000 1.552 143 M CB -0.563 32.025 32.600 -0.020 0.000 1.187 143 M HN 0.536 nan 8.290 nan 0.000 0.520 144 F N 1.405 121.399 119.950 0.074 0.000 2.421 144 F HA 0.766 5.291 4.527 -0.004 0.000 0.337 144 F C 0.695 176.527 175.800 0.053 0.000 1.105 144 F CA -0.046 57.966 58.000 0.020 0.000 1.049 144 F CB 0.405 39.373 39.000 -0.053 0.000 1.139 144 F HN 0.702 nan 8.300 nan 0.000 0.479 145 G N 2.644 111.571 108.800 0.211 0.000 2.559 145 G HA2 -0.091 3.866 3.960 -0.004 0.000 0.282 145 G HA3 -0.091 3.866 3.960 -0.004 0.000 0.282 145 G C 0.716 175.635 174.900 0.032 0.000 1.177 145 G CA 0.053 45.233 45.100 0.132 0.000 0.960 145 G HN 1.704 nan 8.290 nan 0.000 0.540 146 G N -0.198 108.598 108.800 -0.007 0.000 3.596 146 G HA2 0.590 4.548 3.960 -0.004 0.000 0.274 146 G HA3 0.590 4.548 3.960 -0.004 0.000 0.274 146 G C 0.084 174.936 174.900 -0.080 0.000 1.007 146 G CA 0.491 45.573 45.100 -0.030 0.000 0.825 146 G HN 0.800 nan 8.290 nan 0.000 0.508 147 I N 0.954 121.446 120.570 -0.130 0.000 2.656 147 I HA 0.374 4.541 4.170 -0.004 0.000 0.292 147 I C -0.476 175.484 176.117 -0.262 0.000 1.144 147 I CA -1.224 59.938 61.300 -0.231 0.000 1.038 147 I CB 2.561 40.362 38.000 -0.331 0.000 1.244 147 I HN 0.086 nan 8.210 nan 0.000 0.420 148 R N 4.543 124.865 120.500 -0.296 0.000 2.297 148 R HA 0.577 4.914 4.340 -0.004 0.000 0.308 148 R C -1.864 174.206 176.300 -0.383 0.000 1.029 148 R CA -0.429 55.535 56.100 -0.226 0.000 0.929 148 R CB 0.849 31.022 30.300 -0.212 0.000 1.046 148 R HN 0.356 nan 8.270 nan 0.000 0.461 149 Y N 0.897 121.007 120.300 -0.315 0.000 2.487 149 Y HA 0.364 4.912 4.550 -0.004 0.000 0.337 149 Y C 0.314 176.060 175.900 -0.257 0.000 1.076 149 Y CA -0.904 57.057 58.100 -0.232 0.000 1.115 149 Y CB 1.495 39.907 38.460 -0.080 0.000 1.235 149 Y HN 0.498 nan 8.280 nan 0.000 0.468 150 H N 1.122 120.269 119.070 0.129 0.000 2.466 150 H HA 0.646 5.201 4.556 -0.003 0.000 0.338 150 H C -1.191 174.193 175.328 0.093 0.000 1.091 150 H CA -0.624 55.471 56.048 0.079 0.000 1.207 150 H CB 1.788 31.565 29.762 0.025 0.000 1.466 150 H HN 0.362 nan 8.280 nan 0.000 0.493 151 V N 1.921 121.960 119.914 0.208 0.000 2.577 151 V HA 0.413 4.531 4.120 -0.004 0.000 0.303 151 V C 0.282 176.431 176.094 0.092 0.000 1.042 151 V CA -1.154 61.225 62.300 0.132 0.000 0.872 151 V CB 1.584 33.471 31.823 0.107 0.000 0.998 151 V HN 0.932 nan 8.190 nan 0.000 0.423 152 A N 4.498 127.355 122.820 0.063 0.000 2.440 152 A HA 0.727 5.045 4.320 -0.004 0.000 0.251 152 A C -0.019 177.583 177.584 0.029 0.000 1.089 152 A CA -0.010 52.048 52.037 0.034 0.000 0.779 152 A CB 0.493 19.505 19.000 0.020 0.000 1.022 152 A HN 1.682 nan 8.150 nan 0.000 0.492 