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 2r1a_1_C DATA FIRST_RESID 29 DATA SEQUENCE TGDTDQPIHI ESDQQSLDMQ GNVVTFTGNV IVTQGTIKIN ADKVVVTRPG DATA SEQUENCE GXXXKEVIDG YGKPATFYQM QDNGKPVEGH ASQMHYELAK DFVVLTGNAY DATA SEQUENCE LQQVDSNIKG DKITYLVKEQ KMQAFSDKGK RVTTVLVP 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.716 174.700 0.027 0.000 1.109 29 T CA 0.000 62.114 62.100 0.023 0.000 1.349 29 T CB 0.000 68.881 68.868 0.022 0.000 0.612 30 G N 2.611 111.426 108.800 0.025 0.000 2.909 30 G HA2 0.180 4.141 3.960 0.003 0.000 0.269 30 G HA3 0.180 4.141 3.960 0.003 0.000 0.269 30 G C 0.745 175.663 174.900 0.030 0.000 0.726 30 G CA -0.153 44.964 45.100 0.028 0.000 2.082 30 G HN 0.725 nan 8.290 nan 0.000 0.588 31 D N 0.803 121.223 120.400 0.033 0.000 2.262 31 D HA -0.074 4.568 4.640 0.003 0.000 0.212 31 D C 2.467 178.803 176.300 0.058 0.000 0.964 31 D CA 0.781 54.802 54.000 0.035 0.000 0.875 31 D CB 0.061 40.873 40.800 0.020 0.000 0.996 31 D HN 0.267 nan 8.370 nan 0.000 0.497 32 T N 1.792 116.387 114.554 0.068 0.000 2.635 32 T HA -0.228 4.123 4.350 0.003 0.000 0.265 32 T C 0.277 175.028 174.700 0.085 0.000 1.058 32 T CA 1.955 64.112 62.100 0.095 0.000 1.162 32 T CB -0.499 68.419 68.868 0.083 0.000 0.859 32 T HN 0.320 nan 8.240 nan 0.000 0.449 33 D N 1.393 121.829 120.400 0.061 0.000 2.622 33 D HA 0.369 5.011 4.640 0.003 0.000 0.262 33 D C -0.223 176.105 176.300 0.046 0.000 1.189 33 D CA -0.478 53.551 54.000 0.049 0.000 0.985 33 D CB 0.315 41.138 40.800 0.039 0.000 0.994 33 D HN 0.060 nan 8.370 nan 0.000 0.513 34 Q N 1.557 121.390 119.800 0.055 0.000 2.394 34 Q HA 0.375 4.717 4.340 0.003 0.000 0.273 34 Q C -2.574 173.471 176.000 0.076 0.000 1.089 34 Q CA -2.263 53.573 55.803 0.056 0.000 0.812 34 Q CB 2.271 31.037 28.738 0.046 0.000 1.353 34 Q HN 0.264 nan 8.270 nan 0.000 0.438 35 P HA 0.076 nan 4.420 nan 0.000 0.262 35 P C -0.385 177.064 177.300 0.248 0.000 1.182 35 P CA 0.507 63.700 63.100 0.154 0.000 0.761 35 P CB 0.373 32.222 31.700 0.249 0.000 0.795 36 I N 4.332 124.998 120.570 0.160 0.000 2.315 36 I HA 0.213 4.385 4.170 0.003 0.000 0.291 36 I C 0.920 177.120 176.117 0.138 0.000 1.006 36 I CA -0.421 60.970 61.300 0.152 0.000 1.265 36 I CB 0.349 38.369 38.000 0.033 0.000 1.387 36 I HN 0.295 nan 8.210 nan 0.000 0.475 37 H N 7.487 126.524 119.070 -0.054 0.000 2.638 37 H HA 0.460 5.017 4.556 0.001 0.000 0.303 37 H C -0.575 174.680 175.328 -0.121 0.000 1.034 37 H CA -0.649 55.360 56.048 -0.066 0.000 1.225 37 H CB 1.413 31.149 29.762 -0.043 0.000 1.394 37 H HN 0.422 nan 8.280 nan 0.000 0.477 38 I N 3.734 124.230 120.570 -0.123 0.000 2.304 38 I HA 0.093 4.265 4.170 0.003 0.000 0.291 38 I C 0.288 176.275 176.117 -0.216 0.000 1.018 38 I CA -0.292 60.808 61.300 -0.332 0.000 1.260 38 I CB 1.058 38.520 38.000 -0.896 0.000 1.390 38 I HN 0.593 nan 8.210 nan 0.000 0.475 39 E N 6.745 126.876 120.200 -0.115 0.000 2.187 39 E HA 0.712 5.064 4.350 0.003 0.000 0.268 39 E C -0.971 175.646 176.600 0.029 0.000 0.896 39 E CA -0.530 55.868 56.400 -0.003 0.000 0.766 39 E CB 1.918 31.627 29.700 0.016 0.000 1.142 39 E HN 0.650 nan 8.360 nan 0.000 0.408 40 S N 2.471 118.243 115.700 0.120 0.000 2.727 40 S HA 0.264 4.736 4.470 0.003 0.000 0.278 40 S C -0.321 174.354 174.600 0.125 0.000 1.186 40 S CA -0.657 57.632 58.200 0.149 0.000 0.836 40 S CB 1.182 64.551 63.200 0.281 0.000 1.186 40 S HN 0.457 nan 8.310 nan 0.000 0.499 41 D N 0.546 121.008 120.400 0.103 0.000 2.249 41 D HA 0.250 4.891 4.640 0.003 0.000 0.205 41 D C 0.097 176.431 176.300 0.055 0.000 0.962 41 D CA 1.137 55.177 54.000 0.066 0.000 0.860 41 D CB 0.147 40.977 40.800 0.050 0.000 0.955 41 D HN 0.476 nan 8.370 nan 0.000 0.505 42 Q N -0.288 119.550 119.800 0.063 0.000 2.345 42 Q HA 0.383 4.725 4.340 0.003 0.000 0.275 42 Q C -1.232 174.741 176.000 -0.044 0.000 1.063 42 Q CA -0.765 55.044 55.803 0.010 0.000 0.819 42 Q CB 2.803 31.538 28.738 -0.004 0.000 1.356 42 Q HN -0.051 nan 8.270 nan 0.000 0.418 43 Q N 0.241 119.961 119.800 -0.135 0.000 2.387 43 Q HA 0.750 5.091 4.340 0.003 0.000 0.273 43 Q C -1.489 174.349 176.000 -0.269 0.000 1.089 43 Q CA -0.572 55.015 55.803 -0.361 0.000 0.824 43 Q CB 2.518 31.021 28.738 -0.391 0.000 1.367 43 Q HN 0.377 nan 8.270 nan 0.000 0.443 44 S N 2.697 118.198 115.700 -0.332 0.000 2.706 44 S HA 0.532 5.004 4.470 0.003 0.000 0.270 44 S C -1.676 172.813 174.600 -0.185 0.000 1.163 44 S CA -0.644 57.439 58.200 -0.196 0.000 1.042 44 S CB 0.425 63.542 63.200 -0.138 0.000 1.079 44 S HN 0.702 nan 8.310 nan 0.000 0.474 45 L N 3.256 124.399 121.223 -0.133 0.000 2.331 45 L HA 0.757 5.098 4.340 0.003 0.000 0.268 45 L C -0.673 