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 3gd8_1_A DATA FIRST_RESID 32 DATA SEQUENCE QAFWKAVTAE FLAMLIFVLL SLGSTINWGG TEKPLPVDMV LISLCFGLSI DATA SEQUENCE ATMVQCFGHI SGGHINPAVT VAMVCTRKIS IAKSVFYIAA QCLGAIIGAG DATA SEQUENCE ILYLVTPPSV VGGLGVTMVH GNLTAGHGLL VELIITFQLV FTIFASCDSK DATA SEQUENCE RTDVTGSIAL AIGFSVAIGH LFAINYTGAS MNPARSFGPA VIMGNWENHW DATA SEQUENCE IYWVGPIIGA VLAGGLYEYV FCP 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 32 Q HA 0.000 nan 4.340 nan 0.000 0.214 32 Q C 0.000 176.090 176.000 0.150 0.000 1.003 32 Q CA 0.000 55.877 55.803 0.124 0.000 1.022 32 Q CB 0.000 28.832 28.738 0.157 0.000 1.108 33 A N 3.592 126.491 122.820 0.131 0.000 1.940 33 A HA -0.094 4.185 4.320 -0.068 0.000 0.219 33 A C 1.520 179.197 177.584 0.154 0.000 1.176 33 A CA 1.681 53.787 52.037 0.115 0.000 0.631 33 A CB -0.708 18.351 19.000 0.099 0.000 0.814 33 A HN 0.848 nan 8.150 nan 0.000 0.446 34 F N -1.096 118.899 119.950 0.075 0.000 2.102 34 F HA -0.201 4.277 4.527 -0.083 0.000 0.298 34 F C 2.247 178.126 175.800 0.131 0.000 1.105 34 F CA 1.840 59.894 58.000 0.089 0.000 1.239 34 F CB -0.223 38.815 39.000 0.063 0.000 0.991 34 F HN 0.503 nan 8.300 nan 0.000 0.474 35 W N 1.732 122.918 121.300 -0.190 0.000 2.402 35 W HA -0.180 4.481 4.660 0.001 0.000 0.286 35 W C 2.131 178.510 176.519 -0.233 0.000 1.221 35 W CA 1.467 58.631 57.345 -0.301 0.000 1.257 35 W CB -0.151 29.232 29.460 -0.128 0.000 1.120 35 W HN 0.071 nan 8.180 nan 0.000 0.551 36 K N 0.162 120.534 120.400 -0.048 0.000 2.032 36 K HA -0.189 4.091 4.320 -0.068 0.000 0.209 36 K C 2.245 178.710 176.600 -0.225 0.000 1.048 36 K CA 1.847 58.067 56.287 -0.111 0.000 0.927 36 K CB -0.541 31.944 32.500 -0.025 0.000 0.712 36 K HN 0.043 nan 8.250 nan 0.000 0.441 37 A N 0.862 123.551 122.820 -0.219 0.000 1.902 37 A HA -0.116 4.164 4.320 -0.068 0.000 0.217 37 A C 2.368 179.672 177.584 -0.466 0.000 1.181 37 A CA 1.407 53.301 52.037 -0.238 0.000 0.623 37 A CB -0.600 18.382 19.000 -0.030 0.000 0.818 37 A HN 0.079 nan 8.150 nan 0.000 0.443 38 V N -0.298 119.245 119.914 -0.618 0.000 2.358 38 V HA -0.208 3.871 4.120 -0.068 0.000 0.246 38 V C 2.716 178.421 176.094 -0.649 0.000 1.047 38 V CA 2.425 64.295 62.300 -0.716 0.000 1.035 38 V CB -1.251 29.979 31.823 -0.988 0.000 0.658 38 V HN 0.595 nan 8.190 nan 0.000 0.452 39 T N 0.422 114.565 114.554 -0.685 0.000 2.788 39 T HA -0.127 4.182 4.350 -0.068 0.000 0.268 39 T C 2.071 176.578 174.700 -0.322 0.000 1.044 39 T CA 1.502 63.325 62.100 -0.462 0.000 1.139 39 T CB -0.391 68.232 68.868 -0.409 0.000 0.867 39 T HN 0.564 nan 8.240 nan 0.000 0.454 40 A N 1.760 124.344 122.820 -0.394 0.000 1.902 40 A HA -0.133 4.147 4.320 -0.068 0.000 0.217 40 A C 2.331 179.469 177.584 -0.744 0.000 1.181 40 A CA 1.254 52.946 52.037 -0.575 0.000 0.623 40 A CB -0.376 18.422 19.000 -0.336 0.000 0.818 40 A HN 0.328 nan 8.150 nan 0.000 0.443 41 E N -0.924 118.919 120.200 -0.596 0.000 2.077 41 E HA -0.182 4.127 4.350 -0.068 0.000 0.193 41 E C 1.776 178.162 176.600 -0.357 0.000 0.989 41 E CA 1.227 57.302 56.400 -0.541 0.000 0.800 41 E CB -0.507 28.772 29.700 -0.702 0.000 0.746 41 E HN 0.708 nan 8.360 nan 0.000 0.452 42 F N 1.545 121.253 119.950 -0.403 0.000 2.069 42 F HA -0.233 4.257 4.527 -0.062 0.000 0.298 42 F C 2.243 177.892 175.800 -0.251 0.000 1.113 42 F CA 1.220 59.060 58.000 -0.268 0.000 1.214 42 F CB -0.321 38.531 39.000 -0.247 0.000 0.978 42 F HN 0.025 nan 8.300 nan 0.000 0.474 43 L N 0.802 121.811 121.223 -0.357 0.000 2.056 43 L HA 0.043 4.342 4.340 -0.068 0.000 0.207 43 L C 2.455 179.063 176.870 -0.437 0.000 1.078 43 L CA 1.960 56.558 54.840 -0.403 0.000 0.749 43 L CB -1.445 40.480 42.059 -0.223 0.000 0.901 43 L HN 0.207 nan 8.230 nan 0.000 0.433 44 A N -0.833 121.598 122.820 -0.647 0.000 1.902 44 A HA -0.271 4.008 4.320 -0.068 0.000 0.217 44 A C 2.328 179.815 177.584 -0.162 0.000 1.181 44 A CA 2.257 54.045 52.037 -0.415 0.000 0.623 44 A CB -0.671 18.016 19.000 -0.523 0.000 0.818 44 A HN 0.518 nan 8.150 nan 0.000 0.443 45 M N -0.466 119.010 119.600 -0.206 0.000 2.132 45 M HA -0.015 4.425 4.480 -0.068 0.000 0.263 45 M C 1.974 178.215 176.300 -0.098 0.000 1.065 45 M CA 1.557 56.826 55.300 -0.051 0.000 1.122 45 M CB -0.513 32.038 32.600 -0.081 0.000 1.365 45 M HN 0.466 nan 8.290 nan 0.000 0.411 46 L N -0.362 120.678 121.223 -0.306 0.000 1.990 46 L HA -0.260 4.040 4.340 -0.068 0.000 0.213 46 L C 2.178 178.949 176.870 -0.166 0.000 1.072 46 L CA 1.766 56.420 54.840 -0.309 0.000 0.755 46 L CB -0.345 41.412 42.059 -0.503 0.000 0.889 46 L HN 0.379 nan 8.230 nan 0.000 0.432 47 I N -1.032 119.473 120.570 -0.109 0.000 2.202 47 I HA -0.309 3.820 4.170 -0.068 0.000 0.242 47 I C 2.399 178.508 176.117 -0.013 0.000 1.091 47 I CA 1.328 62.605 61.300 -0.039 0.000 1.368 47 I CB -0.443 37.572 38.000 0.026 0.000 1.058 47 I HN 0.317 nan 8.210 nan 0.000 0.410 48 F N 1.699 121.579 119.950 -0.118 0.000 2.065 48 F HA -0.239 4.247 4.527 -0.069 0.000 0.298 48 F C 2.290 177.980 175.800 -0.182 0.000 1.112 48 F CA 1.794 59.713 58.000 -0.134 0.000 1.212 48 F CB -0.802 38.142 39.000 -0.095 0.000 0.975 48 F HN -0.198 nan 8.300 nan 0.000 0.476 49 V N 0.519 120.149 119.914 -0.474 0.000 2.358 49 V HA -0.234 3.845 4.120 -0.068 0.000 0.246 49 V C 2.401 178.262 176.094 -0.387 0.000 1.047 49 V CA 1.615 63.574 62.300 -0.569 0.000 1.035 49 V CB -0.884 30.769 31.823 -0.285 0.000 0.658 49 V HN 0.485 nan 8.190 nan 0.000 0.452 50 L N -0.302 120.774 121.223 -0.245 0.000 1.989 50 L HA -0.164 4.135 4.340 -0.068 0.000 0.211 50 L C 2.193 178.948 176.870 -0.192 0.000 1.071 50 L CA 2.104 56.841 54.840 -0.171 0.000 0.749 50 L CB -0.677 41.316 42.059 -0.110 0.000 0.890 50 L HN 0.155 nan 8.230 nan 0.000 0.431 51 L N -0.796 120.302 121.223 -0.208 0.000 2.027 51 L HA -0.133 4.167 4.340 -0.068 0.000 0.206 51 L C 2.572 179.255 176.870 -0.311 0.000 1.074 51 L CA 1.933 56.656 54.840 -0.194 0.000 0.745 51 L CB -1.101 40.873 42.059 -0.142 0.000 0.898 51 L HN 0.263 nan 8.230 nan 0.000 0.433 52 S N -0.855 114.503 115.700 -0.569 0.000 2.371 52 S HA -0.027 4.403 4.470 -0.068 0.000 0.224 52 S C 1.963 176.127 174.600 -0.728 0.000 1.029 52 S CA 0.793 58.389 58.200 -1.006 0.000 0.978 52 S CB -0.281 61.708 63.200 -2.018 0.000 0.833 52 S HN 0.288 nan 8.310 nan 0.000 0.466 53 L N 1.234 122.174 121.223 -0.473 0.000 2.083 53 L HA -0.076 4.223 4.340 -0.068 0.000 0.209 53 L C 2.738 179.550 176.870 -0.096 0.000 1.083 53 L CA 1.184 55.933 54.840 -0.151 0.000 0.752 53 L CB -1.206 40.777 42.059 -0.126 0.000 0.899 53 L HN 0.426 nan 8.230 nan 0.000 0.433 54 G N -0.021 108.704 108.800 -0.126 0.000 2.442 54 G HA2 -0.313 3.607 3.960 -0.068 0.000 0.219 54 G HA3 -0.313 3.607 3.960 -0.068 0.000 0.219 54 G C 1.776 176.684 174.900 0.013 0.000 1.141 54 G CA 1.054 46.129 45.100 -0.043 0.000 0.763 54 G HN 0.517 nan 8.290 nan 0.000 0.554 55 S N 0.651 116.334 115.700 -0.028 0.000 2.474 55 S HA -0.131 4.299 4.470 -0.068 0.000 0.235 55 S C 2.217 176.872 174.600 0.092 0.000 0.997 55 S CA 1.949 60.170 58.200 0.035 0.000 0.949 55 S CB -0.698 62.501 63.200 -0.002 0.000 0.766 55 S HN 0.533 nan 8.310 nan 0.000 0.517 56 T N -0.506 114.100 114.554 0.086 0.000 3.081 56 T HA 0.307 4.616 4.350 -0.068 0.000 0.255 56 T C 0.726 175.447 174.700 0.033 0.000 1.113 56 T CA -0.381 61.774 62.100 0.091 0.000 1.082 56 T CB -0.535 68.397 68.868 0.107 0.000 0.939 56 T HN 0.254 nan 8.240 nan 0.000 0.506 57 I N 3.721 124.295 120.570 0.007 0.000 2.598 57 I HA 0.149 4.279 4.170 -0.068 0.000 0.284 57 I C 0.449 176.506 176.117 -0.100 0.000 1.140 57 I CA -0.342 60.882 61.300 -0.127 0.000 1.420 57 I CB -0.270 37.582 38.000 -0.247 0.000 1.387 57 I HN 0.307 nan 8.210 nan 0.000 0.553 58 N N 6.535 125.141 118.700 -0.156 0.000 2.500 58 N HA 0.050 4.750 4.740 -0.068 0.000 0.236 58 N C 0.357 175.797 175.510 -0.116 0.000 1.022 58 N CA -0.319 52.699 53.050 -0.054 0.000 0.935 58 N CB 0.435 38.902 38.487 -0.034 0.000 1.147 58 N HN 0.442 nan 8.380 nan 0.000 0.512 59 W N 2.145 123.437 121.300 -0.014 0.000 2.961 59 W HA 0.186 4.805 4.660 -0.068 0.000 0.240 59 W C 2.056 178.566 176.519 -0.015 0.000 1.305 59 W CA -0.021 57.314 57.345 -0.018 0.000 1.465 59 W CB 0.185 29.634 29.460 -0.018 0.000 1.135 59 W HN 0.637 nan 8.180 nan 0.000 0.688 60 G N 0.241 109.122 108.800 0.135 0.000 2.484 60 G HA2 0.303 4.222 3.960 -0.068 0.000 0.218 60 G HA3 0.303 4.222 3.960 -0.068 0.000 0.218 60 G C 0.863 175.778 174.900 0.024 0.000 1.130 60 G CA 0.557 45.702 45.100 0.074 0.000 0.784 60 G HN 0.428 nan 8.290 nan 0.000 0.543 61 G N -1.349 107.437 108.800 -0.024 0.000 2.661 61 G HA2 0.055 3.974 3.960 -0.068 0.000 0.685 61 G HA3 0.055 3.974 3.960 -0.068 0.000 0.685 61 G C 0.834 175.702 174.900 -0.053 0.000 1.298 61 G CA 0.448 45.512 45.100 -0.059 0.000 0.855 61 G HN 0.949 nan 8.290 nan 0.000 0.560 62 T N -2.510 112.009 114.554 -0.059 0.000 2.985 62 T HA 0.088 4.397 4.350 -0.068 0.000 0.266 62 T C 1.794 176.476 174.700 -0.030 0.000 1.076 62 T CA 2.105 64.177 62.100 -0.047 0.000 1.135 62 T CB 0.001 68.839 68.868 -0.050 0.000 0.890 62 T HN 0.528 nan 8.240 nan 0.000 0.480 63 E N 2.240 122.425 120.200 -0.024 0.000 2.072 63 E HA 0.045 4.355 4.350 -0.068 0.000 0.190 63 E C 1.012 177.607 176.600 -0.009 0.000 0.982 63 E CA 0.896 57.287 56.400 -0.015 0.000 0.803 63 E CB 0.066 29.758 29.700 -0.012 0.000 0.755 63 E HN 0.791 nan 8.360 nan 0.000 0.453 64 K N -0.128 120.269 120.400 -0.006 0.000 2.920 64 K HA 0.367 4.646 4.320 -0.068 0.000 0.175 64 K C -2.868 173.737 176.600 0.007 0.000 1.099 64 K CA -1.696 54.592 56.287 0.002 0.000 0.939 64 K CB 1.423 33.928 32.500 0.007 0.000 1.148 64 K HN -0.168 nan 8.250 nan 0.000 0.613 65 P HA 0.075 nan 4.420 nan 0.000 0.271 65 P C -0.047 177.265 177.300 0.020 0.000 1.220 65 P CA -0.198 62.907 63.100 0.008 0.000 0.768 65 P CB 0.704 32.403 31.700 -0.001 0.000 0.848 66 L N 4.976 126.220 121.223 0.035 0.000 2.472 66 L HA 0.276 4.576 4.340 -0.068 0.000 0.260 66 L C -1.511 175.381 176.870 0.036 0.000 1.209 66 L CA -1.937 52.927 54.840 0.041 0.000 0.817 66 L CB -0.493 41.602 42.059 0.060 0.000 1.106 66 L HN 0.271 nan 8.230 nan 0.000 0.479 67 P HA -0.063 nan 4.420 nan 0.000 0.265 67 P C -0.540 176.784 177.300 0.040 0.000 1.187 67 P CA 0.027 63.147 63.100 0.032 0.000 0.766 67 P CB 0.645 32.363 31.700 0.030 0.000 0.820 68 V N 3.102 123.039 119.914 0.038 0.000 2.427 68 V HA 0.086 4.165 4.120 -0.068 0.000 0.268 68 V C 0.063 176.188 176.094 0.051 0.000 1.046 68 V CA -0.226 62.101 62.300 0.046 0.000 0.970 68 V CB 0.221 32.068 31.823 0.040 0.000 1.001 68 V HN 0.446 nan 8.190 nan 0.000 0.476 69 D N 7.189 127.625 120.400 0.060 0.000 2.441 69 D HA 0.186 4.786 4.640 -0.068 0.000 0.221 69 D C 0.967 177.311 176.300 0.073 0.000 1.156 69 D CA -0.361 53.675 54.000 0.061 0.000 0.896 69 D CB 1.200 42.036 40.800 0.060 0.000 1.028 69 D HN 0.549 nan 8.370 nan 0.000 0.509 70 M N 2.696 122.338 119.600 0.070 0.000 2.229 70 M HA -0.106 4.333 4.480 -0.068 0.000 0.264 70 M C 1.915 178.271 176.300 0.094 0.000 1.063 70 M CA 0.685 56.036 55.300 0.084 0.000 1.114 70 M CB -0.497 32.149 32.600 0.078 0.000 1.387 70 M HN 0.249 nan 8.290 nan 0.000 0.420 71 V N 0.634 120.596 119.914 0.079 0.000 2.358 71 V HA -0.236 3.843 4.120 -0.068 0.000 0.246 71 V C 2.480 178.625 176.094 0.084 0.000 1.047 71 V CA 1.300 63.647 62.300 0.079 0.000 1.035 71 V CB -0.784 31.075 31.823 0.060 0.000 0.658 71 V HN 0.402 nan 8.190 nan 0.000 0.452 72 L N -0.405 120.865 121.223 0.078 0.000 2.013 72 L HA -0.229 4.070 4.340 -0.068 0.000 0.212 72 L C 2.323 179.253 176.870 0.099 0.000 1.073 72 L CA 2.018 56.904 54.840 0.077 0.000 0.753 72 L CB -0.186 41.915 42.059 0.070 0.000 0.890 72 L HN 0.237 nan 8.230 nan 0.000 0.432 73 I N -1.137 119.510 120.570 0.127 0.000 2.202 73 I HA -0.261 3.868 4.170 -0.068 0.000 0.242 73 I C 2.526 178.761 176.117 0.198 0.000 1.091 73 I CA 1.205 62.624 61.300 0.199 0.000 1.368 73 I CB -0.302 37.823 38.000 0.208 0.000 1.058 73 I HN 0.201 nan 8.210 nan 0.000 0.410 74 S N 1.020 116.796 115.700 0.127 0.000 2.368 74 S HA -0.115 4.315 4.470 -0.068 0.000 0.225 74 S C 2.022 176.676 174.600 0.090 0.000 1.030 74 S CA 1.256 59.503 58.200 0.080 0.000 0.999 74 S CB -0.380 62.910 63.200 0.150 0.000 0.844 74 S HN 0.329 nan 8.310 nan 0.000 0.459 75 L N 0.403 121.695 121.223 0.114 0.000 2.046 75 L HA -0.144 4.156 4.340 -0.068 0.000 0.208 75 L C 2.760 179.683 176.870 0.088 0.000 1.077 75 L CA 0.884 55.796 54.840 0.120 0.000 0.747 75 L CB -0.602 41.523 42.059 0.109 0.000 0.896 75 L HN 0.464 nan 8.230 nan 0.000 0.432 76 C N -0.253 119.089 119.300 0.070 0.000 2.453 76 C HA -0.184 4.236 4.460 -0.068 0.000 0.277 76 C C 2.736 177.716 174.990 -0.018 0.000 1.262 76 C CA 0.471 59.489 59.018 0.001 0.000 1.718 76 C CB -0.818 26.891 27.740 -0.053 0.000 2.031 76 C HN 0.426 nan 8.230 nan 0.000 0.480 77 F N 1.325 121.222 119.950 -0.088 0.000 2.102 77 F HA 0.054 4.540 4.527 -0.068 0.000 0.298 77 F C 2.552 178.372 175.800 0.033 0.000 1.105 77 F CA 2.003 59.983 58.000 -0.035 0.000 1.239 77 F CB -1.040 37.704 39.000 -0.427 0.000 0.991 77 F HN 0.337 nan 8.300 nan 0.000 0.474 78 G N -0.119 108.769 108.800 0.147 0.000 2.404 78 G HA2 -0.180 3.739 3.960 -0.068 0.000 0.215 78 G HA3 -0.180 3.739 3.960 -0.068 0.000 0.215 78 G C 1.689 176.587 174.900 -0.002 0.000 1.174 78 G CA 0.745 45.902 45.100 0.095 0.000 0.780 78 G HN 0.301 nan 8.290 nan 0.000 0.537 79 L N 0.764 121.987 121.223 0.001 0.000 2.217 79 L HA -0.009 4.290 4.340 -0.068 0.000 0.211 79 L C 3.101 179.949 176.870 -0.037 0.000 1.107 79 L CA 0.717 55.522 54.840 -0.058 0.000 0.783 79 L CB -0.205 41.841 42.059 -0.021 0.000 0.919 79 L HN 0.168 nan 8.230 nan 0.000 0.442 80 S N 0.014 115.725 115.700 0.017 0.000 2.368 80 S HA -0.079 4.350 4.470 -0.068 0.000 0.224 80 S C 1.972 176.583 174.600 0.019 0.000 1.029 80 S CA 0.850 59.086 58.200 0.061 0.000 0.988 80 S CB -0.031 63.261 63.200 0.152 0.000 0.838 80 S HN 0.214 nan 8.310 nan 0.000 0.462 81 I N 2.006 122.540 120.570 -0.060 0.000 2.226 81 I HA -0.133 3.996 4.170 -0.068 0.000 0.245 81 I C 2.704 178.740 176.117 -0.134 0.000 1.100 81 I CA 1.148 62.320 61.300 -0.213 0.000 1.374 81 I CB -1.697 36.151 38.000 -0.254 0.000 1.057 81 I HN 0.218 nan 8.210 nan 0.000 0.413 82 A N 0.404 123.148 122.820 -0.127 0.000 1.908 82 A HA -0.213 4.066 4.320 -0.068 0.000 0.218 82 A C 2.425 179.947 177.584 -0.104 0.000 1.181 82 A CA 2.512 54.462 52.037 -0.147 0.000 0.627 82 A CB -1.050 17.810 19.000 -0.233 0.000 0.818 82 A HN 0.422 nan 8.150 nan 0.000 0.445 83 T N -0.148 114.359 114.554 -0.078 0.000 2.777 83 T HA -0.090 4.219 4.350 -0.068 0.000 0.266 83 T C 1.941 176.624 174.700 -0.028 0.000 1.040 83 T CA 1.538 63.605 62.100 -0.055 0.000 1.141 83 T CB -0.220 68.626 68.868 -0.036 0.000 0.868 83 T HN 0.277 nan 8.240 nan 0.000 0.444 84 M N 0.946 120.553 119.600 0.011 0.000 2.229 84 M HA 0.024 4.463 4.480 -0.068 0.000 0.264 84 M C 2.417 178.788 176.300 0.118 0.000 1.063 84 M CA 0.864 56.234 55.300 0.118 0.000 1.114 84 M CB -1.274 31.388 32.600 0.103 0.000 1.387 84 M HN 0.130 nan 8.290 nan 0.000 0.420 85 V N 0.070 119.994 119.914 0.016 0.000 2.358 85 V HA -0.263 3.816 4.120 -0.068 0.000 0.246 85 V C 2.456 178.555 176.094 0.007 0.000 1.047 85 V CA 1.782 64.092 62.300 0.017 0.000 1.035 85 V CB -0.794 31.009 31.823 -0.033 0.000 0.658 85 V HN 0.416 nan 8.190 nan 0.000 0.452 86 Q N -0.371 119.404 119.800 -0.042 0.000 2.096 86 Q HA -0.220 4.079 4.340 -0.068 0.000 0.204 86 Q C 2.191 178.130 176.000 -0.101 0.000 0.982 86 Q CA 2.739 58.496 55.803 -0.077 0.000 0.850 86 Q CB -0.647 28.034 28.738 -0.095 0.000 0.901 86 Q HN 0.665 nan 8.270 nan 0.000 0.422 87 C N -1.178 118.026 119.300 -0.160 0.000 2.457 87 C HA 0.038 4.457 4.460 -0.068 0.000 0.278 87 C C 1.698 