153 V N 0.276 120.202 119.914 0.020 0.000 3.130 153 V HA 0.543 4.661 4.120 -0.004 0.000 0.310 153 V C -0.209 175.887 176.094 0.003 0.000 1.158 153 V CA -1.101 61.208 62.300 0.014 0.000 1.029 153 V CB 1.711 33.545 31.823 0.019 0.000 1.057 153 V HN 0.890 nan 8.190 nan 0.000 0.436 154 D N 1.060 121.459 120.400 -0.001 0.000 2.399 154 D HA 0.254 4.892 4.640 -0.004 0.000 0.241 154 D C -0.895 175.396 176.300 -0.015 0.000 1.133 154 D CA 0.057 54.051 54.000 -0.009 0.000 0.890 154 D CB 1.563 42.357 40.800 -0.011 0.000 1.201 154 D HN 0.775 nan 8.370 nan 0.000 0.432 155 I N 2.089 122.645 120.570 -0.024 0.000 2.447 155 I HA 0.130 4.297 4.170 -0.004 0.000 0.287 155 I C 0.114 176.200 176.117 -0.053 0.000 1.023 155 I CA -0.506 60.776 61.300 -0.031 0.000 1.083 155 I CB 1.533 39.517 38.000 -0.026 0.000 1.245 155 I HN 0.395 nan 8.210 nan 0.000 0.434 156 S N 6.561 122.221 115.700 -0.067 0.000 2.584 156 S HA 0.359 4.827 4.470 -0.004 0.000 0.270 156 S C -1.979 172.527 174.600 -0.157 0.000 1.346 156 S CA -0.713 57.418 58.200 -0.116 0.000 1.018 156 S CB 0.922 64.054 63.200 -0.113 0.000 0.899 156 S HN 0.526 nan 8.310 nan 0.000 0.542 157 P HA -0.069 nan 4.420 nan 0.000 0.215 157 P C 1.420 178.594 177.300 -0.210 0.000 1.153 157 P CA 1.138 64.035 63.100 -0.338 0.000 0.853 157 P CB -0.043 31.111 31.700 -0.910 0.000 0.788 158 L N -1.339 119.759 121.223 -0.209 0.000 2.156 158 L HA -0.066 4.272 4.340 -0.004 0.000 0.208 158 L C 2.713 179.554 176.870 -0.049 0.000 1.095 158 L CA 1.114 55.901 54.840 -0.088 0.000 0.770 158 L CB -0.520 41.501 42.059 -0.064 0.000 0.914 158 L HN -0.077 nan 8.230 nan 0.000 0.439 159 R N 0.428 120.894 120.500 -0.058 0.000 2.115 159 R HA -0.093 4.245 4.340 -0.004 0.000 0.226 159 R C 2.417 178.705 176.300 -0.020 0.000 1.100 159 R CA 0.812 56.894 56.100 -0.030 0.000 0.980 159 R CB 0.052 30.334 30.300 -0.030 0.000 0.875 159 R HN 0.251 nan 8.270 nan 0.000 0.445 160 R N 0.242 120.724 120.500 -0.031 0.000 2.083 160 R HA -0.119 4.219 4.340 -0.004 0.000 0.237 160 R C 2.333 178.637 176.300 0.006 0.000 1.137 160 R CA 1.636 57.727 56.100 -0.014 0.000 0.951 160 R CB -0.386 29.902 30.300 -0.019 0.000 0.851 160 R HN 0.255 nan 8.270 nan 0.000 0.434 161 L N 0.082 121.309 121.223 0.007 0.000 2.027 161 L HA -0.183 4.155 4.340 -0.004 0.000 0.206 161 L C 2.121 179.008 176.870 0.030 0.000 1.074 161 L CA 1.513 56.369 54.840 0.026 0.000 0.745 161 L CB -0.531 41.546 42.059 0.031 0.000 0.898 161 L HN 0.183 nan 8.230 nan 0.000 0.433 162 D N -0.252 120.161 120.400 0.021 0.000 2.123 162 D HA -0.172 4.466 4.640 -0.004 0.000 0.196 162 D C 2.150 178.470 176.300 0.033 0.000 0.992 162 D CA 0.995 55.011 54.000 0.027 