176.160 176.870 -0.062 0.000 1.015 45 L CA -0.288 54.493 54.840 -0.099 0.000 0.807 45 L CB 1.762 43.771 42.059 -0.083 0.000 1.293 45 L HN 0.773 nan 8.230 nan 0.000 0.451 46 D N 0.759 121.133 120.400 -0.043 0.000 3.285 46 D HA 0.066 4.707 4.640 0.003 0.000 0.273 46 D C 0.650 176.938 176.300 -0.019 0.000 1.295 46 D CA -0.223 53.760 54.000 -0.029 0.000 0.762 46 D CB 0.799 41.584 40.800 -0.025 0.000 1.379 46 D HN 0.216 nan 8.370 nan 0.000 0.612 47 M N -0.134 119.455 119.600 -0.019 0.000 2.255 47 M HA -0.075 4.407 4.480 0.003 0.000 0.259 47 M C 1.557 177.852 176.300 -0.009 0.000 1.071 47 M CA 2.433 57.725 55.300 -0.013 0.000 1.074 47 M CB -1.397 31.195 32.600 -0.013 0.000 1.384 47 M HN 0.656 nan 8.290 nan 0.000 0.415 48 Q N -1.307 118.487 119.800 -0.009 0.000 2.398 48 Q HA 0.514 4.855 4.340 0.003 0.000 0.251 48 Q C 1.002 176.999 176.000 -0.005 0.000 0.999 48 Q CA 0.412 56.211 55.803 -0.006 0.000 0.874 48 Q CB 0.252 28.986 28.738 -0.006 0.000 1.215 48 Q HN 1.064 nan 8.270 nan 0.000 0.470 49 G N 1.549 110.347 108.800 -0.003 0.000 2.391 49 G HA2 -0.242 3.719 3.960 0.003 0.000 0.204 49 G HA3 -0.242 3.719 3.960 0.003 0.000 0.204 49 G C 0.557 175.458 174.900 0.001 0.000 1.012 49 G CA 0.227 45.327 45.100 -0.000 0.000 0.651 49 G HN 1.731 nan 8.290 nan 0.000 0.494 50 N N -1.235 117.464 118.700 -0.002 0.000 2.708 50 N HA -0.084 4.658 4.740 0.003 0.000 0.255 50 N C -0.258 175.255 175.510 0.005 0.000 1.046 50 N CA 0.774 53.824 53.050 0.001 0.000 0.715 50 N CB -1.101 37.388 38.487 0.003 0.000 0.895 50 N HN 1.082 nan 8.380 nan 0.000 0.545 51 V N -0.278 119.635 119.914 -0.000 0.000 2.271 51 V HA 0.277 4.399 4.120 0.003 0.000 0.259 51 V C 0.492 176.581 176.094 -0.009 0.000 1.030 51 V CA -0.876 61.427 62.300 0.006 0.000 0.957 51 V CB 0.987 32.813 31.823 0.005 0.000 1.186 51 V HN 0.163 nan 8.190 nan 0.000 0.471 52 V N 2.129 122.043 119.914 0.000 0.000 2.572 52 V HA 0.314 4.436 4.120 0.003 0.000 0.291 52 V C 0.703 176.775 176.094 -0.036 0.000 1.039 52 V CA 0.642 62.914 62.300 -0.046 0.000 1.055 52 V CB 1.086 32.919 31.823 0.017 0.000 0.969 52 V HN 0.761 nan 8.190 nan 0.000 0.482 53 T N 5.488 119.911 114.554 -0.218 0.000 2.861 53 T HA 0.708 5.059 4.350 0.003 0.000 0.287 53 T C -0.990 173.484 174.700 -0.377 0.000 1.003 53 T CA -0.145 61.880 62.100 -0.125 0.000 0.977 53 T CB 0.897 69.722 68.868 -0.072 0.000 0.996 53 T HN 0.341 nan 8.240 nan 0.000 0.448 54 F N 1.933 121.906 119.950 0.038 0.000 2.529 54 F HA 0.647 5.174 4.527 -0.000 0.000 0.320 54 F C 0.758 176.585 175.800 0.044 0.000 1.118 54 F CA -0.724 57.297 58.000 0.036 0.000 0.915 54 F CB 2.298 41.322 39.000 0.039 0.000 1.161 54 F HN 0.560 nan 8.300 nan 0.000 0.445 55 T N -0.407 114.255 114.554 0.180 0.000 2.887 55 T HA 0.921 5.272 4.350 0.003 0.000 0.292 55 T C -0.053 174.713 174.700 0.109 0.000 1.087 55 T CA -0.222 61.951 62.100 0.121 0.000 1.009 55 T CB 1.648 70.553 68.868 0.061 0.000 1.203 55 T HN 1.610 nan 8.240 nan 0.000 0.518 56 G N 1.308 110.157 108.800 0.081 0.000 2.587 56 G HA2 -0.147 3.815 3.960 0.003 0.000 0.212 56 G HA3 -0.147 3.815 3.960 0.003 0.000 0.212 56 G C -0.676 174.264 174.900 0.067 0.000 1.327 56 G CA -0.474 44.665 45.100 0.066 0.000 0.898 56 G HN 1.108 nan 8.290 nan 0.000 0.551 57 N N 0.538 119.269 118.700 0.053 0.000 2.434 57 N HA 0.356 5.098 4.740 0.003 0.000 0.273 57 N C 0.155 175.693 175.510 0.047 0.000 1.210 57 N CA -0.207 52.869 53.050 0.043 0.000 0.992 57 N CB 0.786 39.289 38.487 0.028 0.000 1.355 57 N HN 0.557 nan 8.380 nan 0.000 0.495 58 V N 3.347 123.294 119.914 0.055 0.000 2.498 58 V HA 0.324 4.446 4.120 0.003 0.000 0.279 58 V C 0.444 176.540 176.094 0.003 0.000 1.048 58 V CA -0.389 61.935 62.300 0.041 0.000 0.967 58 V CB 0.823 32.687 31.823 0.069 0.000 0.988 58 V HN 0.464 nan 8.190 nan 0.000 0.473 59 I N 5.060 125.612 120.570 -0.031 0.000 2.542 59 I HA 0.312 4.483 4.170 0.003 0.000 0.278 59 I C -0.511 175.560 176.117 -0.077 0.000 1.069 59 I CA -0.532 60.741 61.300 -0.045 0.000 1.100 59 I CB 1.827 39.803 38.000 -0.039 0.000 1.204 59 I HN 0.434 nan 8.210 nan 0.000 0.470 60 V N 6.334 126.197 119.914 -0.084 0.000 2.406 60 V HA 0.588 4.709 4.120 0.003 0.000 0.272 60 V C 0.251 176.312 176.094 -0.056 0.000 1.043 60 V CA 0.328 62.574 62.300 -0.090 0.000 0.915 60 V CB 1.527 33.290 31.823 -0.100 0.000 0.988 60 V HN 0.807 nan 8.190 nan 0.000 0.466 61 T N 3.734 118.264 114.554 -0.040 0.000 2.809 61 T HA 0.492 4.844 4.350 0.003 0.000 0.284 61 T C -0.663 174.025 174.700 -0.020 0.000 0.992 61 T CA -0.560 61.508 62.100 -0.053 0.000 0.957 61 T CB 1.477 70.293 68.868 -0.087 0.000 0.942 61 T HN 0.823 nan 8.240 nan 0.000 0.439 62 Q N 