176.390 174.990 -0.497 0.000 1.309 87 C CA 0.527 59.291 59.018 -0.424 0.000 1.735 87 C CB -0.750 26.545 27.740 -0.742 0.000 1.992 87 C HN 0.558 nan 8.230 nan 0.000 0.493 88 F N -0.378 119.609 119.950 0.062 0.000 2.746 88 F HA 0.270 4.756 4.527 -0.068 0.000 0.320 88 F C 2.167 177.974 175.800 0.011 0.000 1.097 88 F CA 0.449 58.441 58.000 -0.014 0.000 1.195 88 F CB -0.509 38.439 39.000 -0.085 0.000 1.056 88 F HN 0.177 nan 8.300 nan 0.000 0.562 89 G N 0.905 109.845 108.800 0.233 0.000 2.442 89 G HA2 -0.298 3.621 3.960 -0.068 0.000 0.219 89 G HA3 -0.298 3.621 3.960 -0.068 0.000 0.219 89 G C 1.492 176.501 174.900 0.182 0.000 1.141 89 G CA 1.454 46.654 45.100 0.167 0.000 0.763 89 G HN 0.509 nan 8.290 nan 0.000 0.554 90 H N -0.288 118.792 119.070 0.017 0.000 2.551 90 H HA 0.272 4.788 4.556 -0.065 0.000 0.266 90 H C 2.046 177.394 175.328 0.034 0.000 0.977 90 H CA 0.268 56.325 56.048 0.015 0.000 1.163 90 H CB -0.237 29.521 29.762 -0.007 0.000 1.381 90 H HN 0.440 nan 8.280 nan 0.000 0.581 91 I N 0.785 121.180 120.570 -0.292 0.000 2.729 91 I HA -0.083 4.046 4.170 -0.068 0.000 0.256 91 I C 1.899 177.975 176.117 -0.068 0.000 1.115 91 I CA 1.153 62.317 61.300 -0.226 0.000 1.446 91 I CB 0.183 38.054 38.000 -0.215 0.000 1.176 91 I HN 0.281 nan 8.210 nan 0.000 0.446 92 S N -0.890 114.788 115.700 -0.038 0.000 2.604 92 S HA 0.384 4.813 4.470 -0.068 0.000 0.235 92 S C 1.457 176.071 174.600 0.024 0.000 1.043 92 S CA 0.393 58.570 58.200 -0.039 0.000 0.997 92 S CB 1.231 64.271 63.200 -0.267 0.000 0.956 92 S HN 0.520 nan 8.310 nan 0.000 0.535 93 G N 1.233 110.067 108.800 0.056 0.000 2.213 93 G HA2 0.055 3.974 3.960 -0.068 0.000 0.236 93 G HA3 0.055 3.974 3.960 -0.068 0.000 0.236 93 G C 1.038 176.042 174.900 0.172 0.000 0.991 93 G CA 0.101 45.277 45.100 0.126 0.000 0.629 93 G HN 1.843 nan 8.290 nan 0.000 0.517 94 G N -0.308 108.541 108.800 0.082 0.000 2.371 94 G HA2 -0.297 3.622 3.960 -0.068 0.000 0.299 94 G HA3 -0.297 3.622 3.960 -0.068 0.000 0.299 94 G C 0.710 175.695 174.900 0.142 0.000 1.014 94 G CA 1.478 46.624 45.100 0.077 0.000 1.097 94 G HN 1.000 nan 8.290 nan 0.000 0.512 95 H N -0.066 118.988 119.070 -0.027 0.000 2.284 95 H HA 0.073 4.590 4.556 -0.066 0.000 0.304 95 H C 2.173 177.461 175.328 -0.068 0.000 1.069 95 H CA 0.632 56.675 56.048 -0.007 0.000 1.327 95 H CB 0.135 29.958 29.762 0.101 0.000 1.387 95 H HN 0.622 nan 8.280 nan 0.000 0.498 96 I N 1.102 121.691 120.570 0.032 0.000 6.028 96 I HA -0.298 3.832 4.170 -0.068 0.000 0.126 96 I C -0.323 175.777 176.117 -0.028 0.000 1.818 96 I CA 0.222 61.481 61.300 -0.068 0.000 2.061 96 I CB -1.375 36.519 38.000 -0.177 0.000 3.422 96 I HN 0.463 nan 8.210 nan 0.000 0.176 97 N N -0.245 118.480 118.700 0.042 0.000 3.392 97 N HA 0.199 4.898 4.740 -0.068 0.000 0.223 97 N C -2.272 173.274 175.510 0.061 0.000 1.137 97 N CA -1.140 51.928 53.050 0.031 0.000 0.991 97 N CB 1.563 40.049 38.487 -0.001 0.000 1.602 97 N HN -0.354 nan 8.380 nan 0.000 0.702 98 P HA -0.043 nan 4.420 nan 0.000 0.218 98 P C 1.019 178.357 177.300 0.064 0.000 1.148 98 P CA 1.438 64.577 63.100 0.065 0.000 0.822 98 P CB 0.347 32.039 31.700 -0.015 0.000 0.784 99 A N -0.728 122.096 122.820 0.006 0.000 1.930 99 A HA -0.130 4.149 4.320 -0.068 0.000 0.217 99 A C 2.296 179.909 177.584 0.047 0.000 1.175 99 A CA 1.560 53.617 52.037 0.033 0.000 0.627 99 A CB -1.622 17.383 19.000 0.008 0.000 0.815 99 A HN 0.026 nan 8.150 nan 0.000 0.443 100 V N -0.239 119.690 119.914 0.024 0.000 2.295 100 V HA -0.228 3.852 4.120 -0.068 0.000 0.246 100 V C 2.749 178.812 176.094 -0.052 0.000 1.049 100 V CA 2.488 64.772 62.300 -0.027 0.000 1.024 100 V CB -1.307 30.457 31.823 -0.098 0.000 0.648 100 V HN 0.597 nan 8.190 nan 0.000 0.447 101 T N 0.096 114.687 114.554 0.062 0.000 2.720 101 T HA -0.184 4.125 4.350 -0.068 0.000 0.268 101 T C 1.945 176.730 174.700 0.142 0.000 1.037 101 T CA 1.726 63.948 62.100 0.202 0.000 1.144 101 T CB -0.300 68.799 68.868 0.386 0.000 0.864 101 T HN 0.281 nan 8.240 nan 0.000 0.444 102 V N 1.674 121.667 119.914 0.132 0.000 2.343 102 V HA -0.171 3.908 4.120 -0.068 0.000 0.247 102 V C 2.882 179.045 176.094 0.115 0.000 1.051 102 V CA 1.643 64.019 62.300 0.127 0.000 1.036 102 V CB -1.208 30.695 31.823 0.134 0.000 0.654 102 V HN 0.541 nan 8.190 nan 0.000 0.451 103 A N -0.497 122.387 122.820 0.108 0.000 1.933 103 A HA -0.206 4.074 4.320 -0.068 0.000 0.218 103 A C 2.216 179.920 177.584 0.201 0.000 1.175 103 A CA 1.920 54.032 52.037 0.125 0.000 0.628 103 A CB -0.414 18.662 19.000 0.128 0.000 0.814 103 A HN 0.419 nan 8.150 nan 0.000 0.444 104 M N -0.588 119.106 119.600 0.157 0.000 2.175 104 M HA -0.067 4.372 4.480 -0.068 0.000 0.264 104 M C 2.186 178.563 176.300 0.127 0.000 1.063 104 M CA 1.090 56.466 55.300 0.126 0.000 1.119 104 M CB -1.245 31.357 32.600 0.003 0.000 1.377 104 M HN 0.242 nan 8.290 nan 0.000 0.415 105 V N -0.188 119.797 119.914 0.118 0.000 2.295 105 V HA -0.283 3.796 4.120 -0.068 0.000 0.246 105 V C 2.476 178.640 176.094 0.116 0.000 1.049 105 V CA 1.616 63.979 62.300 0.106 0.000 1.024 105 V CB -0.688 31.194 31.823 0.100 0.000 0.648 105 V HN 0.504 nan 8.190 nan 0.000 0.447 106 C N 0.468 119.844 119.300 0.127 0.000 2.448 106 C HA -0.055 4.364 4.460 -0.068 0.000 0.280 106 C C 2.593 177.695 174.990 0.187 0.000 1.398 106 C CA 1.351 60.451 59.018 0.136 0.000 1.774 106 C CB -1.310 26.503 27.740 0.121 0.000 1.888 106 C HN 0.758 nan 8.230 nan 0.000 0.519 107 T N -2.715 111.953 114.554 0.190 0.000 3.105 107 T HA 0.176 4.485 4.350 -0.068 0.000 0.253 107 T C 0.730 175.555 174.700 0.208 0.000 1.047 107 T CA -0.197 62.035 62.100 0.220 0.000 0.944 107 T CB -0.325 68.639 68.868 0.160 0.000 1.016 107 T HN 0.587 nan 8.240 nan 0.000 0.544 108 R N 0.538 121.136 120.500 0.163 0.000 3.651 108 R HA -0.163 4.137 4.340 -0.068 0.000 0.292 108 R C 0.658 177.015 176.300 0.096 0.000 1.161 108 R CA 0.972 57.145 56.100 0.122 0.000 0.787 108 R CB -1.993 28.384 30.300 0.127 0.000 1.249 108 R HN 0.481 nan 8.270 nan 0.000 0.476 109 K N 0.272 120.726 120.400 0.090 0.000 2.361 109 K HA 0.224 4.504 4.320 -0.068 0.000 0.196 109 K C 1.081 177.707 176.600 0.043 0.000 1.039 109 K CA 0.702 57.020 56.287 0.052 0.000 1.001 109 K CB 0.477 32.983 32.500 0.010 0.000 0.795 109 K HN 0.275 nan 8.250 nan 0.000 0.495 110 I N 0.608 121.209 120.570 0.051 0.000 2.769 110 I HA 0.083 4.212 4.170 -0.068 0.000 0.298 110 I C -0.552 175.579 176.117 0.024 0.000 1.128 110 I CA -0.841 60.474 61.300 0.025 0.000 1.031 110 I CB 2.151 40.162 38.000 0.017 0.000 1.235 110 I HN -0.004 nan 8.210 nan 0.000 0.423 111 S N 6.301 122.002 115.700 0.003 0.000 2.579 111 S HA 0.211 4.641 4.470 -0.068 0.000 0.275 111 S C 1.306 175.922 174.600 0.027 0.000 1.345 111 S CA -0.669 57.538 58.200 0.011 0.000 1.031 111 S CB 1.048 64.241 63.200 -0.011 0.000 0.892 111 S HN 0.549 nan 8.310 nan 0.000 0.529 112 I N 1.778 122.371 120.570 0.039 0.000 2.163 112 I HA -0.201 3.928 4.170 -0.068 0.000 0.243 112 I C 2.878 179.038 176.117 0.073 0.000 1.085 112 I CA 1.885 63.217 61.300 0.053 0.000 1.347 112 I CB -2.245 35.783 38.000 0.046 0.000 1.044 112 I HN 0.904 nan 8.210 nan 0.000 0.408 113 A N 0.825 123.688 122.820 0.072 0.000 1.873 113 A HA -0.302 3.978 4.320 -0.068 0.000 0.218 113 A C 2.453 180.194 177.584 0.262 0.000 1.193 113 A CA 2.390 54.509 52.037 0.136 0.000 0.629 113 A CB -0.688 18.352 19.000 0.067 0.000 0.826 113 A HN 0.389 nan 8.150 nan 0.000 0.447 114 K N 0.131 120.620 120.400 0.149 0.000 2.097 114 K HA -0.146 4.133 4.320 -0.068 0.000 0.206 114 K C 2.327 179.021 176.600 0.157 0.000 1.049 114 K CA 1.747 58.172 56.287 0.231 0.000 0.933 114 K CB -0.224 32.281 32.500 0.009 0.000 0.717 114 K HN 0.622 nan 8.250 nan 0.000 0.442 115 S N 0.274 116.016 115.700 0.070 0.000 2.382 115 S HA -0.144 4.286 4.470 -0.068 0.000 0.228 115 S C 2.090 176.798 174.600 0.180 0.000 1.027 115 S