0.000 0.833 162 D CB 0.208 41.019 40.800 0.019 0.000 0.954 162 D HN -0.009 nan 8.370 nan 0.000 0.455 163 V N 0.481 120.410 119.914 0.026 0.000 2.295 163 V HA -0.213 3.905 4.120 -0.004 0.000 0.246 163 V C 2.471 178.590 176.094 0.041 0.000 1.049 163 V CA 1.768 64.085 62.300 0.028 0.000 1.024 163 V CB -0.804 31.026 31.823 0.011 0.000 0.648 163 V HN 0.347 nan 8.190 nan 0.000 0.447 164 A N -0.360 122.484 122.820 0.040 0.000 1.877 164 A HA -0.159 4.158 4.320 -0.004 0.000 0.216 164 A C 2.206 179.834 177.584 0.072 0.000 1.186 164 A CA 1.821 53.891 52.037 0.055 0.000 0.620 164 A CB -0.542 18.492 19.000 0.057 0.000 0.822 164 A HN 0.497 nan 8.150 nan 0.000 0.443 165 L N -1.208 120.055 121.223 0.065 0.000 2.093 165 L HA -0.140 4.197 4.340 -0.004 0.000 0.208 165 L C 2.806 179.725 176.870 0.082 0.000 1.085 165 L CA 1.542 56.424 54.840 0.070 0.000 0.755 165 L CB -0.450 41.643 42.059 0.057 0.000 0.904 165 L HN 0.467 nan 8.230 nan 0.000 0.435 166 R N 0.759 121.307 120.500 0.080 0.000 2.073 166 R HA -0.166 4.172 4.340 -0.004 0.000 0.234 166 R C 1.900 178.281 176.300 0.136 0.000 1.134 166 R CA 2.026 58.181 56.100 0.092 0.000 0.952 166 R CB -0.261 30.085 30.300 0.077 0.000 0.850 166 R HN 0.485 nan 8.270 nan 0.000 0.433 167 N N -0.035 118.758 118.700 0.154 0.000 2.244 167 N HA -0.104 4.633 4.740 -0.004 0.000 0.183 167 N C 1.858 177.548 175.510 0.299 0.000 1.016 167 N CA 1.046 54.254 53.050 0.263 0.000 0.866 167 N CB -0.014 38.554 38.487 0.135 0.000 0.980 167 N HN 0.240 nan 8.380 nan 0.000 0.430 168 I N 1.037 121.722 120.570 0.191 0.000 2.252 168 I HA -0.207 3.961 4.170 -0.004 0.000 0.245 168 I C 2.466 178.684 176.117 0.168 0.000 1.102 168 I CA 0.681 62.086 61.300 0.175 0.000 1.385 168 I CB -0.234 37.839 38.000 0.121 0.000 1.064 168 I HN 0.144 nan 8.210 nan 0.000 0.414 169 A N 0.500 123.408 122.820 0.147 0.000 1.898 169 A HA -0.152 4.166 4.320 -0.004 0.000 0.216 169 A C 2.131 179.821 177.584 0.177 0.000 1.181 169 A CA 1.339 53.477 52.037 0.167 0.000 0.620 169 A CB -0.616 18.465 19.000 0.134 0.000 0.819 169 A HN 0.270 nan 8.150 nan 0.000 0.442 170 L N -0.100 121.196 121.223 0.122 0.000 2.017 170 L HA -0.049 4.288 4.340 -0.004 0.000 0.208 170 L C 2.758 179.561 176.870 -0.112 0.000 1.073 170 L CA 1.972 56.817 54.840 0.008 0.000 0.745 170 L CB -1.253 40.822 42.059 0.027 0.000 0.894 170 L HN 0.391 nan 8.230 nan 0.000 0.432 171 G N -1.286 107.492 108.800 -0.036 0.000 2.440 171 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.218 171 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.218 171 G C 1.687 176.602 174.900 0.026 0.000 1.154 171 G CA 0.927 45.985 45.100 -0.070 0.000 0.767 171 G HN 0.514 