2.931 122.725 119.800 -0.009 0.000 2.401 62 Q HA 0.500 4.841 4.340 0.003 0.000 0.260 62 Q C 0.923 176.918 176.000 -0.008 0.000 1.034 62 Q CA 0.124 55.943 55.803 0.027 0.000 0.737 62 Q CB 0.518 29.318 28.738 0.104 0.000 1.227 62 Q HN 1.267 nan 8.270 nan 0.000 0.488 63 G N 2.552 111.328 108.800 -0.040 0.000 2.601 63 G HA2 -0.457 3.505 3.960 0.003 0.000 0.306 63 G HA3 -0.457 3.505 3.960 0.003 0.000 0.306 63 G C 0.648 175.521 174.900 -0.045 0.000 1.172 63 G CA 0.917 45.993 45.100 -0.040 0.000 0.966 63 G HN 0.800 nan 8.290 nan 0.000 0.542 64 T N -0.473 114.068 114.554 -0.021 0.000 3.022 64 T HA 0.551 4.903 4.350 0.003 0.000 0.250 64 T C 1.364 176.066 174.700 0.003 0.000 1.060 64 T CA 0.632 62.738 62.100 0.010 0.000 1.013 64 T CB 0.074 68.965 68.868 0.038 0.000 0.982 64 T HN 0.657 nan 8.240 nan 0.000 0.508 65 I N 2.065 122.589 120.570 -0.078 0.000 2.648 65 I HA 0.225 4.396 4.170 0.003 0.000 0.284 65 I C 0.377 176.393 176.117 -0.169 0.000 1.153 65 I CA 0.150 61.328 61.300 -0.203 0.000 1.426 65 I CB 0.509 38.377 38.000 -0.219 0.000 1.381 65 I HN 0.075 nan 8.210 nan 0.000 0.571 66 K N 7.716 127.972 120.400 -0.240 0.000 2.705 66 K HA 0.478 4.800 4.320 0.003 0.000 0.238 66 K C -1.285 175.209 176.600 -0.176 0.000 0.996 66 K CA -0.429 55.761 56.287 -0.162 0.000 1.007 66 K CB 0.853 33.273 32.500 -0.135 0.000 1.206 66 K HN 0.530 nan 8.250 nan 0.000 0.488 67 I N 3.264 123.760 120.570 -0.124 0.000 2.396 67 I HA 0.231 4.403 4.170 0.003 0.000 0.292 67 I C -0.014 176.097 176.117 -0.011 0.000 0.999 67 I CA -0.662 60.617 61.300 -0.035 0.000 1.310 67 I CB 1.213 39.231 38.000 0.029 0.000 1.404 67 I HN 0.487 nan 8.210 nan 0.000 0.496 68 N N 5.354 124.069 118.700 0.024 0.000 2.314 68 N HA 0.835 5.577 4.740 0.003 0.000 0.304 68 N C -1.021 174.521 175.510 0.053 0.000 1.073 68 N CA -0.528 52.537 53.050 0.026 0.000 0.822 68 N CB 2.700 41.198 38.487 0.019 0.000 1.280 68 N HN 0.685 nan 8.380 nan 0.000 0.489 69 A N 0.581 123.434 122.820 0.055 0.000 2.544 69 A HA 0.280 4.602 4.320 0.003 0.000 0.291 69 A C -0.653 176.986 177.584 0.091 0.000 1.055 69 A CA -0.545 51.541 52.037 0.081 0.000 0.651 69 A CB 0.836 19.888 19.000 0.088 0.000 1.296 69 A HN 0.521 nan 8.150 nan 0.000 0.431 70 D N -0.172 120.297 120.400 0.115 0.000 2.240 70 D HA 0.114 4.756 4.640 0.003 0.000 0.206 70 D C 0.269 176.650 176.300 0.136 0.000 0.963 70 D CA 1.366 55.432 54.000 0.109 0.000 0.863 70 D CB 0.405 41.263 40.800 0.097 0.000 0.973 70 D HN 0.444 nan 8.370 nan 0.000 0.501 71 K N 0.452 120.972 120.400 0.200 0.000 2.535 71 K HA 0.406 4.727 4.320 0.003 0.000 0.250 71 K C -1.674 175.130 176.600 0.340 0.000 0.948 71 K CA -0.439 55.992 56.287 0.240 0.000 0.796 71 K CB 2.475 35.078 32.500 0.171 0.000 1.216 71 K HN -0.324 nan 8.250 nan 0.000 0.432 72 V N 4.018 124.109 119.914 0.295 0.000 2.555 72 V HA 0.463 4.585 4.120 0.003 0.000 0.302 72 V C -0.751 175.544 176.094 0.334 0.000 1.038 72 V CA -0.803 61.659 62.300 0.270 0.000 0.887 72 V CB 1.832 33.737 31.823 0.136 0.000 0.991 72 V HN 0.550 nan 8.190 nan 0.000 0.434 73 V N 5.294 125.381 119.914 0.289 0.000 2.383 73 V HA 0.219 4.341 4.120 0.003 0.000 0.264 73 V C -0.045 176.143 176.094 0.157 0.000 1.001 73 V CA -0.478 61.964 62.300 0.238 0.000 0.828 73 V CB 1.552 33.521 31.823 0.245 0.000 1.069 73 V HN 0.666 nan 8.190 nan 0.000 0.451 74 V N 4.143 124.158 119.914 0.168 0.000 2.485 74 V HA 0.501 4.623 4.120 0.003 0.000 0.287 74 V C 0.261 176.392 176.094 0.062 0.000 1.022 74 V CA 1.215 63.566 62.300 0.086 0.000 1.067 74 V CB 1.335 33.219 31.823 0.101 0.000 0.967 74 V HN 0.834 nan 8.190 nan 0.000 0.479 75 T N 6.838 121.403 114.554 0.018 0.000 2.900 75 T HA 0.529 4.881 4.350 0.003 0.000 0.295 75 T C -0.760 173.940 174.700 -0.000 0.000 1.044 75 T CA -0.813 61.297 62.100 0.017 0.000 0.995 75 T CB 1.174 70.058 68.868 0.027 0.000 1.072 75 T HN 0.911 nan 8.240 nan 0.000 0.473 76 R N 4.416 124.919 120.500 0.006 0.000 2.422 76 R HA 0.403 4.744 4.340 0.003 0.000 0.307 76 R C -2.022 174.283 176.300 0.008 0.000 1.004 76 R CA -1.841 54.260 56.100 0.002 0.000 0.882 76 R CB 1.299 31.599 30.300 -0.001 0.000 1.164 76 R HN 0.426 nan 8.270 nan 0.000 0.489 77 P HA -0.055 nan 4.420 nan 0.000 0.215 77 P C 0.448 177.755 177.300 0.011 0.000 1.157 77 P CA 1.188 64.297 63.100 0.016 0.000 0.868 77 P CB 0.400 32.114 31.700 0.023 0.000 0.788 78 G N -1.888 106.917 108.800 0.008 0.000 3.110 78 G HA2 0.570 4.531 3.960 0.003 0.000 0.207 78 G HA3 0.570 4.531 3.960 0.003 0.000 0.207 78 G C -0.107 174.794 174.900 0.003 0.000 1.841 78 G CA 0.283 45.387 45.100 0.006 0.000 0.751 78 G HN 0.420 nan 8.290 nan 0.000 0.771 84 E N -0.321 119.853 