CA 1.314 59.571 58.200 0.095 0.000 0.991 115 S CB -0.915 62.342 63.200 0.094 0.000 0.823 115 S HN 0.260 nan 8.310 nan 0.000 0.469 116 V N -1.414 118.589 119.914 0.149 0.000 2.427 116 V HA 0.029 4.108 4.120 -0.068 0.000 0.248 116 V C 2.160 178.277 176.094 0.039 0.000 1.051 116 V CA 1.446 63.774 62.300 0.046 0.000 1.048 116 V CB -1.523 30.248 31.823 -0.088 0.000 0.666 116 V HN 0.400 nan 8.190 nan 0.000 0.456 117 F N -0.774 119.325 119.950 0.249 0.000 2.186 117 F HA 0.022 4.516 4.527 -0.053 0.000 0.299 117 F C 2.432 178.373 175.800 0.236 0.000 1.090 117 F CA 1.937 60.093 58.000 0.260 0.000 1.307 117 F CB -0.626 38.611 39.000 0.395 0.000 1.019 117 F HN 0.095 nan 8.300 nan 0.000 0.489 118 Y N 0.325 120.751 120.300 0.211 0.000 2.128 118 Y HA -0.228 4.279 4.550 -0.072 0.000 0.284 118 Y C 2.415 178.368 175.900 0.089 0.000 1.154 118 Y CA 1.033 59.182 58.100 0.081 0.000 1.149 118 Y CB -1.078 37.422 38.460 0.068 0.000 0.976 118 Y HN 0.011 nan 8.280 nan 0.000 0.505 119 I N -0.751 119.989 120.570 0.283 0.000 2.226 119 I HA -0.316 3.814 4.170 -0.068 0.000 0.245 119 I C 2.555 178.767 176.117 0.159 0.000 1.100 119 I CA 1.117 62.540 61.300 0.205 0.000 1.374 119 I CB -0.637 37.484 38.000 0.202 0.000 1.057 119 I HN 0.137 nan 8.210 nan 0.000 0.413 120 A N 0.841 123.740 122.820 0.131 0.000 1.883 120 A HA -0.213 4.066 4.320 -0.068 0.000 0.217 120 A C 2.554 180.223 177.584 0.141 0.000 1.186 120 A CA 2.048 54.151 52.037 0.110 0.000 0.624 120 A CB -0.939 18.100 19.000 0.064 0.000 0.822 120 A HN 0.430 nan 8.150 nan 0.000 0.444 121 A N -0.875 122.019 122.820 0.125 0.000 1.902 121 A HA -0.214 4.065 4.320 -0.068 0.000 0.217 121 A C 2.128 179.804 177.584 0.153 0.000 1.181 121 A CA 1.770 53.881 52.037 0.124 0.000 0.623 121 A CB -0.591 18.395 19.000 -0.025 0.000 0.818 121 A HN 0.661 nan 8.150 nan 0.000 0.443 122 Q N -0.995 118.857 119.800 0.087 0.000 2.050 122 Q HA -0.187 4.112 4.340 -0.068 0.000 0.202 122 Q C 2.344 178.429 176.000 0.141 0.000 0.980 122 Q CA 1.844 57.691 55.803 0.073 0.000 0.840 122 Q CB -0.478 28.304 28.738 0.073 0.000 0.898 122 Q HN 0.753 nan 8.270 nan 0.000 0.424 123 C N 0.315 119.729 119.300 0.189 0.000 2.432 123 C HA -0.113 4.306 4.460 -0.068 0.000 0.277 123 C C 2.573 177.766 174.990 0.337 0.000 1.249 123 C CA 0.490 59.684 59.018 0.292 0.000 1.725 123 C CB -0.990 26.870 27.740 0.200 0.000 2.028 123 C HN 0.480 nan 8.230 nan 0.000 0.477 124 L N 0.918 122.318 121.223 0.295 0.000 2.017 124 L HA -0.079 4.220 4.340 -0.068 0.000 0.208 124 L C 2.825 179.886 176.870 0.318 0.000 1.073 124 L CA 1.830 56.870 54.840 0.333 0.000 0.745 124 L CB -1.109 41.154 42.059 0.340 0.000 0.894 124 L HN 0.516 nan 8.230 nan 0.000 0.432 125 G N -0.713 108.199 108.800 0.186 0.000 2.422 125 G HA2 -0.252 3.667 3.960 -0.068 0.000 0.218 125 G HA3 -0.252 3.667 3.960 -0.068 0.000 0.218 125 G C 1.728 176.531 174.900 -0.161 0.000 1.146 125 G CA 0.812 45.707 45.100 -0.342 0.000 0.769 125 G HN 0.485 nan 8.290 nan 0.000 0.547 126 A N 0.601 123.429 122.820 0.013 0.000 1.930 126 A HA 0.126 4.405 4.320 -0.068 0.000 0.217 126 A C 2.385 179.991 177.584 0.037 0.000 1.175 126 A CA 1.093 53.154 52.037 0.039 0.000 0.627 126 A CB -0.289 18.797 19.000 0.144 0.000 0.815 126 A HN 0.369 nan 8.150 nan 0.000 0.443 127 I N 0.022 120.653 120.570 0.101 0.000 2.179 127 I HA -0.232 3.897 4.170 -0.068 0.000 0.242 127 I C 2.151 178.285 176.117 0.028 0.000 1.088 127 I CA 0.961 62.298 61.300 0.062 0.000 1.357 127 I CB -0.248 37.824 38.000 0.121 0.000 1.051 127 I HN 0.239 nan 8.210 nan 0.000 0.409 128 I N 0.847 121.445 120.570 0.047 0.000 2.252 128 I HA -0.162 3.968 4.170 -0.068 0.000 0.245 128 I C 2.701 178.802 176.117 -0.027 0.000 1.102 128 I CA 1.700 63.021 61.300 0.035 0.000 1.385 128 I CB -2.023 36.038 38.000 0.102 0.000 1.064 128 I HN 0.241 nan 8.210 nan 0.000 0.414 129 G N 0.778 109.527 108.800 -0.084 0.000 2.421 129 G HA2 -0.206 3.714 3.960 -0.068 0.000 0.216 129 G HA3 -0.206 3.714 3.960 -0.068 0.000 0.216 129 G C 1.858 176.717 174.900 -0.069 0.000 1.171 129 G CA 1.019 46.060 45.100 -0.098 0.000 0.775 129 G HN 0.480 nan 8.290 nan 0.000 0.543 130 A N 0.774 123.556 122.820 -0.063 0.000 1.933 130 A HA 0.178 4.457 4.320 -0.068 0.000 0.218 130 A C 2.680 180.259 177.584 -0.008 0.000 1.175 130 A CA 2.046 54.053 52.037 -0.051 0.000 0.628 130 A CB -0.962 17.996 19.000 -0.070 0.000 0.814 130 A HN 0.521 nan 8.150 nan 0.000 0.444 131 G N 0.065 108.861 108.800 -0.007 0.000 2.402 131 G HA2 -0.167 3.752 3.960 -0.068 0.000 0.216 131 G HA3 -0.167 3.752 3.960 -0.068 0.000 0.216 131 G C 1.517 176.460 174.900 0.071 0.000 1.162 131 G CA 1.075 46.189 45.100 0.023 0.000 0.777 131 G HN 0.472 nan 8.290 nan 0.000 0.539 132 I N 0.075 120.666 120.570 0.035 0.000 2.208 132 I HA -0.148 3.981 4.170 -0.068 0.000 0.245 132 I C 2.586 178.721 176.117 0.030 0.000 1.097 132 I CA 0.586 61.905 61.300 0.032 0.000 1.363 132 I CB -0.214 37.789 38.000 0.006 0.000 1.051 132 I HN 0.164 nan 8.210 nan 0.000 0.413 133 L N 0.239 121.472 121.223 0.015 0.000 2.012 133 L HA -0.290 4.009 4.340 -0.068 0.000 0.210 133 L C 2.501 179.381 176.870 0.016 0.000 1.073 133 L CA 1.947 56.788 54.840 0.001 0.000 0.748 133 L CB -0.949 41.095 42.059 -0.024 0.000 0.891 133 L HN 0.233 nan 8.230 nan 0.000 0.431 134 Y N -0.489 119.773 120.300 -0.063 0.000 2.165 134 Y HA -0.269 4.241 4.550 -0.068 0.000 0.286 134 Y C 2.256 178.127 175.900 -0.048 0.000 1.155 134 Y CA 2.046 60.107 58.100 -0.065 0.000 1.164 134 Y CB -0.202 38.220 38.460 -0.064 0.000 0.978 134 Y HN 0.196 nan 8.280 nan 0.000 0.513 135 L N -0.539 120.740 121.223 0.093 0.000 2.093 135 L HA -0.148 4.151 4.340 -0.068 0.000 0.208 135 L C 2.254 179.095 176.870 -0.048 0.000 1.085 135 L CA 1.350 56.207 54.840 0.030 0.000 0.755 135 L CB -0.605 41.500 42.059 0.076 0.000 0.904 135 L HN 0.341 nan 8.230 nan 0.000 0.435 136 V N -5.433 114.459 119.914 -0.037 0.000 3.608 136 V HA 0.114 4.193 4.120 -0.068 0.000 0.269 136 V C 0.860 176.931 176.094 -0.039 0.000 1.245 136 V CA -0.008 62.279 62.300 -0.023 0.000 1.138 136 V CB -0.264 31.564 31.823 0.008 0.000 0.841 136 V HN 0.166 nan 8.190 nan 0.000 0.451 137 T N 3.600 118.082 114.554 -0.120 0.000 2.799 137 T HA 0.477 4.787 4.350 -0.068 0.000 0.286 137 T C -2.559 171.996 174.700 -0.242 0.000 0.973 137 T CA -0.875 61.121 62.100 -0.174 0.000 1.035 137 T CB 1.296 70.022 68.868 -0.237 0.000 0.932 137 T HN 0.269 nan 8.240 nan 0.000 0.469 138 P HA 0.110 nan 4.420 nan 0.000 0.264 138 P C -1.859 175.286 177.300 -0.258 0.000 1.193 138 P CA -1.181 61.807 63.100 -0.186 0.000 0.763 138 P CB 0.127 31.757 31.700 -0.116 0.000 0.810 139 P HA -0.220 nan 4.420 nan 0.000 0.217 139 P C 1.372 178.566 177.300 -0.176 0.000 1.148 139 P CA 1.690 64.656 63.100 -0.223 0.000 0.828 139 P CB -0.332 31.277 31.700 -0.152 0.000 0.783 140 S N -1.106 114.504 115.700 -0.150 0.000 2.442 140 S HA -0.091 4.339 4.470 -0.068 0.000 0.236 140 S C 1.638 176.134 174.600 -0.173 0.000 1.007 140 S CA 1.357 59.482 58.200 -0.125 0.000 0.965 140 S CB -1.427 61.724 63.200 -0.082 0.000 0.773 140 S HN 0.209 nan 8.310 nan 0.000 0.504 141 V N -2.698 117.048 119.914 -0.280 0.000 3.477 141 V HA 0.400 4.479 4.120 -0.068 0.000 0.297 141 V C 1.688 177.558 176.094 -0.374 0.000 1.433 141 V CA -0.053 62.017 62.300 -0.384 0.000 1.052 141 V CB -0.327 31.078 31.823 -0.696 0.000 0.895 141 V HN 0.233 nan 8.190 nan 0.000 0.438 142 V N 2.117 121.850 119.914 -0.302 0.000 2.324 142 V HA -0.018 4.061 4.120 -0.068 0.000 0.250 142 V C 2.419 178.421 176.094 -0.153 0.000 1.060 142 V CA 2.627 64.789 62.300 -0.230 0.000 1.042 142 V CB -1.509 30.198 31.823 -0.194 0.000 0.650 142 V HN 1.083 nan 8.190 nan 0.000 0.450 143 G N -0.105 108.619 108.800 -0.127 0.000 2.622 143 G HA2 -0.331 3.588 3.960 -0.068 0.000 0.307 143 G HA3 -0.331 3.588 3.960 -0.068 0.000 0.307 143 G C 0.943 175.804 174.900 -0.064 0.000 