nan 8.290 nan 0.000 0.552 172 A N 0.506 123.406 122.820 0.133 0.000 1.877 172 A HA -0.014 4.304 4.320 -0.004 0.000 0.216 172 A C 2.645 180.329 177.584 0.167 0.000 1.186 172 A CA 2.318 54.487 52.037 0.219 0.000 0.620 172 A CB -0.953 18.254 19.000 0.346 0.000 0.822 172 A HN 0.415 nan 8.150 nan 0.000 0.443 173 S N -0.512 115.246 115.700 0.096 0.000 2.370 173 S HA -0.083 4.385 4.470 -0.004 0.000 0.226 173 S C 2.151 176.634 174.600 -0.195 0.000 1.033 173 S CA 1.673 59.703 58.200 -0.283 0.000 1.011 173 S CB -0.467 62.600 63.200 -0.222 0.000 0.852 173 S HN 0.804 nan 8.310 nan 0.000 0.457 174 A N 1.238 123.985 122.820 -0.121 0.000 1.873 174 A HA -0.049 4.268 4.320 -0.004 0.000 0.215 174 A C 2.123 179.697 177.584 -0.016 0.000 1.186 174 A CA 1.492 53.477 52.037 -0.087 0.000 0.616 174 A CB -0.514 18.385 19.000 -0.168 0.000 0.823 174 A HN 0.605 nan 8.150 nan 0.000 0.442 175 K N -0.746 119.647 120.400 -0.012 0.000 2.057 175 K HA -0.162 4.155 4.320 -0.004 0.000 0.207 175 K C 2.206 178.816 176.600 0.017 0.000 1.049 175 K CA 1.292 57.589 56.287 0.016 0.000 0.931 175 K CB -0.659 31.866 32.500 0.043 0.000 0.714 175 K HN 0.620 nan 8.250 nan 0.000 0.440 176 C N 0.625 119.929 119.300 0.007 0.000 2.413 176 C HA -0.200 4.258 4.460 -0.004 0.000 0.278 176 C C 2.524 177.514 174.990 0.001 0.000 1.224 176 C CA 0.904 59.917 59.018 -0.008 0.000 1.732 176 C CB -1.017 26.655 27.740 -0.112 0.000 2.050 176 C HN 0.547 nan 8.230 nan 0.000 0.463 177 Y N 2.643 122.854 120.300 -0.148 0.000 2.241 177 Y HA -0.178 4.370 4.550 -0.004 0.000 0.286 177 Y C 2.617 178.471 175.900 -0.076 0.000 1.166 177 Y CA 2.493 60.520 58.100 -0.121 0.000 1.203 177 Y CB -0.406 37.972 38.460 -0.136 0.000 0.977 177 Y HN 0.598 nan 8.280 nan 0.000 0.529 178 R N -0.428 120.029 120.500 -0.071 0.000 2.397 178 R HA 0.221 4.559 4.340 -0.004 0.000 0.241 178 R C 0.246 176.493 176.300 -0.088 0.000 0.914 178 R CA 0.605 56.626 56.100 -0.131 0.000 1.071 178 R CB -0.186 30.085 30.300 -0.048 0.000 1.116 178 R HN 0.282 nan 8.270 nan 0.000 0.524 179 T N -2.400 112.119 114.554 -0.058 0.000 2.773 179 T HA 0.370 4.718 4.350 -0.004 0.000 0.278 179 T C -0.024 174.657 174.700 -0.031 0.000 1.011 179 T CA -1.050 61.030 62.100 -0.034 0.000 1.014 179 T CB 1.871 70.735 68.868 -0.006 0.000 1.293 179 T HN 0.026 nan 8.240 nan 0.000 0.554 180 K N 0.333 120.724 120.400 -0.014 0.000 2.684 180 K HA 0.348 4.666 4.320 -0.004 0.000 0.215 180 K C -0.168 176.439 176.600 0.011 0.000 1.073 180 K CA -0.093 56.190 56.287 -0.007 0.000 1.197 180 K CB -0.190 32.305 32.500 -0.007 0.000 0.955 180 K HN 0.451 nan 8.250 nan 0.000 0.473 181 M N 0.974 120.587 119.600 0.021 0.000 2.404 181 M