120.200 -0.044 0.000 2.191 84 E HA 0.693 5.045 4.350 0.003 0.000 0.274 84 E C -0.411 176.122 176.600 -0.111 0.000 0.948 84 E CA -1.144 55.216 56.400 -0.067 0.000 0.802 84 E CB 2.469 32.123 29.700 -0.078 0.000 1.137 84 E HN 0.061 nan 8.360 nan 0.000 0.397 85 V N 3.601 123.450 119.914 -0.107 0.000 2.398 85 V HA 0.309 4.431 4.120 0.003 0.000 0.282 85 V C -0.465 175.527 176.094 -0.169 0.000 1.014 85 V CA -0.582 61.620 62.300 -0.164 0.000 0.838 85 V CB 0.495 32.228 31.823 -0.150 0.000 1.018 85 V HN 0.656 nan 8.190 nan 0.000 0.432 86 I N 4.290 124.746 120.570 -0.189 0.000 2.396 86 I HA 0.328 4.500 4.170 0.003 0.000 0.289 86 I C -0.290 175.758 176.117 -0.114 0.000 1.056 86 I CA 0.268 61.505 61.300 -0.106 0.000 1.365 86 I CB 0.689 38.642 38.000 -0.079 0.000 1.407 86 I HN 0.500 nan 8.210 nan 0.000 0.509 87 D N 6.169 126.517 120.400 -0.085 0.000 2.471 87 D HA 0.339 4.980 4.640 0.003 0.000 0.245 87 D C 0.058 176.207 176.300 -0.252 0.000 1.116 87 D CA -0.148 53.739 54.000 -0.189 0.000 0.853 87 D CB 2.186 42.912 40.800 -0.123 0.000 1.123 87 D HN 0.648 nan 8.370 nan 0.000 0.540 88 G N 1.246 109.855 108.800 -0.319 0.000 2.451 88 G HA2 0.545 4.506 3.960 0.003 0.000 0.303 88 G HA3 0.545 4.506 3.960 0.003 0.000 0.303 88 G C -1.155 173.427 174.900 -0.528 0.000 1.166 88 G CA -0.260 44.702 45.100 -0.231 0.000 0.884 88 G HN 0.324 nan 8.290 nan 0.000 0.514 89 Y N -0.858 119.487 120.300 0.075 0.000 2.479 89 Y HA 0.662 5.213 4.550 0.002 0.000 0.338 89 Y C 0.504 176.443 175.900 0.066 0.000 1.055 89 Y CA -0.278 57.864 58.100 0.070 0.000 1.023 89 Y CB 2.756 41.253 38.460 0.062 0.000 1.287 89 Y HN 1.030 nan 8.280 nan 0.000 0.447 90 G N -0.016 108.907 108.800 0.205 0.000 2.368 90 G HA2 0.496 4.457 3.960 0.003 0.000 0.293 90 G HA3 0.496 4.457 3.960 0.003 0.000 0.293 90 G C -1.934 173.034 174.900 0.114 0.000 1.467 90 G CA -0.565 44.618 45.100 0.138 0.000 0.804 90 G HN 0.589 nan 8.290 nan 0.000 0.535 91 K N 1.104 121.554 120.400 0.084 0.000 2.877 91 K HA 0.755 5.077 4.320 0.003 0.000 0.176 91 K C -1.789 174.837 176.600 0.044 0.000 1.075 91 K CA -0.866 55.462 56.287 0.068 0.000 0.939 91 K CB 0.507 33.041 32.500 0.056 0.000 1.237 91 K HN 0.753 nan 8.250 nan 0.000 0.607 92 P HA 0.800 nan 4.420 nan 0.000 0.288 92 P C -0.608 176.752 177.300 0.100 0.000 1.297 92 P CA -0.613 62.544 63.100 0.096 0.000 0.864 92 P CB 1.745 33.523 31.700 0.131 0.000 1.237 93 A N 0.227 123.121 122.820 0.124 0.000 2.293 93 A HA 0.652 4.973 4.320 0.003 0.000 0.302 93 A C 0.355 178.035 177.584 0.161 0.000 1.119 93 A CA -0.190 51.917 52.037 0.117 0.000 0.823 93 A CB 0.146 19.201 19.000 0.091 0.000 1.097 93 A HN 0.731 nan 8.150 nan 0.000 0.491 94 T N -1.567 113.080 114.554 0.155 0.000 2.942 94 T HA 0.744 5.095 4.350 0.003 0.000 0.289 94 T C -0.847 174.005 174.700 0.253 0.000 1.044 94 T CA -0.525 61.699 62.100 0.206 0.000 1.023 94 T CB 1.220 70.177 68.868 0.149 0.000 1.123 94 T HN 0.789 nan 8.240 nan 0.000 0.512 95 F N 1.305 121.322 119.950 0.110 0.000 2.578 95 F HA 0.711 5.240 4.527 0.003 0.000 0.311 95 F C -1.807 174.084 175.800 0.151 0.000 1.094 95 F CA -1.082 56.967 58.000 0.081 0.000 0.923 95 F CB 2.055 41.069 39.000 0.024 0.000 1.230 95 F HN 0.856 nan 8.300 nan 0.000 0.450 96 Y N 4.823 124.758 120.300 -0.608 0.000 2.513 96 Y HA 0.515 5.068 4.550 0.004 0.000 0.340 96 Y C -1.592 173.970 175.900 -0.564 0.000 1.055 96 Y CA -0.373 57.513 58.100 -0.357 0.000 1.020 96 Y CB 1.630 39.980 38.460 -0.182 0.000 1.301 96 Y HN 0.724 nan 8.280 nan 0.000 0.453 97 Q N 5.030 124.473 119.800 -0.597 0.000 2.426 97 Q HA 0.390 4.732 4.340 0.003 0.000 0.278 97 Q C -2.046 173.705 176.000 -0.415 0.000 1.007 97 Q CA -1.083 54.520 55.803 -0.333 0.000 0.850 97 Q CB 2.349 30.984 28.738 -0.171 0.000 1.427 97 Q HN 0.822 nan 8.270 nan 0.000 0.391 98 M N 3.457 122.962 119.600 -0.159 0.000 2.084 98 M HA 0.273 4.754 4.480 0.003 0.000 0.351 98 M C -0.866 175.404 176.300 -0.050 0.000 1.240 98 M CA 0.014 55.252 55.300 -0.104 0.000 1.083 98 M CB 0.869 33.484 32.600 0.024 0.000 1.593 98 M HN 0.426 nan 8.290 nan 0.000 0.463 99 Q N 2.827 122.594 119.800 -0.055 0.000 2.394 99 Q HA 0.071 4.413 4.340 0.003 0.000 0.248 99 Q C 0.395 176.391 176.000 -0.007 0.000 0.992 99 Q CA 0.316 56.109 55.803 -0.016 0.000 0.888 99 Q CB 0.419 29.140 28.738 -0.029 0.000 1.257 99 Q HN 0.724 nan 8.270 nan 0.000 0.462 100 D N 0.947 121.349 120.400 0.004 0.000 2.172 100 D HA -0.219 4.423 4.640 0.003 0.000 0.196 100 D C 1.127 177.426 176.300 -0.001 0.000 0.999 100 D CA 1.577 55.580 54.000 0.005 0.000 0.856 100 D CB -0.015 40.790 40.800 0.008 0.000 0.934 100 D HN 0.588 nan 8.370 nan 0.000 0.453 101 N N -0.015 