1.226 143 G CA 0.383 45.428 45.100 -0.091 0.000 0.997 143 G HN 1.101 nan 8.290 nan 0.000 0.551 144 G N -0.999 107.762 108.800 -0.065 0.000 2.920 144 G HA2 0.438 4.358 3.960 -0.068 0.000 0.208 144 G HA3 0.438 4.358 3.960 -0.068 0.000 0.208 144 G C 1.057 175.918 174.900 -0.065 0.000 1.159 144 G CA 0.890 45.953 45.100 -0.063 0.000 0.784 144 G HN 1.860 nan 8.290 nan 0.000 0.535 145 L N -0.742 120.448 121.223 -0.056 0.000 3.839 145 L HA -0.207 4.092 4.340 -0.068 0.000 0.416 145 L C 1.479 178.318 176.870 -0.052 0.000 1.195 145 L CA 0.834 55.646 54.840 -0.046 0.000 0.946 145 L CB -1.228 40.823 42.059 -0.013 0.000 1.891 145 L HN 1.021 nan 8.230 nan 0.000 0.963 146 G N -1.733 107.042 108.800 -0.043 0.000 2.179 146 G HA2 -0.277 3.642 3.960 -0.068 0.000 0.257 146 G HA3 -0.277 3.642 3.960 -0.068 0.000 0.257 146 G C 0.404 175.270 174.900 -0.057 0.000 1.010 146 G CA 0.164 45.254 45.100 -0.017 0.000 0.736 146 G HN 0.802 nan 8.290 nan 0.000 0.513 147 V N 1.563 121.419 119.914 -0.097 0.000 2.788 147 V HA 0.367 4.446 4.120 -0.068 0.000 0.307 147 V C 1.444 177.436 176.094 -0.170 0.000 1.069 147 V CA 0.852 63.065 62.300 -0.146 0.000 1.173 147 V CB 0.953 32.684 31.823 -0.153 0.000 0.925 147 V HN 0.775 nan 8.190 nan 0.000 0.492 148 T N 4.523 118.899 114.554 -0.298 0.000 2.780 148 T HA 0.712 5.021 4.350 -0.068 0.000 0.294 148 T C -0.546 173.991 174.700 -0.272 0.000 0.949 148 T CA -0.612 61.245 62.100 -0.404 0.000 1.074 148 T CB 0.620 68.988 68.868 -0.833 0.000 0.910 148 T HN 0.483 nan 8.240 nan 0.000 0.501 149 M N 2.617 122.192 119.600 -0.041 0.000 2.518 149 M HA 0.439 4.878 4.480 -0.068 0.000 0.300 149 M C -0.759 175.625 176.300 0.139 0.000 1.175 149 M CA -1.215 54.144 55.300 0.098 0.000 0.890 149 M CB 2.852 35.466 32.600 0.024 0.000 1.710 149 M HN 0.355 nan 8.290 nan 0.000 0.453 150 V N 1.808 121.808 119.914 0.144 0.000 2.555 150 V HA 0.054 4.133 4.120 -0.068 0.000 0.286 150 V C 0.575 176.713 176.094 0.074 0.000 1.044 150 V CA -0.387 61.972 62.300 0.097 0.000 1.026 150 V CB 0.348 32.196 31.823 0.041 0.000 0.981 150 V HN 0.692 nan 8.190 nan 0.000 0.480 151 H N 3.312 122.384 119.070 0.003 0.000 3.038 151 H HA -0.044 4.472 4.556 -0.068 0.000 0.338 151 H C 1.440 176.764 175.328 -0.007 0.000 1.041 151 H CA 1.030 57.063 56.048 -0.025 0.000 1.394 151 H CB 1.255 30.970 29.762 -0.080 0.000 1.357 151 H HN 0.806 nan 8.280 nan 0.000 0.600 152 G N 4.044 112.668 108.800 -0.294 0.000 2.450 152 G HA2 -0.273 3.647 3.960 -0.068 0.000 0.220 152 G HA3 -0.273 3.647 3.960 -0.068 0.000 0.220 152 G C 1.226 176.180 174.900 0.090 0.000 1.130 152 G CA 0.353 45.399 45.100 -0.091 0.000 0.760 152 G HN 0.598 nan 8.290 nan 0.000 0.557 153 N N -0.338 118.560 118.700 0.330 0.000 2.322 153 N HA 0.173 4.872 4.740 -0.068 0.000 0.194 153 N C -0.240 175.371 175.510 0.169 0.000 1.126 153 N CA 0.003 53.190 53.050 0.228 0.000 0.845 153 N CB 0.528 39.132 38.487 0.195 0.000 0.976 153 N HN 0.180 nan 8.380 nan 0.000 0.475 154 L N 0.383 121.717 121.223 0.187 0.000 2.334 154 L HA 0.301 4.600 4.340 -0.068 0.000 0.275 154 L C 0.920 177.860 176.870 0.116 0.000 1.036 154 L CA -0.451 54.489 54.840 0.167 0.000 0.807 154 L CB 1.533 43.698 42.059 0.176 0.000 1.231 154 L HN 0.004 nan 8.230 nan 0.000 0.438 155 T N -0.612 113.996 114.554 0.090 0.000 2.849 155 T HA 0.453 4.762 4.350 -0.068 0.000 0.284 155 T C 1.176 175.876 174.700 -0.000 0.000 1.004 155 T CA -0.124 61.977 62.100 0.000 0.000 1.021 155 T CB 1.201 69.987 68.868 -0.137 0.000 1.013 155 T HN 0.642 nan 8.240 nan 0.000 0.527 156 A N 1.503 124.322 122.820 -0.001 0.000 1.933 156 A HA 0.138 4.417 4.320 -0.068 0.000 0.218 156 A C 2.451 179.996 177.584 -0.064 0.000 1.175 156 A CA 1.809 53.822 52.037 -0.040 0.000 0.628 156 A CB -1.680 17.357 19.000 0.063 0.000 0.814 156 A HN 1.108 nan 8.150 nan 0.000 0.444 157 G N -1.098 107.689 108.800 -0.022 0.000 2.446 157 G HA2 -0.254 3.665 3.960 -0.068 0.000 0.217 157 G HA3 -0.254 3.665 3.960 -0.068 0.000 0.217 157 G C 1.409 176.319 174.900 0.016 0.000 1.168 157 G CA 1.219 46.308 45.100 -0.017 0.000 0.771 157 G HN 0.789 nan 8.290 nan 0.000 0.551 158 H N -0.139 118.938 119.070 0.013 0.000 2.389 158 H HA 0.025 4.540 4.556 -0.068 0.000 0.299 158 H C 2.904 178.220 175.328 -0.020 0.000 1.081 158 H CA 0.237 56.293 56.048 0.013 0.000 1.345 158 H CB 0.075 29.866 29.762 0.048 0.000 1.393 158 H HN 0.412 nan 8.280 nan 0.000 0.520 159 G N 1.022 109.859 108.800 0.061 0.000 2.440 159 G HA2 -0.268 3.652 3.960 -0.068 0.000 0.218 159 G HA3 -0.268 3.652 3.960 -0.068 0.000 0.218 159 G C 1.654 176.460 174.900 -0.157 0.000 1.154 159 G CA 0.774 45.837 45.100 -0.062 0.000 0.767 159 G HN 0.235 nan 8.290 nan 0.000 0.552 160 L N 0.086 121.197 121.223 -0.187 0.000 2.042 160 L HA 0.013 4.312 4.340 -0.068 0.000 0.210 160 L C 2.551 179.377 176.870 -0.072 0.000 1.076 160 L CA 1.640 56.364 54.840 -0.194 0.000 0.749 160 L CB -0.526 41.441 42.059 -0.155 0.000 0.893 160 L HN 0.209 nan 8.230 nan 0.000 0.432 161 L N -1.375 119.844 121.223 -0.006 0.000 2.046 161 L HA -0.137 4.162 4.340 -0.068 0.000 0.208 161 L C 2.380 179.252 176.870 0.003 0.000 1.077 161 L CA 1.755 56.607 54.840 0.020 0.000 0.747 161 L CB -0.687 41.410 42.059 0.064 0.000 0.896 161 L HN 0.109 nan 8.230 nan 0.000 0.432 162 V N -0.120 119.784 119.914 -0.016 0.000 2.287 162 V HA -0.265 3.814 4.120 -0.068 0.000 0.248 162 V C 2.684 178.757 176.094 -0.035 0.000 1.053 162 V CA 1.956 64.230 62.300 -0.043 0.000 1.027 162 V CB -0.684 31.035 31.823 -0.174 0.000 0.646 162 V HN 0.469 nan 8.190 nan 0.000 0.447 163 E N -0.262 119.900 120.200 -0.064 0.000 2.110 163 E HA -0.196 4.114 4.350 -0.068 0.000 0.193 163 E C 2.148 178.754 176.600 0.009 0.000 0.988 163 E CA 1.146 57.520 56.400 -0.045 0.000 0.804 163 E CB -0.371 29.270 29.700 -0.097 0.000 0.745 163 E HN 0.580 nan 8.360 nan 0.000 0.458 164 L N 0.665 121.896 121.223 0.014 0.000 1.989 164 L HA -0.196 4.103 4.340 -0.068 0.000 0.211 164 L C 2.359 179.293 176.870 0.107 0.000 1.071 164 L CA 1.294 56.171 54.840 0.062 0.000 0.749 164 L CB -0.182 41.904 42.059 0.045 0.000 0.890 164 L HN 0.070 nan 8.230 nan 0.000 0.431 165 I N 0.267 120.880 120.570 0.073 0.000 2.202 165 I HA -0.301 3.828 4.170 -0.068 0.000 0.242 165 I C 2.496 178.711 176.117 0.163 0.000 1.091 165 I CA 1.699 63.051 61.300 0.086 0.000 1.368 165 I CB -0.348 37.668 38.000 0.026 0.000 1.058 165 I HN 0.397 nan 8.210 nan 0.000 0.410 166 I N -1.321 119.332 120.570 0.139 0.000 2.361 166 I HA -0.196 3.933 4.170 -0.068 0.000 0.251 166 I C 2.292 178.488 176.117 0.131 0.000 1.133 166 I CA 1.586 62.970 61.300 0.140 0.000 1.413 166 I CB -0.997 37.062 38.000 0.098 0.000 1.073 166 I HN 0.068 nan 8.210 nan 0.000 0.424 167 T N 1.151 115.779 114.554 0.122 0.000 2.857 167 T HA -0.081 4.228 4.350 -0.068 0.000 0.266 167 T C 1.540 176.329 174.700 0.149 0.000 1.048 167 T CA 1.463 63.629 62.100 0.110 0.000 1.139 167 T CB -0.528 68.390 68.868 0.084 0.000 0.874 167 T HN 0.448 nan 8.240 nan 0.000 0.455 168 F N 3.157 123.143 119.950 0.060 0.000 2.065 168 F HA -0.302 4.185 4.527 -0.067 0.000 0.298 168 F C 2.517 178.385 175.800 0.114 0.000 1.112 168 F CA 2.106 60.155 58.000 0.082 0.000 1.212 168 F CB -0.465 38.571 39.000 0.061 0.000 0.975 168 F HN 0.179 nan 8.300 nan 0.000 0.476 169 Q N 0.337 120.313 119.800 0.293 0.000 2.119 169 Q HA -0.170 4.129 4.340 -0.068 0.000 0.201 169 Q C 1.899 177.958 176.000 0.098 0.000 0.972 169 Q CA 1.939 57.849 55.803 0.179 0.000 0.847 169 Q CB -1.229 27.615 28.738 0.177 0.000 0.903 169 Q HN 0.535 nan 8.270 nan 0.000 0.433 170 L N 0.312 121.590 121.223 0.091 0.000 2.017 170 L HA -0.084 4.216 4.340 -0.068 0.000 0.208 170 L C 2.143 179.036 176.870 0.038 0.000 1.073 170 L CA 1.592 56.472 54.840 0.068 0.000 0.745 170 L CB -0.604 41.496 42.059 0.068 0.000 0.894 170 L HN 0.197 nan 8.230 nan 0.000 0.432 171 V N -0.878 119.043 119.914 0.011 0.000 