HA 0.154 4.631 4.480 -0.004 0.000 0.338 181 M C 0.402 176.738 176.300 0.061 0.000 1.150 181 M CA -0.618 54.708 55.300 0.043 0.000 1.016 181 M CB 1.871 34.503 32.600 0.053 0.000 1.672 181 M HN 0.051 nan 8.290 nan 0.000 0.448 182 S N 1.543 117.289 115.700 0.077 0.000 2.608 182 S HA 0.192 4.659 4.470 -0.004 0.000 0.261 182 S C 0.830 175.544 174.600 0.189 0.000 1.314 182 S CA -0.594 57.671 58.200 0.109 0.000 0.992 182 S CB 0.584 63.842 63.200 0.096 0.000 0.935 182 S HN 0.674 nan 8.310 nan 0.000 0.564 183 F N 1.676 121.638 119.950 0.020 0.000 2.126 183 F HA -0.051 4.473 4.527 -0.004 0.000 0.299 183 F C 2.538 178.343 175.800 0.009 0.000 1.096 183 F CA 0.976 58.986 58.000 0.017 0.000 1.255 183 F CB -1.548 37.460 39.000 0.013 0.000 0.997 183 F HN 0.775 nan 8.300 nan 0.000 0.479 184 A N -0.034 122.862 122.820 0.126 0.000 1.902 184 A HA -0.202 4.115 4.320 -0.004 0.000 0.217 184 A C 2.166 179.773 177.584 0.038 0.000 1.181 184 A CA 1.722 53.753 52.037 -0.010 0.000 0.623 184 A CB -0.804 18.187 19.000 -0.015 0.000 0.818 184 A HN 0.512 nan 8.150 nan 0.000 0.443 185 E N -0.338 119.909 120.200 0.077 0.000 2.106 185 E HA -0.067 4.281 4.350 -0.004 0.000 0.192 185 E C 2.270 178.921 176.600 0.085 0.000 0.984 185 E CA 0.843 57.285 56.400 0.071 0.000 0.806 185 E CB -0.252 29.488 29.700 0.066 0.000 0.750 185 E HN 0.623 nan 8.360 nan 0.000 0.458 186 A N 1.127 124.024 122.820 0.128 0.000 1.930 186 A HA -0.130 4.188 4.320 -0.004 0.000 0.217 186 A C 2.129 179.796 177.584 0.139 0.000 1.175 186 A CA 0.801 52.923 52.037 0.141 0.000 0.627 186 A CB -0.369 18.743 19.000 0.186 0.000 0.815 186 A HN 0.205 nan 8.150 nan 0.000 0.443 187 L N -0.269 121.031 121.223 0.130 0.000 2.056 187 L HA 0.015 4.353 4.340 -0.004 0.000 0.207 187 L C 2.630 179.533 176.870 0.054 0.000 1.078 187 L CA 2.049 56.927 54.840 0.064 0.000 0.749 187 L CB -0.818 41.190 42.059 -0.085 0.000 0.901 187 L HN 0.324 nan 8.230 nan 0.000 0.433 188 A N -0.719 122.130 122.820 0.047 0.000 1.877 188 A HA -0.269 4.049 4.320 -0.004 0.000 0.216 188 A C 2.337 179.952 177.584 0.052 0.000 1.186 188 A CA 1.797 53.863 52.037 0.048 0.000 0.620 188 A CB -0.773 18.253 19.000 0.044 0.000 0.822 188 A HN 0.616 nan 8.150 nan 0.000 0.443 189 E N -0.404 119.832 120.200 0.060 0.000 2.077 189 E HA -0.275 4.073 4.350 -0.004 0.000 0.193 189 E C 1.973 178.615 176.600 0.069 0.000 0.989 189 E CA 1.550 57.986 56.400 0.059 0.000 0.800 189 E CB -0.141 29.596 29.700 0.062 0.000 0.746 189 E HN 0.592 nan 8.360 nan 0.000 0.452 190 E N 0.870 121.121 120.200 0.086 0.000 2.077 190 E HA -0.166 4.182 4.350 -0.004 0.000 0.193 190 E C 1.959 178.613 176.600 0.091 0.000 0.989 190 E CA 1.479 57.941 