118.680 118.700 -0.008 0.000 2.571 101 N HA -0.018 4.723 4.740 0.003 0.000 0.189 101 N C 1.452 176.957 175.510 -0.009 0.000 1.154 101 N CA 1.097 54.140 53.050 -0.011 0.000 0.907 101 N CB 0.116 38.593 38.487 -0.017 0.000 0.977 101 N HN 0.322 nan 8.380 nan 0.000 0.449 102 G N -1.846 106.950 108.800 -0.008 0.000 2.195 102 G HA2 -0.234 3.728 3.960 0.003 0.000 0.246 102 G HA3 -0.234 3.728 3.960 0.003 0.000 0.246 102 G C 0.204 175.100 174.900 -0.006 0.000 0.984 102 G CA 0.476 45.575 45.100 -0.002 0.000 0.633 102 G HN 0.866 nan 8.290 nan 0.000 0.525 103 K N 1.813 122.202 120.400 -0.019 0.000 2.211 103 K HA 0.799 5.120 4.320 0.003 0.000 0.275 103 K C -1.873 174.688 176.600 -0.065 0.000 1.024 103 K CA -1.267 55.003 56.287 -0.029 0.000 0.887 103 K CB 1.006 33.488 32.500 -0.029 0.000 1.084 103 K HN 0.306 nan 8.250 nan 0.000 0.463 104 P HA 0.330 nan 4.420 nan 0.000 0.274 104 P C -0.695 176.470 177.300 -0.226 0.000 1.246 104 P CA -0.431 62.517 63.100 -0.254 0.000 0.795 104 P CB 1.068 32.574 31.700 -0.324 0.000 1.006 105 V N 2.043 121.780 119.914 -0.295 0.000 2.384 105 V HA 0.262 4.384 4.120 0.003 0.000 0.287 105 V C 0.345 176.375 176.094 -0.106 0.000 1.020 105 V CA -0.339 61.885 62.300 -0.127 0.000 0.850 105 V CB 0.986 32.819 31.823 0.017 0.000 0.987 105 V HN 0.497 nan 8.190 nan 0.000 0.436 106 E N 2.861 123.070 120.200 0.015 0.000 2.183 106 E HA 0.756 5.108 4.350 0.003 0.000 0.271 106 E C 0.054 176.778 176.600 0.206 0.000 0.919 106 E CA -0.495 56.003 56.400 0.163 0.000 0.781 106 E CB 2.487 32.314 29.700 0.212 0.000 1.140 106 E HN 0.820 nan 8.360 nan 0.000 0.402 107 G N 1.607 110.592 108.800 0.309 0.000 2.694 107 G HA2 0.540 4.501 3.960 0.003 0.000 0.290 107 G HA3 0.540 4.501 3.960 0.003 0.000 0.290 107 G C -1.525 173.587 174.900 0.353 0.000 1.386 107 G CA -0.535 44.717 45.100 0.254 0.000 0.872 107 G HN 0.641 nan 8.290 nan 0.000 0.475 108 H N -1.448 117.750 119.070 0.213 0.000 3.079 108 H HA 0.796 5.354 4.556 0.003 0.000 0.356 108 H C -1.012 174.389 175.328 0.121 0.000 1.221 108 H CA -0.419 55.728 56.048 0.165 0.000 1.185 108 H CB 1.408 31.261 29.762 0.151 0.000 1.882 108 H HN 1.434 nan 8.280 nan 0.000 0.543 109 A N 1.162 124.092 122.820 0.183 0.000 2.493 109 A HA 0.467 4.788 4.320 0.003 0.000 0.300 109 A C -0.016 177.646 177.584 0.129 0.000 1.152 109 A CA -0.102 51.998 52.037 0.104 0.000 0.643 109 A CB 0.851 19.862 19.000 0.019 0.000 1.316 109 A HN 0.569 nan 8.150 nan 0.000 0.469 110 S N -0.724 115.033 115.700 0.096 0.000 2.496 110 S HA 0.150 4.621 4.470 0.003 0.000 0.224 110 S C 0.499 175.149 174.600 0.084 0.000 0.996 110 S CA 1.275 59.536 58.200 0.101 0.000 0.927 110 S CB -0.069 63.189 63.200 0.097 0.000 0.774 110 S HN 0.706 nan 8.310 nan 0.000 0.524 111 Q N 0.125 119.944 119.800 0.033 0.000 2.320 111 Q HA 0.516 4.858 4.340 0.003 0.000 0.272 111 Q C -1.700 174.258 176.000 -0.070 0.000 1.023 111 Q CA -0.615 55.153 55.803 -0.057 0.000 0.855 111 Q CB 0.902 29.617 28.738 -0.037 0.000 1.367 111 Q HN -0.014 nan 8.270 nan 0.000 0.406 112 M N 2.443 121.969 119.600 -0.124 0.000 2.409 112 M HA 0.389 4.871 4.480 0.003 0.000 0.329 112 M C -1.191 175.083 176.300 -0.043 0.000 1.180 112 M CA -0.122 55.140 55.300 -0.062 0.000 1.053 112 M CB 1.264 33.859 32.600 -0.009 0.000 1.586 112 M HN 0.701 nan 8.290 nan 0.000 0.461 113 H N 1.563 120.581 119.070 -0.086 0.000 2.852 113 H HA 0.258 4.816 4.556 0.003 0.000 0.274 113 H C -2.045 173.301 175.328 0.031 0.000 1.321 113 H CA -0.358 55.668 56.048 -0.036 0.000 1.582 113 H CB 0.419 30.156 29.762 -0.042 0.000 1.699 113 H HN 0.707 nan 8.280 nan 0.000 0.546 114 Y N 3.983 124.223 120.300 -0.101 0.000 2.477 114 Y HA 0.245 4.796 4.550 0.002 0.000 0.349 114 Y C -0.451 175.430 175.900 -0.032 0.000 0.977 114 Y CA -0.736 57.337 58.100 -0.045 0.000 1.214 114 Y CB 0.559 39.003 38.460 -0.026 0.000 1.124 114 Y HN 0.573 nan 8.280 nan 0.000 0.521 115 E N 6.825 127.236 120.200 0.352 0.000 2.115 115 E HA 0.106 4.457 4.350 0.003 0.000 0.282 115 E C 0.293 176.964 176.600 0.117 0.000 0.987 115 E CA -0.263 56.248 56.400 0.184 0.000 0.797 115 E CB 1.518 31.430 29.700 0.353 0.000 1.086 115 E HN 0.876 nan 8.360 nan 0.000 0.397 116 L N 2.392 123.511 121.223 -0.172 0.000 2.291 116 L HA -0.094 4.248 4.340 0.003 0.000 0.214 116 L C 2.258 179.133 176.870 0.009 0.000 1.120 116 L CA 0.742 55.475 54.840 -0.178 0.000 0.799 116 L CB -0.164 41.715 42.059 -0.300 0.000 0.925 116 L HN 0.600 nan 8.230 nan 0.000 0.446 117 A N -0.245 122.591 122.820 0.027 0.000 2.019 117 A HA -0.161 4.161 4.320 0.003 0.000 0.219 117 A C 2.305 179.930 177.584 0.068 0.000 1.164 117 A CA 1.709 53.770 52.037 0.041 0.000 0.644 