2.453 171 V HA -0.252 3.828 4.120 -0.068 0.000 0.247 171 V C 2.312 178.401 176.094 -0.008 0.000 1.048 171 V CA 1.741 64.049 62.300 0.014 0.000 1.049 171 V CB -0.826 30.986 31.823 -0.018 0.000 0.672 171 V HN 0.447 nan 8.190 nan 0.000 0.457 172 F N 1.496 121.275 119.950 -0.285 0.000 2.126 172 F HA -0.222 4.265 4.527 -0.067 0.000 0.299 172 F C 2.493 178.195 175.800 -0.162 0.000 1.096 172 F CA 2.249 60.075 58.000 -0.289 0.000 1.255 172 F CB -0.499 38.259 39.000 -0.403 0.000 0.997 172 F HN 0.114 nan 8.300 nan 0.000 0.479 173 T N 1.028 115.657 114.554 0.125 0.000 2.720 173 T HA -0.208 4.101 4.350 -0.068 0.000 0.268 173 T C 2.126 176.798 174.700 -0.047 0.000 1.037 173 T CA 1.905 64.041 62.100 0.061 0.000 1.144 173 T CB -0.490 68.419 68.868 0.068 0.000 0.864 173 T HN 0.233 nan 8.240 nan 0.000 0.444 174 I N -0.054 120.485 120.570 -0.051 0.000 2.179 174 I HA -0.151 3.978 4.170 -0.068 0.000 0.242 174 I C 2.064 178.030 176.117 -0.251 0.000 1.088 174 I CA 1.582 62.809 61.300 -0.122 0.000 1.357 174 I CB -0.418 37.520 38.000 -0.103 0.000 1.051 174 I HN 0.176 nan 8.210 nan 0.000 0.409 175 F N 0.704 120.367 119.950 -0.479 0.000 2.146 175 F HA -0.200 4.287 4.527 -0.068 0.000 0.298 175 F C 2.613 177.798 175.800 -1.025 0.000 1.096 175 F CA 1.299 58.852 58.000 -0.745 0.000 1.275 175 F CB -0.460 37.971 39.000 -0.949 0.000 1.008 175 F HN 0.002 nan 8.300 nan 0.000 0.480 176 A N -0.821 121.501 122.820 -0.830 0.000 1.898 176 A HA -0.155 4.125 4.320 -0.068 0.000 0.216 176 A C 2.301 179.764 177.584 -0.201 0.000 1.181 176 A CA 2.006 53.730 52.037 -0.521 0.000 0.620 176 A CB -0.966 17.956 19.000 -0.130 0.000 0.819 176 A HN 0.301 nan 8.150 nan 0.000 0.442 177 S N -1.294 114.305 115.700 -0.168 0.000 2.406 177 S HA -0.128 4.301 4.470 -0.068 0.000 0.228 177 S C 1.489 176.026 174.600 -0.106 0.000 1.020 177 S CA 1.296 59.439 58.200 -0.095 0.000 0.965 177 S CB -0.391 62.764 63.200 -0.075 0.000 0.798 177 S HN 0.686 nan 8.310 nan 0.000 0.488 178 C N 1.681 120.880 119.300 -0.169 0.000 2.791 178 C HA 0.239 4.658 4.460 -0.068 0.000 0.270 178 C C 0.698 175.613 174.990 -0.125 0.000 1.257 178 C CA -1.190 57.736 59.018 -0.153 0.000 1.699 178 C CB -1.251 26.360 27.740 -0.216 0.000 1.904 178 C HN 0.425 nan 8.230 nan 0.000 0.603 179 D N 1.043 121.382 120.400 -0.101 0.000 2.363 179 D HA 0.048 4.648 4.640 -0.068 0.000 0.263 179 D C 1.081 177.391 176.300 0.017 0.000 1.258 179 D CA 0.487 54.484 54.000 -0.006 0.000 0.907 179 D CB 0.896 41.764 40.800 0.114 0.000 1.107 179 D HN 0.164 nan 8.370 nan 0.000 0.495 180 S N 3.508 119.215 115.700 0.012 0.000 2.442 180 S HA -0.122 4.307 4.470 -0.068 0.000 0.236 180 S C 1.640 176.257 174.600 0.029 0.000 1.007 180 S CA 0.674 58.882 58.200 0.014 0.000 0.965 180 S CB 0.083 63.289 63.200 0.010 0.000 0.773 180 S HN 0.556 nan 8.310 nan 0.000 0.504 181 K N 0.970 121.398 120.400 0.046 0.000 2.211 181 K HA 0.016 4.295 4.320 -0.068 0.000 0.203 181 K C 0.586 177.213 176.600 0.046 0.000 1.050 181 K CA 0.547 56.862 56.287 0.047 0.000 0.945 181 K CB 0.004 32.538 32.500 0.057 0.000 0.732 181 K HN 0.309 nan 8.250 nan 0.000 0.451 182 R N 1.184 121.716 120.500 0.053 0.000 2.491 182 R HA 0.012 4.311 4.340 -0.068 0.000 0.283 182 R C 1.138 177.458 176.300 0.032 0.000 1.072 182 R CA 0.309 56.438 56.100 0.049 0.000 1.048 182 R CB 0.619 30.953 30.300 0.057 0.000 0.983 182 R HN 0.169 nan 8.270 nan 0.000 0.450 183 T N -3.141 111.431 114.554 0.029 0.000 3.054 183 T HA -0.012 4.297 4.350 -0.068 0.000 0.255 183 T C 0.679 175.391 174.700 0.020 0.000 1.035 183 T CA -0.038 62.075 62.100 0.021 0.000 0.941 183 T CB 0.146 69.026 68.868 0.020 0.000 1.026 183 T HN 0.661 nan 8.240 nan 0.000 0.533 184 D N 0.831 121.246 120.400 0.025 0.000 2.433 184 D HA 0.095 4.694 4.640 -0.068 0.000 0.211 184 D C 0.188 176.502 176.300 0.023 0.000 1.114 184 D CA -0.257 53.757 54.000 0.024 0.000 0.837 184 D CB -0.155 40.662 40.800 0.029 0.000 0.984 184 D HN 0.255 nan 8.370 nan 0.000 0.505 185 V N 2.147 122.073 119.914 0.021 0.000 2.529 185 V HA 0.258 4.337 4.120 -0.068 0.000 0.292 185 V C 0.808 176.909 176.094 0.012 0.000 1.028 185 V CA 0.330 62.640 62.300 0.016 0.000 1.074 185 V CB 0.710 32.538 31.823 0.008 0.000 0.958 185 V HN 0.408 nan 8.190 nan 0.000 0.481 186 T N 1.843 116.405 114.554 0.014 0.000 2.887 186 T HA 0.820 5.129 4.350 -0.068 0.000 0.288 186 T C 0.224 174.932 174.700 0.013 0.000 1.021 186 T CA 0.068 62.175 62.100 0.012 0.000 1.000 186 T CB 1.718 70.595 68.868 0.015 0.000 1.034 186 T HN 1.727 nan 8.240 nan 0.000 0.467 187 G N 1.272 110.077 108.800 0.008 0.000 2.645 187 G HA2 -0.091 3.828 3.960 -0.068 0.000 0.239 187 G HA3 -0.091 3.828 3.960 -0.068 0.000 0.239 187 G C 0.013 174.912 174.900 -0.001 0.000 1.331 187 G CA -0.261 44.845 45.100 0.009 0.000 0.890 187 G HN 1.673 nan 8.290 nan 0.000 0.572 188 S N -0.595 115.103 115.700 -0.004 0.000 2.481 188 S HA 0.425 4.855 4.470 -0.068 0.000 0.276 188 S C 1.928 176.510 174.600 -0.030 0.000 1.247 188 S CA 0.164 58.348 58.200 -0.027 0.000 1.053 188 S CB 0.228 63.402 63.200 -0.043 0.000 0.925 188 S HN 0.665 nan 8.310 nan 0.000 0.491 189 I N 4.999 125.547 120.570 -0.038 0.000 2.252 189 I HA -0.139 3.991 4.170 -0.068 0.000 0.245 189 I C 2.657 178.739 176.117 -0.059 0.000 1.102 189 I CA 1.368 62.642 61.300 -0.042 0.000 1.385 189 I CB -0.566 37.406 38.000 -0.047 0.000 1.064 189 I HN 0.818 nan 8.210 nan 0.000 0.414 190 A N 0.589 123.366 122.820 -0.072 0.000 1.908 190 A HA -0.238 4.041 4.320 -0.068 0.000 0.218 190 A C 2.238 179.735 177.584 -0.145 0.000 1.181 190 A CA 1.677 53.657 52.037 -0.095 0.000 0.627 190 A CB -0.821 18.123 19.000 -0.093 0.000 0.818 190 A HN 0.366 nan 8.150 nan 0.000 0.445 191 L N -0.466 120.657 121.223 -0.167 0.000 2.093 191 L HA 0.010 4.309 4.340 -0.068 0.000 0.208 191 L C 2.746 179.465 176.870 -0.252 0.000 1.085 191 L CA 1.885 56.535 54.840 -0.316 0.000 0.755 191 L CB -0.915 40.995 42.059 -0.249 0.000 0.904 191 L HN 0.369 nan 8.230 nan 0.000 0.435 192 A N -0.237 122.550 122.820 -0.055 0.000 1.883 192 A HA -0.230 4.049 4.320 -0.068 0.000 0.217 192 A C 2.275 179.876 177.584 0.029 0.000 1.186 192 A CA 2.288 54.353 52.037 0.047 0.000 0.624 192 A CB -0.847 18.177 19.000 0.039 0.000 0.822 192 A HN 0.481 nan 8.150 nan 0.000 0.444 193 I N -0.512 120.039 120.570 -0.032 0.000 2.202 193 I HA -0.169 3.960 4.170 -0.068 0.000 0.242 193 I C 2.727 178.826 176.117 -0.031 0.000 1.091 193 I CA 1.081 62.364 61.300 -0.028 0.000 1.368 193 I CB -0.675 37.292 38.000 -0.056 0.000 1.058 193 I HN 0.393 nan 8.210 nan 0.000 0.410 194 G N 0.768 109.497 108.800 -0.118 0.000 2.440 194 G HA2 -0.243 3.676 3.960 -0.068 0.000 0.218 194 G HA3 -0.243 3.676 3.960 -0.068 0.000 0.218 194 G C 1.435 176.315 174.900 -0.034 0.000 1.154 194 G CA 0.576 45.590 45.100 -0.143 0.000 0.767 194 G HN 0.207 nan 8.290 nan 0.000 0.552 195 F N 1.162 121.133 119.950 0.035 0.000 2.325 195 F HA 0.055 4.542 4.527 -0.067 0.000 0.299 195 F C 2.927 178.763 175.800 0.060 0.000 1.090 195 F CA 0.696 58.724 58.000 0.045 0.000 1.392 195 F CB -0.701 38.319 39.000 0.033 0.000 1.053 195 F HN 0.213 nan 8.300 nan 0.000 0.521 196 S N -0.084 115.746 115.700 0.216 0.000 2.368 196 S HA -0.126 4.303 4.470 -0.068 0.000 0.225 196 S C 2.291 176.993 174.600 0.170 0.000 1.030 196 S CA 1.318 59.614 58.200 0.159 0.000 0.999 196 S CB -0.485 62.782 63.200 0.111 0.000 0.844 196 S HN 0.089 nan 8.310 nan 0.000 0.459 197 V N 2.185 122.198 119.914 0.166 0.000 2.295 197 V HA -0.155 3.924 4.120 -0.068 0.000 0.246 197 V C 2.880 179.161 176.094 0.312 0.000 1.049 197 V CA 1.811 64.246 62.300 0.225 0.000 1.024 197 V CB -1.413 30.520 31.823 0.183 0.000 0.648 197 V HN 0.616 nan 8.190 nan 0.000 0.447 198 A N 0.890 123.866 122.820 0.259 0.000 1.883 198 A HA -0.219 4.060 4.320 -0.068 0.000 0.217 198 A C 2.177 179.911 177.584 0.251 0.000 1.186 198 A CA 2.218 54.409 52.037 