56.400 0.104 0.000 0.800 190 E CB -0.309 29.469 29.700 0.129 0.000 0.746 190 E HN 0.429 nan 8.360 nan 0.000 0.452 191 I N 0.161 120.777 120.570 0.076 0.000 2.226 191 I HA -0.229 3.938 4.170 -0.004 0.000 0.245 191 I C 2.254 178.401 176.117 0.052 0.000 1.100 191 I CA 0.953 62.291 61.300 0.063 0.000 1.374 191 I CB -0.222 37.807 38.000 0.050 0.000 1.057 191 I HN 0.176 nan 8.210 nan 0.000 0.413 192 I N 0.370 120.967 120.570 0.045 0.000 2.252 192 I HA -0.282 3.886 4.170 -0.004 0.000 0.245 192 I C 2.426 178.559 176.117 0.028 0.000 1.102 192 I CA 1.319 62.644 61.300 0.040 0.000 1.385 192 I CB -0.246 37.775 38.000 0.034 0.000 1.064 192 I HN 0.187 nan 8.210 nan 0.000 0.414 193 L N 0.548 121.790 121.223 0.032 0.000 2.017 193 L HA -0.211 4.127 4.340 -0.004 0.000 0.208 193 L C 2.880 179.735 176.870 -0.025 0.000 1.073 193 L CA 1.460 56.309 54.840 0.016 0.000 0.745 193 L CB -0.769 41.322 42.059 0.053 0.000 0.894 193 L HN 0.241 nan 8.230 nan 0.000 0.432 194 A N 0.026 122.855 122.820 0.015 0.000 1.902 194 A HA -0.164 4.154 4.320 -0.004 0.000 0.217 194 A C 2.506 180.040 177.584 -0.083 0.000 1.181 194 A CA 1.692 53.724 52.037 -0.008 0.000 0.623 194 A CB -0.734 18.315 19.000 0.081 0.000 0.818 194 A HN 0.405 nan 8.150 nan 0.000 0.443 195 A N -0.157 122.663 122.820 0.001 0.000 2.019 195 A HA -0.136 4.182 4.320 -0.004 0.000 0.219 195 A C 1.618 179.150 177.584 -0.087 0.000 1.164 195 A CA 1.503 53.573 52.037 0.055 0.000 0.644 195 A CB -0.425 18.699 19.000 0.208 0.000 0.805 195 A HN 0.548 nan 8.150 nan 0.000 0.449 196 N N -0.250 118.372 118.700 -0.130 0.000 2.270 196 N HA 0.055 4.793 4.740 -0.004 0.000 0.198 196 N C -0.599 174.732 175.510 -0.298 0.000 1.117 196 N CA 0.191 53.132 53.050 -0.183 0.000 0.845 196 N CB 0.158 38.581 38.487 -0.107 0.000 0.980 196 N HN 0.430 nan 8.380 nan 0.000 0.486 197 K N 1.167 121.252 120.400 -0.525 0.000 3.148 197 K HA -0.168 4.150 4.320 -0.004 0.000 0.267 197 K C -0.706 175.548 176.600 -0.577 0.000 0.996 197 K CA 0.503 56.140 56.287 -1.083 0.000 0.737 197 K CB -1.094 30.972 32.500 -0.724 0.000 1.308 197 K HN 0.219 nan 8.250 nan 0.000 0.470 198 D N 0.705 120.932 120.400 -0.288 0.000 2.280 198 D HA 0.130 4.768 4.640 -0.004 0.000 0.236 198 D C -1.105 175.292 176.300 0.162 0.000 1.082 198 D CA -2.371 51.615 54.000 -0.023 0.000 0.834 198 D CB 1.327 42.117 40.800 -0.017 0.000 1.100 198 D HN -0.036 nan 8.370 nan 0.000 0.486 199 P HA -0.158 nan 4.420 nan 0.000 0.223 199 P C 0.774 178.157 177.300 0.139 0.000 1.144 199 P CA 0.852 64.076 63.100 0.207 0.000 0.783 199 P CB 0.429 32.202 31.700 0.122 0.000 0.771 200 K N 0.069 120.536 120.400 0.112 0.000 2.280 200 K HA -0.022 4.296 