117 A CB -0.175 18.847 19.000 0.036 0.000 0.805 117 A HN 0.267 nan 8.150 nan 0.000 0.449 118 K N -0.744 119.730 120.400 0.123 0.000 2.438 118 K HA 0.166 4.488 4.320 0.003 0.000 0.206 118 K C -0.508 176.218 176.600 0.209 0.000 1.081 118 K CA 0.220 56.584 56.287 0.130 0.000 1.053 118 K CB 0.163 32.706 32.500 0.073 0.000 0.908 118 K HN 0.690 nan 8.250 nan 0.000 0.556 119 D N -0.080 120.479 120.400 0.266 0.000 2.705 119 D HA -0.215 4.427 4.640 0.003 0.000 0.240 119 D C -0.510 175.970 176.300 0.300 0.000 1.137 119 D CA 0.799 54.992 54.000 0.321 0.000 0.677 119 D CB -2.013 38.905 40.800 0.197 0.000 1.049 119 D HN 0.510 nan 8.370 nan 0.000 0.427 120 F N 0.191 120.250 119.950 0.181 0.000 2.499 120 F HA 0.468 4.996 4.527 0.003 0.000 0.333 120 F C -0.657 175.205 175.800 0.103 0.000 1.138 120 F CA -0.805 57.255 58.000 0.100 0.000 0.945 120 F CB 1.284 40.352 39.000 0.113 0.000 1.181 120 F HN -0.160 nan 8.300 nan 0.000 0.435 121 V N 6.204 125.772 119.914 -0.576 0.000 2.630 121 V HA 0.595 4.716 4.120 0.003 0.000 0.305 121 V C -0.731 174.962 176.094 -0.668 0.000 1.046 121 V CA -0.894 61.083 62.300 -0.538 0.000 0.934 121 V CB 1.674 33.121 31.823 -0.627 0.000 1.003 121 V HN 0.560 nan 8.190 nan 0.000 0.451 122 V N 5.263 124.938 119.914 -0.398 0.000 2.445 122 V HA 0.363 4.484 4.120 0.003 0.000 0.283 122 V C -0.454 175.541 176.094 -0.165 0.000 1.014 122 V CA -0.298 61.819 62.300 -0.305 0.000 0.852 122 V CB 1.522 33.182 31.823 -0.271 0.000 1.021 122 V HN 0.652 nan 8.190 nan 0.000 0.435 123 L N 5.309 126.430 121.223 -0.170 0.000 2.260 123 L HA 0.662 5.004 4.340 0.003 0.000 0.289 123 L C 0.406 177.242 176.870 -0.057 0.000 1.057 123 L CA -0.055 54.717 54.840 -0.113 0.000 0.811 123 L CB 1.168 43.140 42.059 -0.144 0.000 1.184 123 L HN 0.670 nan 8.230 nan 0.000 0.429 124 T N -1.145 113.393 114.554 -0.026 0.000 2.893 124 T HA 0.727 5.079 4.350 0.003 0.000 0.291 124 T C 0.155 174.869 174.700 0.022 0.000 1.028 124 T CA -0.479 61.621 62.100 0.000 0.000 0.995 124 T CB 2.019 70.888 68.868 0.001 0.000 1.051 124 T HN 0.989 nan 8.240 nan 0.000 0.470 125 G N 2.117 110.935 108.800 0.031 0.000 3.414 125 G HA2 -0.057 3.905 3.960 0.003 0.000 0.504 125 G HA3 -0.057 3.905 3.960 0.003 0.000 0.504 125 G C -0.117 174.814 174.900 0.051 0.000 0.936 125 G CA -0.464 44.663 45.100 0.045 0.000 0.748 125 G HN 1.407 nan 8.290 nan 0.000 0.408 126 N N -2.148 116.581 118.700 0.049 0.000 2.667 126 N HA -0.021 4.720 4.740 0.003 0.000 0.263 126 N C 0.657 176.176 175.510 0.016 0.000 1.038 126 N CA 1.799 54.882 53.050 0.056 0.000 0.749 126 N CB -0.921 37.623 38.487 0.094 0.000 0.892 126 N HN 1.939 nan 8.380 nan 0.000 0.546 127 A N 0.901 123.712 122.820 -0.014 0.000 2.354 127 A HA 0.609 4.931 4.320 0.003 0.000 0.269 127 A C -0.393 177.138 177.584 -0.089 0.000 1.109 127 A CA -0.252 51.741 52.037 -0.073 0.000 0.800 127 A CB 0.608 19.578 19.000 -0.050 0.000 1.045 127 A HN 0.472 nan 8.150 nan 0.000 0.489 128 Y N 2.067 122.136 120.300 -0.384 0.000 2.358 128 Y HA 0.541 5.093 4.550 0.002 0.000 0.324 128 Y C -1.748 174.014 175.900 -0.230 0.000 1.123 128 Y CA -0.805 57.089 58.100 -0.343 0.000 1.067 128 Y CB 1.185 39.345 38.460 -0.501 0.000 1.230 128 Y HN 0.688 nan 8.280 nan 0.000 0.429 129 L N 4.992 125.801 121.223 -0.690 0.000 2.313 129 L HA 0.656 4.998 4.340 0.003 0.000 0.268 129 L C -1.229 175.171 176.870 -0.784 0.000 1.010 129 L CA -0.557 53.962 54.840 -0.535 0.000 0.814 129 L CB 2.152 44.013 42.059 -0.330 0.000 1.304 129 L HN 0.767 nan 8.230 nan 0.000 0.441 130 Q N 2.605 122.173 119.800 -0.387 0.000 2.406 130 Q HA 0.296 4.638 4.340 0.003 0.000 0.244 130 Q C -1.471 174.457 176.000 -0.120 0.000 0.884 130 Q CA -0.539 55.112 55.803 -0.253 0.000 0.813 130 Q CB 1.325 30.029 28.738 -0.057 0.000 1.368 130 Q HN 0.612 nan 8.270 nan 0.000 0.439 131 Q N 1.548 121.273 119.800 -0.124 0.000 2.222 131 Q HA 0.164 4.506 4.340 0.003 0.000 0.211 131 Q C 0.789 176.757 176.000 -0.052 0.000 1.013 131 Q CA 0.040 55.788 55.803 -0.091 0.000 0.993 131 Q CB 1.744 30.418 28.738 -0.106 0.000 1.151 131 Q HN 0.662 nan 8.270 nan 0.000 0.544 132 V N 1.185 121.073 119.914 -0.043 0.000 2.343 132 V HA -0.252 3.870 4.120 0.003 0.000 0.247 132 V C 1.584 177.668 176.094 -0.017 0.000 1.051 132 V CA 2.821 65.108 62.300 -0.021 0.000 1.036 132 V CB -0.340 31.471 31.823 -0.020 0.000 0.654 132 V HN 0.829 nan 8.190 nan 0.000 0.451 133 D N -0.393 119.990 120.400 -0.030 0.000 2.355 133 D HA 0.005 4.647 4.640 0.003 0.000 0.233 133 D C 1.212 177.493 176.300 -0.031 0.000 0.997 133 D CA 0.994 54.978 54.000 -0.026 0.000 0.920 133 D CB -0.466 40.314 40.800 -0.032 0.000 1.063 133 D HN 0.584 nan 