0.255 0.000 0.624 198 A CB -0.666 18.516 19.000 0.302 0.000 0.822 198 A HN 0.713 nan 8.150 nan 0.000 0.444 199 I N -2.407 118.292 120.570 0.215 0.000 2.394 199 I HA -0.012 4.117 4.170 -0.068 0.000 0.251 199 I C 2.188 178.426 176.117 0.202 0.000 1.136 199 I CA 1.459 62.864 61.300 0.174 0.000 1.425 199 I CB -1.032 37.039 38.000 0.120 0.000 1.079 199 I HN 0.158 nan 8.210 nan 0.000 0.425 200 G N 0.708 109.629 108.800 0.202 0.000 2.440 200 G HA2 -0.274 3.645 3.960 -0.068 0.000 0.218 200 G HA3 -0.274 3.645 3.960 -0.068 0.000 0.218 200 G C 1.268 176.195 174.900 0.044 0.000 1.154 200 G CA 1.395 46.581 45.100 0.144 0.000 0.767 200 G HN 0.511 nan 8.290 nan 0.000 0.552 201 H N -0.069 119.030 119.070 0.047 0.000 2.333 201 H HA 0.164 4.679 4.556 -0.068 0.000 0.302 201 H C 2.648 178.006 175.328 0.050 0.000 1.075 201 H CA 0.958 57.004 56.048 -0.004 0.000 1.348 201 H CB -0.201 29.550 29.762 -0.018 0.000 1.393 201 H HN 0.240 nan 8.280 nan 0.000 0.509 202 L N -0.530 120.827 121.223 0.223 0.000 2.131 202 L HA -0.178 4.121 4.340 -0.068 0.000 0.210 202 L C 2.066 179.068 176.870 0.221 0.000 1.092 202 L CA 0.844 55.794 54.840 0.184 0.000 0.759 202 L CB -0.308 41.843 42.059 0.153 0.000 0.903 202 L HN 0.263 nan 8.230 nan 0.000 0.435 203 F N 0.791 120.770 119.950 0.049 0.000 2.074 203 F HA 0.025 4.511 4.527 -0.068 0.000 0.290 203 F C 2.213 178.056 175.800 0.071 0.000 1.118 203 F CA 1.268 59.282 58.000 0.023 0.000 1.199 203 F CB -0.498 38.468 39.000 -0.057 0.000 1.012 203 F HN -0.080 nan 8.300 nan 0.000 0.472 204 A N -0.039 122.556 122.820 -0.376 0.000 2.308 204 A HA 0.225 4.504 4.320 -0.068 0.000 0.217 204 A C 2.141 179.605 177.584 -0.200 0.000 1.216 204 A CA 0.123 51.803 52.037 -0.594 0.000 0.864 204 A CB -1.072 17.516 19.000 -0.686 0.000 0.902 204 A HN 0.471 nan 8.150 nan 0.000 0.499 205 I N 0.313 120.817 120.570 -0.110 0.000 2.151 205 I HA -0.313 3.816 4.170 -0.068 0.000 0.243 205 I C 1.896 177.996 176.117 -0.028 0.000 1.080 205 I CA 1.355 62.610 61.300 -0.076 0.000 1.339 205 I CB -0.170 37.831 38.000 0.001 0.000 1.039 205 I HN 0.280 nan 8.210 nan 0.000 0.409 206 N N -0.615 118.083 118.700 -0.004 0.000 2.457 206 N HA -0.097 4.602 4.740 -0.068 0.000 0.180 206 N C 1.571 177.032 175.510 -0.080 0.000 1.050 206 N CA 0.916 53.944 53.050 -0.036 0.000 0.906 206 N CB -0.102 38.321 38.487 -0.106 0.000 0.968 206 N HN 0.420 nan 8.380 nan 0.000 0.445 207 Y N 0.056 120.273 120.300 -0.139 0.000 2.201 207 Y HA -0.037 4.473 4.550 -0.068 0.000 0.292 207 Y C 2.189 178.057 175.900 -0.055 0.000 1.119 207 Y CA 1.486 59.504 58.100 -0.135 0.000 1.127 207 Y CB 0.066 38.344 38.460 -0.302 0.000 1.019 207 Y HN 0.136 nan 8.280 nan 0.000 0.514 208 T N -5.715 108.888 114.554 0.080 0.000 3.130 208 T HA 0.417 4.726 4.350 -0.068 0.000 0.288 208 T C 1.421 176.164 174.700 0.072 0.000 0.936 208 T CA 0.317 62.474 62.100 0.095 0.000 0.897 208 T CB 0.427 69.334 68.868 0.065 0.000 1.178 208 T HN 0.430 nan 8.240 nan 0.000 0.543 209 G N 1.793 110.569 108.800 -0.040 0.000 2.179 209 G HA2 0.093 4.012 3.960 -0.068 0.000 0.260 209 G HA3 0.093 4.012 3.960 -0.068 0.000 0.260 209 G C 0.715 175.446 174.900 -0.282 0.000 0.977 209 G CA 0.464 45.480 45.100 -0.139 0.000 0.641 209 G HN 1.911 nan 8.290 nan 0.000 0.533 210 A N -1.094 121.556 122.820 -0.283 0.000 2.416 210 A HA 0.068 4.347 4.320 -0.068 0.000 0.293 210 A C 1.908 179.203 177.584 -0.481 0.000 1.452 210 A CA 1.919 53.670 52.037 -0.477 0.000 0.738 210 A CB -1.882 16.605 19.000 -0.855 0.000 1.123 210 A HN 2.254 nan 8.150 nan 0.000 0.389 211 S N 0.516 116.088 115.700 -0.213 0.000 2.335 211 S HA -0.070 4.359 4.470 -0.068 0.000 0.216 211 S C 1.590 176.159 174.600 -0.051 0.000 1.032 211 S CA 1.922 60.035 58.200 -0.145 0.000 1.000 211 S CB -0.394 62.759 63.200 -0.079 0.000 0.928 211 S HN 1.566 nan 8.310 nan 0.000 0.434 212 M N 0.429 120.016 119.600 -0.021 0.000 2.835 212 M HA -0.197 4.242 4.480 -0.068 0.000 0.177 212 M C -0.320 175.989 176.300 0.014 0.000 0.640 212 M CA 0.756 56.063 55.300 0.012 0.000 0.635 212 M CB -1.581 31.039 32.600 0.034 0.000 2.307 212 M HN 0.494 nan 8.290 nan 0.000 0.400 213 N N -1.336 117.356 118.700 -0.014 0.000 2.812 213 N HA 0.256 4.955 4.740 -0.068 0.000 0.262 213 N C -2.552 172.866 175.510 -0.155 0.000 1.241 213 N CA -1.073 51.958 53.050 -0.032 0.000 0.854 213 N CB 1.354 39.906 38.487 0.108 0.000 1.506 213 N HN -0.287 nan 8.380 nan 0.000 0.576 214 P HA -0.072 nan 4.420 nan 0.000 0.216 214 P C 1.072 178.066 177.300 -0.511 0.000 1.150 214 P CA 1.474 64.048 63.100 -0.877 0.000 0.837 214 P CB 0.366 30.994 31.700 -1.786 0.000 0.786 215 A N 0.095 122.769 122.820 -0.244 0.000 1.898 215 A HA -0.199 4.080 4.320 -0.068 0.000 0.216 215 A C 2.412 180.100 177.584 0.173 0.000 1.181 215 A CA 1.325 53.410 52.037 0.081 0.000 0.620 215 A CB -1.114 17.944 19.000 0.096 0.000 0.819 215 A HN -0.004 nan 8.150 nan 0.000 0.442 216 R N 0.295 120.868 120.500 0.122 0.000 2.120 216 R HA -0.075 4.224 4.340 -0.068 0.000 0.234 216 R C 1.857 178.192 176.300 0.058 0.000 1.123 216 R CA 1.968 58.145 56.100 0.127 0.000 0.975 216 R CB -0.536 29.912 30.300 0.247 0.000 0.866 216 R HN 0.460 nan 8.270 nan 0.000 0.446 217 S N 0.370 116.085 115.700 0.025 0.000 2.377 217 S HA -0.051 4.378 4.470 -0.068 0.000 0.223 217 S C 1.433 176.195 174.600 0.270 0.000 1.030 217 S CA 0.780 58.979 58.200 -0.002 0.000 0.970 217 S CB -0.360 62.720 63.200 -0.201 0.000 0.830 217 S HN 0.356 nan 8.310 nan 0.000 0.473 218 F N 2.840 122.973 119.950 0.305 0.000 2.126 218 F HA -0.048 4.438 4.527 -0.068 0.000 0.299 218 F C 2.267 178.148 175.800 0.134 0.000 1.096 218 F CA 1.240 59.492 58.000 0.418 0.000 1.255 218 F CB -1.027 38.331 39.000 0.596 0.000 0.997 218 F HN 0.221 nan 8.300 nan 0.000 0.479 219 G N 0.960 109.849 108.800 0.149 0.000 2.545 219 G HA2 -0.251 3.668 3.960 -0.068 0.000 0.217 219 G HA3 -0.251 3.668 3.960 -0.068 0.000 0.217 219 G C -0.703 174.101 174.900 -0.159 0.000 1.218 219 G CA 1.053 46.151 45.100 -0.004 0.000 0.787 219 G HN 0.352 nan 8.290 nan 0.000 0.571 220 P HA 0.057 nan 4.420 nan 0.000 0.222 220 P C 1.957 179.050 177.300 -0.344 0.000 1.153 220 P CA 1.606 64.586 63.100 -0.200 0.000 0.798 220 P CB -0.046 31.569 31.700 -0.142 0.000 0.796 221 A N 0.397 122.928 122.820 -0.481 0.000 1.908 221 A HA -0.137 4.142 4.320 -0.068 0.000 0.218 221 A C 2.457 179.386 177.584 -1.091 0.000 1.181 221 A CA 1.937 53.401 52.037 -0.954 0.000 0.627 221 A CB -1.702 16.497 19.000 -1.334 0.000 0.818 221 A HN 0.056 nan 8.150 nan 0.000 0.445 222 V N 0.549 119.993 119.914 -0.784 0.000 2.295 222 V HA -0.245 3.834 4.120 -0.068 0.000 0.246 222 V C 2.450 178.382 176.094 -0.269 0.000 1.049 222 V CA 1.832 63.900 62.300 -0.387 0.000 1.024 222 V CB -0.643 30.975 31.823 -0.342 0.000 0.648 222 V HN 0.520 nan 8.190 nan 0.000 0.447 223 I N -0.532 119.866 120.570 -0.286 0.000 2.226 223 I HA -0.170 3.960 4.170 -0.068 0.000 0.245 223 I C 2.187 178.116 176.117 -0.313 0.000 1.100 223 I CA 1.754 62.886 61.300 -0.281 0.000 1.374 223 I CB -0.893 36.950 38.000 -0.262 0.000 1.057 223 I HN 0.309 nan 8.210 nan 0.000 0.413 224 M N -0.229 119.191 119.600 -0.299 0.000 2.502 224 M HA 0.226 4.665 4.480 -0.068 0.000 0.243 224 M C 1.378 177.546 176.300 -0.220 0.000 1.130 224 M CA 0.481 55.636 55.300 -0.242 0.000 1.055 224 M CB -0.982 31.497 32.600 -0.202 0.000 1.457 224 M HN 0.381 nan 8.290 nan 0.000 0.488 225 G N 2.984 111.624 108.800 -0.267 0.000 2.273 225 G HA2 -0.265 3.654 3.960 -0.068 0.000 0.280 225 G HA3 -0.265 3.654 3.960 -0.068 0.000 0.280 225 G C -0.084 174.663 174.900 -0.256 0.000 1.047 225 G CA 0.363 45.378 45.100 -0.143 0.000 0.869 225 G HN 0.496 nan 8.290 nan 0.000 0.502 226 N N -0.480 117.873 118.700 -0.578 0.000 2.511 226 N HA 0.464 5.164 4.740 -0.068 0.000 0.249 226 N C 0.146 175.310 175.510 -0.577 0.000 0.971 226 N CA -1.216 51.602 53.050 -0.387 0.000 0.938 