4.320 -0.004 0.000 0.202 200 K C 1.317 177.992 176.600 0.126 0.000 1.047 200 K CA 0.394 56.739 56.287 0.097 0.000 0.942 200 K CB -0.276 32.267 32.500 0.072 0.000 0.739 200 K HN 0.095 nan 8.250 nan 0.000 0.457 201 S N 0.207 115.996 115.700 0.148 0.000 2.510 201 S HA -0.030 4.438 4.470 -0.004 0.000 0.279 201 S C 0.871 175.586 174.600 0.193 0.000 1.284 201 S CA -0.640 57.665 58.200 0.174 0.000 1.059 201 S CB 0.356 63.662 63.200 0.177 0.000 0.901 201 S HN 0.281 nan 8.310 nan 0.000 0.491 202 Y N 5.682 126.034 120.300 0.087 0.000 2.114 202 Y HA -0.046 4.501 4.550 -0.004 0.000 0.284 202 Y C 2.241 178.182 175.900 0.068 0.000 1.143 202 Y CA 2.168 60.307 58.100 0.066 0.000 1.135 202 Y CB -0.974 37.521 38.460 0.058 0.000 0.980 202 Y HN 0.832 nan 8.280 nan 0.000 0.499 203 A N -0.371 122.489 122.820 0.067 0.000 1.883 203 A HA -0.270 4.048 4.320 -0.004 0.000 0.217 203 A C 2.191 179.762 177.584 -0.022 0.000 1.186 203 A CA 1.914 53.941 52.037 -0.017 0.000 0.624 203 A CB -1.671 17.402 19.000 0.121 0.000 0.822 203 A HN 0.705 nan 8.150 nan 0.000 0.444 204 Y N 1.880 122.147 120.300 -0.054 0.000 2.200 204 Y HA -0.207 4.341 4.550 -0.004 0.000 0.290 204 Y C 2.955 178.805 175.900 -0.083 0.000 1.137 204 Y CA 1.696 59.766 58.100 -0.049 0.000 1.163 204 Y CB -0.534 37.917 38.460 -0.016 0.000 0.988 204 Y HN 0.442 nan 8.280 nan 0.000 0.518 205 S N -0.500 115.099 115.700 -0.168 0.000 2.383 205 S HA -0.164 4.304 4.470 -0.004 0.000 0.227 205 S C 2.098 176.518 174.600 -0.300 0.000 1.026 205 S CA 1.061 59.111 58.200 -0.249 0.000 0.981 205 S CB -0.380 62.756 63.200 -0.107 0.000 0.818 205 S HN 0.251 nan 8.310 nan 0.000 0.472 206 K N 1.771 121.953 120.400 -0.364 0.000 2.057 206 K HA 0.004 4.322 4.320 -0.004 0.000 0.206 206 K C 2.246 178.693 176.600 -0.256 0.000 1.050 206 K CA 1.076 57.143 56.287 -0.367 0.000 0.935 206 K CB -0.449 31.724 32.500 -0.544 0.000 0.715 206 K HN 0.385 nan 8.250 nan 0.000 0.439 207 K N 1.313 121.566 120.400 -0.244 0.000 2.057 207 K HA -0.109 4.208 4.320 -0.004 0.000 0.207 207 K C 2.205 178.666 176.600 -0.233 0.000 1.049 207 K CA 1.072 57.242 56.287 -0.194 0.000 0.931 207 K CB -0.323 32.092 32.500 -0.142 0.000 0.714 207 K HN 0.134 nan 8.250 nan 0.000 0.440 208 L N 0.770 121.782 121.223 -0.351 0.000 2.046 208 L HA -0.152 4.186 4.340 -0.004 0.000 0.208 208 L C 2.775 179.525 176.870 -0.201 0.000 1.077 208 L CA 1.579 56.235 54.840 -0.306 0.000 0.747 208 L CB -0.487 41.336 42.059 -0.393 0.000 0.896 208 L HN 0.367 nan 8.230 nan 0.000 0.432 209 E N 0.986 121.069 120.200 -0.195 0.000 2.031 209 E HA -0.243 4.104 4.350 -0.004 0.000 0.193 209 E C 2.318 178.834 176.600 -0.139 0.000 0.994 209 E CA 1.460 