8.370 nan 0.000 0.465 134 S N 0.512 116.180 115.700 -0.053 0.000 2.617 134 S HA 0.427 4.899 4.470 0.003 0.000 0.283 134 S C -0.101 174.442 174.600 -0.097 0.000 1.189 134 S CA -1.027 57.132 58.200 -0.067 0.000 1.036 134 S CB 1.372 64.521 63.200 -0.085 0.000 1.014 134 S HN 0.495 nan 8.310 nan 0.000 0.522 135 N N -0.005 118.635 118.700 -0.100 0.000 2.480 135 N HA 0.429 5.171 4.740 0.003 0.000 0.289 135 N C -1.115 174.274 175.510 -0.202 0.000 1.073 135 N CA -0.755 52.176 53.050 -0.198 0.000 0.885 135 N CB 1.445 39.863 38.487 -0.116 0.000 1.421 135 N HN 0.464 nan 8.380 nan 0.000 0.503 136 I N 0.009 120.394 120.570 -0.309 0.000 2.577 136 I HA 0.841 5.012 4.170 0.003 0.000 0.300 136 I C 0.679 176.676 176.117 -0.200 0.000 0.990 136 I CA -0.875 60.297 61.300 -0.214 0.000 1.283 136 I CB 0.240 38.115 38.000 -0.209 0.000 1.411 136 I HN 0.894 nan 8.210 nan 0.000 0.515 137 K N 1.446 121.818 120.400 -0.048 0.000 2.619 137 K HA 0.831 5.152 4.320 0.003 0.000 0.251 137 K C -0.272 176.334 176.600 0.010 0.000 0.987 137 K CA -0.102 56.214 56.287 0.048 0.000 0.844 137 K CB 1.516 34.134 32.500 0.196 0.000 1.237 137 K HN 1.658 nan 8.250 nan 0.000 0.447 138 G N -0.391 108.408 108.800 -0.001 0.000 3.003 138 G HA2 0.514 4.475 3.960 0.003 0.000 0.243 138 G HA3 0.514 4.475 3.960 0.003 0.000 0.243 138 G C -0.616 174.300 174.900 0.026 0.000 1.176 138 G CA 0.211 45.316 45.100 0.008 0.000 0.812 138 G HN 0.392 nan 8.290 nan 0.000 0.584 139 D N -0.664 119.765 120.400 0.049 0.000 2.615 139 D HA 0.145 4.786 4.640 0.003 0.000 0.259 139 D C 0.449 176.784 176.300 0.059 0.000 0.999 139 D CA 0.742 54.775 54.000 0.055 0.000 0.938 139 D CB 0.779 41.616 40.800 0.063 0.000 1.121 139 D HN 0.235 nan 8.370 nan 0.000 0.487 140 K N 1.143 121.611 120.400 0.114 0.000 2.502 140 K HA 0.437 4.758 4.320 0.003 0.000 0.254 140 K C -1.282 175.430 176.600 0.186 0.000 0.947 140 K CA -0.347 56.017 56.287 0.128 0.000 0.834 140 K CB 1.236 33.806 32.500 0.116 0.000 1.112 140 K HN -0.135 nan 8.250 nan 0.000 0.427 141 I N 4.101 124.701 120.570 0.050 0.000 2.339 141 I HA 0.166 4.337 4.170 0.003 0.000 0.290 141 I C 0.345 176.446 176.117 -0.027 0.000 0.994 141 I CA -0.720 60.578 61.300 -0.002 0.000 1.191 141 I CB 1.883 39.822 38.000 -0.101 0.000 1.343 141 I HN 0.650 nan 8.210 nan 0.000 0.458 142 T N 3.500 118.087 114.554 0.054 0.000 2.902 142 T HA 0.471 4.823 4.350 0.003 0.000 0.283 142 T C -0.936 173.769 174.700 0.008 0.000 1.009 142 T CA -0.497 61.586 62.100 -0.029 0.000 1.051 142 T CB 1.816 70.818 68.868 0.224 0.000 0.999 142 T HN 0.406 nan 8.240 nan 0.000 0.474 143 Y N 4.127 124.265 120.300 -0.270 0.000 2.301 143 Y HA 0.435 4.986 4.550 0.003 0.000 0.325 143 Y C -1.852 174.006 175.900 -0.069 0.000 1.103 143 Y CA -2.409 55.587 58.100 -0.174 0.000 1.182 143 Y CB 0.974 39.261 38.460 -0.289 0.000 1.139 143 Y HN 0.702 nan 8.280 nan 0.000 0.443 144 L N 8.134 129.672 121.223 0.525 0.000 2.342 144 L HA 0.234 4.575 4.340 0.003 0.000 0.285 144 L C 0.679 177.817 176.870 0.446 0.000 1.095 144 L CA 0.439 55.552 54.840 0.456 0.000 0.843 144 L CB 0.703 42.973 42.059 0.351 0.000 1.201 144 L HN 0.677 nan 8.230 nan 0.000 0.445 145 V N 5.545 125.585 119.914 0.210 0.000 2.515 145 V HA -0.220 3.902 4.120 0.003 0.000 0.250 145 V C 2.725 178.947 176.094 0.214 0.000 1.058 145 V CA 1.928 64.324 62.300 0.159 0.000 1.064 145 V CB -1.250 30.454 31.823 -0.198 0.000 0.675 145 V HN 0.872 nan 8.190 nan 0.000 0.461 146 K N 0.472 120.968 120.400 0.160 0.000 2.001 146 K HA -0.216 4.105 4.320 0.003 0.000 0.208 146 K C 1.964 178.630 176.600 0.111 0.000 1.048 146 K CA 1.912 58.271 56.287 0.120 0.000 0.932 146 K CB -0.726 31.835 32.500 0.102 0.000 0.715 146 K HN 0.559 nan 8.250 nan 0.000 0.437 147 E N -0.247 120.023 120.200 0.118 0.000 2.216 147 E HA 0.011 4.363 4.350 0.003 0.000 0.192 147 E C -0.268 176.374 176.600 0.069 0.000 0.988 147 E CA 0.394 56.842 56.400 0.081 0.000 0.834 147 E CB 0.291 30.034 29.700 0.072 0.000 0.772 147 E HN 0.555 nan 8.360 nan 0.000 0.479 148 Q N -0.581 119.284 119.800 0.108 0.000 2.419 148 Q HA -0.143 4.199 4.340 0.003 0.000 0.316 148 Q C -1.351 174.611 176.000 -0.063 0.000 1.434 148 Q CA 0.342 56.159 55.803 0.024 0.000 0.780 148 Q CB -1.458 27.281 28.738 0.001 0.000 1.083 148 Q HN -0.065 nan 8.270 nan 0.000 0.357 149 K N 0.959 121.328 120.400 -0.051 0.000 2.507 149 K HA 0.717 5.038 4.320 0.003 0.000 0.251 149 K C -0.474 176.063 176.600 -0.104 0.000 0.943 149 K CA -0.461 55.787 56.287 -0.064 0.000 0.794 149 K CB 1.891 34.401 32.500 0.017 0.000 1.188 149 K HN 0.301 nan 8.250 nan 0.000 0.428 150 M N 1.642 121.136 119.600 -0.177 0.000 2.644 150 M HA 0.504 