226 N CB 0.543 38.880 38.487 -0.251 0.000 1.131 226 N HN 0.287 nan 8.380 nan 0.000 0.505 227 W N 1.517 122.839 121.300 0.038 0.000 2.771 227 W HA 0.300 4.918 4.660 -0.069 0.000 0.412 227 W C -0.006 176.638 176.519 0.208 0.000 0.965 227 W CA -0.508 56.895 57.345 0.096 0.000 2.045 227 W CB 0.414 29.900 29.460 0.044 0.000 1.176 227 W HN 0.291 nan 8.180 nan 0.000 0.634 228 E N 1.167 121.539 120.200 0.286 0.000 2.406 228 E HA -0.022 4.288 4.350 -0.068 0.000 0.258 228 E C 0.178 176.951 176.600 0.289 0.000 1.043 228 E CA 0.260 56.810 56.400 0.250 0.000 0.929 228 E CB -0.183 29.606 29.700 0.148 0.000 0.969 228 E HN 0.268 nan 8.360 nan 0.000 0.462 229 N N 1.189 120.058 118.700 0.283 0.000 2.714 229 N HA -0.290 4.409 4.740 -0.068 0.000 0.250 229 N C 0.571 176.149 175.510 0.113 0.000 1.117 229 N CA 0.618 53.755 53.050 0.146 0.000 0.719 229 N CB -1.115 37.354 38.487 -0.030 0.000 1.081 229 N HN 0.593 nan 8.380 nan 0.000 0.557 230 H N -0.003 119.286 119.070 0.364 0.000 2.387 230 H HA -0.156 4.359 4.556 -0.068 0.000 0.299 230 H C 1.947 177.575 175.328 0.501 0.000 1.099 230 H CA 2.337 58.709 56.048 0.541 0.000 1.315 230 H CB -0.056 30.149 29.762 0.738 0.000 1.380 230 H HN 0.610 nan 8.280 nan 0.000 0.513 231 W N 1.727 123.247 121.300 0.366 0.000 2.350 231 W HA -0.207 4.412 4.660 -0.069 0.000 0.289 231 W C 1.674 178.287 176.519 0.156 0.000 1.215 231 W CA 1.249 58.752 57.345 0.263 0.000 1.236 231 W CB -1.258 28.298 29.460 0.160 0.000 1.130 231 W HN 0.450 nan 8.180 nan 0.000 0.541 232 I N -1.216 118.766 120.570 -0.981 0.000 2.493 232 I HA -0.206 3.924 4.170 -0.068 0.000 0.254 232 I C 1.886 177.642 176.117 -0.601 0.000 1.160 232 I CA 1.383 62.044 61.300 -1.065 0.000 1.445 232 I CB -1.013 36.197 38.000 -1.318 0.000 1.086 232 I HN -0.229 nan 8.210 nan 0.000 0.433 233 Y N -0.504 119.668 120.300 -0.214 0.000 2.546 233 Y HA 0.069 4.578 4.550 -0.068 0.000 0.287 233 Y C 1.489 177.228 175.900 -0.267 0.000 1.158 233 Y CA 0.386 58.344 58.100 -0.237 0.000 1.307 233 Y CB -0.467 37.797 38.460 -0.325 0.000 1.036 233 Y HN 0.229 nan 8.280 nan 0.000 0.532 234 W N -2.133 119.185 121.300 0.030 0.000 2.678 234 W HA 0.068 4.686 4.660 -0.070 0.000 0.282 234 W C 2.142 178.715 176.519 0.090 0.000 1.137 234 W CA 0.667 58.069 57.345 0.095 0.000 1.515 234 W CB -0.782 28.770 29.460 0.153 0.000 1.101 234 W HN -0.368 nan 8.180 nan 0.000 0.564 235 V N 0.685 120.802 119.914 0.338 0.000 2.307 235 V HA -0.153 3.926 4.120 -0.068 0.000 0.245 235 V C 2.297 178.475 176.094 0.139 0.000 1.045 235 V CA 2.173 64.634 62.300 0.268 0.000 1.024 235 V CB -1.580 30.478 31.823 0.393 0.000 0.651 235 V HN 0.323 nan 8.190 nan 0.000 0.449 236 G N 0.759 109.576 108.800 0.027 0.000 2.480 236 G HA2 -0.193 3.726 3.960 -0.068 0.000 0.216 236 G HA3 -0.193 3.726 3.960 -0.068 0.000 0.216 236 G C -0.244 174.677 174.900 0.035 0.000 1.200 236 G CA 1.244 46.338 45.100 -0.010 0.000 0.782 236 G HN 0.503 nan 8.290 nan 0.000 0.554 237 P HA 0.001 nan 4.420 nan 0.000 0.217 237 P C 1.921 179.260 177.300 0.065 0.000 1.150 237 P CA 0.695 63.816 63.100 0.034 0.000 0.832 237 P CB -0.036 31.656 31.700 -0.013 0.000 0.787 238 I N -1.290 119.333 120.570 0.087 0.000 2.226 238 I HA -0.220 3.910 4.170 -0.068 0.000 0.245 238 I C 2.253 178.441 176.117 0.118 0.000 1.100 238 I CA 1.398 62.767 61.300 0.116 0.000 1.374 238 I CB -0.490 37.611 38.000 0.168 0.000 1.057 238 I HN -0.128 nan 8.210 nan 0.000 0.413 239 I N 0.549 121.193 120.570 0.123 0.000 2.179 239 I HA -0.216 3.913 4.170 -0.068 0.000 0.242 239 I C 2.680 178.884 176.117 0.145 0.000 1.088 239 I CA 1.634 63.009 61.300 0.125 0.000 1.357 239 I CB -0.922 37.149 38.000 0.117 0.000 1.051 239 I HN 0.266 nan 8.210 nan 0.000 0.409 240 G N 0.503 109.394 108.800 0.152 0.000 2.440 240 G HA2 -0.254 3.665 3.960 -0.068 0.000 0.218 240 G HA3 -0.254 3.665 3.960 -0.068 0.000 0.218 240 G C 1.853 176.879 174.900 0.210 0.000 1.154 240 G CA 0.890 46.130 45.100 0.232 0.000 0.767 240 G HN 0.497 nan 8.290 nan 0.000 0.552 241 A N 0.040 122.928 122.820 0.114 0.000 1.873 241 A HA 0.100 4.380 4.320 -0.068 0.000 0.215 241 A C 2.609 180.198 177.584 0.009 0.000 1.186 241 A CA 1.836 53.900 52.037 0.045 0.000 0.616 241 A CB -0.634 18.398 19.000 0.054 0.000 0.823 241 A HN 0.259 nan 8.150 nan 0.000 0.442 242 V N 0.144 120.094 119.914 0.060 0.000 2.358 242 V HA -0.235 3.845 4.120 -0.068 0.000 0.246 242 V C 2.559 178.687 176.094 0.057 0.000 1.047 242 V CA 1.817 64.147 62.300 0.050 0.000 1.035 242 V CB -0.787 31.089 31.823 0.087 0.000 0.658 242 V HN 0.551 nan 8.190 nan 0.000 0.452 243 L N 0.073 121.382 121.223 0.144 0.000 2.042 243 L HA -0.192 4.108 4.340 -0.068 0.000 0.210 243 L C 2.730 179.747 176.870 0.245 0.000 1.076 243 L CA 1.705 56.692 54.840 0.244 0.000 0.749 243 L CB -0.780 41.495 42.059 0.360 0.000 0.893 243 L HN 0.370 nan 8.230 nan 0.000 0.432 244 A N 0.179 123.016 122.820 0.030 0.000 1.855 244 A HA -0.106 4.173 4.320 -0.068 0.000 0.215 244 A C 2.414 179.734 177.584 -0.440 0.000 1.191 244 A CA 1.672 53.471 52.037 -0.397 0.000 0.613 244 A CB -1.343 17.222 19.000 -0.724 0.000 0.829 244 A HN 0.430 nan 8.150 nan 0.000 0.442 245 G N -0.571 107.845 108.800 -0.640 0.000 2.446 245 G HA2 -0.015 3.905 3.960 -0.068 0.000 0.217 245 G HA3 -0.015 3.905 3.960 -0.068 0.000 0.217 245 G C 1.552 176.075 174.900 -0.628 0.000 1.168 245 G CA 1.370 45.761 45.100 -1.182 0.000 0.771 245 G HN 0.733 nan 8.290 nan 0.000 0.551 246 G N 0.714 109.369 108.800 -0.242 0.000 2.421 246 G HA2 -0.116 3.804 3.960 -0.068 0.000 0.216 246 G HA3 -0.116 3.804 3.960 -0.068 0.000 0.216 246 G C 1.727 176.627 174.900 -0.000 0.000 1.171 246 G CA 0.962 46.047 45.100 -0.025 0.000 0.775 246 G HN 0.324 nan 8.290 nan 0.000 0.543 247 L N -0.813 120.457 121.223 0.079 0.000 2.046 247 L HA 0.026 4.325 4.340 -0.068 0.000 0.208 247 L C 2.445 179.419 176.870 0.173 0.000 1.077 247 L CA 1.203 56.161 54.840 0.197 0.000 0.747 247 L CB -1.022 41.335 42.059 0.496 0.000 0.896 247 L HN 0.347 nan 8.230 nan 0.000 0.432 248 Y N 0.361 120.584 120.300 -0.128 0.000 2.133 248 Y HA -0.210 4.299 4.550 -0.068 0.000 0.287 248 Y C 2.574 178.352 175.900 -0.204 0.000 1.134 248 Y CA 1.704 59.628 58.100 -0.294 0.000 1.133 248 Y CB 0.129 38.122 38.460 -0.778 0.000 0.987 248 Y HN 0.162 nan 8.280 nan 0.000 0.502 249 E N -1.136 118.907 120.200 -0.261 0.000 2.152 249 E HA -0.147 4.162 4.350 -0.068 0.000 0.192 249 E C 1.389 177.744 176.600 -0.410 0.000 0.983 249 E CA 1.265 57.420 56.400 -0.409 0.000 0.818 249 E CB -0.195 29.026 29.700 -0.798 0.000 0.758 249 E HN 0.605 nan 8.360 nan 0.000 0.467 250 Y N -1.514 118.766 120.300 -0.033 0.000 2.430 250 Y HA 0.134 4.642 4.550 -0.069 0.000 0.254 250 Y C 1.940 177.788 175.900 -0.085 0.000 1.088 250 Y CA -0.125 57.950 58.100 -0.042 0.000 1.267 250 Y CB 0.364 38.809 38.460 -0.024 0.000 1.204 250 Y HN -0.185 nan 8.280 nan 0.000 0.515 251 V N -1.851 118.046 119.914 -0.028 0.000 2.721 251 V HA -0.023 4.056 4.120 -0.068 0.000 0.236 251 V C 1.580 177.510 176.094 -0.272 0.000 1.116 251 V CA 0.949 63.133 62.300 -0.195 0.000 1.148 251 V CB -0.450 31.165 31.823 -0.348 0.000 0.886 251 V HN 0.099 nan 8.190 nan 0.000 0.490 252 F N -0.002 119.895 119.950 -0.087 0.000 2.147 252 F HA 0.018 4.504 4.527 -0.068 0.000 0.291 252 F C 1.383 177.040 175.800 -0.237 0.000 1.093 252 F CA 1.153 59.073 58.000 -0.134 0.000 1.263 252 F CB -0.051 38.891 39.000 -0.098 0.000 1.036 252 F HN 0.128 nan 8.300 nan 0.000 0.481 253 C N 1.658 120.806 119.300 -0.253 0.000 3.276 253 C HA 0.352 4.771 4.460 -0.068 0.000 0.226 253 C C -1.905 172.992 174.990 -0.154 0.000 1.502 253 C CA -1.641 57.213 59.018 -0.274 0.000 1.488 253 C CB -1.232 26.169 27.740 -0.566 0.000 2.014 253 C HN 0.071 nan 8.230 nan 0.000 0.492 254 P HA 0.000 nan 4.420 nan 0.000 0.216 254 P CA 0.000 63.108 63.100 0.014 0.000 0.800 254 P CB 0.000 31.731 31.700 0.052 0.000 0.726