57.769 56.400 -0.152 0.000 0.800 209 E CB -0.067 29.545 29.700 -0.146 0.000 0.752 209 E HN 0.442 nan 8.360 nan 0.000 0.447 210 I N 1.122 121.610 120.570 -0.137 0.000 2.163 210 I HA -0.286 3.881 4.170 -0.004 0.000 0.243 210 I C 2.392 178.446 176.117 -0.104 0.000 1.085 210 I CA 1.524 62.755 61.300 -0.114 0.000 1.347 210 I CB -0.353 37.591 38.000 -0.093 0.000 1.044 210 I HN 0.191 nan 8.210 nan 0.000 0.408 211 E N 0.299 120.438 120.200 -0.101 0.000 2.150 211 E HA -0.242 4.106 4.350 -0.004 0.000 0.193 211 E C 2.241 178.791 176.600 -0.082 0.000 0.985 211 E CA 0.760 57.111 56.400 -0.081 0.000 0.814 211 E CB -0.149 29.505 29.700 -0.076 0.000 0.752 211 E HN 0.395 nan 8.360 nan 0.000 0.466 212 R N 1.159 121.600 120.500 -0.098 0.000 2.070 212 R HA -0.131 4.207 4.340 -0.004 0.000 0.233 212 R C 2.308 178.551 176.300 -0.096 0.000 1.137 212 R CA 1.264 57.311 56.100 -0.090 0.000 0.945 212 R CB -0.199 30.043 30.300 -0.096 0.000 0.845 212 R HN 0.108 nan 8.270 nan 0.000 0.430 213 I N 0.769 121.261 120.570 -0.130 0.000 2.226 213 I HA -0.237 3.930 4.170 -0.004 0.000 0.245 213 I C 2.566 178.601 176.117 -0.136 0.000 1.100 213 I CA 1.250 62.441 61.300 -0.181 0.000 1.374 213 I CB -0.396 37.426 38.000 -0.297 0.000 1.057 213 I HN 0.351 nan 8.210 nan 0.000 0.413 214 A N 0.299 123.059 122.820 -0.099 0.000 1.873 214 A HA -0.179 4.139 4.320 -0.004 0.000 0.215 214 A C 2.237 179.801 177.584 -0.034 0.000 1.186 214 A CA 1.356 53.360 52.037 -0.055 0.000 0.616 214 A CB -0.423 18.551 19.000 -0.044 0.000 0.823 214 A HN 0.306 nan 8.150 nan 0.000 0.442 215 E N 0.315 120.491 120.200 -0.040 0.000 2.204 215 E HA -0.088 4.260 4.350 -0.004 0.000 0.195 215 E C 2.048 178.636 176.600 -0.020 0.000 0.990 215 E CA 1.278 57.662 56.400 -0.027 0.000 0.821 215 E CB -0.216 29.466 29.700 -0.031 0.000 0.750 215 E HN 0.564 nan 8.360 nan 0.000 0.477 216 S N 0.176 115.859 115.700 -0.029 0.000 2.501 216 S HA 0.038 4.506 4.470 -0.004 0.000 0.220 216 S C 1.354 175.955 174.600 0.002 0.000 0.997 216 S CA 0.042 58.230 58.200 -0.019 0.000 0.919 216 S CB 0.361 63.541 63.200 -0.033 0.000 0.778 216 S HN 0.011 nan 8.310 nan 0.000 0.523 217 S N 1.884 117.588 115.700 0.006 0.000 2.582 217 S HA 0.325 4.792 4.470 -0.004 0.000 0.249 217 S C 0.388 175.016 174.600 0.047 0.000 1.072 217 S CA -0.301 57.926 58.200 0.046 0.000 1.115 217 S CB 0.221 63.463 63.200 0.069 0.000 0.790 217 S HN 0.315 nan 8.310 nan 0.000 0.459 218 R N 0.000 120.519 120.500 0.031 0.000 2.786 218 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 218 R CA 0.000 56.117 56.100 0.028 0.000 0.921 218 R CB 0.000 30.309 30.300 0.015 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535