4.985 4.480 0.003 0.000 0.316 150 M C -0.427 175.796 176.300 -0.129 0.000 1.200 150 M CA -0.543 54.649 55.300 -0.179 0.000 0.944 150 M CB 2.169 34.596 32.600 -0.288 0.000 1.691 150 M HN 0.460 nan 8.290 nan 0.000 0.471 151 Q N 0.782 120.510 119.800 -0.119 0.000 2.315 151 Q HA 0.758 5.099 4.340 0.003 0.000 0.273 151 Q C -1.651 174.132 176.000 -0.361 0.000 1.053 151 Q CA -0.759 54.892 55.803 -0.253 0.000 0.817 151 Q CB 2.818 31.488 28.738 -0.113 0.000 1.326 151 Q HN 0.824 nan 8.270 nan 0.000 0.423 152 A N 2.224 124.695 122.820 -0.582 0.000 2.356 152 A HA 0.952 5.274 4.320 0.003 0.000 0.323 152 A C -1.406 175.720 177.584 -0.763 0.000 1.119 152 A CA -0.322 51.446 52.037 -0.449 0.000 0.790 152 A CB 0.856 19.706 19.000 -0.249 0.000 1.273 152 A HN 0.574 nan 8.150 nan 0.000 0.452 153 F N -0.043 119.889 119.950 -0.030 0.000 2.643 153 F HA 0.690 5.218 4.527 0.002 0.000 0.314 153 F C 0.491 176.282 175.800 -0.015 0.000 1.096 153 F CA -0.278 57.712 58.000 -0.018 0.000 0.953 153 F CB 2.479 41.472 39.000 -0.012 0.000 1.345 153 F HN 0.694 nan 8.300 nan 0.000 0.468 154 S N -0.546 115.267 115.700 0.190 0.000 2.569 154 S HA 0.545 5.016 4.470 0.003 0.000 0.280 154 S C -1.825 172.827 174.600 0.086 0.000 1.111 154 S CA -1.107 57.154 58.200 0.103 0.000 0.887 154 S CB 1.996 65.231 63.200 0.058 0.000 1.095 154 S HN 0.452 nan 8.310 nan 0.000 0.476 155 D N 1.952 122.387 120.400 0.057 0.000 2.390 155 D HA 0.315 4.957 4.640 0.003 0.000 0.249 155 D C 0.513 176.834 176.300 0.034 0.000 1.144 155 D CA 0.069 54.093 54.000 0.040 0.000 0.880 155 D CB 0.793 41.611 40.800 0.030 0.000 1.182 155 D HN 0.872 nan 8.370 nan 0.000 0.451 156 K N 1.431 121.849 120.400 0.029 0.000 2.036 156 K HA 0.319 4.640 4.320 0.003 0.000 0.246 156 K C 1.141 177.753 176.600 0.021 0.000 1.148 156 K CA 0.360 56.662 56.287 0.025 0.000 1.200 156 K CB -0.896 31.616 32.500 0.020 0.000 0.964 156 K HN 0.726 nan 8.250 nan 0.000 0.364 157 G N -1.692 107.121 108.800 0.021 0.000 2.977 157 G HA2 0.277 4.239 3.960 0.003 0.000 0.211 157 G HA3 0.277 4.239 3.960 0.003 0.000 0.211 157 G C 0.547 175.459 174.900 0.019 0.000 0.994 157 G CA 0.664 45.774 45.100 0.018 0.000 0.795 157 G HN 1.239 nan 8.290 nan 0.000 0.518 158 K N -0.290 120.124 120.400 0.023 0.000 2.393 158 K HA 1.081 5.403 4.320 0.003 0.000 0.241 158 K C -0.016 176.598 176.600 0.023 0.000 1.055 158 K CA 0.721 57.022 56.287 0.023 0.000 0.951 158 K CB 0.581 33.097 32.500 0.027 0.000 1.285 158 K HN 1.671 nan 8.250 nan 0.000 0.500 159 R N -0.556 119.956 120.500 0.021 0.000 2.740 159 R HA 0.697 5.038 4.340 0.003 0.000 0.273 159 R C -0.897 175.409 176.300 0.011 0.000 0.998 159 R CA -0.208 55.900 56.100 0.015 0.000 0.900 159 R CB 0.652 30.957 30.300 0.009 0.000 1.223 159 R HN 0.816 nan 8.270 nan 0.000 0.466 160 V N 1.793 121.705 119.914 -0.003 0.000 2.607 160 V HA 0.668 4.789 4.120 0.003 0.000 0.289 160 V C 0.260 176.343 176.094 -0.018 0.000 1.053 160 V CA -0.260 62.029 62.300 -0.018 0.000 0.996 160 V CB 1.708 33.499 31.823 -0.053 0.000 0.995 160 V HN 0.973 nan 8.190 nan 0.000 0.476 161 T N 2.765 117.311 114.554 -0.012 0.000 2.876 161 T HA 0.669 5.021 4.350 0.003 0.000 0.289 161 T C -0.412 174.279 174.700 -0.016 0.000 1.014 161 T CA -0.544 61.554 62.100 -0.004 0.000 0.986 161 T CB 1.862 70.743 68.868 0.021 0.000 1.021 161 T HN 0.744 nan 8.240 nan 0.000 0.458 162 T N 1.452 115.994 114.554 -0.019 0.000 2.916 162 T HA 0.708 5.060 4.350 0.003 0.000 0.305 162 T C -0.375 174.317 174.700 -0.014 0.000 1.119 162 T CA -0.821 61.260 62.100 -0.031 0.000 1.008 162 T CB 1.651 70.484 68.868 -0.057 0.000 1.129 162 T HN 0.719 nan 8.240 nan 0.000 0.480 163 V N 0.419 120.327 119.914 -0.010 0.000 3.046 163 V HA 0.980 5.102 4.120 0.003 0.000 0.316 163 V C -1.340 174.743 176.094 -0.018 0.000 1.104 163 V CA -0.972 61.326 62.300 -0.004 0.000 1.006 163 V CB 1.578 33.412 31.823 0.017 0.000 1.058 163 V HN 0.740 nan 8.190 nan 0.000 0.440 164 L N 1.612 122.827 121.223 -0.015 0.000 2.277 164 L HA 1.058 5.399 4.340 0.003 0.000 0.254 164 L C -0.024 176.838 176.870 -0.012 0.000 1.044 164 L CA 0.042 54.870 54.840 -0.020 0.000 0.842 164 L CB 2.023 44.067 42.059 -0.026 0.000 1.422 164 L HN 1.033 nan 8.230 nan 0.000 0.422 165 V N -0.713 119.192 119.914 -0.015 0.000 3.159 165 V HA 0.902 5.024 4.120 0.003 0.000 0.308 165 V C -2.564 173.522 176.094 -0.013 0.000 1.190 165 V CA -1.340 60.954 62.300 -0.010 0.000 1.037 165 V CB 1.422 33.242 31.823 -0.006 0.000 1.060 165 V HN 0.609 nan 8.190 nan 0.000 0.437 166 P HA 0.000 nan 4.420 nan 0.000 0.216 166 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 166 P CB 0.000 31.697 31.700 -0.005 0.000 0.726